Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12208. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\YEAR 3\Transition states\Exercise 2\Endo_IRC_initial_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ---------------------- endo IRC initial B3LYP ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.89331 -0.6916 -0.28107 C 0.91123 0.76293 -0.10941 C 2.07448 1.42536 -0.01419 C 3.39892 0.72387 -0.11258 C 3.32525 -0.77472 0.23753 C 2.0171 -1.41087 -0.13662 H -0.06465 -1.14854 -0.53026 H -0.05421 1.26771 -0.06313 H 2.12144 2.5043 0.10803 H 3.77453 0.84487 -1.15216 H 4.16486 -1.3078 -0.24924 H 2.0354 -2.49138 -0.25273 H 4.14534 1.21787 0.53913 H 3.47247 -0.90922 1.3313 C -2.72957 0.82956 -0.77508 C -2.75172 -0.49568 -1.00611 C -2.24724 -0.20769 1.21034 H -3.0411 -0.32476 1.95896 H -1.21285 -0.28834 1.57278 O -2.40992 1.09183 0.56571 O -2.44863 -1.20634 0.16506 H -2.88771 1.72004 -1.34398 H -2.93564 -1.13555 -1.84179 Add virtual bond connecting atoms H19 and H7 Dist= 4.81D+00. Add virtual bond connecting atoms H19 and H8 Dist= 4.80D+00. Add virtual bond connecting atoms O20 and H8 Dist= 4.62D+00. Add virtual bond connecting atoms O21 and H7 Dist= 4.69D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 estimate D2E/DX2 ! ! R2 R(1,6) 1.3421 estimate D2E/DX2 ! ! R3 R(1,7) 1.0902 estimate D2E/DX2 ! ! R4 R(2,3) 1.342 estimate D2E/DX2 ! ! R5 R(2,8) 1.0904 estimate D2E/DX2 ! ! R6 R(3,4) 1.502 estimate D2E/DX2 ! ! R7 R(3,9) 1.0869 estimate D2E/DX2 ! ! R8 R(4,5) 1.5407 estimate D2E/DX2 ! ! R9 R(4,10) 1.112 estimate D2E/DX2 ! ! R10 R(4,13) 1.1072 estimate D2E/DX2 ! ! R11 R(5,6) 1.502 estimate D2E/DX2 ! ! R12 R(5,11) 1.1073 estimate D2E/DX2 ! ! R13 R(5,14) 1.1118 estimate D2E/DX2 ! ! R14 R(6,12) 1.0869 estimate D2E/DX2 ! ! R15 R(7,19) 2.5458 estimate D2E/DX2 ! ! R16 R(7,21) 2.484 estimate D2E/DX2 ! ! R17 R(8,19) 2.5377 estimate D2E/DX2 ! ! R18 R(8,20) 2.4445 estimate D2E/DX2 ! ! R19 R(15,16) 1.3454 estimate D2E/DX2 ! ! R20 R(15,20) 1.4031 estimate D2E/DX2 ! ! R21 R(15,22) 1.0685 estimate D2E/DX2 ! ! R22 R(16,21) 1.403 estimate D2E/DX2 ! ! R23 R(16,23) 1.0685 estimate D2E/DX2 ! ! R24 R(17,18) 1.0974 estimate D2E/DX2 ! ! R25 R(17,19) 1.099 estimate D2E/DX2 ! ! R26 R(17,20) 1.4597 estimate D2E/DX2 ! ! R27 R(17,21) 1.4596 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6209 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.9841 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.3948 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.603 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.9902 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.4068 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.9481 estimate D2E/DX2 ! ! A8 A(2,3,9) 122.3738 estimate D2E/DX2 ! ! A9 A(4,3,9) 115.6524 estimate D2E/DX2 ! ! A10 A(3,4,5) 113.4049 estimate D2E/DX2 ! ! A11 A(3,4,10) 107.9564 estimate D2E/DX2 ! ! A12 A(3,4,13) 110.336 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.5385 estimate D2E/DX2 ! ! A14 A(5,4,13) 109.4176 estimate D2E/DX2 ! ! A15 A(10,4,13) 105.9039 estimate D2E/DX2 ! ! A16 A(4,5,6) 113.391 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.3973 estimate D2E/DX2 ! ! A18 A(4,5,14) 109.5659 estimate D2E/DX2 ! ! A19 A(6,5,11) 110.3041 estimate D2E/DX2 ! ! A20 A(6,5,14) 108.0086 estimate D2E/DX2 ! ! A21 A(11,5,14) 105.8919 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.946 estimate D2E/DX2 ! ! A23 A(1,6,12) 122.3712 estimate D2E/DX2 ! ! A24 A(5,6,12) 115.6585 estimate D2E/DX2 ! ! A25 A(1,7,19) 93.7764 estimate D2E/DX2 ! ! A26 A(1,7,21) 142.0998 estimate D2E/DX2 ! ! A27 A(19,7,21) 48.9867 estimate D2E/DX2 ! ! A28 A(2,8,19) 98.4963 estimate D2E/DX2 ! ! A29 A(2,8,20) 146.1833 estimate D2E/DX2 ! ! A30 A(19,8,20) 49.464 estimate D2E/DX2 ! ! A31 A(16,15,20) 110.6074 estimate D2E/DX2 ! ! A32 A(16,15,22) 136.6402 estimate D2E/DX2 ! ! A33 A(20,15,22) 112.7521 estimate D2E/DX2 ! ! A34 A(15,16,21) 110.6111 estimate D2E/DX2 ! ! A35 A(15,16,23) 136.6378 estimate D2E/DX2 ! ! A36 A(21,16,23) 112.7508 estimate D2E/DX2 ! ! A37 A(18,17,19) 116.6189 estimate D2E/DX2 ! ! A38 A(18,17,20) 108.3972 estimate D2E/DX2 ! ! A39 A(18,17,21) 108.4049 estimate D2E/DX2 ! ! A40 A(19,17,20) 108.4126 estimate D2E/DX2 ! ! A41 A(19,17,21) 108.4104 estimate D2E/DX2 ! ! A42 A(20,17,21) 106.1091 estimate D2E/DX2 ! ! A43 A(7,19,8) 57.9093 estimate D2E/DX2 ! ! A44 A(7,19,17) 100.1871 estimate D2E/DX2 ! ! A45 A(8,19,17) 99.912 estimate D2E/DX2 ! ! A46 A(8,20,15) 89.2647 estimate D2E/DX2 ! ! A47 A(8,20,17) 94.0289 estimate D2E/DX2 ! ! A48 A(15,20,17) 106.3192 estimate D2E/DX2 ! ! A49 A(7,21,16) 87.8158 estimate D2E/DX2 ! ! A50 A(7,21,17) 92.988 estimate D2E/DX2 ! ! A51 A(16,21,17) 106.3223 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 10.534 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -169.4053 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -169.3258 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 10.735 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.5673 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.6952 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -178.5807 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.4528 estimate D2E/DX2 ! ! D9 D(2,1,7,19) -59.094 estimate D2E/DX2 ! ! D10 D(2,1,7,21) -49.4333 estimate D2E/DX2 ! ! D11 D(6,1,7,19) 121.049 estimate D2E/DX2 ! ! D12 D(6,1,7,21) 130.7097 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 1.5749 estimate D2E/DX2 ! ! D14 D(1,2,3,9) 179.6519 estimate D2E/DX2 ! ! D15 D(8,2,3,4) -178.4893 estimate D2E/DX2 ! ! D16 D(8,2,3,9) -0.4122 estimate D2E/DX2 ! ! D17 D(1,2,8,19) 46.5591 estimate D2E/DX2 ! ! D18 D(1,2,8,20) 29.8452 estimate D2E/DX2 ! ! D19 D(3,2,8,19) -133.3789 estimate D2E/DX2 ! ! D20 D(3,2,8,20) -150.0928 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -23.2208 estimate D2E/DX2 ! ! D22 D(2,3,4,10) 98.337 estimate D2E/DX2 ! ! D23 D(2,3,4,13) -146.3657 estimate D2E/DX2 ! ! D24 D(9,3,4,5) 158.5808 estimate D2E/DX2 ! ! D25 D(9,3,4,10) -79.8614 estimate D2E/DX2 ! ! D26 D(9,3,4,13) 35.4359 estimate D2E/DX2 ! ! D27 D(3,4,5,6) 32.3492 estimate D2E/DX2 ! ! D28 D(3,4,5,11) 155.9311 estimate D2E/DX2 ! ! D29 D(3,4,5,14) -88.396 estimate D2E/DX2 ! ! D30 D(10,4,5,6) -88.3189 estimate D2E/DX2 ! ! D31 D(10,4,5,11) 35.263 estimate D2E/DX2 ! ! D32 D(10,4,5,14) 150.936 estimate D2E/DX2 ! ! D33 D(13,4,5,6) 155.9977 estimate D2E/DX2 ! ! D34 D(13,4,5,11) -80.4204 estimate D2E/DX2 ! ! D35 D(13,4,5,14) 35.2526 estimate D2E/DX2 ! ! D36 D(4,5,6,1) -23.2107 estimate D2E/DX2 ! ! D37 D(4,5,6,12) 158.5434 estimate D2E/DX2 ! ! D38 D(11,5,6,1) -146.2949 estimate D2E/DX2 ! ! D39 D(11,5,6,12) 35.4592 estimate D2E/DX2 ! ! D40 D(14,5,6,1) 98.4098 estimate D2E/DX2 ! ! D41 D(14,5,6,12) -79.8361 estimate D2E/DX2 ! ! D42 D(1,7,19,8) 55.7448 estimate D2E/DX2 ! ! D43 D(1,7,19,17) 151.1242 estimate D2E/DX2 ! ! D44 D(21,7,19,8) -116.403 estimate D2E/DX2 ! ! D45 D(21,7,19,17) -21.0236 estimate D2E/DX2 ! ! D46 D(1,7,21,16) 108.8568 estimate D2E/DX2 ! ! D47 D(1,7,21,17) 2.6182 estimate D2E/DX2 ! ! D48 D(19,7,21,16) 121.6784 estimate D2E/DX2 ! ! D49 D(19,7,21,17) 15.4399 estimate D2E/DX2 ! ! D50 D(2,8,19,7) -52.3085 estimate D2E/DX2 ! ! D51 D(2,8,19,17) -148.1828 estimate D2E/DX2 ! ! D52 D(20,8,19,7) 115.534 estimate D2E/DX2 ! ! D53 D(20,8,19,17) 19.6597 estimate D2E/DX2 ! ! D54 D(2,8,20,15) -98.8152 estimate D2E/DX2 ! ! D55 D(2,8,20,17) 7.4929 estimate D2E/DX2 ! ! D56 D(19,8,20,15) -120.7938 estimate D2E/DX2 ! ! D57 D(19,8,20,17) -14.4857 estimate D2E/DX2 ! ! D58 D(20,15,16,21) 0.012 estimate D2E/DX2 ! ! D59 D(20,15,16,23) -179.7684 estimate D2E/DX2 ! ! D60 D(22,15,16,21) 179.7654 estimate D2E/DX2 ! ! D61 D(22,15,16,23) -0.0149 estimate D2E/DX2 ! ! D62 D(16,15,20,8) 92.8836 estimate D2E/DX2 ! ! D63 D(16,15,20,17) -1.0993 estimate D2E/DX2 ! ! D64 D(22,15,20,8) -86.9329 estimate D2E/DX2 ! ! D65 D(22,15,20,17) 179.0842 estimate D2E/DX2 ! ! D66 D(15,16,21,7) -91.3945 estimate D2E/DX2 ! ! D67 D(15,16,21,17) 1.0807 estimate D2E/DX2 ! ! D68 D(23,16,21,7) 88.442 estimate D2E/DX2 ! ! D69 D(23,16,21,17) -179.0829 estimate D2E/DX2 ! ! D70 D(18,17,19,7) 151.6649 estimate D2E/DX2 ! ! D71 D(18,17,19,8) -149.4362 estimate D2E/DX2 ! ! D72 D(20,17,19,7) -85.7257 estimate D2E/DX2 ! ! D73 D(20,17,19,8) -26.8268 estimate D2E/DX2 ! ! D74 D(21,17,19,7) 29.047 estimate D2E/DX2 ! ! D75 D(21,17,19,8) 87.946 estimate D2E/DX2 ! ! D76 D(18,17,20,8) 155.0309 estimate D2E/DX2 ! ! D77 D(18,17,20,15) -114.5556 estimate D2E/DX2 ! ! D78 D(19,17,20,8) 27.5579 estimate D2E/DX2 ! ! D79 D(19,17,20,15) 117.9714 estimate D2E/DX2 ! ! D80 D(21,17,20,8) -88.7126 estimate D2E/DX2 ! ! D81 D(21,17,20,15) 1.7009 estimate D2E/DX2 ! ! D82 D(18,17,21,7) -156.8457 estimate D2E/DX2 ! ! D83 D(18,17,21,16) 114.5571 estimate D2E/DX2 ! ! D84 D(19,17,21,7) -29.369 estimate D2E/DX2 ! ! D85 D(19,17,21,16) -117.9662 estimate D2E/DX2 ! ! D86 D(20,17,21,7) 86.9029 estimate D2E/DX2 ! ! D87 D(20,17,21,16) -1.6942 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.893311 -0.691601 -0.281066 2 6 0 0.911229 0.762929 -0.109405 3 6 0 2.074477 1.425360 -0.014187 4 6 0 3.398920 0.723872 -0.112583 5 6 0 3.325247 -0.774723 0.237527 6 6 0 2.017099 -1.410871 -0.136622 7 1 0 -0.064652 -1.148543 -0.530258 8 1 0 -0.054214 1.267709 -0.063127 9 1 0 2.121437 2.504304 0.108029 10 1 0 3.774533 0.844869 -1.152164 11 1 0 4.164860 -1.307801 -0.249237 12 1 0 2.035396 -2.491380 -0.252728 13 1 0 4.145337 1.217868 0.539127 14 1 0 3.472473 -0.909223 1.331297 15 6 0 -2.729567 0.829560 -0.775075 16 6 0 -2.751722 -0.495681 -1.006107 17 6 0 -2.247243 -0.207693 1.210342 18 1 0 -3.041101 -0.324761 1.958962 19 1 0 -1.212845 -0.288340 1.572780 20 8 0 -2.409921 1.091825 0.565711 21 8 0 -2.448626 -1.206339 0.165057 22 1 0 -2.887711 1.720040 -1.343981 23 1 0 -2.935643 -1.135547 -1.841787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464734 0.000000 3 C 2.438832 1.342024 0.000000 4 C 2.882712 2.488000 1.501971 0.000000 5 C 2.488003 2.883092 2.543256 1.540711 0.000000 6 C 1.342055 2.439077 2.839452 2.543056 1.501973 7 H 1.090223 2.187050 3.386322 3.959384 3.495805 8 H 2.187281 1.090424 2.135082 3.496046 3.960136 9 H 3.445794 2.131729 1.086859 2.202401 3.495418 10 H 3.379496 3.048372 2.126535 1.111960 2.180866 11 H 3.329226 3.859221 3.448930 2.175554 1.107277 12 H 2.131752 3.445986 3.924192 3.495237 2.202493 13 H 3.859334 3.329717 2.153525 1.107202 2.175759 14 H 3.049451 3.381078 3.035621 2.181100 1.111800 15 C 3.960205 3.701750 4.900282 6.165097 6.345066 16 C 3.721604 3.975599 5.288336 6.333727 6.209190 17 C 3.510206 3.558059 4.779498 5.873423 5.685115 18 H 4.542235 4.591527 5.755465 6.845787 6.610309 19 H 2.834653 2.906304 4.032582 5.013322 4.755391 20 O 3.848244 3.404995 4.534022 5.859873 6.040187 21 O 3.410649 3.904097 5.236070 6.164138 5.790436 22 H 4.608897 4.107576 5.145726 6.483087 6.879379 23 H 4.158585 4.626422 5.916052 6.824535 6.607003 6 7 8 9 10 6 C 0.000000 7 H 2.134819 0.000000 8 H 3.386817 2.461015 0.000000 9 H 3.924199 4.304612 2.508370 0.000000 10 H 3.034512 4.370332 4.003011 2.659800 0.000000 11 H 2.153180 4.241828 4.946562 4.339972 2.366774 12 H 1.086883 2.508074 4.305017 5.009432 3.868351 13 H 3.449102 4.946463 4.242808 2.436582 1.771183 14 H 2.127099 4.004237 4.372753 3.869606 3.055431 15 C 5.287532 3.327852 2.802920 5.207387 6.515040 16 C 4.933075 2.805888 3.357872 5.829999 6.664114 17 C 4.631043 2.945945 2.933924 5.258839 6.553709 18 H 5.581800 3.966621 3.942879 6.171010 7.582876 19 H 3.822914 2.545794 2.537697 4.589313 5.795121 20 O 5.133738 3.423548 2.444530 4.768414 6.423360 21 O 4.480574 2.483976 3.450535 5.887071 6.683579 22 H 5.942851 4.106163 3.142276 5.273990 6.722218 23 H 5.245288 3.156401 4.152337 6.528733 7.030227 11 12 13 14 15 11 H 0.000000 12 H 2.436286 0.000000 13 H 2.645922 4.340208 0.000000 14 H 1.770975 2.660366 2.367445 0.000000 15 C 7.237261 5.831497 7.010151 6.776833 0.000000 16 C 7.005105 5.240887 7.272786 6.661462 1.345411 17 C 6.667509 5.069201 6.583907 5.763846 2.291378 18 H 7.600552 5.946144 7.486022 6.569795 2.984036 19 H 5.768774 4.328618 5.661026 4.732443 3.010410 20 O 7.046282 5.768019 6.556524 6.260421 1.403091 21 O 6.627227 4.683196 7.035414 6.042169 2.260013 22 H 7.752744 6.569922 7.298084 7.383907 1.068465 23 H 7.278944 5.392089 7.832470 7.154274 2.245437 16 17 18 19 20 16 C 0.000000 17 C 2.291306 0.000000 18 H 2.984056 1.097428 0.000000 19 H 3.010281 1.099020 1.868952 0.000000 20 O 2.260003 1.459712 2.084767 2.086153 0.000000 21 O 1.403042 1.459613 2.084779 2.086040 2.333148 22 H 2.245456 3.263575 3.887695 3.917430 2.066364 23 H 1.068465 3.263480 3.887697 3.917277 3.321689 21 22 23 21 O 0.000000 22 H 3.321699 0.000000 23 H 2.066306 2.899049 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 0.893311 -0.691601 -0.281066 2 6 0 0.911229 0.762929 -0.109405 3 6 0 2.074477 1.425360 -0.014187 4 6 0 3.398920 0.723872 -0.112583 5 6 0 3.325247 -0.774723 0.237527 6 6 0 2.017099 -1.410871 -0.136622 7 1 0 -0.064652 -1.148543 -0.530258 8 1 0 -0.054214 1.267709 -0.063127 9 1 0 2.121437 2.504304 0.108029 10 1 0 3.774533 0.844869 -1.152164 11 1 0 4.164860 -1.307801 -0.249237 12 1 0 2.035396 -2.491380 -0.252728 13 1 0 4.145337 1.217868 0.539127 14 1 0 3.472473 -0.909223 1.331297 15 6 0 -2.729567 0.829560 -0.775075 16 6 0 -2.751722 -0.495681 -1.006107 17 6 0 -2.247243 -0.207693 1.210342 18 1 0 -3.041101 -0.324761 1.958962 19 1 0 -1.212845 -0.288340 1.572780 20 8 0 -2.409921 1.091825 0.565711 21 8 0 -2.448626 -1.206339 0.165057 22 1 0 -2.887711 1.720040 -1.343981 23 1 0 -2.935643 -1.135547 -1.841787 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3683547 0.5165372 0.4715817 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.688113221306 -1.306936264913 -0.531137788311 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 1.688113221306 -1.306936264913 -0.531137788311 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 1.688113221306 -1.306936264913 -0.531137788311 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.688113221306 -1.306936264913 -0.531137788311 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.721973166300 1.441727089221 -0.206745510614 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 1.721973166300 1.441727089221 -0.206745510614 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 1.721973166300 1.441727089221 -0.206745510614 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.721973166300 1.441727089221 -0.206745510614 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.920193234481 2.693540395395 -0.026809567693 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 3.920193234481 2.693540395395 -0.026809567693 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 3.920193234481 2.693540395395 -0.026809567693 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.920193234481 2.693540395395 -0.026809567693 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 6.423027864052 1.367920342733 -0.212751060264 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 6.423027864052 1.367920342733 -0.212751060264 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 6.423027864052 1.367920342733 -0.212751060264 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 6.423027864052 1.367920342733 -0.212751060264 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 6.283806243604 -1.464013799881 0.448860956120 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 6.283806243604 -1.464013799881 0.448860956120 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 6.283806243604 -1.464013799881 0.448860956120 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 6.283806243604 -1.464013799881 0.448860956120 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 3.811764855735 -2.666159450826 -0.258178186773 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 3.811764855735 -2.666159450826 -0.258178186773 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 3.811764855735 -2.666159450826 -0.258178186773 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 3.811764855735 -2.666159450826 -0.258178186773 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.122174441399 -2.170431614077 -1.002042422817 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.122174441399 -2.170431614077 -1.002042422817 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.102449758864 2.395622935165 -0.119292764636 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.102449758864 2.395622935165 -0.119292764636 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 4.008934649169 4.732449073535 0.204145201364 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 4.008934649169 4.732449073535 0.204145201364 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 7.132833552040 1.596571578980 -2.177274443215 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 7.132833552040 1.596571578980 -2.177274443215 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 7.870444932733 -2.471385130455 -0.470989695227 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 7.870444932733 -2.471385130455 -0.470989695227 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 3.846341299481 -4.708025542833 -0.477586729157 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 3.846341299481 -4.708025542833 -0.477586729157 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 7.833551517974 2.301437579612 1.018802357799 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 7.833551517974 2.301437579612 1.018802357799 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 6.562023078766 -1.718181947764 2.515786708487 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 6.562023078766 -1.718181947764 2.515786708487 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -5.158134187095 1.567641011027 -1.464679505492 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 42 SP 3 bf 108 - 111 -5.158134187095 1.567641011027 -1.464679505492 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 43 SP 1 bf 112 - 115 -5.158134187095 1.567641011027 -1.464679505492 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -5.158134187095 1.567641011027 -1.464679505492 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -5.200000916634 -0.936701541601 -1.901266713425 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -5.200000916634 -0.936701541601 -1.901266713425 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -5.200000916634 -0.936701541601 -1.901266713425 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -5.200000916634 -0.936701541601 -1.901266713425 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.246673800076 -0.392483033826 2.287214884084 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -4.246673800076 -0.392483033826 2.287214884084 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -4.246673800076 -0.392483033826 2.287214884084 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.246673800076 -0.392483033826 2.287214884084 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -5.746847994967 -0.613709584363 3.701901661684 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -5.746847994967 -0.613709584363 3.701901661684 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -2.291944858365 -0.544883657894 2.972123444234 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -2.291944858365 -0.544883657894 2.972123444234 0.1612777588D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -4.554090817888 2.063250072156 1.069038837315 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -4.554090817888 2.063250072156 1.069038837315 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -4.554090817888 2.063250072156 1.069038837315 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -4.554090817888 2.063250072156 1.069038837315 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 -4.627232402650 -2.279650500768 0.311912503270 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 O21 Shell 62 SP 3 bf 172 - 175 -4.627232402650 -2.279650500768 0.311912503270 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 O21 Shell 63 SP 1 bf 176 - 179 -4.627232402650 -2.279650500768 0.311912503270 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 -4.627232402650 -2.279650500768 0.311912503270 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.456983139417 3.250404319589 -2.539756040847 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 -5.456983139417 3.250404319589 -2.539756040847 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.547561162879 -2.145873064571 -3.480473048154 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 -5.547561162879 -2.145873064571 -3.480473048154 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 581.0748892721 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= 1.19D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.525358515 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0097 ********************************************************************** 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 -- -19.17933 -19.17894 -10.29718 -10.24073 -10.23993 Alpha occ. eigenvalues -- -10.18285 -10.18257 -10.17614 -10.17566 -10.17112 Alpha occ. eigenvalues -- -10.17057 -1.09553 -1.00650 -0.82575 -0.76864 Alpha occ. eigenvalues -- -0.73122 -0.73068 -0.64930 -0.61605 -0.60752 Alpha occ. eigenvalues -- -0.58021 -0.53755 -0.50979 -0.48871 -0.47353 Alpha occ. eigenvalues -- -0.45063 -0.43961 -0.43701 -0.41381 -0.40431 Alpha occ. eigenvalues -- -0.39336 -0.37921 -0.36016 -0.35877 -0.35484 Alpha occ. eigenvalues -- -0.34821 -0.31983 -0.30665 -0.29577 -0.19899 Alpha occ. eigenvalues -- -0.19687 Alpha virt. eigenvalues -- -0.01472 0.03241 0.09040 0.09774 0.10374 Alpha virt. eigenvalues -- 0.11611 0.12303 0.13762 0.13798 0.15246 Alpha virt. eigenvalues -- 0.15471 0.15537 0.16808 0.17522 0.18293 Alpha virt. eigenvalues -- 0.20003 0.21165 0.21921 0.24622 0.26740 Alpha virt. eigenvalues -- 0.27574 0.32543 0.34385 0.38532 0.43534 Alpha virt. eigenvalues -- 0.46712 0.48821 0.50540 0.51127 0.52909 Alpha virt. eigenvalues -- 0.53587 0.54802 0.55296 0.58658 0.59254 Alpha virt. eigenvalues -- 0.60085 0.60675 0.61537 0.61796 0.63453 Alpha virt. eigenvalues -- 0.64910 0.65939 0.67204 0.68992 0.71890 Alpha virt. eigenvalues -- 0.73579 0.74092 0.76337 0.79058 0.81896 Alpha virt. eigenvalues -- 0.83043 0.84268 0.85086 0.85843 0.86560 Alpha virt. eigenvalues -- 0.87098 0.89788 0.91014 0.91238 0.91360 Alpha virt. eigenvalues -- 0.93962 0.95855 0.96445 0.97613 0.98802 Alpha virt. eigenvalues -- 1.00813 1.05153 1.05511 1.07511 1.08865 Alpha virt. eigenvalues -- 1.14116 1.17819 1.19197 1.22217 1.26954 Alpha virt. eigenvalues -- 1.27907 1.35463 1.36661 1.37601 1.39995 Alpha virt. eigenvalues -- 1.41805 1.42914 1.44959 1.50291 1.52066 Alpha virt. eigenvalues -- 1.54689 1.57430 1.59161 1.63037 1.67521 Alpha virt. eigenvalues -- 1.72001 1.75461 1.76365 1.85582 1.86599 Alpha virt. eigenvalues -- 1.87862 1.88036 1.90695 1.90821 1.93621 Alpha virt. eigenvalues -- 1.93664 1.96751 2.00106 2.03235 2.04750 Alpha virt. eigenvalues -- 2.06352 2.08142 2.17182 2.17523 2.17833 Alpha virt. eigenvalues -- 2.20742 2.21041 2.21424 2.23060 2.24719 Alpha virt. eigenvalues -- 2.34312 2.34784 2.36974 2.38263 2.40079 Alpha virt. eigenvalues -- 2.51779 2.51873 2.54485 2.56522 2.58715 Alpha virt. eigenvalues -- 2.63613 2.67682 2.69916 2.69993 2.71991 Alpha virt. eigenvalues -- 2.75971 2.76223 2.82365 2.87529 2.98229 Alpha virt. eigenvalues -- 3.08987 3.20692 3.93988 3.99954 4.11185 Alpha virt. eigenvalues -- 4.15482 4.17216 4.19955 4.30697 4.36430 Alpha virt. eigenvalues -- 4.37478 4.40540 4.62889 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17933 -19.17894 -10.29718 -10.24073 -10.23993 1 1 C 1S -0.00001 -0.00001 0.00004 0.00006 -0.00001 2 2S -0.00006 -0.00003 0.00014 0.00014 0.00005 3 2PX 0.00000 0.00005 0.00004 -0.00007 0.00005 4 2PY 0.00000 0.00003 -0.00001 -0.00011 0.00008 5 2PZ -0.00001 0.00004 0.00001 0.00000 0.00002 6 3S 0.00062 0.00015 -0.00134 -0.00157 -0.00058 7 3PX 0.00028 -0.00063 -0.00057 0.00046 -0.00080 8 3PY 0.00050 -0.00053 0.00024 0.00086 -0.00216 9 3PZ 0.00014 -0.00026 -0.00014 0.00014 -0.00038 10 4XX -0.00002 -0.00002 0.00000 0.00002 0.00001 11 4YY 0.00002 -0.00005 0.00004 0.00006 -0.00011 12 4ZZ -0.00003 -0.00004 0.00006 0.00009 0.00000 13 4XY 0.00003 0.00001 0.00004 0.00002 -0.00004 14 4XZ 0.00001 0.00000 0.00000 -0.00001 0.00000 15 4YZ 0.00001 0.00000 0.00000 0.00001 -0.00001 16 2 C 1S -0.00001 -0.00001 0.00003 0.00005 0.00000 17 2S -0.00002 -0.00003 0.00010 0.00015 -0.00005 18 2PX 0.00006 0.00001 0.00000 -0.00003 -0.00004 19 2PY -0.00006 0.00001 0.00002 0.00009 0.00008 20 2PZ 0.00001 0.00000 0.00001 0.00005 0.00003 21 3S 0.00008 0.00023 -0.00085 -0.00174 0.00056 22 3PX -0.00083 0.00006 -0.00002 0.00001 0.00068 23 3PY 0.00088 -0.00037 -0.00041 -0.00062 -0.00218 24 3PZ 0.00002 0.00002 -0.00007 -0.00018 -0.00031 25 4XX -0.00002 -0.00002 0.00000 0.00000 -0.00003 26 4YY -0.00006 0.00002 0.00005 0.00005 0.00011 27 4ZZ -0.00004 -0.00002 0.00005 0.00008 0.00000 28 4XY 0.00000 -0.00003 -0.00003 -0.00002 -0.00004 29 4XZ -0.00001 0.00000 0.00000 -0.00001 -0.00001 30 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00001 31 3 C 1S 0.00000 0.00000 -0.00002 -0.00001 -0.00001 32 2S -0.00002 -0.00002 -0.00006 -0.00004 -0.00001 33 2PX -0.00001 0.00000 -0.00001 -0.00002 0.00001 34 2PY 0.00001 0.00000 0.00001 -0.00002 -0.00002 35 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 36 3S 0.00025 0.00006 0.00058 0.00081 0.00014 37 3PX 0.00021 -0.00016 -0.00035 -0.00051 -0.00080 38 3PY -0.00051 0.00002 -0.00018 0.00001 0.00064 39 3PZ -0.00002 -0.00002 -0.00004 0.00005 0.00012 40 4XX -0.00001 0.00001 0.00001 0.00002 0.00003 41 4YY 0.00002 0.00000 -0.00001 -0.00002 -0.00002 42 4ZZ 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 43 4XY 0.00001 0.00001 0.00001 0.00001 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 46 4 C 1S 0.00000 0.00000 0.00000 0.00001 -0.00001 47 2S 0.00001 -0.00001 0.00000 0.00002 -0.00003 48 2PX 0.00002 0.00000 0.00000 -0.00001 -0.00002 49 2PY 0.00000 0.00000 -0.00002 -0.00002 0.00000 50 2PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 51 3S -0.00031 0.00011 0.00008 0.00003 0.00062 52 3PX 0.00012 -0.00004 0.00005 0.00004 -0.00027 53 3PY -0.00002 0.00004 0.00007 0.00015 0.00019 54 3PZ -0.00005 0.00003 0.00008 0.00005 -0.00001 55 4XX -0.00001 0.00000 -0.00001 0.00000 0.00001 56 4YY 0.00000 0.00000 0.00001 0.00001 -0.00001 57 4ZZ -0.00001 0.00000 0.00000 0.00002 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 62 2S -0.00002 0.00000 0.00001 0.00000 0.00003 63 2PX 0.00000 0.00001 0.00002 -0.00002 0.00002 64 2PY 0.00000 0.00000 0.00002 0.00001 0.00000 65 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 66 3S 0.00024 -0.00014 -0.00010 0.00029 -0.00064 67 3PX -0.00009 0.00007 0.00009 -0.00001 0.00028 68 3PY -0.00001 0.00001 -0.00011 -0.00008 0.00018 69 3PZ 0.00000 -0.00001 0.00000 -0.00010 0.00009 70 4XX 0.00000 -0.00001 -0.00001 0.00000 -0.00001 71 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 72 4ZZ -0.00001 -0.00001 0.00000 0.00001 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 74 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 -0.00002 -0.00002 0.00000 77 2S 0.00000 -0.00001 -0.00008 -0.00004 0.00001 78 2PX 0.00001 -0.00001 -0.00003 0.00000 -0.00002 79 2PY 0.00000 0.00000 0.00000 0.00002 -0.00002 80 2PZ 0.00001 -0.00001 0.00001 -0.00001 -0.00001 81 3S -0.00017 0.00019 0.00104 0.00055 -0.00006 82 3PX -0.00013 0.00009 -0.00038 -0.00054 0.00079 83 3PY -0.00015 0.00035 0.00047 -0.00021 0.00067 84 3PZ -0.00007 0.00010 -0.00003 -0.00008 0.00024 85 4XX 0.00001 0.00000 0.00001 0.00002 -0.00002 86 4YY 0.00000 0.00001 0.00000 -0.00003 0.00002 87 4ZZ -0.00001 -0.00001 -0.00003 -0.00002 0.00001 88 4XY 0.00000 -0.00001 -0.00002 -0.00001 0.00000 89 4XZ 0.00000 0.00000 0.00001 0.00001 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00001 0.00007 -0.00006 -0.00010 0.00011 92 2S 0.00023 -0.00095 0.00015 0.00136 -0.00166 93 8 H 1S 0.00006 -0.00001 -0.00003 -0.00011 -0.00012 94 2S -0.00118 0.00013 0.00042 0.00104 0.00163 95 9 H 1S 0.00003 -0.00001 -0.00001 -0.00002 -0.00006 96 2S 0.00022 0.00000 0.00003 -0.00013 -0.00028 97 10 H 1S 0.00000 0.00000 0.00001 0.00001 -0.00002 98 2S -0.00002 0.00000 0.00001 0.00002 -0.00001 99 11 H 1S 0.00000 0.00000 -0.00001 -0.00002 0.00002 100 2S 0.00000 0.00000 -0.00002 -0.00004 0.00002 101 12 H 1S -0.00001 0.00002 0.00000 -0.00003 0.00006 102 2S -0.00003 0.00016 0.00011 -0.00020 0.00031 103 13 H 1S 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 104 2S 0.00002 -0.00001 -0.00004 -0.00004 -0.00002 105 14 H 1S -0.00001 0.00001 0.00001 0.00000 0.00001 106 2S -0.00001 0.00000 -0.00001 0.00003 -0.00001 107 15 C 1S -0.00002 -0.00001 -0.00009 0.69583 0.70815 108 2S 0.00018 0.00008 -0.00032 0.03389 0.03530 109 2PX 0.00004 -0.00001 0.00003 0.00024 0.00025 110 2PY 0.00009 0.00005 0.00015 0.00031 -0.00025 111 2PZ 0.00035 -0.00005 0.00003 0.00075 0.00071 112 3S -0.00145 -0.00002 0.00029 -0.00484 -0.01325 113 3PX -0.00016 0.00008 0.00016 -0.00015 -0.00042 114 3PY -0.00045 -0.00014 -0.00097 -0.00032 0.00376 115 3PZ -0.00115 0.00051 0.00078 -0.00028 -0.00034 116 4XX -0.00002 -0.00002 -0.00010 -0.00681 -0.00669 117 4YY 0.00002 -0.00012 0.00001 -0.00648 -0.00616 118 4ZZ 0.00018 -0.00005 0.00012 -0.00650 -0.00630 119 4XY 0.00001 0.00002 -0.00002 -0.00002 0.00000 120 4XZ 0.00005 -0.00001 0.00007 0.00010 0.00013 121 4YZ 0.00010 0.00003 -0.00005 -0.00002 -0.00005 122 16 C 1S 0.00000 -0.00002 -0.00009 0.70782 -0.69618 123 2S 0.00009 0.00018 -0.00033 0.03451 -0.03473 124 2PX -0.00001 0.00004 0.00002 0.00023 -0.00026 125 2PY -0.00002 -0.00020 -0.00015 -0.00055 0.00000 126 2PZ -0.00007 0.00030 -0.00002 0.00061 -0.00074 127 3S -0.00007 -0.00151 0.00032 -0.00525 0.01321 128 3PX 0.00006 -0.00016 0.00020 -0.00020 0.00056 129 3PY -0.00007 0.00081 0.00064 0.00030 0.00341 130 3PZ 0.00050 -0.00096 0.00108 -0.00026 0.00161 131 4XX -0.00002 -0.00002 -0.00011 -0.00691 0.00657 132 4YY -0.00010 0.00010 -0.00001 -0.00660 0.00609 133 4ZZ -0.00007 0.00010 0.00014 -0.00659 0.00614 134 4XY -0.00002 -0.00003 0.00000 0.00000 0.00002 135 4XZ -0.00002 0.00004 0.00007 0.00010 -0.00012 136 4YZ -0.00005 -0.00013 0.00000 0.00002 -0.00009 137 17 C 1S 0.00002 0.00002 0.99307 0.00001 0.00000 138 2S 0.00018 0.00019 0.04851 -0.00046 0.00000 139 2PX -0.00004 -0.00004 -0.00020 0.00003 0.00000 140 2PY 0.00030 -0.00024 0.00017 0.00003 -0.00003 141 2PZ -0.00012 -0.00022 -0.00092 -0.00015 -0.00001 142 3S -0.00194 -0.00198 -0.01398 0.00230 0.00003 143 3PX 0.00009 0.00011 0.00011 -0.00051 -0.00001 144 3PY -0.00086 0.00066 -0.00015 0.00023 -0.00041 145 3PZ 0.00040 0.00070 0.00081 -0.00132 -0.00006 146 4XX 0.00003 0.00004 -0.00869 -0.00010 0.00000 147 4YY 0.00035 0.00025 -0.00877 0.00002 0.00000 148 4ZZ 0.00011 0.00021 -0.00873 0.00026 0.00000 149 4XY -0.00005 0.00004 0.00000 -0.00001 0.00002 150 4XZ 0.00003 0.00005 -0.00002 0.00007 0.00000 151 4YZ -0.00014 0.00019 -0.00001 -0.00005 -0.00001 152 18 H 1S 0.00011 0.00011 -0.00016 -0.00014 0.00000 153 2S 0.00005 0.00004 0.00262 -0.00006 -0.00001 154 19 H 1S 0.00011 0.00012 -0.00014 -0.00008 0.00001 155 2S 0.00007 0.00005 0.00268 0.00009 -0.00003 156 20 O 1S 0.99273 0.00370 -0.00009 0.00003 -0.00005 157 2S 0.02578 0.00014 -0.00010 0.00035 0.00003 158 2PX -0.00012 0.00001 -0.00001 0.00004 0.00006 159 2PY -0.00082 0.00001 0.00001 -0.00006 0.00003 160 2PZ -0.00040 0.00001 -0.00008 0.00002 0.00000 161 3S 0.01262 -0.00002 0.00188 -0.00126 0.00126 162 3PX 0.00007 0.00001 0.00011 -0.00001 -0.00006 163 3PY -0.00029 -0.00012 0.00006 0.00073 -0.00016 164 3PZ -0.00023 0.00004 0.00057 0.00028 0.00048 165 4XX -0.00812 0.00000 0.00001 0.00033 0.00014 166 4YY -0.00824 -0.00007 -0.00061 0.00018 -0.00005 167 4ZZ -0.00822 -0.00003 -0.00020 -0.00018 -0.00050 168 4XY 0.00000 0.00000 0.00004 -0.00002 -0.00003 169 4XZ -0.00003 -0.00001 -0.00006 -0.00015 -0.00020 170 4YZ 0.00000 -0.00002 0.00018 -0.00002 -0.00016 171 21 O 1S -0.00369 0.99273 -0.00009 0.00003 0.00005 172 2S -0.00005 0.02579 -0.00011 0.00034 -0.00002 173 2PX 0.00001 -0.00009 -0.00001 0.00004 -0.00005 174 2PY -0.00002 0.00091 0.00002 0.00005 0.00003 175 2PZ 0.00001 -0.00011 -0.00008 0.00004 0.00001 176 3S -0.00011 0.01260 0.00190 -0.00118 -0.00134 177 3PX 0.00001 0.00005 0.00012 -0.00005 0.00004 178 3PY 0.00009 0.00036 -0.00025 -0.00076 0.00000 179 3PZ 0.00007 -0.00012 0.00051 -0.00001 -0.00048 180 4XX 0.00006 -0.00811 0.00000 0.00033 -0.00013 181 4YY -0.00001 -0.00823 -0.00047 0.00012 0.00021 182 4ZZ 0.00004 -0.00820 -0.00035 -0.00013 0.00036 183 4XY 0.00000 0.00000 -0.00004 0.00006 -0.00008 184 4XZ -0.00001 -0.00002 -0.00009 -0.00014 0.00017 185 4YZ 0.00000 -0.00001 -0.00029 0.00015 -0.00029 186 22 H 1S 0.00008 0.00008 0.00008 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3S 0.53076 82 3PX 0.18586 83 3PY 0.23509 84 3PZ 0.41251 85 4XX -0.00015 86 4YY 0.01398 87 4ZZ -0.02299 88 4XY 0.00925 89 4XZ 0.00643 90 4YZ 0.00212 91 7 H 1S 0.52937 92 2S 0.32408 93 8 H 1S 0.52891 94 2S 0.32302 95 9 H 1S 0.53346 96 2S 0.34375 97 10 H 1S 0.52414 98 2S 0.33033 99 11 H 1S 0.52718 100 2S 0.33468 101 12 H 1S 0.53339 102 2S 0.34326 103 13 H 1S 0.52723 104 2S 0.33491 105 14 H 1S 0.52426 106 2S 0.33087 107 15 C 1S 1.99174 108 2S 0.70905 109 2PX 0.64171 110 2PY 0.78917 111 2PZ 0.59457 112 3S 0.46191 113 3PX 0.42262 114 3PY 0.16904 115 3PZ 0.12269 116 4XX -0.02460 117 4YY 0.01556 118 4ZZ 0.00722 119 4XY 0.00759 120 4XZ 0.01037 121 4YZ 0.01635 122 16 C 1S 1.99175 123 2S 0.70908 124 2PX 0.64277 125 2PY 0.73994 126 2PZ 0.64284 127 3S 0.46210 128 3PX 0.42159 129 3PY 0.14505 130 3PZ 0.14693 131 4XX -0.02461 132 4YY 0.00689 133 4ZZ 0.01038 134 4XY 0.01102 135 4XZ 0.00716 136 4YZ 0.02165 137 17 C 1S 1.99200 138 2S 0.71387 139 2PX 0.79101 140 2PY 0.51455 141 2PZ 0.64989 142 3S 0.48418 143 3PX 0.30417 144 3PY 0.10649 145 3PZ 0.18093 146 4XX 0.01199 147 4YY 0.00095 148 4ZZ 0.00299 149 4XY 0.00998 150 4XZ 0.01886 151 4YZ 0.02195 152 18 H 1S 0.53804 153 2S 0.30244 154 19 H 1S 0.53440 155 2S 0.29315 156 20 O 1S 1.99241 157 2S 0.90295 158 2PX 1.11612 159 2PY 0.93077 160 2PZ 0.84791 161 3S 1.01518 162 3PX 0.67958 163 3PY 0.54304 164 3PZ 0.44582 165 4XX -0.01392 166 4YY 0.00264 167 4ZZ 0.00852 168 4XY 0.00337 169 4XZ 0.00464 170 4YZ 0.00781 171 21 O 1S 1.99242 172 2S 0.90295 173 2PX 1.11606 174 2PY 0.96552 175 2PZ 0.81310 176 3S 1.01477 177 3PX 0.68011 178 3PY 0.57972 179 3PZ 0.40967 180 4XX -0.01394 181 4YY -0.00242 182 4ZZ 0.00951 183 4XY 0.00411 184 4XZ 0.00391 185 4YZ 0.01184 186 22 H 1S 0.52969 187 2S 0.30150 188 23 H 1S 0.52972 189 2S 0.30151 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.870340 0.427175 -0.031720 -0.028899 -0.030471 0.663522 2 C 0.427175 4.874065 0.664467 -0.030446 -0.028853 -0.032508 3 C -0.031720 0.664467 4.932349 0.371289 -0.028633 -0.037657 4 C -0.028899 -0.030446 0.371289 5.041078 0.362909 -0.028709 5 C -0.030471 -0.028853 -0.028633 0.362909 5.041050 0.371205 6 C 0.663522 -0.032508 -0.037657 -0.028709 0.371205 4.935468 7 H 0.351323 -0.048412 0.005910 -0.000080 0.005976 -0.047037 8 H -0.049198 0.347381 -0.046125 0.006018 -0.000111 0.006078 9 H 0.005259 -0.035862 0.361688 -0.056040 0.004291 0.000229 10 H 0.003199 -0.006297 -0.041608 0.359573 -0.035363 0.001124 11 H 0.002369 0.000767 0.003493 -0.032627 0.365285 -0.030480 12 H -0.035709 0.005234 0.000230 0.004286 -0.055984 0.361645 13 H 0.000750 0.002285 -0.030526 0.365429 -0.032721 0.003531 14 H -0.006271 0.003154 0.001256 -0.035534 0.359742 -0.041809 15 C -0.000007 0.001989 0.000054 -0.000001 0.000000 0.000015 16 C 0.000876 0.000203 0.000007 0.000000 0.000000 0.000054 17 C -0.000973 -0.000274 -0.000023 0.000001 -0.000004 -0.000105 18 H -0.000010 -0.000045 0.000001 0.000000 0.000000 0.000001 19 H 0.006396 0.004630 0.000004 -0.000005 0.000013 0.000213 20 O -0.000378 -0.007084 0.000144 0.000000 0.000000 -0.000001 21 O -0.005593 -0.000502 -0.000003 0.000000 0.000000 0.000101 22 H 0.000018 0.000064 -0.000002 0.000000 0.000000 0.000000 23 H 0.000036 0.000016 0.000000 0.000000 0.000000 -0.000002 7 8 9 10 11 12 1 C 0.351323 -0.049198 0.005259 0.003199 0.002369 -0.035709 2 C -0.048412 0.347381 -0.035862 -0.006297 0.000767 0.005234 3 C 0.005910 -0.046125 0.361688 -0.041608 0.003493 0.000230 4 C -0.000080 0.006018 -0.056040 0.359573 -0.032627 0.004286 5 C 0.005976 -0.000111 0.004291 -0.035363 0.365285 -0.055984 6 C -0.047037 0.006078 0.000229 0.001124 -0.030480 0.361645 7 H 0.589326 -0.005423 -0.000160 0.000016 -0.000142 -0.007070 8 H -0.005423 0.590783 -0.007074 -0.000178 0.000008 -0.000159 9 H -0.000160 -0.007074 0.606930 0.002245 -0.000151 0.000012 10 H 0.000016 -0.000178 0.002245 0.612828 -0.009232 -0.000056 11 H -0.000142 0.000008 -0.000151 -0.009232 0.603563 -0.004118 12 H -0.007070 -0.000159 0.000012 -0.000056 -0.004118 0.606250 13 H 0.000009 -0.000132 -0.004103 -0.038240 0.001344 -0.000150 14 H -0.000158 0.000014 -0.000054 0.006468 -0.038219 0.002241 15 C -0.001015 -0.002931 0.000002 0.000000 0.000000 0.000000 16 C -0.000821 -0.001464 0.000001 0.000000 0.000000 0.000000 17 C -0.001534 -0.001583 0.000002 0.000000 0.000000 0.000004 18 H 0.000291 0.000340 0.000000 0.000000 0.000000 0.000000 19 H -0.003654 -0.004392 -0.000002 0.000000 0.000000 -0.000003 20 O 0.000449 0.019583 -0.000003 0.000000 0.000000 0.000000 21 O 0.015753 0.000655 0.000000 0.000000 0.000000 -0.000002 22 H -0.000023 -0.000130 0.000000 0.000000 0.000000 0.000000 23 H -0.000076 -0.000027 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000750 -0.006271 -0.000007 0.000876 -0.000973 -0.000010 2 C 0.002285 0.003154 0.001989 0.000203 -0.000274 -0.000045 3 C -0.030526 0.001256 0.000054 0.000007 -0.000023 0.000001 4 C 0.365429 -0.035534 -0.000001 0.000000 0.000001 0.000000 5 C -0.032721 0.359742 0.000000 0.000000 -0.000004 0.000000 6 C 0.003531 -0.041809 0.000015 0.000054 -0.000105 0.000001 7 H 0.000009 -0.000158 -0.001015 -0.000821 -0.001534 0.000291 8 H -0.000132 0.000014 -0.002931 -0.001464 -0.001583 0.000340 9 H -0.004103 -0.000054 0.000002 0.000001 0.000002 0.000000 10 H -0.038240 0.006468 0.000000 0.000000 0.000000 0.000000 11 H 0.001344 -0.038219 0.000000 0.000000 0.000000 0.000000 12 H -0.000150 0.002241 0.000000 0.000000 0.000004 0.000000 13 H 0.603932 -0.009267 0.000000 0.000000 0.000000 0.000000 14 H -0.009267 0.613573 0.000000 0.000000 0.000001 0.000000 15 C 0.000000 0.000000 4.844065 0.608594 -0.052421 0.004763 16 C 0.000000 0.000000 0.608594 4.842099 -0.053035 0.004918 17 C 0.000000 0.000001 -0.052421 -0.053035 4.692642 0.361794 18 H 0.000000 0.000000 0.004763 0.004918 0.361794 0.607652 19 H -0.000001 -0.000008 0.005013 0.004900 0.358827 -0.056999 20 O 0.000000 0.000000 0.235158 -0.043839 0.243575 -0.040832 21 O 0.000000 0.000000 -0.044082 0.236284 0.244560 -0.041084 22 H 0.000000 0.000000 0.375562 -0.039804 0.006175 -0.000158 23 H 0.000000 0.000000 -0.039781 0.375571 0.006172 -0.000155 19 20 21 22 23 1 C 0.006396 -0.000378 -0.005593 0.000018 0.000036 2 C 0.004630 -0.007084 -0.000502 0.000064 0.000016 3 C 0.000004 0.000144 -0.000003 -0.000002 0.000000 4 C -0.000005 0.000000 0.000000 0.000000 0.000000 5 C 0.000013 0.000000 0.000000 0.000000 0.000000 6 C 0.000213 -0.000001 0.000101 0.000000 -0.000002 7 H -0.003654 0.000449 0.015753 -0.000023 -0.000076 8 H -0.004392 0.019583 0.000655 -0.000130 -0.000027 9 H -0.000002 -0.000003 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.000003 0.000000 -0.000002 0.000000 0.000000 13 H -0.000001 0.000000 0.000000 0.000000 0.000000 14 H -0.000008 0.000000 0.000000 0.000000 0.000000 15 C 0.005013 0.235158 -0.044082 0.375562 -0.039781 16 C 0.004900 -0.043839 0.236284 -0.039804 0.375571 17 C 0.358827 0.243575 0.244560 0.006175 0.006172 18 H -0.056999 -0.040832 -0.041084 -0.000158 -0.000155 19 H 0.596161 -0.041519 -0.041661 -0.000181 -0.000183 20 O -0.041519 8.193687 -0.037093 -0.037499 0.002500 21 O -0.041661 -0.037093 8.194939 0.002511 -0.037467 22 H -0.000181 -0.037499 0.002511 0.524102 0.000555 23 H -0.000183 0.002500 -0.037467 0.000555 0.524073 Mulliken charges: 1 1 C -0.142034 2 C -0.141145 3 C -0.124592 4 C -0.298242 5 C -0.298328 6 C -0.124878 7 H 0.146551 8 H 0.148067 9 H 0.122790 10 H 0.145522 11 H 0.138138 12 H 0.123348 13 H 0.137860 14 H 0.144873 15 C 0.065023 16 C 0.065454 17 C 0.196200 18 H 0.159524 19 H 0.172451 20 O -0.486847 21 O -0.487315 22 H 0.168812 23 H 0.168768 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004517 2 C 0.006922 3 C -0.001802 4 C -0.014860 5 C -0.015318 6 C -0.001530 15 C 0.233835 16 C 0.234223 17 C 0.528175 20 O -0.486847 21 O -0.487315 Electronic spatial extent (au): = 2404.7003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1339 Y= 0.0628 Z= -0.3955 Tot= 0.4222 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.7413 YY= -65.5017 ZZ= -62.0331 XY= -0.5420 XZ= 2.8587 YZ= -0.8631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0174 YY= -2.7430 ZZ= 0.7256 XY= -0.5420 XZ= 2.8587 YZ= -0.8631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.1480 YYY= 3.3585 ZZZ= 5.2057 XYY= -0.1485 XXY= 1.0592 XXZ= -5.2091 XZZ= -22.8372 YZZ= -3.1160 YYZ= -5.8889 XYZ= 3.5215 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2451.1704 YYYY= -457.5804 ZZZZ= -225.0981 XXXY= -1.7250 XXXZ= 8.3860 YYYX= -9.9507 YYYZ= 0.7548 ZZZX= -3.4674 ZZZY= 1.2256 XXYY= -483.6147 XXZZ= -412.4727 YYZZ= -116.1390 XXYZ= -3.3308 YYXZ= 17.7249 ZZXY= 7.8617 N-N= 5.810748892721D+02 E-N=-2.327022171864D+03 KE= 4.957167124683D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.179332 29.027448 2 O -19.178942 29.027578 3 O -10.297183 15.889757 4 O -10.240729 15.875627 5 O -10.239926 15.888637 6 O -10.182851 15.883088 7 O -10.182566 15.887158 8 O -10.176145 15.879706 9 O -10.175656 15.879690 10 O -10.171123 15.879432 11 O -10.170568 15.883756 12 O -1.095526 2.293275 13 O -1.006499 2.778450 14 O -0.825745 1.422210 15 O -0.768640 1.743981 16 O -0.731216 1.481223 17 O -0.730685 1.567616 18 O -0.649296 1.932892 19 O -0.616048 1.728984 20 O -0.607525 1.437577 21 O -0.580212 1.390098 22 O -0.537546 1.296597 23 O -0.509794 1.117226 24 O -0.488708 1.044009 25 O -0.473533 1.201530 26 O -0.450629 1.658606 27 O -0.439613 1.795567 28 O -0.437011 1.024465 29 O -0.413813 1.381950 30 O -0.404310 1.215080 31 O -0.393363 2.006269 32 O -0.379211 1.210465 33 O -0.360160 1.070852 34 O -0.358768 1.387400 35 O -0.354841 2.461534 36 O -0.348211 2.123821 37 O -0.319831 1.534583 38 O -0.306647 1.347965 39 O -0.295769 1.032490 40 O -0.198987 1.236565 41 O -0.196873 1.933201 42 V -0.014717 1.250782 43 V 0.032412 1.653949 44 V 0.090401 1.190732 45 V 0.097738 1.554533 46 V 0.103739 1.630456 47 V 0.116105 1.433757 48 V 0.123027 1.207343 49 V 0.137620 0.968242 50 V 0.137985 1.440572 51 V 0.152459 1.109317 52 V 0.154715 1.231884 53 V 0.155371 1.271404 54 V 0.168084 1.279088 55 V 0.175224 1.989899 56 V 0.182930 1.257391 57 V 0.200026 1.740765 58 V 0.211647 1.415215 59 V 0.219214 1.086654 60 V 0.246225 1.493192 61 V 0.267399 1.665607 62 V 0.275738 1.442785 63 V 0.325427 1.794999 64 V 0.343854 1.433780 65 V 0.385320 2.513870 66 V 0.435344 1.960211 67 V 0.467122 1.661016 68 V 0.488207 1.813353 69 V 0.505400 1.814977 70 V 0.511272 2.161603 71 V 0.529089 2.487320 72 V 0.535873 2.007953 73 V 0.548024 1.829376 74 V 0.552956 1.847516 75 V 0.586579 2.173242 76 V 0.592540 2.028944 77 V 0.600851 2.362353 78 V 0.606753 2.117457 79 V 0.615367 2.170019 80 V 0.617958 2.144210 81 V 0.634530 2.142309 82 V 0.649103 2.260143 83 V 0.659389 2.208002 84 V 0.672041 2.402928 85 V 0.689915 2.202891 86 V 0.718905 2.241584 87 V 0.735787 2.225427 88 V 0.740924 2.263281 89 V 0.763368 2.549513 90 V 0.790577 2.339665 91 V 0.818963 2.634077 92 V 0.830430 2.719231 93 V 0.842681 2.575494 94 V 0.850857 2.568536 95 V 0.858429 2.699940 96 V 0.865604 2.521737 97 V 0.870978 2.486943 98 V 0.897884 2.863318 99 V 0.910142 2.758824 100 V 0.912377 2.753788 101 V 0.913600 2.498818 102 V 0.939618 2.582361 103 V 0.958551 2.594841 104 V 0.964448 2.702260 105 V 0.976125 2.444747 106 V 0.988018 2.482856 107 V 1.008129 2.793153 108 V 1.051532 2.602363 109 V 1.055107 2.279545 110 V 1.075108 2.439082 111 V 1.088653 2.481992 112 V 1.141164 2.826138 113 V 1.178191 2.561592 114 V 1.191969 2.522906 115 V 1.222174 2.489449 116 V 1.269536 2.743363 117 V 1.279069 2.667298 118 V 1.354632 2.483311 119 V 1.366607 3.017926 120 V 1.376008 2.483738 121 V 1.399946 2.642829 122 V 1.418046 2.530798 123 V 1.429137 2.516992 124 V 1.449589 2.717821 125 V 1.502909 2.631298 126 V 1.520665 2.709606 127 V 1.546895 2.876884 128 V 1.574299 2.686330 129 V 1.591614 2.712428 130 V 1.630369 2.793490 131 V 1.675211 2.922572 132 V 1.720010 2.935135 133 V 1.754612 2.948049 134 V 1.763649 2.829185 135 V 1.855824 3.071836 136 V 1.865986 3.332819 137 V 1.878618 3.160543 138 V 1.880361 3.156057 139 V 1.906953 3.817139 140 V 1.908210 3.614945 141 V 1.936212 3.385615 142 V 1.936643 3.394764 143 V 1.967513 3.511488 144 V 2.001065 3.438627 145 V 2.032347 3.786050 146 V 2.047498 3.301351 147 V 2.063515 3.378469 148 V 2.081419 3.485999 149 V 2.171817 3.511651 150 V 2.175231 3.649762 151 V 2.178332 3.698639 152 V 2.207416 3.562389 153 V 2.210410 3.505611 154 V 2.214243 3.549662 155 V 2.230601 3.624494 156 V 2.247185 3.494249 157 V 2.343120 3.603691 158 V 2.347843 3.654431 159 V 2.369742 3.736164 160 V 2.382635 3.678588 161 V 2.400785 3.752549 162 V 2.517791 3.793348 163 V 2.518734 3.891324 164 V 2.544846 4.146974 165 V 2.565217 4.103279 166 V 2.587154 4.067400 167 V 2.636133 4.159733 168 V 2.676816 4.350955 169 V 2.699156 4.346429 170 V 2.699926 4.296657 171 V 2.719915 4.511732 172 V 2.759713 4.709522 173 V 2.762225 4.503155 174 V 2.823654 4.594453 175 V 2.875294 4.571993 176 V 2.982288 4.838586 177 V 3.089867 4.784563 178 V 3.206920 4.950179 179 V 3.939881 10.577848 180 V 3.999544 10.945128 181 V 4.111854 10.144954 182 V 4.154823 10.279991 183 V 4.172164 10.207755 184 V 4.199550 10.361123 185 V 4.306967 10.217212 186 V 4.364305 10.058783 187 V 4.374778 10.203187 188 V 4.405402 10.257931 189 V 4.628891 10.353096 Total kinetic energy from orbitals= 4.957167124683D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000902485 -0.001687090 -0.003170501 2 6 -0.001412839 0.002420066 0.001079466 3 6 -0.000898628 0.004270342 0.003914153 4 6 0.008757019 0.000055286 -0.003698417 5 6 0.007838035 -0.000411774 0.005217350 6 6 -0.000285957 -0.004514917 -0.003642053 7 1 0.004280966 -0.002452362 0.001717890 8 1 0.004679489 0.001956399 0.000334018 9 1 -0.004248920 0.001579770 -0.000795832 10 1 -0.000840061 -0.000115432 0.004875299 11 1 -0.004687816 0.002320943 0.004186279 12 1 -0.004384216 -0.001341146 -0.000133480 13 1 -0.003805696 -0.002122381 -0.005017752 14 1 0.000158952 0.000115716 -0.004837475 15 6 0.002341329 -0.021214223 0.014673042 16 6 0.003031569 0.014874487 0.021222691 17 6 -0.005798384 0.005138516 -0.029815674 18 1 0.005962729 -0.000719705 0.003610996 19 1 -0.006768564 -0.000948991 0.005482213 20 8 0.000588907 -0.012146575 -0.000166830 21 8 0.001023384 0.011570917 0.003942744 22 1 -0.002280019 0.002060216 -0.009418897 23 1 -0.002348792 0.001311937 -0.009559230 ------------------------------------------------------------------- Cartesian Forces: Max 0.029815674 RMS 0.007044436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020403536 RMS 0.003230173 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00521 0.00591 0.00715 0.01124 0.01234 Eigenvalues --- 0.01557 0.01666 0.01783 0.01859 0.02025 Eigenvalues --- 0.02147 0.02197 0.02499 0.02581 0.02711 Eigenvalues --- 0.03386 0.03675 0.03812 0.04786 0.05250 Eigenvalues --- 0.05425 0.05791 0.06405 0.07428 0.07699 Eigenvalues --- 0.09465 0.09550 0.09644 0.11013 0.12162 Eigenvalues --- 0.13431 0.15991 0.15992 0.16000 0.16000 Eigenvalues --- 0.16145 0.16985 0.20954 0.20984 0.21153 Eigenvalues --- 0.27206 0.27747 0.28116 0.29885 0.30322 Eigenvalues --- 0.31076 0.31548 0.31828 0.32393 0.32410 Eigenvalues --- 0.32890 0.32898 0.33968 0.34907 0.35175 Eigenvalues --- 0.35178 0.37425 0.37425 0.40111 0.43741 Eigenvalues --- 0.51492 0.53770 0.55581 RFO step: Lambda=-6.90153987D-03 EMin= 5.21230021D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02089523 RMS(Int)= 0.00044273 Iteration 2 RMS(Cart)= 0.00041631 RMS(Int)= 0.00014970 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00014970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76795 0.00294 0.00000 0.01149 0.01148 2.77943 R2 2.53612 -0.00086 0.00000 -0.00102 -0.00097 2.53515 R3 2.06022 -0.00215 0.00000 -0.00430 -0.00433 2.05589 R4 2.53606 -0.00096 0.00000 -0.00129 -0.00126 2.53480 R5 2.06060 -0.00205 0.00000 -0.00547 -0.00548 2.05513 R6 2.83831 0.00627 0.00000 0.01827 0.01827 2.85659 R7 2.05387 0.00130 0.00000 0.00361 0.00361 2.05748 R8 2.91152 0.00373 0.00000 0.01133 0.01120 2.92272 R9 2.10130 -0.00485 0.00000 -0.01467 -0.01467 2.08663 R10 2.09231 -0.00647 0.00000 -0.01925 -0.01925 2.07306 R11 2.83832 0.00621 0.00000 0.01826 0.01829 2.85661 R12 2.09245 -0.00651 0.00000 -0.01939 -0.01939 2.07306 R13 2.10100 -0.00475 0.00000 -0.01436 -0.01436 2.08664 R14 2.05391 0.00127 0.00000 0.00355 0.00355 2.05746 R15 4.81085 -0.00029 0.00000 0.02814 0.02826 4.83911 R16 4.69403 0.00151 0.00000 0.04611 0.04598 4.74001 R17 4.79555 -0.00020 0.00000 0.01961 0.01978 4.81533 R18 4.61949 0.00177 0.00000 0.04241 0.04227 4.66176 R19 2.54246 -0.02040 0.00000 -0.03676 -0.03692 2.50554 R20 2.65146 -0.00869 0.00000 -0.01931 -0.01937 2.63209 R21 2.01911 0.00707 0.00000 0.01855 0.01855 2.03765 R22 2.65137 -0.00881 0.00000 -0.01958 -0.01963 2.63173 R23 2.01911 0.00709 0.00000 0.01861 0.01861 2.03772 R24 2.07384 -0.00177 0.00000 -0.00512 -0.00512 2.06872 R25 2.07685 -0.00293 0.00000 -0.00902 -0.00890 2.06795 R26 2.75846 -0.01214 0.00000 -0.03463 -0.03454 2.72392 R27 2.75827 -0.01240 0.00000 -0.03529 -0.03518 2.72309 A1 2.10523 0.00197 0.00000 0.00548 0.00539 2.11062 A2 2.04176 -0.00042 0.00000 0.00892 0.00878 2.05054 A3 2.13619 -0.00154 0.00000 -0.01434 -0.01441 2.12178 A4 2.10492 0.00183 0.00000 0.00569 0.00567 2.11059 A5 2.04187 -0.00039 0.00000 0.00627 0.00621 2.04808 A6 2.13640 -0.00144 0.00000 -0.01195 -0.01193 2.12447 A7 2.12840 -0.00217 0.00000 -0.01257 -0.01274 2.11566 A8 2.13583 -0.00335 0.00000 -0.02073 -0.02081 2.11502 A9 2.01852 0.00551 0.00000 0.03249 0.03236 2.05087 A10 1.97929 0.00003 0.00000 -0.00428 -0.00458 1.97471 A11 1.88420 0.00060 0.00000 0.00855 0.00875 1.89295 A12 1.92573 -0.00066 0.00000 -0.00410 -0.00412 1.92160 A13 1.91181 0.00013 0.00000 0.00559 0.00553 1.91734 A14 1.90970 0.00061 0.00000 0.00432 0.00452 1.91422 A15 1.84837 -0.00077 0.00000 -0.01041 -0.01044 1.83793 A16 1.97905 0.00008 0.00000 -0.00363 -0.00390 1.97515 A17 1.90934 0.00067 0.00000 0.00532 0.00551 1.91486 A18 1.91228 0.00008 0.00000 0.00463 0.00458 1.91687 A19 1.92517 -0.00068 0.00000 -0.00379 -0.00381 1.92136 A20 1.88511 0.00055 0.00000 0.00753 0.00773 1.89284 A21 1.84816 -0.00077 0.00000 -0.01052 -0.01055 1.83762 A22 2.12836 -0.00227 0.00000 -0.01243 -0.01256 2.11580 A23 2.13578 -0.00330 0.00000 -0.02074 -0.02083 2.11495 A24 2.01862 0.00555 0.00000 0.03239 0.03225 2.05087 A25 1.63671 0.00114 0.00000 0.01144 0.01139 1.64809 A26 2.48011 -0.00161 0.00000 -0.00348 -0.00358 2.47653 A27 0.85498 -0.00275 0.00000 -0.01311 -0.01309 0.84189 A28 1.71908 0.00099 0.00000 0.00536 0.00539 1.72448 A29 2.55138 -0.00176 0.00000 -0.00740 -0.00740 2.54398 A30 0.86331 -0.00276 0.00000 -0.01170 -0.01172 0.85159 A31 1.93046 0.00183 0.00000 0.00675 0.00669 1.93715 A32 2.38482 -0.00792 0.00000 -0.04536 -0.04533 2.33949 A33 1.96790 0.00609 0.00000 0.03860 0.03863 2.00653 A34 1.93053 0.00192 0.00000 0.00715 0.00709 1.93762 A35 2.38478 -0.00797 0.00000 -0.04561 -0.04558 2.33920 A36 1.96787 0.00605 0.00000 0.03845 0.03848 2.00635 A37 2.03538 -0.00481 0.00000 -0.05909 -0.05886 1.97652 A38 1.89189 0.00091 0.00000 0.01290 0.01238 1.90427 A39 1.89202 0.00083 0.00000 0.01290 0.01237 1.90440 A40 1.89216 0.00110 0.00000 0.00860 0.00824 1.90040 A41 1.89212 0.00110 0.00000 0.00797 0.00759 1.89971 A42 1.85195 0.00142 0.00000 0.02409 0.02400 1.87595 A43 1.01071 -0.00007 0.00000 0.00213 0.00201 1.01272 A44 1.74859 -0.00035 0.00000 -0.00275 -0.00263 1.74596 A45 1.74379 -0.00027 0.00000 -0.00203 -0.00192 1.74188 A46 1.55796 0.00179 0.00000 0.02296 0.02305 1.58101 A47 1.64111 0.00132 0.00000 -0.00334 -0.00322 1.63789 A48 1.85562 -0.00264 0.00000 -0.01922 -0.01915 1.83647 A49 1.53267 0.00160 0.00000 0.02176 0.02190 1.55457 A50 1.62295 0.00126 0.00000 -0.00192 -0.00184 1.62111 A51 1.85567 -0.00257 0.00000 -0.01917 -0.01911 1.83657 D1 0.18385 0.00053 0.00000 0.01839 0.01860 0.20246 D2 -2.95668 0.00023 0.00000 0.00651 0.00669 -2.94999 D3 -2.95529 -0.00013 0.00000 -0.00725 -0.00729 -2.96258 D4 0.18736 -0.00043 0.00000 -0.01913 -0.01920 0.16817 D5 0.02735 -0.00013 0.00000 -0.00409 -0.00419 0.02317 D6 3.13627 -0.00078 0.00000 -0.03366 -0.03320 3.10307 D7 -3.11682 0.00056 0.00000 0.02301 0.02280 -3.09402 D8 -0.00790 -0.00009 0.00000 -0.00656 -0.00621 -0.01411 D9 -1.03138 0.00077 0.00000 0.02348 0.02358 -1.00781 D10 -0.86277 0.00043 0.00000 0.03532 0.03527 -0.82751 D11 2.11270 0.00010 0.00000 -0.00269 -0.00252 2.11018 D12 2.28131 -0.00025 0.00000 0.00915 0.00917 2.29049 D13 0.02749 -0.00001 0.00000 0.00100 0.00091 0.02840 D14 3.13552 -0.00066 0.00000 -0.02890 -0.02843 3.10709 D15 -3.11523 0.00031 0.00000 0.01356 0.01336 -3.10187 D16 -0.00719 -0.00035 0.00000 -0.01634 -0.01598 -0.02317 D17 0.81261 -0.00024 0.00000 0.00250 0.00235 0.81496 D18 0.52090 0.00051 0.00000 0.00055 0.00047 0.52136 D19 -2.32790 -0.00054 0.00000 -0.00963 -0.00967 -2.33757 D20 -2.61961 0.00020 0.00000 -0.01157 -0.01155 -2.63117 D21 -0.40528 -0.00062 0.00000 -0.03039 -0.03035 -0.43563 D22 1.71630 -0.00001 0.00000 -0.02003 -0.02010 1.69621 D23 -2.55456 -0.00094 0.00000 -0.02982 -0.02985 -2.58441 D24 2.76776 0.00014 0.00000 -0.00147 -0.00113 2.76663 D25 -1.39384 0.00076 0.00000 0.00888 0.00913 -1.38472 D26 0.61847 -0.00017 0.00000 -0.00091 -0.00062 0.61785 D27 0.56460 0.00119 0.00000 0.04322 0.04340 0.60800 D28 2.72151 0.00087 0.00000 0.03973 0.03982 2.76133 D29 -1.54280 0.00037 0.00000 0.03271 0.03284 -1.50996 D30 -1.54146 0.00031 0.00000 0.03117 0.03131 -1.51015 D31 0.61546 -0.00001 0.00000 0.02768 0.02773 0.64318 D32 2.63433 -0.00051 0.00000 0.02065 0.02075 2.65508 D33 2.72267 0.00082 0.00000 0.03809 0.03818 2.76086 D34 -1.40360 0.00050 0.00000 0.03460 0.03460 -1.36900 D35 0.61527 0.00000 0.00000 0.02758 0.02762 0.64290 D36 -0.40510 -0.00052 0.00000 -0.02564 -0.02561 -0.43072 D37 2.76710 0.00024 0.00000 0.00295 0.00327 2.77038 D38 -2.55333 -0.00094 0.00000 -0.02711 -0.02713 -2.58046 D39 0.61888 -0.00018 0.00000 0.00148 0.00175 0.62063 D40 1.71757 0.00003 0.00000 -0.01678 -0.01685 1.70073 D41 -1.39340 0.00078 0.00000 0.01180 0.01204 -1.38136 D42 0.97293 -0.00023 0.00000 -0.01856 -0.01864 0.95429 D43 2.63762 -0.00034 0.00000 -0.01903 -0.01906 2.61856 D44 -2.03162 0.00011 0.00000 -0.00678 -0.00677 -2.03839 D45 -0.36693 0.00000 0.00000 -0.00725 -0.00719 -0.37412 D46 1.89991 -0.00171 0.00000 -0.02881 -0.02869 1.87122 D47 0.04570 0.00082 0.00000 -0.01060 -0.01058 0.03512 D48 2.12369 -0.00165 0.00000 -0.01056 -0.01042 2.11327 D49 0.26948 0.00089 0.00000 0.00765 0.00769 0.27717 D50 -0.91296 0.00027 0.00000 0.01098 0.01104 -0.90191 D51 -2.58628 0.00053 0.00000 0.01276 0.01277 -2.57351 D52 2.01645 -0.00028 0.00000 0.00505 0.00507 2.02151 D53 0.34313 -0.00001 0.00000 0.00683 0.00679 0.34992 D54 -1.72465 0.00160 0.00000 0.01693 0.01682 -1.70783 D55 0.13078 -0.00091 0.00000 -0.00077 -0.00079 0.12998 D56 -2.10825 0.00171 0.00000 0.01060 0.01048 -2.09777 D57 -0.25282 -0.00080 0.00000 -0.00709 -0.00714 -0.25996 D58 0.00021 -0.00001 0.00000 -0.00114 -0.00115 -0.00094 D59 -3.13755 -0.00032 0.00000 0.00223 0.00215 -3.13540 D60 3.13750 0.00030 0.00000 -0.00358 -0.00353 3.13397 D61 -0.00026 0.00000 0.00000 -0.00021 -0.00023 -0.00049 D62 1.62112 0.00137 0.00000 -0.00289 -0.00308 1.61804 D63 -0.01919 -0.00051 0.00000 -0.00598 -0.00590 -0.02509 D64 -1.51726 0.00117 0.00000 -0.00087 -0.00099 -1.51825 D65 3.12561 -0.00071 0.00000 -0.00396 -0.00380 3.12181 D66 -1.59513 -0.00132 0.00000 0.00295 0.00315 -1.59198 D67 0.01886 0.00053 0.00000 0.00778 0.00768 0.02655 D68 1.54360 -0.00112 0.00000 0.00026 0.00035 1.54395 D69 -3.12559 0.00073 0.00000 0.00509 0.00488 -3.12070 D70 2.64705 0.00009 0.00000 -0.00055 -0.00049 2.64656 D71 -2.60815 -0.00004 0.00000 0.00115 0.00111 -2.60704 D72 -1.49620 -0.00126 0.00000 -0.01875 -0.01873 -1.51492 D73 -0.46822 -0.00140 0.00000 -0.01705 -0.01712 -0.48534 D74 0.50697 0.00155 0.00000 0.01818 0.01823 0.52519 D75 1.53495 0.00142 0.00000 0.01988 0.01983 1.55477 D76 2.70580 -0.00338 0.00000 -0.04442 -0.04467 2.66113 D77 -1.99937 -0.00132 0.00000 -0.02282 -0.02298 -2.02236 D78 0.48098 0.00129 0.00000 0.01500 0.01503 0.49600 D79 2.05899 0.00335 0.00000 0.03661 0.03671 2.09570 D80 -1.54833 -0.00125 0.00000 -0.01081 -0.01087 -1.55920 D81 0.02969 0.00081 0.00000 0.01079 0.01081 0.04050 D82 -2.73747 0.00329 0.00000 0.04345 0.04371 -2.69376 D83 1.99940 0.00137 0.00000 0.02218 0.02236 2.02175 D84 -0.51259 -0.00143 0.00000 -0.01641 -0.01641 -0.52900 D85 -2.05890 -0.00336 0.00000 -0.03767 -0.03777 -2.09666 D86 1.51674 0.00111 0.00000 0.00983 0.00991 1.52665 D87 -0.02957 -0.00082 0.00000 -0.01144 -0.01145 -0.04101 Item Value Threshold Converged? Maximum Force 0.020404 0.000450 NO RMS Force 0.003230 0.000300 NO Maximum Displacement 0.088133 0.001800 NO RMS Displacement 0.021013 0.001200 NO Predicted change in Energy=-3.675489D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.911342 -0.692172 -0.294325 2 6 0 0.927565 0.765801 -0.101108 3 6 0 2.085680 1.435095 -0.000845 4 6 0 3.414349 0.723891 -0.118690 5 6 0 3.336387 -0.775362 0.253135 6 6 0 2.028574 -1.419864 -0.146030 7 1 0 -0.042075 -1.155740 -0.538647 8 1 0 -0.032650 1.274213 -0.054010 9 1 0 2.103116 2.518035 0.110313 10 1 0 3.779572 0.834828 -1.154813 11 1 0 4.176384 -1.313850 -0.202799 12 1 0 2.013961 -2.503245 -0.253156 13 1 0 4.165064 1.221275 0.507790 14 1 0 3.468523 -0.898459 1.342469 15 6 0 -2.752248 0.819294 -0.755885 16 6 0 -2.774676 -0.485903 -0.988053 17 6 0 -2.248456 -0.208529 1.183651 18 1 0 -3.008796 -0.334345 1.961125 19 1 0 -1.225292 -0.293631 1.562348 20 8 0 -2.412186 1.084716 0.568468 21 8 0 -2.450427 -1.203216 0.160777 22 1 0 -2.932214 1.691910 -1.363209 23 1 0 -2.980425 -1.088909 -1.858004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470809 0.000000 3 C 2.447542 1.341357 0.000000 4 C 2.881167 2.487199 1.511641 0.000000 5 C 2.487463 2.881509 2.552428 1.546638 0.000000 6 C 1.341542 2.447727 2.859218 2.552803 1.511651 7 H 1.087931 2.196352 3.395438 3.956797 3.490790 8 H 2.194434 1.087526 2.125095 3.491251 3.955439 9 H 3.448113 2.120600 1.088770 2.233993 3.519633 10 H 3.361385 3.041218 2.135705 1.104195 2.184363 11 H 3.324960 3.858771 3.459556 2.177191 1.097015 12 H 2.120719 3.448193 3.947065 3.520450 2.233992 13 H 3.858934 3.325600 2.151341 1.097015 2.176720 14 H 3.043160 3.363056 3.026916 2.184019 1.104202 15 C 3.989919 3.737996 4.935062 6.200164 6.374364 16 C 3.756399 4.007495 5.318634 6.365800 6.242549 17 C 3.521739 3.561886 4.784272 5.884968 5.690134 18 H 4.536803 4.577997 5.738809 6.833906 6.585823 19 H 2.858545 2.919636 4.049025 5.038602 4.770222 20 O 3.866210 3.421107 4.547271 5.878000 6.050240 21 O 3.430711 3.918730 5.250055 6.179599 5.803344 22 H 4.647503 4.165149 5.205886 6.539476 6.927868 23 H 4.212879 4.668942 5.956934 6.870560 6.667633 6 7 8 9 10 6 C 0.000000 7 H 2.124029 0.000000 8 H 3.393400 2.477829 0.000000 9 H 3.946937 4.303443 2.477013 0.000000 10 H 3.027750 4.352817 3.992226 2.691512 0.000000 11 H 2.151174 4.234760 4.943296 4.368046 2.383402 12 H 1.088763 2.474784 4.300867 5.035207 3.882409 13 H 3.459434 4.944214 4.235472 2.468037 1.749913 14 H 2.135636 3.991127 4.350732 3.880074 3.055725 15 C 5.314321 3.360504 2.845311 5.216376 6.544009 16 C 4.965128 2.849167 3.389565 5.832916 6.688072 17 C 4.639867 2.954934 2.939409 5.246178 6.549361 18 H 5.567185 3.965474 3.937724 6.139480 7.560289 19 H 3.843775 2.560746 2.548165 4.592622 5.805605 20 O 5.148181 3.444237 2.466897 4.759439 6.431952 21 O 4.494722 2.508308 3.468348 5.880903 6.685604 22 H 5.981143 4.140279 3.208729 5.311148 6.769497 23 H 5.303816 3.221656 4.186660 6.536567 7.063484 11 12 13 14 15 11 H 0.000000 12 H 2.468455 0.000000 13 H 2.632854 4.367874 0.000000 14 H 1.749706 2.690187 2.382253 0.000000 15 C 7.270636 5.831701 7.043271 6.786144 0.000000 16 C 7.044100 5.247931 7.301506 6.676756 1.325875 17 C 6.665024 5.049587 6.605631 5.760649 2.252117 18 H 7.567616 5.902139 7.483074 6.531204 2.962912 19 H 5.773621 4.321019 5.697629 4.737728 2.990719 20 O 7.053880 5.756674 6.578947 6.254182 1.392840 21 O 6.637700 4.668209 7.054311 6.043447 2.240962 22 H 7.804698 6.579983 7.354828 7.416208 1.078280 23 H 7.349164 5.433210 7.873497 7.201960 2.215394 16 17 18 19 20 16 C 0.000000 17 C 2.251698 0.000000 18 H 2.962336 1.094720 0.000000 19 H 2.990335 1.094311 1.827995 0.000000 20 O 2.240759 1.441436 2.075854 2.072764 0.000000 21 O 1.392654 1.440995 2.075564 2.071884 2.324286 22 H 2.215498 3.250491 3.893940 3.926173 2.090572 23 H 1.078315 3.250002 3.893060 3.925782 3.306858 21 22 23 21 O 0.000000 22 H 3.307024 0.000000 23 H 2.090321 2.824907 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 0.909042 -0.692868 -0.294328 2 6 0 0.925626 0.765673 -0.105484 3 6 0 2.083920 1.435149 -0.008544 4 6 0 3.412384 0.723464 -0.125785 5 6 0 3.334704 -0.774664 0.250604 6 6 0 2.026373 -1.420225 -0.145138 7 1 0 -0.044699 -1.157069 -0.536174 8 1 0 -0.034485 1.274320 -0.058806 9 1 0 2.101587 2.518414 0.099360 10 1 0 3.776433 0.831270 -1.162652 11 1 0 4.174127 -1.314595 -0.204681 12 1 0 2.011533 -2.503919 -0.249012 13 1 0 4.163864 1.222641 0.498348 14 1 0 3.468074 -0.894522 1.340149 15 6 0 -2.754928 0.817578 -0.756209 16 6 0 -2.777747 -0.488305 -0.984452 17 6 0 -2.249016 -0.204499 1.185811 18 1 0 -3.008478 -0.327917 1.964526 19 1 0 -1.225428 -0.288572 1.563590 20 8 0 -2.413325 1.086919 0.566956 21 8 0 -2.452253 -1.202216 0.166143 22 1 0 -2.935505 1.688394 -1.365929 23 1 0 -2.984550 -1.093885 -1.852363 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3822113 0.5130376 0.4681223 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 581.4284273580 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= 1.25D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000259 -0.000711 -0.000050 Ang= 0.09 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529638908 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0094 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 -0.000690029 0.001987767 -0.000542104 2 6 -0.000931138 -0.001975318 -0.000748480 3 6 0.001418715 0.000797735 0.000806636 4 6 0.000652035 -0.000786148 -0.000956519 5 6 0.000426391 0.000768485 0.000974856 6 6 0.001529722 -0.000894887 -0.000423816 7 1 0.002134848 -0.001573399 0.000642647 8 1 0.002111869 0.001716228 0.000481501 9 1 -0.001009827 -0.000291669 0.000165554 10 1 -0.000816045 -0.000468864 0.000250062 11 1 0.000299859 0.000359269 0.000185075 12 1 -0.000928987 0.000332447 -0.000341458 13 1 0.000302363 -0.000337407 -0.000137861 14 1 -0.000739795 0.000441780 -0.000387028 15 6 -0.000721124 0.005011691 0.003916616 16 6 -0.000772482 -0.006100382 0.001940158 17 6 -0.001156817 0.001571376 -0.009134822 18 1 0.000731720 -0.000518844 0.003069027 19 1 -0.001442548 -0.000673656 0.003740788 20 8 0.000288776 -0.005174182 -0.000715104 21 8 0.000367653 0.005111492 0.001007553 22 1 -0.000557894 -0.001762711 -0.002266383 23 1 -0.000497264 0.002459194 -0.001526898 ------------------------------------------------------------------- Cartesian Forces: Max 0.009134822 RMS 0.002113990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003336939 RMS 0.000771155 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.28D-03 DEPred=-3.68D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 5.0454D-01 7.5881D-01 Trust test= 1.16D+00 RLast= 2.53D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00526 0.00599 0.00707 0.01129 0.01228 Eigenvalues --- 0.01550 0.01639 0.01780 0.01861 0.01957 Eigenvalues --- 0.02150 0.02166 0.02480 0.02552 0.02712 Eigenvalues --- 0.03414 0.03675 0.03850 0.05046 0.05071 Eigenvalues --- 0.05402 0.05822 0.05957 0.06818 0.07772 Eigenvalues --- 0.09471 0.09543 0.09652 0.11327 0.12142 Eigenvalues --- 0.13531 0.14091 0.15968 0.15999 0.16039 Eigenvalues --- 0.16168 0.17060 0.20837 0.20897 0.21161 Eigenvalues --- 0.27117 0.27211 0.27863 0.29843 0.30366 Eigenvalues --- 0.31070 0.31553 0.31913 0.32390 0.32409 Eigenvalues --- 0.32894 0.33111 0.34126 0.35103 0.35177 Eigenvalues --- 0.35319 0.37425 0.37933 0.40104 0.43684 Eigenvalues --- 0.53782 0.54012 0.55777 RFO step: Lambda=-9.92398708D-04 EMin= 5.25887279D-03 Quartic linear search produced a step of 0.29709. Iteration 1 RMS(Cart)= 0.02458863 RMS(Int)= 0.00031825 Iteration 2 RMS(Cart)= 0.00031218 RMS(Int)= 0.00010344 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00010344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77943 -0.00098 0.00341 -0.00381 -0.00038 2.77904 R2 2.53515 0.00049 -0.00029 0.00177 0.00154 2.53669 R3 2.05589 0.00000 -0.00129 0.00113 -0.00020 2.05569 R4 2.53480 0.00050 -0.00037 0.00178 0.00145 2.53625 R5 2.05513 0.00029 -0.00163 0.00211 0.00047 2.05560 R6 2.85659 0.00043 0.00543 -0.00243 0.00297 2.85956 R7 2.05748 -0.00029 0.00107 -0.00172 -0.00065 2.05683 R8 2.92272 -0.00098 0.00333 -0.00813 -0.00492 2.91780 R9 2.08663 -0.00055 -0.00436 0.00050 -0.00385 2.08277 R10 2.07306 -0.00002 -0.00572 0.00344 -0.00228 2.07078 R11 2.85661 0.00034 0.00543 -0.00268 0.00274 2.85935 R12 2.07306 -0.00002 -0.00576 0.00347 -0.00229 2.07077 R13 2.08664 -0.00052 -0.00427 0.00057 -0.00369 2.08295 R14 2.05746 -0.00028 0.00106 -0.00169 -0.00064 2.05683 R15 4.83911 0.00023 0.00839 0.03802 0.04647 4.88558 R16 4.74001 0.00154 0.01366 0.05244 0.06603 4.80605 R17 4.81533 0.00029 0.00588 0.03961 0.04556 4.86089 R18 4.66176 0.00161 0.01256 0.05045 0.06296 4.72472 R19 2.50554 0.00091 -0.01097 0.01020 -0.00087 2.50467 R20 2.63209 -0.00154 -0.00575 -0.00024 -0.00604 2.62605 R21 2.03765 -0.00006 0.00551 -0.00358 0.00193 2.03958 R22 2.63173 -0.00161 -0.00583 -0.00036 -0.00622 2.62551 R23 2.03772 -0.00005 0.00553 -0.00357 0.00196 2.03968 R24 2.06872 0.00173 -0.00152 0.00750 0.00598 2.07470 R25 2.06795 0.00009 -0.00264 0.00541 0.00286 2.07080 R26 2.72392 -0.00241 -0.01026 -0.00438 -0.01455 2.70937 R27 2.72309 -0.00239 -0.01045 -0.00427 -0.01464 2.70845 A1 2.11062 0.00007 0.00160 -0.00243 -0.00092 2.10971 A2 2.05054 0.00018 0.00261 0.00635 0.00888 2.05942 A3 2.12178 -0.00026 -0.00428 -0.00392 -0.00815 2.11363 A4 2.11059 -0.00002 0.00168 -0.00306 -0.00144 2.10915 A5 2.04808 0.00030 0.00185 0.00758 0.00937 2.05745 A6 2.12447 -0.00028 -0.00354 -0.00452 -0.00797 2.11650 A7 2.11566 -0.00010 -0.00378 -0.00096 -0.00500 2.11065 A8 2.11502 -0.00099 -0.00618 -0.00289 -0.00902 2.10600 A9 2.05087 0.00109 0.00961 0.00362 0.01325 2.06413 A10 1.97471 -0.00002 -0.00136 -0.00592 -0.00772 1.96700 A11 1.89295 0.00009 0.00260 -0.00178 0.00098 1.89393 A12 1.92160 0.00015 -0.00122 0.00605 0.00491 1.92651 A13 1.91734 -0.00009 0.00164 -0.00190 -0.00022 1.91712 A14 1.91422 -0.00032 0.00134 -0.00279 -0.00126 1.91296 A15 1.83793 0.00021 -0.00310 0.00731 0.00414 1.84208 A16 1.97515 0.00002 -0.00116 -0.00591 -0.00747 1.96767 A17 1.91486 -0.00033 0.00164 -0.00327 -0.00143 1.91343 A18 1.91687 -0.00008 0.00136 -0.00127 0.00011 1.91698 A19 1.92136 0.00017 -0.00113 0.00625 0.00519 1.92655 A20 1.89284 0.00003 0.00230 -0.00215 0.00030 1.89314 A21 1.83762 0.00021 -0.00313 0.00733 0.00414 1.84175 A22 2.11580 -0.00013 -0.00373 -0.00096 -0.00491 2.11089 A23 2.11495 -0.00096 -0.00619 -0.00275 -0.00890 2.10605 A24 2.05087 0.00109 0.00958 0.00354 0.01313 2.06400 A25 1.64809 0.00013 0.00338 0.00731 0.01067 1.65876 A26 2.47653 -0.00041 -0.00106 -0.00143 -0.00264 2.47389 A27 0.84189 -0.00048 -0.00389 -0.00589 -0.00968 0.83221 A28 1.72448 -0.00008 0.00160 0.00711 0.00871 1.73319 A29 2.54398 -0.00068 -0.00220 -0.00321 -0.00546 2.53852 A30 0.85159 -0.00050 -0.00348 -0.00625 -0.00963 0.84195 A31 1.93715 -0.00066 0.00199 -0.00451 -0.00257 1.93458 A32 2.33949 -0.00265 -0.01347 -0.01359 -0.02704 2.31245 A33 2.00653 0.00331 0.01148 0.01808 0.02957 2.03610 A34 1.93762 -0.00069 0.00211 -0.00471 -0.00264 1.93497 A35 2.33920 -0.00265 -0.01354 -0.01358 -0.02711 2.31209 A36 2.00635 0.00334 0.01143 0.01829 0.02974 2.03609 A37 1.97652 -0.00194 -0.01749 -0.02082 -0.03819 1.93833 A38 1.90427 0.00045 0.00368 0.00473 0.00821 1.91247 A39 1.90440 0.00048 0.00368 0.00556 0.00905 1.91345 A40 1.90040 0.00045 0.00245 0.00706 0.00933 1.90973 A41 1.89971 0.00045 0.00225 0.00773 0.00980 1.90951 A42 1.87595 0.00022 0.00713 -0.00354 0.00343 1.87938 A43 1.01272 -0.00006 0.00060 -0.00335 -0.00281 1.00991 A44 1.74596 -0.00012 -0.00078 0.00022 -0.00052 1.74544 A45 1.74188 -0.00011 -0.00057 -0.00085 -0.00138 1.74050 A46 1.58101 0.00125 0.00685 0.02186 0.02877 1.60978 A47 1.63789 0.00001 -0.00096 -0.00151 -0.00249 1.63540 A48 1.83647 0.00053 -0.00569 0.00594 0.00026 1.83674 A49 1.55457 0.00126 0.00651 0.02307 0.02963 1.58420 A50 1.62111 -0.00001 -0.00055 -0.00213 -0.00270 1.61841 A51 1.83657 0.00057 -0.00568 0.00609 0.00044 1.83700 D1 0.20246 0.00001 0.00553 0.00439 0.00998 0.21243 D2 -2.94999 0.00004 0.00199 0.00456 0.00665 -2.94334 D3 -2.96258 -0.00016 -0.00216 0.00430 0.00205 -2.96053 D4 0.16817 -0.00013 -0.00570 0.00446 -0.00128 0.16688 D5 0.02317 -0.00002 -0.00124 0.00559 0.00427 0.02744 D6 3.10307 -0.00006 -0.00986 0.00247 -0.00718 3.09589 D7 -3.09402 0.00015 0.00678 0.00555 0.01222 -3.08180 D8 -0.01411 0.00011 -0.00184 0.00243 0.00076 -0.01335 D9 -1.00781 0.00016 0.00700 0.00434 0.01160 -0.99621 D10 -0.82751 0.00048 0.01048 0.02277 0.03322 -0.79428 D11 2.11018 0.00000 -0.00075 0.00426 0.00375 2.11394 D12 2.29049 0.00031 0.00272 0.02269 0.02538 2.31586 D13 0.02840 0.00007 0.00027 0.00781 0.00803 0.03643 D14 3.10709 0.00001 -0.00845 0.00339 -0.00480 3.10229 D15 -3.10187 0.00003 0.00397 0.00756 0.01136 -3.09050 D16 -0.02317 -0.00002 -0.00475 0.00314 -0.00147 -0.02464 D17 0.81496 -0.00006 0.00070 -0.01042 -0.00998 0.80498 D18 0.52136 -0.00028 0.00014 -0.02756 -0.02745 0.49391 D19 -2.33757 -0.00003 -0.00287 -0.01024 -0.01328 -2.35085 D20 -2.63117 -0.00025 -0.00343 -0.02739 -0.03075 -2.66192 D21 -0.43563 -0.00033 -0.00902 -0.02841 -0.03739 -0.47302 D22 1.69621 -0.00039 -0.00597 -0.03603 -0.04205 1.65416 D23 -2.58441 -0.00001 -0.00887 -0.02507 -0.03389 -2.61830 D24 2.76663 -0.00020 -0.00034 -0.02392 -0.02410 2.74253 D25 -1.38472 -0.00027 0.00271 -0.03155 -0.02876 -1.41348 D26 0.61785 0.00011 -0.00019 -0.02058 -0.02060 0.59725 D27 0.60800 0.00034 0.01289 0.03519 0.04813 0.65613 D28 2.76133 0.00032 0.01183 0.03666 0.04850 2.80983 D29 -1.50996 0.00035 0.00976 0.04290 0.05273 -1.45723 D30 -1.51015 0.00030 0.00930 0.04289 0.05226 -1.45789 D31 0.64318 0.00029 0.00824 0.04436 0.05263 0.69582 D32 2.65508 0.00031 0.00616 0.05061 0.05686 2.71194 D33 2.76086 0.00028 0.01134 0.03676 0.04811 2.80896 D34 -1.36900 0.00027 0.01028 0.03823 0.04848 -1.32052 D35 0.64290 0.00029 0.00821 0.04447 0.05271 0.69561 D36 -0.43072 -0.00026 -0.00761 -0.02631 -0.03387 -0.46458 D37 2.77038 -0.00015 0.00097 -0.02309 -0.02195 2.74843 D38 -2.58046 0.00003 -0.00806 -0.02251 -0.03052 -2.61098 D39 0.62063 0.00014 0.00052 -0.01928 -0.01860 0.60203 D40 1.70073 -0.00033 -0.00500 -0.03339 -0.03843 1.66230 D41 -1.38136 -0.00022 0.00358 -0.03016 -0.02651 -1.40787 D42 0.95429 -0.00026 -0.00554 -0.01267 -0.01829 0.93601 D43 2.61856 -0.00032 -0.00566 -0.01422 -0.01994 2.59862 D44 -2.03839 0.00014 -0.00201 0.00355 0.00155 -2.03685 D45 -0.37412 0.00008 -0.00214 0.00201 -0.00011 -0.37423 D46 1.87122 0.00031 -0.00852 -0.01921 -0.02763 1.84359 D47 0.03512 -0.00032 -0.00314 -0.02642 -0.02953 0.00558 D48 2.11327 0.00084 -0.00310 0.00690 0.00390 2.11717 D49 0.27717 0.00021 0.00229 -0.00031 0.00200 0.27917 D50 -0.90191 0.00034 0.00328 0.01504 0.01840 -0.88351 D51 -2.57351 0.00042 0.00379 0.01463 0.01849 -2.55502 D52 2.02151 -0.00014 0.00150 0.00021 0.00169 2.02321 D53 0.34992 -0.00006 0.00202 -0.00020 0.00178 0.35170 D54 -1.70783 -0.00034 0.00500 0.01662 0.02150 -1.68632 D55 0.12998 0.00028 -0.00024 0.02411 0.02382 0.15381 D56 -2.09777 -0.00083 0.00311 -0.00848 -0.00544 -2.10321 D57 -0.25996 -0.00021 -0.00212 -0.00099 -0.00312 -0.26308 D58 -0.00094 0.00003 -0.00034 0.00212 0.00178 0.00084 D59 -3.13540 0.00017 0.00064 0.00351 0.00405 -3.13135 D60 3.13397 -0.00015 -0.00105 -0.00226 -0.00318 3.13080 D61 -0.00049 -0.00001 -0.00007 -0.00086 -0.00091 -0.00139 D62 1.61804 -0.00010 -0.00092 -0.00629 -0.00725 1.61079 D63 -0.02509 -0.00047 -0.00175 -0.01088 -0.01259 -0.03768 D64 -1.51825 0.00007 -0.00029 -0.00271 -0.00295 -1.52121 D65 3.12181 -0.00030 -0.00113 -0.00730 -0.00829 3.11352 D66 -1.59198 0.00010 0.00094 0.00357 0.00455 -1.58743 D67 0.02655 0.00043 0.00228 0.00761 0.00984 0.03639 D68 1.54395 -0.00004 0.00010 0.00234 0.00245 1.54641 D69 -3.12070 0.00029 0.00145 0.00639 0.00774 -3.11296 D70 2.64656 0.00006 -0.00015 0.00160 0.00148 2.64804 D71 -2.60704 -0.00002 0.00033 -0.00188 -0.00158 -2.60862 D72 -1.51492 -0.00033 -0.00556 -0.00118 -0.00674 -1.52166 D73 -0.48534 -0.00041 -0.00509 -0.00466 -0.00979 -0.49513 D74 0.52519 0.00042 0.00541 0.00283 0.00829 0.53348 D75 1.55477 0.00034 0.00589 -0.00065 0.00523 1.56000 D76 2.66113 -0.00154 -0.01327 -0.01478 -0.02816 2.63297 D77 -2.02236 -0.00020 -0.00683 0.00796 0.00107 -2.02128 D78 0.49600 0.00028 0.00446 0.00340 0.00788 0.50388 D79 2.09570 0.00162 0.01091 0.02614 0.03712 2.13282 D80 -1.55920 -0.00061 -0.00323 -0.00759 -0.01083 -1.57003 D81 0.04050 0.00073 0.00321 0.01515 0.01840 0.05890 D82 -2.69376 0.00153 0.01299 0.01632 0.02940 -2.66436 D83 2.02175 0.00020 0.00664 -0.00734 -0.00063 2.02112 D84 -0.52900 -0.00028 -0.00488 -0.00090 -0.00580 -0.53479 D85 -2.09666 -0.00161 -0.01122 -0.02455 -0.03583 -2.13250 D86 1.52665 0.00061 0.00294 0.00966 0.01261 1.53926 D87 -0.04101 -0.00072 -0.00340 -0.01400 -0.01743 -0.05844 Item Value Threshold Converged? Maximum Force 0.003337 0.000450 NO RMS Force 0.000771 0.000300 NO Maximum Displacement 0.105185 0.001800 NO RMS Displacement 0.024601 0.001200 NO Predicted change in Energy=-7.917476D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.933837 -0.692222 -0.294440 2 6 0 0.948118 0.764086 -0.090370 3 6 0 2.107024 1.433735 0.008650 4 6 0 3.433086 0.718728 -0.133281 5 6 0 3.353702 -0.769610 0.269943 6 6 0 2.052204 -1.419648 -0.146026 7 1 0 -0.015125 -1.164223 -0.539485 8 1 0 -0.008218 1.279593 -0.036221 9 1 0 2.114699 2.516095 0.123160 10 1 0 3.767189 0.805453 -1.179991 11 1 0 4.204795 -1.312436 -0.156393 12 1 0 2.029047 -2.502224 -0.256305 13 1 0 4.203093 1.220715 0.463286 14 1 0 3.459086 -0.867155 1.362797 15 6 0 -2.790091 0.824405 -0.748266 16 6 0 -2.811473 -0.478506 -0.990517 17 6 0 -2.262690 -0.215472 1.168626 18 1 0 -3.009977 -0.349762 1.961644 19 1 0 -1.245701 -0.306888 1.566373 20 8 0 -2.425607 1.076535 0.568811 21 8 0 -2.464121 -1.198857 0.145601 22 1 0 -2.987875 1.684769 -1.369187 23 1 0 -3.033927 -1.051276 -1.877902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470606 0.000000 3 C 2.447024 1.342124 0.000000 4 C 2.874543 2.485752 1.513214 0.000000 5 C 2.486014 2.875567 2.545037 1.544035 0.000000 6 C 1.342356 2.447611 2.858098 2.545516 1.513102 7 H 1.087824 2.201799 3.399023 3.949768 3.487103 8 H 2.200499 1.087777 2.121326 3.488060 3.949111 9 H 3.444143 2.115665 1.088427 2.243754 3.514617 10 H 3.324923 3.022605 2.136293 1.102155 2.180391 11 H 3.332100 3.862933 3.459673 2.172947 1.095802 12 H 2.115904 3.444521 3.945638 3.515821 2.243569 13 H 3.862837 3.333152 2.155359 1.095807 2.172611 14 H 3.025544 3.328303 2.992638 2.180356 1.102247 15 C 4.046450 3.796140 4.992589 6.254383 6.428362 16 C 3.815435 4.060644 5.370905 6.415820 6.299436 17 C 3.547624 3.585233 4.812466 5.916887 5.714767 18 H 4.556409 4.595426 5.760100 6.858823 6.598071 19 H 2.891624 2.950360 4.086200 5.082495 4.800973 20 O 3.893528 3.451690 4.581061 5.911449 6.074371 21 O 3.463587 3.943629 5.276805 6.207412 5.834962 22 H 4.710095 4.239702 5.283886 6.609799 6.994736 23 H 4.287123 4.727314 6.013629 6.928121 6.744952 6 7 8 9 10 6 C 0.000000 7 H 2.119882 0.000000 8 H 3.397543 2.495107 0.000000 9 H 3.945432 4.303485 2.461934 0.000000 10 H 2.993548 4.312281 3.973250 2.712051 0.000000 11 H 2.155284 4.239864 4.947983 4.370847 2.392636 12 H 1.088425 2.459487 4.301282 5.033374 3.849034 13 H 3.459639 4.948418 4.241240 2.480944 1.750089 14 H 2.135676 3.972036 4.311378 3.845836 3.059136 15 C 5.370874 3.420332 2.907408 5.261004 6.571504 16 C 5.025362 2.914310 3.443810 5.871549 6.705464 17 C 4.668689 2.978141 2.961337 5.264598 6.551162 18 H 5.586825 3.985992 3.956870 6.152680 7.558728 19 H 3.879010 2.585339 2.572273 4.619998 5.823133 20 O 5.176167 3.472713 2.500212 4.783859 6.440691 21 O 4.531113 2.543251 3.493885 5.896352 6.678598 22 H 6.044496 4.200287 3.289273 5.380935 6.814681 23 H 5.385519 3.304131 4.240242 6.575616 7.084468 11 12 13 14 15 11 H 0.000000 12 H 2.481825 0.000000 13 H 2.607846 4.370877 0.000000 14 H 1.749941 2.709235 2.392042 0.000000 15 C 7.337904 5.876443 7.108414 6.809566 0.000000 16 C 7.114719 5.297654 7.362407 6.708879 1.325414 17 C 6.692337 5.067413 6.660817 5.762041 2.243652 18 H 7.580618 5.911358 7.532587 6.517292 2.961525 19 H 5.804046 4.343458 5.765390 4.742400 3.003751 20 O 7.084866 5.773411 6.631107 6.248036 1.389643 21 O 6.676716 4.695621 7.099788 6.056070 2.235810 22 H 7.885976 6.628645 7.435276 7.452474 1.079300 23 H 7.445192 5.510765 7.938360 7.259149 2.203115 16 17 18 19 20 16 C 0.000000 17 C 2.243268 0.000000 18 H 2.961627 1.097884 0.000000 19 H 3.003129 1.095822 1.808522 0.000000 20 O 2.235743 1.433737 2.077450 2.073926 0.000000 21 O 1.389361 1.433249 2.077723 2.073343 2.314735 22 H 2.203241 3.252277 3.903107 3.952136 2.107588 23 H 1.079353 3.251878 3.903180 3.951569 3.299096 21 22 23 21 O 0.000000 22 H 3.299122 0.000000 23 H 2.107374 2.783318 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 0.931393 -0.692167 -0.296412 2 6 0 0.945850 0.764588 -0.095575 3 6 0 2.104847 1.434821 -0.001706 4 6 0 3.430683 0.719927 -0.146288 5 6 0 3.353065 -0.767551 0.260442 6 6 0 2.050463 -1.418911 -0.149964 7 1 0 -0.018189 -1.165006 -0.537405 8 1 0 -0.010478 1.279908 -0.039514 9 1 0 2.112533 2.517431 0.110411 10 1 0 3.761428 0.804467 -1.194242 11 1 0 4.202975 -1.311038 -0.167409 12 1 0 2.027307 -2.501734 -0.257800 13 1 0 4.202419 1.223463 0.446728 14 1 0 3.461955 -0.862670 1.353166 15 6 0 -2.794452 0.822278 -0.741712 16 6 0 -2.816180 -0.481168 -0.981043 17 6 0 -2.260622 -0.213233 1.175764 18 1 0 -3.005341 -0.346025 1.971445 19 1 0 -1.242343 -0.303455 1.570474 20 8 0 -2.425864 1.077406 0.573644 21 8 0 -2.464984 -1.198920 0.155538 22 1 0 -2.994489 1.681218 -1.363882 23 1 0 -3.041267 -1.055949 -1.866461 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3950113 0.5053780 0.4619815 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 580.4086211904 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= 1.30D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001548 -0.000647 -0.000214 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.530645146 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0094 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 -0.000433946 0.001604011 -0.000043730 2 6 -0.000611201 -0.001641909 -0.000735889 3 6 0.000925079 0.000138012 -0.000239464 4 6 -0.000856644 -0.000134499 0.000774676 5 6 -0.000707699 0.000172032 -0.000886743 6 6 0.000867265 -0.000062053 0.000221834 7 1 0.001424513 -0.000695799 0.000284593 8 1 0.001527051 0.000729636 0.000522845 9 1 0.000128026 -0.000172411 0.000343033 10 1 -0.000360373 -0.000340078 -0.000859465 11 1 0.000696577 -0.000252839 -0.000068910 12 1 0.000190262 0.000159356 -0.000265240 13 1 0.000675448 0.000229344 0.000194940 14 1 -0.000483703 0.000330705 0.000764694 15 6 -0.001291078 0.003609099 0.000408894 16 6 -0.001530297 -0.003469152 -0.000897419 17 6 0.000148165 0.000098999 -0.000312173 18 1 -0.000772964 -0.000112731 0.000473799 19 1 -0.000591457 -0.000192704 0.000819231 20 8 0.000358604 -0.000072085 -0.000890999 21 8 0.000436026 0.000306665 -0.000847658 22 1 0.000133442 -0.000570227 0.000527747 23 1 0.000128905 0.000338628 0.000711405 ------------------------------------------------------------------- Cartesian Forces: Max 0.003609099 RMS 0.000893406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002694933 RMS 0.000390900 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.01D-03 DEPred=-7.92D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 8.4853D-01 7.9931D-01 Trust test= 1.27D+00 RLast= 2.66D-01 DXMaxT set to 7.99D-01 ITU= 1 1 0 Eigenvalues --- 0.00440 0.00600 0.00697 0.01127 0.01231 Eigenvalues --- 0.01537 0.01566 0.01630 0.01777 0.01861 Eigenvalues --- 0.02131 0.02164 0.02465 0.02570 0.02711 Eigenvalues --- 0.03421 0.03717 0.03937 0.04417 0.05172 Eigenvalues --- 0.05423 0.05850 0.06087 0.06970 0.07758 Eigenvalues --- 0.09379 0.09463 0.09572 0.11429 0.12075 Eigenvalues --- 0.13661 0.15953 0.15998 0.16005 0.16106 Eigenvalues --- 0.16203 0.17052 0.20672 0.20769 0.21184 Eigenvalues --- 0.27169 0.27316 0.27844 0.29799 0.30411 Eigenvalues --- 0.31052 0.31569 0.31955 0.32402 0.32592 Eigenvalues --- 0.32894 0.33381 0.34099 0.35133 0.35177 Eigenvalues --- 0.35337 0.37425 0.38204 0.40141 0.44477 Eigenvalues --- 0.53741 0.55150 0.57687 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.29257002D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53750 -0.53750 Iteration 1 RMS(Cart)= 0.03127438 RMS(Int)= 0.00046902 Iteration 2 RMS(Cart)= 0.00050962 RMS(Int)= 0.00012946 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00012946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77904 -0.00085 -0.00021 -0.00113 -0.00132 2.77772 R2 2.53669 0.00056 0.00083 0.00133 0.00222 2.53890 R3 2.05569 0.00020 -0.00011 0.00011 -0.00006 2.05563 R4 2.53625 0.00063 0.00078 0.00150 0.00235 2.53859 R5 2.05560 0.00024 0.00025 0.00008 0.00030 2.05590 R6 2.85956 -0.00061 0.00160 -0.00206 -0.00050 2.85906 R7 2.05683 -0.00013 -0.00035 0.00005 -0.00030 2.05653 R8 2.91780 -0.00060 -0.00264 -0.00194 -0.00470 2.91310 R9 2.08277 0.00068 -0.00207 0.00237 0.00030 2.08307 R10 2.07078 0.00069 -0.00123 0.00138 0.00015 2.07093 R11 2.85935 -0.00061 0.00147 -0.00206 -0.00063 2.85872 R12 2.07077 0.00069 -0.00123 0.00140 0.00017 2.07093 R13 2.08295 0.00068 -0.00199 0.00237 0.00038 2.08333 R14 2.05683 -0.00014 -0.00034 0.00003 -0.00031 2.05652 R15 4.88558 0.00021 0.02498 0.03081 0.05586 4.94145 R16 4.80605 0.00119 0.03549 0.03912 0.07457 4.88061 R17 4.86089 0.00028 0.02449 0.03698 0.06151 4.92240 R18 4.72472 0.00121 0.03384 0.04017 0.07403 4.79874 R19 2.50467 0.00269 -0.00047 0.00378 0.00329 2.50796 R20 2.62605 -0.00017 -0.00325 -0.00083 -0.00408 2.62197 R21 2.03958 -0.00078 0.00104 -0.00137 -0.00034 2.03924 R22 2.62551 -0.00017 -0.00334 -0.00070 -0.00405 2.62146 R23 2.03968 -0.00079 0.00105 -0.00141 -0.00035 2.03933 R24 2.07470 0.00088 0.00321 0.00154 0.00475 2.07945 R25 2.07080 0.00009 0.00154 0.00132 0.00289 2.07369 R26 2.70937 0.00043 -0.00782 0.00145 -0.00636 2.70301 R27 2.70845 0.00045 -0.00787 0.00127 -0.00661 2.70184 A1 2.10971 -0.00014 -0.00049 -0.00154 -0.00216 2.10754 A2 2.05942 0.00018 0.00477 0.00392 0.00861 2.06803 A3 2.11363 -0.00003 -0.00438 -0.00235 -0.00654 2.10709 A4 2.10915 -0.00013 -0.00077 -0.00148 -0.00236 2.10679 A5 2.05745 0.00023 0.00504 0.00461 0.00953 2.06698 A6 2.11650 -0.00010 -0.00428 -0.00319 -0.00725 2.10925 A7 2.11065 0.00005 -0.00269 -0.00276 -0.00583 2.10482 A8 2.10600 0.00009 -0.00485 0.00245 -0.00222 2.10378 A9 2.06413 -0.00014 0.00712 0.00039 0.00767 2.07180 A10 1.96700 0.00005 -0.00415 -0.00493 -0.00974 1.95725 A11 1.89393 -0.00001 0.00053 -0.00196 -0.00128 1.89265 A12 1.92651 0.00005 0.00264 0.00399 0.00682 1.93333 A13 1.91712 -0.00017 -0.00012 -0.00245 -0.00248 1.91465 A14 1.91296 -0.00008 -0.00067 0.00339 0.00297 1.91594 A15 1.84208 0.00017 0.00223 0.00235 0.00449 1.84656 A16 1.96767 0.00004 -0.00402 -0.00524 -0.00989 1.95778 A17 1.91343 -0.00008 -0.00077 0.00299 0.00249 1.91591 A18 1.91698 -0.00017 0.00006 -0.00187 -0.00175 1.91524 A19 1.92655 0.00005 0.00279 0.00364 0.00661 1.93316 A20 1.89314 0.00000 0.00016 -0.00132 -0.00101 1.89213 A21 1.84175 0.00016 0.00222 0.00222 0.00435 1.84610 A22 2.11089 0.00008 -0.00264 -0.00272 -0.00573 2.10516 A23 2.10605 0.00007 -0.00478 0.00230 -0.00231 2.10374 A24 2.06400 -0.00015 0.00706 0.00041 0.00762 2.07162 A25 1.65876 0.00005 0.00573 0.00672 0.01241 1.67117 A26 2.47389 0.00001 -0.00142 -0.00042 -0.00198 2.47191 A27 0.83221 -0.00001 -0.00520 -0.00561 -0.01064 0.82158 A28 1.73319 -0.00003 0.00468 0.00816 0.01272 1.74591 A29 2.53852 -0.00008 -0.00293 -0.00082 -0.00391 2.53461 A30 0.84195 -0.00003 -0.00518 -0.00638 -0.01136 0.83060 A31 1.93458 -0.00033 -0.00138 0.00024 -0.00122 1.93337 A32 2.31245 0.00025 -0.01453 0.00353 -0.01097 2.30148 A33 2.03610 0.00007 0.01589 -0.00380 0.01212 2.04822 A34 1.93497 -0.00034 -0.00142 0.00041 -0.00108 1.93389 A35 2.31209 0.00026 -0.01457 0.00349 -0.01105 2.30104 A36 2.03609 0.00008 0.01598 -0.00394 0.01207 2.04816 A37 1.93833 -0.00015 -0.02053 0.00298 -0.01750 1.92083 A38 1.91247 0.00001 0.00441 -0.00277 0.00167 1.91415 A39 1.91345 -0.00002 0.00487 -0.00369 0.00120 1.91465 A40 1.90973 0.00002 0.00501 0.00094 0.00588 1.91561 A41 1.90951 0.00002 0.00527 0.00085 0.00605 1.91555 A42 1.87938 0.00014 0.00184 0.00165 0.00329 1.88267 A43 1.00991 -0.00003 -0.00151 -0.00406 -0.00562 1.00429 A44 1.74544 0.00025 -0.00028 0.00340 0.00306 1.74850 A45 1.74050 0.00024 -0.00074 0.00234 0.00155 1.74205 A46 1.60978 0.00083 0.01546 0.01872 0.03426 1.64405 A47 1.63540 -0.00024 -0.00134 0.00145 0.00001 1.63541 A48 1.83674 0.00024 0.00014 -0.00182 -0.00184 1.83490 A49 1.58420 0.00087 0.01593 0.02098 0.03693 1.62114 A50 1.61841 -0.00026 -0.00145 0.00020 -0.00132 1.61709 A51 1.83700 0.00024 0.00023 -0.00195 -0.00185 1.83515 D1 0.21243 0.00001 0.00536 0.01228 0.01762 0.23005 D2 -2.94334 0.00004 0.00357 0.00830 0.01195 -2.93139 D3 -2.96053 -0.00002 0.00110 0.01321 0.01421 -2.94632 D4 0.16688 0.00001 -0.00069 0.00923 0.00854 0.17542 D5 0.02744 -0.00002 0.00230 0.00092 0.00316 0.03060 D6 3.09589 0.00002 -0.00386 0.00073 -0.00305 3.09284 D7 -3.08180 0.00001 0.00657 -0.00015 0.00636 -3.07543 D8 -0.01335 0.00005 0.00041 -0.00034 0.00015 -0.01319 D9 -0.99621 0.00008 0.00624 -0.00043 0.00619 -0.99002 D10 -0.79428 0.00019 0.01786 0.00802 0.02590 -0.76838 D11 2.11394 0.00005 0.00202 0.00052 0.00286 2.11680 D12 2.31586 0.00015 0.01364 0.00897 0.02258 2.33844 D13 0.03643 -0.00001 0.00432 -0.00152 0.00279 0.03922 D14 3.10229 0.00005 -0.00258 -0.00022 -0.00267 3.09962 D15 -3.09050 -0.00004 0.00611 0.00254 0.00846 -3.08204 D16 -0.02464 0.00001 -0.00079 0.00383 0.00300 -0.02164 D17 0.80498 -0.00013 -0.00537 -0.01265 -0.01839 0.78659 D18 0.49391 -0.00022 -0.01476 -0.02271 -0.03745 0.45646 D19 -2.35085 -0.00010 -0.00714 -0.01664 -0.02403 -2.37488 D20 -2.66192 -0.00019 -0.01653 -0.02670 -0.04309 -2.70501 D21 -0.47302 -0.00008 -0.02010 -0.01997 -0.04000 -0.51302 D22 1.65416 -0.00027 -0.02260 -0.02767 -0.05030 1.60386 D23 -2.61830 -0.00004 -0.01822 -0.02380 -0.04191 -2.66021 D24 2.74253 -0.00014 -0.01295 -0.02132 -0.03423 2.70830 D25 -1.41348 -0.00034 -0.01546 -0.02903 -0.04453 -1.45800 D26 0.59725 -0.00011 -0.01107 -0.02516 -0.03613 0.56111 D27 0.65613 0.00010 0.02587 0.03075 0.05660 0.71273 D28 2.80983 0.00014 0.02607 0.03397 0.06001 2.86983 D29 -1.45723 0.00019 0.02834 0.03728 0.06568 -1.39155 D30 -1.45789 0.00020 0.02809 0.03830 0.06643 -1.39145 D31 0.69582 0.00024 0.02829 0.04153 0.06984 0.76565 D32 2.71194 0.00029 0.03057 0.04484 0.07551 2.78745 D33 2.80896 0.00014 0.02586 0.03493 0.06073 2.86970 D34 -1.32052 0.00018 0.02606 0.03815 0.06414 -1.25638 D35 0.69561 0.00023 0.02833 0.04147 0.06981 0.76542 D36 -0.46458 -0.00006 -0.01820 -0.02222 -0.04032 -0.50490 D37 2.74843 -0.00012 -0.01180 -0.02212 -0.03382 2.71460 D38 -2.61098 -0.00003 -0.01641 -0.02506 -0.04134 -2.65232 D39 0.60203 -0.00008 -0.01000 -0.02495 -0.03484 0.56719 D40 1.66230 -0.00025 -0.02066 -0.02894 -0.04960 1.61270 D41 -1.40787 -0.00030 -0.01425 -0.02883 -0.04311 -1.45098 D42 0.93601 -0.00025 -0.00983 -0.00911 -0.01895 0.91706 D43 2.59862 -0.00012 -0.01072 -0.00891 -0.01967 2.57895 D44 -2.03685 -0.00016 0.00083 -0.00111 -0.00023 -2.03708 D45 -0.37423 -0.00003 -0.00006 -0.00091 -0.00096 -0.37519 D46 1.84359 0.00010 -0.01485 -0.01314 -0.02793 1.81565 D47 0.00558 -0.00018 -0.01587 -0.01231 -0.02813 -0.02255 D48 2.11717 0.00025 0.00210 -0.00028 0.00183 2.11900 D49 0.27917 -0.00003 0.00107 0.00055 0.00163 0.28080 D50 -0.88351 0.00027 0.00989 0.01276 0.02269 -0.86082 D51 -2.55502 0.00013 0.00994 0.01061 0.02062 -2.53440 D52 2.02321 0.00018 0.00091 0.00362 0.00444 2.02765 D53 0.35170 0.00003 0.00096 0.00147 0.00237 0.35407 D54 -1.68632 -0.00014 0.01156 0.01505 0.02651 -1.65981 D55 0.15381 0.00015 0.01280 0.01476 0.02750 0.18131 D56 -2.10321 -0.00027 -0.00292 -0.00074 -0.00367 -2.10689 D57 -0.26308 0.00002 -0.00168 -0.00102 -0.00269 -0.26577 D58 0.00084 -0.00002 0.00095 -0.00108 -0.00013 0.00071 D59 -3.13135 0.00026 0.00217 0.00344 0.00551 -3.12584 D60 3.13080 -0.00027 -0.00171 -0.00446 -0.00604 3.12476 D61 -0.00139 0.00001 -0.00049 0.00007 -0.00040 -0.00179 D62 1.61079 -0.00040 -0.00390 -0.00549 -0.00940 1.60139 D63 -0.03768 -0.00039 -0.00677 -0.01205 -0.01876 -0.05643 D64 -1.52121 -0.00019 -0.00159 -0.00275 -0.00429 -1.52550 D65 3.11352 -0.00018 -0.00446 -0.00932 -0.01365 3.09987 D66 -1.58743 0.00045 0.00245 0.00784 0.01032 -1.57711 D67 0.03639 0.00042 0.00529 0.01374 0.01897 0.05536 D68 1.54641 0.00022 0.00132 0.00415 0.00546 1.55186 D69 -3.11296 0.00019 0.00416 0.01004 0.01411 -3.09885 D70 2.64804 -0.00003 0.00079 0.00093 0.00175 2.64979 D71 -2.60862 -0.00001 -0.00085 -0.00265 -0.00354 -2.61216 D72 -1.52166 -0.00010 -0.00362 0.00002 -0.00354 -1.52520 D73 -0.49513 -0.00009 -0.00526 -0.00357 -0.00883 -0.50396 D74 0.53348 0.00008 0.00446 0.00306 0.00753 0.54101 D75 1.56000 0.00010 0.00281 -0.00052 0.00224 1.56225 D76 2.63297 -0.00022 -0.01514 0.00551 -0.00966 2.62331 D77 -2.02128 0.00059 0.00058 0.02523 0.02581 -1.99547 D78 0.50388 -0.00005 0.00424 0.00298 0.00719 0.51107 D79 2.13282 0.00077 0.01995 0.02270 0.04266 2.17548 D80 -1.57003 -0.00017 -0.00582 0.00048 -0.00534 -1.57537 D81 0.05890 0.00065 0.00989 0.02020 0.03013 0.08904 D82 -2.66436 0.00026 0.01580 -0.00351 0.01229 -2.65207 D83 2.02112 -0.00059 -0.00034 -0.02524 -0.02557 1.99555 D84 -0.53479 0.00007 -0.00312 -0.00164 -0.00477 -0.53956 D85 -2.13250 -0.00078 -0.01926 -0.02336 -0.04263 -2.17513 D86 1.53926 0.00018 0.00678 0.00092 0.00766 1.54692 D87 -0.05844 -0.00066 -0.00937 -0.02080 -0.03020 -0.08865 Item Value Threshold Converged? Maximum Force 0.002695 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.120906 0.001800 NO RMS Displacement 0.031263 0.001200 NO Predicted change in Energy=-3.549695D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.961012 -0.691502 -0.291419 2 6 0 0.973920 0.762558 -0.076553 3 6 0 2.134844 1.432450 0.013626 4 6 0 3.454657 0.712156 -0.154547 5 6 0 3.373361 -0.761291 0.291219 6 6 0 2.081070 -1.418129 -0.141235 7 1 0 0.017220 -1.170535 -0.542571 8 1 0 0.021838 1.284938 -0.011261 9 1 0 2.141243 2.514052 0.133717 10 1 0 3.747210 0.763648 -1.216080 11 1 0 4.237841 -1.313524 -0.094379 12 1 0 2.057961 -2.499983 -0.256857 13 1 0 4.249955 1.223740 0.399305 14 1 0 3.444401 -0.822359 1.389682 15 6 0 -2.834368 0.833880 -0.737873 16 6 0 -2.855906 -0.467592 -0.996816 17 6 0 -2.283948 -0.228929 1.152817 18 1 0 -3.035052 -0.373408 1.943920 19 1 0 -1.273956 -0.329282 1.569978 20 8 0 -2.440272 1.068648 0.571590 21 8 0 -2.478822 -1.198518 0.120290 22 1 0 -3.048374 1.694226 -1.353104 23 1 0 -3.094761 -1.019411 -1.892944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469907 0.000000 3 C 2.445834 1.343366 0.000000 4 C 2.864830 2.482475 1.512948 0.000000 5 C 2.482693 2.866128 2.534459 1.541546 0.000000 6 C 1.343530 2.446500 2.855288 2.534764 1.512768 7 H 1.087793 2.206648 3.401355 3.938409 3.482294 8 H 2.206094 1.087935 2.118296 3.483225 3.938433 9 H 3.442276 2.115323 1.088268 2.248329 3.502970 10 H 3.276485 2.998276 2.135227 1.102312 2.176500 11 H 3.341159 3.868284 3.460438 2.172643 1.095889 12 H 2.115442 3.442649 3.942474 3.504150 2.248047 13 H 3.868126 3.342385 2.160093 1.095887 2.172659 14 H 3.001740 3.281019 2.948327 2.177035 1.102450 15 C 4.114732 3.865939 5.061236 6.317192 6.491494 16 C 3.888006 4.126466 5.434956 6.474908 6.367815 17 C 3.581838 3.620511 4.856301 5.960405 5.747252 18 H 4.589821 4.630830 5.806461 6.906398 6.629451 19 H 2.931056 2.992679 4.140755 5.139879 4.839360 20 O 3.925767 3.488622 4.623350 5.950172 6.101279 21 O 3.501289 3.975675 5.312182 6.239582 5.870982 22 H 4.784772 4.321623 5.366770 6.685089 7.069090 23 H 4.372837 4.798838 6.082384 6.993942 6.831822 6 7 8 9 10 6 C 0.000000 7 H 2.117039 0.000000 8 H 3.400573 2.512301 0.000000 9 H 3.942241 4.306393 2.454307 0.000000 10 H 2.948129 4.255292 3.949903 2.732214 0.000000 11 H 2.159814 4.246760 4.953140 4.370137 2.411136 12 H 1.088261 2.452283 4.304851 5.029914 3.798021 13 H 3.460595 4.953356 4.248445 2.486385 1.753256 14 H 2.134788 3.949734 4.256439 3.795696 3.065470 15 C 5.439582 3.491042 2.981498 5.323472 6.599302 16 C 5.099929 2.992544 3.510568 5.927884 6.720504 17 C 4.705545 3.009375 2.993914 5.305170 6.555284 18 H 5.622634 4.016766 3.989664 6.197442 7.568195 19 H 3.920464 2.614900 2.604823 4.670223 5.845402 20 O 5.209099 3.506359 2.539386 4.824024 6.447769 21 O 4.572662 2.582710 3.526777 5.926918 6.663291 22 H 6.120994 4.273369 3.375538 5.460300 6.860372 23 H 5.478749 3.395698 4.308589 6.633887 7.102817 11 12 13 14 15 11 H 0.000000 12 H 2.487159 0.000000 13 H 2.584875 4.370527 0.000000 14 H 1.753063 2.729053 2.411697 0.000000 15 C 7.419000 5.939773 7.185597 6.833195 0.000000 16 C 7.200781 5.368822 7.436601 6.746488 1.327156 17 C 6.727970 5.098730 6.735720 5.763874 2.237685 18 H 7.611403 5.941761 7.616301 6.518592 2.947852 19 H 5.841123 4.376179 5.856274 4.747475 3.018941 20 O 7.121478 5.801341 6.694242 6.234946 1.387487 21 O 6.721076 4.734813 7.156928 6.069384 2.234613 22 H 7.982473 6.698343 7.520499 7.484129 1.079121 23 H 7.555686 5.605303 8.014424 7.319501 2.199245 16 17 18 19 20 16 C 0.000000 17 C 2.237191 0.000000 18 H 2.947693 1.100397 0.000000 19 H 3.018299 1.097351 1.800899 0.000000 20 O 2.234431 1.430373 2.077638 2.076362 0.000000 21 O 1.387217 1.429752 2.077456 2.075781 2.311968 22 H 2.199418 3.250002 3.891742 3.973355 2.113192 23 H 1.079166 3.249452 3.891325 3.972837 3.295796 21 22 23 21 O 0.000000 22 H 3.295943 0.000000 23 H 2.112953 2.767201 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 0.958069 -0.690360 -0.296326 2 6 0 0.971422 0.763611 -0.080885 3 6 0 2.132489 1.434020 0.003426 4 6 0 3.451734 0.714435 -0.172072 5 6 0 3.373511 -0.759248 0.273464 6 6 0 2.079256 -1.416515 -0.152414 7 1 0 0.013185 -1.169736 -0.542675 8 1 0 0.019451 1.285504 -0.010305 9 1 0 2.139008 2.515572 0.123963 10 1 0 3.738621 0.766537 -1.235121 11 1 0 4.236195 -1.310895 -0.116966 12 1 0 2.056050 -2.498330 -0.268393 13 1 0 4.249718 1.226156 0.377776 14 1 0 3.450412 -0.820767 1.371506 15 6 0 -2.840357 0.833395 -0.721940 16 6 0 -2.862648 -0.467972 -0.981345 17 6 0 -2.279397 -0.229985 1.165328 18 1 0 -3.026220 -0.375175 1.960343 19 1 0 -1.267156 -0.330037 1.577074 20 8 0 -2.439425 1.067773 0.585515 21 8 0 -2.479287 -1.199211 0.133418 22 1 0 -3.058039 1.693910 -1.335644 23 1 0 -3.105994 -1.019510 -1.876436 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4065331 0.4963403 0.4545612 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 578.9105855580 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= 1.36D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002835 -0.000571 -0.000123 Ang= -0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.531154776 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0094 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 0.000007091 0.000620737 0.000218931 2 6 0.000016422 -0.000506919 -0.000762346 3 6 0.000077536 -0.000203132 -0.000566736 4 6 -0.000715033 0.000002709 0.001135095 5 6 -0.000445278 0.000016796 -0.001194314 6 6 -0.000015356 0.000270762 0.000429918 7 1 0.000746902 0.000085863 0.000146395 8 1 0.000874998 -0.000193989 0.000534782 9 1 0.000442437 -0.000147928 0.000295491 10 1 0.000001789 -0.000301495 -0.000787838 11 1 0.000413491 -0.000269542 -0.000123642 12 1 0.000494276 0.000118057 -0.000196548 13 1 0.000384197 0.000239874 0.000203697 14 1 -0.000123618 0.000313478 0.000748627 15 6 -0.001671852 0.000669446 -0.001758954 16 6 -0.001816892 0.000091467 -0.001927439 17 6 0.000479254 -0.000933638 0.005068930 18 1 -0.001058472 0.000183268 -0.000811245 19 1 -0.000726469 0.000169061 -0.001040203 20 8 0.000992811 0.001648233 -0.000674471 21 8 0.001010615 -0.001369232 -0.001399344 22 1 0.000324152 0.000236834 0.001324415 23 1 0.000306997 -0.000740709 0.001136799 ------------------------------------------------------------------- Cartesian Forces: Max 0.005068930 RMS 0.000977735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001498108 RMS 0.000422190 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -5.10D-04 DEPred=-3.55D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 1.3443D+00 9.5815D-01 Trust test= 1.44D+00 RLast= 3.19D-01 DXMaxT set to 9.58D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00297 0.00598 0.00696 0.01119 0.01233 Eigenvalues --- 0.01248 0.01539 0.01628 0.01776 0.01860 Eigenvalues --- 0.02126 0.02165 0.02459 0.02654 0.02714 Eigenvalues --- 0.03423 0.03765 0.04010 0.04146 0.05220 Eigenvalues --- 0.05448 0.05914 0.06025 0.07506 0.07729 Eigenvalues --- 0.09255 0.09367 0.09502 0.11473 0.11993 Eigenvalues --- 0.13782 0.15944 0.15997 0.16028 0.16108 Eigenvalues --- 0.17050 0.18991 0.20475 0.20643 0.21208 Eigenvalues --- 0.27090 0.27766 0.28640 0.29829 0.30474 Eigenvalues --- 0.31032 0.31594 0.31931 0.32402 0.32702 Eigenvalues --- 0.32894 0.33517 0.34126 0.35118 0.35177 Eigenvalues --- 0.35283 0.37425 0.38114 0.40196 0.46486 Eigenvalues --- 0.53684 0.55134 0.56952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.01942794D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.28739 -1.71655 0.42916 Iteration 1 RMS(Cart)= 0.04250409 RMS(Int)= 0.00068352 Iteration 2 RMS(Cart)= 0.00074540 RMS(Int)= 0.00018506 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00018505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77772 -0.00059 -0.00154 -0.00164 -0.00331 2.77441 R2 2.53890 0.00026 0.00219 0.00005 0.00228 2.54118 R3 2.05563 0.00023 0.00001 -0.00004 -0.00009 2.05554 R4 2.53859 0.00027 0.00240 -0.00011 0.00234 2.54093 R5 2.05590 0.00016 0.00018 0.00008 0.00011 2.05601 R6 2.85906 -0.00049 -0.00192 0.00164 -0.00032 2.85874 R7 2.05653 -0.00011 -0.00011 -0.00042 -0.00053 2.05600 R8 2.91310 -0.00059 -0.00395 -0.00305 -0.00706 2.90603 R9 2.08307 0.00075 0.00204 -0.00015 0.00188 2.08495 R10 2.07093 0.00049 0.00117 -0.00112 0.00006 2.07098 R11 2.85872 -0.00046 -0.00199 0.00171 -0.00033 2.85839 R12 2.07093 0.00051 0.00120 -0.00108 0.00012 2.07105 R13 2.08333 0.00072 0.00208 -0.00025 0.00183 2.08516 R14 2.05652 -0.00011 -0.00013 -0.00038 -0.00051 2.05601 R15 4.94145 0.00022 0.05197 0.02593 0.07813 5.01957 R16 4.88061 0.00072 0.06766 0.02694 0.09458 4.97519 R17 4.92240 0.00030 0.05963 0.03662 0.09634 5.01874 R18 4.79874 0.00074 0.06828 0.03093 0.09927 4.89801 R19 2.50796 0.00145 0.00461 -0.00299 0.00191 2.50987 R20 2.62197 0.00120 -0.00265 0.00272 0.00019 2.62216 R21 2.03924 -0.00063 -0.00126 0.00053 -0.00073 2.03851 R22 2.62146 0.00118 -0.00254 0.00261 0.00015 2.62161 R23 2.03933 -0.00063 -0.00130 0.00057 -0.00073 2.03860 R24 2.07945 0.00012 0.00355 -0.00013 0.00342 2.08287 R25 2.07369 -0.00058 0.00249 -0.00301 -0.00070 2.07299 R26 2.70301 0.00135 -0.00194 0.00105 -0.00114 2.70187 R27 2.70184 0.00150 -0.00223 0.00159 -0.00094 2.70090 A1 2.10754 -0.00017 -0.00239 -0.00036 -0.00288 2.10466 A2 2.06803 -0.00001 0.00727 -0.00017 0.00692 2.07494 A3 2.10709 0.00018 -0.00493 0.00071 -0.00390 2.10319 A4 2.10679 -0.00013 -0.00242 -0.00062 -0.00309 2.10369 A5 2.06698 -0.00003 0.00824 0.00006 0.00794 2.07492 A6 2.10925 0.00016 -0.00591 0.00065 -0.00486 2.10439 A7 2.10482 0.00014 -0.00536 0.00022 -0.00554 2.09928 A8 2.10378 0.00037 0.00101 -0.00094 0.00028 2.10406 A9 2.07180 -0.00050 0.00419 0.00113 0.00554 2.07734 A10 1.95725 0.00003 -0.00923 -0.00113 -0.01099 1.94627 A11 1.89265 0.00003 -0.00207 0.00267 0.00063 1.89328 A12 1.93333 0.00004 0.00668 0.00027 0.00719 1.94052 A13 1.91465 -0.00020 -0.00309 -0.00248 -0.00550 1.90914 A14 1.91594 -0.00001 0.00437 -0.00013 0.00447 1.92040 A15 1.84656 0.00011 0.00400 0.00092 0.00484 1.85140 A16 1.95778 0.00000 -0.00952 -0.00129 -0.01139 1.94640 A17 1.91591 0.00001 0.00382 0.00020 0.00426 1.92017 A18 1.91524 -0.00020 -0.00230 -0.00279 -0.00504 1.91020 A19 1.93316 0.00004 0.00629 0.00056 0.00707 1.94023 A20 1.89213 0.00006 -0.00143 0.00246 0.00107 1.89320 A21 1.84610 0.00010 0.00383 0.00096 0.00472 1.85082 A22 2.10516 0.00017 -0.00527 0.00016 -0.00552 2.09964 A23 2.10374 0.00035 0.00084 -0.00083 0.00023 2.10397 A24 2.07162 -0.00051 0.00418 0.00116 0.00556 2.07718 A25 1.67117 0.00020 0.01140 0.00643 0.01773 1.68890 A26 2.47191 0.00030 -0.00141 0.00056 -0.00085 2.47107 A27 0.82158 0.00009 -0.00954 -0.00526 -0.01457 0.80701 A28 1.74591 0.00024 0.01264 0.00872 0.02097 1.76687 A29 2.53461 0.00031 -0.00269 0.00048 -0.00245 2.53217 A30 0.83060 0.00005 -0.01049 -0.00686 -0.01698 0.81362 A31 1.93337 -0.00008 -0.00046 -0.00111 -0.00181 1.93155 A32 2.30148 0.00129 -0.00252 0.00189 -0.00054 2.30094 A33 2.04822 -0.00121 0.00291 -0.00085 0.00216 2.05038 A34 1.93389 -0.00016 -0.00026 -0.00161 -0.00214 1.93175 A35 2.30104 0.00133 -0.00259 0.00216 -0.00032 2.30073 A36 2.04816 -0.00118 0.00278 -0.00059 0.00231 2.05047 A37 1.92083 0.00058 -0.00614 0.00433 -0.00181 1.91901 A38 1.91415 -0.00004 -0.00137 0.00143 0.00021 1.91436 A39 1.91465 -0.00002 -0.00235 0.00279 0.00053 1.91517 A40 1.91561 -0.00008 0.00357 -0.00127 0.00238 1.91799 A41 1.91555 -0.00008 0.00358 -0.00126 0.00244 1.91799 A42 1.88267 -0.00038 0.00276 -0.00622 -0.00376 1.87891 A43 1.00429 -0.00017 -0.00603 -0.00703 -0.01305 0.99124 A44 1.74850 0.00048 0.00416 0.00506 0.00902 1.75751 A45 1.74205 0.00045 0.00259 0.00379 0.00619 1.74824 A46 1.64405 0.00062 0.03177 0.02051 0.05240 1.69645 A47 1.63541 -0.00025 0.00108 0.00506 0.00599 1.64141 A48 1.83490 0.00027 -0.00248 0.00284 -0.00049 1.83441 A49 1.62114 0.00068 0.03483 0.02207 0.05691 1.67804 A50 1.61709 -0.00028 -0.00055 0.00306 0.00245 1.61953 A51 1.83515 0.00028 -0.00257 0.00308 -0.00030 1.83485 D1 0.23005 -0.00002 0.01840 0.00145 0.01980 0.24985 D2 -2.93139 0.00003 0.01252 0.00678 0.01936 -2.91202 D3 -2.94632 0.00004 0.01742 0.00725 0.02462 -2.92169 D4 0.17542 0.00009 0.01154 0.01258 0.02419 0.19962 D5 0.03060 -0.00002 0.00223 -0.00019 0.00201 0.03260 D6 3.09284 0.00006 -0.00085 0.00718 0.00629 3.09913 D7 -3.07543 -0.00008 0.00295 -0.00610 -0.00312 -3.07855 D8 -0.01319 0.00000 -0.00013 0.00127 0.00117 -0.01203 D9 -0.99002 -0.00002 0.00299 -0.00712 -0.00383 -0.99385 D10 -0.76838 -0.00003 0.01909 -0.00433 0.01480 -0.75358 D11 2.11680 0.00003 0.00207 -0.00135 0.00102 2.11782 D12 2.33844 0.00003 0.01818 0.00145 0.01964 2.35809 D13 0.03922 -0.00003 0.00015 0.00029 0.00047 0.03969 D14 3.09962 0.00005 -0.00138 0.00624 0.00487 3.10448 D15 -3.08204 -0.00009 0.00602 -0.00516 0.00076 -3.08128 D16 -0.02164 0.00000 0.00449 0.00078 0.00516 -0.01648 D17 0.78659 -0.00014 -0.01939 -0.01146 -0.03120 0.75539 D18 0.45646 -0.00014 -0.03643 -0.01610 -0.05246 0.40401 D19 -2.37488 -0.00009 -0.02523 -0.00613 -0.03161 -2.40650 D20 -2.70501 -0.00009 -0.04227 -0.01078 -0.05287 -2.75788 D21 -0.51302 0.00003 -0.03545 -0.00362 -0.03901 -0.55203 D22 1.60386 -0.00018 -0.04671 -0.00565 -0.05236 1.55150 D23 -2.66021 -0.00001 -0.03940 -0.00284 -0.04213 -2.70234 D24 2.70830 -0.00010 -0.03372 -0.00936 -0.04311 2.66519 D25 -1.45800 -0.00030 -0.04498 -0.01139 -0.05646 -1.51446 D26 0.56111 -0.00014 -0.03768 -0.00858 -0.04623 0.51488 D27 0.71273 -0.00008 0.05221 0.00415 0.05632 0.76905 D28 2.86983 -0.00002 0.05644 0.00411 0.06050 2.93034 D29 -1.39155 -0.00002 0.06192 0.00379 0.06573 -1.32582 D30 -1.39145 -0.00001 0.06309 0.00322 0.06631 -1.32515 D31 0.76565 0.00005 0.06732 0.00318 0.07049 0.83614 D32 2.78745 0.00006 0.07281 0.00286 0.07572 2.86317 D33 2.86970 -0.00002 0.05754 0.00361 0.06108 2.93078 D34 -1.25638 0.00004 0.06177 0.00357 0.06526 -1.19112 D35 0.76542 0.00005 0.06726 0.00325 0.07049 0.83591 D36 -0.50490 0.00003 -0.03737 -0.00311 -0.04036 -0.54526 D37 2.71460 -0.00009 -0.03413 -0.01026 -0.04435 2.67025 D38 -2.65232 -0.00001 -0.04012 -0.00286 -0.04284 -2.69516 D39 0.56719 -0.00013 -0.03687 -0.01001 -0.04684 0.52035 D40 1.61270 -0.00018 -0.04736 -0.00575 -0.05311 1.55959 D41 -1.45098 -0.00030 -0.04412 -0.01290 -0.05710 -1.50808 D42 0.91706 -0.00011 -0.01655 -0.00262 -0.01891 0.89815 D43 2.57895 0.00012 -0.01677 -0.00212 -0.01883 2.56011 D44 -2.03708 -0.00020 -0.00096 0.00053 -0.00017 -2.03725 D45 -0.37519 0.00003 -0.00119 0.00103 -0.00009 -0.37528 D46 1.81565 0.00005 -0.02410 -0.00214 -0.02638 1.78928 D47 -0.02255 -0.00025 -0.02355 -0.00679 -0.03036 -0.05291 D48 2.11900 0.00002 0.00069 0.00308 0.00361 2.12261 D49 0.28080 -0.00029 0.00124 -0.00157 -0.00038 0.28042 D50 -0.86082 0.00011 0.02131 0.00744 0.02862 -0.83221 D51 -2.53440 -0.00016 0.01861 0.00453 0.02316 -2.51124 D52 2.02765 0.00024 0.00499 0.00249 0.00722 2.03487 D53 0.35407 -0.00003 0.00229 -0.00042 0.00177 0.35584 D54 -1.65981 -0.00009 0.02491 0.00454 0.02949 -1.63032 D55 0.18131 0.00021 0.02518 0.00966 0.03488 0.21618 D56 -2.10689 -0.00004 -0.00239 -0.00423 -0.00652 -2.11341 D57 -0.26577 0.00026 -0.00212 0.00090 -0.00114 -0.26691 D58 0.00071 -0.00001 -0.00093 0.00157 0.00062 0.00133 D59 -3.12584 0.00029 0.00536 0.00502 0.01039 -3.11545 D60 3.12476 -0.00029 -0.00641 -0.00363 -0.01008 3.11467 D61 -0.00179 0.00001 -0.00012 -0.00018 -0.00032 -0.00211 D62 1.60139 -0.00047 -0.00899 -0.00770 -0.01670 1.58468 D63 -0.05643 -0.00040 -0.01875 -0.01894 -0.03764 -0.09407 D64 -1.52550 -0.00026 -0.00426 -0.00337 -0.00769 -1.53319 D65 3.09987 -0.00019 -0.01401 -0.01461 -0.02862 3.07125 D66 -1.57711 0.00050 0.01133 0.00707 0.01841 -1.55870 D67 0.05536 0.00042 0.02020 0.01651 0.03669 0.09205 D68 1.55186 0.00028 0.00597 0.00421 0.01019 1.56206 D69 -3.09885 0.00019 0.01485 0.01364 0.02847 -3.07038 D70 2.64979 0.00004 0.00162 0.00358 0.00522 2.65501 D71 -2.61216 -0.00004 -0.00387 -0.00273 -0.00660 -2.61876 D72 -1.52520 0.00030 -0.00167 0.00729 0.00585 -1.51935 D73 -0.50396 0.00022 -0.00716 0.00099 -0.00597 -0.50993 D74 0.54101 -0.00025 0.00613 -0.00183 0.00416 0.54517 D75 1.56225 -0.00033 0.00064 -0.00813 -0.00766 1.55459 D76 2.62331 0.00030 -0.00035 0.00482 0.00446 2.62776 D77 -1.99547 0.00090 0.03276 0.02781 0.06063 -1.93485 D78 0.51107 -0.00033 0.00588 -0.00063 0.00506 0.51613 D79 2.17548 0.00026 0.03899 0.02236 0.06122 2.23670 D80 -1.57537 0.00003 -0.00222 0.00532 0.00300 -1.57237 D81 0.08904 0.00063 0.03089 0.02831 0.05916 0.14820 D82 -2.65207 -0.00028 0.00320 -0.00388 -0.00074 -2.65282 D83 1.99555 -0.00092 -0.03265 -0.02782 -0.06050 1.93505 D84 -0.53956 0.00037 -0.00365 0.00245 -0.00111 -0.54067 D85 -2.17513 -0.00027 -0.03950 -0.02150 -0.06086 -2.23599 D86 1.54692 0.00001 0.00444 -0.00351 0.00092 1.54784 D87 -0.08865 -0.00064 -0.03140 -0.02746 -0.05884 -0.14748 Item Value Threshold Converged? Maximum Force 0.001498 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.175018 0.001800 NO RMS Displacement 0.042422 0.001200 NO Predicted change in Energy=-2.390768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998912 -0.689759 -0.284298 2 6 0 1.011680 0.761839 -0.064807 3 6 0 2.175483 1.430906 0.011832 4 6 0 3.487827 0.702909 -0.178618 5 6 0 3.403722 -0.750295 0.317341 6 6 0 2.120335 -1.415294 -0.128340 7 1 0 0.060750 -1.173111 -0.547764 8 1 0 0.063640 1.289555 0.015624 9 1 0 2.184936 2.511271 0.140028 10 1 0 3.738488 0.709251 -1.253056 11 1 0 4.280128 -1.313925 -0.022284 12 1 0 2.101541 -2.495998 -0.252645 13 1 0 4.307598 1.225388 0.327373 14 1 0 3.440353 -0.764811 1.420057 15 6 0 -2.902775 0.845622 -0.724745 16 6 0 -2.923760 -0.452075 -1.006821 17 6 0 -2.316340 -0.248455 1.136064 18 1 0 -3.084983 -0.403278 1.910712 19 1 0 -1.316473 -0.360457 1.573199 20 8 0 -2.457204 1.057818 0.572109 21 8 0 -2.495418 -1.197166 0.082192 22 1 0 -3.140990 1.714739 -1.317670 23 1 0 -3.186376 -0.988839 -1.904978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468154 0.000000 3 C 2.443201 1.344604 0.000000 4 C 2.854013 2.479461 1.512778 0.000000 5 C 2.479666 2.855599 2.521813 1.537807 0.000000 6 C 1.344735 2.443985 2.850183 2.521775 1.512593 7 H 1.087746 2.209422 3.400904 3.924357 3.478885 8 H 2.209609 1.087995 2.116571 3.479503 3.925324 9 H 3.439956 2.116364 1.087986 2.251497 3.486358 10 H 3.225058 2.974926 2.136285 1.103308 2.169906 11 H 3.350315 3.872125 3.459016 2.172510 1.095953 12 H 2.116434 3.440433 3.936494 3.487158 2.251230 13 H 3.871606 3.351381 2.165114 1.095918 2.172652 14 H 2.978438 3.230160 2.898994 2.170765 1.103420 15 C 4.215988 3.970580 5.164670 6.415483 6.588232 16 C 3.995734 4.224768 5.530420 6.567218 6.471427 17 C 3.633604 3.679471 4.925508 6.026760 5.800108 18 H 4.645249 4.694978 5.885786 6.985040 6.690481 19 H 2.986594 3.059887 4.223814 5.223113 4.899938 20 O 3.966384 3.539269 4.681335 6.002745 6.138781 21 O 3.549946 4.019831 5.359946 6.283114 5.920712 22 H 4.897781 4.440985 5.487533 6.801650 7.182124 23 H 4.498076 4.906606 6.186991 7.098402 6.958807 6 7 8 9 10 6 C 0.000000 7 H 2.115765 0.000000 8 H 3.401019 2.526289 0.000000 9 H 3.936256 4.308119 2.451114 0.000000 10 H 2.897775 4.191239 3.930752 2.757079 0.000000 11 H 2.164770 4.254305 4.955635 4.364436 2.429283 12 H 1.087992 2.449889 4.307601 5.023335 3.735511 13 H 3.459046 4.955238 4.255876 2.488833 1.757282 14 H 2.136143 3.932016 4.194645 3.734604 3.067129 15 C 5.540675 3.590137 3.089474 5.422824 6.663640 16 C 5.209838 3.104500 3.605999 6.016266 6.767190 17 C 4.758605 3.056275 3.047158 5.373049 6.579213 18 H 5.681307 4.066003 4.046094 6.277098 7.603086 19 H 3.977382 2.656244 2.655804 4.749807 5.889366 20 O 5.249836 3.545596 2.591917 4.883511 6.468333 21 O 4.625697 2.632758 3.568892 5.971730 6.654239 22 H 6.236437 4.379904 3.496871 5.578963 6.952870 23 H 5.612441 3.524175 4.409354 6.729324 7.159767 11 12 13 14 15 11 H 0.000000 12 H 2.489298 0.000000 13 H 2.563421 4.364839 0.000000 14 H 1.757013 2.754516 2.430425 0.000000 15 C 7.533339 6.035933 7.296620 6.886868 0.000000 16 C 7.321755 5.477231 7.542313 6.818319 1.328165 17 C 6.781621 5.147586 6.833941 5.786778 2.236855 18 H 7.668808 5.996634 7.733678 6.553736 2.922086 19 H 5.897170 4.424598 5.974711 4.776437 3.041632 20 O 7.167295 5.838834 6.771301 6.230744 1.387585 21 O 6.777357 4.788644 7.225642 6.100015 2.233846 22 H 8.119348 6.807989 7.643761 7.547012 1.078736 23 H 7.707068 5.741411 8.126859 7.417519 2.199687 16 17 18 19 20 16 C 0.000000 17 C 2.236599 0.000000 18 H 2.922392 1.102208 0.000000 19 H 3.041096 1.096980 1.800937 0.000000 20 O 2.233936 1.429768 2.078645 2.077246 0.000000 21 O 1.387295 1.429254 2.078781 2.076799 2.307906 22 H 2.199749 3.248844 3.861552 3.999052 2.114326 23 H 1.078781 3.248548 3.861690 3.998639 3.294913 21 22 23 21 O 0.000000 22 H 3.294779 0.000000 23 H 2.114159 2.767006 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 0.995003 -0.686746 -0.294238 2 6 0 1.008724 0.763513 -0.066119 3 6 0 2.172719 1.432880 0.004765 4 6 0 3.483862 0.706915 -0.201093 5 6 0 3.404823 -0.749304 0.286790 6 6 0 2.118143 -1.412461 -0.152086 7 1 0 0.054955 -1.169126 -0.552717 8 1 0 0.061070 1.290105 0.025456 9 1 0 2.182586 2.512460 0.139385 10 1 0 3.725475 0.719893 -1.277542 11 1 0 4.278689 -1.310296 -0.063580 12 1 0 2.098968 -2.492409 -0.282739 13 1 0 4.307538 1.226884 0.301129 14 1 0 3.450735 -0.770434 1.389052 15 6 0 -2.911193 0.848664 -0.692614 16 6 0 -2.933752 -0.447324 -0.982318 17 6 0 -2.308459 -0.256205 1.156573 18 1 0 -3.070465 -0.416200 1.936708 19 1 0 -1.304883 -0.370172 1.584606 20 8 0 -2.454863 1.053345 0.601704 21 8 0 -2.495810 -1.198673 0.098546 22 1 0 -3.154919 1.721177 -1.278268 23 1 0 -3.203582 -0.978846 -1.881454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4224536 0.4833986 0.4438708 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 576.5409804477 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= 1.41D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004436 -0.000865 -0.000140 Ang= -0.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.531645071 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0094 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 0.000583701 -0.000790632 -0.000097994 2 6 0.000689291 0.001049247 -0.000273488 3 6 -0.000522748 -0.000345702 -0.000550661 4 6 -0.000363478 0.000276063 0.000457714 5 6 -0.000240985 -0.000266451 -0.000476140 6 6 -0.000617357 0.000356626 0.000384487 7 1 0.000081787 0.000574929 0.000252559 8 1 0.000223100 -0.000834526 0.000381127 9 1 0.000476950 -0.000011476 -0.000003437 10 1 0.000202003 0.000090581 -0.000298152 11 1 0.000055600 -0.000325151 -0.000248758 12 1 0.000463795 -0.000007092 0.000072299 13 1 0.000032270 0.000313765 0.000266984 14 1 0.000138522 -0.000062691 0.000319822 15 6 -0.001408147 -0.000774342 -0.001658747 16 6 -0.001571136 0.001482772 -0.001096747 17 6 -0.000159904 -0.000879437 0.004480329 18 1 -0.000871652 0.000264815 -0.001303037 19 1 -0.000728323 0.000289966 -0.001574010 20 8 0.001423409 0.002210618 -0.000163228 21 8 0.001490654 -0.002110611 -0.001149953 22 1 0.000325295 0.000539987 0.001303598 23 1 0.000297353 -0.001041258 0.000975433 ------------------------------------------------------------------- Cartesian Forces: Max 0.004480329 RMS 0.000962732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001480472 RMS 0.000378229 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -4.90D-04 DEPred=-2.39D-04 R= 2.05D+00 TightC=F SS= 1.41D+00 RLast= 3.90D-01 DXNew= 1.6114D+00 1.1709D+00 Trust test= 2.05D+00 RLast= 3.90D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00219 0.00592 0.00699 0.00970 0.01129 Eigenvalues --- 0.01247 0.01536 0.01628 0.01781 0.01858 Eigenvalues --- 0.02129 0.02160 0.02459 0.02666 0.02715 Eigenvalues --- 0.03417 0.03816 0.03912 0.04122 0.05191 Eigenvalues --- 0.05484 0.05983 0.06013 0.07124 0.07626 Eigenvalues --- 0.09116 0.09254 0.09441 0.11741 0.11930 Eigenvalues --- 0.13875 0.15949 0.15991 0.16032 0.16080 Eigenvalues --- 0.16638 0.17033 0.20273 0.20465 0.21222 Eigenvalues --- 0.27014 0.27267 0.27932 0.29913 0.30463 Eigenvalues --- 0.30993 0.31606 0.31915 0.32402 0.32559 Eigenvalues --- 0.32894 0.33294 0.34151 0.35126 0.35177 Eigenvalues --- 0.35344 0.37425 0.38061 0.40258 0.44389 Eigenvalues --- 0.53620 0.54949 0.56391 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.19381902D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.07677 -1.04781 -0.41632 0.38736 Iteration 1 RMS(Cart)= 0.05228780 RMS(Int)= 0.00096174 Iteration 2 RMS(Cart)= 0.00101621 RMS(Int)= 0.00040486 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00040486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77441 0.00036 -0.00346 0.00090 -0.00308 2.77132 R2 2.54118 -0.00018 0.00192 -0.00070 0.00119 2.54237 R3 2.05554 0.00022 -0.00002 0.00032 0.00019 2.05574 R4 2.54093 -0.00018 0.00203 -0.00076 0.00122 2.54216 R5 2.05601 0.00010 -0.00005 0.00002 -0.00040 2.05561 R6 2.85874 -0.00031 -0.00151 0.00124 -0.00025 2.85849 R7 2.05600 -0.00001 -0.00033 -0.00014 -0.00047 2.05553 R8 2.90603 0.00031 -0.00584 0.00263 -0.00314 2.90290 R9 2.08495 0.00034 0.00353 -0.00117 0.00236 2.08731 R10 2.07098 0.00030 0.00095 -0.00042 0.00053 2.07152 R11 2.85839 -0.00026 -0.00144 0.00137 -0.00004 2.85835 R12 2.07105 0.00029 0.00102 -0.00049 0.00053 2.07158 R13 2.08516 0.00032 0.00341 -0.00114 0.00228 2.08744 R14 2.05601 -0.00001 -0.00031 -0.00015 -0.00046 2.05555 R15 5.01957 0.00006 0.06774 0.03330 0.10166 5.12123 R16 4.97519 0.00031 0.07842 0.03156 0.10987 5.08506 R17 5.01874 0.00016 0.08787 0.04437 0.13254 5.15128 R18 4.89801 0.00033 0.08465 0.03637 0.12105 5.01906 R19 2.50987 0.00069 0.00249 0.00000 0.00343 2.51330 R20 2.62216 0.00095 0.00242 0.00038 0.00322 2.62537 R21 2.03851 -0.00035 -0.00154 0.00021 -0.00133 2.03718 R22 2.62161 0.00097 0.00245 0.00055 0.00325 2.62486 R23 2.03860 -0.00037 -0.00155 0.00016 -0.00139 2.03721 R24 2.08287 -0.00035 0.00151 0.00008 0.00159 2.08446 R25 2.07299 -0.00068 -0.00178 -0.00320 -0.00551 2.06749 R26 2.70187 0.00110 0.00422 -0.00163 0.00168 2.70355 R27 2.70090 0.00115 0.00447 -0.00177 0.00173 2.70263 A1 2.10466 -0.00008 -0.00281 0.00062 -0.00215 2.10250 A2 2.07494 -0.00015 0.00426 -0.00093 0.00286 2.07781 A3 2.10319 0.00023 -0.00123 0.00037 -0.00048 2.10271 A4 2.10369 -0.00001 -0.00284 0.00077 -0.00189 2.10181 A5 2.07492 -0.00029 0.00520 -0.00195 0.00254 2.07746 A6 2.10439 0.00030 -0.00236 0.00125 -0.00058 2.10381 A7 2.09928 0.00008 -0.00420 0.00119 -0.00317 2.09611 A8 2.10406 0.00045 0.00373 -0.00101 0.00277 2.10683 A9 2.07734 -0.00053 0.00105 0.00015 0.00125 2.07859 A10 1.94627 0.00001 -0.00912 0.00210 -0.00699 1.93927 A11 1.89328 -0.00007 0.00026 0.00061 0.00075 1.89403 A12 1.94052 -0.00009 0.00604 -0.00408 0.00199 1.94252 A13 1.90914 0.00001 -0.00591 0.00155 -0.00439 1.90475 A14 1.92040 0.00014 0.00538 0.00002 0.00538 1.92579 A15 1.85140 0.00000 0.00374 -0.00022 0.00354 1.85495 A16 1.94640 0.00003 -0.00965 0.00231 -0.00730 1.93910 A17 1.92017 0.00015 0.00521 0.00023 0.00543 1.92560 A18 1.91020 -0.00002 -0.00552 0.00105 -0.00450 1.90570 A19 1.94023 -0.00011 0.00580 -0.00399 0.00185 1.94208 A20 1.89320 -0.00005 0.00100 0.00041 0.00129 1.89448 A21 1.85082 0.00000 0.00360 -0.00007 0.00356 1.85438 A22 2.09964 0.00009 -0.00421 0.00107 -0.00329 2.09635 A23 2.10397 0.00044 0.00362 -0.00098 0.00269 2.10666 A24 2.07718 -0.00052 0.00111 0.00026 0.00142 2.07860 A25 1.68890 0.00036 0.01532 0.00947 0.02455 1.71345 A26 2.47107 0.00042 0.00005 0.00226 0.00248 2.47355 A27 0.80701 0.00000 -0.01225 -0.00738 -0.01937 0.78764 A28 1.76687 0.00047 0.01957 0.01004 0.02896 1.79584 A29 2.53217 0.00053 -0.00063 0.00151 0.00075 2.53292 A30 0.81362 -0.00002 -0.01488 -0.00876 -0.02310 0.79052 A31 1.93155 0.00008 -0.00099 -0.00010 -0.00183 1.92972 A32 2.30094 0.00138 0.00957 0.00107 0.01096 2.31190 A33 2.05038 -0.00147 -0.00877 -0.00107 -0.00952 2.04086 A34 1.93175 0.00010 -0.00132 0.00044 -0.00177 1.92998 A35 2.30073 0.00138 0.00984 0.00081 0.01103 2.31175 A36 2.05047 -0.00148 -0.00868 -0.00137 -0.00966 2.04081 A37 1.91901 0.00074 0.01233 0.00345 0.01587 1.93489 A38 1.91436 -0.00013 -0.00290 0.00039 -0.00231 1.91205 A39 1.91517 -0.00014 -0.00290 -0.00011 -0.00290 1.91228 A40 1.91799 -0.00024 -0.00088 -0.00289 -0.00352 1.91447 A41 1.91799 -0.00024 -0.00100 -0.00333 -0.00402 1.91397 A42 1.87891 -0.00001 -0.00528 0.00245 -0.00370 1.87521 A43 0.99124 -0.00009 -0.01312 -0.00908 -0.02208 0.96916 A44 1.75751 0.00048 0.01000 0.00400 0.01364 1.77115 A45 1.74824 0.00046 0.00725 0.00302 0.00988 1.75813 A46 1.69645 0.00042 0.04627 0.02902 0.07565 1.77209 A47 1.64141 -0.00011 0.00742 0.00608 0.01339 1.65480 A48 1.83441 -0.00012 -0.00069 -0.00485 -0.00805 1.82636 A49 1.67804 0.00047 0.05087 0.03123 0.08230 1.76034 A50 1.61953 -0.00013 0.00364 0.00412 0.00783 1.62736 A51 1.83485 -0.00016 -0.00054 -0.00524 -0.00818 1.82668 D1 0.24985 0.00000 0.01796 0.00051 0.01844 0.26829 D2 -2.91202 0.00007 0.01862 0.00447 0.02306 -2.88897 D3 -2.92169 0.00001 0.02613 0.00307 0.02922 -2.89247 D4 0.19962 0.00008 0.02679 0.00703 0.03384 0.23345 D5 0.03260 -0.00002 0.00060 -0.00355 -0.00292 0.02968 D6 3.09913 0.00003 0.00947 0.00200 0.01140 3.11053 D7 -3.07855 -0.00002 -0.00790 -0.00613 -0.01391 -3.09246 D8 -0.01203 0.00003 0.00097 -0.00058 0.00041 -0.01161 D9 -0.99385 0.00007 -0.00844 -0.00436 -0.01286 -1.00671 D10 -0.75358 -0.00009 0.00381 -0.00563 -0.00190 -0.75548 D11 2.11782 0.00008 -0.00028 -0.00180 -0.00211 2.11571 D12 2.35809 -0.00008 0.01197 -0.00307 0.00885 2.36694 D13 0.03969 -0.00001 -0.00252 -0.00354 -0.00602 0.03367 D14 3.10448 0.00004 0.00702 0.00161 0.00856 3.11305 D15 -3.08128 -0.00008 -0.00334 -0.00753 -0.01074 -3.09202 D16 -0.01648 -0.00002 0.00621 -0.00238 0.00384 -0.01264 D17 0.75539 -0.00023 -0.03026 -0.00786 -0.03825 0.71714 D18 0.40401 -0.00009 -0.04694 -0.00624 -0.05307 0.35093 D19 -2.40650 -0.00016 -0.02959 -0.00391 -0.03364 -2.44014 D20 -2.75788 -0.00003 -0.04626 -0.00229 -0.04847 -2.80634 D21 -0.55203 0.00014 -0.02868 0.00934 -0.01934 -0.57137 D22 1.55150 0.00012 -0.04155 0.01297 -0.02859 1.52291 D23 -2.70234 0.00002 -0.03345 0.01077 -0.02270 -2.72504 D24 2.66519 0.00004 -0.03807 0.00432 -0.03376 2.63143 D25 -1.51446 0.00002 -0.05094 0.00795 -0.04301 -1.55747 D26 0.51488 -0.00008 -0.04284 0.00575 -0.03712 0.47776 D27 0.76905 -0.00016 0.04365 -0.01167 0.03197 0.80102 D28 2.93034 -0.00017 0.04810 -0.01500 0.03309 2.96343 D29 -1.32582 -0.00010 0.05226 -0.01434 0.03788 -1.28793 D30 -1.32515 -0.00009 0.05308 -0.01478 0.03826 -1.28688 D31 0.83614 -0.00011 0.05753 -0.01811 0.03939 0.87553 D32 2.86317 -0.00003 0.06169 -0.01745 0.04418 2.90735 D33 2.93078 -0.00017 0.04890 -0.01543 0.03346 2.96424 D34 -1.19112 -0.00019 0.05335 -0.01876 0.03459 -1.15654 D35 0.83591 -0.00011 0.05751 -0.01810 0.03938 0.87529 D36 -0.54526 0.00015 -0.03151 0.00929 -0.02221 -0.56748 D37 2.67025 0.00006 -0.04024 0.00387 -0.03637 2.63388 D38 -2.69516 0.00001 -0.03551 0.01022 -0.02531 -2.72047 D39 0.52035 -0.00008 -0.04424 0.00480 -0.03946 0.48089 D40 1.55959 0.00010 -0.04373 0.01230 -0.03145 1.52815 D41 -1.50808 0.00001 -0.05246 0.00688 -0.04560 -1.55367 D42 0.89815 -0.00006 -0.01383 -0.00277 -0.01579 0.88235 D43 2.56011 0.00018 -0.01313 -0.00289 -0.01575 2.54437 D44 -2.03725 -0.00031 -0.00078 -0.00297 -0.00296 -2.04020 D45 -0.37528 -0.00007 -0.00008 -0.00308 -0.00291 -0.37819 D46 1.78928 -0.00008 -0.01851 -0.00068 -0.01979 1.76948 D47 -0.05291 0.00005 -0.02207 0.00157 -0.02075 -0.07366 D48 2.12261 -0.00033 0.00243 -0.00041 0.00147 2.12408 D49 0.28042 -0.00019 -0.00113 0.00184 0.00052 0.28094 D50 -0.83221 0.00003 0.02434 0.00538 0.02932 -0.80289 D51 -2.51124 -0.00025 0.01838 0.00350 0.02172 -2.48952 D52 2.03487 0.00034 0.00725 0.00491 0.01162 2.04648 D53 0.35584 0.00007 0.00128 0.00303 0.00402 0.35986 D54 -1.63032 0.00004 0.02419 -0.00013 0.02443 -1.60589 D55 0.21618 -0.00006 0.02912 -0.00096 0.02845 0.24463 D56 -2.11341 0.00027 -0.00502 -0.00111 -0.00585 -2.11926 D57 -0.26691 0.00018 -0.00009 -0.00194 -0.00184 -0.26874 D58 0.00133 -0.00003 -0.00002 -0.00119 -0.00123 0.00010 D59 -3.11545 0.00024 0.00978 0.00489 0.01489 -3.10057 D60 3.11467 -0.00026 -0.00980 -0.00556 -0.01561 3.09906 D61 -0.00211 0.00001 -0.00001 0.00051 0.00050 -0.00161 D62 1.58468 -0.00038 -0.01545 -0.01046 -0.02593 1.55876 D63 -0.09407 -0.00036 -0.03619 -0.02434 -0.06027 -0.15434 D64 -1.53319 -0.00023 -0.00726 -0.00683 -0.01438 -1.54756 D65 3.07125 -0.00022 -0.02800 -0.02071 -0.04872 3.02253 D66 -1.55870 0.00044 0.01836 0.01384 0.03223 -1.52647 D67 0.09205 0.00041 0.03624 0.02620 0.06219 0.15425 D68 1.56206 0.00025 0.01018 0.00876 0.01921 1.58126 D69 -3.07038 0.00022 0.02806 0.02113 0.04917 -3.02121 D70 2.65501 -0.00002 0.00510 0.00391 0.00899 2.66400 D71 -2.61876 -0.00001 -0.00660 -0.00466 -0.01120 -2.62996 D72 -1.51935 0.00014 0.00881 0.00474 0.01403 -1.50532 D73 -0.50993 0.00015 -0.00289 -0.00382 -0.00616 -0.51609 D74 0.54517 -0.00016 0.00149 0.00397 0.00501 0.55018 D75 1.55459 -0.00015 -0.01021 -0.00460 -0.01519 1.53940 D76 2.62776 0.00046 0.01543 0.00731 0.02271 2.65047 D77 -1.93485 0.00085 0.06561 0.03872 0.10437 -1.83048 D78 0.51613 -0.00022 0.00260 0.00462 0.00675 0.52289 D79 2.23670 0.00017 0.05278 0.03603 0.08842 2.32512 D80 -1.57237 0.00021 0.00727 0.00884 0.01577 -1.55660 D81 0.14820 0.00061 0.05745 0.04025 0.09744 0.24563 D82 -2.65282 -0.00042 -0.01184 -0.00586 -0.01776 -2.67058 D83 1.93505 -0.00086 -0.06564 -0.03903 -0.10469 1.83036 D84 -0.54067 0.00025 0.00092 -0.00377 -0.00250 -0.54317 D85 -2.23599 -0.00019 -0.05289 -0.03695 -0.08943 -2.32542 D86 1.54784 -0.00018 -0.00367 -0.00771 -0.01119 1.53665 D87 -0.14748 -0.00062 -0.05748 -0.04088 -0.09812 -0.24560 Item Value Threshold Converged? Maximum Force 0.001480 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.254628 0.001800 NO RMS Displacement 0.052242 0.001200 NO Predicted change in Energy=-2.819195D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048276 -0.686846 -0.276387 2 6 0 1.063161 0.763772 -0.061506 3 6 0 2.229464 1.431254 0.001006 4 6 0 3.536315 0.694861 -0.193852 5 6 0 3.447049 -0.741967 0.342157 6 6 0 2.168429 -1.412815 -0.108369 7 1 0 0.114496 -1.169864 -0.555963 8 1 0 0.117556 1.293318 0.031689 9 1 0 2.245331 2.510744 0.133767 10 1 0 3.764367 0.664756 -1.274191 11 1 0 4.327843 -1.318175 0.035713 12 1 0 2.155183 -2.492653 -0.238657 13 1 0 4.368254 1.227717 0.281115 14 1 0 3.461562 -0.719071 1.446449 15 6 0 -3.000541 0.855600 -0.707027 16 6 0 -3.021906 -0.438898 -1.011433 17 6 0 -2.359612 -0.266677 1.112721 18 1 0 -3.160370 -0.427714 1.854049 19 1 0 -1.373868 -0.391244 1.570732 20 8 0 -2.473168 1.049497 0.563564 21 8 0 -2.510491 -1.195144 0.035426 22 1 0 -3.275138 1.738284 -1.261658 23 1 0 -3.321119 -0.972901 -1.898842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466522 0.000000 3 C 2.441004 1.345252 0.000000 4 C 2.847150 2.477651 1.512648 0.000000 5 C 2.477851 2.848352 2.514316 1.536147 0.000000 6 C 1.345364 2.441586 2.846826 2.514104 1.512574 7 H 1.087849 2.209842 3.398400 3.913716 3.477876 8 H 2.209570 1.087784 2.116630 3.478065 3.914625 9 H 3.438858 2.118388 1.087738 2.251978 3.473856 10 H 3.193679 2.962587 2.137657 1.104557 2.166135 11 H 3.354331 3.873254 3.458867 2.175208 1.096231 12 H 2.118397 3.439214 3.931921 3.474159 2.251925 13 H 3.872804 3.355037 2.166636 1.096199 2.175316 14 H 2.965325 3.197668 2.869019 2.166883 1.104625 15 C 4.354022 4.115678 5.309015 6.558938 6.724910 16 C 4.143447 4.363090 5.665633 6.705529 6.615998 17 C 3.704034 3.762448 5.017818 6.115035 5.876817 18 H 4.724258 4.788236 5.994985 7.092226 6.785466 19 H 3.060395 3.152361 4.332383 5.329473 4.987348 20 O 4.015093 3.602496 4.751522 6.067399 6.189291 21 O 3.608381 4.076486 5.419070 6.339444 5.982619 22 H 5.054100 4.605528 5.655903 6.973152 7.342456 23 H 4.669668 5.061003 6.340218 7.260360 7.133267 6 7 8 9 10 6 C 0.000000 7 H 2.116130 0.000000 8 H 3.398360 2.532313 0.000000 9 H 3.931775 4.308486 2.453563 0.000000 10 H 2.867483 4.147679 3.924238 2.774435 0.000000 11 H 2.166283 4.257272 4.954435 4.359713 2.442410 12 H 1.087750 2.452520 4.307967 5.018048 3.692023 13 H 3.458806 4.954145 4.258515 2.484889 1.760847 14 H 2.137974 3.926285 4.151341 3.692433 3.067336 15 C 5.676473 3.718707 3.234166 5.564674 6.791324 16 C 5.357576 3.252504 3.734287 6.144563 6.880451 17 C 4.827820 3.117926 3.120669 5.466069 6.638376 18 H 5.763471 4.133242 4.126469 6.388701 7.676677 19 H 4.051031 2.710039 2.725940 4.856439 5.967427 20 O 5.297064 3.588162 2.655973 4.958245 6.514002 21 O 4.686187 2.690899 3.619266 6.030017 6.674441 22 H 6.394680 4.521610 3.658021 5.746258 7.120903 23 H 5.790894 3.693991 4.548317 6.874055 7.299057 11 12 13 14 15 11 H 0.000000 12 H 2.484980 0.000000 13 H 2.558012 4.359931 0.000000 14 H 1.760553 2.773410 2.443374 0.000000 15 C 7.679985 6.165359 7.444060 6.991124 0.000000 16 C 7.475858 5.622930 7.685230 6.939384 1.329979 17 C 6.854754 5.211964 6.941827 5.848257 2.231989 18 H 7.757100 6.074413 7.867322 6.640859 2.869068 19 H 5.977039 4.488208 6.103779 4.848124 3.064126 20 O 7.220682 5.883197 6.849569 6.255265 1.389287 21 O 6.839440 4.850480 7.297106 6.154920 2.235382 22 H 8.296411 6.959580 7.814236 7.665219 1.078032 23 H 7.897362 5.920789 8.289837 7.567045 2.206039 16 17 18 19 20 16 C 0.000000 17 C 2.231664 0.000000 18 H 2.868847 1.103047 0.000000 19 H 3.063638 1.094067 1.809195 0.000000 20 O 2.235408 1.430657 2.078401 2.073302 0.000000 21 O 1.389017 1.430168 2.078144 2.072518 2.306238 22 H 2.206097 3.239712 3.796361 4.021462 2.109271 23 H 1.078046 3.239253 3.795690 4.020952 3.297356 21 22 23 21 O 0.000000 22 H 3.297289 0.000000 23 H 2.109006 2.785434 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.042644 -0.682250 -0.291552 2 6 0 1.059173 0.765693 -0.059447 3 6 0 2.225688 1.433386 -0.003474 4 6 0 3.530530 0.700519 -0.223467 5 6 0 3.448993 -0.742721 0.296301 6 6 0 2.165326 -1.409215 -0.146266 7 1 0 0.105791 -1.162683 -0.565239 8 1 0 0.114427 1.293263 0.051902 9 1 0 2.242438 2.511216 0.142048 10 1 0 3.745093 0.683591 -1.306851 11 1 0 4.326303 -1.314444 -0.028018 12 1 0 2.151227 -2.487421 -0.289353 13 1 0 4.367955 1.228350 0.247454 14 1 0 3.477281 -0.733081 1.400521 15 6 0 -3.012339 0.861752 -0.653052 16 6 0 -3.036578 -0.429014 -0.972710 17 6 0 -2.347930 -0.281750 1.144930 18 1 0 -3.139251 -0.452375 1.894204 19 1 0 -1.356453 -0.410957 1.589073 20 8 0 -2.469277 1.040827 0.613098 21 8 0 -2.511587 -1.197338 0.058517 22 1 0 -3.294474 1.750798 -1.193561 23 1 0 -3.346469 -0.952575 -1.862673 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4443124 0.4667485 0.4295464 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 573.2654237120 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= 1.44D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004164 -0.001269 -0.000128 Ang= -0.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.532151962 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0094 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 0.000921447 -0.001996431 -0.000654705 2 6 0.001043252 0.002190306 0.000319685 3 6 -0.000822917 -0.000568258 0.000084748 4 6 -0.000004118 0.000202577 -0.000683785 5 6 -0.000120244 -0.000211333 0.000638575 6 6 -0.000768569 0.000505731 -0.000125142 7 1 -0.000379954 0.000735462 0.000644406 8 1 -0.000331404 -0.000878068 -0.000016340 9 1 0.000233073 0.000137464 -0.000366564 10 1 0.000354404 0.000454831 0.000363008 11 1 -0.000167486 -0.000041674 -0.000269412 12 1 0.000163557 -0.000139886 0.000376652 13 1 -0.000205212 0.000049147 0.000243963 14 1 0.000368422 -0.000443836 -0.000287031 15 6 -0.000753559 -0.001591754 -0.000479390 16 6 -0.000761337 0.001687553 0.000288796 17 6 -0.000254342 -0.000301349 0.001395281 18 1 -0.000242234 0.000199357 -0.000735767 19 1 -0.000497923 0.000040137 -0.000302703 20 8 0.001186904 0.000442289 -0.000119480 21 8 0.001202367 -0.000454735 -0.000407615 22 1 -0.000081969 0.000265093 0.000120237 23 1 -0.000082158 -0.000282623 -0.000027417 ------------------------------------------------------------------- Cartesian Forces: Max 0.002190306 RMS 0.000671372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001113881 RMS 0.000238846 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -5.07D-04 DEPred=-2.82D-04 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 4.32D-01 DXNew= 1.9692D+00 1.2967D+00 Trust test= 1.80D+00 RLast= 4.32D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00577 0.00699 0.00703 0.01121 Eigenvalues --- 0.01256 0.01537 0.01629 0.01786 0.01858 Eigenvalues --- 0.02129 0.02146 0.02464 0.02495 0.02725 Eigenvalues --- 0.03411 0.03794 0.03850 0.04165 0.05102 Eigenvalues --- 0.05506 0.06017 0.06051 0.07004 0.07443 Eigenvalues --- 0.09061 0.09186 0.09379 0.11507 0.11853 Eigenvalues --- 0.13896 0.15054 0.15966 0.15979 0.16056 Eigenvalues --- 0.16482 0.16982 0.20165 0.20395 0.21235 Eigenvalues --- 0.26464 0.27040 0.27751 0.30049 0.30423 Eigenvalues --- 0.30945 0.31599 0.31936 0.32402 0.32639 Eigenvalues --- 0.32894 0.33290 0.34114 0.35131 0.35177 Eigenvalues --- 0.35362 0.37425 0.38152 0.40281 0.43937 Eigenvalues --- 0.53580 0.54970 0.57350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.25636460D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.69836 -2.76781 0.28504 1.55107 -0.76667 Iteration 1 RMS(Cart)= 0.05601453 RMS(Int)= 0.00115271 Iteration 2 RMS(Cart)= 0.00140516 RMS(Int)= 0.00037224 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00037224 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77132 0.00111 -0.00096 0.00288 0.00157 2.77289 R2 2.54237 -0.00054 -0.00098 -0.00049 -0.00148 2.54089 R3 2.05574 0.00005 0.00031 0.00016 0.00027 2.05600 R4 2.54216 -0.00060 -0.00115 -0.00058 -0.00177 2.54039 R5 2.05561 0.00009 -0.00067 0.00021 -0.00055 2.05506 R6 2.85849 0.00004 0.00260 -0.00161 0.00101 2.85950 R7 2.05553 0.00010 -0.00049 0.00063 0.00014 2.05567 R8 2.90290 0.00064 0.00214 0.00150 0.00367 2.90656 R9 2.08731 -0.00029 -0.00119 0.00054 -0.00065 2.08666 R10 2.07152 -0.00003 -0.00103 0.00123 0.00020 2.07171 R11 2.85835 0.00004 0.00289 -0.00173 0.00121 2.85956 R12 2.07158 -0.00004 -0.00112 0.00125 0.00013 2.07171 R13 2.08744 -0.00029 -0.00122 0.00056 -0.00067 2.08677 R14 2.05555 0.00009 -0.00047 0.00061 0.00013 2.05568 R15 5.12123 -0.00005 0.08091 0.02671 0.10800 5.22923 R16 5.08506 0.00000 0.07759 0.02219 0.09955 5.18461 R17 5.15128 0.00009 0.10874 0.02516 0.13436 5.28564 R18 5.01906 0.00003 0.08962 0.02024 0.10972 5.12878 R19 2.51330 -0.00104 0.00053 -0.00072 0.00054 2.51383 R20 2.62537 0.00048 0.00383 0.00051 0.00465 2.63003 R21 2.03718 0.00018 0.00026 -0.00011 0.00015 2.03734 R22 2.62486 0.00050 0.00378 0.00067 0.00464 2.62950 R23 2.03721 0.00019 0.00020 -0.00001 0.00019 2.03740 R24 2.08446 -0.00035 -0.00011 0.00060 0.00049 2.08495 R25 2.06749 -0.00035 -0.00868 0.00199 -0.00690 2.06058 R26 2.70355 0.00002 -0.00209 0.00019 -0.00263 2.70093 R27 2.70263 0.00009 -0.00210 0.00060 -0.00216 2.70046 A1 2.10250 0.00000 0.00042 0.00001 0.00070 2.10321 A2 2.07781 -0.00034 -0.00248 -0.00100 -0.00366 2.07415 A3 2.10271 0.00034 0.00224 0.00094 0.00305 2.10576 A4 2.10181 0.00002 0.00085 0.00032 0.00128 2.10309 A5 2.07746 -0.00044 -0.00447 -0.00171 -0.00607 2.07139 A6 2.10381 0.00042 0.00379 0.00133 0.00485 2.10866 A7 2.09611 0.00005 0.00129 0.00152 0.00309 2.09920 A8 2.10683 0.00024 -0.00076 0.00217 0.00122 2.10805 A9 2.07859 -0.00030 0.00035 -0.00422 -0.00407 2.07452 A10 1.93927 -0.00001 0.00160 0.00226 0.00432 1.94359 A11 1.89403 -0.00009 0.00237 -0.00050 0.00196 1.89600 A12 1.94252 -0.00005 -0.00589 0.00006 -0.00606 1.93646 A13 1.90475 0.00022 0.00020 0.00265 0.00283 1.90758 A14 1.92579 0.00004 0.00107 -0.00240 -0.00149 1.92430 A15 1.85495 -0.00011 0.00050 -0.00215 -0.00163 1.85332 A16 1.93910 0.00003 0.00180 0.00237 0.00459 1.94369 A17 1.92560 0.00005 0.00162 -0.00250 -0.00107 1.92454 A18 1.90570 0.00018 -0.00079 0.00272 0.00194 1.90764 A19 1.94208 -0.00006 -0.00564 0.00002 -0.00582 1.93626 A20 1.89448 -0.00010 0.00207 -0.00056 0.00160 1.89609 A21 1.85438 -0.00009 0.00075 -0.00215 -0.00136 1.85302 A22 2.09635 0.00003 0.00105 0.00165 0.00302 2.09937 A23 2.10666 0.00026 -0.00067 0.00224 0.00135 2.10801 A24 2.07860 -0.00029 0.00056 -0.00442 -0.00408 2.07452 A25 1.71345 0.00043 0.02117 0.00759 0.02875 1.74221 A26 2.47355 0.00043 0.00465 0.00405 0.00867 2.48223 A27 0.78764 -0.00003 -0.01638 -0.00250 -0.01882 0.76882 A28 1.79584 0.00045 0.02347 0.00291 0.02676 1.82260 A29 2.53292 0.00044 0.00278 0.00152 0.00489 2.53780 A30 0.79052 -0.00006 -0.01954 -0.00252 -0.02203 0.76849 A31 1.92972 0.00013 -0.00219 -0.00093 -0.00385 1.92587 A32 2.31190 0.00015 0.00707 -0.00066 0.00679 2.31869 A33 2.04086 -0.00029 -0.00531 0.00152 -0.00346 2.03740 A34 1.92998 0.00011 -0.00190 -0.00144 -0.00416 1.92582 A35 2.31175 0.00016 0.00695 -0.00052 0.00684 2.31860 A36 2.04081 -0.00027 -0.00555 0.00192 -0.00324 2.03757 A37 1.93489 0.00019 0.01335 0.00463 0.01811 1.95300 A38 1.91205 -0.00006 0.00082 -0.00416 -0.00323 1.90882 A39 1.91228 -0.00004 0.00052 -0.00335 -0.00266 1.90962 A40 1.91447 0.00001 -0.00598 0.00308 -0.00283 1.91165 A41 1.91397 0.00001 -0.00666 0.00373 -0.00286 1.91111 A42 1.87521 -0.00012 -0.00220 -0.00422 -0.00753 1.86768 A43 0.96916 -0.00005 -0.02130 -0.00621 -0.02733 0.94183 A44 1.77115 0.00011 0.01072 -0.00292 0.00771 1.77887 A45 1.75813 0.00008 0.00789 -0.00313 0.00461 1.76273 A46 1.77209 0.00038 0.06762 0.02119 0.08937 1.86146 A47 1.65480 0.00001 0.01441 0.00043 0.01506 1.66986 A48 1.82636 -0.00011 -0.01150 -0.00025 -0.01388 1.81247 A49 1.76034 0.00041 0.07267 0.02175 0.09503 1.85537 A50 1.62736 -0.00004 0.00965 0.00041 0.01026 1.63763 A51 1.82668 -0.00013 -0.01178 -0.00007 -0.01388 1.81280 D1 0.26829 -0.00005 0.00399 -0.00806 -0.00406 0.26423 D2 -2.88897 -0.00002 0.01418 -0.01179 0.00214 -2.88683 D3 -2.89247 -0.00010 0.01372 -0.01104 0.00263 -2.88984 D4 0.23345 -0.00007 0.02391 -0.01478 0.00884 0.24229 D5 0.02968 0.00004 -0.00631 0.00309 -0.00317 0.02652 D6 3.11053 -0.00002 0.00953 -0.00718 0.00249 3.11303 D7 -3.09246 0.00010 -0.01592 0.00613 -0.00991 -3.10237 D8 -0.01161 0.00004 -0.00008 -0.00413 -0.00425 -0.01586 D9 -1.00671 0.00007 -0.01370 0.00742 -0.00669 -1.01340 D10 -0.75548 0.00000 -0.01390 0.01261 -0.00158 -0.75706 D11 2.11571 0.00002 -0.00404 0.00443 -0.00001 2.11570 D12 2.36694 -0.00005 -0.00423 0.00962 0.00510 2.37204 D13 0.03367 0.00007 -0.00676 0.00327 -0.00355 0.03012 D14 3.11305 0.00000 0.00776 -0.00691 0.00089 3.11394 D15 -3.09202 0.00004 -0.01699 0.00709 -0.00979 -3.10181 D16 -0.01264 -0.00002 -0.00247 -0.00309 -0.00535 -0.01799 D17 0.71714 -0.00007 -0.02481 0.01033 -0.01402 0.70312 D18 0.35093 -0.00003 -0.02570 0.01409 -0.01167 0.33926 D19 -2.44014 -0.00004 -0.01466 0.00657 -0.00783 -2.44796 D20 -2.80634 0.00000 -0.01555 0.01034 -0.00548 -2.81183 D21 -0.57137 0.00011 0.01158 0.00578 0.01733 -0.55404 D22 1.52291 0.00031 0.01466 0.01010 0.02476 1.54767 D23 -2.72504 0.00010 0.01338 0.00721 0.02051 -2.70453 D24 2.63143 0.00015 -0.00287 0.01557 0.01280 2.64423 D25 -1.55747 0.00036 0.00021 0.01990 0.02022 -1.53725 D26 0.47776 0.00014 -0.00106 0.01701 0.01598 0.49374 D27 0.80102 -0.00013 -0.01344 -0.00984 -0.02330 0.77772 D28 2.96343 -0.00015 -0.01838 -0.00993 -0.02830 2.93513 D29 -1.28793 -0.00013 -0.01705 -0.01237 -0.02942 -1.31736 D30 -1.28688 -0.00015 -0.01797 -0.01232 -0.03027 -1.31715 D31 0.87553 -0.00017 -0.02292 -0.01241 -0.03527 0.84026 D32 2.90735 -0.00016 -0.02158 -0.01485 -0.03639 2.87096 D33 2.96424 -0.00017 -0.01925 -0.00990 -0.02910 2.93514 D34 -1.15654 -0.00019 -0.02420 -0.00998 -0.03410 -1.19064 D35 0.87529 -0.00017 -0.02286 -0.01242 -0.03522 0.84006 D36 -0.56748 0.00013 0.01110 0.00594 0.01692 -0.55055 D37 2.63388 0.00016 -0.00462 0.01581 0.01119 2.64507 D38 -2.72047 0.00009 0.01186 0.00744 0.01919 -2.70128 D39 0.48089 0.00013 -0.00387 0.01731 0.01345 0.49434 D40 1.52815 0.00030 0.01283 0.01038 0.02319 1.55134 D41 -1.55367 0.00034 -0.00289 0.02025 0.01745 -1.53622 D42 0.88235 0.00017 -0.00575 -0.00150 -0.00678 0.87557 D43 2.54437 0.00019 -0.00645 -0.00423 -0.01038 2.53398 D44 -2.04020 -0.00001 -0.00348 0.00242 -0.00052 -2.04073 D45 -0.37819 0.00001 -0.00418 -0.00032 -0.00412 -0.38231 D46 1.76948 -0.00005 -0.00468 -0.00492 -0.01009 1.75939 D47 -0.07366 0.00004 -0.00334 -0.00738 -0.01096 -0.08462 D48 2.12408 -0.00017 0.00020 0.00308 0.00284 2.12692 D49 0.28094 -0.00007 0.00154 0.00062 0.00197 0.28291 D50 -0.80289 -0.00015 0.01550 -0.00361 0.01155 -0.79134 D51 -2.48952 -0.00021 0.01012 -0.00146 0.00824 -2.48128 D52 2.04648 0.00006 0.00983 -0.00075 0.00879 2.05528 D53 0.35986 -0.00001 0.00445 0.00140 0.00548 0.36534 D54 -1.60589 0.00003 0.00564 -0.00889 -0.00288 -1.60877 D55 0.24463 -0.00003 0.00771 -0.00594 0.00199 0.24662 D56 -2.11926 0.00012 -0.00426 -0.00439 -0.00836 -2.12762 D57 -0.26874 0.00006 -0.00219 -0.00144 -0.00349 -0.27223 D58 0.00010 0.00000 -0.00129 0.00074 -0.00049 -0.00039 D59 -3.10057 0.00011 0.01295 0.00193 0.01447 -3.08610 D60 3.09906 -0.00009 -0.01343 -0.00123 -0.01414 3.08492 D61 -0.00161 0.00001 0.00081 -0.00004 0.00082 -0.00079 D62 1.55876 -0.00017 -0.02435 -0.00848 -0.03274 1.52602 D63 -0.15434 -0.00027 -0.05705 -0.01509 -0.07148 -0.22582 D64 -1.54756 -0.00010 -0.01509 -0.00681 -0.02182 -1.56938 D65 3.02253 -0.00019 -0.04778 -0.01342 -0.06056 2.96197 D66 -1.52647 0.00021 0.03045 0.00733 0.03778 -1.48869 D67 0.15425 0.00025 0.05906 0.01393 0.07223 0.22648 D68 1.58126 0.00013 0.01932 0.00630 0.02577 1.60703 D69 -3.02121 0.00018 0.04793 0.01290 0.06022 -2.96099 D70 2.66400 0.00003 0.00945 0.00360 0.01299 2.67699 D71 -2.62996 -0.00001 -0.01041 -0.00340 -0.01377 -2.64372 D72 -1.50532 0.00008 0.01518 0.00344 0.01888 -1.48643 D73 -0.51609 0.00004 -0.00467 -0.00357 -0.00788 -0.52397 D74 0.55018 -0.00006 0.00450 0.00233 0.00642 0.55659 D75 1.53940 -0.00009 -0.01536 -0.00468 -0.02034 1.51906 D76 2.65047 0.00015 0.01978 0.00953 0.02931 2.67978 D77 -1.83048 0.00054 0.09300 0.03174 0.12478 -1.70570 D78 0.52289 -0.00005 0.00646 0.00448 0.01072 0.53361 D79 2.32512 0.00034 0.07968 0.02669 0.10619 2.43132 D80 -1.55660 0.00000 0.01946 0.00076 0.02006 -1.53655 D81 0.24563 0.00039 0.09268 0.02297 0.11552 0.36116 D82 -2.67058 -0.00015 -0.01646 -0.00916 -0.02556 -2.69614 D83 1.83036 -0.00055 -0.09352 -0.03188 -0.12546 1.70490 D84 -0.54317 0.00007 -0.00377 -0.00318 -0.00663 -0.54980 D85 -2.32542 -0.00033 -0.08083 -0.02590 -0.10653 -2.43195 D86 1.53665 0.00002 -0.01633 0.00013 -0.01594 1.52071 D87 -0.24560 -0.00039 -0.09340 -0.02259 -0.11584 -0.36144 Item Value Threshold Converged? Maximum Force 0.001114 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.310334 0.001800 NO RMS Displacement 0.055859 0.001200 NO Predicted change in Energy=-1.286429D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098531 -0.685990 -0.275118 2 6 0 1.116326 0.767284 -0.073129 3 6 0 2.282543 1.432696 -0.007146 4 6 0 3.592508 0.695147 -0.179586 5 6 0 3.497789 -0.746063 0.349238 6 6 0 2.215008 -1.413630 -0.096453 7 1 0 0.164088 -1.164822 -0.560180 8 1 0 0.168756 1.293943 0.012785 9 1 0 2.300725 2.513269 0.116832 10 1 0 3.846500 0.673650 -1.253976 11 1 0 4.372200 -1.325649 0.030868 12 1 0 2.200700 -2.494409 -0.219193 13 1 0 4.411162 1.228728 0.317383 14 1 0 3.523337 -0.732194 1.453127 15 6 0 -3.113826 0.853738 -0.693517 16 6 0 -3.135670 -0.440440 -1.000483 17 6 0 -2.398960 -0.264553 1.087019 18 1 0 -3.232274 -0.417879 1.793677 19 1 0 -1.428926 -0.395262 1.567594 20 8 0 -2.483946 1.049787 0.531957 21 8 0 -2.521343 -1.185592 0.001284 22 1 0 -3.438813 1.737448 -1.218655 23 1 0 -3.485341 -0.983374 -1.863823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467352 0.000000 3 C 2.441828 1.344317 0.000000 4 C 2.852470 2.479519 1.513183 0.000000 5 C 2.479892 2.853065 2.520084 1.538087 0.000000 6 C 1.344583 2.442137 2.848528 2.520189 1.513213 7 H 1.087991 2.208395 3.397174 3.918979 3.480799 8 H 2.206242 1.087492 2.118430 3.481040 3.918837 9 H 3.440080 2.118337 1.087814 2.249919 3.479974 10 H 3.218402 2.976074 2.139322 1.104214 2.169672 11 H 3.349582 3.871938 3.460720 2.176195 1.096300 12 H 2.118556 3.440326 3.933677 3.480224 2.249948 13 H 3.871786 3.349832 2.162855 1.096304 2.176021 14 H 2.978027 3.220496 2.891145 2.169755 1.104272 15 C 4.504417 4.276276 5.470566 6.727866 6.881871 16 C 4.302895 4.516420 5.818280 6.872539 6.776277 17 C 3.776966 3.842898 5.098462 6.198628 5.962199 18 H 4.807044 4.878514 6.089400 7.190983 6.891144 19 H 3.141361 3.243731 4.426764 5.427377 5.087236 20 O 4.061827 3.661679 4.812138 6.128243 6.248169 21 O 3.664627 4.129394 5.471089 6.399145 6.045180 22 H 5.229799 4.796116 5.856153 7.183698 7.532765 23 H 4.860484 5.238962 6.523276 7.466594 7.329260 6 7 8 9 10 6 C 0.000000 7 H 2.117362 0.000000 8 H 3.395591 2.524646 0.000000 9 H 3.933621 4.307193 2.458225 0.000000 10 H 2.891083 4.173905 3.938940 2.766357 0.000000 11 H 2.162736 4.252459 4.952932 4.362991 2.434005 12 H 1.087820 2.455985 4.305139 5.019936 3.716992 13 H 3.460695 4.953467 4.253826 2.478752 1.759581 14 H 2.139457 3.940193 4.175288 3.716651 3.067448 15 C 5.821848 3.851893 3.386441 5.720845 6.985175 16 C 5.513087 3.406904 3.867043 6.287064 7.075036 17 C 4.899968 3.176942 3.189993 5.544781 6.735447 18 H 5.851239 4.199267 4.203441 6.482092 7.783872 19 H 4.133326 2.767189 2.797040 4.947177 6.077330 20 O 5.342612 3.620682 2.714034 5.020676 6.588291 21 O 4.742845 2.743577 3.658532 6.078426 6.751435 22 H 6.569195 4.673077 3.837667 5.943712 7.362655 23 H 5.983535 3.879528 4.696835 7.044719 7.541454 11 12 13 14 15 11 H 0.000000 12 H 2.478698 0.000000 13 H 2.570691 4.363004 0.000000 14 H 1.759425 2.766120 2.433796 0.000000 15 C 7.830392 6.299147 7.601840 7.153683 0.000000 16 C 7.629901 5.771139 7.840762 7.102654 1.330264 17 C 6.934695 5.275918 7.014270 5.952002 2.220792 18 H 7.858726 6.154740 7.956939 6.771488 2.795920 19 H 6.072908 4.557763 6.189265 4.965031 3.084073 20 O 7.273275 5.922116 6.900767 6.333361 1.391750 21 O 6.895029 4.905028 7.347685 6.233103 2.234425 22 H 8.482676 7.121210 8.015005 7.855512 1.078114 23 H 8.089991 6.108935 8.485624 7.758016 2.209666 16 17 18 19 20 16 C 0.000000 17 C 2.220663 0.000000 18 H 2.795921 1.103307 0.000000 19 H 3.083834 1.090414 1.817606 0.000000 20 O 2.234702 1.429268 2.075084 2.067312 0.000000 21 O 1.391470 1.429024 2.075446 2.066718 2.297810 22 H 2.209680 3.225745 3.709748 4.043671 2.109334 23 H 1.078148 3.225584 3.709600 4.043431 3.297923 21 22 23 21 O 0.000000 22 H 3.297600 0.000000 23 H 2.109220 2.796655 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091352 -0.681461 -0.291042 2 6 0 1.110538 0.769329 -0.072036 3 6 0 2.276770 1.435791 -0.017997 4 6 0 3.584642 0.702468 -0.221541 5 6 0 3.500997 -0.745095 0.291563 6 6 0 2.211743 -1.409374 -0.140141 7 1 0 0.152859 -1.158370 -0.565834 8 1 0 0.163829 1.293394 0.036304 9 1 0 2.295538 2.514837 0.118554 10 1 0 3.820294 0.694192 -1.300285 11 1 0 4.370667 -1.319430 -0.048567 12 1 0 2.196869 -2.488634 -0.275523 13 1 0 4.410903 1.231410 0.267740 14 1 0 3.545359 -0.744346 1.394943 15 6 0 -3.129702 0.856335 -0.619150 16 6 0 -3.154952 -0.434125 -0.941140 17 6 0 -2.382978 -0.281947 1.135453 18 1 0 -3.203895 -0.445033 1.854331 19 1 0 -1.404701 -0.416808 1.597827 20 8 0 -2.479280 1.038778 0.597663 21 8 0 -2.522569 -1.190173 0.041036 22 1 0 -3.464851 1.745716 -1.128076 23 1 0 -3.518537 -0.967293 -1.804819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4742802 0.4498599 0.4144220 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 569.8788529425 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= 1.42D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000320 -0.001625 -0.000294 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.532522304 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0094 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 0.000657541 -0.001209445 -0.000853701 2 6 0.000427252 0.000935962 0.000578943 3 6 -0.000183785 -0.000380402 0.000288161 4 6 -0.000276279 0.000059337 -0.000378875 5 6 -0.000408183 -0.000044401 0.000287230 6 6 -0.000097688 0.000406104 -0.000277333 7 1 -0.000452182 0.000535557 0.000905176 8 1 -0.000467087 -0.000280894 -0.000350074 9 1 0.000067522 0.000117629 -0.000296056 10 1 0.000128392 0.000310853 0.000249397 11 1 0.000050029 0.000164903 -0.000093807 12 1 0.000000741 -0.000124074 0.000316486 13 1 0.000023910 -0.000167616 0.000102603 14 1 0.000166503 -0.000331836 -0.000199585 15 6 0.000141541 -0.000132185 0.000613752 16 6 0.000164943 -0.000064025 0.000631137 17 6 0.000430796 0.000392837 -0.001735088 18 1 0.000082306 -0.000065660 0.000125705 19 1 0.000159818 -0.000318003 0.001108935 20 8 -0.000079042 0.000078020 -0.000198602 21 8 -0.000081664 -0.000069030 -0.000124035 22 1 -0.000237649 -0.000106494 -0.000398617 23 1 -0.000217733 0.000292864 -0.000301750 ------------------------------------------------------------------- Cartesian Forces: Max 0.001735088 RMS 0.000442239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000641943 RMS 0.000163119 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -3.70D-04 DEPred=-1.29D-04 R= 2.88D+00 TightC=F SS= 1.41D+00 RLast= 4.41D-01 DXNew= 2.1808D+00 1.3220D+00 Trust test= 2.88D+00 RLast= 4.41D-01 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00238 0.00355 0.00579 0.00701 0.01116 Eigenvalues --- 0.01242 0.01531 0.01631 0.01765 0.01859 Eigenvalues --- 0.02109 0.02126 0.02428 0.02469 0.02742 Eigenvalues --- 0.03401 0.03767 0.03832 0.04137 0.04985 Eigenvalues --- 0.05486 0.06003 0.06092 0.07141 0.07175 Eigenvalues --- 0.08989 0.09232 0.09423 0.11299 0.11883 Eigenvalues --- 0.13842 0.15364 0.15961 0.15972 0.16069 Eigenvalues --- 0.16332 0.16873 0.20259 0.20475 0.21237 Eigenvalues --- 0.25806 0.27130 0.27777 0.29908 0.30326 Eigenvalues --- 0.30904 0.31548 0.31974 0.32401 0.32512 Eigenvalues --- 0.32894 0.33282 0.34130 0.35061 0.35177 Eigenvalues --- 0.35247 0.37425 0.38054 0.40198 0.44072 Eigenvalues --- 0.53605 0.54976 0.56440 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.56030226D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42141 -0.90133 0.21741 0.49304 -0.23054 Iteration 1 RMS(Cart)= 0.01695903 RMS(Int)= 0.00047300 Iteration 2 RMS(Cart)= 0.00023499 RMS(Int)= 0.00043466 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00043466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77289 0.00064 0.00271 -0.00007 0.00320 2.77609 R2 2.54089 -0.00033 -0.00128 -0.00013 -0.00137 2.53953 R3 2.05600 -0.00009 0.00003 -0.00014 0.00002 2.05603 R4 2.54039 -0.00030 -0.00141 0.00000 -0.00134 2.53905 R5 2.05506 0.00014 0.00000 0.00020 0.00052 2.05559 R6 2.85950 -0.00015 0.00051 -0.00129 -0.00083 2.85868 R7 2.05567 0.00008 0.00036 0.00006 0.00041 2.05608 R8 2.90656 0.00011 0.00382 -0.00157 0.00218 2.90874 R9 2.08666 -0.00022 -0.00183 0.00062 -0.00121 2.08545 R10 2.07171 -0.00002 -0.00015 0.00038 0.00023 2.07194 R11 2.85956 -0.00020 0.00047 -0.00143 -0.00103 2.85853 R12 2.07171 -0.00002 -0.00019 0.00040 0.00021 2.07192 R13 2.08677 -0.00020 -0.00177 0.00065 -0.00111 2.08566 R14 2.05568 0.00009 0.00034 0.00009 0.00042 2.05610 R15 5.22923 -0.00017 -0.01091 0.00227 -0.00927 5.21996 R16 5.18461 -0.00009 -0.01841 0.00264 -0.01561 5.16900 R17 5.28564 -0.00004 -0.01810 -0.00049 -0.01898 5.26666 R18 5.12878 -0.00009 -0.02085 0.00048 -0.02033 5.10845 R19 2.51383 -0.00035 -0.00116 0.00099 -0.00117 2.51267 R20 2.63003 -0.00027 -0.00057 0.00022 -0.00078 2.62924 R21 2.03734 0.00018 0.00082 -0.00020 0.00061 2.03795 R22 2.62950 -0.00018 -0.00058 0.00050 -0.00034 2.62916 R23 2.03740 0.00016 0.00086 -0.00028 0.00058 2.03798 R24 2.08495 0.00003 -0.00036 0.00024 -0.00012 2.08483 R25 2.06058 0.00042 0.00058 0.00111 0.00221 2.06279 R26 2.70093 -0.00001 -0.00308 0.00205 -0.00003 2.70090 R27 2.70046 -0.00011 -0.00302 0.00173 -0.00030 2.70016 A1 2.10321 0.00003 0.00159 0.00017 0.00159 2.10479 A2 2.07415 -0.00028 -0.00275 -0.00096 -0.00332 2.07083 A3 2.10576 0.00025 0.00103 0.00075 0.00162 2.10738 A4 2.10309 -0.00005 0.00171 0.00003 0.00150 2.10459 A5 2.07139 -0.00013 -0.00366 -0.00023 -0.00338 2.06802 A6 2.10866 0.00018 0.00193 0.00017 0.00183 2.11050 A7 2.09920 -0.00002 0.00293 0.00012 0.00293 2.10213 A8 2.10805 0.00010 -0.00140 0.00111 -0.00021 2.10784 A9 2.07452 -0.00008 -0.00200 -0.00140 -0.00331 2.07121 A10 1.94359 0.00007 0.00581 0.00104 0.00645 1.95005 A11 1.89600 -0.00008 0.00000 -0.00086 -0.00081 1.89519 A12 1.93646 0.00006 -0.00383 0.00205 -0.00164 1.93481 A13 1.90758 0.00013 0.00417 -0.00065 0.00358 1.91116 A14 1.92430 -0.00012 -0.00370 -0.00126 -0.00482 1.91947 A15 1.85332 -0.00006 -0.00262 -0.00043 -0.00310 1.85022 A16 1.94369 0.00008 0.00615 0.00092 0.00667 1.95036 A17 1.92454 -0.00012 -0.00360 -0.00134 -0.00479 1.91975 A18 1.90764 0.00013 0.00390 -0.00037 0.00357 1.91121 A19 1.93626 0.00006 -0.00367 0.00188 -0.00166 1.93459 A20 1.89609 -0.00009 -0.00045 -0.00057 -0.00097 1.89512 A21 1.85302 -0.00006 -0.00252 -0.00061 -0.00318 1.84984 A22 2.09937 -0.00004 0.00298 0.00013 0.00297 2.10234 A23 2.10801 0.00011 -0.00132 0.00109 -0.00013 2.10788 A24 2.07452 -0.00008 -0.00210 -0.00143 -0.00343 2.07109 A25 1.74221 0.00024 -0.00146 0.00269 0.00149 1.74370 A26 2.48223 0.00035 0.00223 0.00301 0.00517 2.48740 A27 0.76882 0.00011 0.00273 0.00063 0.00308 0.77190 A28 1.82260 0.00005 -0.00519 -0.00094 -0.00575 1.81685 A29 2.53780 0.00016 0.00144 0.00126 0.00246 2.54026 A30 0.76849 0.00012 0.00364 0.00112 0.00425 0.77274 A31 1.92587 0.00007 -0.00054 0.00023 0.00052 1.92639 A32 2.31869 -0.00048 -0.00478 0.00063 -0.00452 2.31417 A33 2.03740 0.00042 0.00533 -0.00087 0.00409 2.04149 A34 1.92582 0.00013 -0.00059 0.00069 0.00111 1.92692 A35 2.31860 -0.00052 -0.00487 0.00046 -0.00485 2.31375 A36 2.03757 0.00038 0.00545 -0.00117 0.00384 2.04141 A37 1.95300 -0.00029 -0.00354 -0.00038 -0.00407 1.94893 A38 1.90882 -0.00004 0.00008 -0.00148 -0.00153 1.90729 A39 1.90962 -0.00006 0.00041 -0.00234 -0.00202 1.90760 A40 1.91165 0.00018 0.00123 0.00204 0.00306 1.91470 A41 1.91111 0.00017 0.00148 0.00189 0.00311 1.91421 A42 1.86768 0.00006 0.00035 0.00029 0.00169 1.86937 A43 0.94183 0.00000 0.00121 -0.00101 0.00003 0.94186 A44 1.77887 -0.00027 -0.00496 -0.00195 -0.00659 1.77228 A45 1.76273 -0.00030 -0.00407 -0.00216 -0.00586 1.75687 A46 1.86146 0.00017 -0.00450 0.00390 -0.00102 1.86044 A47 1.66986 -0.00011 -0.00165 -0.00230 -0.00392 1.66594 A48 1.81247 -0.00010 -0.00228 -0.00090 -0.00044 1.81203 A49 1.85537 0.00017 -0.00588 0.00405 -0.00218 1.85320 A50 1.63763 -0.00012 -0.00038 -0.00169 -0.00218 1.63545 A51 1.81280 -0.00015 -0.00228 -0.00119 -0.00087 1.81192 D1 0.26423 -0.00009 -0.01170 -0.00386 -0.01554 0.24869 D2 -2.88683 -0.00014 -0.01249 -0.00738 -0.01974 -2.90656 D3 -2.88984 -0.00018 -0.01610 -0.00733 -0.02336 -2.91320 D4 0.24229 -0.00022 -0.01690 -0.01085 -0.02756 0.21473 D5 0.02652 0.00005 0.00027 0.00218 0.00239 0.02891 D6 3.11303 -0.00003 -0.00678 -0.00247 -0.00926 3.10376 D7 -3.10237 0.00014 0.00479 0.00573 0.01042 -3.09195 D8 -0.01586 0.00006 -0.00226 0.00108 -0.00124 -0.01710 D9 -1.01340 0.00006 0.00578 0.00578 0.01171 -1.00169 D10 -0.75706 0.00012 0.00233 0.00782 0.01037 -0.74669 D11 2.11570 -0.00003 0.00140 0.00230 0.00388 2.11958 D12 2.37204 0.00003 -0.00205 0.00434 0.00254 2.37457 D13 0.03012 0.00006 0.00192 0.00166 0.00355 0.03367 D14 3.11394 -0.00001 -0.00563 -0.00193 -0.00755 3.10639 D15 -3.10181 0.00011 0.00278 0.00526 0.00788 -3.09393 D16 -0.01799 0.00004 -0.00476 0.00166 -0.00323 -0.02121 D17 0.70312 0.00013 0.01640 0.00790 0.02432 0.72745 D18 0.33926 0.00003 0.02569 0.01100 0.03666 0.37592 D19 -2.44796 0.00008 0.01561 0.00437 0.02011 -2.42786 D20 -2.81183 -0.00002 0.02489 0.00747 0.03244 -2.77938 D21 -0.55404 0.00006 0.01761 0.00154 0.01918 -0.53486 D22 1.54767 0.00021 0.02630 0.00082 0.02713 1.57480 D23 -2.70453 0.00012 0.02094 0.00095 0.02198 -2.68255 D24 2.64423 0.00013 0.02502 0.00498 0.02996 2.67418 D25 -1.53725 0.00027 0.03372 0.00427 0.03791 -1.49934 D26 0.49374 0.00019 0.02836 0.00440 0.03276 0.52650 D27 0.77772 -0.00003 -0.02690 -0.00263 -0.02951 0.74821 D28 2.93513 0.00001 -0.02986 -0.00053 -0.03040 2.90472 D29 -1.31736 -0.00005 -0.03269 -0.00226 -0.03492 -1.35228 D30 -1.31715 -0.00005 -0.03321 -0.00179 -0.03498 -1.35213 D31 0.84026 -0.00001 -0.03617 0.00030 -0.03587 0.80438 D32 2.87096 -0.00008 -0.03901 -0.00142 -0.04039 2.83057 D33 2.93514 0.00001 -0.03036 -0.00017 -0.03055 2.90459 D34 -1.19064 0.00006 -0.03331 0.00193 -0.03144 -1.22208 D35 0.84006 -0.00001 -0.03615 0.00020 -0.03596 0.80411 D36 -0.55055 0.00006 0.01909 0.00105 0.02021 -0.53035 D37 2.64507 0.00013 0.02601 0.00553 0.03152 2.67660 D38 -2.70128 0.00012 0.02195 0.00078 0.02283 -2.67845 D39 0.49434 0.00019 0.02887 0.00526 0.03415 0.52849 D40 1.55134 0.00021 0.02737 0.00079 0.02819 1.57952 D41 -1.53622 0.00029 0.03429 0.00528 0.03950 -1.49672 D42 0.87557 0.00022 0.00532 -0.00002 0.00443 0.88000 D43 2.53398 0.00005 0.00359 -0.00147 0.00183 2.53581 D44 -2.04073 0.00014 0.00119 0.00072 0.00102 -2.03971 D45 -0.38231 -0.00003 -0.00054 -0.00073 -0.00159 -0.38390 D46 1.75939 -0.00009 0.00573 -0.00317 0.00319 1.76257 D47 -0.08462 0.00008 0.00682 -0.00198 0.00513 -0.07949 D48 2.12692 -0.00006 -0.00004 -0.00060 -0.00010 2.12682 D49 0.28291 0.00011 0.00106 0.00058 0.00185 0.28476 D50 -0.79134 -0.00013 -0.01149 -0.00337 -0.01440 -0.80574 D51 -2.48128 0.00000 -0.00828 -0.00237 -0.01038 -2.49166 D52 2.05528 -0.00009 -0.00274 0.00001 -0.00223 2.05305 D53 0.36534 0.00004 0.00046 0.00101 0.00179 0.36713 D54 -1.60877 0.00008 -0.01457 -0.00491 -0.01986 -1.62863 D55 0.24662 -0.00004 -0.01563 -0.00590 -0.02185 0.22477 D56 -2.12762 0.00002 0.00015 0.00026 0.00018 -2.12745 D57 -0.27223 -0.00010 -0.00091 -0.00073 -0.00182 -0.27405 D58 -0.00039 0.00001 0.00019 -0.00002 0.00016 -0.00023 D59 -3.08610 -0.00001 -0.00250 0.00036 -0.00224 -3.08834 D60 3.08492 0.00002 0.00279 -0.00039 0.00247 3.08739 D61 -0.00079 0.00000 0.00010 -0.00001 0.00007 -0.00072 D62 1.52602 -0.00010 0.00086 -0.00279 -0.00196 1.52406 D63 -0.22582 0.00001 0.00436 -0.00117 0.00276 -0.22305 D64 -1.56938 -0.00008 -0.00127 -0.00253 -0.00358 -1.57296 D65 2.96197 0.00003 0.00223 -0.00091 0.00114 2.96311 D66 -1.48869 0.00011 -0.00200 0.00225 0.00027 -1.48842 D67 0.22648 -0.00002 -0.00466 0.00121 -0.00301 0.22347 D68 1.60703 0.00010 0.00022 0.00199 0.00195 1.60898 D69 -2.96099 -0.00003 -0.00244 0.00095 -0.00133 -2.96231 D70 2.67699 0.00002 0.00019 -0.00003 0.00020 2.67719 D71 -2.64372 -0.00004 0.00049 -0.00150 -0.00105 -2.64478 D72 -1.48643 -0.00010 -0.00113 -0.00075 -0.00233 -1.48876 D73 -0.52397 -0.00016 -0.00083 -0.00222 -0.00358 -0.52755 D74 0.55659 0.00017 0.00094 0.00187 0.00332 0.55991 D75 1.51906 0.00011 0.00124 0.00040 0.00206 1.52112 D76 2.67978 -0.00007 -0.00194 0.00216 0.00025 2.68003 D77 -1.70570 0.00005 -0.00747 0.00541 -0.00205 -1.70775 D78 0.53361 0.00020 0.00161 0.00228 0.00433 0.53794 D79 2.43132 0.00032 -0.00392 0.00552 0.00203 2.43334 D80 -1.53655 -0.00013 -0.00113 -0.00125 -0.00202 -1.53857 D81 0.36116 -0.00001 -0.00666 0.00199 -0.00432 0.35683 D82 -2.69614 0.00010 0.00078 -0.00122 -0.00043 -2.69657 D83 1.70490 -0.00002 0.00736 -0.00478 0.00258 1.70747 D84 -0.54980 -0.00019 -0.00240 -0.00198 -0.00479 -0.55459 D85 -2.43195 -0.00031 0.00418 -0.00554 -0.00179 -2.43374 D86 1.52071 0.00015 0.00018 0.00164 0.00152 1.52223 D87 -0.36144 0.00003 0.00676 -0.00192 0.00453 -0.35691 Item Value Threshold Converged? Maximum Force 0.000642 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.089972 0.001800 NO RMS Displacement 0.016980 0.001200 NO Predicted change in Energy=-4.016214D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.094923 -0.688941 -0.280855 2 6 0 1.111413 0.766104 -0.079196 3 6 0 2.275629 1.432164 -0.000153 4 6 0 3.589796 0.700405 -0.161069 5 6 0 3.497077 -0.753456 0.335863 6 6 0 2.211518 -1.416253 -0.107093 7 1 0 0.156731 -1.167031 -0.554674 8 1 0 0.161247 1.290941 -0.008675 9 1 0 2.291297 2.513813 0.116493 10 1 0 3.867989 0.707695 -1.228979 11 1 0 4.368387 -1.323385 -0.007820 12 1 0 2.194598 -2.498136 -0.221461 13 1 0 4.395889 1.225401 0.364994 14 1 0 3.539138 -0.769345 1.438628 15 6 0 -3.112199 0.847196 -0.701193 16 6 0 -3.134616 -0.450002 -0.992291 17 6 0 -2.389761 -0.249208 1.088975 18 1 0 -3.220048 -0.394621 1.800751 19 1 0 -1.418678 -0.374686 1.571471 20 8 0 -2.479670 1.058761 0.519857 21 8 0 -2.518312 -1.184147 0.016121 22 1 0 -3.441799 1.721760 -1.239272 23 1 0 -3.489474 -0.999197 -1.849916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469045 0.000000 3 C 2.443756 1.343608 0.000000 4 C 2.858150 2.480605 1.512746 0.000000 5 C 2.480896 2.858798 2.526218 1.539238 0.000000 6 C 1.343860 2.444114 2.851145 2.526422 1.512669 7 H 1.088004 2.207829 3.398976 3.927872 3.481667 8 H 2.205848 1.087769 2.119110 3.482370 3.927598 9 H 3.441922 2.117760 1.088033 2.247574 3.489567 10 H 3.246447 2.987327 2.137868 1.103574 2.172848 11 H 3.345539 3.870264 3.460166 2.173803 1.096411 12 H 2.118018 3.442208 3.937360 3.490113 2.247435 13 H 3.870168 3.346048 2.161385 1.096425 2.173612 14 H 2.989527 3.248883 2.917737 2.172962 1.103682 15 C 4.498475 4.269936 5.464644 6.725327 6.878960 16 C 4.295607 4.510146 5.813574 6.872561 6.770187 17 C 3.769991 3.828016 5.077311 6.182191 5.956199 18 H 4.799863 4.862411 6.064888 7.170900 6.884361 19 H 3.138162 3.229159 4.402570 5.407618 5.082799 20 O 4.058734 3.652450 4.798199 6.118047 6.248159 21 O 3.659084 4.121586 5.461431 6.394679 6.039257 22 H 5.226078 4.794872 5.857326 7.186725 7.533641 23 H 4.855401 5.236402 6.524535 7.473749 7.324610 6 7 8 9 10 6 C 0.000000 7 H 2.117685 0.000000 8 H 3.397381 2.517889 0.000000 9 H 3.937229 4.307603 2.459307 0.000000 10 H 2.917820 4.212210 3.945789 2.749239 0.000000 11 H 2.161148 4.249887 4.953254 4.365072 2.422172 12 H 1.088043 2.456781 4.305450 5.024261 3.754021 13 H 3.460155 4.953784 4.251601 2.480135 1.757114 14 H 2.137830 3.946148 4.213029 3.752902 3.066907 15 C 5.815335 3.842458 3.375195 5.713492 7.001503 16 C 5.504396 3.396853 3.855010 6.281252 7.101603 17 C 4.895339 3.166798 3.175617 5.521984 6.741514 18 H 5.846838 4.188948 4.189069 6.455279 7.786824 19 H 4.132888 2.762285 2.786995 4.921819 6.079714 20 O 5.340974 3.613776 2.703276 5.004198 6.593515 21 O 4.737124 2.735316 3.647837 6.067728 6.776000 22 H 6.564218 4.665105 3.831699 5.944227 7.379799 23 H 5.976009 3.873065 4.686435 7.044524 7.578344 11 12 13 14 15 11 H 0.000000 12 H 2.480129 0.000000 13 H 2.576054 4.365127 0.000000 14 H 1.756936 2.748164 2.421925 0.000000 15 C 7.819933 6.291541 7.592837 7.171633 0.000000 16 C 7.617548 5.761038 7.833116 7.109876 1.329647 17 C 6.930324 5.271743 6.981667 5.961933 2.220071 18 H 7.856073 6.150814 7.917598 6.779244 2.795257 19 H 6.073246 4.558444 6.150208 4.975273 3.086423 20 O 7.269728 5.920292 6.879321 6.357056 1.391336 21 O 6.888148 4.898422 7.330335 6.236047 2.234635 22 H 8.472803 7.114242 8.015572 7.881005 1.078438 23 H 8.077401 6.099784 8.487262 7.763295 2.207050 16 17 18 19 20 16 C 0.000000 17 C 2.219639 0.000000 18 H 2.794896 1.103243 0.000000 19 H 3.085934 1.091581 1.816012 0.000000 20 O 2.234259 1.429252 2.073926 2.070354 0.000000 21 O 1.391292 1.428865 2.073810 2.069671 2.299105 22 H 2.207240 3.226799 3.710792 4.048257 2.111823 23 H 1.078453 3.226289 3.710185 4.047728 3.297078 21 22 23 21 O 0.000000 22 H 3.297444 0.000000 23 H 2.111743 2.789044 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.088052 -0.685479 -0.293107 2 6 0 1.105038 0.768226 -0.082043 3 6 0 2.269078 1.436263 -0.018637 4 6 0 3.581769 0.708435 -0.207075 5 6 0 3.500617 -0.748894 0.281655 6 6 0 2.208967 -1.411512 -0.143487 7 1 0 0.146256 -1.163768 -0.553897 8 1 0 0.155158 1.290525 0.008357 9 1 0 2.284540 2.517144 0.104947 10 1 0 3.841476 0.723424 -1.279550 11 1 0 4.367033 -1.314640 -0.080800 12 1 0 2.192293 -2.492645 -0.264774 13 1 0 4.395742 1.231666 0.308508 14 1 0 3.561735 -0.772020 1.383401 15 6 0 -3.128836 0.844310 -0.630565 16 6 0 -3.153615 -0.450970 -0.929896 17 6 0 -2.373369 -0.262401 1.139513 18 1 0 -3.190949 -0.414338 1.864511 19 1 0 -1.393849 -0.388982 1.604344 20 8 0 -2.475764 1.049124 0.580783 21 8 0 -2.518498 -1.190466 0.062811 22 1 0 -3.469463 1.721716 -1.157026 23 1 0 -3.522094 -0.995219 -1.784926 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4728516 0.4509822 0.4150763 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 570.0108817676 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= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003491 -0.000217 -0.000199 Ang= 0.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.532603444 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0094 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 0.000131016 0.000065873 -0.000335480 2 6 -0.000149632 -0.000303253 0.000099237 3 6 0.000131363 0.000036093 -0.000098921 4 6 -0.000153853 0.000124813 0.000303494 5 6 -0.000100740 -0.000115263 -0.000332662 6 6 0.000100106 0.000005419 0.000133063 7 1 -0.000218789 0.000388977 0.000584632 8 1 -0.000130895 -0.000194477 -0.000092700 9 1 0.000014020 -0.000003335 0.000012039 10 1 -0.000013907 0.000020736 -0.000086102 11 1 0.000064797 0.000003762 0.000013505 12 1 0.000010195 0.000001265 -0.000002521 13 1 0.000055040 -0.000001386 -0.000006658 14 1 -0.000027550 -0.000036958 0.000078606 15 6 -0.000142347 0.000314503 0.000331324 16 6 -0.000190250 -0.000508393 0.000051993 17 6 0.000144682 0.000112471 -0.000460109 18 1 -0.000012761 -0.000029901 0.000197262 19 1 -0.000217603 -0.000082528 0.000258352 20 8 0.000367284 0.000140079 -0.000258227 21 8 0.000301343 0.000084149 -0.000441287 22 1 0.000016741 -0.000033538 0.000022190 23 1 0.000021741 0.000010894 0.000028971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584632 RMS 0.000196278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317677 RMS 0.000076505 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -8.11D-05 DEPred=-4.02D-05 R= 2.02D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 2.2234D+00 5.1894D-01 Trust test= 2.02D+00 RLast= 1.73D-01 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00241 0.00265 0.00584 0.00690 0.01104 Eigenvalues --- 0.01171 0.01532 0.01632 0.01762 0.01859 Eigenvalues --- 0.02100 0.02121 0.02426 0.02466 0.02741 Eigenvalues --- 0.03381 0.03755 0.03802 0.04100 0.04997 Eigenvalues --- 0.05468 0.05958 0.06018 0.06572 0.07177 Eigenvalues --- 0.09005 0.09293 0.09447 0.11256 0.11931 Eigenvalues --- 0.13629 0.15130 0.15687 0.15960 0.15964 Eigenvalues --- 0.16122 0.16900 0.20358 0.20576 0.21227 Eigenvalues --- 0.25763 0.27169 0.27783 0.30161 0.30319 Eigenvalues --- 0.30915 0.31516 0.32029 0.32402 0.32562 Eigenvalues --- 0.32894 0.33283 0.34120 0.35119 0.35177 Eigenvalues --- 0.35313 0.37425 0.38095 0.40215 0.43859 Eigenvalues --- 0.53640 0.54990 0.56898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.29082171D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23012 -0.01178 -0.30364 0.15980 -0.07450 Iteration 1 RMS(Cart)= 0.01244919 RMS(Int)= 0.00011781 Iteration 2 RMS(Cart)= 0.00008710 RMS(Int)= 0.00009727 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77609 -0.00025 0.00110 -0.00148 -0.00047 2.77562 R2 2.53953 0.00005 -0.00057 0.00021 -0.00035 2.53918 R3 2.05603 -0.00011 0.00004 -0.00053 -0.00054 2.05549 R4 2.53905 0.00009 -0.00062 0.00029 -0.00032 2.53873 R5 2.05559 -0.00004 0.00004 -0.00044 -0.00045 2.05514 R6 2.85868 -0.00012 0.00003 -0.00054 -0.00052 2.85816 R7 2.05608 0.00000 0.00013 -0.00003 0.00010 2.05619 R8 2.90874 0.00004 0.00104 0.00002 0.00105 2.90979 R9 2.08545 0.00008 -0.00048 0.00043 -0.00005 2.08541 R10 2.07194 0.00004 0.00006 0.00015 0.00021 2.07215 R11 2.85853 -0.00013 0.00001 -0.00055 -0.00056 2.85798 R12 2.07192 0.00005 0.00004 0.00019 0.00023 2.07214 R13 2.08566 0.00008 -0.00046 0.00043 -0.00003 2.08563 R14 2.05610 0.00000 0.00013 -0.00002 0.00010 2.05621 R15 5.21996 -0.00014 0.01860 -0.00151 0.01722 5.23718 R16 5.16900 -0.00012 0.01582 -0.00463 0.01113 5.18013 R17 5.26666 -0.00006 0.02084 -0.00214 0.01880 5.28546 R18 5.10845 -0.00013 0.01635 -0.00547 0.01088 5.11933 R19 2.51267 0.00032 -0.00030 0.00123 0.00116 2.51383 R20 2.62924 -0.00013 0.00058 -0.00040 0.00026 2.62950 R21 2.03795 -0.00004 0.00023 -0.00021 0.00003 2.03798 R22 2.62916 -0.00019 0.00067 -0.00062 0.00012 2.62929 R23 2.03798 -0.00004 0.00024 -0.00020 0.00004 2.03803 R24 2.08483 0.00014 0.00020 0.00062 0.00082 2.08564 R25 2.06279 -0.00010 -0.00058 -0.00055 -0.00120 2.06159 R26 2.70090 0.00003 -0.00081 -0.00007 -0.00108 2.69981 R27 2.70016 0.00012 -0.00076 0.00007 -0.00092 2.69925 A1 2.10479 0.00006 0.00049 0.00052 0.00099 2.10578 A2 2.07083 -0.00014 -0.00129 -0.00100 -0.00241 2.06842 A3 2.10738 0.00008 0.00079 0.00046 0.00138 2.10875 A4 2.10459 0.00002 0.00056 0.00038 0.00092 2.10551 A5 2.06802 0.00001 -0.00173 -0.00007 -0.00190 2.06612 A6 2.11050 -0.00003 0.00117 -0.00034 0.00095 2.11145 A7 2.10213 -0.00004 0.00121 -0.00020 0.00088 2.10302 A8 2.10784 0.00004 0.00000 0.00011 0.00017 2.10801 A9 2.07121 0.00000 -0.00135 0.00009 -0.00120 2.07000 A10 1.95005 0.00004 0.00221 0.00066 0.00271 1.95276 A11 1.89519 -0.00005 0.00023 -0.00143 -0.00119 1.89399 A12 1.93481 0.00003 -0.00134 0.00114 -0.00013 1.93468 A13 1.91116 -0.00002 0.00141 -0.00099 0.00044 1.91160 A14 1.91947 0.00001 -0.00156 0.00056 -0.00094 1.91853 A15 1.85022 0.00000 -0.00101 -0.00006 -0.00109 1.84913 A16 1.95036 0.00002 0.00231 0.00054 0.00269 1.95305 A17 1.91975 0.00000 -0.00148 0.00038 -0.00104 1.91870 A18 1.91121 -0.00001 0.00125 -0.00070 0.00057 1.91178 A19 1.93459 0.00004 -0.00129 0.00115 -0.00008 1.93452 A20 1.89512 -0.00005 0.00010 -0.00131 -0.00121 1.89391 A21 1.84984 0.00000 -0.00098 -0.00014 -0.00114 1.84869 A22 2.10234 -0.00004 0.00121 -0.00016 0.00093 2.10326 A23 2.10788 0.00003 0.00005 0.00005 0.00016 2.10804 A24 2.07109 0.00001 -0.00139 0.00012 -0.00121 2.06988 A25 1.74370 0.00019 0.00585 0.00203 0.00787 1.75157 A26 2.48740 0.00024 0.00281 0.00229 0.00511 2.49251 A27 0.77190 0.00004 -0.00283 0.00049 -0.00229 0.76961 A28 1.81685 0.00006 0.00361 -0.00032 0.00322 1.82007 A29 2.54026 0.00008 0.00139 0.00080 0.00212 2.54239 A30 0.77274 0.00002 -0.00313 0.00054 -0.00252 0.77023 A31 1.92639 0.00003 -0.00070 0.00026 -0.00065 1.92574 A32 2.31417 -0.00001 -0.00053 -0.00002 -0.00046 2.31372 A33 2.04149 -0.00001 0.00116 -0.00031 0.00094 2.04244 A34 1.92692 -0.00007 -0.00066 -0.00029 -0.00117 1.92575 A35 2.31375 0.00004 -0.00059 0.00034 -0.00014 2.31360 A36 2.04141 0.00003 0.00117 -0.00011 0.00116 2.04257 A37 1.94893 -0.00018 0.00153 -0.00220 -0.00066 1.94827 A38 1.90729 0.00005 -0.00084 0.00058 -0.00021 1.90708 A39 1.90760 0.00006 -0.00076 0.00066 -0.00007 1.90752 A40 1.91470 0.00004 0.00056 0.00025 0.00088 1.91558 A41 1.91421 0.00005 0.00061 0.00034 0.00103 1.91524 A42 1.86937 -0.00001 -0.00122 0.00048 -0.00098 1.86839 A43 0.94186 -0.00010 -0.00505 -0.00065 -0.00567 0.93618 A44 1.77228 -0.00004 -0.00032 -0.00141 -0.00183 1.77045 A45 1.75687 -0.00006 -0.00072 -0.00167 -0.00247 1.75440 A46 1.86044 0.00012 0.01673 0.00372 0.02057 1.88101 A47 1.66594 -0.00005 0.00169 -0.00015 0.00155 1.66748 A48 1.81203 -0.00003 -0.00248 -0.00143 -0.00445 1.80758 A49 1.85320 0.00015 0.01747 0.00420 0.02174 1.87494 A50 1.63545 -0.00009 0.00125 -0.00004 0.00124 1.63668 A51 1.81192 0.00003 -0.00256 -0.00104 -0.00411 1.80781 D1 0.24869 -0.00005 -0.00456 -0.00173 -0.00630 0.24240 D2 -2.90656 -0.00007 -0.00460 -0.00418 -0.00877 -2.91534 D3 -2.91320 -0.00007 -0.00546 -0.00326 -0.00869 -2.92190 D4 0.21473 -0.00010 -0.00550 -0.00572 -0.01117 0.20356 D5 0.02891 0.00001 0.00026 0.00052 0.00078 0.02969 D6 3.10376 0.00003 -0.00209 0.00062 -0.00147 3.10229 D7 -3.09195 0.00004 0.00119 0.00211 0.00327 -3.08868 D8 -0.01710 0.00005 -0.00116 0.00220 0.00102 -0.01608 D9 -1.00169 0.00002 0.00205 0.00307 0.00512 -0.99657 D10 -0.74669 0.00005 0.00331 0.00463 0.00792 -0.73876 D11 2.11958 0.00000 0.00115 0.00153 0.00271 2.12229 D12 2.37457 0.00003 0.00241 0.00310 0.00552 2.38009 D13 0.03367 0.00002 0.00059 0.00068 0.00126 0.03494 D14 3.10639 0.00003 -0.00191 0.00052 -0.00140 3.10499 D15 -3.09393 0.00004 0.00065 0.00319 0.00383 -3.09010 D16 -0.02121 0.00005 -0.00185 0.00303 0.00117 -0.02004 D17 0.72745 0.00003 0.00347 0.00380 0.00729 0.73474 D18 0.37592 0.00001 0.00651 0.00554 0.01210 0.38802 D19 -2.42786 0.00001 0.00343 0.00134 0.00480 -2.42305 D20 -2.77938 -0.00001 0.00646 0.00309 0.00961 -2.76977 D21 -0.53486 0.00007 0.00694 0.00135 0.00832 -0.52654 D22 1.57480 0.00003 0.01019 -0.00041 0.00978 1.58458 D23 -2.68255 0.00001 0.00833 -0.00067 0.00769 -2.67486 D24 2.67418 0.00005 0.00936 0.00151 0.01087 2.68506 D25 -1.49934 0.00001 0.01260 -0.00025 0.01233 -1.48701 D26 0.52650 0.00000 0.01075 -0.00052 0.01024 0.53674 D27 0.74821 -0.00008 -0.01041 -0.00224 -0.01266 0.73555 D28 2.90472 -0.00002 -0.01149 -0.00011 -0.01162 2.89310 D29 -1.35228 -0.00002 -0.01279 -0.00047 -0.01326 -1.36554 D30 -1.35213 -0.00003 -0.01298 -0.00022 -0.01320 -1.36533 D31 0.80438 0.00004 -0.01406 0.00191 -0.01216 0.79222 D32 2.83057 0.00003 -0.01537 0.00155 -0.01381 2.81676 D33 2.90459 -0.00002 -0.01169 0.00010 -0.01160 2.89299 D34 -1.22208 0.00005 -0.01277 0.00223 -0.01056 -1.23264 D35 0.80411 0.00004 -0.01407 0.00187 -0.01221 0.79190 D36 -0.53035 0.00007 0.00723 0.00154 0.00879 -0.52156 D37 2.67660 0.00005 0.00949 0.00144 0.01094 2.68754 D38 -2.67845 0.00002 0.00841 -0.00017 0.00827 -2.67019 D39 0.52849 0.00000 0.01067 -0.00026 0.01042 0.53891 D40 1.57952 0.00004 0.01028 0.00013 0.01040 1.58992 D41 -1.49672 0.00002 0.01254 0.00004 0.01255 -1.48417 D42 0.88000 0.00006 -0.00052 0.00006 -0.00033 0.87967 D43 2.53581 0.00000 -0.00191 -0.00111 -0.00291 2.53290 D44 -2.03971 0.00001 0.00036 0.00063 0.00111 -2.03860 D45 -0.38390 -0.00005 -0.00102 -0.00054 -0.00147 -0.38537 D46 1.76257 0.00002 -0.00175 -0.00206 -0.00398 1.75860 D47 -0.07949 0.00000 -0.00170 -0.00157 -0.00335 -0.08284 D48 2.12682 0.00004 0.00074 -0.00010 0.00050 2.12732 D49 0.28476 0.00001 0.00078 0.00039 0.00113 0.28589 D50 -0.80574 0.00001 -0.00116 -0.00153 -0.00279 -0.80853 D51 -2.49166 0.00003 -0.00072 -0.00089 -0.00169 -2.49335 D52 2.05305 0.00003 0.00095 0.00035 0.00117 2.05422 D53 0.36713 0.00005 0.00140 0.00099 0.00227 0.36940 D54 -1.62863 0.00001 -0.00509 -0.00272 -0.00768 -1.63632 D55 0.22477 -0.00001 -0.00442 -0.00359 -0.00797 0.21680 D56 -2.12745 0.00000 -0.00177 0.00013 -0.00150 -2.12894 D57 -0.27405 -0.00003 -0.00111 -0.00074 -0.00178 -0.27583 D58 -0.00023 0.00001 0.00008 0.00016 0.00024 0.00001 D59 -3.08834 0.00008 0.00215 0.00167 0.00376 -3.08458 D60 3.08739 -0.00007 -0.00194 -0.00157 -0.00345 3.08394 D61 -0.00072 0.00000 0.00013 -0.00006 0.00007 -0.00065 D62 1.52406 -0.00012 -0.00663 -0.00239 -0.00903 1.51503 D63 -0.22305 -0.00009 -0.01263 -0.00286 -0.01537 -0.23842 D64 -1.57296 -0.00005 -0.00493 -0.00097 -0.00593 -1.57890 D65 2.96311 -0.00002 -0.01094 -0.00144 -0.01227 2.95084 D66 -1.48842 0.00012 0.00693 0.00180 0.00875 -1.47967 D67 0.22347 0.00007 0.01251 0.00263 0.01501 0.23847 D68 1.60898 0.00006 0.00520 0.00057 0.00581 1.61479 D69 -2.96231 0.00001 0.01077 0.00140 0.01206 -2.95025 D70 2.67719 0.00007 0.00251 0.00027 0.00277 2.67996 D71 -2.64478 -0.00005 -0.00278 -0.00072 -0.00349 -2.64827 D72 -1.48876 0.00004 0.00283 -0.00028 0.00267 -1.48609 D73 -0.52755 -0.00008 -0.00246 -0.00126 -0.00359 -0.53114 D74 0.55991 0.00007 0.00205 0.00066 0.00260 0.56251 D75 1.52112 -0.00004 -0.00324 -0.00033 -0.00366 1.51746 D76 2.68003 -0.00007 0.00485 -0.00033 0.00452 2.68455 D77 -1.70775 0.00003 0.02239 0.00326 0.02566 -1.68209 D78 0.53794 0.00009 0.00314 0.00187 0.00491 0.54285 D79 2.43334 0.00020 0.02067 0.00546 0.02605 2.45939 D80 -1.53857 0.00002 0.00279 0.00105 0.00377 -1.53480 D81 0.35683 0.00012 0.02033 0.00463 0.02491 0.38174 D82 -2.69657 0.00008 -0.00422 0.00089 -0.00336 -2.69992 D83 1.70747 -0.00005 -0.02238 -0.00332 -0.02570 1.68178 D84 -0.55459 -0.00007 -0.00242 -0.00120 -0.00356 -0.55816 D85 -2.43374 -0.00020 -0.02058 -0.00540 -0.02590 -2.45964 D86 1.52223 0.00000 -0.00211 -0.00043 -0.00251 1.51971 D87 -0.35691 -0.00013 -0.02027 -0.00464 -0.02486 -0.38177 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.065894 0.001800 NO RMS Displacement 0.012433 0.001200 NO Predicted change in Energy=-2.027664D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104407 -0.690139 -0.281683 2 6 0 1.120328 0.764893 -0.081705 3 6 0 2.283574 1.431669 0.002517 4 6 0 3.599370 0.702073 -0.152203 5 6 0 3.507361 -0.756488 0.332662 6 6 0 2.220793 -1.417641 -0.108812 7 1 0 0.164704 -1.166898 -0.551477 8 1 0 0.169205 1.288518 -0.019185 9 1 0 2.298188 2.513652 0.116672 10 1 0 3.886458 0.719190 -1.217617 11 1 0 4.377785 -1.323018 -0.019173 12 1 0 2.203161 -2.499814 -0.220829 13 1 0 4.400612 1.224305 0.384151 14 1 0 3.554491 -0.782650 1.435011 15 6 0 -3.134665 0.845036 -0.700512 16 6 0 -3.157383 -0.453806 -0.987018 17 6 0 -2.393931 -0.242612 1.082275 18 1 0 -3.229328 -0.383781 1.789582 19 1 0 -1.427068 -0.367831 1.571823 20 8 0 -2.478569 1.062456 0.507157 21 8 0 -2.517872 -1.180681 0.012260 22 1 0 -3.476203 1.716376 -1.236401 23 1 0 -3.524344 -1.006976 -1.836991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468795 0.000000 3 C 2.444027 1.343438 0.000000 4 C 2.860045 2.480839 1.512471 0.000000 5 C 2.481131 2.860809 2.528771 1.539793 0.000000 6 C 1.343675 2.444424 2.852175 2.528941 1.512375 7 H 1.087718 2.205837 3.398392 3.930573 3.481881 8 H 2.204221 1.087533 2.119320 3.482477 3.930539 9 H 3.442103 2.117750 1.088087 2.246594 3.493218 10 H 3.256070 2.990629 2.136725 1.103549 2.173639 11 H 3.344316 3.869665 3.460417 2.173619 1.096531 12 H 2.117992 3.442411 3.938643 3.493736 2.246436 13 H 3.869547 3.344898 2.161133 1.096535 2.173497 14 H 2.993077 3.258906 2.927538 2.173860 1.103666 15 C 4.527903 4.300501 5.495061 6.757833 6.910053 16 C 4.326223 4.539122 5.842791 6.905555 6.800882 17 C 3.781406 3.836656 5.084107 6.191609 5.970866 18 H 4.813029 4.872440 6.073017 7.181972 6.902500 19 H 3.154002 3.241365 4.412458 5.420520 5.102467 20 O 4.065904 3.658874 4.803018 6.124212 6.258624 21 O 3.667143 4.126813 5.466109 6.402535 6.048639 22 H 5.261634 4.833916 5.898390 7.229663 7.572793 23 H 4.893333 5.271957 6.562217 7.517092 7.363085 6 7 8 9 10 6 C 0.000000 7 H 2.118095 0.000000 8 H 3.397108 2.512454 0.000000 9 H 3.938514 4.306347 2.460077 0.000000 10 H 2.927445 4.225225 3.946942 2.742813 0.000000 11 H 2.160926 4.249443 4.953006 4.366144 2.418322 12 H 1.088098 2.457906 4.304544 5.025712 3.766837 13 H 3.460419 4.953399 4.251071 2.480756 1.756461 14 H 2.136669 3.947713 4.226652 3.765890 3.066294 15 C 5.843864 3.867289 3.402416 5.741773 7.041264 16 C 5.533986 3.425559 3.877961 6.307709 7.144564 17 C 4.908672 3.173336 3.182332 5.526785 6.757060 18 H 5.863155 4.196818 4.197409 6.461205 7.803474 19 H 4.151328 2.771398 2.796942 4.929294 6.098865 20 O 5.349234 3.616299 2.709030 5.007579 6.603503 21 O 4.746131 2.741204 3.649426 6.070702 6.792463 22 H 6.599188 4.694528 3.866998 5.984149 7.429907 23 H 6.013472 3.909885 4.713387 7.079089 7.634348 11 12 13 14 15 11 H 0.000000 12 H 2.480827 0.000000 13 H 2.579156 4.366217 0.000000 14 H 1.756263 2.741633 2.418283 0.000000 15 C 7.848667 6.317476 7.622383 7.207956 0.000000 16 C 7.646634 5.788664 7.862535 7.143082 1.330261 17 C 6.945257 5.284534 6.986060 5.983293 2.215851 18 H 7.875399 6.166951 7.923203 6.804779 2.778403 19 H 6.094257 4.575753 6.156891 5.000673 3.090378 20 O 7.278537 5.927760 6.882184 6.376766 1.391473 21 O 6.897197 4.907402 7.334008 6.249500 2.234279 22 H 8.509094 7.145826 8.056832 7.925417 1.078452 23 H 8.114677 6.135541 8.527427 7.801682 2.207575 16 17 18 19 20 16 C 0.000000 17 C 2.215725 0.000000 18 H 2.778415 1.103675 0.000000 19 H 3.090154 1.090945 1.815437 0.000000 20 O 2.234368 1.428680 2.073609 2.069997 0.000000 21 O 1.391358 1.428379 2.073667 2.069496 2.297419 22 H 2.207608 3.222609 3.691637 4.053270 2.112553 23 H 1.078477 3.222453 3.691537 4.053034 3.297155 21 22 23 21 O 0.000000 22 H 3.297043 0.000000 23 H 2.112555 2.789207 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.097077 -0.687183 -0.292202 2 6 0 1.112911 0.767108 -0.086904 3 6 0 2.275780 1.436651 -0.021537 4 6 0 3.590387 0.711160 -0.203303 5 6 0 3.511111 -0.749490 0.277508 6 6 0 2.218341 -1.412368 -0.142754 7 1 0 0.153799 -1.165404 -0.546488 8 1 0 0.161748 1.287956 -0.004839 9 1 0 2.289692 2.518223 0.096530 10 1 0 3.857742 0.733126 -1.273751 11 1 0 4.376366 -1.312347 -0.092501 12 1 0 2.201452 -2.494147 -0.258628 13 1 0 4.400023 1.233462 0.320223 14 1 0 3.578620 -0.779753 1.378691 15 6 0 -3.152958 0.838295 -0.626901 16 6 0 -3.177589 -0.459496 -0.917981 17 6 0 -2.376673 -0.254205 1.137701 18 1 0 -3.198521 -0.400309 1.859725 19 1 0 -1.400629 -0.378726 1.608863 20 8 0 -2.475279 1.052829 0.569311 21 8 0 -2.517885 -1.188491 0.066516 22 1 0 -3.506574 1.710771 -1.153019 23 1 0 -3.558720 -1.010377 -1.763191 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4807783 0.4481965 0.4124383 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 569.4859900181 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= 1.39D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001688 -0.000419 -0.000185 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.532622724 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0094 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 0.000084651 0.000175177 -0.000180938 2 6 -0.000120685 -0.000354761 -0.000027508 3 6 0.000142632 0.000123360 -0.000062217 4 6 -0.000028062 0.000031757 0.000218802 5 6 0.000017394 -0.000025030 -0.000194039 6 6 0.000106581 -0.000091145 0.000059650 7 1 -0.000289651 0.000142428 0.000395991 8 1 -0.000218848 -0.000001417 0.000054124 9 1 -0.000017102 -0.000026594 0.000053364 10 1 -0.000022414 -0.000036555 -0.000108051 11 1 0.000011452 0.000004339 0.000031071 12 1 -0.000010439 0.000026555 -0.000049744 13 1 0.000018091 -0.000006224 -0.000032844 14 1 -0.000034366 0.000030976 0.000096456 15 6 -0.000074166 0.000081652 -0.000067520 16 6 -0.000070385 -0.000021504 -0.000038623 17 6 0.000317480 0.000021545 -0.000092438 18 1 -0.000038982 -0.000006076 0.000008498 19 1 0.000113817 -0.000075573 0.000149113 20 8 0.000030242 -0.000043654 -0.000122123 21 8 0.000048061 0.000059599 -0.000144273 22 1 0.000015123 -0.000013610 0.000020278 23 1 0.000019573 0.000004754 0.000032970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395991 RMS 0.000116211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188974 RMS 0.000044163 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.93D-05 DEPred=-2.03D-05 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 2.2234D+00 3.1038D-01 Trust test= 9.51D-01 RLast= 1.03D-01 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00323 0.00585 0.00691 0.01089 Eigenvalues --- 0.01151 0.01532 0.01632 0.01759 0.01860 Eigenvalues --- 0.02070 0.02112 0.02310 0.02466 0.02748 Eigenvalues --- 0.03367 0.03742 0.03789 0.04045 0.04985 Eigenvalues --- 0.05463 0.05807 0.05959 0.06441 0.07116 Eigenvalues --- 0.09050 0.09319 0.09468 0.11283 0.11952 Eigenvalues --- 0.13469 0.15082 0.15675 0.15957 0.15959 Eigenvalues --- 0.16124 0.16889 0.20400 0.20594 0.21224 Eigenvalues --- 0.25607 0.27194 0.27818 0.30232 0.30295 Eigenvalues --- 0.30909 0.31493 0.32031 0.32402 0.32584 Eigenvalues --- 0.32894 0.33285 0.34110 0.35126 0.35177 Eigenvalues --- 0.35346 0.37425 0.38102 0.40184 0.43888 Eigenvalues --- 0.53655 0.55059 0.56755 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.15375551D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15117 -0.19698 -0.01080 -0.00102 0.05763 Iteration 1 RMS(Cart)= 0.00497954 RMS(Int)= 0.00009695 Iteration 2 RMS(Cart)= 0.00000812 RMS(Int)= 0.00009675 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77562 -0.00019 -0.00013 -0.00035 -0.00037 2.77525 R2 2.53918 0.00010 0.00002 0.00010 0.00013 2.53930 R3 2.05549 0.00001 -0.00011 0.00011 0.00005 2.05553 R4 2.53873 0.00013 0.00004 0.00017 0.00021 2.53894 R5 2.05514 0.00007 -0.00004 0.00018 0.00019 2.05533 R6 2.85816 -0.00002 -0.00008 -0.00009 -0.00018 2.85798 R7 2.05619 -0.00002 0.00002 -0.00005 -0.00003 2.05615 R8 2.90979 -0.00002 0.00003 0.00006 0.00009 2.90987 R9 2.08541 0.00010 -0.00005 0.00030 0.00025 2.08565 R10 2.07215 -0.00001 -0.00002 0.00001 -0.00001 2.07214 R11 2.85798 -0.00001 -0.00010 -0.00007 -0.00017 2.85780 R12 2.07214 0.00000 -0.00001 0.00001 -0.00001 2.07214 R13 2.08563 0.00009 -0.00005 0.00029 0.00024 2.08587 R14 2.05621 -0.00002 0.00002 -0.00005 -0.00003 2.05618 R15 5.23718 -0.00014 -0.00894 -0.00529 -0.01437 5.22281 R16 5.18013 -0.00012 -0.00957 -0.00590 -0.01542 5.16471 R17 5.28546 -0.00008 -0.01153 -0.00396 -0.01560 5.26986 R18 5.11933 -0.00011 -0.01061 -0.00562 -0.01621 5.10311 R19 2.51383 0.00000 0.00000 -0.00011 -0.00035 2.51348 R20 2.62950 0.00004 -0.00037 0.00024 -0.00023 2.62927 R21 2.03798 -0.00003 0.00004 -0.00007 -0.00003 2.03795 R22 2.62929 0.00004 -0.00042 0.00030 -0.00018 2.62911 R23 2.03803 -0.00003 0.00005 -0.00011 -0.00006 2.03797 R24 2.08564 0.00004 0.00001 -0.00005 -0.00004 2.08560 R25 2.06159 0.00005 0.00043 0.00012 0.00064 2.06222 R26 2.69981 0.00004 -0.00011 0.00025 0.00037 2.70018 R27 2.69925 0.00003 -0.00010 0.00013 0.00027 2.69951 A1 2.10578 0.00004 0.00016 0.00013 0.00027 2.10605 A2 2.06842 -0.00009 -0.00017 -0.00035 -0.00045 2.06797 A3 2.10875 0.00005 -0.00001 0.00021 0.00015 2.10890 A4 2.10551 0.00001 0.00011 0.00007 0.00016 2.10566 A5 2.06612 0.00002 0.00006 0.00006 0.00019 2.06631 A6 2.11145 -0.00003 -0.00018 -0.00013 -0.00037 2.11108 A7 2.10302 -0.00003 0.00001 0.00000 0.00002 2.10303 A8 2.10801 0.00000 -0.00019 0.00013 -0.00007 2.10794 A9 2.07000 0.00003 0.00013 -0.00009 0.00003 2.07004 A10 1.95276 0.00002 0.00027 0.00019 0.00046 1.95322 A11 1.89399 -0.00001 -0.00030 -0.00033 -0.00063 1.89336 A12 1.93468 0.00001 0.00028 0.00020 0.00048 1.93517 A13 1.91160 -0.00003 0.00000 -0.00028 -0.00028 1.91132 A14 1.91853 0.00000 -0.00015 0.00019 0.00004 1.91857 A15 1.84913 0.00001 -0.00013 0.00001 -0.00013 1.84900 A16 1.95305 0.00001 0.00026 0.00013 0.00040 1.95345 A17 1.91870 0.00001 -0.00019 0.00016 -0.00004 1.91867 A18 1.91178 -0.00003 0.00007 -0.00020 -0.00013 1.91165 A19 1.93452 0.00001 0.00029 0.00012 0.00041 1.93493 A20 1.89391 0.00000 -0.00030 -0.00022 -0.00052 1.89339 A21 1.84869 0.00001 -0.00015 -0.00001 -0.00017 1.84853 A22 2.10326 -0.00003 0.00002 -0.00001 0.00002 2.10329 A23 2.10804 -0.00001 -0.00020 0.00009 -0.00012 2.10792 A24 2.06988 0.00004 0.00012 -0.00006 0.00005 2.06993 A25 1.75157 0.00008 -0.00192 0.00094 -0.00095 1.75062 A26 2.49251 0.00012 -0.00010 0.00152 0.00141 2.49392 A27 0.76961 0.00005 0.00169 0.00105 0.00271 0.77231 A28 1.82007 -0.00002 -0.00243 -0.00017 -0.00257 1.81751 A29 2.54239 0.00002 -0.00011 0.00058 0.00044 2.54282 A30 0.77023 0.00005 0.00200 0.00097 0.00290 0.77313 A31 1.92574 -0.00004 0.00020 -0.00031 0.00009 1.92584 A32 2.31372 0.00003 -0.00088 0.00067 -0.00030 2.31342 A33 2.04244 0.00001 0.00070 -0.00036 0.00024 2.04268 A34 1.92575 0.00000 0.00011 0.00003 0.00037 1.92612 A35 2.31360 0.00002 -0.00082 0.00053 -0.00039 2.31321 A36 2.04257 -0.00002 0.00074 -0.00056 0.00007 2.04264 A37 1.94827 -0.00005 -0.00185 0.00073 -0.00114 1.94712 A38 1.90708 -0.00001 0.00035 -0.00061 -0.00030 1.90678 A39 1.90752 -0.00001 0.00040 -0.00073 -0.00036 1.90716 A40 1.91558 0.00008 0.00036 0.00061 0.00090 1.91648 A41 1.91524 0.00007 0.00041 0.00051 0.00085 1.91609 A42 1.86839 -0.00007 0.00041 -0.00058 0.00009 1.86848 A43 0.93618 -0.00004 0.00196 0.00069 0.00261 0.93880 A44 1.77045 -0.00007 -0.00120 -0.00081 -0.00193 1.76851 A45 1.75440 -0.00009 -0.00094 -0.00121 -0.00206 1.75234 A46 1.88101 0.00002 -0.00626 0.00058 -0.00581 1.87520 A47 1.66748 -0.00005 -0.00121 -0.00040 -0.00163 1.66585 A48 1.80758 0.00007 0.00060 0.00047 0.00165 1.80923 A49 1.87494 0.00004 -0.00674 0.00115 -0.00569 1.86925 A50 1.63668 -0.00006 -0.00075 -0.00049 -0.00128 1.63541 A51 1.80781 0.00005 0.00068 0.00029 0.00152 1.80933 D1 0.24240 -0.00002 -0.00107 -0.00039 -0.00145 0.24094 D2 -2.91534 -0.00004 -0.00187 -0.00080 -0.00265 -2.91798 D3 -2.92190 -0.00004 -0.00208 -0.00105 -0.00313 -2.92502 D4 0.20356 -0.00005 -0.00288 -0.00146 -0.00432 0.19924 D5 0.02969 0.00000 0.00036 0.00017 0.00052 0.03020 D6 3.10229 0.00001 -0.00060 0.00043 -0.00018 3.10211 D7 -3.08868 0.00002 0.00138 0.00086 0.00224 -3.08644 D8 -0.01608 0.00004 0.00043 0.00111 0.00154 -0.01454 D9 -0.99657 -0.00001 0.00136 0.00129 0.00268 -0.99389 D10 -0.73876 0.00004 0.00092 0.00382 0.00479 -0.73397 D11 2.12229 -0.00003 0.00035 0.00063 0.00101 2.12329 D12 2.38009 0.00002 -0.00008 0.00316 0.00312 2.38321 D13 0.03494 0.00000 0.00058 0.00000 0.00057 0.03551 D14 3.10499 0.00002 -0.00041 0.00062 0.00021 3.10520 D15 -3.09010 0.00002 0.00139 0.00042 0.00179 -3.08831 D16 -0.02004 0.00003 0.00041 0.00104 0.00143 -0.01862 D17 0.73474 0.00003 0.00299 -0.00001 0.00295 0.73768 D18 0.38802 -0.00002 0.00387 -0.00110 0.00276 0.39078 D19 -2.42305 0.00001 0.00219 -0.00042 0.00176 -2.42130 D20 -2.76977 -0.00004 0.00307 -0.00151 0.00157 -2.76820 D21 -0.52654 0.00002 0.00051 0.00054 0.00105 -0.52549 D22 1.58458 -0.00002 0.00048 0.00009 0.00057 1.58515 D23 -2.67486 -0.00001 0.00030 0.00001 0.00031 -2.67454 D24 2.68506 0.00000 0.00149 -0.00008 0.00141 2.68646 D25 -1.48701 -0.00003 0.00146 -0.00053 0.00093 -1.48608 D26 0.53674 -0.00002 0.00128 -0.00060 0.00067 0.53741 D27 0.73555 -0.00002 -0.00108 -0.00068 -0.00176 0.73379 D28 2.89310 0.00000 -0.00067 -0.00031 -0.00098 2.89212 D29 -1.36554 0.00000 -0.00092 -0.00036 -0.00128 -1.36682 D30 -1.36533 0.00001 -0.00088 -0.00020 -0.00108 -1.36641 D31 0.79222 0.00003 -0.00047 0.00017 -0.00030 0.79192 D32 2.81676 0.00002 -0.00072 0.00013 -0.00060 2.81616 D33 2.89299 0.00001 -0.00064 -0.00015 -0.00079 2.89220 D34 -1.23264 0.00003 -0.00022 0.00022 0.00000 -1.23265 D35 0.79190 0.00003 -0.00047 0.00017 -0.00030 0.79160 D36 -0.52156 0.00001 0.00073 0.00038 0.00111 -0.52045 D37 2.68754 0.00001 0.00167 0.00013 0.00180 2.68933 D38 -2.67019 0.00000 0.00058 -0.00001 0.00057 -2.66962 D39 0.53891 -0.00001 0.00152 -0.00026 0.00126 0.54017 D40 1.58992 -0.00002 0.00078 0.00006 0.00085 1.59076 D41 -1.48417 -0.00003 0.00173 -0.00019 0.00154 -1.48264 D42 0.87967 0.00007 0.00104 -0.00033 0.00054 0.88021 D43 2.53290 0.00000 0.00097 -0.00116 -0.00027 2.53263 D44 -2.03860 0.00006 0.00032 0.00115 0.00130 -2.03731 D45 -0.38537 0.00000 0.00025 0.00032 0.00048 -0.38489 D46 1.75860 -0.00001 0.00096 -0.00311 -0.00198 1.75661 D47 -0.08284 -0.00005 0.00107 -0.00342 -0.00228 -0.08512 D48 2.12732 0.00005 -0.00017 0.00012 0.00010 2.12742 D49 0.28589 0.00001 -0.00006 -0.00019 -0.00020 0.28569 D50 -0.80853 -0.00001 -0.00211 0.00020 -0.00179 -0.81032 D51 -2.49335 0.00002 -0.00150 0.00027 -0.00113 -2.49449 D52 2.05422 -0.00003 -0.00089 -0.00014 -0.00091 2.05331 D53 0.36940 0.00000 -0.00028 -0.00006 -0.00025 0.36915 D54 -1.63632 -0.00001 -0.00150 0.00064 -0.00096 -1.63728 D55 0.21680 0.00005 -0.00196 0.00111 -0.00090 0.21590 D56 -2.12894 -0.00006 0.00058 -0.00046 0.00001 -2.12894 D57 -0.27583 -0.00001 0.00012 0.00000 0.00007 -0.27576 D58 0.00001 0.00000 0.00013 0.00003 0.00015 0.00016 D59 -3.08458 0.00001 -0.00101 0.00002 -0.00096 -3.08554 D60 3.08394 -0.00001 0.00106 -0.00002 0.00101 3.08495 D61 -0.00065 0.00000 -0.00007 -0.00003 -0.00010 -0.00075 D62 1.51503 -0.00002 0.00207 -0.00030 0.00178 1.51681 D63 -0.23842 0.00001 0.00507 -0.00021 0.00472 -0.23370 D64 -1.57890 -0.00002 0.00133 -0.00030 0.00108 -1.57781 D65 2.95084 0.00001 0.00433 -0.00021 0.00402 2.95486 D66 -1.47967 0.00003 -0.00268 0.00027 -0.00244 -1.48211 D67 0.23847 -0.00001 -0.00527 0.00017 -0.00495 0.23352 D68 1.61479 0.00002 -0.00178 0.00031 -0.00154 1.61326 D69 -2.95025 -0.00001 -0.00436 0.00021 -0.00405 -2.95430 D70 2.67996 0.00003 -0.00084 -0.00054 -0.00138 2.67859 D71 -2.64827 -0.00003 0.00095 -0.00004 0.00089 -2.64737 D72 -1.48609 0.00003 -0.00137 -0.00041 -0.00189 -1.48799 D73 -0.53114 -0.00003 0.00042 0.00008 0.00038 -0.53076 D74 0.56251 0.00002 -0.00041 -0.00045 -0.00075 0.56176 D75 1.51746 -0.00003 0.00138 0.00004 0.00152 1.51899 D76 2.68455 0.00002 -0.00230 0.00114 -0.00115 2.68339 D77 -1.68209 0.00003 -0.00911 0.00172 -0.00739 -1.68949 D78 0.54285 0.00004 -0.00045 0.00024 -0.00012 0.54272 D79 2.45939 0.00005 -0.00726 0.00081 -0.00636 2.45303 D80 -1.53480 -0.00004 -0.00138 -0.00037 -0.00169 -1.53649 D81 0.38174 -0.00002 -0.00819 0.00020 -0.00793 0.37381 D82 -2.69992 0.00000 0.00198 -0.00048 0.00151 -2.69841 D83 1.68178 -0.00003 0.00913 -0.00158 0.00756 1.68933 D84 -0.55816 -0.00003 0.00020 0.00029 0.00040 -0.55775 D85 -2.45964 -0.00006 0.00735 -0.00081 0.00645 -2.45319 D86 1.51971 0.00006 0.00110 0.00096 0.00201 1.52172 D87 -0.38177 0.00003 0.00825 -0.00014 0.00805 -0.37372 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.024243 0.001800 NO RMS Displacement 0.004980 0.001200 NO Predicted change in Energy=-2.797191D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.099680 -0.691066 -0.280576 2 6 0 1.114940 0.763707 -0.080117 3 6 0 2.277873 1.431256 0.004068 4 6 0 3.594013 0.702753 -0.151950 5 6 0 3.503553 -0.756857 0.330192 6 6 0 2.216733 -1.418196 -0.109950 7 1 0 0.159267 -1.168156 -0.547392 8 1 0 0.163602 1.287232 -0.018260 9 1 0 2.291738 2.513172 0.118795 10 1 0 3.880282 0.721845 -1.217687 11 1 0 4.374006 -1.322053 -0.023699 12 1 0 2.199213 -2.500324 -0.222264 13 1 0 4.395449 1.224539 0.384531 14 1 0 3.552218 -0.785007 1.432553 15 6 0 -3.125175 0.845005 -0.703086 16 6 0 -3.147872 -0.454012 -0.987950 17 6 0 -2.388836 -0.241201 1.084259 18 1 0 -3.222708 -0.381872 1.793427 19 1 0 -1.421200 -0.365787 1.573192 20 8 0 -2.475632 1.063353 0.507813 21 8 0 -2.515132 -1.180729 0.015613 22 1 0 -3.463374 1.715785 -1.241962 23 1 0 -3.511562 -1.007554 -1.839047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468598 0.000000 3 C 2.444056 1.343549 0.000000 4 C 2.860240 2.480863 1.512377 0.000000 5 C 2.481123 2.861108 2.529128 1.539839 0.000000 6 C 1.343742 2.444492 2.852388 2.529247 1.512283 7 H 1.087742 2.205391 3.398462 3.931177 3.481891 8 H 2.204249 1.087634 2.119288 3.482414 3.931284 9 H 3.442040 2.117793 1.088070 2.246518 3.493748 10 H 3.256723 2.990474 2.136274 1.103680 2.173572 11 H 3.344450 3.869766 3.460529 2.173632 1.096529 12 H 2.117968 3.442346 3.938875 3.494297 2.246372 13 H 3.869626 3.345147 2.161391 1.096527 2.173559 14 H 2.993089 3.259909 2.928540 2.173897 1.103794 15 C 4.515243 4.286405 5.480573 6.743254 6.897366 16 C 4.312571 4.525325 5.828983 6.891300 6.787538 17 C 3.772916 3.826493 5.073667 6.181726 5.962781 18 H 4.804178 4.861862 6.061817 7.171373 6.893784 19 H 3.145965 3.231283 4.401665 5.410199 5.094230 20 O 4.059852 3.650706 4.794260 6.116038 6.252629 21 O 3.659831 4.119152 5.458525 6.395095 6.041788 22 H 5.247728 4.818433 5.881791 7.212564 7.558022 23 H 4.877760 5.256968 6.546940 7.500709 7.347127 6 7 8 9 10 6 C 0.000000 7 H 2.118264 0.000000 8 H 3.397514 2.511759 0.000000 9 H 3.938732 4.306206 2.459812 0.000000 10 H 2.928183 4.226979 3.946137 2.741990 0.000000 11 H 2.161136 4.249937 4.953373 4.366360 2.418035 12 H 1.088081 2.457999 4.304754 5.025935 3.768187 13 H 3.460544 4.953656 4.251435 2.481288 1.756474 14 H 2.136297 3.947037 4.228682 3.767327 3.066269 15 C 5.831798 3.855466 3.388304 5.727234 7.025411 16 C 5.520827 3.411930 3.864982 6.294317 7.129542 17 C 4.901298 3.164547 3.172789 5.516018 6.747462 18 H 5.855283 4.187533 4.187507 6.449402 7.793425 19 H 4.144284 2.763793 2.788690 4.918291 6.089143 20 O 5.343970 3.610511 2.700450 4.998113 6.594818 21 O 4.739484 2.733047 3.642471 6.063131 6.785436 22 H 6.585356 4.682208 3.851760 5.967311 7.410654 23 H 5.997647 3.894759 4.699802 7.064485 7.616841 11 12 13 14 15 11 H 0.000000 12 H 2.481426 0.000000 13 H 2.579194 4.366492 0.000000 14 H 1.756253 2.740685 2.418194 0.000000 15 C 7.835523 6.306466 7.608333 7.197601 0.000000 16 C 7.632950 5.776243 7.848753 7.131592 1.330078 17 C 6.937711 5.278336 6.975997 5.976048 2.217349 18 H 7.867398 6.160201 7.912134 6.796497 2.783400 19 H 6.086782 4.570263 6.146174 4.993036 3.090467 20 O 7.272566 5.923427 6.874077 6.372327 1.391351 21 O 6.890700 4.901323 7.326496 6.243161 2.234341 22 H 8.493359 7.133039 8.040392 7.913629 1.078436 23 H 8.097937 6.120073 8.511601 7.787803 2.207188 16 17 18 19 20 16 C 0.000000 17 C 2.217087 0.000000 18 H 2.783318 1.103653 0.000000 19 H 3.090086 1.091282 1.814991 0.000000 20 O 2.234191 1.428875 2.073547 2.071062 0.000000 21 O 1.391264 1.428519 2.073513 2.070476 2.297765 22 H 2.207279 3.224241 3.697522 4.053210 2.112585 23 H 1.078446 3.223900 3.697267 4.052759 3.296901 21 22 23 21 O 0.000000 22 H 3.297037 0.000000 23 H 2.112493 2.788442 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092334 -0.688053 -0.290866 2 6 0 1.107265 0.766060 -0.085654 3 6 0 2.269707 1.436578 -0.020403 4 6 0 3.584769 0.712310 -0.202973 5 6 0 3.507140 -0.749193 0.275655 6 6 0 2.214310 -1.412627 -0.143208 7 1 0 0.148514 -1.166862 -0.542119 8 1 0 0.155784 1.286699 -0.004606 9 1 0 2.282699 2.518128 0.097819 10 1 0 3.851458 0.735863 -1.273689 11 1 0 4.372527 -1.310727 -0.096045 12 1 0 2.197708 -2.494408 -0.258951 13 1 0 4.394442 1.234499 0.320592 14 1 0 3.576022 -0.780990 1.376838 15 6 0 -3.143734 0.837597 -0.630776 16 6 0 -3.168071 -0.460493 -0.919700 17 6 0 -2.371874 -0.252666 1.139025 18 1 0 -3.192257 -0.398109 1.862813 19 1 0 -1.395126 -0.376213 1.609764 20 8 0 -2.472770 1.053609 0.568808 21 8 0 -2.515104 -1.188872 0.069600 22 1 0 -3.494114 1.709269 -1.160348 23 1 0 -3.545736 -1.012129 -1.765935 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4785645 0.4498153 0.4138406 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 569.8088189918 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= 1.38D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000266 0.000058 -0.000050 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.532628004 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0094 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 0.000052567 0.000059426 -0.000117821 2 6 -0.000044892 -0.000126336 -0.000066368 3 6 0.000037795 0.000051663 -0.000018161 4 6 0.000014100 -0.000018534 0.000056678 5 6 0.000034001 0.000019516 -0.000049901 6 6 0.000025653 -0.000042123 0.000018894 7 1 -0.000218846 0.000113294 0.000312281 8 1 -0.000149328 -0.000060809 0.000121637 9 1 -0.000009486 -0.000014236 0.000032667 10 1 -0.000012454 -0.000033794 -0.000042229 11 1 -0.000000894 -0.000003148 0.000015124 12 1 -0.000003229 0.000014134 -0.000034778 13 1 0.000000968 0.000003568 -0.000017176 14 1 -0.000021227 0.000030930 0.000034692 15 6 -0.000090763 0.000042596 0.000026041 16 6 -0.000133486 -0.000086601 0.000000678 17 6 -0.000073353 0.000040791 -0.000074914 18 1 -0.000023895 -0.000002280 0.000024233 19 1 0.000026350 -0.000018899 -0.000051983 20 8 0.000263940 0.000079618 -0.000064967 21 8 0.000265204 -0.000020851 -0.000208570 22 1 0.000032937 0.000018873 0.000060632 23 1 0.000028337 -0.000046798 0.000043311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312281 RMS 0.000087121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126087 RMS 0.000032785 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -5.28D-06 DEPred=-2.80D-06 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 4.08D-02 DXNew= 2.2234D+00 1.2233D-01 Trust test= 1.89D+00 RLast= 4.08D-02 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00236 0.00311 0.00523 0.00600 0.01012 Eigenvalues --- 0.01117 0.01494 0.01545 0.01633 0.01772 Eigenvalues --- 0.01864 0.02106 0.02178 0.02466 0.02751 Eigenvalues --- 0.03362 0.03731 0.03787 0.04158 0.04988 Eigenvalues --- 0.05463 0.05918 0.05950 0.06492 0.07136 Eigenvalues --- 0.09071 0.09323 0.09478 0.11894 0.12017 Eigenvalues --- 0.13216 0.15204 0.15770 0.15956 0.15961 Eigenvalues --- 0.16017 0.16973 0.20405 0.20548 0.21223 Eigenvalues --- 0.25540 0.27211 0.27801 0.30080 0.30315 Eigenvalues --- 0.30919 0.31487 0.32014 0.32401 0.32516 Eigenvalues --- 0.32894 0.33303 0.34117 0.35066 0.35177 Eigenvalues --- 0.35247 0.37426 0.38062 0.40208 0.43987 Eigenvalues --- 0.53655 0.55089 0.56316 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.09882934D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.90570 -0.40575 -0.62624 0.08151 0.04478 Iteration 1 RMS(Cart)= 0.00395644 RMS(Int)= 0.00002363 Iteration 2 RMS(Cart)= 0.00002038 RMS(Int)= 0.00001843 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77525 -0.00010 -0.00105 0.00012 -0.00091 2.77433 R2 2.53930 0.00003 0.00018 -0.00003 0.00014 2.53944 R3 2.05553 -0.00001 -0.00024 0.00015 -0.00009 2.05544 R4 2.53894 0.00004 0.00028 0.00000 0.00027 2.53921 R5 2.05533 0.00002 -0.00009 0.00022 0.00014 2.05548 R6 2.85798 0.00002 -0.00036 0.00009 -0.00027 2.85771 R7 2.05615 -0.00001 -0.00004 -0.00002 -0.00006 2.05609 R8 2.90987 -0.00004 0.00016 -0.00017 0.00000 2.90988 R9 2.08565 0.00004 0.00038 0.00004 0.00042 2.08607 R10 2.07214 -0.00001 0.00005 -0.00008 -0.00002 2.07211 R11 2.85780 0.00002 -0.00036 0.00010 -0.00026 2.85754 R12 2.07214 0.00000 0.00008 -0.00008 0.00000 2.07213 R13 2.08587 0.00003 0.00037 0.00003 0.00040 2.08627 R14 2.05618 -0.00001 -0.00004 -0.00002 -0.00006 2.05612 R15 5.22281 -0.00013 -0.00807 -0.01047 -0.01857 5.20424 R16 5.16471 -0.00012 -0.01089 -0.01229 -0.02317 5.14154 R17 5.26986 -0.00006 -0.00835 -0.00651 -0.01487 5.25499 R18 5.10311 -0.00010 -0.01159 -0.01071 -0.02229 5.08082 R19 2.51348 0.00012 0.00039 -0.00012 0.00023 2.51372 R20 2.62927 0.00000 -0.00019 0.00016 -0.00005 2.62923 R21 2.03795 -0.00003 -0.00010 -0.00001 -0.00011 2.03784 R22 2.62911 -0.00004 -0.00026 0.00017 -0.00011 2.62900 R23 2.03797 -0.00002 -0.00011 -0.00001 -0.00012 2.03785 R24 2.08560 0.00003 0.00036 -0.00005 0.00031 2.08591 R25 2.06222 -0.00002 0.00001 0.00021 0.00022 2.06244 R26 2.70018 -0.00001 -0.00009 -0.00004 -0.00010 2.70009 R27 2.69951 0.00005 -0.00008 -0.00006 -0.00011 2.69940 A1 2.10605 0.00002 0.00051 -0.00008 0.00044 2.10649 A2 2.06797 -0.00005 -0.00103 -0.00010 -0.00113 2.06684 A3 2.10890 0.00003 0.00048 0.00016 0.00064 2.10954 A4 2.10566 0.00000 0.00035 -0.00011 0.00025 2.10591 A5 2.06631 0.00000 -0.00008 0.00004 -0.00003 2.06629 A6 2.11108 0.00000 -0.00031 0.00006 -0.00026 2.11082 A7 2.10303 -0.00001 -0.00005 -0.00009 -0.00011 2.10292 A8 2.10794 -0.00001 -0.00001 0.00007 0.00005 2.10798 A9 2.07004 0.00002 0.00003 0.00000 0.00002 2.07005 A10 1.95322 0.00000 0.00077 -0.00026 0.00055 1.95377 A11 1.89336 0.00001 -0.00115 0.00035 -0.00080 1.89257 A12 1.93517 0.00000 0.00085 -0.00014 0.00069 1.93586 A13 1.91132 -0.00002 -0.00061 0.00026 -0.00036 1.91096 A14 1.91857 0.00000 0.00024 -0.00022 0.00000 1.91857 A15 1.84900 0.00001 -0.00020 0.00005 -0.00015 1.84885 A16 1.95345 0.00000 0.00066 -0.00025 0.00044 1.95389 A17 1.91867 0.00000 0.00010 -0.00021 -0.00012 1.91855 A18 1.91165 -0.00002 -0.00037 0.00026 -0.00011 1.91154 A19 1.93493 0.00000 0.00080 -0.00017 0.00062 1.93554 A20 1.89339 0.00001 -0.00102 0.00033 -0.00069 1.89270 A21 1.84853 0.00001 -0.00026 0.00007 -0.00018 1.84834 A22 2.10329 -0.00001 -0.00003 -0.00009 -0.00010 2.10319 A23 2.10792 -0.00001 -0.00007 0.00006 -0.00002 2.10791 A24 2.06993 0.00002 0.00006 0.00001 0.00006 2.06998 A25 1.75062 0.00007 0.00160 0.00140 0.00299 1.75360 A26 2.49392 0.00010 0.00279 0.00233 0.00510 2.49902 A27 0.77231 0.00002 0.00176 0.00177 0.00353 0.77585 A28 1.81751 0.00003 -0.00119 0.00015 -0.00104 1.81647 A29 2.54282 0.00003 0.00093 0.00088 0.00182 2.54464 A30 0.77313 0.00000 0.00182 0.00134 0.00315 0.77628 A31 1.92584 0.00001 -0.00013 -0.00008 -0.00018 1.92566 A32 2.31342 0.00006 -0.00023 0.00050 0.00025 2.31367 A33 2.04268 -0.00007 0.00033 -0.00042 -0.00010 2.04258 A34 1.92612 -0.00003 -0.00020 0.00005 -0.00011 1.92601 A35 2.31321 0.00008 -0.00012 0.00042 0.00028 2.31349 A36 2.04264 -0.00005 0.00031 -0.00048 -0.00019 2.04245 A37 1.94712 -0.00003 -0.00166 0.00072 -0.00094 1.94618 A38 1.90678 0.00001 -0.00004 -0.00026 -0.00030 1.90648 A39 1.90716 0.00002 0.00001 -0.00035 -0.00035 1.90682 A40 1.91648 -0.00001 0.00100 -0.00003 0.00095 1.91743 A41 1.91609 -0.00001 0.00102 -0.00011 0.00089 1.91698 A42 1.86848 0.00002 -0.00029 0.00000 -0.00023 1.86825 A43 0.93880 -0.00002 0.00075 0.00167 0.00241 0.94121 A44 1.76851 0.00000 -0.00218 -0.00095 -0.00312 1.76540 A45 1.75234 -0.00001 -0.00257 -0.00164 -0.00418 1.74816 A46 1.87520 0.00003 0.00115 0.00089 0.00202 1.87723 A47 1.66585 0.00000 -0.00088 0.00029 -0.00060 1.66525 A48 1.80923 -0.00003 -0.00005 -0.00027 -0.00022 1.80902 A49 1.86925 0.00006 0.00174 0.00212 0.00383 1.87308 A50 1.63541 -0.00002 -0.00072 -0.00018 -0.00092 1.63449 A51 1.80933 0.00000 0.00005 -0.00036 -0.00020 1.80913 D1 0.24094 0.00000 -0.00232 0.00049 -0.00182 0.23912 D2 -2.91798 0.00000 -0.00439 0.00030 -0.00408 -2.92206 D3 -2.92502 -0.00001 -0.00434 0.00001 -0.00433 -2.92935 D4 0.19924 -0.00002 -0.00641 -0.00018 -0.00659 0.19266 D5 0.03020 -0.00001 0.00070 -0.00002 0.00068 0.03088 D6 3.10211 0.00000 0.00016 -0.00044 -0.00028 3.10183 D7 -3.08644 0.00001 0.00279 0.00048 0.00327 -3.08317 D8 -0.01454 0.00002 0.00225 0.00006 0.00231 -0.01223 D9 -0.99389 0.00001 0.00381 0.00132 0.00511 -0.98878 D10 -0.73397 0.00003 0.00706 0.00573 0.01282 -0.72115 D11 2.12329 -0.00001 0.00178 0.00083 0.00259 2.12589 D12 2.38321 0.00001 0.00504 0.00524 0.01030 2.39352 D13 0.03551 0.00000 0.00086 -0.00001 0.00085 0.03636 D14 3.10520 0.00000 0.00041 -0.00036 0.00004 3.10524 D15 -3.08831 0.00001 0.00298 0.00019 0.00316 -3.08514 D16 -0.01862 0.00001 0.00252 -0.00017 0.00236 -0.01626 D17 0.73768 -0.00002 0.00387 -0.00233 0.00155 0.73923 D18 0.39078 -0.00003 0.00444 -0.00495 -0.00051 0.39027 D19 -2.42130 -0.00002 0.00180 -0.00252 -0.00071 -2.42201 D20 -2.76820 -0.00003 0.00237 -0.00515 -0.00277 -2.77097 D21 -0.52549 -0.00001 0.00191 -0.00087 0.00103 -0.52446 D22 1.58515 -0.00002 0.00087 -0.00047 0.00040 1.58555 D23 -2.67454 -0.00001 0.00044 -0.00029 0.00014 -2.67441 D24 2.68646 -0.00001 0.00235 -0.00053 0.00182 2.68829 D25 -1.48608 -0.00003 0.00131 -0.00013 0.00119 -1.48489 D26 0.53741 -0.00001 0.00088 0.00005 0.00093 0.53834 D27 0.73379 0.00001 -0.00315 0.00124 -0.00191 0.73188 D28 2.89212 0.00001 -0.00159 0.00069 -0.00090 2.89123 D29 -1.36682 0.00001 -0.00206 0.00081 -0.00125 -1.36807 D30 -1.36641 0.00001 -0.00181 0.00079 -0.00102 -1.36743 D31 0.79192 0.00001 -0.00024 0.00024 0.00000 0.79192 D32 2.81616 0.00001 -0.00071 0.00035 -0.00036 2.81580 D33 2.89220 0.00000 -0.00135 0.00071 -0.00064 2.89157 D34 -1.23265 0.00001 0.00021 0.00016 0.00038 -1.23227 D35 0.79160 0.00001 -0.00026 0.00028 0.00002 0.79162 D36 -0.52045 0.00000 0.00209 -0.00087 0.00122 -0.51924 D37 2.68933 -0.00001 0.00262 -0.00045 0.00216 2.69149 D38 -2.66962 -0.00001 0.00091 -0.00029 0.00061 -2.66901 D39 0.54017 -0.00001 0.00143 0.00012 0.00155 0.54172 D40 1.59076 -0.00002 0.00137 -0.00048 0.00089 1.59166 D41 -1.48264 -0.00002 0.00189 -0.00006 0.00184 -1.48080 D42 0.88021 0.00002 0.00007 -0.00106 -0.00099 0.87922 D43 2.53263 0.00000 -0.00147 -0.00218 -0.00363 2.52899 D44 -2.03731 0.00000 0.00162 0.00161 0.00319 -2.03412 D45 -0.38489 -0.00002 0.00009 0.00049 0.00055 -0.38434 D46 1.75661 -0.00002 -0.00374 -0.00602 -0.00975 1.74687 D47 -0.08512 -0.00001 -0.00390 -0.00590 -0.00981 -0.09492 D48 2.12742 0.00000 0.00022 -0.00038 -0.00013 2.12729 D49 0.28569 0.00000 0.00006 -0.00026 -0.00019 0.28550 D50 -0.81032 0.00001 -0.00172 0.00148 -0.00023 -0.81056 D51 -2.49449 0.00001 -0.00093 0.00132 0.00041 -2.49408 D52 2.05331 0.00002 -0.00035 0.00017 -0.00017 2.05315 D53 0.36915 0.00002 0.00044 0.00001 0.00047 0.36963 D54 -1.63728 0.00001 -0.00208 0.00302 0.00093 -1.63635 D55 0.21590 -0.00001 -0.00213 0.00300 0.00087 0.21677 D56 -2.12894 0.00001 -0.00039 -0.00012 -0.00052 -2.12946 D57 -0.27576 -0.00001 -0.00044 -0.00013 -0.00058 -0.27634 D58 0.00016 0.00000 0.00026 -0.00008 0.00018 0.00034 D59 -3.08554 0.00003 0.00064 0.00004 0.00069 -3.08485 D60 3.08495 -0.00003 -0.00049 -0.00011 -0.00061 3.08435 D61 -0.00075 0.00000 -0.00010 0.00001 -0.00009 -0.00084 D62 1.51681 -0.00003 -0.00119 -0.00032 -0.00151 1.51530 D63 -0.23370 -0.00004 -0.00056 -0.00081 -0.00139 -0.23509 D64 -1.57781 -0.00001 -0.00056 -0.00032 -0.00087 -1.57869 D65 2.95486 -0.00002 0.00007 -0.00081 -0.00076 2.95411 D66 -1.48211 0.00005 0.00044 0.00063 0.00107 -1.48104 D67 0.23352 0.00004 0.00016 0.00093 0.00112 0.23464 D68 1.61326 0.00002 0.00011 0.00055 0.00066 1.61391 D69 -2.95430 0.00002 -0.00017 0.00085 0.00071 -2.95360 D70 2.67859 0.00001 -0.00047 -0.00116 -0.00163 2.67696 D71 -2.64737 -0.00001 -0.00019 0.00028 0.00010 -2.64727 D72 -1.48799 0.00000 -0.00093 -0.00103 -0.00199 -1.48997 D73 -0.53076 -0.00002 -0.00065 0.00041 -0.00026 -0.53102 D74 0.56176 0.00001 -0.00008 -0.00112 -0.00118 0.56059 D75 1.51899 -0.00001 0.00020 0.00032 0.00055 1.51954 D76 2.68339 -0.00001 -0.00013 0.00101 0.00087 2.68426 D77 -1.68949 0.00003 0.00080 0.00197 0.00278 -1.68671 D78 0.54272 0.00003 0.00132 0.00030 0.00163 0.54435 D79 2.45303 0.00006 0.00225 0.00127 0.00353 2.45657 D80 -1.53649 0.00003 -0.00029 0.00045 0.00017 -1.53632 D81 0.37381 0.00007 0.00065 0.00142 0.00207 0.37589 D82 -2.69841 0.00002 0.00089 0.00017 0.00106 -2.69736 D83 1.68933 -0.00004 -0.00071 -0.00194 -0.00265 1.68668 D84 -0.55775 -0.00001 -0.00051 0.00076 0.00023 -0.55752 D85 -2.45319 -0.00007 -0.00211 -0.00134 -0.00347 -2.45666 D86 1.52172 -0.00002 0.00108 0.00066 0.00173 1.52345 D87 -0.37372 -0.00007 -0.00052 -0.00144 -0.00198 -0.37570 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.018588 0.001800 NO RMS Displacement 0.003961 0.001200 NO Predicted change in Energy=-5.341887D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096681 -0.692863 -0.276207 2 6 0 1.110930 0.761458 -0.075941 3 6 0 2.273347 1.430409 0.006542 4 6 0 3.589856 0.703498 -0.152408 5 6 0 3.502282 -0.757065 0.327375 6 6 0 2.214880 -1.419240 -0.109326 7 1 0 0.154934 -1.170240 -0.537556 8 1 0 0.159158 1.284445 -0.014868 9 1 0 2.286194 2.512312 0.121210 10 1 0 3.873635 0.724417 -1.219007 11 1 0 4.372608 -1.320486 -0.029642 12 1 0 2.197690 -2.501368 -0.221378 13 1 0 4.392190 1.225186 0.382800 14 1 0 3.553996 -0.787006 1.429762 15 6 0 -3.119974 0.845738 -0.705052 16 6 0 -3.142674 -0.453558 -0.989218 17 6 0 -2.384041 -0.239523 1.082725 18 1 0 -3.219588 -0.379339 1.790343 19 1 0 -1.417870 -0.364583 1.574681 20 8 0 -2.469531 1.064602 0.505243 21 8 0 -2.509259 -1.179484 0.014414 22 1 0 -3.458062 1.716328 -1.244188 23 1 0 -3.506308 -1.007806 -1.839799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468114 0.000000 3 C 2.443926 1.343694 0.000000 4 C 2.860257 2.480782 1.512236 0.000000 5 C 2.480998 2.861318 2.529478 1.539840 0.000000 6 C 1.343816 2.444435 2.852603 2.529513 1.512148 7 H 1.087694 2.204195 3.398101 3.931656 3.481890 8 H 2.203858 1.087711 2.119330 3.482255 3.932095 9 H 3.441806 2.117924 1.088038 2.246377 3.494310 10 H 3.257151 2.990069 2.135724 1.103903 2.173474 11 H 3.344608 3.869777 3.460582 2.173542 1.096526 12 H 2.117999 3.442126 3.939105 3.494861 2.246261 13 H 3.869571 3.345467 2.161754 1.096516 2.173551 14 H 2.992924 3.260897 2.929598 2.173971 1.104005 15 C 4.509033 4.278251 5.471391 6.734052 6.891238 16 C 4.305552 4.517022 5.820151 6.882295 6.780927 17 C 3.763992 3.815664 5.063408 6.172704 5.957113 18 H 4.795738 4.851580 6.052229 7.163473 6.889594 19 H 3.139509 3.222941 4.393875 5.403790 5.090944 20 O 4.051816 3.639969 4.783034 6.105659 6.246012 21 O 3.650213 4.108672 5.448388 6.385346 6.034485 22 H 5.242792 4.811680 5.873255 7.203537 7.552078 23 H 4.871500 5.249799 6.538982 7.492089 7.340290 6 7 8 9 10 6 C 0.000000 7 H 2.118669 0.000000 8 H 3.397767 2.509720 0.000000 9 H 3.938951 4.305511 2.459767 0.000000 10 H 2.928844 4.228811 3.944734 2.740934 0.000000 11 H 2.161456 4.250802 4.953689 4.366488 2.417683 12 H 1.088050 2.458602 4.304723 5.026151 3.769582 13 H 3.460615 4.953732 4.252083 2.482004 1.756546 14 H 2.135825 3.945989 4.231169 3.768969 3.066357 15 C 5.826292 3.849318 3.379575 5.717239 7.013518 16 C 5.514538 3.404680 3.856437 6.285065 7.118217 17 C 4.895180 3.152449 3.161494 5.505288 6.736888 18 H 5.850092 4.175169 4.176469 6.439044 7.783848 19 H 4.140658 2.753968 2.780822 4.910111 6.081993 20 O 5.337684 3.601356 2.688653 4.986007 6.582137 21 O 4.731836 2.720786 3.632114 6.052861 6.774031 22 H 6.580423 4.678177 3.844741 5.957715 7.398534 23 H 5.991311 3.889334 4.692593 7.056194 7.605889 11 12 13 14 15 11 H 0.000000 12 H 2.482240 0.000000 13 H 2.578941 4.366700 0.000000 14 H 1.756299 2.739501 2.418184 0.000000 15 C 7.828632 6.301953 7.600001 7.194801 0.000000 16 C 7.625733 5.770839 7.840586 7.127976 1.330202 17 C 6.932397 5.273412 6.967967 5.973312 2.217101 18 H 7.863812 6.156048 7.905368 6.795415 2.781678 19 H 6.084178 4.567707 6.140418 4.991883 3.091799 20 O 7.265646 5.918368 6.864692 6.369150 1.391327 21 O 6.883451 4.894725 7.317659 6.238614 2.234308 22 H 8.486268 7.128999 8.032108 7.911109 1.078377 23 H 8.090226 6.114377 8.503674 7.783745 2.207382 16 17 18 19 20 16 C 0.000000 17 C 2.216818 0.000000 18 H 2.781616 1.103817 0.000000 19 H 3.091350 1.091397 1.814640 0.000000 20 O 2.234132 1.428824 2.073412 2.071777 0.000000 21 O 1.391208 1.428459 2.073337 2.071142 2.297480 22 H 2.207462 3.223880 3.695547 4.054454 2.112450 23 H 1.078383 3.223490 3.695283 4.053885 3.296817 21 22 23 21 O 0.000000 22 H 3.296974 0.000000 23 H 2.112271 2.788905 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.088786 -0.689681 -0.286314 2 6 0 1.102201 0.764115 -0.082214 3 6 0 2.263847 1.436545 -0.019532 4 6 0 3.579437 0.714290 -0.205084 5 6 0 3.505426 -0.747876 0.272095 6 6 0 2.212183 -1.412943 -0.142391 7 1 0 0.143831 -1.169335 -0.531402 8 1 0 0.150096 1.283885 -0.001907 9 1 0 2.275431 2.518160 0.097951 10 1 0 3.843190 0.739084 -1.276729 11 1 0 4.370702 -1.307517 -0.102698 12 1 0 2.196306 -2.494805 -0.257177 13 1 0 4.389979 1.237046 0.316542 14 1 0 3.577803 -0.780720 1.373236 15 6 0 -3.139953 0.836626 -0.632035 16 6 0 -3.163870 -0.461941 -0.919420 17 6 0 -2.367369 -0.251251 1.138608 18 1 0 -3.189119 -0.395705 1.861292 19 1 0 -1.391795 -0.374591 1.612094 20 8 0 -2.467723 1.054197 0.566531 21 8 0 -2.509552 -1.188630 0.070151 22 1 0 -3.490781 1.707629 -1.162292 23 1 0 -3.541575 -1.014978 -1.764641 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4797537 0.4511423 0.4149238 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 570.1251276903 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= 1.38D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000332 -0.000077 -0.000139 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.532637347 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0094 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 0.000002752 -0.000153829 -0.000012638 2 6 0.000085537 0.000271519 -0.000132547 3 6 -0.000092576 -0.000028933 0.000023576 4 6 0.000089697 -0.000068311 -0.000150305 5 6 0.000069278 0.000058961 0.000146399 6 6 -0.000072153 0.000000923 -0.000035199 7 1 -0.000153313 0.000008447 0.000154633 8 1 -0.000085726 -0.000100622 0.000231033 9 1 -0.000008224 0.000009445 0.000004918 10 1 -0.000009026 -0.000030774 0.000071418 11 1 -0.000020553 -0.000022087 -0.000001498 12 1 -0.000002971 -0.000008702 -0.000014161 13 1 -0.000018877 0.000022695 0.000001112 14 1 -0.000002519 0.000037327 -0.000070630 15 6 -0.000054434 -0.000107845 -0.000009983 16 6 -0.000120330 0.000055926 0.000019824 17 6 -0.000284611 0.000010484 0.000121849 18 1 0.000008511 0.000013236 -0.000038110 19 1 0.000018717 0.000032030 -0.000244042 20 8 0.000309505 0.000069844 0.000031494 21 8 0.000334611 -0.000061288 -0.000124775 22 1 0.000008171 0.000038312 0.000028027 23 1 -0.000001466 -0.000046758 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334611 RMS 0.000105344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126207 RMS 0.000034589 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -9.34D-06 DEPred=-5.34D-06 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 4.97D-02 DXNew= 2.2234D+00 1.4917D-01 Trust test= 1.75D+00 RLast= 4.97D-02 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00151 0.00320 0.00360 0.00624 0.00912 Eigenvalues --- 0.01130 0.01295 0.01545 0.01632 0.01803 Eigenvalues --- 0.01861 0.02114 0.02176 0.02466 0.02759 Eigenvalues --- 0.03369 0.03720 0.03783 0.04282 0.04991 Eigenvalues --- 0.05463 0.05946 0.06332 0.06499 0.07139 Eigenvalues --- 0.09074 0.09327 0.09496 0.11928 0.12237 Eigenvalues --- 0.13889 0.14922 0.15671 0.15954 0.15961 Eigenvalues --- 0.15964 0.17016 0.20411 0.20620 0.21225 Eigenvalues --- 0.25529 0.27373 0.27837 0.30150 0.30349 Eigenvalues --- 0.30913 0.31476 0.32050 0.32402 0.32893 Eigenvalues --- 0.33054 0.33357 0.34170 0.35174 0.35178 Eigenvalues --- 0.36139 0.37428 0.38476 0.40196 0.44067 Eigenvalues --- 0.53676 0.55158 0.56891 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.13774161D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.53453 -4.24200 1.18607 0.59642 -0.07502 Iteration 1 RMS(Cart)= 0.00950607 RMS(Int)= 0.00008777 Iteration 2 RMS(Cart)= 0.00010250 RMS(Int)= 0.00003495 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77433 0.00013 -0.00119 0.00062 -0.00059 2.77375 R2 2.53944 -0.00004 0.00022 -0.00005 0.00016 2.53961 R3 2.05544 0.00000 -0.00002 -0.00001 -0.00005 2.05539 R4 2.53921 -0.00007 0.00040 -0.00012 0.00028 2.53949 R5 2.05548 -0.00001 0.00031 -0.00015 0.00018 2.05565 R6 2.85771 0.00008 -0.00016 0.00014 -0.00001 2.85770 R7 2.05609 0.00001 -0.00012 0.00009 -0.00003 2.05606 R8 2.90988 -0.00002 -0.00053 0.00028 -0.00023 2.90964 R9 2.08607 -0.00007 0.00058 -0.00037 0.00021 2.08629 R10 2.07211 0.00000 -0.00012 0.00013 0.00001 2.07212 R11 2.85754 0.00007 -0.00014 0.00014 0.00000 2.85755 R12 2.07213 0.00000 -0.00010 0.00012 0.00002 2.07215 R13 2.08627 -0.00007 0.00053 -0.00034 0.00019 2.08646 R14 2.05612 0.00001 -0.00012 0.00008 -0.00003 2.05608 R15 5.20424 -0.00010 -0.03219 -0.01211 -0.04430 5.15995 R16 5.14154 -0.00012 -0.03938 -0.01329 -0.05266 5.08888 R17 5.25499 -0.00003 -0.02228 -0.00530 -0.02757 5.22742 R18 5.08082 -0.00008 -0.03602 -0.01001 -0.04599 5.03482 R19 2.51372 0.00002 0.00049 -0.00030 0.00022 2.51393 R20 2.62923 0.00006 0.00009 0.00033 0.00042 2.62965 R21 2.03784 0.00001 -0.00020 0.00013 -0.00006 2.03777 R22 2.62900 0.00002 -0.00006 0.00036 0.00032 2.62932 R23 2.03785 0.00003 -0.00019 0.00013 -0.00005 2.03780 R24 2.08591 -0.00003 0.00042 -0.00020 0.00022 2.08613 R25 2.06244 -0.00005 0.00026 -0.00034 -0.00016 2.06228 R26 2.70009 -0.00005 -0.00031 -0.00001 -0.00034 2.69975 R27 2.69940 0.00003 -0.00029 0.00009 -0.00024 2.69915 A1 2.10649 -0.00002 0.00026 -0.00004 0.00025 2.10674 A2 2.06684 0.00000 -0.00109 0.00014 -0.00105 2.06579 A3 2.10954 0.00001 0.00076 -0.00007 0.00076 2.11030 A4 2.10591 0.00000 0.00000 0.00006 0.00006 2.10597 A5 2.06629 -0.00006 0.00034 -0.00033 -0.00004 2.06624 A6 2.11082 0.00006 -0.00039 0.00029 -0.00005 2.11077 A7 2.10292 0.00001 -0.00056 0.00010 -0.00047 2.10245 A8 2.10798 -0.00001 0.00014 -0.00002 0.00012 2.10810 A9 2.07005 0.00001 0.00037 -0.00003 0.00035 2.07040 A10 1.95377 -0.00001 -0.00034 0.00022 -0.00011 1.95366 A11 1.89257 0.00003 -0.00039 -0.00008 -0.00046 1.89210 A12 1.93586 -0.00002 0.00087 -0.00023 0.00064 1.93650 A13 1.91096 -0.00001 -0.00039 -0.00020 -0.00059 1.91037 A14 1.91857 0.00001 0.00006 0.00030 0.00037 1.91894 A15 1.84885 0.00000 0.00018 -0.00004 0.00014 1.84900 A16 1.95389 0.00000 -0.00047 0.00028 -0.00019 1.95370 A17 1.91855 0.00001 -0.00006 0.00035 0.00029 1.91883 A18 1.91154 -0.00002 -0.00009 -0.00032 -0.00041 1.91112 A19 1.93554 -0.00002 0.00077 -0.00017 0.00060 1.93614 A20 1.89270 0.00002 -0.00030 -0.00013 -0.00044 1.89227 A21 1.84834 0.00001 0.00017 -0.00003 0.00014 1.84849 A22 2.10319 0.00000 -0.00055 0.00009 -0.00047 2.10272 A23 2.10791 -0.00001 0.00007 0.00000 0.00007 2.10798 A24 2.06998 0.00001 0.00043 -0.00004 0.00039 2.07038 A25 1.75360 0.00003 0.00521 0.00143 0.00659 1.76020 A26 2.49902 0.00004 0.00823 0.00240 0.01051 2.50953 A27 0.77585 0.00000 0.00576 0.00198 0.00778 0.78363 A28 1.81647 0.00006 -0.00037 0.00087 0.00044 1.81690 A29 2.54464 0.00004 0.00294 0.00104 0.00390 2.54855 A30 0.77628 -0.00003 0.00467 0.00112 0.00581 0.78209 A31 1.92566 0.00003 -0.00024 -0.00016 -0.00040 1.92526 A32 2.31367 0.00003 0.00104 -0.00031 0.00073 2.31440 A33 2.04258 -0.00006 -0.00086 0.00046 -0.00040 2.04218 A34 1.92601 -0.00003 -0.00022 -0.00025 -0.00047 1.92554 A35 2.31349 0.00005 0.00110 -0.00031 0.00079 2.31428 A36 2.04245 -0.00003 -0.00093 0.00056 -0.00037 2.04208 A37 1.94618 0.00003 -0.00039 0.00054 0.00015 1.94633 A38 1.90648 0.00002 -0.00026 -0.00005 -0.00031 1.90618 A39 1.90682 0.00002 -0.00038 0.00010 -0.00028 1.90653 A40 1.91743 -0.00006 0.00063 0.00002 0.00064 1.91807 A41 1.91698 -0.00005 0.00050 0.00004 0.00049 1.91747 A42 1.86825 0.00005 -0.00010 -0.00070 -0.00074 1.86751 A43 0.94121 0.00002 0.00461 0.00180 0.00640 0.94760 A44 1.76540 0.00004 -0.00414 -0.00066 -0.00480 1.76060 A45 1.74816 0.00004 -0.00624 -0.00146 -0.00768 1.74048 A46 1.87723 0.00002 0.00424 0.00094 0.00516 1.88239 A47 1.66525 0.00005 0.00016 0.00051 0.00065 1.66591 A48 1.80902 -0.00006 -0.00109 0.00019 -0.00088 1.80813 A49 1.87308 0.00004 0.00794 0.00247 0.01038 1.88346 A50 1.63449 0.00002 -0.00095 -0.00039 -0.00137 1.63312 A51 1.80913 -0.00003 -0.00103 0.00022 -0.00079 1.80834 D1 0.23912 0.00002 -0.00002 0.00016 0.00015 0.23927 D2 -2.92206 0.00004 -0.00273 0.00142 -0.00130 -2.92336 D3 -2.92935 0.00002 -0.00285 0.00151 -0.00131 -2.93066 D4 0.19266 0.00003 -0.00556 0.00277 -0.00276 0.18990 D5 0.03088 -0.00001 0.00061 -0.00040 0.00020 0.03109 D6 3.10183 -0.00002 -0.00034 0.00050 0.00016 3.10199 D7 -3.08317 -0.00001 0.00354 -0.00179 0.00173 -3.08144 D8 -0.01223 -0.00001 0.00259 -0.00089 0.00169 -0.01054 D9 -0.98878 0.00001 0.00658 -0.00034 0.00614 -0.98264 D10 -0.72115 0.00001 0.02095 0.00479 0.02584 -0.69531 D11 2.12589 0.00000 0.00373 0.00102 0.00467 2.13056 D12 2.39352 0.00000 0.01810 0.00614 0.02437 2.41788 D13 0.03636 0.00000 0.00078 -0.00046 0.00032 0.03667 D14 3.10524 -0.00001 -0.00009 0.00036 0.00027 3.10551 D15 -3.08514 -0.00002 0.00356 -0.00174 0.00180 -3.08334 D16 -0.01626 -0.00003 0.00268 -0.00092 0.00175 -0.01451 D17 0.73923 -0.00006 -0.00309 -0.00502 -0.00804 0.73119 D18 0.39027 -0.00005 -0.00956 -0.00893 -0.01848 0.37178 D19 -2.42201 -0.00005 -0.00580 -0.00376 -0.00949 -2.43150 D20 -2.77097 -0.00003 -0.01227 -0.00767 -0.01993 -2.79091 D21 -0.52446 -0.00003 -0.00207 0.00097 -0.00109 -0.52555 D22 1.58555 -0.00003 -0.00303 0.00081 -0.00221 1.58334 D23 -2.67441 -0.00002 -0.00255 0.00059 -0.00196 -2.67637 D24 2.68829 -0.00002 -0.00120 0.00017 -0.00104 2.68725 D25 -1.48489 -0.00002 -0.00217 0.00001 -0.00216 -1.48705 D26 0.53834 -0.00001 -0.00169 -0.00022 -0.00190 0.53644 D27 0.73188 0.00003 0.00255 -0.00109 0.00147 0.73335 D28 2.89123 0.00001 0.00318 -0.00087 0.00231 2.89354 D29 -1.36807 0.00002 0.00330 -0.00089 0.00241 -1.36566 D30 -1.36743 0.00001 0.00353 -0.00101 0.00252 -1.36491 D31 0.79192 -0.00002 0.00415 -0.00078 0.00337 0.79529 D32 2.81580 -0.00001 0.00427 -0.00080 0.00347 2.81927 D33 2.89157 0.00000 0.00349 -0.00101 0.00248 2.89405 D34 -1.23227 -0.00002 0.00411 -0.00079 0.00333 -1.22894 D35 0.79162 -0.00001 0.00424 -0.00081 0.00343 0.79504 D36 -0.51924 -0.00002 -0.00188 0.00091 -0.00097 -0.52021 D37 2.69149 -0.00002 -0.00093 0.00002 -0.00092 2.69057 D38 -2.66901 -0.00002 -0.00203 0.00038 -0.00165 -2.67066 D39 0.54172 -0.00001 -0.00109 -0.00051 -0.00160 0.54012 D40 1.59166 -0.00003 -0.00249 0.00059 -0.00190 1.58976 D41 -1.48080 -0.00002 -0.00155 -0.00030 -0.00185 -1.48265 D42 0.87922 -0.00002 -0.00293 -0.00119 -0.00400 0.87522 D43 2.52899 0.00000 -0.00709 -0.00229 -0.00923 2.51977 D44 -2.03412 -0.00003 0.00536 0.00194 0.00723 -2.02689 D45 -0.38434 -0.00001 0.00120 0.00084 0.00200 -0.38234 D46 1.74687 -0.00003 -0.01900 -0.00673 -0.02580 1.72107 D47 -0.09492 -0.00001 -0.01883 -0.00721 -0.02609 -0.12101 D48 2.12729 -0.00003 -0.00075 -0.00016 -0.00091 2.12638 D49 0.28550 -0.00001 -0.00059 -0.00064 -0.00120 0.28430 D50 -0.81056 0.00001 0.00285 0.00252 0.00528 -0.80527 D51 -2.49408 -0.00001 0.00308 0.00211 0.00518 -2.48889 D52 2.05315 0.00003 0.00034 0.00022 0.00050 2.05365 D53 0.36963 0.00001 0.00057 -0.00019 0.00041 0.37003 D54 -1.63635 0.00002 0.00652 0.00457 0.01114 -1.62521 D55 0.21677 -0.00002 0.00626 0.00513 0.01142 0.22819 D56 -2.12946 0.00004 -0.00055 -0.00047 -0.00100 -2.13046 D57 -0.27634 0.00000 -0.00081 0.00009 -0.00071 -0.27705 D58 0.00034 -0.00001 0.00008 0.00017 0.00026 0.00059 D59 -3.08485 0.00002 0.00127 0.00003 0.00132 -3.08353 D60 3.08435 -0.00002 -0.00128 0.00016 -0.00114 3.08321 D61 -0.00084 0.00000 -0.00009 0.00001 -0.00007 -0.00091 D62 1.51530 -0.00001 -0.00230 -0.00020 -0.00252 1.51278 D63 -0.23509 -0.00004 -0.00336 -0.00112 -0.00449 -0.23958 D64 -1.57869 0.00000 -0.00124 -0.00016 -0.00142 -1.58010 D65 2.95411 -0.00003 -0.00230 -0.00108 -0.00338 2.95073 D66 -1.48104 0.00003 0.00232 0.00047 0.00283 -1.47821 D67 0.23464 0.00005 0.00324 0.00084 0.00409 0.23872 D68 1.61391 0.00001 0.00141 0.00057 0.00199 1.61591 D69 -2.95360 0.00003 0.00232 0.00093 0.00325 -2.95034 D70 2.67696 -0.00001 -0.00320 -0.00117 -0.00437 2.67259 D71 -2.64727 0.00001 0.00047 0.00045 0.00091 -2.64636 D72 -1.48997 -0.00002 -0.00337 -0.00086 -0.00421 -1.49419 D73 -0.53102 0.00001 0.00030 0.00076 0.00106 -0.52996 D74 0.56059 -0.00002 -0.00281 -0.00168 -0.00444 0.55614 D75 1.51954 0.00001 0.00086 -0.00006 0.00083 1.52037 D76 2.68426 0.00000 0.00185 0.00064 0.00249 2.68675 D77 -1.68671 0.00002 0.00612 0.00180 0.00791 -1.67880 D78 0.54435 -0.00001 0.00210 -0.00001 0.00208 0.54644 D79 2.45657 0.00002 0.00638 0.00115 0.00751 2.46407 D80 -1.53632 0.00005 0.00121 0.00034 0.00157 -1.53475 D81 0.37589 0.00008 0.00548 0.00150 0.00700 0.38289 D82 -2.69736 0.00001 0.00181 0.00068 0.00249 -2.69487 D83 1.68668 -0.00004 -0.00602 -0.00181 -0.00781 1.67888 D84 -0.55752 0.00002 0.00140 0.00144 0.00281 -0.55471 D85 -2.45666 -0.00002 -0.00643 -0.00105 -0.00749 -2.46415 D86 1.52345 -0.00005 0.00238 0.00108 0.00341 1.52686 D87 -0.37570 -0.00009 -0.00545 -0.00141 -0.00688 -0.38258 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.043097 0.001800 NO RMS Displacement 0.009526 0.001200 NO Predicted change in Energy=-5.815365D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.089864 -0.696036 -0.262327 2 6 0 1.103250 0.758311 -0.064484 3 6 0 2.265250 1.429387 0.008434 4 6 0 3.581401 0.703871 -0.159530 5 6 0 3.499525 -0.755576 0.324239 6 6 0 2.210286 -1.420717 -0.102424 7 1 0 0.146248 -1.174463 -0.514750 8 1 0 0.151015 1.280068 0.001387 9 1 0 2.277259 2.511444 0.121562 10 1 0 3.855534 0.722007 -1.228817 11 1 0 4.368748 -1.318421 -0.036383 12 1 0 2.193849 -2.503007 -0.212848 13 1 0 4.387963 1.227825 0.367048 14 1 0 3.557699 -0.782289 1.426488 15 6 0 -3.108023 0.849330 -0.706714 16 6 0 -3.130311 -0.449138 -0.995202 17 6 0 -2.376241 -0.241655 1.078370 18 1 0 -3.217177 -0.382473 1.779559 19 1 0 -1.413833 -0.369667 1.576715 20 8 0 -2.456519 1.063989 0.504020 21 8 0 -2.495820 -1.177648 0.006108 22 1 0 -3.445728 1.722060 -1.242553 23 1 0 -3.493165 -1.001368 -1.847392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467803 0.000000 3 C 2.443823 1.343840 0.000000 4 C 2.859732 2.480571 1.512230 0.000000 5 C 2.480740 2.860961 2.529275 1.539715 0.000000 6 C 1.343903 2.444408 2.852789 2.529248 1.512149 7 H 1.087668 2.203226 3.397635 3.931234 3.481930 8 H 2.203627 1.087805 2.119513 3.482161 3.931997 9 H 3.441687 2.118110 1.088021 2.246579 3.494057 10 H 3.254824 2.988655 2.135457 1.104016 2.173011 11 H 3.345070 3.870023 3.460803 2.173648 1.096535 12 H 2.118106 3.442036 3.939262 3.494597 2.246501 13 H 3.869730 3.346043 2.162208 1.096519 2.173715 14 H 2.991612 3.258952 2.927937 2.173635 1.104107 15 C 4.495319 4.260934 5.451602 6.713342 6.877374 16 C 4.290448 4.499690 5.800709 6.861112 6.766798 17 C 3.744037 3.796433 5.047830 6.157915 5.946214 18 H 4.776843 4.834043 6.039597 7.152683 6.882678 19 H 3.123634 3.209606 4.385402 5.396239 5.085146 20 O 4.032593 3.617816 4.761746 6.084937 6.230377 21 O 3.627828 4.087324 5.428114 6.363974 6.018598 22 H 5.232554 4.796859 5.853708 7.182631 7.538571 23 H 4.858993 5.234717 6.520123 7.470355 7.326262 6 7 8 9 10 6 C 0.000000 7 H 2.119176 0.000000 8 H 3.397883 2.508215 0.000000 9 H 3.939105 4.304883 2.460009 0.000000 10 H 2.926922 4.226736 3.943132 2.741634 0.000000 11 H 2.161894 4.251948 4.954073 4.366593 2.418395 12 H 1.088033 2.459440 4.304732 5.026282 3.767507 13 H 3.460847 4.953857 4.253018 2.482541 1.756734 14 H 2.135576 3.944642 4.229624 3.767099 3.066310 15 C 5.814007 3.837038 3.362777 5.696484 6.984263 16 C 5.501181 3.390099 3.840631 6.265304 7.087185 17 C 4.880644 3.125877 3.140471 5.490911 6.714669 18 H 5.837565 4.147738 4.155798 6.427484 7.764885 19 H 4.130188 2.730526 2.766230 4.903308 6.068689 20 O 5.321711 3.580915 2.664313 4.964882 6.554517 21 O 4.713628 2.692921 3.611942 6.033657 6.743399 22 H 6.570192 4.671384 3.831358 5.936036 7.369445 23 H 5.979140 3.879591 4.680063 7.036649 7.573377 11 12 13 14 15 11 H 0.000000 12 H 2.482855 0.000000 13 H 2.578080 4.366867 0.000000 14 H 1.756482 2.740142 2.419156 0.000000 15 C 7.813487 6.292210 7.581954 7.186416 0.000000 16 C 7.609919 5.759960 7.822556 7.120748 1.330317 17 C 6.920764 5.259912 6.958435 5.968678 2.216366 18 H 7.856202 6.143741 7.901039 6.795841 2.776834 19 H 6.077867 4.557307 6.138087 4.990887 3.093586 20 O 7.249288 5.904514 6.847813 6.358499 1.391550 21 O 6.866142 4.878269 7.300894 6.230480 2.234177 22 H 8.471446 7.121538 8.012602 7.902122 1.078343 23 H 8.074029 6.104816 8.484411 7.776951 2.207842 16 17 18 19 20 16 C 0.000000 17 C 2.216162 0.000000 18 H 2.776921 1.103933 0.000000 19 H 3.093116 1.091312 1.814762 0.000000 20 O 2.234103 1.428646 2.073126 2.072012 0.000000 21 O 1.391376 1.428330 2.073111 2.071312 2.296605 22 H 2.207888 3.222834 3.689777 4.056129 2.112370 23 H 1.078355 3.222541 3.689712 4.055512 3.296889 21 22 23 21 O 0.000000 22 H 3.296935 0.000000 23 H 2.112163 2.790187 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.080532 -0.691993 -0.273993 2 6 0 1.092384 0.761576 -0.070421 3 6 0 2.253090 1.436745 -0.017378 4 6 0 3.568395 0.716908 -0.213963 5 6 0 3.501378 -0.744797 0.265255 6 6 0 2.206537 -1.413072 -0.138959 7 1 0 0.133953 -1.172957 -0.509962 8 1 0 0.139688 1.279452 0.016156 9 1 0 2.263292 2.518370 0.099980 10 1 0 3.821554 0.740437 -1.288303 11 1 0 4.365483 -1.302873 -0.114566 12 1 0 2.191962 -2.494957 -0.253528 13 1 0 4.383125 1.241763 0.298966 14 1 0 3.581134 -0.775779 1.366042 15 6 0 -3.130921 0.839265 -0.630086 16 6 0 -3.154018 -0.458093 -0.923466 17 6 0 -2.360429 -0.256203 1.135861 18 1 0 -3.187003 -0.403059 1.852713 19 1 0 -1.388018 -0.382598 1.614823 20 8 0 -2.456730 1.051456 0.568602 21 8 0 -2.497425 -1.188267 0.062261 22 1 0 -3.482243 1.712885 -1.155620 23 1 0 -3.531373 -1.008217 -1.770706 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4823393 0.4539520 0.4172690 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 570.8033241798 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= 1.38D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000886 -0.000104 -0.000207 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.532652875 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0094 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 -0.000028873 -0.000298752 0.000052775 2 6 0.000202743 0.000586469 -0.000157276 3 6 -0.000183395 -0.000137410 0.000064636 4 6 0.000117694 -0.000083116 -0.000297956 5 6 0.000063556 0.000065400 0.000283294 6 6 -0.000127799 0.000077350 -0.000088184 7 1 -0.000070259 -0.000085282 0.000019396 8 1 0.000012230 -0.000135660 0.000265907 9 1 0.000001003 0.000021611 -0.000029884 10 1 0.000018841 -0.000000727 0.000120950 11 1 -0.000043398 -0.000015955 -0.000020174 12 1 0.000002716 -0.000020990 0.000018823 13 1 -0.000043318 0.000014951 0.000020958 14 1 0.000029687 0.000015424 -0.000108957 15 6 0.000060692 -0.000131658 0.000037586 16 6 -0.000028540 0.000080113 0.000095007 17 6 -0.000403677 0.000009020 0.000129031 18 1 0.000040798 0.000010108 -0.000059326 19 1 0.000045216 0.000060006 -0.000322202 20 8 0.000159564 0.000067269 0.000086577 21 8 0.000227243 -0.000116697 -0.000044758 22 1 -0.000021839 0.000019354 -0.000028188 23 1 -0.000030884 -0.000000829 -0.000038036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586469 RMS 0.000140729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279477 RMS 0.000048221 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -1.55D-05 DEPred=-5.82D-06 R= 2.67D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 2.2234D+00 3.3964D-01 Trust test= 2.67D+00 RLast= 1.13D-01 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00088 0.00283 0.00320 0.00653 0.00917 Eigenvalues --- 0.01149 0.01232 0.01552 0.01632 0.01827 Eigenvalues --- 0.01866 0.02122 0.02192 0.02468 0.02773 Eigenvalues --- 0.03364 0.03713 0.03783 0.04342 0.04988 Eigenvalues --- 0.05465 0.05932 0.06223 0.06534 0.07145 Eigenvalues --- 0.09019 0.09325 0.09494 0.11906 0.12132 Eigenvalues --- 0.14111 0.15079 0.15727 0.15952 0.15956 Eigenvalues --- 0.15972 0.16979 0.20405 0.20787 0.21233 Eigenvalues --- 0.25362 0.27348 0.27846 0.30232 0.30548 Eigenvalues --- 0.30897 0.31480 0.32068 0.32402 0.32894 Eigenvalues --- 0.33161 0.33408 0.34189 0.35176 0.35180 Eigenvalues --- 0.36772 0.37427 0.39095 0.40150 0.44131 Eigenvalues --- 0.53686 0.55192 0.58218 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.04536759D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.44453 -3.10230 1.75538 -0.11456 0.01695 Iteration 1 RMS(Cart)= 0.01039610 RMS(Int)= 0.00007393 Iteration 2 RMS(Cart)= 0.00009286 RMS(Int)= 0.00002533 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77375 0.00028 0.00064 0.00011 0.00074 2.77449 R2 2.53961 -0.00010 0.00002 -0.00006 -0.00005 2.53956 R3 2.05539 0.00002 0.00009 0.00015 0.00027 2.05567 R4 2.53949 -0.00016 -0.00003 -0.00012 -0.00016 2.53933 R5 2.05565 -0.00003 0.00004 -0.00005 -0.00002 2.05563 R6 2.85770 0.00009 0.00041 -0.00006 0.00036 2.85806 R7 2.05606 0.00002 0.00005 -0.00002 0.00002 2.05608 R8 2.90964 -0.00001 -0.00035 -0.00001 -0.00035 2.90929 R9 2.08629 -0.00011 -0.00037 0.00014 -0.00022 2.08607 R10 2.07212 -0.00001 0.00004 -0.00009 -0.00005 2.07207 R11 2.85755 0.00008 0.00042 -0.00008 0.00035 2.85790 R12 2.07215 -0.00002 0.00003 -0.00009 -0.00006 2.07209 R13 2.08646 -0.00011 -0.00036 0.00015 -0.00021 2.08625 R14 2.05608 0.00002 0.00005 -0.00002 0.00002 2.05611 R15 5.15995 -0.00006 -0.03491 -0.00675 -0.04168 5.11827 R16 5.08888 -0.00006 -0.03935 -0.00572 -0.04504 5.04384 R17 5.22742 0.00000 -0.01703 -0.00323 -0.02026 5.20715 R18 5.03482 0.00000 -0.03125 -0.00348 -0.03473 5.00009 R19 2.51393 -0.00003 -0.00013 0.00019 0.00008 2.51401 R20 2.62965 0.00000 0.00066 -0.00039 0.00028 2.62993 R21 2.03777 0.00004 0.00009 -0.00004 0.00005 2.03782 R22 2.62932 -0.00001 0.00061 -0.00033 0.00030 2.62962 R23 2.03780 0.00004 0.00012 -0.00007 0.00005 2.03784 R24 2.08613 -0.00007 -0.00021 0.00005 -0.00017 2.08597 R25 2.06228 -0.00003 -0.00051 0.00029 -0.00026 2.06202 R26 2.69975 -0.00006 -0.00027 0.00005 -0.00023 2.69952 R27 2.69915 0.00000 -0.00012 0.00000 -0.00015 2.69901 A1 2.10674 -0.00005 -0.00036 -0.00022 -0.00058 2.10616 A2 2.06579 0.00005 0.00036 0.00038 0.00070 2.06649 A3 2.11030 0.00000 0.00004 -0.00016 -0.00007 2.11023 A4 2.10597 -0.00002 -0.00032 -0.00008 -0.00038 2.10559 A5 2.06624 -0.00010 0.00003 -0.00020 -0.00026 2.06598 A6 2.11077 0.00012 0.00031 0.00029 0.00068 2.11145 A7 2.10245 0.00004 -0.00050 0.00035 -0.00017 2.10228 A8 2.10810 -0.00002 0.00008 -0.00007 0.00002 2.10812 A9 2.07040 -0.00002 0.00049 -0.00028 0.00022 2.07062 A10 1.95366 -0.00003 -0.00106 -0.00005 -0.00111 1.95254 A11 1.89210 0.00004 0.00061 0.00033 0.00095 1.89305 A12 1.93650 -0.00002 -0.00018 -0.00027 -0.00044 1.93605 A13 1.91037 0.00002 -0.00030 0.00054 0.00024 1.91061 A14 1.91894 0.00000 0.00055 -0.00046 0.00010 1.91904 A15 1.84900 -0.00001 0.00045 -0.00008 0.00038 1.84937 A16 1.95370 -0.00001 -0.00101 0.00000 -0.00101 1.95269 A17 1.91883 0.00001 0.00063 -0.00041 0.00022 1.91905 A18 1.91112 0.00001 -0.00043 0.00044 0.00001 1.91114 A19 1.93614 -0.00003 -0.00011 -0.00026 -0.00037 1.93577 A20 1.89227 0.00003 0.00048 0.00034 0.00082 1.89309 A21 1.84849 0.00000 0.00052 -0.00009 0.00043 1.84891 A22 2.10272 0.00003 -0.00053 0.00036 -0.00019 2.10253 A23 2.10798 -0.00001 0.00012 -0.00007 0.00006 2.10804 A24 2.07038 -0.00002 0.00050 -0.00031 0.00020 2.07058 A25 1.76020 0.00000 0.00435 0.00096 0.00529 1.76549 A26 2.50953 -0.00001 0.00678 0.00143 0.00811 2.51764 A27 0.78363 -0.00001 0.00569 0.00102 0.00672 0.79035 A28 1.81690 0.00008 0.00206 0.00042 0.00242 1.81932 A29 2.54855 0.00005 0.00263 0.00055 0.00301 2.55156 A30 0.78209 -0.00004 0.00349 0.00056 0.00403 0.78612 A31 1.92526 0.00005 -0.00025 0.00021 -0.00005 1.92521 A32 2.31440 -0.00004 0.00062 -0.00051 0.00011 2.31451 A33 2.04218 -0.00001 -0.00040 0.00032 -0.00007 2.04211 A34 1.92554 0.00000 -0.00043 0.00031 -0.00012 1.92542 A35 2.31428 -0.00003 0.00064 -0.00055 0.00009 2.31437 A36 2.04208 0.00002 -0.00023 0.00023 0.00000 2.04209 A37 1.94633 0.00006 0.00168 -0.00048 0.00120 1.94754 A38 1.90618 0.00001 0.00003 0.00013 0.00016 1.90633 A39 1.90653 0.00001 0.00013 -0.00008 0.00007 1.90660 A40 1.91807 -0.00009 -0.00057 -0.00012 -0.00068 1.91739 A41 1.91747 -0.00007 -0.00070 -0.00014 -0.00088 1.91659 A42 1.86751 0.00009 -0.00066 0.00074 0.00009 1.86760 A43 0.94760 0.00005 0.00559 0.00110 0.00666 0.95427 A44 1.76060 0.00006 -0.00193 -0.00010 -0.00202 1.75858 A45 1.74048 0.00007 -0.00431 -0.00035 -0.00467 1.73581 A46 1.88239 -0.00001 0.00319 -0.00058 0.00258 1.88497 A47 1.66591 0.00007 0.00176 -0.00019 0.00156 1.66746 A48 1.80813 -0.00009 -0.00068 -0.00039 -0.00108 1.80706 A49 1.88346 0.00001 0.00771 0.00034 0.00805 1.89151 A50 1.63312 0.00004 -0.00060 -0.00055 -0.00117 1.63195 A51 1.80834 -0.00008 -0.00058 -0.00052 -0.00111 1.80723 D1 0.23927 0.00003 0.00321 -0.00034 0.00287 0.24214 D2 -2.92336 0.00006 0.00479 0.00007 0.00486 -2.91850 D3 -2.93066 0.00004 0.00512 0.00008 0.00521 -2.92545 D4 0.18990 0.00007 0.00670 0.00049 0.00720 0.19710 D5 0.03109 -0.00001 -0.00080 0.00020 -0.00060 0.03049 D6 3.10199 -0.00003 0.00071 -0.00009 0.00063 3.10262 D7 -3.08144 -0.00001 -0.00276 -0.00025 -0.00301 -3.08445 D8 -0.01054 -0.00003 -0.00125 -0.00053 -0.00178 -0.01232 D9 -0.98264 0.00001 0.00058 0.00067 0.00123 -0.98141 D10 -0.69531 -0.00001 0.01641 0.00339 0.01986 -0.67545 D11 2.13056 0.00001 0.00249 0.00109 0.00356 2.13412 D12 2.41788 0.00000 0.01833 0.00382 0.02220 2.44008 D13 0.03667 0.00000 -0.00092 0.00004 -0.00089 0.03579 D14 3.10551 -0.00002 0.00036 -0.00011 0.00025 3.10575 D15 -3.08334 -0.00003 -0.00253 -0.00038 -0.00291 -3.08626 D16 -0.01451 -0.00005 -0.00126 -0.00053 -0.00178 -0.01629 D17 0.73119 -0.00008 -0.01402 -0.00225 -0.01622 0.71497 D18 0.37178 -0.00005 -0.02579 -0.00402 -0.02983 0.34195 D19 -2.43150 -0.00006 -0.01244 -0.00184 -0.01424 -2.44574 D20 -2.79091 -0.00003 -0.02421 -0.00362 -0.02785 -2.81875 D21 -0.52555 -0.00005 -0.00333 0.00036 -0.00297 -0.52851 D22 1.58334 -0.00001 -0.00396 0.00123 -0.00273 1.58060 D23 -2.67637 -0.00001 -0.00316 0.00118 -0.00197 -2.67834 D24 2.68725 -0.00003 -0.00457 0.00050 -0.00407 2.68319 D25 -1.48705 0.00001 -0.00520 0.00137 -0.00383 -1.49088 D26 0.53644 0.00001 -0.00439 0.00132 -0.00307 0.53336 D27 0.73335 0.00005 0.00533 -0.00059 0.00474 0.73808 D28 2.89354 0.00001 0.00493 -0.00123 0.00370 2.89725 D29 -1.36566 0.00002 0.00567 -0.00132 0.00435 -1.36131 D30 -1.36491 0.00001 0.00545 -0.00135 0.00410 -1.36081 D31 0.79529 -0.00004 0.00505 -0.00198 0.00307 0.79835 D32 2.81927 -0.00003 0.00578 -0.00207 0.00371 2.82299 D33 2.89405 0.00000 0.00476 -0.00130 0.00345 2.89750 D34 -1.22894 -0.00004 0.00436 -0.00194 0.00242 -1.22652 D35 0.79504 -0.00004 0.00509 -0.00203 0.00307 0.79811 D36 -0.52021 -0.00004 -0.00346 0.00020 -0.00326 -0.52346 D37 2.69057 -0.00002 -0.00492 0.00047 -0.00445 2.68612 D38 -2.67066 -0.00002 -0.00347 0.00093 -0.00254 -2.67320 D39 0.54012 0.00000 -0.00493 0.00119 -0.00374 0.53638 D40 1.58976 -0.00002 -0.00431 0.00098 -0.00333 1.58643 D41 -1.48265 0.00000 -0.00577 0.00125 -0.00453 -1.48718 D42 0.87522 -0.00005 -0.00407 -0.00113 -0.00512 0.87010 D43 2.51977 0.00000 -0.00728 -0.00134 -0.00855 2.51122 D44 -2.02689 -0.00005 0.00526 0.00040 0.00565 -2.02124 D45 -0.38234 0.00000 0.00205 0.00019 0.00222 -0.38012 D46 1.72107 -0.00006 -0.02124 -0.00423 -0.02549 1.69558 D47 -0.12101 0.00001 -0.02159 -0.00354 -0.02514 -0.14615 D48 2.12638 -0.00007 -0.00110 -0.00079 -0.00190 2.12448 D49 0.28430 -0.00001 -0.00146 -0.00010 -0.00155 0.28275 D50 -0.80527 0.00000 0.00789 0.00131 0.00918 -0.79610 D51 -2.48889 -0.00003 0.00673 0.00109 0.00781 -2.48108 D52 2.05365 0.00004 0.00090 0.00034 0.00123 2.05488 D53 0.37003 0.00001 -0.00026 0.00011 -0.00014 0.36990 D54 -1.62521 0.00003 0.01458 0.00272 0.01733 -1.60788 D55 0.22819 -0.00004 0.01510 0.00212 0.01725 0.24544 D56 -2.13046 0.00006 -0.00054 0.00047 -0.00007 -2.13053 D57 -0.27705 -0.00001 -0.00002 -0.00013 -0.00015 -0.27721 D58 0.00059 -0.00001 0.00009 -0.00042 -0.00033 0.00027 D59 -3.08353 0.00000 0.00060 -0.00028 0.00033 -3.08320 D60 3.08321 0.00000 -0.00048 -0.00001 -0.00050 3.08271 D61 -0.00091 0.00001 0.00003 0.00013 0.00016 -0.00075 D62 1.51278 0.00002 -0.00082 0.00032 -0.00053 1.51225 D63 -0.23958 -0.00002 -0.00346 0.00085 -0.00262 -0.24219 D64 -1.58010 0.00001 -0.00039 0.00001 -0.00039 -1.58050 D65 2.95073 -0.00002 -0.00303 0.00054 -0.00248 2.94825 D66 -1.47821 0.00001 0.00193 0.00049 0.00245 -1.47577 D67 0.23872 0.00003 0.00332 -0.00020 0.00311 0.24184 D68 1.61591 0.00000 0.00154 0.00035 0.00191 1.61782 D69 -2.95034 0.00002 0.00293 -0.00034 0.00258 -2.94776 D70 2.67259 -0.00003 -0.00379 -0.00089 -0.00466 2.66793 D71 -2.64636 0.00003 0.00130 0.00018 0.00145 -2.64491 D72 -1.49419 -0.00004 -0.00302 -0.00113 -0.00413 -1.49832 D73 -0.52996 0.00002 0.00206 -0.00006 0.00198 -0.52797 D74 0.55614 -0.00003 -0.00459 -0.00038 -0.00495 0.55120 D75 1.52037 0.00003 0.00050 0.00069 0.00117 1.52154 D76 2.68675 0.00000 0.00195 -0.00046 0.00152 2.68827 D77 -1.67880 -0.00001 0.00567 -0.00120 0.00447 -1.67433 D78 0.54644 -0.00002 0.00021 0.00013 0.00036 0.54679 D79 2.46407 -0.00003 0.00393 -0.00061 0.00330 2.46738 D80 -1.53475 0.00006 0.00176 -0.00007 0.00173 -1.53302 D81 0.38289 0.00005 0.00548 -0.00081 0.00468 0.38757 D82 -2.69487 0.00001 0.00205 0.00124 0.00329 -2.69158 D83 1.67888 0.00000 -0.00572 0.00112 -0.00459 1.67429 D84 -0.55471 0.00004 0.00377 0.00050 0.00426 -0.55045 D85 -2.46415 0.00003 -0.00399 0.00038 -0.00362 -2.46777 D86 1.52686 -0.00006 0.00231 0.00072 0.00301 1.52987 D87 -0.38258 -0.00007 -0.00545 0.00060 -0.00486 -0.38744 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.040472 0.001800 NO RMS Displacement 0.010418 0.001200 NO Predicted change in Energy=-1.401784D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.083102 -0.697908 -0.247019 2 6 0 1.097102 0.757361 -0.053121 3 6 0 2.259342 1.429115 0.007039 4 6 0 3.574287 0.703249 -0.170315 5 6 0 3.496748 -0.752894 0.323434 6 6 0 2.205258 -1.420988 -0.092325 7 1 0 0.138730 -1.177895 -0.494216 8 1 0 0.144963 1.277992 0.022150 9 1 0 2.271921 2.511464 0.117394 10 1 0 3.838198 0.714773 -1.242140 11 1 0 4.363894 -1.317626 -0.039128 12 1 0 2.189398 -2.503559 -0.200161 13 1 0 4.385456 1.230606 0.345631 14 1 0 3.561548 -0.772332 1.425354 15 6 0 -3.095876 0.853755 -0.706352 16 6 0 -3.117591 -0.443021 -1.002581 17 6 0 -2.372163 -0.247868 1.074343 18 1 0 -3.217968 -0.392067 1.768817 19 1 0 -1.412825 -0.379596 1.577310 20 8 0 -2.447066 1.061137 0.507263 21 8 0 -2.484982 -1.177399 -0.004152 22 1 0 -3.432134 1.729772 -1.237769 23 1 0 -3.478269 -0.990239 -1.858950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468196 0.000000 3 C 2.443832 1.343754 0.000000 4 C 2.859218 2.480546 1.512421 0.000000 5 C 2.480751 2.860238 2.528329 1.539530 0.000000 6 C 1.343878 2.444330 2.852348 2.528380 1.512333 7 H 1.087811 2.204145 3.397757 3.930225 3.482164 8 H 2.203801 1.087792 2.119827 3.482476 3.930615 9 H 3.441825 2.118055 1.088033 2.246904 3.492662 10 H 3.252152 2.988175 2.136240 1.103898 2.172938 11 H 3.345275 3.870103 3.460615 2.173620 1.096501 12 H 2.118127 3.442140 3.938750 3.493197 2.246807 13 H 3.869876 3.346078 2.162039 1.096495 2.173607 14 H 2.990830 3.255663 2.924676 2.173398 1.103995 15 C 4.481350 4.244651 5.433076 6.693359 6.863269 16 C 4.275706 4.483974 5.782355 6.840163 6.753060 17 C 3.726579 3.783842 5.040064 6.149315 5.938268 18 H 4.759868 4.822911 6.035022 7.148055 6.877990 19 H 3.107917 3.201673 4.384290 5.394259 5.080892 20 O 4.015628 3.601032 4.747199 6.069916 6.217188 21 O 3.608341 4.071489 5.413192 6.346589 6.005715 22 H 5.221358 4.781522 5.833767 7.161225 7.523988 23 H 4.846636 5.220070 6.500412 7.447008 7.312317 6 7 8 9 10 6 C 0.000000 7 H 2.119233 0.000000 8 H 3.397413 2.509593 0.000000 9 H 3.938605 4.305339 2.460585 0.000000 10 H 2.924047 4.222281 3.944063 2.744022 0.000000 11 H 2.161765 4.251899 4.953824 4.366094 2.419554 12 H 1.088044 2.459491 4.304564 5.025745 3.763234 13 H 3.460639 4.953878 4.253078 2.481878 1.756870 14 H 2.136265 3.945240 4.224437 3.762607 3.066520 15 C 5.801163 3.825608 3.348690 5.678010 6.956132 16 C 5.487960 3.376699 3.828344 6.247413 7.055557 17 C 4.867248 3.103210 3.125905 5.486090 6.697863 18 H 5.825282 4.123866 4.141165 6.426242 7.751158 19 H 4.118580 2.708472 2.755508 4.905806 6.059719 20 O 5.307029 3.564065 2.645935 4.952200 6.533370 21 O 4.697389 2.669087 3.598090 6.020849 6.715322 22 H 6.558926 4.664597 3.819309 5.914707 7.340843 23 H 5.967326 3.870451 4.670248 7.016591 7.537785 11 12 13 14 15 11 H 0.000000 12 H 2.482097 0.000000 13 H 2.577205 4.366297 0.000000 14 H 1.756648 2.742671 2.419997 0.000000 15 C 7.797964 6.281871 7.564325 7.177020 0.000000 16 C 7.593800 5.749246 7.804769 7.114367 1.330358 17 C 6.910765 5.245984 6.955741 5.967177 2.215447 18 H 7.849201 6.129836 7.903834 6.798854 2.773705 19 H 6.071512 4.543857 6.142463 4.992166 3.093368 20 O 7.235069 5.891036 6.836534 6.348853 1.391698 21 O 6.850401 4.862813 7.288605 6.226403 2.234248 22 H 8.455852 7.113322 7.991936 7.890775 1.078369 23 H 8.057199 6.096242 8.463480 7.771303 2.207945 16 17 18 19 20 16 C 0.000000 17 C 2.215256 0.000000 18 H 2.773684 1.103845 0.000000 19 H 3.092909 1.091172 1.815316 0.000000 20 O 2.234217 1.428525 2.073068 2.071320 0.000000 21 O 1.391534 1.428253 2.073025 2.070515 2.296525 22 H 2.208004 3.221872 3.686140 4.056071 2.112479 23 H 1.078380 3.221613 3.685954 4.055468 3.297042 21 22 23 21 O 0.000000 22 H 3.297052 0.000000 23 H 2.112326 2.790421 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072615 -0.692860 -0.261618 2 6 0 1.084856 0.760973 -0.057118 3 6 0 2.245456 1.436935 -0.015181 4 6 0 3.559387 0.717706 -0.224253 5 6 0 3.497401 -0.742366 0.260001 6 6 0 2.200439 -1.412546 -0.134840 7 1 0 0.125346 -1.174795 -0.493469 8 1 0 0.132405 1.277194 0.041095 9 1 0 2.256049 2.518476 0.103025 10 1 0 3.801723 0.738255 -1.301027 11 1 0 4.359291 -1.300893 -0.124068 12 1 0 2.186618 -2.494341 -0.250463 13 1 0 4.378681 1.244476 0.279305 14 1 0 3.584342 -0.769729 1.360227 15 6 0 -3.120710 0.845338 -0.625585 16 6 0 -3.143330 -0.449278 -0.931049 17 6 0 -2.357199 -0.266562 1.131952 18 1 0 -3.188354 -0.419320 1.842107 19 1 0 -1.387473 -0.398160 1.614621 20 8 0 -2.448522 1.046308 0.576329 21 8 0 -2.488002 -1.188502 0.048981 22 1 0 -3.470942 1.723918 -1.143576 23 1 0 -3.518971 -0.991566 -1.784115 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4835921 0.4563470 0.4193205 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 571.3742048275 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= 1.38D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002044 0.000016 -0.000076 Ang= -0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.532662100 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0094 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 0.000004830 -0.000157749 -0.000054894 2 6 0.000104491 0.000280859 -0.000074157 3 6 -0.000074222 -0.000074966 0.000018605 4 6 0.000029891 -0.000009377 -0.000113025 5 6 0.000007242 -0.000001659 0.000098602 6 6 -0.000044113 0.000039142 -0.000025909 7 1 0.000005644 0.000008064 0.000100182 8 1 0.000059930 -0.000077112 0.000125115 9 1 0.000004353 0.000016707 -0.000022425 10 1 0.000010179 0.000004008 0.000064102 11 1 -0.000013564 -0.000018144 -0.000009123 12 1 0.000004434 -0.000018003 0.000018391 13 1 -0.000013691 0.000016009 0.000012029 14 1 0.000015214 0.000003363 -0.000058176 15 6 0.000063969 -0.000052620 0.000026440 16 6 0.000015257 0.000030651 0.000025958 17 6 -0.000092570 -0.000033257 0.000179959 18 1 0.000020332 0.000009490 -0.000024897 19 1 0.000018648 0.000037223 -0.000172330 20 8 -0.000063638 -0.000027873 0.000008845 21 8 -0.000016186 0.000006232 -0.000043332 22 1 -0.000022412 -0.000006855 -0.000041425 23 1 -0.000024019 0.000025868 -0.000038536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280859 RMS 0.000066412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123344 RMS 0.000023422 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -9.22D-06 DEPred=-1.40D-06 R= 6.58D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 2.2234D+00 3.2281D-01 Trust test= 6.58D+00 RLast= 1.08D-01 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00080 0.00248 0.00314 0.00642 0.00979 Eigenvalues --- 0.01136 0.01179 0.01542 0.01632 0.01818 Eigenvalues --- 0.01867 0.02114 0.02191 0.02469 0.02758 Eigenvalues --- 0.03380 0.03709 0.03789 0.04188 0.04991 Eigenvalues --- 0.05466 0.05789 0.05989 0.06569 0.07166 Eigenvalues --- 0.08994 0.09315 0.09476 0.11622 0.11959 Eigenvalues --- 0.13637 0.14966 0.15660 0.15956 0.15957 Eigenvalues --- 0.15988 0.16897 0.20389 0.20604 0.21242 Eigenvalues --- 0.25189 0.27181 0.27865 0.30227 0.30454 Eigenvalues --- 0.30886 0.31493 0.32008 0.32402 0.32888 Eigenvalues --- 0.32911 0.33300 0.34152 0.35161 0.35177 Eigenvalues --- 0.35693 0.37426 0.38269 0.40133 0.44137 Eigenvalues --- 0.53656 0.55085 0.57315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.80624162D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22386 -0.05482 -0.69958 0.61802 -0.08749 Iteration 1 RMS(Cart)= 0.00341251 RMS(Int)= 0.00001149 Iteration 2 RMS(Cart)= 0.00000964 RMS(Int)= 0.00000935 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77449 0.00012 0.00052 0.00003 0.00056 2.77504 R2 2.53956 -0.00004 -0.00005 0.00000 -0.00005 2.53951 R3 2.05567 -0.00001 0.00010 -0.00001 0.00012 2.05578 R4 2.53933 -0.00007 -0.00012 -0.00004 -0.00016 2.53917 R5 2.05563 -0.00001 -0.00004 0.00000 -0.00005 2.05558 R6 2.85806 0.00003 0.00020 -0.00005 0.00015 2.85821 R7 2.05608 0.00001 0.00003 0.00002 0.00004 2.05613 R8 2.90929 0.00003 -0.00011 0.00009 -0.00002 2.90927 R9 2.08607 -0.00006 -0.00022 0.00000 -0.00022 2.08585 R10 2.07207 0.00000 0.00000 0.00001 0.00001 2.07208 R11 2.85790 0.00002 0.00020 -0.00007 0.00013 2.85802 R12 2.07209 0.00000 -0.00001 0.00001 0.00000 2.07209 R13 2.08625 -0.00006 -0.00021 0.00000 -0.00021 2.08604 R14 2.05611 0.00002 0.00003 0.00002 0.00005 2.05615 R15 5.11827 -0.00004 -0.00822 -0.00201 -0.01024 5.10803 R16 5.04384 0.00001 -0.00804 -0.00032 -0.00835 5.03549 R17 5.20715 0.00001 -0.00267 0.00028 -0.00240 5.20475 R18 5.00009 0.00006 -0.00514 0.00119 -0.00396 4.99613 R19 2.51401 -0.00005 -0.00010 -0.00002 -0.00013 2.51388 R20 2.62993 0.00000 0.00014 -0.00010 0.00003 2.62996 R21 2.03782 0.00002 0.00006 0.00000 0.00006 2.03788 R22 2.62962 0.00001 0.00016 -0.00007 0.00009 2.62971 R23 2.03784 0.00003 0.00006 0.00001 0.00007 2.03791 R24 2.08597 -0.00003 -0.00017 0.00004 -0.00013 2.08584 R25 2.06202 -0.00002 -0.00015 0.00008 -0.00005 2.06197 R26 2.69952 -0.00003 -0.00002 0.00000 -0.00001 2.69951 R27 2.69901 0.00002 0.00001 0.00005 0.00008 2.69908 A1 2.10616 -0.00001 -0.00030 -0.00002 -0.00033 2.10583 A2 2.06649 0.00000 0.00054 0.00018 0.00074 2.06723 A3 2.11023 0.00001 -0.00021 -0.00016 -0.00037 2.10986 A4 2.10559 -0.00001 -0.00019 -0.00001 -0.00019 2.10540 A5 2.06598 -0.00006 -0.00004 -0.00001 -0.00008 2.06590 A6 2.11145 0.00007 0.00025 0.00002 0.00029 2.11175 A7 2.10228 0.00001 -0.00006 0.00013 0.00006 2.10234 A8 2.10812 0.00000 -0.00001 -0.00002 -0.00002 2.10810 A9 2.07062 -0.00001 0.00010 -0.00011 -0.00001 2.07061 A10 1.95254 -0.00001 -0.00052 0.00010 -0.00043 1.95212 A11 1.89305 0.00001 0.00050 0.00003 0.00053 1.89358 A12 1.93605 -0.00001 -0.00032 -0.00010 -0.00041 1.93564 A13 1.91061 0.00001 0.00012 0.00004 0.00016 1.91077 A14 1.91904 0.00001 0.00009 -0.00001 0.00008 1.91912 A15 1.84937 -0.00001 0.00017 -0.00007 0.00011 1.84948 A16 1.95269 0.00000 -0.00046 0.00011 -0.00035 1.95234 A17 1.91905 0.00001 0.00016 0.00002 0.00018 1.91923 A18 1.91114 0.00000 -0.00002 -0.00001 -0.00003 1.91111 A19 1.93577 -0.00002 -0.00027 -0.00007 -0.00034 1.93543 A20 1.89309 0.00001 0.00043 0.00001 0.00044 1.89353 A21 1.84891 0.00000 0.00020 -0.00007 0.00014 1.84905 A22 2.10253 0.00001 -0.00007 0.00012 0.00005 2.10259 A23 2.10804 0.00001 0.00002 0.00000 0.00003 2.10806 A24 2.07058 -0.00001 0.00009 -0.00012 -0.00004 2.07054 A25 1.76549 0.00004 0.00063 0.00133 0.00196 1.76745 A26 2.51764 0.00004 0.00101 0.00108 0.00210 2.51974 A27 0.79035 0.00000 0.00118 0.00028 0.00145 0.79180 A28 1.81932 0.00006 0.00094 0.00073 0.00167 1.82099 A29 2.55156 0.00004 0.00041 0.00029 0.00065 2.55221 A30 0.78612 -0.00002 0.00047 -0.00007 0.00039 0.78651 A31 1.92521 0.00002 0.00002 0.00000 0.00002 1.92523 A32 2.31451 -0.00005 -0.00001 -0.00028 -0.00029 2.31423 A33 2.04211 0.00003 -0.00001 0.00027 0.00027 2.04238 A34 1.92542 -0.00001 -0.00001 -0.00008 -0.00009 1.92534 A35 2.31437 -0.00004 -0.00003 -0.00023 -0.00026 2.31411 A36 2.04209 0.00005 0.00005 0.00030 0.00035 2.04243 A37 1.94754 0.00003 0.00070 -0.00004 0.00065 1.94818 A38 1.90633 0.00000 0.00012 -0.00005 0.00006 1.90640 A39 1.90660 0.00001 0.00012 0.00001 0.00013 1.90674 A40 1.91739 -0.00002 -0.00047 0.00008 -0.00038 1.91702 A41 1.91659 -0.00001 -0.00051 0.00020 -0.00032 1.91627 A42 1.86760 0.00000 0.00003 -0.00020 -0.00018 1.86742 A43 0.95427 0.00000 0.00152 0.00024 0.00176 0.95602 A44 1.75858 0.00003 0.00022 0.00035 0.00058 1.75916 A45 1.73581 0.00004 -0.00030 0.00017 -0.00014 1.73567 A46 1.88497 -0.00001 -0.00013 0.00051 0.00037 1.88534 A47 1.66746 0.00002 0.00064 -0.00019 0.00044 1.66791 A48 1.80706 -0.00001 -0.00013 0.00006 -0.00007 1.80699 A49 1.89151 0.00000 0.00102 0.00115 0.00218 1.89369 A50 1.63195 0.00000 -0.00012 -0.00041 -0.00053 1.63142 A51 1.80723 0.00000 -0.00014 0.00008 -0.00006 1.80718 D1 0.24214 0.00001 0.00151 -0.00005 0.00146 0.24360 D2 -2.91850 0.00002 0.00280 -0.00003 0.00278 -2.91572 D3 -2.92545 0.00001 0.00297 0.00003 0.00299 -2.92246 D4 0.19710 0.00002 0.00426 0.00005 0.00431 0.20141 D5 0.03049 -0.00001 -0.00042 -0.00015 -0.00056 0.02992 D6 3.10262 -0.00001 0.00030 -0.00014 0.00016 3.10278 D7 -3.08445 0.00000 -0.00192 -0.00023 -0.00215 -3.08660 D8 -0.01232 -0.00001 -0.00120 -0.00022 -0.00142 -0.01374 D9 -0.98141 0.00000 -0.00116 0.00081 -0.00032 -0.98173 D10 -0.67545 0.00001 0.00243 0.00319 0.00561 -0.66984 D11 2.13412 0.00000 0.00030 0.00089 0.00121 2.13533 D12 2.44008 0.00000 0.00389 0.00327 0.00714 2.44722 D13 0.03579 0.00000 -0.00055 -0.00013 -0.00067 0.03512 D14 3.10575 -0.00001 0.00010 -0.00017 -0.00008 3.10568 D15 -3.08626 -0.00001 -0.00187 -0.00015 -0.00202 -3.08828 D16 -0.01629 -0.00002 -0.00123 -0.00020 -0.00143 -0.01772 D17 0.71497 -0.00003 -0.00555 -0.00156 -0.00713 0.70784 D18 0.34195 -0.00003 -0.00929 -0.00292 -0.01222 0.32973 D19 -2.44574 -0.00003 -0.00426 -0.00154 -0.00581 -2.45155 D20 -2.81875 -0.00002 -0.00800 -0.00290 -0.01090 -2.82966 D21 -0.52851 -0.00001 -0.00131 0.00047 -0.00083 -0.52935 D22 1.58060 0.00000 -0.00115 0.00060 -0.00055 1.58006 D23 -2.67834 -0.00001 -0.00082 0.00048 -0.00033 -2.67867 D24 2.68319 0.00000 -0.00193 0.00052 -0.00141 2.68177 D25 -1.49088 0.00001 -0.00177 0.00064 -0.00113 -1.49201 D26 0.53336 0.00000 -0.00144 0.00053 -0.00091 0.53245 D27 0.73808 0.00001 0.00217 -0.00064 0.00153 0.73961 D28 2.89725 0.00000 0.00161 -0.00064 0.00097 2.89821 D29 -1.36131 0.00000 0.00194 -0.00072 0.00122 -1.36009 D30 -1.36081 0.00000 0.00179 -0.00076 0.00103 -1.35978 D31 0.79835 -0.00001 0.00123 -0.00077 0.00047 0.79882 D32 2.82299 -0.00001 0.00156 -0.00084 0.00072 2.82370 D33 2.89750 -0.00001 0.00146 -0.00070 0.00076 2.89826 D34 -1.22652 -0.00002 0.00090 -0.00070 0.00020 -1.22632 D35 0.79811 -0.00002 0.00123 -0.00078 0.00045 0.79856 D36 -0.52346 0.00000 -0.00144 0.00049 -0.00095 -0.52441 D37 2.68612 0.00000 -0.00214 0.00048 -0.00166 2.68445 D38 -2.67320 -0.00001 -0.00112 0.00044 -0.00068 -2.67388 D39 0.53638 0.00000 -0.00182 0.00042 -0.00139 0.53499 D40 1.58643 0.00000 -0.00146 0.00055 -0.00091 1.58552 D41 -1.48718 0.00000 -0.00217 0.00054 -0.00163 -1.48880 D42 0.87010 -0.00001 -0.00125 -0.00106 -0.00233 0.86777 D43 2.51122 0.00002 -0.00157 -0.00106 -0.00266 2.50856 D44 -2.02124 -0.00001 0.00091 0.00041 0.00134 -2.01990 D45 -0.38012 0.00001 0.00059 0.00041 0.00101 -0.37911 D46 1.69558 -0.00002 -0.00507 -0.00340 -0.00845 1.68713 D47 -0.14615 -0.00002 -0.00503 -0.00352 -0.00854 -0.15468 D48 2.12448 -0.00002 -0.00050 -0.00020 -0.00070 2.12378 D49 0.28275 -0.00002 -0.00047 -0.00032 -0.00079 0.28196 D50 -0.79610 0.00000 0.00291 0.00126 0.00420 -0.79190 D51 -2.48108 -0.00002 0.00231 0.00092 0.00324 -2.47785 D52 2.05488 0.00001 0.00037 0.00033 0.00072 2.05560 D53 0.36990 -0.00001 -0.00023 -0.00001 -0.00024 0.36965 D54 -1.60788 0.00001 0.00518 0.00185 0.00703 -1.60085 D55 0.24544 0.00001 0.00525 0.00194 0.00719 0.25264 D56 -2.13053 0.00001 0.00009 -0.00008 0.00000 -2.13053 D57 -0.27721 0.00001 0.00016 0.00001 0.00016 -0.27704 D58 0.00027 0.00000 -0.00011 0.00005 -0.00006 0.00021 D59 -3.08320 0.00000 -0.00016 0.00010 -0.00006 -3.08326 D60 3.08271 0.00000 0.00011 -0.00004 0.00006 3.08278 D61 -0.00075 0.00000 0.00006 0.00001 0.00007 -0.00069 D62 1.51225 0.00001 0.00041 -0.00027 0.00013 1.51238 D63 -0.24219 0.00000 -0.00019 -0.00024 -0.00044 -0.24263 D64 -1.58050 0.00001 0.00023 -0.00018 0.00005 -1.58045 D65 2.94825 0.00000 -0.00037 -0.00015 -0.00052 2.94772 D66 -1.47577 0.00001 0.00025 0.00025 0.00049 -1.47528 D67 0.24184 0.00000 0.00036 0.00016 0.00053 0.24236 D68 1.61782 0.00000 0.00028 0.00019 0.00047 1.61829 D69 -2.94776 0.00000 0.00040 0.00011 0.00050 -2.94726 D70 2.66793 0.00000 -0.00104 -0.00036 -0.00139 2.66654 D71 -2.64491 0.00001 0.00050 -0.00007 0.00043 -2.64449 D72 -1.49832 0.00000 -0.00075 -0.00039 -0.00114 -1.49946 D73 -0.52797 0.00001 0.00079 -0.00010 0.00068 -0.52730 D74 0.55120 -0.00002 -0.00130 -0.00047 -0.00177 0.54942 D75 1.52154 -0.00001 0.00024 -0.00018 0.00004 1.52158 D76 2.68827 0.00000 0.00020 -0.00007 0.00014 2.68840 D77 -1.67433 -0.00001 0.00022 0.00042 0.00064 -1.67369 D78 0.54679 -0.00002 -0.00044 -0.00003 -0.00046 0.54633 D79 2.46738 -0.00003 -0.00042 0.00046 0.00004 2.46741 D80 -1.53302 0.00001 0.00041 -0.00020 0.00023 -1.53279 D81 0.38757 0.00000 0.00044 0.00029 0.00073 0.38830 D82 -2.69158 0.00000 0.00073 0.00065 0.00138 -2.69020 D83 1.67429 0.00000 -0.00028 -0.00044 -0.00073 1.67356 D84 -0.55045 0.00003 0.00134 0.00073 0.00207 -0.54838 D85 -2.46777 0.00004 0.00033 -0.00037 -0.00004 -2.46781 D86 1.52987 0.00000 0.00051 0.00082 0.00134 1.53121 D87 -0.38744 0.00000 -0.00050 -0.00027 -0.00077 -0.38821 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.014390 0.001800 NO RMS Displacement 0.003414 0.001200 NO Predicted change in Energy=-9.591141D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.081807 -0.698247 -0.241723 2 6 0 1.096331 0.757536 -0.049505 3 6 0 2.258761 1.429208 0.005856 4 6 0 3.573177 0.702917 -0.174346 5 6 0 3.496812 -0.751914 0.323408 6 6 0 2.204402 -1.420874 -0.088326 7 1 0 0.137489 -1.178982 -0.487947 8 1 0 0.144399 1.277909 0.029678 9 1 0 2.271796 2.511713 0.114852 10 1 0 3.833932 0.711780 -1.246850 11 1 0 4.362973 -1.317791 -0.039723 12 1 0 2.188632 -2.503592 -0.194946 13 1 0 4.385752 1.231613 0.338016 14 1 0 3.564072 -0.768409 1.425118 15 6 0 -3.093469 0.855279 -0.705896 16 6 0 -3.114803 -0.440687 -1.005363 17 6 0 -2.372953 -0.250691 1.073340 18 1 0 -3.220180 -0.396418 1.765653 19 1 0 -1.414375 -0.383610 1.577384 20 8 0 -2.446414 1.059654 0.509184 21 8 0 -2.483561 -1.177488 -0.007788 22 1 0 -3.429116 1.732467 -1.235830 23 1 0 -3.474391 -0.985540 -1.863740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468490 0.000000 3 C 2.443887 1.343671 0.000000 4 C 2.859148 2.480592 1.512502 0.000000 5 C 2.480827 2.860037 2.528023 1.539521 0.000000 6 C 1.343853 2.444340 2.852156 2.528128 1.512400 7 H 1.087873 2.204929 3.397984 3.929865 3.482202 8 H 2.203993 1.087765 2.119903 3.482637 3.930030 9 H 3.441956 2.117987 1.088056 2.246991 3.492194 10 H 3.251561 2.988342 2.136619 1.103783 2.172961 11 H 3.345249 3.870146 3.460605 2.173744 1.096502 12 H 2.118141 3.442272 3.938547 3.492720 2.246865 13 H 3.869950 3.345925 2.161819 1.096500 2.173662 14 H 2.990807 3.254653 2.923638 2.173285 1.103884 15 C 4.479044 4.242031 5.429766 6.689539 6.861075 16 C 4.273290 4.481411 5.778777 6.835751 6.750995 17 C 3.723582 3.783284 5.041266 6.150005 5.938667 18 H 4.756863 4.822725 6.037267 7.149954 6.879275 19 H 3.104685 3.201972 4.387247 5.396737 5.082112 20 O 4.012782 3.599229 4.746429 6.068769 6.215966 21 O 3.605030 4.069605 5.411531 6.344111 6.004637 22 H 5.219678 4.778862 5.829725 7.156733 7.521426 23 H 4.844834 5.217400 6.495801 7.441314 7.309984 6 7 8 9 10 6 C 0.000000 7 H 2.119042 0.000000 8 H 3.397200 2.510836 0.000000 9 H 3.938408 4.305794 2.460761 0.000000 10 H 2.923313 4.220735 3.944956 2.744860 0.000000 11 H 2.161577 4.251457 4.953670 4.366007 2.419959 12 H 1.088070 2.459193 4.304544 5.025552 3.761932 13 H 3.460598 4.953879 4.252798 2.481384 1.756853 14 H 2.136569 3.945866 4.222421 3.761113 3.066463 15 C 5.799113 3.824240 3.347159 5.674811 6.949972 16 C 5.485952 3.374937 3.827176 6.243957 7.047794 17 C 4.865283 3.098655 3.124566 5.488467 6.695898 18 H 5.823473 4.118867 4.139731 6.429944 7.750082 19 H 4.116559 2.703052 2.754236 4.910168 6.059777 20 O 5.304727 3.561224 2.643837 4.952321 6.530499 21 O 4.694968 2.664668 3.596742 6.019856 6.709346 22 H 6.557199 4.664390 3.818133 5.910327 7.334425 23 H 5.965761 3.869871 4.669462 7.011724 7.528149 11 12 13 14 15 11 H 0.000000 12 H 2.481526 0.000000 13 H 2.577337 4.366135 0.000000 14 H 1.756650 2.743593 2.420131 0.000000 15 C 7.795162 6.280421 7.561093 7.176381 0.000000 16 C 7.590711 5.747937 7.801254 7.114914 1.330288 17 C 6.910160 5.243298 6.958306 5.969929 2.215399 18 H 7.849364 6.126939 7.908150 6.802972 2.773330 19 H 6.071694 4.540610 6.147068 4.995617 3.093149 20 O 7.233346 5.888648 6.836473 6.348756 1.391714 21 O 6.848045 4.860347 7.287716 6.228518 2.234164 22 H 8.452893 7.112435 7.987490 7.889214 1.078400 23 H 8.053676 6.095834 8.458448 7.771982 2.207787 16 17 18 19 20 16 C 0.000000 17 C 2.215275 0.000000 18 H 2.773372 1.103779 0.000000 19 H 3.092780 1.091146 1.815638 0.000000 20 O 2.234192 1.428521 2.073059 2.071030 0.000000 21 O 1.391581 1.428294 2.073107 2.070307 2.296398 22 H 2.207829 3.221903 3.685744 4.055999 2.112688 23 H 1.078416 3.221740 3.685673 4.055529 3.297017 21 22 23 21 O 0.000000 22 H 3.296968 0.000000 23 H 2.112616 2.789962 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071218 -0.692839 -0.257583 2 6 0 1.083998 0.761207 -0.052520 3 6 0 2.244710 1.437040 -0.014443 4 6 0 3.558022 0.717706 -0.227588 5 6 0 3.497298 -0.741832 0.258405 6 6 0 2.199451 -1.412278 -0.133322 7 1 0 0.123996 -1.175151 -0.489129 8 1 0 0.131854 1.277002 0.050482 9 1 0 2.255764 2.518566 0.104067 10 1 0 3.797102 0.737248 -1.304990 11 1 0 4.358149 -1.300926 -0.127165 12 1 0 2.185711 -2.494050 -0.249404 13 1 0 4.378701 1.245055 0.273113 14 1 0 3.586781 -0.767944 1.358346 15 6 0 -3.118510 0.847930 -0.623689 16 6 0 -3.140872 -0.445371 -0.934391 17 6 0 -2.358073 -0.271051 1.130623 18 1 0 -3.190626 -0.426405 1.838470 19 1 0 -1.389039 -0.404620 1.614082 20 8 0 -2.447923 1.043998 0.579946 21 8 0 -2.486845 -1.188544 0.043586 22 1 0 -3.468133 1.728479 -1.138806 23 1 0 -3.515561 -0.983943 -1.790270 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4836209 0.4566514 0.4196029 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 571.4489031374 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= 1.38D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000914 0.000041 0.000000 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.532663735 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0094 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 0.000049147 -0.000062822 -0.000110233 2 6 0.000021571 0.000043086 -0.000033944 3 6 -0.000002827 -0.000018579 -0.000002955 4 6 -0.000007908 0.000010928 -0.000006717 5 6 -0.000012805 -0.000014595 0.000003272 6 6 0.000002911 0.000013503 -0.000003832 7 1 0.000001356 0.000088375 0.000174914 8 1 0.000052867 -0.000045001 0.000038554 9 1 0.000003879 0.000001634 -0.000005677 10 1 0.000005507 0.000006026 0.000003816 11 1 -0.000000051 -0.000001698 -0.000002830 12 1 0.000002224 -0.000002414 0.000006569 13 1 -0.000000217 0.000000445 0.000004249 14 1 0.000005591 -0.000005513 -0.000001439 15 6 0.000050150 0.000032499 0.000024254 16 6 0.000021859 -0.000031812 0.000013368 17 6 0.000005908 -0.000009078 0.000040033 18 1 0.000013892 -0.000006117 0.000005714 19 1 -0.000012045 0.000013599 -0.000105951 20 8 -0.000118550 0.000005898 0.000007791 21 8 -0.000078358 -0.000022857 -0.000032478 22 1 -0.000002960 -0.000006057 -0.000011378 23 1 -0.000001141 0.000010549 -0.000005099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174914 RMS 0.000039874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072141 RMS 0.000015381 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -1.64D-06 DEPred=-9.59D-07 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-02 DXNew= 2.2234D+00 9.6822D-02 Trust test= 1.70D+00 RLast= 3.23D-02 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00231 0.00354 0.00559 0.00884 Eigenvalues --- 0.01055 0.01212 0.01525 0.01632 0.01772 Eigenvalues --- 0.01856 0.02093 0.02170 0.02469 0.02704 Eigenvalues --- 0.03263 0.03643 0.03791 0.04204 0.04975 Eigenvalues --- 0.05466 0.05791 0.05973 0.06556 0.07142 Eigenvalues --- 0.09048 0.09312 0.09474 0.11433 0.11945 Eigenvalues --- 0.13990 0.14941 0.15092 0.15957 0.15958 Eigenvalues --- 0.16011 0.16959 0.20383 0.20564 0.21251 Eigenvalues --- 0.25155 0.27038 0.27819 0.30251 0.30414 Eigenvalues --- 0.30872 0.31489 0.32001 0.32402 0.32798 Eigenvalues --- 0.32895 0.33300 0.34128 0.35142 0.35177 Eigenvalues --- 0.35436 0.37427 0.38162 0.40131 0.44188 Eigenvalues --- 0.53639 0.55029 0.57139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.66391421D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.79444 -0.69936 -0.39222 0.67097 -0.37383 Iteration 1 RMS(Cart)= 0.00276724 RMS(Int)= 0.00000589 Iteration 2 RMS(Cart)= 0.00000684 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77504 0.00000 0.00035 -0.00003 0.00031 2.77536 R2 2.53951 0.00000 -0.00004 0.00001 -0.00003 2.53949 R3 2.05578 -0.00002 0.00010 -0.00005 0.00005 2.05583 R4 2.53917 -0.00001 -0.00012 0.00002 -0.00010 2.53907 R5 2.05558 0.00002 -0.00004 0.00003 -0.00001 2.05557 R6 2.85821 0.00000 0.00006 -0.00001 0.00005 2.85826 R7 2.05613 0.00000 0.00002 0.00000 0.00003 2.05616 R8 2.90927 0.00001 0.00002 0.00002 0.00004 2.90931 R9 2.08585 0.00000 -0.00010 -0.00001 -0.00012 2.08573 R10 2.07208 0.00000 -0.00001 0.00002 0.00001 2.07210 R11 2.85802 -0.00001 0.00004 -0.00002 0.00002 2.85804 R12 2.07209 0.00000 -0.00001 0.00002 0.00001 2.07209 R13 2.08604 0.00000 -0.00009 -0.00001 -0.00011 2.08593 R14 2.05615 0.00000 0.00003 0.00000 0.00003 2.05618 R15 5.10803 -0.00004 -0.00588 -0.00189 -0.00777 5.10026 R16 5.03549 0.00003 -0.00393 0.00029 -0.00365 5.03184 R17 5.20475 0.00000 -0.00120 0.00024 -0.00096 5.20379 R18 4.99613 0.00007 -0.00112 0.00181 0.00070 4.99682 R19 2.51388 0.00003 -0.00007 0.00007 0.00000 2.51387 R20 2.62996 -0.00003 -0.00009 -0.00002 -0.00011 2.62984 R21 2.03788 0.00000 0.00003 0.00000 0.00003 2.03791 R22 2.62971 -0.00002 -0.00004 0.00000 -0.00004 2.62967 R23 2.03791 0.00000 0.00003 0.00000 0.00003 2.03794 R24 2.08584 -0.00001 -0.00007 -0.00001 -0.00008 2.08576 R25 2.06197 -0.00002 0.00006 -0.00009 -0.00002 2.06195 R26 2.69951 -0.00001 0.00004 -0.00001 0.00002 2.69953 R27 2.69908 0.00001 0.00008 -0.00004 0.00004 2.69912 A1 2.10583 0.00001 -0.00023 0.00003 -0.00019 2.10564 A2 2.06723 -0.00004 0.00054 0.00002 0.00055 2.06778 A3 2.10986 0.00003 -0.00029 -0.00005 -0.00034 2.10952 A4 2.10540 0.00000 -0.00012 -0.00001 -0.00012 2.10528 A5 2.06590 -0.00002 -0.00009 0.00013 0.00005 2.06595 A6 2.11175 0.00003 0.00022 -0.00012 0.00008 2.11183 A7 2.10234 0.00000 0.00013 0.00003 0.00016 2.10251 A8 2.10810 0.00000 -0.00003 -0.00001 -0.00004 2.10806 A9 2.07061 0.00000 -0.00008 -0.00002 -0.00010 2.07051 A10 1.95212 0.00000 -0.00021 0.00004 -0.00017 1.95195 A11 1.89358 0.00000 0.00035 -0.00004 0.00031 1.89389 A12 1.93564 0.00000 -0.00030 0.00002 -0.00028 1.93536 A13 1.91077 0.00000 0.00019 -0.00004 0.00015 1.91092 A14 1.91912 0.00000 -0.00004 0.00003 -0.00001 1.91911 A15 1.84948 0.00000 0.00002 -0.00001 0.00002 1.84950 A16 1.95234 0.00000 -0.00015 0.00003 -0.00012 1.95222 A17 1.91923 0.00000 0.00003 0.00002 0.00006 1.91929 A18 1.91111 0.00000 0.00006 -0.00004 0.00001 1.91112 A19 1.93543 0.00000 -0.00026 0.00002 -0.00023 1.93519 A20 1.89353 0.00000 0.00030 -0.00003 0.00027 1.89380 A21 1.84905 0.00000 0.00004 -0.00001 0.00003 1.84908 A22 2.10259 0.00000 0.00013 0.00002 0.00015 2.10273 A23 2.10806 0.00001 0.00000 0.00000 -0.00001 2.10806 A24 2.07054 0.00000 -0.00011 -0.00001 -0.00012 2.07043 A25 1.76745 0.00007 0.00122 0.00152 0.00274 1.77019 A26 2.51974 0.00007 0.00122 0.00116 0.00239 2.52212 A27 0.79180 0.00000 0.00080 0.00011 0.00091 0.79271 A28 1.82099 0.00004 0.00104 0.00078 0.00182 1.82282 A29 2.55221 0.00003 0.00033 0.00027 0.00061 2.55283 A30 0.78651 -0.00001 0.00014 -0.00018 -0.00003 0.78648 A31 1.92523 0.00000 0.00006 -0.00001 0.00006 1.92529 A32 2.31423 -0.00001 -0.00034 0.00004 -0.00030 2.31392 A33 2.04238 0.00001 0.00029 -0.00004 0.00025 2.04263 A34 1.92534 0.00000 0.00002 0.00001 0.00003 1.92537 A35 2.31411 -0.00001 -0.00033 0.00005 -0.00028 2.31383 A36 2.04243 0.00001 0.00031 -0.00006 0.00025 2.04268 A37 1.94818 0.00001 0.00023 0.00000 0.00023 1.94841 A38 1.90640 0.00000 0.00004 0.00004 0.00008 1.90648 A39 1.90674 0.00000 0.00007 -0.00004 0.00002 1.90676 A40 1.91702 -0.00001 -0.00020 -0.00003 -0.00023 1.91679 A41 1.91627 -0.00001 -0.00015 -0.00003 -0.00018 1.91610 A42 1.86742 0.00001 0.00000 0.00008 0.00007 1.86749 A43 0.95602 -0.00002 0.00103 0.00021 0.00124 0.95726 A44 1.75916 0.00003 0.00053 0.00068 0.00121 1.76037 A45 1.73567 0.00003 0.00016 0.00046 0.00063 1.73630 A46 1.88534 -0.00002 -0.00024 0.00019 -0.00004 1.88530 A47 1.66791 -0.00001 0.00008 -0.00026 -0.00018 1.66772 A48 1.80699 0.00000 0.00003 -0.00004 -0.00001 1.80698 A49 1.89369 -0.00001 0.00085 0.00085 0.00170 1.89538 A50 1.63142 -0.00002 -0.00047 -0.00037 -0.00084 1.63058 A51 1.80718 0.00000 0.00001 -0.00005 -0.00004 1.80713 D1 0.24360 0.00000 0.00071 -0.00015 0.00056 0.24416 D2 -2.91572 0.00000 0.00153 -0.00013 0.00140 -2.91432 D3 -2.92246 -0.00002 0.00164 -0.00005 0.00159 -2.92087 D4 0.20141 -0.00002 0.00246 -0.00003 0.00244 0.20384 D5 0.02992 0.00000 -0.00031 0.00007 -0.00024 0.02969 D6 3.10278 0.00000 0.00004 0.00011 0.00015 3.10293 D7 -3.08660 0.00001 -0.00128 -0.00003 -0.00131 -3.08791 D8 -0.01374 0.00001 -0.00094 0.00001 -0.00092 -0.01466 D9 -0.98173 0.00001 -0.00006 0.00096 0.00091 -0.98083 D10 -0.66984 0.00002 0.00346 0.00312 0.00658 -0.66326 D11 2.13533 0.00000 0.00088 0.00106 0.00195 2.13728 D12 2.44722 0.00001 0.00440 0.00322 0.00762 2.45484 D13 0.03512 0.00000 -0.00039 0.00004 -0.00035 0.03477 D14 3.10568 0.00000 -0.00010 0.00010 0.00000 3.10567 D15 -3.08828 0.00001 -0.00123 0.00002 -0.00122 -3.08949 D16 -0.01772 0.00000 -0.00094 0.00007 -0.00087 -0.01859 D17 0.70784 -0.00002 -0.00424 -0.00162 -0.00586 0.70198 D18 0.32973 -0.00002 -0.00724 -0.00283 -0.01006 0.31967 D19 -2.45155 -0.00002 -0.00342 -0.00159 -0.00501 -2.45656 D20 -2.82966 -0.00002 -0.00642 -0.00280 -0.00922 -2.83887 D21 -0.52935 0.00000 -0.00023 0.00013 -0.00011 -0.52945 D22 1.58006 0.00000 0.00011 0.00007 0.00018 1.58024 D23 -2.67867 0.00000 0.00018 0.00005 0.00023 -2.67844 D24 2.68177 0.00000 -0.00052 0.00007 -0.00045 2.68132 D25 -1.49201 0.00001 -0.00018 0.00001 -0.00016 -1.49217 D26 0.53245 0.00000 -0.00010 -0.00001 -0.00012 0.53234 D27 0.73961 0.00000 0.00051 -0.00019 0.00032 0.73993 D28 2.89821 0.00000 0.00010 -0.00012 -0.00003 2.89819 D29 -1.36009 0.00000 0.00020 -0.00014 0.00005 -1.36004 D30 -1.35978 0.00000 0.00008 -0.00014 -0.00006 -1.35985 D31 0.79882 0.00000 -0.00034 -0.00007 -0.00041 0.79841 D32 2.82370 0.00000 -0.00024 -0.00009 -0.00033 2.82337 D33 2.89826 0.00000 -0.00004 -0.00012 -0.00016 2.89809 D34 -1.22632 0.00000 -0.00046 -0.00005 -0.00051 -1.22684 D35 0.79856 0.00000 -0.00036 -0.00007 -0.00043 0.79813 D36 -0.52441 0.00000 -0.00032 0.00010 -0.00023 -0.52464 D37 2.68445 0.00001 -0.00066 0.00006 -0.00061 2.68385 D38 -2.67388 0.00000 -0.00007 0.00003 -0.00004 -2.67392 D39 0.53499 0.00000 -0.00041 -0.00001 -0.00042 0.53457 D40 1.58552 0.00000 -0.00015 0.00004 -0.00011 1.58541 D41 -1.48880 0.00001 -0.00049 0.00000 -0.00049 -1.48929 D42 0.86777 0.00001 -0.00152 -0.00108 -0.00260 0.86517 D43 2.50856 0.00002 -0.00154 -0.00096 -0.00250 2.50607 D44 -2.01990 -0.00001 0.00064 0.00021 0.00084 -2.01906 D45 -0.37911 0.00000 0.00062 0.00033 0.00095 -0.37816 D46 1.68713 -0.00001 -0.00511 -0.00328 -0.00840 1.67873 D47 -0.15468 -0.00001 -0.00509 -0.00322 -0.00831 -0.16299 D48 2.12378 -0.00001 -0.00052 -0.00035 -0.00087 2.12291 D49 0.28196 0.00000 -0.00049 -0.00029 -0.00078 0.28118 D50 -0.79190 0.00001 0.00255 0.00142 0.00397 -0.78793 D51 -2.47785 0.00000 0.00193 0.00088 0.00281 -2.47504 D52 2.05560 0.00002 0.00048 0.00056 0.00104 2.05664 D53 0.36965 0.00001 -0.00015 0.00003 -0.00012 0.36953 D54 -1.60085 0.00001 0.00427 0.00189 0.00616 -1.59469 D55 0.25264 0.00000 0.00429 0.00179 0.00607 0.25871 D56 -2.13053 0.00000 0.00009 0.00012 0.00021 -2.13031 D57 -0.27704 0.00000 0.00011 0.00002 0.00013 -0.27691 D58 0.00021 0.00000 -0.00009 -0.00001 -0.00010 0.00011 D59 -3.08326 0.00000 -0.00015 0.00005 -0.00010 -3.08336 D60 3.08278 0.00000 0.00011 -0.00005 0.00007 3.08284 D61 -0.00069 0.00000 0.00006 0.00001 0.00006 -0.00062 D62 1.51238 0.00000 0.00024 -0.00024 0.00000 1.51238 D63 -0.24263 0.00001 0.00022 0.00000 0.00022 -0.24241 D64 -1.58045 -0.00001 0.00010 -0.00021 -0.00012 -1.58056 D65 2.94772 0.00001 0.00007 0.00003 0.00010 2.94782 D66 -1.47528 0.00001 0.00018 0.00018 0.00037 -1.47491 D67 0.24236 -0.00001 -0.00008 0.00001 -0.00007 0.24229 D68 1.61829 0.00001 0.00021 0.00014 0.00035 1.61864 D69 -2.94726 -0.00001 -0.00006 -0.00003 -0.00009 -2.94735 D70 2.66654 0.00001 -0.00086 -0.00048 -0.00135 2.66519 D71 -2.64449 -0.00001 0.00024 -0.00017 0.00008 -2.64441 D72 -1.49946 0.00001 -0.00079 -0.00046 -0.00125 -1.50071 D73 -0.52730 -0.00001 0.00031 -0.00015 0.00017 -0.52713 D74 0.54942 0.00000 -0.00100 -0.00040 -0.00140 0.54802 D75 1.52158 -0.00001 0.00010 -0.00009 0.00002 1.52160 D76 2.68840 0.00000 -0.00016 -0.00010 -0.00026 2.68814 D77 -1.67369 -0.00002 -0.00038 0.00002 -0.00036 -1.67405 D78 0.54633 0.00000 -0.00034 -0.00010 -0.00045 0.54587 D79 2.46741 -0.00002 -0.00057 0.00002 -0.00055 2.46687 D80 -1.53279 0.00001 -0.00006 -0.00009 -0.00015 -1.53294 D81 0.38830 -0.00001 -0.00028 0.00003 -0.00025 0.38805 D82 -2.69020 0.00001 0.00107 0.00081 0.00187 -2.68833 D83 1.67356 0.00002 0.00032 0.00003 0.00035 1.67391 D84 -0.54838 0.00001 0.00130 0.00076 0.00206 -0.54632 D85 -2.46781 0.00002 0.00055 -0.00002 0.00053 -2.46727 D86 1.53121 0.00000 0.00098 0.00075 0.00172 1.53294 D87 -0.38821 0.00001 0.00023 -0.00003 0.00020 -0.38801 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.012292 0.001800 NO RMS Displacement 0.002768 0.001200 NO Predicted change in Energy=-6.603959D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.081328 -0.698687 -0.236850 2 6 0 1.096209 0.757459 -0.046156 3 6 0 2.258742 1.429159 0.005239 4 6 0 3.572814 0.702806 -0.177426 5 6 0 3.497762 -0.751310 0.322677 6 6 0 2.204421 -1.420875 -0.085166 7 1 0 0.136927 -1.180145 -0.481442 8 1 0 0.144482 1.277741 0.035957 9 1 0 2.272039 2.511791 0.113075 10 1 0 3.831137 0.710265 -1.250466 11 1 0 4.362947 -1.317775 -0.041873 12 1 0 2.188691 -2.503713 -0.190721 13 1 0 4.386407 1.232400 0.332402 14 1 0 3.567840 -0.766189 1.424178 15 6 0 -3.092378 0.856480 -0.705976 16 6 0 -3.113269 -0.438972 -1.007679 17 6 0 -2.374918 -0.252522 1.072550 18 1 0 -3.223092 -0.399524 1.763367 19 1 0 -1.416942 -0.386153 1.577526 20 8 0 -2.447552 1.058811 0.510561 21 8 0 -2.483798 -1.177529 -0.010311 22 1 0 -3.427219 1.734409 -1.235225 23 1 0 -3.471505 -0.982094 -1.867735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468655 0.000000 3 C 2.443898 1.343617 0.000000 4 C 2.859234 2.480683 1.512527 0.000000 5 C 2.480926 2.860049 2.527920 1.539542 0.000000 6 C 1.343838 2.444339 2.851984 2.528049 1.512410 7 H 1.087897 2.205449 3.398150 3.929790 3.482201 8 H 2.204171 1.087759 2.119898 3.482749 3.929852 9 H 3.442007 2.117926 1.088071 2.246960 3.492013 10 H 3.251771 2.988716 2.136827 1.103722 2.173044 11 H 3.345192 3.870167 3.460569 2.173806 1.096505 12 H 2.118136 3.442334 3.938374 3.492526 2.246812 13 H 3.869973 3.345785 2.161644 1.096507 2.173681 14 H 2.991039 3.254588 2.923470 2.173272 1.103829 15 C 4.478666 4.241395 5.428470 6.687882 6.860982 16 C 4.272736 4.480589 5.777060 6.833497 6.750788 17 C 3.722799 3.784216 5.043611 6.152285 5.941336 18 H 4.755881 4.823831 6.040331 7.153052 6.882531 19 H 3.103383 3.203142 4.390683 5.400310 5.085499 20 O 4.012532 3.599859 4.747811 6.069997 6.217604 21 O 3.604266 4.069633 5.411724 6.343984 6.005965 22 H 5.219550 4.778045 5.827699 7.154271 7.520719 23 H 4.844419 5.216149 6.492912 7.437638 7.309026 6 7 8 9 10 6 C 0.000000 7 H 2.118848 0.000000 8 H 3.397137 2.511764 0.000000 9 H 3.938240 4.306106 2.460757 0.000000 10 H 2.923335 4.220455 3.945673 2.745092 0.000000 11 H 2.161420 4.251048 4.953605 4.365945 2.420013 12 H 1.088085 2.458880 4.304598 5.025388 3.761694 13 H 3.460533 4.953867 4.252512 2.481028 1.756821 14 H 2.136737 3.946380 4.221870 3.760750 3.066426 15 C 5.798951 3.824483 3.347416 5.673436 6.946432 16 C 5.485708 3.374913 3.827430 6.242166 7.043044 17 C 4.865768 3.095923 3.124678 5.491469 6.696155 18 H 5.823928 4.115612 4.139773 6.433948 7.750934 19 H 4.116972 2.698940 2.753729 4.914394 6.061518 20 O 5.305147 3.560410 2.644205 4.954158 6.530286 21 O 4.695127 2.662737 3.596992 6.020323 6.706725 22 H 6.556967 4.665399 3.818573 5.907942 7.330268 23 H 5.965419 3.870635 4.669717 7.008505 7.521548 11 12 13 14 15 11 H 0.000000 12 H 2.481128 0.000000 13 H 2.577600 4.366022 0.000000 14 H 1.756630 2.743891 2.419997 0.000000 15 C 7.794248 6.280612 7.559879 7.178378 0.000000 16 C 7.589393 5.748161 7.799644 7.117458 1.330285 17 C 6.911984 5.243114 6.961920 5.975271 2.215353 18 H 7.851756 6.126457 7.912984 6.809277 2.773497 19 H 6.074330 4.539972 6.152146 5.001599 3.092831 20 O 7.234379 5.888813 6.838484 6.352185 1.391654 21 O 6.848254 4.860398 7.288685 6.232919 2.234170 22 H 8.451426 7.112743 7.985124 7.890263 1.078416 23 H 8.051403 6.096354 8.455257 7.774039 2.207663 16 17 18 19 20 16 C 0.000000 17 C 2.215237 0.000000 18 H 2.773502 1.103738 0.000000 19 H 3.092507 1.091136 1.815736 0.000000 20 O 2.234186 1.428531 2.073095 2.070867 0.000000 21 O 1.391561 1.428313 2.073109 2.070189 2.296484 22 H 2.207697 3.221964 3.686040 4.055806 2.112806 23 H 1.078430 3.221809 3.685919 4.055391 3.296978 21 22 23 21 O 0.000000 22 H 3.296944 0.000000 23 H 2.112767 2.789519 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070923 -0.692995 -0.253667 2 6 0 1.083996 0.761199 -0.048491 3 6 0 2.244715 1.437088 -0.013669 4 6 0 3.557643 0.717992 -0.230136 5 6 0 3.498337 -0.741397 0.256541 6 6 0 2.199641 -1.412085 -0.131984 7 1 0 0.123656 -1.175811 -0.484090 8 1 0 0.132108 1.276732 0.058057 9 1 0 2.255982 2.518621 0.104899 10 1 0 3.794241 0.737348 -1.308027 11 1 0 4.358185 -1.300611 -0.131101 12 1 0 2.185987 -2.493857 -0.248223 13 1 0 4.379293 1.245726 0.268579 14 1 0 3.590674 -0.767119 1.356200 15 6 0 -3.117400 0.849771 -0.622822 16 6 0 -3.139344 -0.442642 -0.937222 17 6 0 -2.359916 -0.274206 1.129514 18 1 0 -3.193407 -0.431643 1.835732 19 1 0 -1.391438 -0.409018 1.613718 20 8 0 -2.448958 1.042431 0.582486 21 8 0 -2.487024 -1.188661 0.039700 22 1 0 -3.466251 1.731627 -1.136255 23 1 0 -3.512744 -0.978504 -1.795379 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4834564 0.4566131 0.4195859 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 571.4444640457 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= 1.38D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000655 0.000056 -0.000015 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.532665023 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0094 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 0.000089010 -0.000015958 -0.000146251 2 6 -0.000028942 -0.000092429 0.000000427 3 6 0.000037882 0.000030663 -0.000013109 4 6 -0.000022378 0.000014216 0.000053919 5 6 -0.000013677 -0.000011477 -0.000048356 6 6 0.000024898 -0.000011799 0.000010233 7 1 -0.000015976 0.000142864 0.000212576 8 1 0.000046686 -0.000035994 -0.000017959 9 1 0.000000675 -0.000006089 0.000004772 10 1 -0.000002007 0.000003631 -0.000027221 11 1 0.000007135 0.000007178 0.000003138 12 1 -0.000002566 0.000005972 -0.000002192 13 1 0.000006866 -0.000007758 -0.000003471 14 1 -0.000004814 -0.000008402 0.000025358 15 6 0.000017815 0.000022141 -0.000021373 16 6 0.000009748 -0.000009331 -0.000020890 17 6 0.000060436 -0.000008755 0.000022684 18 1 0.000005317 -0.000005214 0.000020499 19 1 -0.000024693 0.000000525 -0.000068556 20 8 -0.000120159 0.000011511 0.000018026 21 8 -0.000092469 -0.000019195 -0.000027395 22 1 0.000009366 0.000000643 0.000012536 23 1 0.000011846 -0.000006944 0.000012603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212576 RMS 0.000047728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095969 RMS 0.000019734 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 DE= -1.29D-06 DEPred=-6.60D-07 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 2.2234D+00 8.1805D-02 Trust test= 1.95D+00 RLast= 2.73D-02 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00048 0.00190 0.00348 0.00419 0.00738 Eigenvalues --- 0.01081 0.01236 0.01527 0.01632 0.01754 Eigenvalues --- 0.01851 0.02077 0.02160 0.02469 0.02593 Eigenvalues --- 0.03007 0.03609 0.03794 0.04281 0.04964 Eigenvalues --- 0.05466 0.05916 0.05977 0.06565 0.07087 Eigenvalues --- 0.09063 0.09310 0.09499 0.11129 0.11943 Eigenvalues --- 0.13584 0.14761 0.15754 0.15958 0.15958 Eigenvalues --- 0.16507 0.17280 0.20384 0.20942 0.21248 Eigenvalues --- 0.25134 0.27070 0.27769 0.30247 0.30799 Eigenvalues --- 0.30870 0.31462 0.32023 0.32402 0.32894 Eigenvalues --- 0.33253 0.33338 0.34144 0.35170 0.35178 Eigenvalues --- 0.36592 0.37427 0.38722 0.40144 0.44311 Eigenvalues --- 0.53722 0.55242 0.57708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.52634929D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.41262 -3.97860 0.18078 0.65618 -0.27097 Iteration 1 RMS(Cart)= 0.00735792 RMS(Int)= 0.00005634 Iteration 2 RMS(Cart)= 0.00005369 RMS(Int)= 0.00003552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77536 -0.00007 0.00030 -0.00004 0.00025 2.77561 R2 2.53949 0.00001 -0.00001 -0.00003 -0.00004 2.53944 R3 2.05583 -0.00002 -0.00003 0.00008 0.00004 2.05587 R4 2.53907 0.00003 -0.00013 0.00002 -0.00011 2.53896 R5 2.05557 0.00002 0.00005 -0.00006 0.00001 2.05557 R6 2.85826 -0.00001 -0.00006 0.00003 -0.00003 2.85824 R7 2.05616 -0.00001 0.00005 -0.00002 0.00003 2.05619 R8 2.90931 0.00000 0.00022 -0.00009 0.00015 2.90946 R9 2.08573 0.00003 -0.00013 0.00003 -0.00009 2.08564 R10 2.07210 0.00000 0.00006 -0.00004 0.00002 2.07212 R11 2.85804 -0.00001 -0.00014 0.00007 -0.00007 2.85798 R12 2.07209 0.00000 0.00005 -0.00004 0.00001 2.07211 R13 2.08593 0.00002 -0.00011 0.00002 -0.00009 2.08585 R14 2.05618 -0.00001 0.00005 -0.00002 0.00003 2.05621 R15 5.10026 -0.00004 -0.01667 -0.00276 -0.01943 5.08083 R16 5.03184 0.00004 -0.00464 0.00046 -0.00419 5.02766 R17 5.20379 0.00000 -0.00158 0.00032 -0.00127 5.20252 R18 4.99682 0.00006 0.00553 0.00288 0.00846 5.00528 R19 2.51387 0.00002 0.00009 -0.00011 0.00001 2.51388 R20 2.62984 0.00000 -0.00040 0.00016 -0.00023 2.62962 R21 2.03791 -0.00001 0.00004 -0.00001 0.00002 2.03793 R22 2.62967 -0.00001 -0.00020 0.00010 -0.00009 2.62958 R23 2.03794 -0.00001 0.00002 0.00000 0.00002 2.03795 R24 2.08576 0.00001 -0.00007 0.00000 -0.00007 2.08569 R25 2.06195 -0.00003 0.00002 -0.00002 -0.00006 2.06189 R26 2.69953 0.00000 0.00007 -0.00002 0.00003 2.69956 R27 2.69912 0.00001 0.00007 0.00005 0.00007 2.69919 A1 2.10564 0.00002 -0.00018 -0.00003 -0.00019 2.10545 A2 2.06778 -0.00007 0.00092 -0.00018 0.00064 2.06842 A3 2.10952 0.00004 -0.00071 0.00020 -0.00043 2.10909 A4 2.10528 0.00001 -0.00015 0.00003 -0.00012 2.10516 A5 2.06595 0.00000 0.00032 -0.00002 0.00025 2.06620 A6 2.11183 0.00000 -0.00016 -0.00002 -0.00012 2.11171 A7 2.10251 -0.00001 0.00046 -0.00014 0.00030 2.10281 A8 2.10806 0.00001 -0.00010 0.00003 -0.00006 2.10800 A9 2.07051 0.00001 -0.00034 0.00010 -0.00023 2.07028 A10 1.95195 0.00001 0.00007 -0.00013 -0.00005 1.95190 A11 1.89389 -0.00001 0.00027 0.00001 0.00029 1.89418 A12 1.93536 0.00001 -0.00039 0.00005 -0.00035 1.93501 A13 1.91092 0.00000 0.00016 0.00010 0.00025 1.91117 A14 1.91911 0.00000 -0.00001 -0.00006 -0.00007 1.91904 A15 1.84950 0.00000 -0.00011 0.00005 -0.00006 1.84944 A16 1.95222 0.00000 0.00012 -0.00013 -0.00001 1.95221 A17 1.91929 0.00000 0.00008 -0.00010 -0.00002 1.91927 A18 1.91112 0.00000 -0.00005 0.00014 0.00009 1.91121 A19 1.93519 0.00001 -0.00030 0.00004 -0.00026 1.93493 A20 1.89380 -0.00001 0.00024 0.00001 0.00025 1.89405 A21 1.84908 0.00000 -0.00009 0.00005 -0.00004 1.84904 A22 2.10273 -0.00002 0.00041 -0.00011 0.00028 2.10301 A23 2.10806 0.00001 -0.00004 -0.00002 -0.00005 2.10801 A24 2.07043 0.00001 -0.00035 0.00012 -0.00022 2.07021 A25 1.77019 0.00009 0.00800 0.00221 0.01018 1.78037 A26 2.52212 0.00010 0.00668 0.00177 0.00829 2.53041 A27 0.79271 0.00000 0.00180 0.00014 0.00194 0.79465 A28 1.82282 0.00004 0.00446 0.00110 0.00549 1.82831 A29 2.55283 0.00003 0.00162 0.00048 0.00200 2.55483 A30 0.78648 -0.00001 -0.00030 -0.00028 -0.00058 0.78590 A31 1.92529 -0.00001 0.00010 0.00004 0.00013 1.92542 A32 2.31392 0.00002 -0.00071 0.00024 -0.00047 2.31346 A33 2.04263 -0.00001 0.00062 -0.00028 0.00035 2.04297 A34 1.92537 0.00000 0.00007 -0.00006 0.00000 1.92537 A35 2.31383 0.00002 -0.00063 0.00028 -0.00034 2.31349 A36 2.04268 -0.00001 0.00055 -0.00022 0.00034 2.04302 A37 1.94841 -0.00001 -0.00001 0.00015 0.00014 1.94855 A38 1.90648 0.00000 0.00010 0.00004 0.00016 1.90663 A39 1.90676 0.00001 -0.00010 0.00023 0.00013 1.90689 A40 1.91679 0.00001 -0.00014 -0.00015 -0.00029 1.91650 A41 1.91610 0.00000 0.00004 -0.00023 -0.00022 1.91588 A42 1.86749 -0.00001 0.00012 -0.00005 0.00008 1.86757 A43 0.95726 -0.00004 0.00239 0.00014 0.00248 0.95974 A44 1.76037 0.00002 0.00328 0.00113 0.00440 1.76477 A45 1.73630 0.00002 0.00193 0.00085 0.00280 1.73910 A46 1.88530 -0.00002 0.00006 -0.00004 0.00002 1.88532 A47 1.66772 -0.00002 -0.00130 -0.00032 -0.00165 1.66607 A48 1.80698 0.00001 0.00018 0.00003 0.00019 1.80718 A49 1.89538 -0.00001 0.00426 0.00085 0.00507 1.90045 A50 1.63058 -0.00002 -0.00248 -0.00045 -0.00294 1.62764 A51 1.80713 0.00001 0.00010 0.00009 0.00019 1.80732 D1 0.24416 -0.00001 0.00001 0.00031 0.00033 0.24449 D2 -2.91432 -0.00002 0.00099 -0.00011 0.00090 -2.91342 D3 -2.92087 -0.00003 0.00138 -0.00003 0.00138 -2.91948 D4 0.20384 -0.00004 0.00236 -0.00045 0.00195 0.20580 D5 0.02969 0.00000 -0.00020 0.00000 -0.00021 0.02948 D6 3.10293 0.00000 0.00022 -0.00020 0.00002 3.10296 D7 -3.08791 0.00002 -0.00162 0.00035 -0.00130 -3.08921 D8 -0.01466 0.00002 -0.00121 0.00015 -0.00107 -0.01573 D9 -0.98083 0.00001 0.00446 0.00133 0.00573 -0.97510 D10 -0.66326 0.00002 0.01862 0.00406 0.02277 -0.64049 D11 2.13728 0.00000 0.00585 0.00100 0.00679 2.14407 D12 2.45484 0.00001 0.02000 0.00372 0.02383 2.47867 D13 0.03477 0.00001 -0.00039 -0.00004 -0.00044 0.03432 D14 3.10567 0.00001 0.00001 -0.00024 -0.00023 3.10545 D15 -3.08949 0.00001 -0.00141 0.00039 -0.00104 -3.09053 D16 -0.01859 0.00001 -0.00100 0.00019 -0.00082 -0.01940 D17 0.70198 0.00000 -0.01189 -0.00180 -0.01365 0.68833 D18 0.31967 -0.00001 -0.02095 -0.00302 -0.02394 0.29573 D19 -2.45656 -0.00001 -0.01091 -0.00222 -0.01308 -2.46964 D20 -2.83887 -0.00002 -0.01996 -0.00344 -0.02337 -2.86224 D21 -0.52945 0.00001 0.00095 -0.00048 0.00047 -0.52898 D22 1.58024 0.00000 0.00138 -0.00044 0.00095 1.58119 D23 -2.67844 0.00000 0.00119 -0.00034 0.00085 -2.67758 D24 2.68132 0.00001 0.00054 -0.00029 0.00025 2.68157 D25 -1.49217 0.00000 0.00097 -0.00024 0.00073 -1.49144 D26 0.53234 0.00000 0.00078 -0.00015 0.00063 0.53297 D27 0.73993 -0.00001 -0.00119 0.00075 -0.00043 0.73950 D28 2.89819 0.00000 -0.00143 0.00064 -0.00079 2.89740 D29 -1.36004 0.00000 -0.00153 0.00073 -0.00080 -1.36084 D30 -1.35985 0.00000 -0.00169 0.00075 -0.00094 -1.36078 D31 0.79841 0.00001 -0.00193 0.00064 -0.00129 0.79712 D32 2.82337 0.00001 -0.00203 0.00073 -0.00130 2.82207 D33 2.89809 0.00000 -0.00165 0.00067 -0.00097 2.89712 D34 -1.22684 0.00001 -0.00189 0.00056 -0.00133 -1.22816 D35 0.79813 0.00001 -0.00199 0.00065 -0.00133 0.79679 D36 -0.52464 0.00001 0.00076 -0.00052 0.00024 -0.52440 D37 2.68385 0.00001 0.00034 -0.00032 0.00000 2.68385 D38 -2.67392 0.00001 0.00078 -0.00033 0.00046 -2.67346 D39 0.53457 0.00001 0.00036 -0.00013 0.00022 0.53479 D40 1.58541 0.00001 0.00092 -0.00042 0.00050 1.58591 D41 -1.48929 0.00001 0.00050 -0.00023 0.00027 -1.48902 D42 0.86517 0.00002 -0.00667 -0.00128 -0.00784 0.85733 D43 2.50607 0.00002 -0.00622 -0.00100 -0.00707 2.49900 D44 -2.01906 -0.00001 0.00191 0.00021 0.00203 -2.01703 D45 -0.37816 -0.00001 0.00236 0.00049 0.00280 -0.37535 D46 1.67873 0.00000 -0.02104 -0.00404 -0.02516 1.65357 D47 -0.16299 -0.00001 -0.02090 -0.00410 -0.02507 -0.18806 D48 2.12291 0.00000 -0.00208 -0.00037 -0.00244 2.12047 D49 0.28118 0.00000 -0.00194 -0.00043 -0.00235 0.27884 D50 -0.78793 0.00001 0.00907 0.00156 0.01057 -0.77736 D51 -2.47504 0.00000 0.00615 0.00074 0.00690 -2.46814 D52 2.05664 0.00002 0.00279 0.00076 0.00351 2.06015 D53 0.36953 0.00001 -0.00012 -0.00005 -0.00017 0.36936 D54 -1.59469 0.00000 0.01338 0.00199 0.01541 -1.57928 D55 0.25871 0.00001 0.01310 0.00189 0.01502 0.27373 D56 -2.13031 -0.00001 0.00049 0.00019 0.00071 -2.12961 D57 -0.27691 0.00000 0.00022 0.00009 0.00031 -0.27660 D58 0.00011 0.00000 -0.00010 0.00002 -0.00008 0.00002 D59 -3.08336 0.00000 -0.00008 -0.00001 -0.00008 -3.08344 D60 3.08284 0.00000 0.00008 0.00004 0.00011 3.08296 D61 -0.00062 0.00000 0.00010 0.00001 0.00012 -0.00051 D62 1.51238 -0.00001 -0.00055 -0.00032 -0.00090 1.51148 D63 -0.24241 0.00001 0.00079 0.00004 0.00082 -0.24159 D64 -1.58056 -0.00001 -0.00065 -0.00036 -0.00103 -1.58160 D65 2.94782 0.00001 0.00068 0.00000 0.00069 2.94852 D66 -1.47491 0.00001 0.00080 0.00014 0.00097 -1.47394 D67 0.24229 -0.00001 -0.00063 -0.00007 -0.00070 0.24160 D68 1.61864 0.00001 0.00073 0.00018 0.00094 1.61958 D69 -2.94735 -0.00001 -0.00069 -0.00002 -0.00072 -2.94807 D70 2.66519 0.00002 -0.00319 -0.00044 -0.00361 2.66158 D71 -2.64441 -0.00002 -0.00029 -0.00011 -0.00042 -2.64483 D72 -1.50071 0.00002 -0.00317 -0.00039 -0.00352 -1.50423 D73 -0.52713 -0.00002 -0.00027 -0.00006 -0.00033 -0.52745 D74 0.54802 0.00001 -0.00308 -0.00067 -0.00372 0.54430 D75 1.52160 -0.00002 -0.00018 -0.00035 -0.00053 1.52108 D76 2.68814 0.00000 -0.00089 -0.00023 -0.00113 2.68701 D77 -1.67405 -0.00002 -0.00117 -0.00037 -0.00155 -1.67560 D78 0.54587 0.00001 -0.00085 -0.00035 -0.00121 0.54466 D79 2.46687 -0.00002 -0.00113 -0.00049 -0.00164 2.46523 D80 -1.53294 0.00001 -0.00089 0.00003 -0.00085 -1.53379 D81 0.38805 -0.00002 -0.00117 -0.00010 -0.00127 0.38678 D82 -2.68833 0.00000 0.00502 0.00101 0.00600 -2.68233 D83 1.67391 0.00002 0.00126 0.00024 0.00152 1.67543 D84 -0.54632 0.00000 0.00497 0.00120 0.00611 -0.54021 D85 -2.46727 0.00001 0.00121 0.00043 0.00163 -2.46564 D86 1.53294 0.00000 0.00489 0.00087 0.00570 1.53864 D87 -0.38801 0.00002 0.00113 0.00010 0.00122 -0.38679 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.037775 0.001800 NO RMS Displacement 0.007357 0.001200 NO Predicted change in Energy=-3.135553D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.081670 -0.700352 -0.223491 2 6 0 1.097039 0.756389 -0.036372 3 6 0 2.259536 1.428724 0.005042 4 6 0 3.572858 0.702864 -0.184715 5 6 0 3.502117 -0.750186 0.319344 6 6 0 2.206291 -1.421337 -0.077735 7 1 0 0.136369 -1.183413 -0.461453 8 1 0 0.145751 1.276471 0.051903 9 1 0 2.273014 2.511657 0.109980 10 1 0 3.824484 0.708242 -1.259307 11 1 0 4.364811 -1.317151 -0.050318 12 1 0 2.190600 -2.504453 -0.180579 13 1 0 4.389166 1.234289 0.318851 14 1 0 3.580384 -0.762563 1.420280 15 6 0 -3.091834 0.859400 -0.707336 16 6 0 -3.111130 -0.434951 -1.013851 17 6 0 -2.382194 -0.255885 1.070510 18 1 0 -3.232653 -0.405816 1.757817 19 1 0 -1.425861 -0.390809 1.578182 20 8 0 -2.453265 1.057486 0.513058 21 8 0 -2.486603 -1.177072 -0.016090 22 1 0 -3.424332 1.738945 -1.235400 23 1 0 -3.465144 -0.974647 -1.877814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468790 0.000000 3 C 2.443882 1.343558 0.000000 4 C 2.859464 2.480836 1.512513 0.000000 5 C 2.481072 2.860192 2.527933 1.539621 0.000000 6 C 1.343814 2.444308 2.851760 2.528077 1.512376 7 H 1.087919 2.205995 3.398340 3.929896 3.482182 8 H 2.204454 1.087763 2.119779 3.482826 3.929893 9 H 3.442020 2.117853 1.088089 2.246814 3.492012 10 H 3.252704 2.989455 2.136993 1.103672 2.173263 11 H 3.345063 3.870154 3.460503 2.173870 1.096513 12 H 2.118100 3.442348 3.938159 3.492497 2.246654 13 H 3.869949 3.345545 2.161390 1.096518 2.173706 14 H 2.991560 3.255158 2.923915 2.173371 1.103783 15 C 4.481636 4.243520 5.428514 6.686983 6.864767 16 C 4.274889 4.481456 5.775420 6.830650 6.753653 17 C 3.724291 3.788793 5.051612 6.160960 5.952622 18 H 4.756650 4.828672 6.049950 7.163629 6.895283 19 H 3.103152 3.207472 4.400866 5.412126 5.098901 20 O 4.016001 3.605162 4.754618 6.076743 6.226699 21 O 3.605946 4.071999 5.414467 6.346626 6.013279 22 H 5.222852 4.779737 5.825915 7.151088 7.522546 23 H 4.846188 5.215449 6.487935 7.430619 7.308941 6 7 8 9 10 6 C 0.000000 7 H 2.118591 0.000000 8 H 3.397175 2.512897 0.000000 9 H 3.938036 4.306429 2.460550 0.000000 10 H 2.923998 4.221034 3.946547 2.744871 0.000000 11 H 2.161206 4.250487 4.953564 4.365900 2.419881 12 H 1.088102 2.458435 4.304747 5.025194 3.762266 13 H 3.460429 4.953831 4.252013 2.480604 1.756751 14 H 2.136858 3.947059 4.222183 3.761199 3.066438 15 C 5.802438 3.828163 3.351469 5.672702 6.939955 16 C 5.488556 3.378104 3.830414 6.239752 7.033483 17 C 4.871442 3.090368 3.126688 5.500260 6.699287 18 H 5.829464 4.108543 4.141721 6.445106 7.755473 19 H 4.122691 2.688660 2.753056 4.925606 6.068392 20 O 5.310844 3.560548 2.648679 4.961330 6.532487 21 O 4.699651 2.660520 3.599137 6.023003 6.702971 22 H 6.559839 4.670949 3.823156 5.904818 7.321766 23 H 5.966992 3.875636 4.672248 7.002292 7.506887 11 12 13 14 15 11 H 0.000000 12 H 2.480695 0.000000 13 H 2.578125 4.365927 0.000000 14 H 1.756574 2.743799 2.419647 0.000000 15 C 7.795550 6.284671 7.560355 7.188603 0.000000 16 C 7.589227 5.752002 7.798520 7.128022 1.330290 17 C 6.921316 5.247069 6.974018 5.994281 2.215442 18 H 7.862655 6.129709 7.927970 6.830716 2.774452 19 H 6.086214 4.543074 6.167771 5.022512 3.092261 20 O 7.241716 5.893558 6.847470 6.367147 1.391535 21 O 6.852931 4.864692 7.294042 6.248465 2.234131 22 H 8.450733 7.116638 7.982551 7.897862 1.078428 23 H 8.047686 6.099865 8.449552 7.782151 2.207512 16 17 18 19 20 16 C 0.000000 17 C 2.215395 0.000000 18 H 2.774484 1.103699 0.000000 19 H 3.092041 1.091105 1.815763 0.000000 20 O 2.234191 1.428547 2.073192 2.070654 0.000000 21 O 1.391512 1.428351 2.073203 2.070045 2.296597 22 H 2.207489 3.222207 3.687288 4.055365 2.112927 23 H 1.078438 3.222113 3.687198 4.055053 3.296928 21 22 23 21 O 0.000000 22 H 3.296848 0.000000 23 H 2.112944 2.788897 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072172 -0.693975 -0.242415 2 6 0 1.085341 0.760388 -0.037480 3 6 0 2.245662 1.437230 -0.011222 4 6 0 3.557838 0.719520 -0.236574 5 6 0 3.503324 -0.739960 0.250642 6 6 0 2.202479 -1.411791 -0.128467 7 1 0 0.124232 -1.178173 -0.467200 8 1 0 0.133908 1.275177 0.076520 9 1 0 2.256810 2.518827 0.106929 10 1 0 3.787576 0.739315 -1.315889 11 1 0 4.360663 -1.298527 -0.143458 12 1 0 2.189161 -2.493609 -0.244481 13 1 0 4.382006 1.248224 0.256956 14 1 0 3.603973 -0.765640 1.349527 15 6 0 -3.116676 0.853411 -0.622162 16 6 0 -3.136864 -0.437115 -0.944354 17 6 0 -2.366512 -0.280713 1.126894 18 1 0 -3.202220 -0.442865 1.829354 19 1 0 -1.399523 -0.417741 1.613378 20 8 0 -2.454288 1.039143 0.587430 21 8 0 -2.489163 -1.188809 0.031220 22 1 0 -3.463442 1.737972 -1.132369 23 1 0 -3.506117 -0.967602 -1.807640 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4829302 0.4559481 0.4190567 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 571.3090875944 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= 1.38D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001352 0.000166 -0.000098 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.532668630 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0094 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 0.000120669 0.000015658 -0.000155358 2 6 -0.000072674 -0.000202325 0.000032244 3 6 0.000071713 0.000097923 -0.000021894 4 6 -0.000024294 -0.000001411 0.000117206 5 6 0.000002323 0.000013039 -0.000100095 6 6 0.000039190 -0.000055598 0.000025680 7 1 -0.000041364 0.000205122 0.000214321 8 1 0.000026316 -0.000042907 -0.000086614 9 1 -0.000006912 -0.000015253 0.000021995 10 1 -0.000015502 -0.000008300 -0.000050929 11 1 0.000013669 0.000014861 0.000010867 12 1 -0.000008679 0.000014283 -0.000017793 13 1 0.000015091 -0.000016180 -0.000013330 14 1 -0.000020195 -0.000002799 0.000044095 15 6 -0.000026358 -0.000021606 -0.000101022 16 6 0.000000638 0.000062177 -0.000043112 17 6 0.000072646 0.000004255 -0.000020951 18 1 -0.000003174 -0.000006536 0.000025571 19 1 -0.000023317 -0.000019218 -0.000010028 20 8 -0.000090273 0.000037301 0.000047539 21 8 -0.000077886 -0.000055278 -0.000001285 22 1 0.000023018 0.000018430 0.000047363 23 1 0.000025356 -0.000035638 0.000035531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214321 RMS 0.000064891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124785 RMS 0.000027636 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 DE= -3.61D-06 DEPred=-3.14D-07 R= 1.15D+01 TightC=F SS= 1.41D+00 RLast= 7.50D-02 DXNew= 2.2234D+00 2.2488D-01 Trust test= 1.15D+01 RLast= 7.50D-02 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00032 0.00159 0.00298 0.00383 0.00703 Eigenvalues --- 0.01087 0.01221 0.01532 0.01632 0.01767 Eigenvalues --- 0.01848 0.02059 0.02157 0.02458 0.02472 Eigenvalues --- 0.02890 0.03605 0.03794 0.04278 0.04963 Eigenvalues --- 0.05465 0.05848 0.05985 0.06559 0.07063 Eigenvalues --- 0.09014 0.09311 0.09508 0.10837 0.11943 Eigenvalues --- 0.13008 0.14771 0.15785 0.15958 0.15959 Eigenvalues --- 0.16688 0.17830 0.20387 0.21228 0.21453 Eigenvalues --- 0.25091 0.27109 0.27824 0.30247 0.30825 Eigenvalues --- 0.31072 0.31467 0.31996 0.32403 0.32894 Eigenvalues --- 0.33294 0.33398 0.34143 0.35167 0.35177 Eigenvalues --- 0.36862 0.37428 0.39052 0.40167 0.44699 Eigenvalues --- 0.53754 0.55543 0.58023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.67166098D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.50700 -5.52378 2.67824 0.39427 -0.05573 Iteration 1 RMS(Cart)= 0.01040807 RMS(Int)= 0.00011273 Iteration 2 RMS(Cart)= 0.00011999 RMS(Int)= 0.00005450 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77561 -0.00012 -0.00045 0.00008 -0.00036 2.77525 R2 2.53944 0.00003 -0.00001 0.00003 0.00000 2.53944 R3 2.05587 -0.00001 -0.00006 -0.00002 -0.00011 2.05576 R4 2.53896 0.00007 0.00008 0.00001 0.00008 2.53903 R5 2.05557 0.00002 0.00007 -0.00006 0.00007 2.05565 R6 2.85824 -0.00001 -0.00024 0.00013 -0.00010 2.85813 R7 2.05619 -0.00001 -0.00001 -0.00001 -0.00002 2.05617 R8 2.90946 -0.00002 0.00024 -0.00020 0.00007 2.90953 R9 2.08564 0.00005 0.00017 -0.00008 0.00009 2.08573 R10 2.07212 0.00000 0.00000 0.00001 0.00001 2.07213 R11 2.85798 0.00000 -0.00025 0.00014 -0.00010 2.85787 R12 2.07211 0.00000 0.00001 0.00000 0.00002 2.07213 R13 2.08585 0.00004 0.00016 -0.00009 0.00007 2.08592 R14 2.05621 -0.00001 -0.00002 0.00001 -0.00002 2.05620 R15 5.08083 -0.00004 -0.02412 -0.00133 -0.02545 5.05538 R16 5.02766 0.00004 0.00082 0.00062 0.00141 5.02907 R17 5.20252 -0.00001 -0.00061 0.00055 -0.00013 5.20239 R18 5.00528 0.00005 0.01851 0.00234 0.02093 5.02621 R19 2.51388 0.00000 0.00008 -0.00014 -0.00001 2.51387 R20 2.62962 0.00004 -0.00022 0.00008 -0.00012 2.62950 R21 2.03793 -0.00002 -0.00006 0.00002 -0.00003 2.03790 R22 2.62958 0.00002 -0.00014 0.00010 -0.00004 2.62953 R23 2.03795 -0.00002 -0.00006 0.00000 -0.00006 2.03790 R24 2.08569 0.00002 0.00008 -0.00008 0.00000 2.08569 R25 2.06189 -0.00001 -0.00008 0.00015 0.00001 2.06190 R26 2.69956 0.00001 0.00001 0.00008 0.00009 2.69965 R27 2.69919 0.00000 0.00003 0.00004 0.00002 2.69921 A1 2.10545 0.00004 0.00019 0.00003 0.00026 2.10571 A2 2.06842 -0.00009 -0.00028 -0.00022 -0.00066 2.06776 A3 2.10909 0.00005 0.00007 0.00019 0.00039 2.10948 A4 2.10516 0.00002 0.00012 0.00006 0.00017 2.10532 A5 2.06620 0.00001 0.00047 -0.00022 0.00017 2.06637 A6 2.11171 -0.00003 -0.00061 0.00017 -0.00036 2.11135 A7 2.10281 -0.00004 0.00024 -0.00024 -0.00002 2.10279 A8 2.10800 0.00001 -0.00002 0.00002 0.00001 2.10801 A9 2.07028 0.00003 -0.00026 0.00023 -0.00001 2.07027 A10 1.95190 0.00002 0.00046 -0.00008 0.00038 1.95229 A11 1.89418 -0.00002 -0.00035 0.00000 -0.00034 1.89384 A12 1.93501 0.00001 0.00009 0.00012 0.00021 1.93522 A13 1.91117 -0.00001 0.00015 -0.00027 -0.00012 1.91105 A14 1.91904 -0.00001 -0.00018 0.00011 -0.00007 1.91897 A15 1.84944 0.00001 -0.00022 0.00011 -0.00010 1.84934 A16 1.95221 0.00001 0.00041 -0.00007 0.00033 1.95254 A17 1.91927 -0.00001 -0.00026 0.00016 -0.00010 1.91917 A18 1.91121 -0.00001 0.00019 -0.00024 -0.00005 1.91115 A19 1.93493 0.00001 0.00014 0.00008 0.00021 1.93514 A20 1.89405 -0.00002 -0.00029 -0.00005 -0.00034 1.89372 A21 1.84904 0.00000 -0.00022 0.00013 -0.00009 1.84896 A22 2.10301 -0.00003 0.00023 -0.00023 -0.00003 2.10298 A23 2.10801 0.00001 -0.00010 0.00006 -0.00003 2.10798 A24 2.07021 0.00003 -0.00017 0.00019 0.00003 2.07024 A25 1.78037 0.00011 0.01687 0.00094 0.01775 1.79813 A26 2.53041 0.00011 0.01333 0.00086 0.01395 2.54436 A27 0.79465 0.00000 0.00201 0.00001 0.00198 0.79663 A28 1.82831 0.00004 0.00783 0.00063 0.00835 1.83666 A29 2.55483 0.00004 0.00312 0.00029 0.00327 2.55810 A30 0.78590 0.00000 -0.00127 -0.00023 -0.00152 0.78438 A31 1.92542 -0.00002 0.00014 -0.00002 0.00012 1.92553 A32 2.31346 0.00006 -0.00016 0.00032 0.00016 2.31362 A33 2.04297 -0.00004 0.00002 -0.00028 -0.00026 2.04271 A34 1.92537 0.00001 -0.00007 0.00021 0.00012 1.92549 A35 2.31349 0.00005 0.00009 0.00014 0.00024 2.31372 A36 2.04302 -0.00006 -0.00002 -0.00034 -0.00035 2.04267 A37 1.94855 -0.00001 -0.00049 0.00018 -0.00033 1.94822 A38 1.90663 0.00000 0.00013 0.00013 0.00029 1.90693 A39 1.90689 0.00001 0.00021 -0.00002 0.00017 1.90706 A40 1.91650 0.00001 0.00007 -0.00018 -0.00010 1.91639 A41 1.91588 0.00000 0.00006 -0.00030 -0.00027 1.91561 A42 1.86757 -0.00001 0.00006 0.00020 0.00027 1.86784 A43 0.95974 -0.00006 0.00228 -0.00008 0.00211 0.96185 A44 1.76477 0.00001 0.00707 0.00070 0.00776 1.77253 A45 1.73910 0.00000 0.00493 0.00063 0.00561 1.74471 A46 1.88532 -0.00002 0.00019 -0.00092 -0.00070 1.88462 A47 1.66607 -0.00003 -0.00364 -0.00018 -0.00385 1.66222 A48 1.80718 0.00002 0.00048 0.00008 0.00054 1.80772 A49 1.90045 -0.00002 0.00731 -0.00055 0.00666 1.90712 A50 1.62764 -0.00002 -0.00473 -0.00022 -0.00495 1.62269 A51 1.80732 0.00002 0.00057 -0.00005 0.00053 1.80785 D1 0.24449 -0.00002 -0.00119 0.00011 -0.00107 0.24342 D2 -2.91342 -0.00003 -0.00264 0.00037 -0.00222 -2.91564 D3 -2.91948 -0.00004 -0.00206 0.00024 -0.00176 -2.92125 D4 0.20580 -0.00005 -0.00351 0.00051 -0.00292 0.20288 D5 0.02948 0.00000 0.00035 0.00006 0.00040 0.02988 D6 3.10296 0.00001 -0.00041 0.00033 -0.00007 3.10289 D7 -3.08921 0.00002 0.00125 -0.00007 0.00112 -3.08809 D8 -0.01573 0.00003 0.00049 0.00020 0.00066 -0.01508 D9 -0.97510 0.00001 0.01181 -0.00005 0.01167 -0.96343 D10 -0.64049 0.00002 0.03646 0.00053 0.03711 -0.60339 D11 2.14407 0.00000 0.01094 0.00008 0.01097 2.15503 D12 2.47867 0.00001 0.03559 0.00066 0.03641 2.51508 D13 0.03432 0.00001 0.00012 0.00020 0.00031 0.03463 D14 3.10545 0.00001 -0.00052 0.00039 -0.00012 3.10532 D15 -3.09053 0.00002 0.00160 -0.00007 0.00149 -3.08904 D16 -0.01940 0.00003 0.00096 0.00012 0.00106 -0.01834 D17 0.68833 0.00001 -0.01504 -0.00117 -0.01618 0.67215 D18 0.29573 0.00000 -0.02719 -0.00158 -0.02871 0.26702 D19 -2.46964 0.00000 -0.01649 -0.00091 -0.01733 -2.48697 D20 -2.86224 -0.00001 -0.02864 -0.00131 -0.02987 -2.89211 D21 -0.52898 0.00001 0.00162 -0.00067 0.00096 -0.52802 D22 1.58119 0.00000 0.00187 -0.00105 0.00083 1.58202 D23 -2.67758 0.00000 0.00146 -0.00084 0.00062 -2.67696 D24 2.68157 0.00001 0.00224 -0.00084 0.00139 2.68296 D25 -1.49144 -0.00001 0.00249 -0.00123 0.00126 -1.49018 D26 0.53297 0.00000 0.00208 -0.00102 0.00105 0.53402 D27 0.73950 -0.00001 -0.00231 0.00085 -0.00145 0.73805 D28 2.89740 0.00000 -0.00203 0.00101 -0.00102 2.89638 D29 -1.36084 0.00000 -0.00233 0.00112 -0.00121 -1.36204 D30 -1.36078 0.00000 -0.00228 0.00108 -0.00119 -1.36198 D31 0.79712 0.00002 -0.00199 0.00124 -0.00076 0.79636 D32 2.82207 0.00001 -0.00230 0.00135 -0.00095 2.82112 D33 2.89712 0.00001 -0.00200 0.00103 -0.00096 2.89616 D34 -1.22816 0.00002 -0.00172 0.00119 -0.00053 -1.22869 D35 0.79679 0.00002 -0.00202 0.00130 -0.00072 0.79607 D36 -0.52440 0.00001 0.00141 -0.00053 0.00089 -0.52351 D37 2.68385 0.00001 0.00216 -0.00079 0.00135 2.68520 D38 -2.67346 0.00001 0.00135 -0.00073 0.00063 -2.67283 D39 0.53479 0.00000 0.00209 -0.00100 0.00109 0.53588 D40 1.58591 0.00001 0.00171 -0.00091 0.00081 1.58672 D41 -1.48902 0.00000 0.00245 -0.00117 0.00127 -1.48775 D42 0.85733 0.00004 -0.01130 -0.00027 -0.01143 0.84590 D43 2.49900 0.00002 -0.00976 0.00000 -0.00954 2.48946 D44 -2.01703 0.00000 0.00241 -0.00015 0.00211 -2.01492 D45 -0.37535 -0.00001 0.00395 0.00012 0.00400 -0.37135 D46 1.65357 0.00001 -0.03632 -0.00108 -0.03754 1.61603 D47 -0.18806 0.00000 -0.03630 -0.00085 -0.03727 -0.22532 D48 2.12047 0.00001 -0.00338 -0.00034 -0.00370 2.11677 D49 0.27884 0.00001 -0.00336 -0.00012 -0.00342 0.27541 D50 -0.77736 0.00001 0.01362 0.00067 0.01425 -0.76310 D51 -2.46814 0.00000 0.00815 0.00024 0.00841 -2.45974 D52 2.06015 0.00002 0.00550 0.00043 0.00587 2.06602 D53 0.36936 0.00001 0.00002 0.00000 0.00002 0.36939 D54 -1.57928 0.00000 0.01864 0.00082 0.01950 -1.55978 D55 0.27373 0.00001 0.01786 0.00066 0.01854 0.29226 D56 -2.12961 -0.00001 0.00112 0.00018 0.00133 -2.12828 D57 -0.27660 0.00000 0.00033 0.00002 0.00037 -0.27623 D58 0.00002 0.00000 0.00009 -0.00005 0.00004 0.00006 D59 -3.08344 0.00001 0.00014 -0.00033 -0.00017 -3.08362 D60 3.08296 -0.00001 0.00003 0.00032 0.00033 3.08329 D61 -0.00051 0.00000 0.00008 0.00003 0.00012 -0.00039 D62 1.51148 -0.00002 -0.00234 0.00013 -0.00224 1.50925 D63 -0.24159 0.00001 0.00141 0.00058 0.00199 -0.23960 D64 -1.58160 -0.00002 -0.00228 -0.00019 -0.00249 -1.58409 D65 2.94852 0.00001 0.00146 0.00026 0.00173 2.95025 D66 -1.47394 0.00002 0.00129 -0.00009 0.00124 -1.47271 D67 0.24160 -0.00001 -0.00154 -0.00051 -0.00204 0.23956 D68 1.61958 0.00001 0.00125 0.00016 0.00143 1.62101 D69 -2.94807 -0.00001 -0.00158 -0.00026 -0.00185 -2.94992 D70 2.66158 0.00003 -0.00479 -0.00030 -0.00506 2.65652 D71 -2.64483 -0.00003 -0.00135 -0.00025 -0.00163 -2.64646 D72 -1.50423 0.00003 -0.00490 -0.00014 -0.00497 -1.50920 D73 -0.52745 -0.00002 -0.00146 -0.00009 -0.00154 -0.52900 D74 0.54430 0.00002 -0.00476 -0.00018 -0.00487 0.53943 D75 1.52108 -0.00003 -0.00132 -0.00013 -0.00144 1.51963 D76 2.68701 0.00001 -0.00199 -0.00001 -0.00203 2.68499 D77 -1.67560 -0.00002 -0.00276 -0.00101 -0.00377 -1.67938 D78 0.54466 0.00002 -0.00151 -0.00020 -0.00174 0.54292 D79 2.46523 -0.00001 -0.00227 -0.00121 -0.00349 2.46174 D80 -1.53379 0.00001 -0.00164 0.00014 -0.00151 -1.53530 D81 0.38678 -0.00002 -0.00241 -0.00086 -0.00326 0.38352 D82 -2.68233 0.00000 0.00910 0.00048 0.00951 -2.67282 D83 1.67543 0.00002 0.00274 0.00112 0.00388 1.67931 D84 -0.54021 -0.00001 0.00866 0.00050 0.00904 -0.53117 D85 -2.46564 0.00001 0.00229 0.00114 0.00341 -2.46223 D86 1.53864 0.00000 0.00880 0.00023 0.00892 1.54755 D87 -0.38679 0.00002 0.00244 0.00087 0.00329 -0.38350 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.057330 0.001800 NO RMS Displacement 0.010405 0.001200 NO Predicted change in Energy=-9.020078D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.084133 -0.702966 -0.204994 2 6 0 1.099716 0.754116 -0.022089 3 6 0 2.261763 1.427967 0.006653 4 6 0 3.574056 0.703204 -0.193701 5 6 0 3.509971 -0.749192 0.313235 6 6 0 2.210885 -1.422531 -0.069001 7 1 0 0.136593 -1.187196 -0.431115 8 1 0 0.148771 1.273790 0.072532 9 1 0 2.274909 2.511203 0.108351 10 1 0 3.815626 0.707125 -1.270655 11 1 0 4.369556 -1.315706 -0.064303 12 1 0 2.195090 -2.505934 -0.168681 13 1 0 4.394500 1.236357 0.301257 14 1 0 3.599541 -0.759781 1.413367 15 6 0 -3.093652 0.862992 -0.710675 16 6 0 -3.109979 -0.430178 -1.022281 17 6 0 -2.394754 -0.258740 1.067941 18 1 0 -3.247749 -0.412530 1.751245 19 1 0 -1.440444 -0.394540 1.579187 20 8 0 -2.464863 1.056806 0.515398 21 8 0 -2.493103 -1.175998 -0.022551 22 1 0 -3.422505 1.744485 -1.237737 23 1 0 -3.456985 -0.966920 -1.890877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468599 0.000000 3 C 2.443866 1.343598 0.000000 4 C 2.859572 2.480806 1.512460 0.000000 5 C 2.481005 2.860368 2.528248 1.539658 0.000000 6 C 1.343815 2.444318 2.851956 2.528346 1.512321 7 H 1.087862 2.205358 3.398098 3.930157 3.482181 8 H 2.204424 1.087801 2.119634 3.482675 3.930402 9 H 3.441949 2.117888 1.088079 2.246748 3.492496 10 H 3.253466 2.989531 2.136731 1.103722 2.173245 11 H 3.345033 3.870116 3.460573 2.173836 1.096522 12 H 2.118074 3.442275 3.938371 3.492955 2.246619 13 H 3.869857 3.345551 2.161498 1.096524 2.173693 14 H 2.991588 3.256001 2.924848 2.173394 1.103822 15 C 4.490193 4.250922 5.432700 6.689628 6.874254 16 C 4.281700 4.486030 5.776420 6.829892 6.760851 17 C 3.730999 3.798073 5.065023 6.176063 5.972930 18 H 4.761978 4.837998 6.065126 7.180856 6.917224 19 H 3.106753 3.214950 4.415963 5.430780 5.122012 20 O 4.026306 3.617559 4.768394 6.090681 6.245089 21 O 3.612986 4.078442 5.421277 6.353826 6.027588 22 H 5.231286 4.786346 5.827486 7.150254 7.528822 23 H 4.851147 5.217074 6.483841 7.423291 7.310540 6 7 8 9 10 6 C 0.000000 7 H 2.118773 0.000000 8 H 3.397424 2.512023 0.000000 9 H 3.938251 4.305993 2.460272 0.000000 10 H 2.924825 4.222389 3.946022 2.744115 0.000000 11 H 2.161317 4.250770 4.953710 4.366072 2.419498 12 H 1.088093 2.458730 4.304871 5.025413 3.763539 13 H 3.460485 4.953762 4.252051 2.480950 1.756728 14 H 2.136590 3.946747 4.223869 3.762586 3.066346 15 C 5.811495 3.836132 3.360874 5.675285 6.933686 16 C 5.495917 3.385673 3.836870 6.239157 7.022760 17 C 4.884563 3.084950 3.131932 5.513542 6.706023 18 H 5.842096 4.100801 4.147059 6.461197 7.763812 19 H 4.135878 2.675193 2.752986 4.940702 6.079599 20 O 5.324590 3.563567 2.659755 4.974575 6.538869 21 O 4.710673 2.661269 3.604164 6.028808 6.701043 22 H 6.567421 4.681086 3.833062 5.904264 7.312163 23 H 5.970893 3.885000 4.677310 6.996346 7.488522 11 12 13 14 15 11 H 0.000000 12 H 2.481096 0.000000 13 H 2.578233 4.366118 0.000000 14 H 1.756554 2.743065 2.419362 0.000000 15 C 7.801538 6.293983 7.565437 7.207204 0.000000 16 C 7.592452 5.760309 7.800404 7.145536 1.330283 17 C 6.939383 5.257926 6.994075 6.025109 2.215901 18 H 7.882593 6.139459 7.951432 6.864411 2.777004 19 H 6.107839 4.553036 6.191889 5.055922 3.091594 20 O 7.257696 5.905612 6.865053 6.394008 1.391472 21 O 6.864208 4.875371 7.305025 6.273389 2.234201 22 H 8.453279 7.125048 7.983249 7.912574 1.078410 23 H 8.044424 6.105774 8.444270 7.794581 2.207592 16 17 18 19 20 16 C 0.000000 17 C 2.215845 0.000000 18 H 2.777001 1.103701 0.000000 19 H 3.091319 1.091110 1.815567 0.000000 20 O 2.234224 1.428594 2.073445 2.070625 0.000000 21 O 1.391490 1.428359 2.073337 2.069863 2.296868 22 H 2.207544 3.222628 3.690158 4.054510 2.112691 23 H 1.078408 3.222493 3.690011 4.054060 3.296958 21 22 23 21 O 0.000000 22 H 3.296921 0.000000 23 H 2.112682 2.789175 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076394 -0.695794 -0.226223 2 6 0 1.089000 0.758515 -0.022235 3 6 0 2.248276 1.437567 -0.007252 4 6 0 3.559523 0.722259 -0.244951 5 6 0 3.512505 -0.737695 0.241742 6 6 0 2.208993 -1.411735 -0.123824 7 1 0 0.126669 -1.181307 -0.440099 8 1 0 0.137804 1.272077 0.099382 9 1 0 2.258508 2.519250 0.110098 10 1 0 3.779007 0.743120 -1.326429 11 1 0 4.366793 -1.294401 -0.161532 12 1 0 2.196155 -2.493628 -0.239106 13 1 0 4.387450 1.252132 0.240988 14 1 0 3.624594 -0.763937 1.339544 15 6 0 -3.118025 0.856880 -0.623571 16 6 0 -3.134762 -0.431658 -0.953790 17 6 0 -2.377754 -0.287310 1.123726 18 1 0 -3.215885 -0.455263 1.821926 19 1 0 -1.412576 -0.425891 1.613368 20 8 0 -2.465203 1.035819 0.592159 21 8 0 -2.494149 -1.188989 0.022074 22 1 0 -3.461640 1.744365 -1.130786 23 1 0 -3.496975 -0.957331 -1.822946 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4816403 0.4543785 0.4177704 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 570.9718986587 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= 1.38D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001363 0.000264 -0.000196 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.532672918 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0094 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 0.000069230 -0.000018156 -0.000073697 2 6 -0.000015683 -0.000049641 0.000025722 3 6 0.000023351 0.000063435 -0.000004999 4 6 0.000004520 -0.000026485 0.000050021 5 6 0.000018222 0.000034847 -0.000037818 6 6 0.000001897 -0.000041529 0.000007611 7 1 -0.000046713 0.000129186 0.000080011 8 1 0.000010533 -0.000068026 -0.000068028 9 1 -0.000004829 -0.000010550 0.000014687 10 1 -0.000012650 -0.000005047 -0.000027074 11 1 0.000001497 0.000010764 0.000008030 12 1 -0.000004803 0.000010207 -0.000011005 13 1 0.000003685 -0.000011774 -0.000010053 14 1 -0.000014471 -0.000002063 0.000025161 15 6 -0.000020285 -0.000070907 -0.000089153 16 6 0.000002804 0.000082077 -0.000029390 17 6 0.000018871 0.000015409 0.000003084 18 1 -0.000004951 0.000008490 0.000002501 19 1 -0.000014801 -0.000013158 0.000040686 20 8 -0.000014725 0.000023900 0.000058182 21 8 -0.000021040 -0.000051366 -0.000012678 22 1 0.000011193 0.000015322 0.000031932 23 1 0.000009145 -0.000024934 0.000016268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129186 RMS 0.000037583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066683 RMS 0.000016376 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 DE= -4.29D-06 DEPred=-9.02D-07 R= 4.75D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 2.2234D+00 3.2443D-01 Trust test= 4.75D+00 RLast= 1.08D-01 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00033 0.00148 0.00287 0.00374 0.00667 Eigenvalues --- 0.01085 0.01164 0.01531 0.01632 0.01774 Eigenvalues --- 0.01844 0.02022 0.02145 0.02323 0.02469 Eigenvalues --- 0.02816 0.03619 0.03792 0.04175 0.04970 Eigenvalues --- 0.05465 0.05799 0.05978 0.06551 0.07050 Eigenvalues --- 0.08964 0.09314 0.09504 0.10323 0.11944 Eigenvalues --- 0.12440 0.14815 0.15718 0.15958 0.15960 Eigenvalues --- 0.16485 0.17042 0.20390 0.20803 0.21302 Eigenvalues --- 0.25042 0.27050 0.27855 0.30258 0.30672 Eigenvalues --- 0.30902 0.31488 0.31975 0.32402 0.32894 Eigenvalues --- 0.33078 0.33297 0.34134 0.35149 0.35177 Eigenvalues --- 0.35850 0.37427 0.38310 0.40159 0.44525 Eigenvalues --- 0.53704 0.55445 0.56964 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.26098959D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.65806 -1.30330 0.27616 0.75929 -0.39021 Iteration 1 RMS(Cart)= 0.00238689 RMS(Int)= 0.00001878 Iteration 2 RMS(Cart)= 0.00000684 RMS(Int)= 0.00001794 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77525 -0.00005 -0.00030 0.00002 -0.00028 2.77497 R2 2.53944 0.00001 0.00002 -0.00002 0.00000 2.53945 R3 2.05576 0.00000 -0.00007 0.00002 -0.00005 2.05571 R4 2.53903 0.00003 0.00010 -0.00003 0.00008 2.53911 R5 2.05565 -0.00001 0.00003 -0.00009 -0.00007 2.05558 R6 2.85813 0.00001 -0.00001 0.00001 0.00000 2.85813 R7 2.05617 -0.00001 -0.00003 -0.00001 -0.00004 2.05613 R8 2.90953 -0.00002 -0.00007 -0.00004 -0.00012 2.90941 R9 2.08573 0.00002 0.00008 0.00002 0.00010 2.08584 R10 2.07213 -0.00001 -0.00001 -0.00002 -0.00003 2.07210 R11 2.85787 0.00002 0.00002 0.00003 0.00004 2.85792 R12 2.07213 -0.00001 0.00000 -0.00003 -0.00003 2.07210 R13 2.08592 0.00002 0.00006 0.00004 0.00010 2.08602 R14 2.05620 -0.00001 -0.00002 -0.00002 -0.00004 2.05616 R15 5.05538 -0.00001 -0.00534 0.00141 -0.00393 5.05146 R16 5.02907 0.00000 0.00172 0.00145 0.00317 5.03224 R17 5.20239 0.00000 0.00015 0.00167 0.00184 5.20423 R18 5.02621 0.00002 0.00651 0.00202 0.00851 5.03472 R19 2.51387 -0.00004 -0.00006 -0.00003 -0.00011 2.51376 R20 2.62950 0.00005 0.00012 0.00001 0.00013 2.62963 R21 2.03790 -0.00001 -0.00002 -0.00001 -0.00003 2.03787 R22 2.62953 0.00002 0.00008 -0.00003 0.00005 2.62958 R23 2.03790 0.00000 -0.00003 0.00001 -0.00002 2.03788 R24 2.08569 0.00000 0.00003 -0.00003 0.00000 2.08570 R25 2.06190 0.00001 0.00003 0.00002 0.00007 2.06197 R26 2.69965 -0.00001 0.00003 -0.00002 0.00000 2.69966 R27 2.69921 0.00003 -0.00002 0.00013 0.00013 2.69934 A1 2.10571 0.00002 0.00023 -0.00006 0.00017 2.10588 A2 2.06776 -0.00005 -0.00076 0.00000 -0.00071 2.06705 A3 2.10948 0.00003 0.00051 0.00005 0.00052 2.11000 A4 2.10532 0.00002 0.00016 0.00003 0.00018 2.10551 A5 2.06637 -0.00001 -0.00010 -0.00023 -0.00028 2.06609 A6 2.11135 0.00000 -0.00008 0.00020 0.00008 2.11144 A7 2.10279 -0.00003 -0.00025 -0.00007 -0.00031 2.10248 A8 2.10801 0.00001 0.00005 0.00005 0.00010 2.10811 A9 2.07027 0.00002 0.00017 0.00002 0.00019 2.07046 A10 1.95229 0.00001 0.00018 -0.00010 0.00007 1.95236 A11 1.89384 -0.00001 -0.00032 0.00002 -0.00030 1.89354 A12 1.93522 0.00000 0.00031 -0.00003 0.00028 1.93550 A13 1.91105 0.00000 -0.00023 0.00013 -0.00010 1.91095 A14 1.91897 -0.00001 0.00004 -0.00004 0.00000 1.91897 A15 1.84934 0.00000 0.00001 0.00003 0.00003 1.84937 A16 1.95254 0.00001 0.00013 -0.00007 0.00006 1.95260 A17 1.91917 -0.00001 -0.00001 -0.00005 -0.00006 1.91912 A18 1.91115 0.00000 -0.00011 0.00012 0.00002 1.91117 A19 1.93514 0.00000 0.00026 -0.00005 0.00022 1.93536 A20 1.89372 -0.00001 -0.00031 0.00004 -0.00027 1.89344 A21 1.84896 0.00000 0.00001 0.00002 0.00003 1.84898 A22 2.10298 -0.00002 -0.00023 -0.00005 -0.00027 2.10271 A23 2.10798 0.00000 0.00002 0.00005 0.00006 2.10804 A24 2.07024 0.00002 0.00019 0.00000 0.00018 2.07042 A25 1.79813 0.00006 0.00487 0.00015 0.00503 1.80316 A26 2.54436 0.00007 0.00377 0.00008 0.00394 2.54830 A27 0.79663 0.00001 0.00028 -0.00020 0.00009 0.79672 A28 1.83666 0.00003 0.00193 0.00027 0.00224 1.83890 A29 2.55810 0.00004 0.00088 0.00004 0.00100 2.55909 A30 0.78438 0.00000 -0.00046 -0.00031 -0.00077 0.78361 A31 1.92553 0.00000 -0.00002 0.00009 0.00007 1.92561 A32 2.31362 0.00004 0.00041 -0.00004 0.00037 2.31399 A33 2.04271 -0.00004 -0.00038 -0.00004 -0.00043 2.04228 A34 1.92549 0.00000 0.00003 -0.00002 0.00003 1.92551 A35 2.31372 0.00003 0.00038 -0.00002 0.00035 2.31408 A36 2.04267 -0.00003 -0.00040 0.00004 -0.00037 2.04231 A37 1.94822 0.00000 -0.00014 0.00005 -0.00008 1.94814 A38 1.90693 0.00000 0.00009 -0.00009 -0.00002 1.90691 A39 1.90706 0.00001 0.00008 0.00004 0.00011 1.90717 A40 1.91639 0.00001 0.00006 -0.00006 -0.00001 1.91639 A41 1.91561 0.00000 -0.00010 0.00004 -0.00005 1.91556 A42 1.86784 -0.00001 0.00002 0.00003 0.00005 1.86789 A43 0.96185 -0.00004 0.00001 -0.00040 -0.00035 0.96150 A44 1.77253 -0.00001 0.00205 0.00004 0.00209 1.77462 A45 1.74471 -0.00001 0.00160 0.00019 0.00178 1.74649 A46 1.88462 -0.00002 -0.00031 -0.00033 -0.00064 1.88398 A47 1.66222 -0.00001 -0.00123 0.00006 -0.00116 1.66106 A48 1.80772 0.00001 0.00021 -0.00002 0.00018 1.80790 A49 1.90712 -0.00002 0.00134 -0.00037 0.00100 1.90812 A50 1.62269 -0.00001 -0.00126 0.00002 -0.00123 1.62146 A51 1.80785 0.00001 0.00022 0.00001 0.00022 1.80807 D1 0.24342 -0.00001 -0.00055 0.00024 -0.00031 0.24311 D2 -2.91564 -0.00002 -0.00148 0.00024 -0.00126 -2.91690 D3 -2.92125 -0.00002 -0.00147 0.00014 -0.00134 -2.92259 D4 0.20288 -0.00002 -0.00240 0.00013 -0.00229 0.20059 D5 0.02988 0.00000 0.00026 -0.00006 0.00021 0.03009 D6 3.10289 0.00001 -0.00005 -0.00012 -0.00017 3.10272 D7 -3.08809 0.00001 0.00122 0.00005 0.00128 -3.08680 D8 -0.01508 0.00001 0.00091 -0.00001 0.00090 -0.01417 D9 -0.96343 0.00000 0.00352 -0.00030 0.00323 -0.96020 D10 -0.60339 0.00001 0.00949 -0.00077 0.00868 -0.59471 D11 2.15503 -0.00001 0.00259 -0.00041 0.00219 2.15722 D12 2.51508 0.00000 0.00856 -0.00087 0.00764 2.52272 D13 0.03463 0.00000 0.00036 -0.00004 0.00032 0.03495 D14 3.10532 0.00001 0.00003 -0.00004 -0.00001 3.10532 D15 -3.08904 0.00001 0.00131 -0.00003 0.00129 -3.08774 D16 -0.01834 0.00001 0.00099 -0.00003 0.00096 -0.01738 D17 0.67215 0.00001 -0.00245 0.00006 -0.00239 0.66976 D18 0.26702 0.00000 -0.00450 0.00036 -0.00415 0.26286 D19 -2.48697 0.00001 -0.00338 0.00005 -0.00334 -2.49032 D20 -2.89211 0.00000 -0.00543 0.00035 -0.00510 -2.89721 D21 -0.52802 0.00000 0.00004 -0.00030 -0.00026 -0.52828 D22 1.58202 0.00000 -0.00035 -0.00019 -0.00054 1.58148 D23 -2.67696 0.00000 -0.00035 -0.00016 -0.00052 -2.67748 D24 2.68296 0.00000 0.00037 -0.00030 0.00007 2.68303 D25 -1.49018 0.00000 -0.00002 -0.00019 -0.00021 -1.49040 D26 0.53402 0.00000 -0.00003 -0.00016 -0.00019 0.53383 D27 0.73805 0.00000 -0.00020 0.00046 0.00025 0.73830 D28 2.89638 0.00000 0.00023 0.00031 0.00053 2.89691 D29 -1.36204 0.00000 0.00018 0.00037 0.00054 -1.36150 D30 -1.36198 0.00001 0.00024 0.00041 0.00065 -1.36133 D31 0.79636 0.00001 0.00067 0.00026 0.00093 0.79729 D32 2.82112 0.00001 0.00062 0.00032 0.00094 2.82206 D33 2.89616 0.00001 0.00035 0.00032 0.00067 2.89683 D34 -1.22869 0.00001 0.00078 0.00017 0.00095 -1.22774 D35 0.79607 0.00001 0.00072 0.00024 0.00096 0.79703 D36 -0.52351 0.00000 0.00015 -0.00029 -0.00015 -0.52366 D37 2.68520 0.00000 0.00046 -0.00023 0.00023 2.68543 D38 -2.67283 0.00000 -0.00013 -0.00014 -0.00027 -2.67311 D39 0.53588 0.00000 0.00018 -0.00008 0.00010 0.53598 D40 1.58672 0.00000 -0.00011 -0.00016 -0.00027 1.58645 D41 -1.48775 0.00000 0.00020 -0.00010 0.00011 -1.48764 D42 0.84590 0.00002 -0.00241 0.00009 -0.00237 0.84353 D43 2.48946 0.00001 -0.00183 0.00023 -0.00167 2.48780 D44 -2.01492 0.00000 0.00029 -0.00024 0.00008 -2.01483 D45 -0.37135 -0.00001 0.00087 -0.00010 0.00079 -0.37057 D46 1.61603 0.00000 -0.00866 0.00061 -0.00802 1.60801 D47 -0.22532 0.00000 -0.00861 0.00065 -0.00794 -0.23327 D48 2.11677 0.00001 -0.00081 0.00002 -0.00079 2.11598 D49 0.27541 0.00001 -0.00076 0.00006 -0.00071 0.27470 D50 -0.76310 -0.00001 0.00273 -0.00014 0.00259 -0.76051 D51 -2.45974 0.00000 0.00131 -0.00002 0.00128 -2.45845 D52 2.06602 0.00000 0.00150 0.00000 0.00150 2.06753 D53 0.36939 0.00001 0.00008 0.00012 0.00019 0.36958 D54 -1.55978 0.00000 0.00336 -0.00030 0.00305 -1.55673 D55 0.29226 0.00000 0.00307 -0.00037 0.00270 0.29496 D56 -2.12828 -0.00001 0.00034 -0.00002 0.00032 -2.12796 D57 -0.27623 -0.00001 0.00006 -0.00008 -0.00003 -0.27626 D58 0.00006 0.00000 0.00009 -0.00001 0.00008 0.00014 D59 -3.08362 0.00000 -0.00005 -0.00013 -0.00019 -3.08380 D60 3.08329 0.00000 0.00015 0.00013 0.00028 3.08357 D61 -0.00039 0.00000 0.00000 0.00001 0.00002 -0.00037 D62 1.50925 -0.00001 -0.00084 0.00007 -0.00075 1.50850 D63 -0.23960 0.00000 0.00053 0.00012 0.00065 -0.23895 D64 -1.58409 -0.00001 -0.00091 -0.00005 -0.00095 -1.58503 D65 2.95025 0.00000 0.00045 0.00000 0.00045 2.95070 D66 -1.47271 0.00001 0.00025 -0.00003 0.00020 -1.47251 D67 0.23956 -0.00001 -0.00066 -0.00011 -0.00078 0.23878 D68 1.62101 0.00001 0.00039 0.00007 0.00044 1.62145 D69 -2.94992 0.00000 -0.00052 -0.00002 -0.00053 -2.95045 D70 2.65652 0.00002 -0.00104 0.00029 -0.00077 2.65575 D71 -2.64646 -0.00002 -0.00066 -0.00010 -0.00074 -2.64720 D72 -1.50920 0.00002 -0.00099 0.00016 -0.00085 -1.51005 D73 -0.52900 -0.00001 -0.00060 -0.00022 -0.00082 -0.52982 D74 0.53943 0.00001 -0.00098 0.00019 -0.00082 0.53861 D75 1.51963 -0.00003 -0.00060 -0.00020 -0.00079 1.51884 D76 2.68499 0.00001 -0.00045 0.00012 -0.00033 2.68466 D77 -1.67938 -0.00001 -0.00110 -0.00021 -0.00131 -1.68068 D78 0.54292 0.00001 -0.00038 0.00016 -0.00021 0.54271 D79 2.46174 -0.00001 -0.00103 -0.00017 -0.00119 2.46055 D80 -1.53530 0.00001 -0.00030 0.00013 -0.00018 -1.53548 D81 0.38352 -0.00001 -0.00095 -0.00020 -0.00115 0.38237 D82 -2.67282 -0.00002 0.00223 -0.00028 0.00198 -2.67084 D83 1.67931 0.00000 0.00116 0.00010 0.00125 1.68056 D84 -0.53117 -0.00001 0.00205 -0.00017 0.00192 -0.52926 D85 -2.46223 0.00001 0.00098 0.00020 0.00119 -2.46104 D86 1.54755 -0.00001 0.00208 -0.00020 0.00191 1.54946 D87 -0.38350 0.00001 0.00100 0.00017 0.00118 -0.38232 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.012606 0.001800 NO RMS Displacement 0.002387 0.001200 NO Predicted change in Energy=-2.212708D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.085466 -0.703393 -0.201464 2 6 0 1.101106 0.753593 -0.019014 3 6 0 2.262990 1.427898 0.007465 4 6 0 3.574931 0.703225 -0.195502 5 6 0 3.512187 -0.749012 0.311863 6 6 0 2.212554 -1.422856 -0.067709 7 1 0 0.137060 -1.187324 -0.424444 8 1 0 0.150092 1.272945 0.076255 9 1 0 2.276026 2.511146 0.108831 10 1 0 3.813802 0.706828 -1.273115 11 1 0 4.371358 -1.315257 -0.066977 12 1 0 2.196656 -2.506279 -0.166920 13 1 0 4.396598 1.236497 0.297261 14 1 0 3.603559 -0.759327 1.411900 15 6 0 -3.095016 0.863546 -0.711622 16 6 0 -3.110441 -0.429365 -1.024108 17 6 0 -2.398512 -0.259110 1.067617 18 1 0 -3.251944 -0.413670 1.750206 19 1 0 -1.444531 -0.394839 1.579573 20 8 0 -2.468736 1.056781 0.515903 21 8 0 -2.495519 -1.175776 -0.023582 22 1 0 -3.423012 1.745518 -1.238382 23 1 0 -3.455600 -0.965937 -1.893531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468449 0.000000 3 C 2.443894 1.343638 0.000000 4 C 2.859378 2.480624 1.512460 0.000000 5 C 2.480838 2.860178 2.528258 1.539593 0.000000 6 C 1.343817 2.444303 2.852191 2.528363 1.512344 7 H 1.087835 2.204749 3.397869 3.930082 3.482205 8 H 2.204079 1.087764 2.119689 3.482521 3.930331 9 H 3.441944 2.117965 1.088058 2.246853 3.492555 10 H 3.252842 2.988926 2.136550 1.103777 2.173154 11 H 3.345078 3.870012 3.460586 2.173726 1.096507 12 H 2.118096 3.442219 3.938599 3.493046 2.246740 13 H 3.869818 3.345668 2.161688 1.096508 2.173624 14 H 2.991131 3.255567 2.924640 2.173389 1.103874 15 C 4.493550 4.254319 5.435422 6.691807 6.877718 16 C 4.284563 4.488511 5.778178 6.831072 6.763594 17 C 3.734443 3.801797 5.069470 6.180904 5.978925 18 H 4.765090 4.841661 6.069845 7.186059 6.923493 19 H 3.109370 3.217863 4.420363 5.436141 5.128506 20 O 4.030531 3.622406 4.773413 6.095654 6.250916 21 O 3.616385 4.081445 5.424343 6.356930 6.032179 22 H 5.234380 4.789406 5.829549 7.151585 7.531462 23 H 4.853175 5.218636 6.484328 7.422787 7.311695 6 7 8 9 10 6 C 0.000000 7 H 2.119059 0.000000 8 H 3.397325 2.510735 0.000000 9 H 3.938472 4.305605 2.460447 0.000000 10 H 2.924475 4.222143 3.945132 2.744101 0.000000 11 H 2.161484 4.251286 4.953624 4.366083 2.419601 12 H 1.088072 2.459247 4.304659 5.025623 3.763361 13 H 3.460550 4.953729 4.252409 2.481342 1.756781 14 H 2.136447 3.946132 4.223804 3.762489 3.066451 15 C 5.814857 3.838600 3.364385 5.677661 6.933369 16 C 5.498727 3.388268 3.839236 6.240528 7.021260 17 C 4.889295 3.084956 3.134545 5.517690 6.708571 18 H 5.846709 4.100364 4.149774 6.465842 7.766644 19 H 4.140607 2.673115 2.753958 4.944732 6.082891 20 O 5.329510 3.565169 2.664259 4.979323 6.541662 21 O 4.714758 2.662949 3.606308 6.031465 6.701721 22 H 6.570287 4.683820 3.836491 5.905947 7.311058 23 H 5.972468 3.887729 4.679066 6.996506 7.485137 11 12 13 14 15 11 H 0.000000 12 H 2.481502 0.000000 13 H 2.577742 4.366186 0.000000 14 H 1.756602 2.742971 2.419637 0.000000 15 C 7.804454 6.297159 7.568436 7.212072 0.000000 16 C 7.594618 5.763126 7.802355 7.149882 1.330227 17 C 6.945063 5.262074 7.000272 6.032712 2.216115 18 H 7.888583 6.143421 7.958284 6.872543 2.777859 19 H 6.114152 4.557045 6.198739 5.064008 3.091473 20 O 7.263139 5.909951 6.871165 6.401080 1.391540 21 O 6.868431 4.879271 7.309123 6.279554 2.234195 22 H 8.455338 7.127866 7.985211 7.916498 1.078394 23 H 8.044849 6.107523 8.444365 7.797455 2.207699 16 17 18 19 20 16 C 0.000000 17 C 2.216110 0.000000 18 H 2.777964 1.103703 0.000000 19 H 3.091214 1.091147 1.815547 0.000000 20 O 2.234290 1.428597 2.073438 2.070649 0.000000 21 O 1.391514 1.428427 2.073477 2.069914 2.296970 22 H 2.207652 3.222695 3.690937 4.054181 2.112468 23 H 1.078397 3.222645 3.690975 4.053764 3.297069 21 22 23 21 O 0.000000 22 H 3.296959 0.000000 23 H 2.112463 2.789672 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078219 -0.696112 -0.222976 2 6 0 1.090722 0.758065 -0.019132 3 6 0 2.249717 1.437719 -0.006241 4 6 0 3.560634 0.722723 -0.246682 5 6 0 3.515109 -0.737181 0.240098 6 6 0 2.211179 -1.411822 -0.122961 7 1 0 0.127743 -1.181428 -0.433806 8 1 0 0.139418 1.271172 0.103230 9 1 0 2.259721 2.519394 0.111013 10 1 0 3.777418 0.743519 -1.328762 11 1 0 4.369017 -1.293427 -0.164574 12 1 0 2.198359 -2.493720 -0.238006 13 1 0 4.389678 1.252734 0.237162 14 1 0 3.628986 -0.763365 1.337770 15 6 0 -3.119147 0.857252 -0.624443 16 6 0 -3.134865 -0.430939 -0.955835 17 6 0 -2.381156 -0.288184 1.123272 18 1 0 -3.219725 -0.457136 1.820709 19 1 0 -1.416285 -0.426714 1.613614 20 8 0 -2.468833 1.035382 0.592826 21 8 0 -2.496121 -1.189028 0.020699 22 1 0 -3.461986 1.745290 -1.131179 23 1 0 -3.495186 -0.956270 -1.825971 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4811358 0.4537780 0.4172774 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 570.8396728382 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= 1.38D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC_initial_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000168 0.000075 -0.000043 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.532673525 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0094 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 0.000020951 -0.000038171 -0.000014807 2 6 0.000029281 0.000040988 -0.000007756 3 6 -0.000010251 0.000007262 0.000000666 4 6 0.000007288 -0.000010502 0.000004881 5 6 0.000008218 0.000008558 -0.000003699 6 6 -0.000007979 -0.000009771 0.000002150 7 1 -0.000027496 0.000057044 0.000006791 8 1 -0.000010372 -0.000036060 -0.000019014 9 1 -0.000001206 -0.000000877 0.000003222 10 1 -0.000002143 -0.000005581 0.000002445 11 1 0.000000418 -0.000002153 0.000002457 12 1 0.000000711 -0.000000622 -0.000001219 13 1 0.000000635 0.000000268 -0.000001632 14 1 -0.000003088 0.000003322 -0.000001812 15 6 0.000004534 0.000007168 -0.000016204 16 6 0.000014231 0.000005716 0.000004791 17 6 0.000003692 0.000016377 -0.000014232 18 1 0.000000087 -0.000005242 -0.000005198 19 1 -0.000030386 -0.000012824 0.000042016 20 8 0.000000838 -0.000001984 0.000011882 21 8 0.000004569 -0.000026811 0.000007506 22 1 -0.000001154 0.000002520 -0.000001359 23 1 -0.000001375 0.000001375 -0.000001874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057044 RMS 0.000015342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027452 RMS 0.000006604 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 DE= -6.07D-07 DEPred=-2.21D-07 R= 2.74D+00 Trust test= 2.74D+00 RLast= 2.42D-02 DXMaxT set to 1.32D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00033 0.00174 0.00292 0.00397 0.00600 Eigenvalues --- 0.01070 0.01121 0.01525 0.01632 0.01767 Eigenvalues --- 0.01840 0.01949 0.02114 0.02247 0.02469 Eigenvalues --- 0.02786 0.03589 0.03791 0.04084 0.04925 Eigenvalues --- 0.05465 0.05772 0.05972 0.06427 0.06853 Eigenvalues --- 0.08223 0.09167 0.09315 0.09518 0.11940 Eigenvalues --- 0.12062 0.14529 0.15528 0.15921 0.15958 Eigenvalues --- 0.15976 0.16898 0.20340 0.20390 0.21264 Eigenvalues --- 0.25040 0.27015 0.27750 0.30189 0.30291 Eigenvalues --- 0.30870 0.31486 0.31953 0.32402 0.32763 Eigenvalues --- 0.32894 0.33295 0.34128 0.35105 0.35177 Eigenvalues --- 0.35355 0.37427 0.38141 0.40097 0.44174 Eigenvalues --- 0.53660 0.55124 0.56596 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.41289378D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26915 -0.18311 -0.49178 0.95948 -0.55375 Iteration 1 RMS(Cart)= 0.00026023 RMS(Int)= 0.00001112 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77497 0.00001 -0.00004 0.00001 -0.00003 2.77493 R2 2.53945 0.00000 0.00000 -0.00001 0.00000 2.53944 R3 2.05571 0.00000 -0.00001 0.00000 -0.00001 2.05570 R4 2.53911 -0.00001 0.00002 -0.00002 -0.00001 2.53910 R5 2.05558 0.00000 -0.00002 0.00002 -0.00002 2.05556 R6 2.85813 0.00001 0.00003 0.00002 0.00004 2.85818 R7 2.05613 0.00000 -0.00001 0.00000 -0.00001 2.05612 R8 2.90941 -0.00001 -0.00007 0.00002 -0.00005 2.90936 R9 2.08584 0.00000 0.00001 -0.00001 0.00000 2.08584 R10 2.07210 0.00000 -0.00001 0.00000 -0.00001 2.07210 R11 2.85792 0.00001 0.00004 0.00001 0.00004 2.85796 R12 2.07210 0.00000 -0.00001 0.00001 0.00000 2.07210 R13 2.08602 0.00000 0.00001 -0.00001 0.00000 2.08602 R14 2.05616 0.00000 -0.00001 0.00000 -0.00001 2.05615 R15 5.05146 0.00001 0.00033 0.00014 0.00047 5.05192 R16 5.03224 -0.00001 0.00066 -0.00039 0.00027 5.03251 R17 5.20423 0.00002 0.00047 0.00080 0.00129 5.20551 R18 5.03472 0.00000 0.00105 0.00026 0.00129 5.03601 R19 2.51376 0.00000 -0.00004 0.00002 -0.00002 2.51374 R20 2.62963 0.00000 0.00005 -0.00001 0.00004 2.62967 R21 2.03787 0.00000 0.00000 0.00001 0.00000 2.03787 R22 2.62958 0.00000 0.00003 0.00000 0.00003 2.62961 R23 2.03788 0.00000 0.00000 0.00000 0.00000 2.03788 R24 2.08570 0.00000 -0.00001 0.00000 -0.00001 2.08568 R25 2.06197 0.00000 0.00003 -0.00004 0.00000 2.06197 R26 2.69966 0.00000 0.00001 0.00001 0.00002 2.69967 R27 2.69934 0.00000 0.00003 0.00001 0.00005 2.69938 A1 2.10588 0.00000 0.00004 0.00002 0.00005 2.10592 A2 2.06705 -0.00002 -0.00020 -0.00010 -0.00027 2.06679 A3 2.11000 0.00001 0.00016 0.00009 0.00022 2.11022 A4 2.10551 0.00000 0.00004 0.00002 0.00006 2.10557 A5 2.06609 -0.00002 -0.00013 -0.00017 -0.00028 2.06581 A6 2.11144 0.00002 0.00009 0.00015 0.00022 2.11166 A7 2.10248 -0.00001 -0.00012 -0.00002 -0.00013 2.10235 A8 2.10811 0.00000 0.00003 0.00002 0.00004 2.10815 A9 2.07046 0.00001 0.00009 0.00000 0.00008 2.07054 A10 1.95236 0.00000 -0.00002 0.00002 0.00000 1.95236 A11 1.89354 0.00000 -0.00005 0.00001 -0.00005 1.89349 A12 1.93550 0.00000 0.00008 -0.00002 0.00006 1.93556 A13 1.91095 0.00000 -0.00006 -0.00001 -0.00006 1.91089 A14 1.91897 0.00000 0.00002 0.00001 0.00003 1.91900 A15 1.84937 0.00000 0.00003 -0.00001 0.00002 1.84939 A16 1.95260 0.00000 -0.00002 0.00002 0.00000 1.95260 A17 1.91912 0.00000 0.00001 0.00001 0.00002 1.91914 A18 1.91117 0.00000 -0.00003 -0.00001 -0.00004 1.91114 A19 1.93536 0.00000 0.00005 -0.00001 0.00005 1.93541 A20 1.89344 0.00000 -0.00005 0.00000 -0.00006 1.89339 A21 1.84898 0.00000 0.00003 -0.00001 0.00002 1.84900 A22 2.10271 -0.00001 -0.00011 -0.00001 -0.00011 2.10260 A23 2.10804 0.00000 0.00003 0.00003 0.00005 2.10809 A24 2.07042 0.00000 0.00008 -0.00002 0.00005 2.07048 A25 1.80316 0.00002 0.00027 0.00031 0.00060 1.80376 A26 2.54830 0.00003 0.00022 0.00033 0.00059 2.54889 A27 0.79672 0.00000 -0.00009 0.00002 -0.00006 0.79666 A28 1.83890 0.00002 0.00010 0.00019 0.00032 1.83922 A29 2.55909 0.00002 0.00008 0.00009 0.00019 2.55928 A30 0.78361 0.00000 -0.00012 -0.00008 -0.00020 0.78341 A31 1.92561 -0.00001 0.00001 -0.00003 -0.00002 1.92558 A32 2.31399 0.00000 0.00013 -0.00004 0.00009 2.31408 A33 2.04228 0.00000 -0.00014 0.00008 -0.00006 2.04222 A34 1.92551 0.00001 0.00003 0.00001 0.00005 1.92556 A35 2.31408 0.00000 0.00010 -0.00007 0.00003 2.31410 A36 2.04231 0.00000 -0.00013 0.00006 -0.00007 2.04223 A37 1.94814 0.00000 0.00002 -0.00003 -0.00001 1.94813 A38 1.90691 0.00000 0.00000 0.00005 0.00004 1.90696 A39 1.90717 0.00000 0.00001 -0.00006 -0.00005 1.90712 A40 1.91639 0.00000 -0.00002 0.00005 0.00002 1.91641 A41 1.91556 0.00000 -0.00005 0.00002 -0.00002 1.91553 A42 1.86789 0.00000 0.00004 -0.00003 0.00001 1.86791 A43 0.96150 -0.00001 -0.00024 -0.00020 -0.00042 0.96108 A44 1.77462 -0.00001 0.00012 -0.00019 -0.00007 1.77455 A45 1.74649 -0.00001 0.00017 -0.00016 0.00000 1.74649 A46 1.88398 -0.00001 -0.00026 -0.00014 -0.00041 1.88357 A47 1.66106 0.00000 -0.00008 0.00009 0.00002 1.66108 A48 1.80790 0.00000 0.00001 0.00002 0.00004 1.80794 A49 1.90812 -0.00001 -0.00028 -0.00008 -0.00034 1.90778 A50 1.62146 0.00000 -0.00003 0.00005 0.00002 1.62148 A51 1.80807 0.00000 0.00000 -0.00001 -0.00001 1.80807 D1 0.24311 0.00000 0.00000 0.00002 0.00001 0.24312 D2 -2.91690 0.00000 -0.00012 0.00006 -0.00007 -2.91697 D3 -2.92259 0.00000 -0.00019 0.00002 -0.00018 -2.92277 D4 0.20059 0.00000 -0.00031 0.00006 -0.00026 0.20032 D5 0.03009 0.00000 0.00004 -0.00006 -0.00001 0.03008 D6 3.10272 0.00000 0.00002 -0.00005 -0.00003 3.10268 D7 -3.08680 0.00000 0.00025 -0.00006 0.00020 -3.08660 D8 -0.01417 0.00000 0.00022 -0.00006 0.00017 -0.01400 D9 -0.96020 0.00000 0.00005 -0.00015 -0.00009 -0.96029 D10 -0.59471 0.00000 -0.00007 -0.00001 -0.00011 -0.59481 D11 2.15722 -0.00001 -0.00014 -0.00015 -0.00028 2.15694 D12 2.52272 0.00000 -0.00026 -0.00001 -0.00030 2.52242 D13 0.03495 0.00000 0.00010 -0.00001 0.00009 0.03504 D14 3.10532 0.00000 0.00008 -0.00002 0.00006 3.10538 D15 -3.08774 0.00000 0.00022 -0.00005 0.00018 -3.08756 D16 -0.01738 0.00000 0.00020 -0.00005 0.00015 -0.01723 D17 0.66976 0.00000 0.00026 -0.00015 0.00011 0.66986 D18 0.26286 0.00000 0.00055 -0.00025 0.00029 0.26315 D19 -2.49032 0.00000 0.00014 -0.00011 0.00002 -2.49030 D20 -2.89721 -0.00001 0.00043 -0.00021 0.00020 -2.89701 D21 -0.52828 0.00000 -0.00024 0.00004 -0.00019 -0.52847 D22 1.58148 0.00000 -0.00036 0.00005 -0.00031 1.58118 D23 -2.67748 0.00000 -0.00031 0.00003 -0.00028 -2.67775 D24 2.68303 0.00000 -0.00021 0.00005 -0.00016 2.68287 D25 -1.49040 0.00000 -0.00034 0.00006 -0.00028 -1.49067 D26 0.53383 0.00000 -0.00028 0.00004 -0.00025 0.53358 D27 0.73830 0.00000 0.00030 -0.00007 0.00023 0.73852 D28 2.89691 0.00000 0.00036 -0.00006 0.00030 2.89722 D29 -1.36150 0.00000 0.00040 -0.00007 0.00032 -1.36118 D30 -1.36133 0.00000 0.00042 -0.00009 0.00033 -1.36100 D31 0.79729 0.00000 0.00048 -0.00008 0.00041 0.79770 D32 2.82206 0.00000 0.00052 -0.00009 0.00043 2.82249 D33 2.89683 0.00000 0.00040 -0.00007 0.00033 2.89716 D34 -1.22774 0.00000 0.00047 -0.00006 0.00040 -1.22734 D35 0.79703 0.00000 0.00050 -0.00008 0.00042 0.79745 D36 -0.52366 0.00000 -0.00018 0.00009 -0.00010 -0.52376 D37 2.68543 0.00000 -0.00016 0.00008 -0.00007 2.68535 D38 -2.67311 0.00000 -0.00023 0.00007 -0.00016 -2.67327 D39 0.53598 0.00000 -0.00020 0.00006 -0.00014 0.53584 D40 1.58645 0.00000 -0.00027 0.00009 -0.00018 1.58627 D41 -1.48764 0.00000 -0.00024 0.00008 -0.00016 -1.48780 D42 0.84353 0.00001 0.00012 0.00005 0.00014 0.84367 D43 2.48780 0.00000 0.00022 -0.00005 0.00012 2.48792 D44 -2.01483 0.00000 -0.00015 0.00001 -0.00011 -2.01494 D45 -0.37057 -0.00001 -0.00006 -0.00009 -0.00013 -0.37070 D46 1.60801 0.00000 0.00017 -0.00008 0.00012 1.60813 D47 -0.23327 0.00000 0.00023 -0.00008 0.00017 -0.23310 D48 2.11598 0.00000 -0.00002 0.00007 0.00005 2.11602 D49 0.27470 0.00000 0.00003 0.00007 0.00009 0.27479 D50 -0.76051 -0.00001 -0.00017 0.00002 -0.00014 -0.76065 D51 -2.45845 0.00000 -0.00017 0.00016 -0.00002 -2.45847 D52 2.06753 0.00000 0.00006 -0.00004 0.00003 2.06756 D53 0.36958 0.00001 0.00005 0.00010 0.00015 0.36973 D54 -1.55673 0.00000 -0.00034 0.00007 -0.00028 -1.55702 D55 0.29496 0.00000 -0.00041 0.00010 -0.00032 0.29464 D56 -2.12796 -0.00001 0.00003 -0.00010 -0.00008 -2.12804 D57 -0.27626 0.00000 -0.00003 -0.00007 -0.00011 -0.27637 D58 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 D59 -3.08380 0.00000 -0.00009 0.00002 -0.00007 -3.08388 D60 3.08357 0.00000 0.00010 0.00000 0.00010 3.08366 D61 -0.00037 0.00000 0.00000 0.00001 0.00001 -0.00036 D62 1.50850 0.00000 -0.00003 0.00001 -0.00001 1.50849 D63 -0.23895 0.00000 0.00013 -0.00005 0.00008 -0.23888 D64 -1.58503 0.00000 -0.00011 0.00002 -0.00009 -1.58512 D65 2.95070 0.00000 0.00005 -0.00004 0.00000 2.95070 D66 -1.47251 0.00000 -0.00003 0.00001 -0.00002 -1.47253 D67 0.23878 0.00000 -0.00014 0.00004 -0.00010 0.23868 D68 1.62145 0.00000 0.00006 0.00000 0.00005 1.62150 D69 -2.95045 0.00000 -0.00006 0.00003 -0.00003 -2.95048 D70 2.65575 0.00001 0.00008 0.00003 0.00010 2.65586 D71 -2.64720 -0.00001 -0.00013 -0.00021 -0.00033 -2.64753 D72 -1.51005 0.00001 0.00008 0.00010 0.00017 -1.50988 D73 -0.52982 -0.00001 -0.00013 -0.00014 -0.00026 -0.53009 D74 0.53861 0.00001 0.00009 0.00011 0.00018 0.53880 D75 1.51884 -0.00001 -0.00011 -0.00013 -0.00025 1.51859 D76 2.68466 0.00001 0.00005 0.00025 0.00030 2.68496 D77 -1.68068 0.00000 -0.00025 0.00013 -0.00011 -1.68080 D78 0.54271 0.00001 0.00004 0.00022 0.00027 0.54298 D79 2.46055 0.00000 -0.00026 0.00011 -0.00015 2.46041 D80 -1.53548 0.00001 0.00008 0.00019 0.00028 -1.53520 D81 0.38237 0.00000 -0.00021 0.00008 -0.00014 0.38223 D82 -2.67084 -0.00001 -0.00005 -0.00013 -0.00016 -2.67100 D83 1.68056 0.00001 0.00025 -0.00006 0.00019 1.68075 D84 -0.52926 -0.00001 -0.00005 -0.00019 -0.00021 -0.52947 D85 -2.46104 0.00000 0.00025 -0.00012 0.00014 -2.46091 D86 1.54946 -0.00001 -0.00008 -0.00014 -0.00019 1.54927 D87 -0.38232 0.00000 0.00022 -0.00007 0.00015 -0.38217 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001175 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-5.703648D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4684 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3438 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3436 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5125 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0881 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5396 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1038 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0965 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0965 -DE/DX = 0.0 ! ! R13 R(5,14) 1.1039 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0881 -DE/DX = 0.0 ! ! R15 R(7,19) 2.6731 -DE/DX = 0.0 ! ! R16 R(7,21) 2.6629 -DE/DX = 0.0 ! ! R17 R(8,19) 2.754 -DE/DX = 0.0 ! ! R18 R(8,20) 2.6643 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3302 -DE/DX = 0.0 ! ! R20 R(15,20) 1.3915 -DE/DX = 0.0 ! ! R21 R(15,22) 1.0784 -DE/DX = 0.0 ! ! R22 R(16,21) 1.3915 -DE/DX = 0.0 ! ! R23 R(16,23) 1.0784 -DE/DX = 0.0 ! ! R24 R(17,18) 1.1037 -DE/DX = 0.0 ! ! R25 R(17,19) 1.0911 -DE/DX = 0.0 ! ! R26 R(17,20) 1.4286 -DE/DX = 0.0 ! ! R27 R(17,21) 1.4284 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6578 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.4334 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.8941 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6366 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.3784 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.9764 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4633 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.7857 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6284 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.8622 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.492 -DE/DX = 0.0 ! ! A12 A(3,4,13) 110.896 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.4894 -DE/DX = 0.0 ! ! A14 A(5,4,13) 109.9491 -DE/DX = 0.0 ! ! A15 A(10,4,13) 105.961 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.8756 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9572 -DE/DX = 0.0 ! ! A18 A(4,5,14) 109.502 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8879 -DE/DX = 0.0 ! ! A20 A(6,5,14) 108.4863 -DE/DX = 0.0 ! ! A21 A(11,5,14) 105.9389 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4767 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.7817 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6266 -DE/DX = 0.0 ! ! A25 A(1,7,19) 103.3134 -DE/DX = 0.0 ! ! A26 A(1,7,21) 146.0066 -DE/DX = 0.0 ! ! A27 A(19,7,21) 45.6486 -DE/DX = 0.0 ! ! A28 A(2,8,19) 105.3613 -DE/DX = 0.0 ! ! A29 A(2,8,20) 146.6252 -DE/DX = 0.0 ! ! A30 A(19,8,20) 44.8976 -DE/DX = 0.0 ! ! A31 A(16,15,20) 110.3291 -DE/DX = 0.0 ! ! A32 A(16,15,22) 132.5817 -DE/DX = 0.0 ! ! A33 A(20,15,22) 117.0141 -DE/DX = 0.0 ! ! A34 A(15,16,21) 110.3237 -DE/DX = 0.0 ! ! A35 A(15,16,23) 132.5869 -DE/DX = 0.0 ! ! A36 A(21,16,23) 117.0155 -DE/DX = 0.0 ! ! A37 A(18,17,19) 111.62 -DE/DX = 0.0 ! ! A38 A(18,17,20) 109.258 -DE/DX = 0.0 ! ! A39 A(18,17,21) 109.2729 -DE/DX = 0.0 ! ! A40 A(19,17,20) 109.8008 -DE/DX = 0.0 ! ! A41 A(19,17,21) 109.7533 -DE/DX = 0.0 ! ! A42 A(20,17,21) 107.0224 -DE/DX = 0.0 ! ! A43 A(7,19,8) 55.0897 -DE/DX = 0.0 ! ! A44 A(7,19,17) 101.6784 -DE/DX = 0.0 ! ! A45 A(8,19,17) 100.0665 -DE/DX = 0.0 ! ! A46 A(8,20,15) 107.944 -DE/DX = 0.0 ! ! A47 A(8,20,17) 95.172 -DE/DX = 0.0 ! ! A48 A(15,20,17) 103.585 -DE/DX = 0.0 ! ! A49 A(7,21,16) 109.327 -DE/DX = 0.0 ! ! A50 A(7,21,17) 92.9027 -DE/DX = 0.0 ! ! A51 A(16,21,17) 103.5949 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.9292 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.1259 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.452 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 11.4929 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.7239 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.7726 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -176.8606 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.812 -DE/DX = 0.0 ! ! D9 D(2,1,7,19) -55.0156 -DE/DX = 0.0 ! ! D10 D(2,1,7,21) -34.0741 -DE/DX = 0.0 ! ! D11 D(6,1,7,19) 123.5997 -DE/DX = 0.0 ! ! D12 D(6,1,7,21) 144.5412 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 2.0027 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) 177.9215 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) -176.9146 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) -0.9958 -DE/DX = 0.0 ! ! D17 D(1,2,8,19) 38.3743 -DE/DX = 0.0 ! ! D18 D(1,2,8,20) 15.0609 -DE/DX = 0.0 ! ! D19 D(3,2,8,19) -142.6846 -DE/DX = 0.0 ! ! D20 D(3,2,8,20) -165.998 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -30.268 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 90.6123 -DE/DX = 0.0 ! ! D23 D(2,3,4,13) -153.4081 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) 153.7263 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) -85.3934 -DE/DX = 0.0 ! ! D26 D(9,3,4,13) 30.5862 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 42.3014 -DE/DX = 0.0 ! ! D28 D(3,4,5,11) 165.9809 -DE/DX = 0.0 ! ! D29 D(3,4,5,14) -78.0082 -DE/DX = 0.0 ! ! D30 D(10,4,5,6) -77.9982 -DE/DX = 0.0 ! ! D31 D(10,4,5,11) 45.6813 -DE/DX = 0.0 ! ! D32 D(10,4,5,14) 161.6922 -DE/DX = 0.0 ! ! D33 D(13,4,5,6) 165.9761 -DE/DX = 0.0 ! ! D34 D(13,4,5,11) -70.3444 -DE/DX = 0.0 ! ! D35 D(13,4,5,14) 45.6665 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -30.0036 -DE/DX = 0.0 ! ! D37 D(4,5,6,12) 153.8637 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) -153.1579 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) 30.7094 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) 90.8971 -DE/DX = 0.0 ! ! D41 D(14,5,6,12) -85.2356 -DE/DX = 0.0 ! ! D42 D(1,7,19,8) 48.3308 -DE/DX = 0.0 ! ! D43 D(1,7,19,17) 142.5403 -DE/DX = 0.0 ! ! D44 D(21,7,19,8) -115.4415 -DE/DX = 0.0 ! ! D45 D(21,7,19,17) -21.232 -DE/DX = 0.0 ! ! D46 D(1,7,21,16) 92.1323 -DE/DX = 0.0 ! ! D47 D(1,7,21,17) -13.3652 -DE/DX = 0.0 ! ! D48 D(19,7,21,16) 121.2366 -DE/DX = 0.0 ! ! D49 D(19,7,21,17) 15.7391 -DE/DX = 0.0 ! ! D50 D(2,8,19,7) -43.574 -DE/DX = 0.0 ! ! D51 D(2,8,19,17) -140.8591 -DE/DX = 0.0 ! ! D52 D(20,8,19,7) 118.4605 -DE/DX = 0.0 ! ! D53 D(20,8,19,17) 21.1754 -DE/DX = 0.0 ! ! D54 D(2,8,20,15) -89.1943 -DE/DX = 0.0 ! ! D55 D(2,8,20,17) 16.9 -DE/DX = 0.0 ! ! D56 D(19,8,20,15) -121.923 -DE/DX = 0.0 ! ! D57 D(19,8,20,17) -15.8287 -DE/DX = 0.0 ! ! D58 D(20,15,16,21) 0.0079 -DE/DX = 0.0 ! ! D59 D(20,15,16,23) -176.6888 -DE/DX = 0.0 ! ! D60 D(22,15,16,21) 176.6754 -DE/DX = 0.0 ! ! D61 D(22,15,16,23) -0.0213 -DE/DX = 0.0 ! ! D62 D(16,15,20,8) 86.4305 -DE/DX = 0.0 ! ! D63 D(16,15,20,17) -13.691 -DE/DX = 0.0 ! ! D64 D(22,15,20,8) -90.8157 -DE/DX = 0.0 ! ! D65 D(22,15,20,17) 169.0627 -DE/DX = 0.0 ! ! D66 D(15,16,21,7) -84.3684 -DE/DX = 0.0 ! ! D67 D(15,16,21,17) 13.6811 -DE/DX = 0.0 ! ! D68 D(23,16,21,7) 92.9022 -DE/DX = 0.0 ! ! D69 D(23,16,21,17) -169.0484 -DE/DX = 0.0 ! ! D70 D(18,17,19,7) 152.1635 -DE/DX = 0.0 ! ! D71 D(18,17,19,8) -151.6737 -DE/DX = 0.0 ! ! D72 D(20,17,19,7) -86.5196 -DE/DX = 0.0 ! ! D73 D(20,17,19,8) -30.3567 -DE/DX = 0.0 ! ! D74 D(21,17,19,7) 30.8602 -DE/DX = 0.0 ! ! D75 D(21,17,19,8) 87.0231 -DE/DX = 0.0 ! ! D76 D(18,17,20,8) 153.8196 -DE/DX = 0.0 ! ! D77 D(18,17,20,15) -96.296 -DE/DX = 0.0 ! ! D78 D(19,17,20,8) 31.0949 -DE/DX = 0.0 ! ! D79 D(19,17,20,15) 140.9793 -DE/DX = 0.0 ! ! D80 D(21,17,20,8) -87.9763 -DE/DX = 0.0 ! ! D81 D(21,17,20,15) 21.9081 -DE/DX = 0.0 ! ! D82 D(18,17,21,7) -153.0278 -DE/DX = 0.0 ! ! D83 D(18,17,21,16) 96.2891 -DE/DX = 0.0 ! ! D84 D(19,17,21,7) -30.3242 -DE/DX = 0.0 ! ! D85 D(19,17,21,16) -141.0073 -DE/DX = 0.0 ! ! D86 D(20,17,21,7) 88.7777 -DE/DX = 0.0 ! ! D87 D(20,17,21,16) -21.9054 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.085466 -0.703393 -0.201464 2 6 0 1.101106 0.753593 -0.019014 3 6 0 2.262990 1.427898 0.007465 4 6 0 3.574931 0.703225 -0.195502 5 6 0 3.512187 -0.749012 0.311863 6 6 0 2.212554 -1.422856 -0.067709 7 1 0 0.137060 -1.187324 -0.424444 8 1 0 0.150092 1.272945 0.076255 9 1 0 2.276026 2.511146 0.108831 10 1 0 3.813802 0.706828 -1.273115 11 1 0 4.371358 -1.315257 -0.066977 12 1 0 2.196656 -2.506279 -0.166920 13 1 0 4.396598 1.236497 0.297261 14 1 0 3.603559 -0.759327 1.411900 15 6 0 -3.095016 0.863546 -0.711622 16 6 0 -3.110441 -0.429365 -1.024108 17 6 0 -2.398512 -0.259110 1.067617 18 1 0 -3.251944 -0.413670 1.750206 19 1 0 -1.444531 -0.394839 1.579573 20 8 0 -2.468736 1.056781 0.515903 21 8 0 -2.495519 -1.175776 -0.023582 22 1 0 -3.423012 1.745518 -1.238382 23 1 0 -3.455600 -0.965937 -1.893531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468449 0.000000 3 C 2.443894 1.343638 0.000000 4 C 2.859378 2.480624 1.512460 0.000000 5 C 2.480838 2.860178 2.528258 1.539593 0.000000 6 C 1.343817 2.444303 2.852191 2.528363 1.512344 7 H 1.087835 2.204749 3.397869 3.930082 3.482205 8 H 2.204079 1.087764 2.119689 3.482521 3.930331 9 H 3.441944 2.117965 1.088058 2.246853 3.492555 10 H 3.252842 2.988926 2.136550 1.103777 2.173154 11 H 3.345078 3.870012 3.460586 2.173726 1.096507 12 H 2.118096 3.442219 3.938599 3.493046 2.246740 13 H 3.869818 3.345668 2.161688 1.096508 2.173624 14 H 2.991131 3.255567 2.924640 2.173389 1.103874 15 C 4.493550 4.254319 5.435422 6.691807 6.877718 16 C 4.284563 4.488511 5.778178 6.831072 6.763594 17 C 3.734443 3.801797 5.069470 6.180904 5.978925 18 H 4.765090 4.841661 6.069845 7.186059 6.923493 19 H 3.109370 3.217863 4.420363 5.436141 5.128506 20 O 4.030531 3.622406 4.773413 6.095654 6.250916 21 O 3.616385 4.081445 5.424343 6.356930 6.032179 22 H 5.234380 4.789406 5.829549 7.151585 7.531462 23 H 4.853175 5.218636 6.484328 7.422787 7.311695 6 7 8 9 10 6 C 0.000000 7 H 2.119059 0.000000 8 H 3.397325 2.510735 0.000000 9 H 3.938472 4.305605 2.460447 0.000000 10 H 2.924475 4.222143 3.945132 2.744101 0.000000 11 H 2.161484 4.251286 4.953624 4.366083 2.419601 12 H 1.088072 2.459247 4.304659 5.025623 3.763361 13 H 3.460550 4.953729 4.252409 2.481342 1.756781 14 H 2.136447 3.946132 4.223804 3.762489 3.066451 15 C 5.814857 3.838600 3.364385 5.677661 6.933369 16 C 5.498727 3.388268 3.839236 6.240528 7.021260 17 C 4.889295 3.084956 3.134545 5.517690 6.708571 18 H 5.846709 4.100364 4.149774 6.465842 7.766644 19 H 4.140607 2.673115 2.753958 4.944732 6.082891 20 O 5.329510 3.565169 2.664259 4.979323 6.541662 21 O 4.714758 2.662949 3.606308 6.031465 6.701721 22 H 6.570287 4.683820 3.836491 5.905947 7.311058 23 H 5.972468 3.887729 4.679066 6.996506 7.485137 11 12 13 14 15 11 H 0.000000 12 H 2.481502 0.000000 13 H 2.577742 4.366186 0.000000 14 H 1.756602 2.742971 2.419637 0.000000 15 C 7.804454 6.297159 7.568436 7.212072 0.000000 16 C 7.594618 5.763126 7.802355 7.149882 1.330227 17 C 6.945063 5.262074 7.000272 6.032712 2.216115 18 H 7.888583 6.143421 7.958284 6.872543 2.777859 19 H 6.114152 4.557045 6.198739 5.064008 3.091473 20 O 7.263139 5.909951 6.871165 6.401080 1.391540 21 O 6.868431 4.879271 7.309123 6.279554 2.234195 22 H 8.455338 7.127866 7.985211 7.916498 1.078394 23 H 8.044849 6.107523 8.444365 7.797455 2.207699 16 17 18 19 20 16 C 0.000000 17 C 2.216110 0.000000 18 H 2.777964 1.103703 0.000000 19 H 3.091214 1.091147 1.815547 0.000000 20 O 2.234290 1.428597 2.073438 2.070649 0.000000 21 O 1.391514 1.428427 2.073477 2.069914 2.296970 22 H 2.207652 3.222695 3.690937 4.054181 2.112468 23 H 1.078397 3.222645 3.690975 4.053764 3.297069 21 22 23 21 O 0.000000 22 H 3.296959 0.000000 23 H 2.112463 2.789672 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078219 -0.696112 -0.222976 2 6 0 1.090722 0.758065 -0.019132 3 6 0 2.249717 1.437719 -0.006241 4 6 0 3.560634 0.722723 -0.246682 5 6 0 3.515109 -0.737181 0.240098 6 6 0 2.211179 -1.411822 -0.122961 7 1 0 0.127743 -1.181428 -0.433806 8 1 0 0.139418 1.271172 0.103230 9 1 0 2.259721 2.519394 0.111013 10 1 0 3.777418 0.743519 -1.328762 11 1 0 4.369017 -1.293427 -0.164574 12 1 0 2.198359 -2.493720 -0.238006 13 1 0 4.389678 1.252734 0.237162 14 1 0 3.628986 -0.763365 1.337770 15 6 0 -3.119147 0.857252 -0.624443 16 6 0 -3.134865 -0.430939 -0.955835 17 6 0 -2.381156 -0.288184 1.123272 18 1 0 -3.219725 -0.457136 1.820709 19 1 0 -1.416285 -0.426714 1.613614 20 8 0 -2.468833 1.035382 0.592826 21 8 0 -2.496121 -1.189028 0.020699 22 1 0 -3.461986 1.745290 -1.131179 23 1 0 -3.495186 -0.956270 -1.825971 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4811358 0.4537780 0.4172774 ********************************************************************** 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 -- -19.18255 -19.18250 -10.29505 -10.23918 -10.23828 Alpha occ. eigenvalues -- -10.18066 -10.18036 -10.17590 -10.17541 -10.17125 Alpha occ. eigenvalues -- -10.17081 -1.11398 -1.01785 -0.82464 -0.77269 Alpha occ. eigenvalues -- -0.72927 -0.72851 -0.65384 -0.61594 -0.60704 Alpha occ. eigenvalues -- -0.57677 -0.54300 -0.51210 -0.49219 -0.47733 Alpha occ. eigenvalues -- -0.45566 -0.44376 -0.43247 -0.40846 -0.40401 Alpha occ. eigenvalues -- -0.39285 -0.37949 -0.37482 -0.36026 -0.35585 Alpha occ. eigenvalues -- -0.34014 -0.32096 -0.30730 -0.29344 -0.20268 Alpha occ. eigenvalues -- -0.20006 Alpha virt. eigenvalues -- -0.01300 0.03233 0.09105 0.09835 0.11215 Alpha virt. eigenvalues -- 0.11876 0.12929 0.13389 0.14495 0.15242 Alpha virt. eigenvalues -- 0.15720 0.16225 0.16451 0.18201 0.18833 Alpha virt. eigenvalues -- 0.20543 0.20944 0.21675 0.24214 0.26128 Alpha virt. eigenvalues -- 0.27848 0.32020 0.34406 0.38961 0.41922 Alpha virt. eigenvalues -- 0.46973 0.48742 0.48942 0.52788 0.53648 Alpha virt. eigenvalues -- 0.54106 0.54777 0.55947 0.57881 0.58698 Alpha virt. eigenvalues -- 0.59154 0.60131 0.60858 0.61446 0.62491 Alpha virt. eigenvalues -- 0.63458 0.65090 0.65457 0.66339 0.72578 Alpha virt. eigenvalues -- 0.73215 0.73915 0.75288 0.77621 0.81877 Alpha virt. eigenvalues -- 0.82464 0.83562 0.84042 0.85479 0.85682 Alpha virt. eigenvalues -- 0.85975 0.86539 0.90260 0.91359 0.91996 Alpha virt. eigenvalues -- 0.93181 0.95099 0.96187 0.96427 1.00559 Alpha virt. eigenvalues -- 1.02273 1.05071 1.06880 1.08467 1.09150 Alpha virt. eigenvalues -- 1.12317 1.16277 1.17927 1.21149 1.22385 Alpha virt. eigenvalues -- 1.26725 1.28096 1.35215 1.39073 1.40831 Alpha virt. eigenvalues -- 1.41811 1.45232 1.46871 1.51589 1.51927 Alpha virt. eigenvalues -- 1.52375 1.57088 1.58670 1.60632 1.68067 Alpha virt. eigenvalues -- 1.71093 1.71913 1.75328 1.84798 1.86257 Alpha virt. eigenvalues -- 1.86845 1.90905 1.90970 1.93548 1.93859 Alpha virt. eigenvalues -- 1.94951 1.97460 1.99717 2.02248 2.04232 Alpha virt. eigenvalues -- 2.05862 2.09346 2.13344 2.17993 2.18782 Alpha virt. eigenvalues -- 2.19804 2.23137 2.24484 2.25533 2.27378 Alpha virt. eigenvalues -- 2.33448 2.38036 2.39280 2.39515 2.41436 Alpha virt. eigenvalues -- 2.50877 2.52595 2.53510 2.56228 2.58924 Alpha virt. eigenvalues -- 2.62265 2.68399 2.70099 2.70370 2.70796 Alpha virt. eigenvalues -- 2.73666 2.75607 2.87106 2.90093 2.95747 Alpha virt. eigenvalues -- 3.10056 3.18048 3.91533 4.05974 4.11278 Alpha virt. eigenvalues -- 4.15055 4.16776 4.18453 4.29710 4.33190 Alpha virt. eigenvalues -- 4.38201 4.39823 4.61051 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.18255 -19.18250 -10.29505 -10.23918 -10.23828 1 1 C 1S -0.00001 -0.00001 0.00003 0.00002 0.00000 2 2S -0.00006 -0.00001 0.00011 0.00004 0.00003 3 2PX 0.00000 0.00008 0.00000 -0.00004 0.00003 4 2PY 0.00000 0.00006 -0.00003 -0.00004 0.00003 5 2PZ -0.00001 0.00003 0.00001 0.00001 0.00000 6 3S 0.00075 0.00009 -0.00112 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0.00001 -0.00002 48 2PX 0.00002 0.00000 0.00000 -0.00001 -0.00001 49 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 50 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 51 3S -0.00040 0.00021 0.00004 0.00002 0.00027 52 3PX 0.00013 -0.00007 0.00005 0.00000 -0.00010 53 3PY -0.00004 0.00001 0.00009 0.00007 0.00003 54 3PZ -0.00007 0.00003 0.00007 0.00001 0.00001 55 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 57 4ZZ 0.00000 -0.00001 0.00000 0.00001 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00002 0.00001 0.00001 -0.00001 0.00002 63 2PX 0.00000 0.00002 0.00001 -0.00001 0.00001 64 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00028 -0.00033 0.00001 0.00014 -0.00027 67 3PX -0.00010 0.00011 0.00005 -0.00002 0.00010 68 3PY -0.00001 0.00002 -0.00009 -0.00001 0.00004 69 3PZ -0.00002 0.00005 -0.00005 -0.00005 0.00005 70 4XX 0.00000 -0.00001 -0.00001 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 72 4ZZ -0.00001 -0.00001 0.00000 0.00000 0.00000 73 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 77 2S 0.00000 -0.00002 -0.00006 -0.00001 0.00000 78 2PX 0.00001 -0.00002 -0.00002 0.00001 -0.00001 79 2PY -0.00001 -0.00001 0.00000 0.00001 0.00000 80 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 81 3S -0.00026 0.00031 0.00078 0.00009 0.00011 82 3PX -0.00012 0.00020 -0.00039 -0.00016 0.00023 83 3PY -0.00021 0.00055 0.00024 -0.00012 0.00028 84 3PZ -0.00006 0.00012 -0.00001 0.00000 0.00006 85 4XX 0.00000 -0.00001 0.00001 0.00000 -0.00001 86 4YY 0.00000 0.00002 -0.00001 -0.00001 0.00001 87 4ZZ -0.00001 -0.00001 -0.00003 0.00000 0.00000 88 4XY 0.00000 -0.00002 -0.00002 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00007 -0.00004 -0.00002 0.00003 92 2S 0.00029 -0.00119 0.00033 0.00034 -0.00051 93 8 H 1S 0.00007 0.00001 -0.00003 -0.00004 -0.00004 94 2S -0.00124 0.00016 0.00033 0.00029 0.00054 95 9 H 1S 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 96 2S 0.00026 -0.00001 0.00000 -0.00006 -0.00012 97 10 H 1S 0.00001 0.00000 0.00001 0.00000 -0.00001 98 2S -0.00002 0.00000 0.00002 0.00001 0.00000 99 11 H 1S 0.00000 0.00001 -0.00001 -0.00001 0.00001 100 2S -0.00001 0.00002 -0.00002 -0.00001 0.00002 101 12 H 1S -0.00001 0.00003 -0.00001 -0.00001 0.00002 102 2S -0.00005 0.00025 0.00002 -0.00008 0.00011 103 13 H 1S 0.00001 -0.00001 -0.00001 0.00000 -0.00001 104 2S 0.00002 -0.00001 -0.00004 -0.00001 -0.00001 105 14 H 1S -0.00001 0.00001 0.00001 0.00000 0.00000 106 2S -0.00001 -0.00001 0.00001 0.00001 -0.00001 107 15 C 1S -0.00001 -0.00001 -0.00009 0.69675 0.70718 108 2S 0.00024 0.00008 -0.00034 0.03403 0.03524 109 2PX 0.00017 -0.00001 0.00003 0.00034 0.00038 110 2PY 0.00006 0.00006 0.00013 0.00022 -0.00028 111 2PZ 0.00034 -0.00002 0.00008 0.00078 0.00064 112 3S -0.00170 0.00007 0.00055 -0.00465 -0.01173 113 3PX -0.00064 0.00025 0.00041 -0.00005 -0.00001 114 3PY -0.00030 -0.00025 -0.00104 -0.00003 0.00280 115 3PZ -0.00119 0.00050 0.00081 -0.00027 0.00071 116 4XX 0.00002 -0.00003 -0.00008 -0.00680 -0.00670 117 4YY 0.00004 -0.00013 0.00001 -0.00655 -0.00631 118 4ZZ 0.00015 -0.00002 0.00012 -0.00657 -0.00639 119 4XY 0.00004 0.00003 -0.00003 -0.00006 -0.00007 120 4XZ 0.00008 -0.00001 0.00011 0.00021 0.00029 121 4YZ 0.00007 0.00001 -0.00007 0.00002 -0.00004 122 16 C 1S -0.00001 -0.00001 -0.00009 0.70685 -0.69709 123 2S 0.00006 0.00025 -0.00034 0.03453 -0.03474 124 2PX -0.00003 0.00016 0.00003 0.00034 -0.00038 125 2PY -0.00002 -0.00023 -0.00015 -0.00058 0.00006 126 2PZ -0.00007 0.00026 0.00001 0.00058 -0.00068 127 3S 0.00022 -0.00171 0.00053 -0.00481 0.01166 128 3PX 0.00031 -0.00061 0.00042 -0.00005 0.00008 129 3PY -0.00011 0.00084 0.00051 0.00012 0.00280 130 3PZ 0.00063 -0.00085 0.00120 -0.00022 0.00073 131 4XX -0.00004 0.00001 -0.00008 -0.00689 0.00660 132 4YY -0.00010 0.00011 -0.00001 -0.00662 0.00626 133 4ZZ -0.00006 0.00007 0.00014 -0.00667 0.00625 134 4XY -0.00002 -0.00007 -0.00003 -0.00004 0.00007 135 4XZ -0.00003 0.00005 0.00011 0.00021 -0.00029 136 4YZ -0.00005 -0.00010 -0.00002 -0.00001 -0.00006 137 17 C 1S 0.00001 0.00001 0.99305 0.00001 0.00000 138 2S 0.00023 0.00025 0.04871 -0.00044 0.00000 139 2PX -0.00001 -0.00002 -0.00022 0.00004 0.00000 140 2PY 0.00034 -0.00021 0.00026 0.00004 0.00001 141 2PZ -0.00010 -0.00027 -0.00102 -0.00017 0.00000 142 3S -0.00183 -0.00201 -0.01386 0.00256 0.00003 143 3PX -0.00007 -0.00005 0.00069 -0.00113 -0.00001 144 3PY -0.00094 0.00062 -0.00017 0.00042 -0.00023 145 3PZ 0.00025 0.00071 0.00062 -0.00157 -0.00007 146 4XX 0.00001 0.00001 -0.00878 -0.00009 0.00000 147 4YY 0.00031 0.00021 -0.00874 0.00006 0.00002 148 4ZZ 0.00007 0.00021 -0.00873 0.00024 -0.00002 149 4XY -0.00002 0.00001 -0.00001 -0.00002 -0.00005 150 4XZ 0.00001 0.00003 0.00003 0.00007 -0.00001 151 4YZ -0.00010 0.00017 0.00000 -0.00006 -0.00005 152 18 H 1S 0.00009 0.00010 -0.00005 -0.00027 0.00000 153 2S 0.00002 0.00002 0.00284 -0.00009 0.00000 154 19 H 1S 0.00010 0.00012 -0.00018 0.00001 0.00000 155 2S 0.00014 0.00014 0.00228 0.00044 -0.00001 156 20 O 1S 0.99156 0.04802 -0.00008 0.00004 -0.00004 157 2S 0.02576 0.00134 -0.00003 0.00041 0.00013 158 2PX -0.00034 -0.00001 -0.00001 -0.00002 0.00004 159 2PY -0.00080 -0.00003 0.00003 -0.00007 0.00002 160 2PZ -0.00040 0.00000 -0.00009 0.00003 0.00003 161 3S 0.01280 0.00029 0.00147 -0.00166 0.00046 162 3PX -0.00004 0.00007 0.00020 0.00047 0.00026 163 3PY -0.00026 -0.00007 0.00019 0.00085 0.00003 164 3PZ -0.00025 0.00004 0.00062 0.00035 0.00062 165 4XX -0.00815 -0.00033 0.00004 0.00026 0.00004 166 4YY -0.00826 -0.00042 -0.00062 0.00016 -0.00002 167 4ZZ -0.00821 -0.00038 -0.00012 -0.00007 -0.00039 168 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0.00111 0.00115 188 23 H 1S 0.00007 0.00009 0.00007 -0.00044 0.00031 189 2S 0.00018 -0.00003 0.00065 0.00113 -0.00113 6 7 8 9 10 O O O O O Eigenvalues -- -10.18066 -10.18036 -10.17590 -10.17541 -10.17125 1 1 C 1S 0.00082 -0.00067 0.08572 0.00323 0.91005 2 2S -0.00006 -0.00020 0.00364 0.00007 0.04541 3 2PX -0.00009 -0.00006 -0.00033 0.00001 0.00014 4 2PY 0.00001 -0.00005 0.00015 -0.00010 0.00004 5 2PZ -0.00003 0.00005 -0.00004 -0.00001 0.00004 6 3S -0.00064 0.00226 0.00511 -0.00054 -0.01397 7 3PX -0.00030 0.00107 0.00284 -0.00031 -0.00225 8 3PY -0.00086 0.00114 -0.00040 -0.00014 -0.00029 9 3PZ -0.00008 0.00017 0.00046 -0.00001 -0.00050 10 4XX 0.00002 -0.00005 -0.00105 0.00000 -0.00845 11 4YY 0.00002 0.00000 -0.00109 -0.00003 -0.00865 12 4ZZ -0.00007 -0.00009 -0.00099 -0.00006 -0.00877 13 4XY -0.00004 -0.00001 0.00006 0.00004 -0.00012 14 4XZ 0.00003 -0.00002 0.00000 -0.00001 0.00005 15 4YZ 0.00001 -0.00001 -0.00001 0.00001 0.00000 16 2 C 1S 0.00005 0.00100 0.00250 0.08939 0.38655 17 2S 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0.02396 152 18 H 1S 0.53909 153 2S 0.32179 154 19 H 1S 0.53774 155 2S 0.29061 156 20 O 1S 1.99237 157 2S 0.90252 158 2PX 1.07355 159 2PY 0.93022 160 2PZ 0.90439 161 3S 1.00643 162 3PX 0.63829 163 3PY 0.51853 164 3PZ 0.48776 165 4XX -0.00993 166 4YY 0.00443 167 4ZZ 0.00447 168 4XY 0.00431 169 4XZ 0.00577 170 4YZ 0.00661 171 21 O 1S 1.99237 172 2S 0.90251 173 2PX 1.07436 174 2PY 0.98847 175 2PZ 0.84540 176 3S 1.00622 177 3PX 0.63922 178 3PY 0.58282 179 3PZ 0.42284 180 4XX -0.00999 181 4YY -0.00311 182 4ZZ 0.00747 183 4XY 0.00559 184 4XZ 0.00441 185 4YZ 0.01129 186 22 H 1S 0.52676 187 2S 0.30511 188 23 H 1S 0.52675 189 2S 0.30505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.875633 0.435197 -0.033026 -0.027208 -0.035000 0.654492 2 C 0.435197 4.872898 0.656327 -0.035209 -0.027146 -0.033422 3 C -0.033026 0.656327 4.943865 0.371364 -0.028122 -0.039799 4 C -0.027208 -0.035209 0.371364 5.030755 0.373696 -0.028203 5 C -0.035000 -0.027146 -0.028122 0.373696 5.030991 0.371281 6 C 0.654492 -0.033422 -0.039799 -0.028203 0.371281 4.947102 7 H 0.347702 -0.047342 0.005741 -0.000105 0.006076 -0.046042 8 H -0.047903 0.346620 -0.045301 0.006122 -0.000127 0.005901 9 H 0.005126 -0.035975 0.361252 -0.052100 0.003786 0.000274 10 H 0.003803 -0.007374 -0.041359 0.359314 -0.037067 0.001510 11 H 0.003221 0.000747 0.003830 -0.033045 0.364573 -0.029766 12 H -0.035877 0.005103 0.000278 0.003782 -0.052064 0.361167 13 H 0.000733 0.003148 -0.029830 0.364763 -0.033092 0.003847 14 H -0.007416 0.003796 0.001606 -0.037076 0.359116 -0.041541 15 C 0.000063 0.000599 -0.000003 0.000000 0.000000 -0.000002 16 C 0.000477 0.000081 -0.000003 0.000000 0.000000 -0.000001 17 C -0.000352 0.000072 -0.000001 0.000000 -0.000001 -0.000028 18 H -0.000051 -0.000046 0.000001 0.000000 0.000000 0.000002 19 H 0.004370 0.002461 -0.000060 0.000000 0.000005 -0.000033 20 O -0.000309 -0.004339 0.000100 0.000000 0.000000 0.000004 21 O -0.004351 -0.000311 0.000002 0.000000 0.000000 0.000098 22 H 0.000003 0.000001 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.347702 -0.047903 0.005126 0.003803 0.003221 -0.035877 2 C -0.047342 0.346620 -0.035975 -0.007374 0.000747 0.005103 3 C 0.005741 -0.045301 0.361252 -0.041359 0.003830 0.000278 4 C -0.000105 0.006122 -0.052100 0.359314 -0.033045 0.003782 5 C 0.006076 -0.000127 0.003786 -0.037067 0.364573 -0.052064 6 C -0.046042 0.005901 0.000274 0.001510 -0.029766 0.361167 7 H 0.593066 -0.004427 -0.000159 0.000009 -0.000142 -0.007554 8 H -0.004427 0.593787 -0.007560 -0.000169 0.000008 -0.000160 9 H -0.000159 -0.007560 0.603380 0.002572 -0.000142 0.000013 10 H 0.000009 -0.000169 0.002572 0.609635 -0.007001 0.000038 11 H -0.000142 0.000008 -0.000142 -0.007001 0.602732 -0.004192 12 H -0.007554 -0.000160 0.000013 0.000038 -0.004192 0.602944 13 H 0.000009 -0.000135 -0.004208 -0.038150 -0.000090 -0.000141 14 H -0.000157 0.000010 0.000037 0.006791 -0.038170 0.002574 15 C -0.000382 -0.001051 0.000000 0.000000 0.000000 0.000000 16 C -0.000871 -0.000404 0.000000 0.000000 0.000000 0.000000 17 C -0.001043 -0.000729 0.000001 0.000000 0.000000 0.000002 18 H 0.000307 0.000267 0.000000 0.000000 0.000000 0.000000 19 H -0.002723 -0.002560 0.000000 0.000000 0.000000 0.000000 20 O 0.000419 0.015633 -0.000003 0.000000 0.000000 0.000000 21 O 0.015350 0.000418 0.000000 0.000000 0.000000 -0.000004 22 H -0.000006 0.000012 0.000000 0.000000 0.000000 0.000000 23 H 0.000013 -0.000006 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000733 -0.007416 0.000063 0.000477 -0.000352 -0.000051 2 C 0.003148 0.003796 0.000599 0.000081 0.000072 -0.000046 3 C -0.029830 0.001606 -0.000003 -0.000003 -0.000001 0.000001 4 C 0.364763 -0.037076 0.000000 0.000000 0.000000 0.000000 5 C -0.033092 0.359116 0.000000 0.000000 -0.000001 0.000000 6 C 0.003847 -0.041541 -0.000002 -0.000001 -0.000028 0.000002 7 H 0.000009 -0.000157 -0.000382 -0.000871 -0.001043 0.000307 8 H -0.000135 0.000010 -0.001051 -0.000404 -0.000729 0.000267 9 H -0.004208 0.000037 0.000000 0.000000 0.000001 0.000000 10 H -0.038150 0.006791 0.000000 0.000000 0.000000 0.000000 11 H -0.000090 -0.038170 0.000000 0.000000 0.000000 0.000000 12 H -0.000141 0.002574 0.000000 0.000000 0.000002 0.000000 13 H 0.603080 -0.007049 0.000000 0.000000 0.000000 0.000000 14 H -0.007049 0.611031 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.837571 0.619793 -0.058459 0.007683 16 C 0.000000 0.000000 0.619793 4.836812 -0.058600 0.007889 17 C 0.000000 0.000000 -0.058459 -0.058600 4.679645 0.355402 18 H 0.000000 0.000000 0.007683 0.007889 0.355402 0.657938 19 H 0.000000 -0.000004 0.004538 0.004487 0.370194 -0.061550 20 O 0.000000 0.000000 0.243884 -0.046938 0.254402 -0.053468 21 O 0.000000 0.000000 -0.046974 0.244429 0.254472 -0.053487 22 H 0.000000 0.000000 0.373081 -0.041541 0.006301 -0.000007 23 H 0.000000 0.000000 -0.041521 0.373069 0.006293 -0.000003 19 20 21 22 23 1 C 0.004370 -0.000309 -0.004351 0.000003 0.000000 2 C 0.002461 -0.004339 -0.000311 0.000001 0.000002 3 C -0.000060 0.000100 0.000002 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000005 0.000000 0.000000 0.000000 0.000000 6 C -0.000033 0.000004 0.000098 0.000000 0.000000 7 H -0.002723 0.000419 0.015350 -0.000006 0.000013 8 H -0.002560 0.015633 0.000418 0.000012 -0.000006 9 H 0.000000 -0.000003 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 -0.000004 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H -0.000004 0.000000 0.000000 0.000000 0.000000 15 C 0.004538 0.243884 -0.046974 0.373081 -0.041521 16 C 0.004487 -0.046938 0.244429 -0.041541 0.373069 17 C 0.370194 0.254402 0.254472 0.006301 0.006293 18 H -0.061550 -0.053468 -0.053487 -0.000007 -0.000003 19 H 0.573448 -0.031762 -0.032062 -0.000196 -0.000198 20 O -0.031762 8.167010 -0.042865 -0.034603 0.002572 21 O -0.032062 -0.042865 8.167163 0.002576 -0.034582 22 H -0.000196 -0.034603 0.002576 0.525255 0.000996 23 H -0.000198 0.002572 -0.034582 0.000996 0.525161 Mulliken charges: 1 1 C -0.139328 2 C -0.135889 3 C -0.126862 4 C -0.296851 5 C -0.296905 6 C -0.126840 7 H 0.142262 8 H 0.141754 9 H 0.123706 10 H 0.147447 11 H 0.137436 12 H 0.124091 13 H 0.137118 14 H 0.146452 15 C 0.061177 16 C 0.061321 17 C 0.192428 18 H 0.139123 19 H 0.171644 20 O -0.469737 21 O -0.469876 22 H 0.168127 23 H 0.168202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002934 2 C 0.005866 3 C -0.003156 4 C -0.012285 5 C -0.013017 6 C -0.002749 15 C 0.229304 16 C 0.229522 17 C 0.503195 20 O -0.469737 21 O -0.469876 Electronic spatial extent (au): = 2664.0433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7477 Y= 0.0934 Z= -0.3479 Tot= 0.8300 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3746 YY= -65.0824 ZZ= -62.9594 XY= -0.9109 XZ= 3.3842 YZ= -1.2789 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4309 YY= -3.2769 ZZ= -1.1540 XY= -0.9109 XZ= 3.3842 YZ= -1.2789 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.2735 YYY= 4.0434 ZZZ= 3.6998 XYY= -1.9263 XXY= 3.4529 XXZ= -12.6234 XZZ= -22.6635 YZZ= -3.6963 YYZ= -4.2617 XYZ= 4.1806 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2763.2992 YYYY= -448.9476 ZZZZ= -210.0472 XXXY= -11.2661 XXXZ= 45.3156 YYYX= -13.6833 YYYZ= 0.7238 ZZZX= 1.7909 ZZZY= 1.9689 XXYY= -535.4947 XXZZ= -473.0315 YYZZ= -114.6372 XXYZ= -6.9553 YYXZ= 15.1823 ZZXY= 9.4160 N-N= 5.708396728382D+02 E-N=-2.306570657798D+03 KE= 4.958506701396D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.182547 29.026692 2 O -19.182504 29.026749 3 O -10.295047 15.888551 4 O -10.239184 15.873920 5 O -10.238284 15.887547 6 O -10.180659 15.883020 7 O -10.180355 15.886581 8 O -10.175898 15.879999 9 O -10.175407 15.879937 10 O -10.171253 15.878995 11 O -10.170810 15.884349 12 O -1.113981 2.288891 13 O -1.017854 2.787806 14 O -0.824637 1.416835 15 O -0.772693 1.769931 16 O -0.729269 1.482340 17 O -0.728508 1.568789 18 O -0.653844 1.932251 19 O -0.615944 1.764475 20 O -0.607045 1.424967 21 O -0.576769 1.398262 22 O -0.543004 1.338382 23 O -0.512105 1.245795 24 O -0.492187 0.984394 25 O -0.477332 1.199206 26 O -0.455662 1.638511 27 O -0.443760 1.736028 28 O -0.432467 1.024577 29 O -0.408456 1.375547 30 O -0.404006 1.213389 31 O -0.392852 2.024222 32 O -0.379491 1.206649 33 O -0.374824 2.353177 34 O -0.360261 1.089178 35 O -0.355847 1.377691 36 O -0.340144 2.343518 37 O -0.320960 1.435141 38 O -0.307304 1.336457 39 O -0.293439 1.034564 40 O -0.202678 1.942290 41 O -0.200056 1.195730 42 V -0.013001 1.259515 43 V 0.032334 1.645494 44 V 0.091054 1.211288 45 V 0.098350 1.167857 46 V 0.112155 1.786118 47 V 0.118756 1.156071 48 V 0.129292 1.128723 49 V 0.133893 1.699843 50 V 0.144952 0.938920 51 V 0.152416 1.212648 52 V 0.157197 1.005985 53 V 0.162245 1.349847 54 V 0.164506 1.302977 55 V 0.182007 1.251032 56 V 0.188334 1.949681 57 V 0.205426 1.815177 58 V 0.209439 1.410554 59 V 0.216753 1.209615 60 V 0.242142 1.465115 61 V 0.261285 1.645725 62 V 0.278476 1.469133 63 V 0.320202 1.769806 64 V 0.344063 1.449968 65 V 0.389606 2.330715 66 V 0.419222 1.992710 67 V 0.469733 1.682108 68 V 0.487424 1.627488 69 V 0.489416 1.819568 70 V 0.527875 2.097473 71 V 0.536482 2.051389 72 V 0.541062 2.558841 73 V 0.547773 2.035180 74 V 0.559475 1.778743 75 V 0.578806 2.007787 76 V 0.586977 1.960565 77 V 0.591539 2.120966 78 V 0.601309 2.429807 79 V 0.608578 2.306258 80 V 0.614461 2.061766 81 V 0.624913 2.192799 82 V 0.634581 2.040226 83 V 0.650900 2.434109 84 V 0.654569 2.236881 85 V 0.663392 2.179498 86 V 0.725776 2.177016 87 V 0.732148 2.222434 88 V 0.739153 2.227617 89 V 0.752878 2.419398 90 V 0.776210 2.441314 91 V 0.818771 2.598574 92 V 0.824642 2.783754 93 V 0.835619 2.660377 94 V 0.840422 2.683069 95 V 0.854785 2.677995 96 V 0.856817 2.745830 97 V 0.859751 2.686243 98 V 0.865386 2.439962 99 V 0.902597 2.585125 100 V 0.913591 2.737455 101 V 0.919959 2.528487 102 V 0.931809 2.673431 103 V 0.950995 2.580489 104 V 0.961867 2.574759 105 V 0.964273 2.615744 106 V 1.005585 2.317574 107 V 1.022733 2.763844 108 V 1.050710 2.649542 109 V 1.068796 2.470506 110 V 1.084668 2.361587 111 V 1.091502 2.194659 112 V 1.123167 2.765367 113 V 1.162765 2.591862 114 V 1.179271 2.908524 115 V 1.211489 2.791775 116 V 1.223848 2.570103 117 V 1.267252 2.409996 118 V 1.280964 3.048595 119 V 1.352151 2.445629 120 V 1.390727 2.456246 121 V 1.408305 2.545323 122 V 1.418114 2.485454 123 V 1.452317 2.764926 124 V 1.468710 2.743275 125 V 1.515892 2.641113 126 V 1.519270 2.844331 127 V 1.523748 2.721217 128 V 1.570881 2.700093 129 V 1.586700 2.739458 130 V 1.606316 2.740859 131 V 1.680670 2.809901 132 V 1.710928 2.750012 133 V 1.719132 2.914499 134 V 1.753280 2.978631 135 V 1.847978 3.257630 136 V 1.862567 3.141372 137 V 1.868446 3.121500 138 V 1.909048 3.196180 139 V 1.909695 3.539334 140 V 1.935484 3.633662 141 V 1.938591 3.446485 142 V 1.949512 3.340045 143 V 1.974601 3.891695 144 V 1.997171 3.541570 145 V 2.022475 3.473765 146 V 2.042325 3.327780 147 V 2.058623 3.463612 148 V 2.093457 3.548320 149 V 2.133438 3.543238 150 V 2.179928 3.905891 151 V 2.187818 3.492444 152 V 2.198040 3.602514 153 V 2.231365 3.573147 154 V 2.244839 3.490112 155 V 2.255330 3.552659 156 V 2.273779 3.605854 157 V 2.334481 3.650352 158 V 2.380355 3.663708 159 V 2.392803 3.772060 160 V 2.395148 3.745747 161 V 2.414359 3.730393 162 V 2.508770 3.767790 163 V 2.525952 3.908190 164 V 2.535100 4.095349 165 V 2.562281 3.994094 166 V 2.589244 4.238917 167 V 2.622655 4.124222 168 V 2.683985 4.309537 169 V 2.700990 4.254879 170 V 2.703702 4.470774 171 V 2.707963 4.519539 172 V 2.736665 4.780578 173 V 2.756070 4.484947 174 V 2.871064 4.631469 175 V 2.900933 4.692267 176 V 2.957473 4.817112 177 V 3.100560 4.771418 178 V 3.180485 4.897616 179 V 3.915334 10.602606 180 V 4.059736 11.094574 181 V 4.112783 10.147582 182 V 4.150545 10.317566 183 V 4.167764 10.205841 184 V 4.184531 10.270876 185 V 4.297100 10.166593 186 V 4.331898 10.001972 187 V 4.382007 10.222831 188 V 4.398230 10.243780 189 V 4.610506 10.319422 Total kinetic energy from orbitals= 4.958506701396D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RB3LYP|6-31G(d)|C9H12O2|LO915|19-M ar-2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integra l=grid=ultrafine pop=full gfprint||endo IRC initial B3LYP||0,1|C,1.085 4662974,-0.7033929945,-0.2014636661|C,1.1011056091,0.7535932326,-0.019 0142869|C,2.262990239,1.427898228,0.007464935|C,3.5749306278,0.7032249 696,-0.1955015382|C,3.5121870852,-0.7490118517,0.3118629722|C,2.212554 0634,-1.4228555463,-0.0677085551|H,0.1370598671,-1.1873238167,-0.42444 38235|H,0.1500916279,1.2729448051,0.0762550899|H,2.2760264763,2.511145 7976,0.1088311218|H,3.8138024475,0.7068284672,-1.2731150258|H,4.371358 0274,-1.3152569713,-0.0669768053|H,2.1966557907,-2.5062787481,-0.16692 01615|H,4.3965977308,1.2364968559,0.2972607654|H,3.6035593114,-0.75932 71263,1.4119002953|C,-3.0950163749,0.863545629,-0.7116216546|C,-3.1104 413171,-0.429364784,-1.0241081186|C,-2.398512499,-0.2591098104,1.06761 73228|H,-3.2519437326,-0.4136701199,1.750205653|H,-1.4445306682,-0.394 8389285,1.5795728911|O,-2.4687356776,1.0567808481,0.5159032065|O,-2.49 55189683,-1.1757760572,-0.0235819921|H,-3.4230117936,1.7455177356,-1.2 383824008|H,-3.4556001698,-0.9659368138,-1.8935312243||Version=EM64W-G 09RevD.01|State=1-A|HF=-500.5326735|RMSD=8.849e-009|RMSF=1.534e-005|Di pole=-0.2911237,0.0360927,-0.1434035|Quadrupole=3.1833724,-2.4582374,- 0.7251351,-0.647362,2.6035646,-0.9521293|PG=C01 [X(C9H12O2)]||@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 48 minutes 28.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 19 13:40:09 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 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; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC_initial_B3LYP.chk" ---------------------- endo IRC initial B3LYP ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.0854662974,-0.7033929945,-0.2014636661 C,0,1.1011056091,0.7535932326,-0.0190142869 C,0,2.262990239,1.427898228,0.007464935 C,0,3.5749306278,0.7032249696,-0.1955015382 C,0,3.5121870852,-0.7490118517,0.3118629722 C,0,2.2125540634,-1.4228555463,-0.0677085551 H,0,0.1370598671,-1.1873238167,-0.4244438235 H,0,0.1500916279,1.2729448051,0.0762550899 H,0,2.2760264763,2.5111457976,0.1088311218 H,0,3.8138024475,0.7068284672,-1.2731150258 H,0,4.3713580274,-1.3152569713,-0.0669768053 H,0,2.1966557907,-2.5062787481,-0.1669201615 H,0,4.3965977308,1.2364968559,0.2972607654 H,0,3.6035593114,-0.7593271263,1.4119002953 C,0,-3.0950163749,0.863545629,-0.7116216546 C,0,-3.1104413171,-0.429364784,-1.0241081186 C,0,-2.398512499,-0.2591098104,1.0676173228 H,0,-3.2519437326,-0.4136701199,1.750205653 H,0,-1.4445306682,-0.3948389285,1.5795728911 O,0,-2.4687356776,1.0567808481,0.5159032065 O,0,-2.4955189683,-1.1757760572,-0.0235819921 H,0,-3.4230117936,1.7455177356,-1.2383824008 H,0,-3.4556001698,-0.9659368138,-1.8935312243 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4684 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3438 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3436 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5125 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0881 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5396 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1038 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0965 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5123 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0965 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.1039 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0881 calculate D2E/DX2 analytically ! ! R15 R(7,19) 2.6731 calculate D2E/DX2 analytically ! ! R16 R(7,21) 2.6629 calculate D2E/DX2 analytically ! ! R17 R(8,19) 2.754 calculate D2E/DX2 analytically ! ! R18 R(8,20) 2.6643 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3302 calculate D2E/DX2 analytically ! ! R20 R(15,20) 1.3915 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.0784 calculate D2E/DX2 analytically ! ! R22 R(16,21) 1.3915 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.0784 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.1037 calculate D2E/DX2 analytically ! ! R25 R(17,19) 1.0911 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.4286 calculate D2E/DX2 analytically ! ! R27 R(17,21) 1.4284 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6578 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.4334 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.8941 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6366 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.3784 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.9764 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4633 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.7857 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 118.6284 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.8622 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 108.492 calculate D2E/DX2 analytically ! ! A12 A(3,4,13) 110.896 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.4894 calculate D2E/DX2 analytically ! ! A14 A(5,4,13) 109.9491 calculate D2E/DX2 analytically ! ! A15 A(10,4,13) 105.961 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.8756 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.9572 calculate D2E/DX2 analytically ! ! A18 A(4,5,14) 109.502 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 110.8879 calculate D2E/DX2 analytically ! ! A20 A(6,5,14) 108.4863 calculate D2E/DX2 analytically ! ! A21 A(11,5,14) 105.9389 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.4767 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.7817 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.6266 calculate D2E/DX2 analytically ! ! A25 A(1,7,19) 103.3134 calculate D2E/DX2 analytically ! ! A26 A(1,7,21) 146.0066 calculate D2E/DX2 analytically ! ! A27 A(19,7,21) 45.6486 calculate D2E/DX2 analytically ! ! A28 A(2,8,19) 105.3613 calculate D2E/DX2 analytically ! ! A29 A(2,8,20) 146.6252 calculate D2E/DX2 analytically ! ! A30 A(19,8,20) 44.8976 calculate D2E/DX2 analytically ! ! A31 A(16,15,20) 110.3291 calculate D2E/DX2 analytically ! ! A32 A(16,15,22) 132.5817 calculate D2E/DX2 analytically ! ! A33 A(20,15,22) 117.0141 calculate D2E/DX2 analytically ! ! A34 A(15,16,21) 110.3237 calculate D2E/DX2 analytically ! ! A35 A(15,16,23) 132.5869 calculate D2E/DX2 analytically ! ! A36 A(21,16,23) 117.0155 calculate D2E/DX2 analytically ! ! A37 A(18,17,19) 111.62 calculate D2E/DX2 analytically ! ! A38 A(18,17,20) 109.258 calculate D2E/DX2 analytically ! ! A39 A(18,17,21) 109.2729 calculate D2E/DX2 analytically ! ! A40 A(19,17,20) 109.8008 calculate D2E/DX2 analytically ! ! A41 A(19,17,21) 109.7533 calculate D2E/DX2 analytically ! ! A42 A(20,17,21) 107.0224 calculate D2E/DX2 analytically ! ! A43 A(7,19,8) 55.0897 calculate D2E/DX2 analytically ! ! A44 A(7,19,17) 101.6784 calculate D2E/DX2 analytically ! ! A45 A(8,19,17) 100.0665 calculate D2E/DX2 analytically ! ! A46 A(8,20,15) 107.944 calculate D2E/DX2 analytically ! ! A47 A(8,20,17) 95.172 calculate D2E/DX2 analytically ! ! A48 A(15,20,17) 103.585 calculate D2E/DX2 analytically ! ! A49 A(7,21,16) 109.327 calculate D2E/DX2 analytically ! ! A50 A(7,21,17) 92.9027 calculate D2E/DX2 analytically ! ! A51 A(16,21,17) 103.5949 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 13.9292 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -167.1259 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -167.452 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 11.4929 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.7239 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 177.7726 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -176.8606 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.812 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,19) -55.0156 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,21) -34.0741 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,19) 123.5997 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,21) 144.5412 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 2.0027 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) 177.9215 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) -176.9146 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) -0.9958 calculate D2E/DX2 analytically ! ! D17 D(1,2,8,19) 38.3743 calculate D2E/DX2 analytically ! ! D18 D(1,2,8,20) 15.0609 calculate D2E/DX2 analytically ! ! D19 D(3,2,8,19) -142.6846 calculate D2E/DX2 analytically ! ! D20 D(3,2,8,20) -165.998 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -30.268 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) 90.6123 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,13) -153.4081 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,5) 153.7263 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,10) -85.3934 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,13) 30.5862 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 42.3014 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,11) 165.9809 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,14) -78.0082 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,6) -77.9982 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,11) 45.6813 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,14) 161.6922 calculate D2E/DX2 analytically ! ! D33 D(13,4,5,6) 165.9761 calculate D2E/DX2 analytically ! ! D34 D(13,4,5,11) -70.3444 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,14) 45.6665 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) -30.0036 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,12) 153.8637 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,1) -153.1579 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,12) 30.7094 calculate D2E/DX2 analytically ! ! D40 D(14,5,6,1) 90.8971 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,12) -85.2356 calculate D2E/DX2 analytically ! ! D42 D(1,7,19,8) 48.3308 calculate D2E/DX2 analytically ! ! D43 D(1,7,19,17) 142.5403 calculate D2E/DX2 analytically ! ! D44 D(21,7,19,8) -115.4415 calculate D2E/DX2 analytically ! ! D45 D(21,7,19,17) -21.232 calculate D2E/DX2 analytically ! ! D46 D(1,7,21,16) 92.1323 calculate D2E/DX2 analytically ! ! D47 D(1,7,21,17) -13.3652 calculate D2E/DX2 analytically ! ! D48 D(19,7,21,16) 121.2366 calculate D2E/DX2 analytically ! ! D49 D(19,7,21,17) 15.7391 calculate D2E/DX2 analytically ! ! D50 D(2,8,19,7) -43.574 calculate D2E/DX2 analytically ! ! D51 D(2,8,19,17) -140.8591 calculate D2E/DX2 analytically ! ! D52 D(20,8,19,7) 118.4605 calculate D2E/DX2 analytically ! ! D53 D(20,8,19,17) 21.1754 calculate D2E/DX2 analytically ! ! D54 D(2,8,20,15) -89.1943 calculate D2E/DX2 analytically ! ! D55 D(2,8,20,17) 16.9 calculate D2E/DX2 analytically ! ! D56 D(19,8,20,15) -121.923 calculate D2E/DX2 analytically ! ! D57 D(19,8,20,17) -15.8287 calculate D2E/DX2 analytically ! ! D58 D(20,15,16,21) 0.0079 calculate D2E/DX2 analytically ! ! D59 D(20,15,16,23) -176.6888 calculate D2E/DX2 analytically ! ! D60 D(22,15,16,21) 176.6754 calculate D2E/DX2 analytically ! ! D61 D(22,15,16,23) -0.0213 calculate D2E/DX2 analytically ! ! D62 D(16,15,20,8) 86.4305 calculate D2E/DX2 analytically ! ! D63 D(16,15,20,17) -13.691 calculate D2E/DX2 analytically ! ! D64 D(22,15,20,8) -90.8157 calculate D2E/DX2 analytically ! ! D65 D(22,15,20,17) 169.0627 calculate D2E/DX2 analytically ! ! D66 D(15,16,21,7) -84.3684 calculate D2E/DX2 analytically ! ! D67 D(15,16,21,17) 13.6811 calculate D2E/DX2 analytically ! ! D68 D(23,16,21,7) 92.9022 calculate D2E/DX2 analytically ! ! D69 D(23,16,21,17) -169.0484 calculate D2E/DX2 analytically ! ! D70 D(18,17,19,7) 152.1635 calculate D2E/DX2 analytically ! ! D71 D(18,17,19,8) -151.6737 calculate D2E/DX2 analytically ! ! D72 D(20,17,19,7) -86.5196 calculate D2E/DX2 analytically ! ! D73 D(20,17,19,8) -30.3567 calculate D2E/DX2 analytically ! ! D74 D(21,17,19,7) 30.8602 calculate D2E/DX2 analytically ! ! D75 D(21,17,19,8) 87.0231 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,8) 153.8196 calculate D2E/DX2 analytically ! ! D77 D(18,17,20,15) -96.296 calculate D2E/DX2 analytically ! ! D78 D(19,17,20,8) 31.0949 calculate D2E/DX2 analytically ! ! D79 D(19,17,20,15) 140.9793 calculate D2E/DX2 analytically ! ! D80 D(21,17,20,8) -87.9763 calculate D2E/DX2 analytically ! ! D81 D(21,17,20,15) 21.9081 calculate D2E/DX2 analytically ! ! D82 D(18,17,21,7) -153.0278 calculate D2E/DX2 analytically ! ! D83 D(18,17,21,16) 96.2891 calculate D2E/DX2 analytically ! ! D84 D(19,17,21,7) -30.3242 calculate D2E/DX2 analytically ! ! D85 D(19,17,21,16) -141.0073 calculate D2E/DX2 analytically ! ! D86 D(20,17,21,7) 88.7777 calculate D2E/DX2 analytically ! ! D87 D(20,17,21,16) -21.9054 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.085466 -0.703393 -0.201464 2 6 0 1.101106 0.753593 -0.019014 3 6 0 2.262990 1.427898 0.007465 4 6 0 3.574931 0.703225 -0.195502 5 6 0 3.512187 -0.749012 0.311863 6 6 0 2.212554 -1.422856 -0.067709 7 1 0 0.137060 -1.187324 -0.424444 8 1 0 0.150092 1.272945 0.076255 9 1 0 2.276026 2.511146 0.108831 10 1 0 3.813802 0.706828 -1.273115 11 1 0 4.371358 -1.315257 -0.066977 12 1 0 2.196656 -2.506279 -0.166920 13 1 0 4.396598 1.236497 0.297261 14 1 0 3.603559 -0.759327 1.411900 15 6 0 -3.095016 0.863546 -0.711622 16 6 0 -3.110441 -0.429365 -1.024108 17 6 0 -2.398512 -0.259110 1.067617 18 1 0 -3.251944 -0.413670 1.750206 19 1 0 -1.444531 -0.394839 1.579573 20 8 0 -2.468736 1.056781 0.515903 21 8 0 -2.495519 -1.175776 -0.023582 22 1 0 -3.423012 1.745518 -1.238382 23 1 0 -3.455600 -0.965937 -1.893531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468449 0.000000 3 C 2.443894 1.343638 0.000000 4 C 2.859378 2.480624 1.512460 0.000000 5 C 2.480838 2.860178 2.528258 1.539593 0.000000 6 C 1.343817 2.444303 2.852191 2.528363 1.512344 7 H 1.087835 2.204749 3.397869 3.930082 3.482205 8 H 2.204079 1.087764 2.119689 3.482521 3.930331 9 H 3.441944 2.117965 1.088058 2.246853 3.492555 10 H 3.252842 2.988926 2.136550 1.103777 2.173154 11 H 3.345078 3.870012 3.460586 2.173726 1.096507 12 H 2.118096 3.442219 3.938599 3.493046 2.246740 13 H 3.869818 3.345668 2.161688 1.096508 2.173624 14 H 2.991131 3.255567 2.924640 2.173389 1.103874 15 C 4.493550 4.254319 5.435422 6.691807 6.877718 16 C 4.284563 4.488511 5.778178 6.831072 6.763594 17 C 3.734443 3.801797 5.069470 6.180904 5.978925 18 H 4.765090 4.841661 6.069845 7.186059 6.923493 19 H 3.109370 3.217863 4.420363 5.436141 5.128506 20 O 4.030531 3.622406 4.773413 6.095654 6.250916 21 O 3.616385 4.081445 5.424343 6.356930 6.032179 22 H 5.234380 4.789406 5.829549 7.151585 7.531462 23 H 4.853175 5.218636 6.484328 7.422787 7.311695 6 7 8 9 10 6 C 0.000000 7 H 2.119059 0.000000 8 H 3.397325 2.510735 0.000000 9 H 3.938472 4.305605 2.460447 0.000000 10 H 2.924475 4.222143 3.945132 2.744101 0.000000 11 H 2.161484 4.251286 4.953624 4.366083 2.419601 12 H 1.088072 2.459247 4.304659 5.025623 3.763361 13 H 3.460550 4.953729 4.252409 2.481342 1.756781 14 H 2.136447 3.946132 4.223804 3.762489 3.066451 15 C 5.814857 3.838600 3.364385 5.677661 6.933369 16 C 5.498727 3.388268 3.839236 6.240528 7.021260 17 C 4.889295 3.084956 3.134545 5.517690 6.708571 18 H 5.846709 4.100364 4.149774 6.465842 7.766644 19 H 4.140607 2.673115 2.753958 4.944732 6.082891 20 O 5.329510 3.565169 2.664259 4.979323 6.541662 21 O 4.714758 2.662949 3.606308 6.031465 6.701721 22 H 6.570287 4.683820 3.836491 5.905947 7.311058 23 H 5.972468 3.887729 4.679066 6.996506 7.485137 11 12 13 14 15 11 H 0.000000 12 H 2.481502 0.000000 13 H 2.577742 4.366186 0.000000 14 H 1.756602 2.742971 2.419637 0.000000 15 C 7.804454 6.297159 7.568436 7.212072 0.000000 16 C 7.594618 5.763126 7.802355 7.149882 1.330227 17 C 6.945063 5.262074 7.000272 6.032712 2.216115 18 H 7.888583 6.143421 7.958284 6.872543 2.777859 19 H 6.114152 4.557045 6.198739 5.064008 3.091473 20 O 7.263139 5.909951 6.871165 6.401080 1.391540 21 O 6.868431 4.879271 7.309123 6.279554 2.234195 22 H 8.455338 7.127866 7.985211 7.916498 1.078394 23 H 8.044849 6.107523 8.444365 7.797455 2.207699 16 17 18 19 20 16 C 0.000000 17 C 2.216110 0.000000 18 H 2.777964 1.103703 0.000000 19 H 3.091214 1.091147 1.815547 0.000000 20 O 2.234290 1.428597 2.073438 2.070649 0.000000 21 O 1.391514 1.428427 2.073477 2.069914 2.296970 22 H 2.207652 3.222695 3.690937 4.054181 2.112468 23 H 1.078397 3.222645 3.690975 4.053764 3.297069 21 22 23 21 O 0.000000 22 H 3.296959 0.000000 23 H 2.112463 2.789672 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078219 -0.696112 -0.222976 2 6 0 1.090722 0.758065 -0.019132 3 6 0 2.249717 1.437719 -0.006241 4 6 0 3.560634 0.722723 -0.246682 5 6 0 3.515109 -0.737181 0.240098 6 6 0 2.211179 -1.411822 -0.122961 7 1 0 0.127743 -1.181428 -0.433806 8 1 0 0.139418 1.271172 0.103230 9 1 0 2.259721 2.519394 0.111013 10 1 0 3.777418 0.743519 -1.328762 11 1 0 4.369017 -1.293427 -0.164574 12 1 0 2.198359 -2.493720 -0.238006 13 1 0 4.389678 1.252734 0.237162 14 1 0 3.628986 -0.763365 1.337770 15 6 0 -3.119147 0.857252 -0.624443 16 6 0 -3.134865 -0.430939 -0.955835 17 6 0 -2.381156 -0.288184 1.123272 18 1 0 -3.219725 -0.457136 1.820709 19 1 0 -1.416285 -0.426714 1.613614 20 8 0 -2.468833 1.035382 0.592826 21 8 0 -2.496121 -1.189028 0.020699 22 1 0 -3.461986 1.745290 -1.131179 23 1 0 -3.495186 -0.956270 -1.825971 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4811358 0.4537780 0.4172774 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.037537906388 -1.315461605852 -0.421362921192 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.037537906388 -1.315461605852 -0.421362921192 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.037537906388 -1.315461605852 -0.421362921192 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.037537906388 -1.315461605852 -0.421362921192 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.061165443159 1.432535925682 -0.036154285332 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 2.061165443159 1.432535925682 -0.036154285332 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 2.061165443159 1.432535925682 -0.036154285332 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.061165443159 1.432535925682 -0.036154285332 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 4.251348767253 2.716894322930 -0.011794264643 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 4.251348767253 2.716894322930 -0.011794264643 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 4.251348767253 2.716894322930 -0.011794264643 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 4.251348767253 2.716894322930 -0.011794264643 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 6.728623266653 1.365748666174 -0.466161773126 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 6.728623266653 1.365748666174 -0.466161773126 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 6.728623266653 1.365748666174 -0.466161773126 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 6.728623266653 1.365748666174 -0.466161773126 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 6.642593526037 -1.393070116548 0.453719574082 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 6.642593526037 -1.393070116548 0.453719574082 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 6.642593526037 -1.393070116548 0.453719574082 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 6.642593526037 -1.393070116548 0.453719574082 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 4.178523250075 -2.667957570061 -0.232362567022 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 4.178523250075 -2.667957570061 -0.232362567022 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 4.178523250075 -2.667957570061 -0.232362567022 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 4.178523250075 -2.667957570061 -0.232362567022 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.241400085235 -2.232575188475 -0.819775313060 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.241400085235 -2.232575188475 -0.819775313060 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.263461737325 2.402167125460 0.195076001352 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.263461737325 2.402167125460 0.195076001352 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 4.270253171861 4.760964525244 0.209785098455 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 4.270253171861 4.760964525244 0.209785098455 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 7.138286267124 1.405046808353 -2.510995344090 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 7.138286267124 1.405046808353 -2.510995344090 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 8.256245455606 -2.444222317821 -0.311000718543 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 8.256245455606 -2.444222317821 -0.311000718543 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 4.154296325217 -4.712447173744 -0.449766506070 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 4.154296325217 -4.712447173744 -0.449766506070 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 8.295288704334 2.367324091954 0.448171855668 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 8.295288704334 2.367324091954 0.448171855668 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 6.857789664145 -1.442550924131 2.528019060890 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 6.857789664145 -1.442550924131 2.528019060890 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -5.894333464257 1.619970703949 -1.180026888832 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 42 SP 3 bf 108 - 111 -5.894333464257 1.619970703949 -1.180026888832 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 43 SP 1 bf 112 - 115 -5.894333464257 1.619970703949 -1.180026888832 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -5.894333464257 1.619970703949 -1.180026888832 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -5.924036868655 -0.814357002289 -1.806266860120 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -5.924036868655 -0.814357002289 -1.806266860120 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -5.924036868655 -0.814357002289 -1.806266860120 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -5.924036868655 -0.814357002289 -1.806266860120 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.499732958562 -0.544589764635 2.122677060039 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -4.499732958562 -0.544589764635 2.122677060039 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -4.499732958562 -0.544589764635 2.122677060039 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.499732958562 -0.544589764635 2.122677060039 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.084398796266 -0.863860916749 3.440641619901 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -6.084398796266 -0.863860916749 3.440641619901 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -2.676389898689 -0.806372895535 3.049287800767 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -2.676389898689 -0.806372895535 3.049287800767 0.1612777588D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -4.665417820473 1.956588220593 1.120279644740 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -4.665417820473 1.956588220593 1.120279644740 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -4.665417820473 1.956588220593 1.120279644740 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -4.665417820473 1.956588220593 1.120279644740 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 -4.716984201093 -2.246936441840 0.039115235048 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 O21 Shell 62 SP 3 bf 172 - 175 -4.716984201093 -2.246936441840 0.039115235048 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 O21 Shell 63 SP 1 bf 176 - 179 -4.716984201093 -2.246936441840 0.039115235048 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 -4.716984201093 -2.246936441840 0.039115235048 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.542205589513 3.298120464130 -2.137619234199 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 -6.542205589513 3.298120464130 -2.137619234199 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.604944162393 -1.807089184811 -3.450585802490 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 -6.604944162393 -1.807089184811 -3.450585802490 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 570.8396728382 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= 1.38D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC_initial_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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.532673525 A.U. after 1 cycles NFock= 1 Conv=0.44D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 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=164638522. 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= 1.21D+02 6.74D+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= 2.53D+01 1.31D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.87D-01 1.02D-01. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 8.94D-04 5.10D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-06 1.94D-04. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-09 3.97D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 9.38D-13 1.33D-07. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.66D-16 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 396 with 72 vectors. Isotropic polarizability for W= 0.000000 92.53 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 -- -19.18255 -19.18250 -10.29505 -10.23918 -10.23828 Alpha occ. eigenvalues -- -10.18066 -10.18036 -10.17590 -10.17541 -10.17125 Alpha occ. eigenvalues -- -10.17081 -1.11398 -1.01785 -0.82464 -0.77269 Alpha occ. eigenvalues -- -0.72927 -0.72851 -0.65384 -0.61594 -0.60704 Alpha occ. eigenvalues -- -0.57677 -0.54300 -0.51211 -0.49219 -0.47733 Alpha occ. eigenvalues -- -0.45566 -0.44376 -0.43247 -0.40846 -0.40401 Alpha occ. eigenvalues -- -0.39285 -0.37949 -0.37482 -0.36026 -0.35585 Alpha occ. eigenvalues -- -0.34014 -0.32096 -0.30730 -0.29344 -0.20268 Alpha occ. eigenvalues -- -0.20006 Alpha virt. eigenvalues -- -0.01300 0.03233 0.09105 0.09835 0.11215 Alpha virt. eigenvalues -- 0.11876 0.12929 0.13389 0.14495 0.15242 Alpha virt. eigenvalues -- 0.15720 0.16225 0.16451 0.18201 0.18833 Alpha virt. eigenvalues -- 0.20543 0.20944 0.21675 0.24214 0.26128 Alpha virt. eigenvalues -- 0.27848 0.32020 0.34406 0.38961 0.41922 Alpha virt. eigenvalues -- 0.46973 0.48742 0.48942 0.52788 0.53648 Alpha virt. eigenvalues -- 0.54106 0.54777 0.55947 0.57881 0.58698 Alpha virt. eigenvalues -- 0.59154 0.60131 0.60858 0.61446 0.62491 Alpha virt. eigenvalues -- 0.63458 0.65090 0.65457 0.66339 0.72578 Alpha virt. eigenvalues -- 0.73215 0.73915 0.75288 0.77621 0.81877 Alpha virt. eigenvalues -- 0.82464 0.83562 0.84042 0.85479 0.85682 Alpha virt. eigenvalues -- 0.85975 0.86539 0.90260 0.91359 0.91996 Alpha virt. eigenvalues -- 0.93181 0.95099 0.96187 0.96427 1.00559 Alpha virt. eigenvalues -- 1.02273 1.05071 1.06880 1.08467 1.09150 Alpha virt. eigenvalues -- 1.12317 1.16277 1.17927 1.21149 1.22385 Alpha virt. eigenvalues -- 1.26725 1.28096 1.35215 1.39073 1.40831 Alpha virt. eigenvalues -- 1.41811 1.45232 1.46871 1.51589 1.51927 Alpha virt. eigenvalues -- 1.52375 1.57088 1.58670 1.60632 1.68067 Alpha virt. eigenvalues -- 1.71093 1.71913 1.75328 1.84798 1.86257 Alpha virt. eigenvalues -- 1.86845 1.90905 1.90970 1.93548 1.93859 Alpha virt. eigenvalues -- 1.94951 1.97460 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0.000000 0.000000 0.000000 16 C -0.000871 -0.000404 0.000000 0.000000 0.000000 0.000000 17 C -0.001043 -0.000729 0.000001 0.000000 0.000000 0.000002 18 H 0.000307 0.000267 0.000000 0.000000 0.000000 0.000000 19 H -0.002723 -0.002560 0.000000 0.000000 0.000000 0.000000 20 O 0.000419 0.015633 -0.000003 0.000000 0.000000 0.000000 21 O 0.015350 0.000418 0.000000 0.000000 0.000000 -0.000004 22 H -0.000006 0.000012 0.000000 0.000000 0.000000 0.000000 23 H 0.000013 -0.000006 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000733 -0.007416 0.000063 0.000477 -0.000352 -0.000051 2 C 0.003148 0.003796 0.000599 0.000081 0.000072 -0.000046 3 C -0.029830 0.001606 -0.000003 -0.000003 -0.000001 0.000001 4 C 0.364763 -0.037076 0.000000 0.000000 0.000000 0.000000 5 C -0.033092 0.359116 0.000000 0.000000 -0.000001 0.000000 6 C 0.003847 -0.041541 -0.000002 -0.000001 -0.000028 0.000002 7 H 0.000009 -0.000157 -0.000382 -0.000871 -0.001043 0.000307 8 H -0.000135 0.000010 -0.001051 -0.000404 -0.000729 0.000267 9 H -0.004208 0.000037 0.000000 0.000000 0.000001 0.000000 10 H -0.038150 0.006791 0.000000 0.000000 0.000000 0.000000 11 H -0.000090 -0.038170 0.000000 0.000000 0.000000 0.000000 12 H -0.000141 0.002574 0.000000 0.000000 0.000002 0.000000 13 H 0.603080 -0.007049 0.000000 0.000000 0.000000 0.000000 14 H -0.007049 0.611031 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.837571 0.619793 -0.058458 0.007683 16 C 0.000000 0.000000 0.619793 4.836813 -0.058600 0.007889 17 C 0.000000 0.000000 -0.058458 -0.058600 4.679646 0.355402 18 H 0.000000 0.000000 0.007683 0.007889 0.355402 0.657937 19 H 0.000000 -0.000004 0.004538 0.004487 0.370194 -0.061550 20 O 0.000000 0.000000 0.243884 -0.046938 0.254402 -0.053468 21 O 0.000000 0.000000 -0.046974 0.244429 0.254472 -0.053487 22 H 0.000000 0.000000 0.373081 -0.041541 0.006301 -0.000007 23 H 0.000000 0.000000 -0.041521 0.373069 0.006293 -0.000003 19 20 21 22 23 1 C 0.004370 -0.000309 -0.004351 0.000003 0.000000 2 C 0.002461 -0.004339 -0.000311 0.000001 0.000002 3 C -0.000060 0.000100 0.000002 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000005 0.000000 0.000000 0.000000 0.000000 6 C -0.000033 0.000004 0.000098 0.000000 0.000000 7 H -0.002723 0.000419 0.015350 -0.000006 0.000013 8 H -0.002560 0.015633 0.000418 0.000012 -0.000006 9 H 0.000000 -0.000003 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 -0.000004 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H -0.000004 0.000000 0.000000 0.000000 0.000000 15 C 0.004538 0.243884 -0.046974 0.373081 -0.041521 16 C 0.004487 -0.046938 0.244429 -0.041541 0.373069 17 C 0.370194 0.254402 0.254472 0.006301 0.006293 18 H -0.061550 -0.053468 -0.053487 -0.000007 -0.000003 19 H 0.573447 -0.031762 -0.032062 -0.000196 -0.000198 20 O -0.031762 8.167009 -0.042865 -0.034603 0.002572 21 O -0.032062 -0.042865 8.167163 0.002576 -0.034582 22 H -0.000196 -0.034603 0.002576 0.525254 0.000996 23 H -0.000198 0.002572 -0.034582 0.000996 0.525161 Mulliken charges: 1 1 C -0.139327 2 C -0.135888 3 C -0.126863 4 C -0.296850 5 C -0.296905 6 C -0.126841 7 H 0.142262 8 H 0.141754 9 H 0.123706 10 H 0.147447 11 H 0.137436 12 H 0.124092 13 H 0.137118 14 H 0.146452 15 C 0.061177 16 C 0.061320 17 C 0.192427 18 H 0.139123 19 H 0.171644 20 O -0.469736 21 O -0.469876 22 H 0.168127 23 H 0.168202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002935 2 C 0.005866 3 C -0.003157 4 C -0.012285 5 C -0.013017 6 C -0.002750 15 C 0.229304 16 C 0.229522 17 C 0.503194 20 O -0.469736 21 O -0.469876 APT charges: 1 1 C -0.023304 2 C -0.019401 3 C -0.019964 4 C 0.102944 5 C 0.102938 6 C -0.018434 7 H 0.033101 8 H 0.033803 9 H -0.005082 10 H -0.046262 11 H -0.034052 12 H -0.004879 13 H -0.034392 14 H -0.046878 15 C 0.244902 16 C 0.243462 17 C 0.751974 18 H -0.096523 19 H -0.013641 20 O -0.662339 21 O -0.661224 22 H 0.086738 23 H 0.086511 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009796 2 C 0.014403 3 C -0.025046 4 C 0.022291 5 C 0.022009 6 C -0.023313 15 C 0.331640 16 C 0.329972 17 C 0.641810 20 O -0.662339 21 O -0.661224 Electronic spatial extent (au): = 2664.0433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7477 Y= 0.0934 Z= -0.3479 Tot= 0.8300 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3746 YY= -65.0824 ZZ= -62.9594 XY= -0.9110 XZ= 3.3842 YZ= -1.2789 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4309 YY= -3.2769 ZZ= -1.1539 XY= -0.9110 XZ= 3.3842 YZ= -1.2789 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.2735 YYY= 4.0434 ZZZ= 3.6998 XYY= -1.9263 XXY= 3.4529 XXZ= -12.6234 XZZ= -22.6635 YZZ= -3.6963 YYZ= -4.2617 XYZ= 4.1806 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2763.2993 YYYY= -448.9476 ZZZZ= -210.0471 XXXY= -11.2662 XXXZ= 45.3156 YYYX= -13.6833 YYYZ= 0.7238 ZZZX= 1.7910 ZZZY= 1.9689 XXYY= -535.4947 XXZZ= -473.0315 YYZZ= -114.6371 XXYZ= -6.9553 YYXZ= 15.1823 ZZXY= 9.4160 N-N= 5.708396728382D+02 E-N=-2.306570659819D+03 KE= 4.958506703578D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.182547 29.026692 2 O -19.182504 29.026749 3 O -10.295048 15.888551 4 O -10.239185 15.873920 5 O -10.238284 15.887547 6 O -10.180660 15.883021 7 O -10.180355 15.886580 8 O -10.175899 15.879999 9 O -10.175407 15.879937 10 O -10.171253 15.878996 11 O -10.170810 15.884348 12 O -1.113981 2.288890 13 O -1.017854 2.787806 14 O -0.824637 1.416835 15 O -0.772693 1.769932 16 O -0.729269 1.482340 17 O -0.728508 1.568789 18 O -0.653844 1.932251 19 O -0.615944 1.764475 20 O -0.607045 1.424967 21 O -0.576769 1.398262 22 O -0.543004 1.338382 23 O -0.512105 1.245795 24 O -0.492187 0.984393 25 O -0.477332 1.199206 26 O -0.455662 1.638511 27 O -0.443760 1.736028 28 O -0.432467 1.024578 29 O -0.408456 1.375547 30 O -0.404006 1.213389 31 O -0.392852 2.024223 32 O -0.379491 1.206649 33 O -0.374824 2.353177 34 O -0.360261 1.089178 35 O -0.355847 1.377691 36 O -0.340144 2.343518 37 O -0.320960 1.435141 38 O -0.307304 1.336457 39 O -0.293438 1.034564 40 O -0.202678 1.942291 41 O -0.200056 1.195730 42 V -0.013001 1.259515 43 V 0.032334 1.645494 44 V 0.091054 1.211287 45 V 0.098350 1.167858 46 V 0.112155 1.786119 47 V 0.118756 1.156072 48 V 0.129292 1.128724 49 V 0.133893 1.699842 50 V 0.144952 0.938920 51 V 0.152416 1.212647 52 V 0.157197 1.005985 53 V 0.162245 1.349847 54 V 0.164506 1.302978 55 V 0.182007 1.251031 56 V 0.188334 1.949682 57 V 0.205426 1.815177 58 V 0.209439 1.410553 59 V 0.216753 1.209615 60 V 0.242142 1.465115 61 V 0.261285 1.645725 62 V 0.278476 1.469133 63 V 0.320202 1.769806 64 V 0.344063 1.449968 65 V 0.389606 2.330716 66 V 0.419222 1.992709 67 V 0.469733 1.682108 68 V 0.487424 1.627488 69 V 0.489416 1.819568 70 V 0.527875 2.097475 71 V 0.536482 2.051387 72 V 0.541062 2.558841 73 V 0.547773 2.035180 74 V 0.559475 1.778743 75 V 0.578805 2.007787 76 V 0.586977 1.960566 77 V 0.591539 2.120966 78 V 0.601309 2.429808 79 V 0.608578 2.306257 80 V 0.614461 2.061766 81 V 0.624913 2.192798 82 V 0.634581 2.040226 83 V 0.650900 2.434112 84 V 0.654569 2.236879 85 V 0.663392 2.179497 86 V 0.725776 2.177016 87 V 0.732148 2.222434 88 V 0.739153 2.227617 89 V 0.752878 2.419398 90 V 0.776210 2.441314 91 V 0.818771 2.598574 92 V 0.824642 2.783753 93 V 0.835619 2.660377 94 V 0.840422 2.683068 95 V 0.854785 2.677994 96 V 0.856817 2.745830 97 V 0.859751 2.686244 98 V 0.865386 2.439962 99 V 0.902597 2.585125 100 V 0.913591 2.737455 101 V 0.919959 2.528487 102 V 0.931809 2.673431 103 V 0.950995 2.580490 104 V 0.961867 2.574760 105 V 0.964273 2.615743 106 V 1.005585 2.317574 107 V 1.022732 2.763844 108 V 1.050710 2.649542 109 V 1.068796 2.470506 110 V 1.084668 2.361587 111 V 1.091502 2.194659 112 V 1.123167 2.765367 113 V 1.162765 2.591862 114 V 1.179271 2.908524 115 V 1.211489 2.791775 116 V 1.223848 2.570103 117 V 1.267252 2.409996 118 V 1.280964 3.048595 119 V 1.352151 2.445629 120 V 1.390727 2.456246 121 V 1.408305 2.545323 122 V 1.418114 2.485454 123 V 1.452317 2.764926 124 V 1.468710 2.743275 125 V 1.515892 2.641113 126 V 1.519270 2.844331 127 V 1.523748 2.721217 128 V 1.570881 2.700093 129 V 1.586700 2.739458 130 V 1.606316 2.740859 131 V 1.680670 2.809901 132 V 1.710928 2.750012 133 V 1.719132 2.914499 134 V 1.753280 2.978631 135 V 1.847978 3.257631 136 V 1.862567 3.141372 137 V 1.868446 3.121500 138 V 1.909048 3.196182 139 V 1.909695 3.539332 140 V 1.935484 3.633662 141 V 1.938591 3.446485 142 V 1.949512 3.340045 143 V 1.974601 3.891695 144 V 1.997171 3.541570 145 V 2.022475 3.473765 146 V 2.042325 3.327780 147 V 2.058623 3.463612 148 V 2.093457 3.548320 149 V 2.133438 3.543238 150 V 2.179928 3.905891 151 V 2.187818 3.492444 152 V 2.198040 3.602514 153 V 2.231365 3.573147 154 V 2.244839 3.490111 155 V 2.255329 3.552659 156 V 2.273778 3.605854 157 V 2.334481 3.650352 158 V 2.380355 3.663708 159 V 2.392803 3.772060 160 V 2.395148 3.745747 161 V 2.414359 3.730393 162 V 2.508770 3.767790 163 V 2.525952 3.908190 164 V 2.535100 4.095349 165 V 2.562281 3.994095 166 V 2.589244 4.238917 167 V 2.622655 4.124222 168 V 2.683985 4.309537 169 V 2.700989 4.254879 170 V 2.703702 4.470774 171 V 2.707963 4.519539 172 V 2.736665 4.780578 173 V 2.756070 4.484947 174 V 2.871064 4.631470 175 V 2.900933 4.692267 176 V 2.957473 4.817112 177 V 3.100560 4.771418 178 V 3.180485 4.897616 179 V 3.915334 10.602606 180 V 4.059736 11.094574 181 V 4.112783 10.147582 182 V 4.150545 10.317566 183 V 4.167764 10.205841 184 V 4.184531 10.270876 185 V 4.297100 10.166593 186 V 4.331898 10.001972 187 V 4.382007 10.222831 188 V 4.398230 10.243780 189 V 4.610506 10.319422 Total kinetic energy from orbitals= 4.958506703578D+02 Exact polarizability: 104.955 -1.319 102.470 6.900 1.030 70.171 Approx polarizability: 142.349 -1.634 172.398 9.484 6.850 101.089 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 --- -7.7947 -3.4210 0.0003 0.0005 0.0008 3.1289 Low frequencies --- 18.7619 27.7966 40.1200 Diagonal vibrational polarizability: 23.6716592 10.1950632 34.7716005 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 -- 18.7108 27.7415 40.1013 Red. masses -- 3.3206 4.0638 4.1120 Frc consts -- 0.0007 0.0018 0.0039 IR Inten -- 0.3523 0.0418 0.0115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.16 -0.06 0.13 0.00 -0.08 0.16 0.09 2 6 0.04 0.06 -0.13 0.04 0.11 0.15 0.06 0.18 -0.04 3 6 0.06 0.02 0.02 0.09 0.04 0.16 0.12 0.07 -0.13 4 6 0.06 -0.03 0.15 0.03 -0.02 0.02 0.05 -0.08 -0.09 5 6 -0.05 -0.04 0.11 -0.03 -0.07 -0.14 -0.08 -0.02 0.06 6 6 -0.04 0.02 -0.05 -0.10 0.05 -0.14 -0.15 0.06 0.14 7 1 0.01 0.11 -0.27 -0.10 0.21 0.01 -0.12 0.23 0.13 8 1 0.04 0.10 -0.22 0.08 0.15 0.24 0.11 0.27 -0.04 9 1 0.09 0.01 0.04 0.16 0.02 0.27 0.23 0.08 -0.22 10 1 0.19 -0.01 0.18 -0.02 0.09 0.01 0.02 -0.22 -0.10 11 1 -0.03 -0.06 0.20 -0.09 -0.08 -0.25 -0.14 -0.15 0.11 12 1 -0.07 0.02 -0.07 -0.17 0.06 -0.25 -0.25 0.05 0.23 13 1 0.03 -0.07 0.26 0.09 -0.12 0.04 0.11 -0.11 -0.17 14 1 -0.17 -0.07 0.13 0.03 -0.20 -0.15 -0.07 0.08 0.06 15 6 -0.15 -0.04 0.05 0.10 -0.09 -0.13 0.08 0.01 0.05 16 6 -0.17 -0.05 0.09 0.01 -0.13 0.03 0.00 0.04 -0.04 17 6 0.16 0.02 -0.04 -0.06 0.06 0.04 -0.02 -0.16 -0.02 18 1 0.28 0.02 0.10 -0.10 0.21 0.03 -0.04 -0.15 -0.04 19 1 0.25 0.05 -0.19 -0.09 0.05 0.09 -0.03 -0.26 -0.02 20 8 0.05 0.00 -0.06 0.06 0.01 -0.12 0.08 -0.12 0.07 21 8 0.01 -0.01 0.00 -0.08 -0.06 0.14 -0.06 -0.08 -0.08 22 1 -0.25 -0.07 0.09 0.18 -0.13 -0.25 0.15 0.07 0.11 23 1 -0.31 -0.08 0.16 0.01 -0.21 0.08 -0.03 0.12 -0.08 4 5 6 A A A Frequencies -- 50.0233 52.2316 79.2412 Red. masses -- 5.8221 5.5058 4.0154 Frc consts -- 0.0086 0.0088 0.0149 IR Inten -- 0.0830 0.3717 0.2778 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.01 0.13 0.06 -0.08 -0.01 -0.07 -0.01 0.20 2 6 0.18 0.01 0.11 -0.05 -0.08 -0.02 -0.06 -0.01 0.20 3 6 0.19 0.00 0.01 -0.09 0.00 0.00 -0.06 -0.01 0.06 4 6 0.16 -0.01 -0.08 -0.04 0.09 0.02 -0.09 0.00 -0.10 5 6 0.19 0.00 -0.06 0.05 0.09 0.03 -0.02 0.00 -0.08 6 6 0.16 0.00 0.05 0.11 0.00 0.01 -0.05 -0.01 0.07 7 1 0.13 0.02 0.19 0.10 -0.14 -0.03 -0.08 -0.02 0.27 8 1 0.19 0.02 0.16 -0.08 -0.14 -0.03 -0.04 -0.01 0.28 9 1 0.20 0.01 -0.01 -0.17 0.00 -0.01 -0.05 -0.01 0.06 10 1 0.08 -0.02 -0.10 -0.02 0.10 0.03 -0.23 -0.01 -0.13 11 1 0.15 -0.02 -0.13 0.10 0.15 0.05 -0.06 0.00 -0.18 12 1 0.14 0.00 0.06 0.19 0.00 0.02 -0.06 -0.01 0.07 13 1 0.20 -0.01 -0.15 -0.08 0.15 0.03 -0.02 0.00 -0.21 14 1 0.28 0.00 -0.07 0.04 0.11 0.03 0.12 0.01 -0.10 15 6 -0.24 0.00 0.01 0.17 0.07 -0.02 -0.08 0.00 0.01 16 6 -0.24 0.00 0.00 -0.19 0.06 0.04 -0.09 0.00 0.01 17 6 -0.14 -0.01 -0.05 -0.01 -0.05 -0.02 0.24 0.02 -0.11 18 1 -0.11 -0.03 -0.02 0.00 0.20 0.05 0.35 -0.01 0.01 19 1 -0.12 0.00 -0.08 -0.01 -0.28 -0.08 0.31 0.05 -0.26 20 8 -0.17 0.00 -0.03 0.30 -0.05 -0.07 0.12 0.02 -0.10 21 8 -0.17 0.00 -0.05 -0.31 -0.06 0.03 0.10 0.02 -0.10 22 1 -0.29 0.00 0.04 0.37 0.14 -0.03 -0.21 -0.02 0.07 23 1 -0.28 0.00 0.01 -0.39 0.12 0.09 -0.22 -0.02 0.07 7 8 9 A A A Frequencies -- 195.4007 215.8803 302.0943 Red. masses -- 1.7968 2.5390 2.2254 Frc consts -- 0.0404 0.0697 0.1197 IR Inten -- 0.3552 28.9735 0.7992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.09 0.00 0.00 0.01 0.03 0.02 -0.13 2 6 -0.02 0.02 -0.09 0.00 0.00 0.00 -0.01 0.02 -0.13 3 6 -0.02 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.18 4 6 0.03 0.05 0.13 0.00 0.00 0.00 -0.05 -0.01 -0.05 5 6 0.04 -0.05 -0.13 0.00 0.00 0.00 0.05 -0.01 -0.04 6 6 -0.03 -0.01 0.06 0.00 0.00 0.01 -0.01 0.00 0.18 7 1 -0.05 -0.03 0.23 0.01 -0.01 0.00 0.04 -0.01 -0.12 8 1 -0.02 0.04 -0.23 0.00 0.01 0.00 -0.03 -0.01 -0.13 9 1 -0.05 0.03 -0.18 0.00 0.00 0.00 0.02 -0.03 0.46 10 1 0.28 0.28 0.19 0.00 0.00 0.00 -0.34 -0.08 -0.10 11 1 -0.06 0.00 -0.42 0.00 0.00 -0.02 -0.05 0.00 -0.29 12 1 -0.07 -0.02 0.18 0.00 0.00 0.01 -0.07 -0.03 0.45 13 1 -0.09 0.00 0.41 0.00 0.00 0.00 0.08 -0.01 -0.29 14 1 0.30 -0.29 -0.17 0.02 -0.01 -0.01 0.34 -0.09 -0.07 15 6 0.00 0.00 0.00 0.07 0.01 -0.06 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.07 0.02 -0.06 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.19 0.00 -0.01 -0.01 0.00 0.00 18 1 0.00 0.00 -0.01 0.54 -0.11 0.38 -0.01 0.00 -0.01 19 1 0.00 -0.01 0.00 0.42 0.10 -0.41 -0.01 0.00 0.01 20 8 0.01 0.00 0.00 -0.17 0.01 0.06 0.00 0.00 0.00 21 8 0.00 0.00 -0.01 -0.17 -0.04 0.04 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.17 0.02 -0.11 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.17 0.03 -0.11 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 481.6542 509.2387 527.7449 Red. masses -- 2.7991 4.3586 2.2945 Frc consts -- 0.3826 0.6659 0.3765 IR Inten -- 3.8566 0.0537 0.2780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.11 -0.04 0.00 0.00 -0.02 -0.01 -0.02 0.18 2 6 0.11 -0.11 -0.03 0.00 0.00 0.02 0.01 0.03 -0.18 3 6 0.09 -0.05 0.06 -0.01 0.00 -0.02 0.03 0.00 0.15 4 6 0.14 0.13 -0.06 0.00 0.00 0.00 -0.01 -0.02 0.01 5 6 -0.13 0.14 -0.08 0.01 -0.01 0.00 -0.01 0.02 -0.01 6 6 -0.10 -0.04 0.05 0.00 0.00 0.02 0.04 0.00 -0.15 7 1 -0.18 -0.05 0.12 0.01 0.01 -0.08 -0.06 -0.08 0.50 8 1 0.16 -0.05 0.14 0.00 -0.01 0.07 -0.01 0.08 -0.51 9 1 -0.05 -0.08 0.33 0.00 0.00 -0.01 0.01 0.02 -0.02 10 1 0.31 0.33 -0.02 0.04 0.00 0.01 -0.31 -0.06 -0.05 11 1 -0.10 0.00 0.18 -0.01 -0.01 -0.04 0.12 0.05 0.23 12 1 0.02 -0.08 0.34 0.00 0.00 -0.01 0.01 -0.01 0.02 13 1 0.08 0.00 0.19 -0.02 0.01 0.03 0.14 -0.05 -0.22 14 1 -0.30 0.34 -0.05 0.05 -0.02 0.00 -0.31 0.07 0.02 15 6 0.00 0.00 0.00 0.29 0.03 -0.13 0.02 0.00 -0.01 16 6 -0.01 0.00 0.00 -0.29 -0.03 0.13 -0.02 0.00 0.01 17 6 0.00 0.00 0.00 0.00 -0.08 -0.02 0.00 -0.01 0.00 18 1 0.00 0.00 0.00 0.00 -0.14 -0.04 0.00 -0.01 0.00 19 1 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.17 0.02 0.06 -0.01 0.00 0.01 21 8 0.00 0.00 0.00 0.17 0.05 -0.04 0.01 0.00 0.00 22 1 0.01 0.00 0.00 0.52 0.05 -0.25 0.04 0.01 -0.01 23 1 -0.01 0.00 0.00 -0.52 -0.07 0.25 -0.04 0.00 0.02 13 14 15 A A A Frequencies -- 573.6777 687.3668 716.9248 Red. masses -- 5.4263 1.2805 2.1536 Frc consts -- 1.0522 0.3565 0.6522 IR Inten -- 0.0776 43.3512 25.0232 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.03 -0.02 -0.06 -0.04 0.01 0.00 0.00 0.00 2 6 0.21 0.03 0.04 0.05 -0.05 0.02 0.00 0.00 0.00 3 6 0.01 0.34 -0.01 0.04 -0.01 0.06 0.00 0.00 0.00 4 6 -0.19 0.07 0.02 0.02 0.04 0.02 0.00 0.00 0.00 5 6 -0.19 -0.06 -0.04 -0.02 0.04 0.01 0.00 0.00 0.00 6 6 0.00 -0.34 0.01 -0.04 0.00 0.05 0.00 0.00 0.00 7 1 0.07 0.21 0.05 -0.02 0.06 -0.40 0.00 -0.01 0.00 8 1 0.07 -0.21 -0.05 0.06 0.06 -0.39 0.00 0.00 0.01 9 1 -0.06 0.36 -0.20 -0.08 0.05 -0.47 0.00 0.00 0.01 10 1 -0.18 0.08 0.02 -0.20 0.00 -0.03 0.00 0.00 0.00 11 1 -0.02 0.20 -0.04 -0.13 0.02 -0.18 0.00 0.00 0.00 12 1 -0.08 -0.35 0.18 0.13 0.05 -0.46 0.00 0.00 0.01 13 1 -0.03 -0.20 0.03 0.14 0.01 -0.17 0.00 0.00 0.01 14 1 -0.18 -0.07 -0.04 0.21 -0.01 -0.01 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.07 18 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.07 0.04 -0.15 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.04 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.16 0.05 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.16 -0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.61 -0.16 0.22 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.61 0.05 0.27 16 17 18 A A A Frequencies -- 726.0284 766.7894 785.4995 Red. masses -- 1.9888 1.6458 1.2964 Frc consts -- 0.6177 0.5701 0.4713 IR Inten -- 34.1039 8.6168 0.5130 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 -0.06 -0.02 0.00 0.01 -0.02 2 6 0.00 0.00 0.00 0.08 -0.06 -0.01 0.00 0.00 0.02 3 6 0.00 0.00 0.00 0.03 0.05 -0.08 0.00 -0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.03 0.08 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.03 0.08 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 -0.02 0.05 -0.09 0.00 0.01 0.00 7 1 0.00 0.00 0.00 -0.14 -0.06 0.24 0.00 0.00 0.03 8 1 0.00 0.00 0.00 0.12 -0.06 0.24 0.00 0.01 -0.04 9 1 0.00 0.00 0.01 -0.07 0.02 0.19 0.00 0.00 -0.09 10 1 0.00 0.00 0.00 -0.21 -0.41 0.03 -0.01 0.01 0.00 11 1 0.00 0.00 0.00 -0.10 0.16 -0.30 0.01 0.00 0.01 12 1 0.00 0.00 0.00 0.04 0.02 0.22 -0.01 0.00 0.08 13 1 0.00 0.00 0.00 0.14 0.16 -0.29 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.19 -0.42 0.05 -0.02 0.01 0.00 15 6 -0.05 -0.02 0.10 0.00 0.00 0.00 0.10 0.00 -0.05 16 6 -0.05 -0.03 0.09 0.00 0.00 0.00 -0.10 -0.02 0.04 17 6 0.01 0.02 -0.09 0.00 0.00 0.00 0.00 0.02 0.00 18 1 -0.08 0.05 -0.21 0.00 0.00 0.00 0.00 0.02 0.00 19 1 -0.04 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.01 0.14 0.03 0.00 0.00 0.00 0.01 0.00 0.01 21 8 0.00 -0.14 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.01 22 1 0.54 -0.05 -0.37 -0.01 0.00 0.01 -0.60 -0.06 0.33 23 1 0.55 0.21 -0.30 0.01 0.01 -0.01 0.60 0.09 -0.32 19 20 21 A A A Frequencies -- 789.3066 859.0789 882.4093 Red. masses -- 1.4368 3.3109 7.8446 Frc consts -- 0.5274 1.4397 3.5988 IR Inten -- 1.1531 1.3577 16.0757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.11 -0.08 -0.02 -0.04 0.00 0.00 0.00 2 6 0.00 0.04 -0.11 -0.08 0.02 0.03 0.00 0.00 0.00 3 6 -0.01 0.05 -0.04 -0.10 0.13 0.03 0.00 0.00 0.00 4 6 0.01 0.01 -0.03 0.21 0.15 -0.05 0.00 0.00 0.00 5 6 0.00 -0.01 0.04 0.19 -0.16 0.07 0.00 0.00 0.00 6 6 -0.01 -0.05 0.03 -0.10 -0.13 -0.04 0.00 0.00 0.00 7 1 0.03 0.02 -0.22 -0.14 0.04 0.04 0.00 0.00 0.00 8 1 0.01 -0.02 0.23 -0.14 -0.04 -0.05 0.00 0.00 0.00 9 1 0.04 -0.02 0.64 -0.30 0.16 -0.09 0.00 0.00 0.00 10 1 0.10 -0.01 -0.01 -0.05 0.04 -0.10 0.00 0.00 0.00 11 1 -0.03 -0.01 -0.04 0.23 -0.29 0.31 0.00 0.00 0.00 12 1 0.10 0.01 -0.62 -0.31 -0.15 0.07 0.00 0.00 0.00 13 1 -0.03 0.01 0.03 0.27 0.28 -0.29 0.00 0.00 0.00 14 1 0.11 -0.01 0.02 -0.06 -0.04 0.09 0.00 0.00 0.00 15 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.07 0.35 -0.09 16 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.07 0.27 0.25 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 -0.06 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.02 19 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.26 0.07 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.10 -0.29 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.23 0.20 22 1 -0.10 -0.01 0.05 0.00 0.00 0.00 -0.26 0.35 0.00 23 1 0.10 0.01 -0.05 0.00 0.00 0.00 0.27 0.30 0.17 22 23 24 A A A Frequencies -- 938.7258 940.0673 970.4567 Red. masses -- 2.7205 2.8239 2.7755 Frc consts -- 1.4125 1.4704 1.5401 IR Inten -- 60.4607 21.5920 0.5848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.02 0.04 -0.03 0.01 0.12 0.20 0.07 2 6 0.04 0.03 -0.01 -0.04 -0.03 0.01 0.12 -0.20 -0.05 3 6 0.06 -0.11 -0.02 -0.06 0.12 0.02 -0.05 -0.09 -0.01 4 6 -0.12 0.04 0.02 0.11 -0.05 -0.02 -0.02 0.09 -0.04 5 6 0.12 0.04 0.03 -0.11 -0.04 -0.03 -0.03 -0.09 0.04 6 6 -0.06 -0.11 -0.02 0.06 0.11 0.03 -0.05 0.09 0.00 7 1 -0.14 0.18 0.07 0.12 -0.19 0.00 0.06 0.37 0.03 8 1 0.14 0.19 0.04 -0.13 -0.17 -0.07 0.05 -0.36 -0.09 9 1 0.19 -0.11 -0.01 -0.18 0.12 0.03 -0.43 -0.11 0.12 10 1 -0.09 0.14 0.02 0.11 -0.12 -0.02 -0.05 0.11 -0.04 11 1 0.27 0.26 0.06 -0.26 -0.27 -0.04 -0.11 -0.19 0.02 12 1 -0.18 -0.11 -0.06 0.19 0.12 0.00 -0.43 0.11 -0.11 13 1 -0.27 0.26 0.04 0.24 -0.28 -0.01 -0.10 0.20 -0.04 14 1 0.10 0.14 0.03 -0.10 -0.11 -0.03 -0.05 -0.12 0.04 15 6 0.02 0.01 0.03 0.03 0.01 0.02 0.00 0.00 0.00 16 6 -0.02 0.02 -0.02 -0.02 0.02 -0.02 0.00 0.00 0.00 17 6 0.00 0.20 0.05 0.00 0.21 0.05 0.00 0.00 0.00 18 1 0.00 0.08 0.02 0.00 0.08 0.02 0.00 0.00 0.00 19 1 0.00 0.35 0.09 0.00 0.37 0.09 0.00 0.00 0.00 20 8 -0.02 -0.12 -0.01 -0.02 -0.12 0.00 0.00 0.00 0.00 21 8 0.02 -0.11 -0.05 0.02 -0.11 -0.06 0.00 0.00 0.00 22 1 0.15 0.15 0.19 0.15 0.15 0.20 0.00 0.00 0.00 23 1 -0.14 0.22 -0.10 -0.14 0.23 -0.10 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 988.0026 1005.7782 1012.3318 Red. masses -- 1.5011 3.6090 1.3642 Frc consts -- 0.8633 2.1510 0.8237 IR Inten -- 3.8129 11.1789 1.8296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.08 -0.01 0.00 -0.02 -0.01 -0.02 0.08 2 6 0.06 -0.03 -0.08 0.02 -0.02 0.06 -0.01 0.02 -0.09 3 6 0.00 0.06 0.06 -0.01 0.03 -0.04 0.01 -0.02 0.06 4 6 -0.06 -0.03 -0.01 -0.01 -0.02 -0.01 0.00 0.02 0.00 5 6 0.06 -0.04 0.00 0.02 0.00 0.00 -0.02 -0.02 0.01 6 6 -0.01 0.06 0.07 0.00 0.01 0.01 0.02 0.01 -0.05 7 1 -0.12 -0.11 0.52 -0.05 0.00 0.12 0.11 0.04 -0.55 8 1 0.08 -0.13 0.50 -0.01 0.04 -0.43 0.04 -0.04 0.59 9 1 -0.05 0.11 -0.37 0.01 -0.01 0.28 -0.02 0.03 -0.37 10 1 0.00 0.11 0.01 0.04 0.00 0.00 -0.02 0.04 -0.01 11 1 0.06 -0.10 0.09 0.03 0.00 0.03 -0.04 -0.04 -0.01 12 1 0.06 0.11 -0.39 0.01 0.02 -0.07 -0.04 -0.03 0.34 13 1 -0.08 -0.09 0.09 -0.03 -0.04 0.04 -0.01 0.05 -0.01 14 1 0.00 0.10 0.01 0.00 0.04 0.00 -0.02 -0.06 0.00 15 6 0.00 0.00 0.01 0.10 -0.09 0.23 0.02 -0.02 0.05 16 6 -0.01 0.00 -0.01 -0.10 0.04 -0.25 -0.02 0.01 -0.04 17 6 0.00 -0.01 0.00 0.00 -0.10 -0.02 0.00 -0.01 -0.02 18 1 0.01 0.01 0.01 0.00 0.30 0.08 0.00 0.07 0.00 19 1 0.00 -0.01 0.00 0.00 0.09 0.03 0.00 0.03 -0.01 20 8 0.00 0.01 -0.01 -0.06 0.08 -0.13 -0.02 0.00 -0.03 21 8 0.00 0.00 0.01 0.06 0.00 0.15 0.01 0.00 0.03 22 1 0.00 0.00 0.01 0.16 0.03 0.40 0.04 0.01 0.10 23 1 0.00 0.00 -0.01 -0.16 0.23 -0.34 -0.03 0.05 -0.06 28 29 30 A A A Frequencies -- 1016.0057 1022.5522 1054.1807 Red. masses -- 2.4744 5.2400 1.9505 Frc consts -- 1.5049 3.2281 1.2771 IR Inten -- 3.2901 25.9358 1.7239 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.07 -0.05 -0.01 -0.01 0.02 0.01 0.02 0.00 2 6 -0.13 0.07 -0.03 0.01 0.00 -0.01 0.01 -0.02 0.00 3 6 0.00 -0.13 0.02 0.00 0.01 0.01 -0.01 -0.01 -0.10 4 6 0.13 0.07 0.03 -0.01 -0.01 0.00 0.01 0.00 0.18 5 6 -0.13 0.07 0.02 0.01 0.00 0.00 0.03 0.00 -0.18 6 6 -0.01 -0.13 0.03 0.00 0.01 -0.01 -0.02 0.02 0.09 7 1 0.06 -0.01 0.52 -0.01 0.05 -0.12 0.05 0.01 -0.19 8 1 -0.12 0.00 0.34 -0.01 -0.04 0.05 0.04 -0.01 0.20 9 1 0.00 -0.10 -0.24 0.00 0.01 -0.03 -0.02 -0.04 0.11 10 1 -0.08 -0.17 -0.02 0.02 0.01 0.00 -0.48 -0.11 0.07 11 1 -0.19 0.15 -0.21 0.01 0.00 0.00 0.26 0.01 0.30 12 1 0.03 -0.09 -0.34 0.00 0.00 0.08 -0.01 0.04 -0.11 13 1 0.21 0.13 -0.19 -0.01 -0.01 0.02 0.28 -0.02 -0.28 14 1 0.08 -0.16 -0.01 0.01 0.01 0.00 -0.47 0.12 -0.11 15 6 0.01 -0.01 0.02 -0.11 0.05 -0.17 0.00 0.00 0.00 16 6 -0.02 0.01 -0.04 -0.11 0.04 -0.18 0.00 0.00 0.00 17 6 0.00 -0.01 0.01 0.04 -0.11 0.44 0.00 0.00 0.00 18 1 0.01 0.04 0.03 0.09 -0.12 0.46 0.00 0.01 0.01 19 1 0.00 0.02 0.02 0.09 -0.09 0.36 0.00 0.00 0.00 20 8 -0.01 0.01 -0.01 0.07 0.17 0.00 0.00 0.00 0.00 21 8 0.01 -0.01 0.01 0.07 -0.15 -0.08 0.00 0.00 0.00 22 1 0.02 0.01 0.05 -0.12 -0.02 -0.31 0.00 0.00 0.00 23 1 -0.03 0.04 -0.05 -0.12 0.17 -0.27 0.00 0.01 -0.01 31 32 33 A A A Frequencies -- 1080.5844 1116.5496 1172.0762 Red. masses -- 1.6963 1.8883 1.5815 Frc consts -- 1.1670 1.3870 1.2801 IR Inten -- 4.9909 38.4443 14.8063 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.05 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.06 0.13 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.06 -0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.05 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.13 -0.32 0.07 0.00 0.00 -0.01 0.00 -0.01 0.00 8 1 0.14 0.32 -0.07 0.00 0.00 -0.01 0.00 0.01 0.00 9 1 0.18 -0.06 0.06 0.01 0.00 0.00 -0.01 0.00 0.00 10 1 -0.20 0.26 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.19 -0.38 0.08 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.19 0.05 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 -0.18 0.39 -0.10 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 -0.21 -0.26 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.06 0.09 -0.09 0.01 -0.03 0.00 16 6 0.00 0.00 0.00 -0.06 -0.03 -0.12 0.01 0.03 0.02 17 6 0.00 0.00 0.01 0.07 0.02 -0.08 0.19 -0.01 0.03 18 1 0.00 -0.01 0.01 -0.12 0.08 -0.29 -0.27 0.13 -0.50 19 1 0.00 0.00 0.01 -0.09 -0.06 0.23 -0.14 -0.17 0.67 20 8 0.00 0.00 0.00 0.02 0.02 0.10 -0.06 -0.02 -0.02 21 8 0.00 0.00 0.00 0.01 -0.06 0.08 -0.06 0.03 -0.01 22 1 0.00 0.00 -0.01 0.15 0.45 0.39 -0.09 -0.17 -0.15 23 1 0.00 0.00 0.00 0.14 -0.59 0.12 -0.08 0.22 -0.05 34 35 36 A A A Frequencies -- 1188.5310 1199.9413 1200.8375 Red. masses -- 1.0445 2.0289 1.1739 Frc consts -- 0.8693 1.7212 0.9973 IR Inten -- 2.7837 142.9409 16.6737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 3 6 -0.01 0.02 0.01 0.00 0.00 -0.02 0.00 0.00 -0.06 4 6 0.01 -0.02 0.02 0.00 0.00 0.02 0.01 -0.01 0.05 5 6 0.02 0.02 -0.02 0.00 0.00 0.02 -0.01 -0.01 0.05 6 6 -0.01 -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 7 1 -0.21 0.40 0.02 0.01 -0.03 0.01 0.02 -0.04 0.06 8 1 -0.22 -0.39 -0.03 -0.01 -0.02 0.01 -0.03 -0.05 0.06 9 1 0.41 0.02 -0.03 0.04 -0.01 0.03 0.11 -0.02 0.07 10 1 -0.04 -0.01 0.01 -0.12 0.16 -0.01 -0.36 0.47 -0.02 11 1 -0.17 -0.30 0.03 -0.07 -0.07 -0.02 -0.21 -0.24 -0.06 12 1 0.41 -0.03 0.06 -0.05 0.00 0.02 -0.10 -0.01 0.07 13 1 -0.16 0.31 -0.04 0.07 -0.08 -0.01 0.20 -0.23 -0.04 14 1 -0.04 0.00 -0.01 0.13 0.16 0.01 0.38 0.46 0.02 15 6 0.00 0.00 0.00 -0.04 0.00 -0.09 0.01 0.00 0.02 16 6 0.00 0.00 0.00 -0.04 0.04 -0.08 0.01 -0.01 0.02 17 6 0.00 0.00 0.00 -0.01 0.03 -0.11 0.00 -0.01 0.02 18 1 0.00 0.01 -0.01 0.03 0.01 -0.04 0.00 0.00 0.01 19 1 0.00 -0.01 0.00 -0.02 0.03 -0.10 0.00 0.00 0.02 20 8 0.00 0.00 0.00 0.05 -0.06 0.13 -0.01 0.01 -0.03 21 8 0.00 0.00 0.00 0.05 -0.01 0.14 -0.01 0.00 -0.03 22 1 0.00 -0.01 0.00 -0.23 -0.30 -0.50 0.05 0.06 0.10 23 1 0.00 0.01 0.00 -0.22 0.51 -0.30 0.04 -0.10 0.06 37 38 39 A A A Frequencies -- 1217.5507 1231.3208 1281.5453 Red. masses -- 1.1040 1.0891 1.2066 Frc consts -- 0.9643 0.9729 1.1676 IR Inten -- 0.6804 1.0419 2.1993 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 0.00 0.00 0.00 -0.03 0.02 0.00 2 6 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 3 6 0.04 0.03 0.01 0.00 0.00 0.00 0.03 -0.02 -0.02 4 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.06 -0.05 5 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 -0.06 0.04 6 6 -0.04 0.03 0.01 0.00 0.00 0.00 0.03 0.02 0.03 7 1 0.20 -0.37 -0.04 0.01 0.00 -0.01 -0.13 0.20 -0.01 8 1 -0.21 -0.36 -0.06 0.00 -0.01 0.01 -0.14 -0.20 0.00 9 1 0.55 0.04 -0.05 0.02 0.00 0.00 0.22 -0.03 0.00 10 1 0.04 -0.05 0.00 0.00 -0.01 0.00 -0.09 0.37 -0.06 11 1 0.04 0.11 -0.02 0.00 0.00 0.00 0.27 0.40 0.01 12 1 -0.54 0.05 -0.10 -0.01 0.00 0.00 0.22 0.02 0.02 13 1 -0.04 0.11 -0.02 0.00 0.01 0.00 0.26 -0.41 0.02 14 1 -0.04 -0.05 0.00 0.00 0.00 0.00 -0.11 -0.36 0.05 15 6 0.00 0.00 0.00 0.02 -0.01 0.03 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.01 -0.03 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 18 1 0.00 0.02 0.01 -0.01 -0.59 -0.15 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.01 0.74 0.19 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.03 0.02 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.03 0.01 0.01 0.00 0.00 0.00 22 1 0.00 0.01 0.01 -0.04 -0.10 -0.09 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.04 -0.14 0.04 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1316.3454 1372.0512 1378.9388 Red. masses -- 1.2819 1.2948 1.5664 Frc consts -- 1.3087 1.4361 1.7548 IR Inten -- 2.1547 0.4717 5.0944 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.01 0.00 2 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.02 0.01 0.00 3 6 0.00 0.00 0.00 -0.05 -0.01 0.00 -0.03 0.03 -0.01 4 6 0.00 0.00 0.00 -0.06 0.08 -0.01 0.05 -0.14 -0.02 5 6 0.00 0.00 0.00 0.06 0.08 0.00 0.05 0.14 0.03 6 6 0.00 0.00 0.00 0.04 -0.01 0.01 -0.03 -0.02 0.01 7 1 0.00 0.01 0.00 -0.15 0.29 0.02 0.07 -0.08 -0.02 8 1 0.00 0.00 0.00 0.16 0.29 0.03 0.06 0.08 0.02 9 1 0.01 0.00 0.00 0.31 -0.01 -0.02 -0.14 0.03 0.01 10 1 0.00 0.00 0.00 0.12 -0.20 0.02 -0.25 0.60 -0.06 11 1 0.00 0.00 0.00 -0.24 -0.41 0.03 -0.12 -0.09 -0.01 12 1 -0.01 0.00 0.00 -0.31 0.00 -0.06 -0.13 -0.02 -0.03 13 1 0.00 0.00 0.00 0.22 -0.41 0.05 -0.12 0.10 0.00 14 1 0.00 0.00 0.00 -0.13 -0.20 0.01 -0.27 -0.59 0.04 15 6 0.04 0.04 0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 0.08 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.46 0.12 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.11 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.20 -0.35 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.19 -0.53 0.23 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1420.3296 1458.3210 1462.4186 Red. masses -- 1.5660 1.6504 1.3459 Frc consts -- 1.8613 2.0679 1.6960 IR Inten -- 2.8423 3.0025 5.3115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.01 0.01 0.13 0.02 0.00 0.00 0.00 2 6 0.01 0.06 0.01 0.01 -0.13 -0.02 0.00 0.00 0.00 3 6 0.09 -0.04 -0.02 -0.10 0.04 0.02 0.00 0.00 0.00 4 6 -0.09 0.06 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.09 0.05 0.01 0.01 0.00 0.00 0.00 0.00 0.00 6 6 -0.09 -0.04 -0.02 -0.10 -0.04 -0.03 0.01 0.00 0.00 7 1 0.23 -0.40 -0.02 0.28 -0.37 -0.02 -0.02 0.03 0.00 8 1 -0.24 -0.40 -0.04 0.29 0.36 0.04 0.02 0.03 0.00 9 1 -0.32 -0.05 0.02 0.47 0.04 -0.04 0.02 0.00 0.00 10 1 0.11 -0.12 0.04 0.10 0.01 0.01 0.00 0.00 0.00 11 1 -0.15 -0.33 0.02 0.08 0.04 0.07 0.00 0.01 0.00 12 1 0.31 -0.06 0.05 0.47 -0.05 0.09 -0.02 0.00 0.00 13 1 0.14 -0.33 0.03 0.08 -0.04 -0.06 0.00 0.01 0.00 14 1 -0.11 -0.12 0.02 0.10 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 0.04 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.11 -0.03 18 1 0.00 0.05 0.01 0.00 0.00 0.00 0.01 0.69 0.18 19 1 0.00 0.05 0.01 0.00 0.00 0.00 0.01 0.60 0.16 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.05 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.04 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.06 0.13 0.14 23 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.19 -0.06 46 47 48 A A A Frequencies -- 1499.1791 1510.7616 1557.4104 Red. masses -- 1.0803 1.1071 1.1052 Frc consts -- 1.4306 1.4887 1.5795 IR Inten -- 1.6920 1.5343 6.4784 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.03 0.03 -0.05 -0.03 0.03 0.00 0.00 0.00 5 6 0.04 -0.03 0.03 -0.05 0.03 -0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.04 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 8 1 0.01 0.04 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.06 0.00 0.01 0.00 0.00 0.00 10 1 0.42 0.23 0.11 0.43 0.21 0.11 0.00 0.00 0.00 11 1 -0.14 0.10 -0.48 0.12 -0.10 0.47 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.06 0.01 -0.01 0.00 0.00 0.00 13 1 0.19 0.10 -0.46 0.17 0.10 -0.46 0.00 0.00 0.00 14 1 -0.42 0.25 0.07 0.43 -0.22 -0.07 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.09 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.47 -0.14 0.50 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.36 -0.15 0.59 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 49 50 51 A A A Frequencies -- 1657.7536 1700.2963 1723.8541 Red. masses -- 7.0061 5.7735 5.2485 Frc consts -- 11.3440 9.8341 9.1895 IR Inten -- 2.7152 28.2114 0.4767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 0.28 -0.01 0.00 0.00 0.00 0.26 -0.16 0.02 2 6 -0.25 -0.27 -0.02 0.00 0.00 0.00 -0.27 -0.16 -0.01 3 6 0.33 0.16 -0.01 0.00 0.00 0.00 0.28 0.11 -0.01 4 6 -0.03 -0.03 0.01 0.00 0.00 0.00 -0.04 -0.01 0.00 5 6 -0.03 0.03 -0.02 0.00 0.00 0.00 0.04 -0.01 0.00 6 6 0.32 -0.17 0.04 0.00 0.00 0.00 -0.28 0.12 -0.03 7 1 -0.04 -0.18 -0.04 0.00 0.01 0.00 -0.01 0.42 0.06 8 1 -0.04 0.18 0.04 0.00 -0.01 0.00 0.01 0.43 0.06 9 1 -0.24 0.19 0.06 0.00 0.00 0.00 -0.25 0.15 0.06 10 1 -0.10 0.03 -0.01 0.00 0.00 0.00 -0.07 -0.01 -0.02 11 1 -0.20 -0.19 -0.09 0.00 0.00 0.00 0.12 0.03 0.11 12 1 -0.24 -0.18 -0.08 0.00 0.00 0.00 0.25 0.15 0.08 13 1 -0.20 0.19 0.07 0.00 0.00 0.00 -0.13 0.03 0.10 14 1 -0.10 -0.02 0.01 0.00 0.00 0.00 0.07 -0.01 -0.01 15 6 0.00 0.00 0.00 0.04 0.43 0.17 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.03 -0.46 -0.06 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 18 1 0.01 0.00 0.01 0.02 -0.01 0.04 0.00 0.00 0.00 19 1 -0.01 0.00 0.02 -0.01 -0.02 0.08 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.02 -0.03 -0.03 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.26 0.08 -0.46 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.26 0.16 -0.43 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2977.2320 2979.1091 2988.5309 Red. masses -- 1.0749 1.0721 1.0700 Frc consts -- 5.6134 5.6060 5.6306 IR Inten -- 22.9698 122.3921 65.9169 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 -0.05 0.00 0.00 -0.01 0.02 0.01 -0.05 5 6 0.01 0.00 0.06 0.00 0.00 0.01 -0.02 0.01 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 -0.13 -0.01 0.65 -0.02 0.00 0.08 -0.13 -0.01 0.71 11 1 -0.05 0.03 0.04 0.00 0.00 0.00 0.13 -0.08 -0.08 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.13 -0.08 -0.09 14 1 -0.07 0.01 -0.73 -0.01 0.00 -0.08 0.06 -0.01 0.64 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.00 -0.01 -0.05 -0.01 0.05 0.00 0.00 0.00 18 1 -0.09 -0.02 0.07 0.75 0.15 -0.60 -0.01 0.00 0.00 19 1 0.02 0.00 0.01 -0.16 0.02 -0.06 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 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 55 56 57 A A A Frequencies -- 3073.4465 3073.9087 3146.9598 Red. masses -- 1.0921 1.0858 1.0979 Frc consts -- 6.0780 6.0450 6.4061 IR Inten -- 25.9705 46.9902 33.6199 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 0.03 0.04 -0.04 -0.03 -0.03 0.00 0.00 0.00 5 6 -0.04 0.03 0.03 -0.04 0.03 0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 9 1 0.00 0.04 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 10 1 0.04 0.01 -0.15 -0.02 -0.01 0.05 0.00 0.00 0.00 11 1 0.54 -0.35 -0.26 0.53 -0.35 -0.26 0.00 0.00 0.00 12 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 13 1 -0.51 -0.32 -0.30 0.54 0.35 0.32 0.00 0.00 0.00 14 1 -0.03 0.01 -0.16 -0.01 0.01 -0.04 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.01 -0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.02 -0.09 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.88 -0.12 0.43 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 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 -0.01 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 58 59 60 A A A Frequencies -- 3168.7026 3172.9721 3188.7304 Red. masses -- 1.0845 1.0863 1.0963 Frc consts -- 6.4160 6.4437 6.5677 IR Inten -- 7.8008 0.5801 44.5670 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.02 -0.01 -0.01 -0.05 -0.02 -0.01 2 6 -0.03 0.02 0.00 -0.02 0.01 0.00 0.04 -0.02 0.00 3 6 0.00 -0.04 0.00 0.00 -0.05 -0.01 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.05 0.00 0.00 0.05 0.01 0.00 -0.04 0.00 7 1 -0.41 -0.21 -0.09 0.28 0.15 0.06 0.48 0.24 0.11 8 1 0.38 -0.21 -0.05 0.30 -0.17 -0.04 -0.46 0.24 0.06 9 1 0.00 0.51 0.06 0.01 0.64 0.07 0.01 0.44 0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 0.02 0.01 0.03 -0.02 -0.01 -0.02 0.01 0.01 12 1 0.01 0.55 0.06 -0.01 -0.59 -0.06 0.00 0.47 0.05 13 1 0.03 0.01 0.01 0.03 0.02 0.02 0.02 0.01 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 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 -0.02 0.00 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 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 -- 3197.8394 3301.4388 3326.6841 Red. masses -- 1.0981 1.0886 1.1131 Frc consts -- 6.6163 6.9910 7.2577 IR Inten -- 4.7565 1.6671 1.3505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.52 0.27 0.12 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.56 -0.31 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.34 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.32 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.01 -0.01 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 -0.02 0.05 -0.03 0.02 -0.06 0.03 16 6 0.00 0.00 0.00 0.02 0.03 0.05 0.02 0.04 0.05 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 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 0.22 -0.58 0.33 -0.22 0.58 -0.32 23 1 0.00 0.00 0.00 -0.24 -0.34 -0.57 -0.23 -0.35 -0.56 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 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 -- 727.385093977.146034325.03970 X 1.00000 -0.00051 0.00197 Y 0.00054 0.99984 -0.01761 Z -0.00196 0.01762 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11908 0.02178 0.02003 Rotational constants (GHZ): 2.48114 0.45378 0.41728 Zero-point vibrational energy 505885.2 (Joules/Mol) 120.90946 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.92 39.91 57.70 71.97 75.15 (Kelvin) 114.01 281.14 310.60 434.65 692.99 732.68 759.31 825.39 988.97 1031.49 1044.59 1103.24 1130.16 1135.63 1236.02 1269.59 1350.62 1352.55 1396.27 1421.51 1447.09 1456.52 1461.80 1471.22 1516.73 1554.72 1606.46 1686.35 1710.03 1726.45 1727.74 1751.78 1771.59 1843.86 1893.93 1974.07 1983.98 2043.53 2098.20 2104.09 2156.98 2173.65 2240.76 2385.13 2446.34 2480.24 4283.57 4286.27 4299.82 4422.00 4422.66 4527.77 4559.05 4565.19 4587.87 4600.97 4750.03 4786.35 Zero-point correction= 0.192681 (Hartree/Particle) Thermal correction to Energy= 0.204221 Thermal correction to Enthalpy= 0.205165 Thermal correction to Gibbs Free Energy= 0.150696 Sum of electronic and zero-point Energies= -500.339992 Sum of electronic and thermal Energies= -500.328452 Sum of electronic and thermal Enthalpies= -500.327508 Sum of electronic and thermal Free Energies= -500.381978 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.151 39.901 114.641 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 30.904 Vibrational 126.373 33.939 42.769 Vibration 1 0.593 1.986 6.767 Vibration 2 0.593 1.984 5.985 Vibration 3 0.594 1.981 5.254 Vibration 4 0.595 1.978 4.816 Vibration 5 0.596 1.977 4.731 Vibration 6 0.600 1.963 3.910 Vibration 7 0.636 1.846 2.176 Vibration 8 0.645 1.817 1.993 Vibration 9 0.694 1.670 1.405 Vibration 10 0.838 1.291 0.706 Vibration 11 0.864 1.230 0.635 Vibration 12 0.883 1.189 0.592 Vibration 13 0.930 1.088 0.497 Q Log10(Q) Ln(Q) Total Bot 0.483976D-69 -69.315176 -159.604091 Total V=0 0.205100D+20 19.311966 44.467445 Vib (Bot) 0.518484D-83 -83.285265 -191.771409 Vib (Bot) 1 0.110714D+02 1.044203 2.404365 Vib (Bot) 2 0.746428D+01 0.872988 2.010130 Vib (Bot) 3 0.515947D+01 0.712605 1.640835 Vib (Bot) 4 0.413253D+01 0.616216 1.418889 Vib (Bot) 5 0.395694D+01 0.597359 1.375470 Vib (Bot) 6 0.259925D+01 0.414848 0.955223 Vib (Bot) 7 0.102222D+01 0.009544 0.021975 Vib (Bot) 8 0.917835D+00 -0.037235 -0.085737 Vib (Bot) 9 0.628784D+00 -0.201499 -0.463968 Vib (Bot) 10 0.346741D+00 -0.459995 -1.059178 Vib (Bot) 11 0.320087D+00 -0.494732 -1.139162 Vib (Bot) 12 0.303678D+00 -0.517586 -1.191786 Vib (Bot) 13 0.267303D+00 -0.572996 -1.319372 Vib (V=0) 0.219724D+06 5.341877 12.300127 Vib (V=0) 1 0.115827D+02 1.063809 2.449511 Vib (V=0) 2 0.798101D+01 0.902058 2.077065 Vib (V=0) 3 0.568364D+01 0.754627 1.737593 Vib (V=0) 4 0.466267D+01 0.668634 1.539587 Vib (V=0) 5 0.448840D+01 0.652092 1.501497 Vib (V=0) 6 0.314690D+01 0.497883 1.146419 Vib (V=0) 7 0.163795D+01 0.214301 0.493446 Vib (V=0) 8 0.154519D+01 0.188982 0.435147 Vib (V=0) 9 0.130335D+01 0.115061 0.264937 Vib (V=0) 10 0.110846D+01 0.044722 0.102976 Vib (V=0) 11 0.109368D+01 0.038890 0.089548 Vib (V=0) 12 0.108500D+01 0.035428 0.081576 Vib (V=0) 13 0.106697D+01 0.028151 0.064820 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.126622D+07 6.102509 14.051547 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020914 -0.000038040 -0.000014794 2 6 0.000029305 0.000040952 -0.000007767 3 6 -0.000010359 0.000007207 0.000000670 4 6 0.000007305 -0.000010465 0.000004896 5 6 0.000008270 0.000008604 -0.000003659 6 6 -0.000008055 -0.000009795 0.000002117 7 1 -0.000027467 0.000057033 0.000006797 8 1 -0.000010332 -0.000036078 -0.000019015 9 1 -0.000001194 -0.000000875 0.000003220 10 1 -0.000002131 -0.000005592 0.000002424 11 1 0.000000435 -0.000002171 0.000002446 12 1 0.000000727 -0.000000649 -0.000001217 13 1 0.000000632 0.000000257 -0.000001632 14 1 -0.000003090 0.000003318 -0.000001817 15 6 0.000004572 0.000007345 -0.000016070 16 6 0.000014181 0.000005653 0.000004708 17 6 0.000003707 0.000016477 -0.000014233 18 1 0.000000071 -0.000005267 -0.000005187 19 1 -0.000030399 -0.000012841 0.000042016 20 8 0.000000821 -0.000001966 0.000011813 21 8 0.000004620 -0.000026942 0.000007546 22 1 -0.000001151 0.000002478 -0.000001363 23 1 -0.000001383 0.000001358 -0.000001901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057033 RMS 0.000015339 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027448 RMS 0.000006603 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00012 0.00023 0.00049 0.00064 0.00093 Eigenvalues --- 0.00174 0.00251 0.00451 0.00655 0.00755 Eigenvalues --- 0.00979 0.01392 0.01532 0.01594 0.02010 Eigenvalues --- 0.02115 0.02677 0.02916 0.03408 0.03796 Eigenvalues --- 0.04058 0.04088 0.04527 0.05142 0.05231 Eigenvalues --- 0.06170 0.07512 0.08037 0.08765 0.09407 Eigenvalues --- 0.10045 0.10073 0.10350 0.11472 0.12114 Eigenvalues --- 0.13079 0.14656 0.17240 0.18013 0.20120 Eigenvalues --- 0.20403 0.22882 0.24342 0.26987 0.27115 Eigenvalues --- 0.28295 0.29150 0.30249 0.31800 0.31864 Eigenvalues --- 0.31888 0.32022 0.33600 0.33827 0.34721 Eigenvalues --- 0.35720 0.35726 0.38272 0.38601 0.39512 Eigenvalues --- 0.55891 0.56361 0.57393 Angle between quadratic step and forces= 66.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02132628 RMS(Int)= 0.00022445 Iteration 2 RMS(Cart)= 0.00033758 RMS(Int)= 0.00007308 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77497 0.00001 0.00000 -0.00004 -0.00010 2.77486 R2 2.53945 0.00000 0.00000 -0.00005 -0.00006 2.53938 R3 2.05571 0.00000 0.00000 -0.00003 -0.00004 2.05567 R4 2.53911 -0.00001 0.00000 -0.00005 -0.00007 2.53904 R5 2.05558 0.00000 0.00000 -0.00004 -0.00006 2.05551 R6 2.85813 0.00001 0.00000 0.00009 0.00010 2.85823 R7 2.05613 0.00000 0.00000 0.00001 0.00001 2.05614 R8 2.90941 -0.00001 0.00000 -0.00007 -0.00003 2.90938 R9 2.08584 0.00000 0.00000 0.00001 0.00001 2.08584 R10 2.07210 0.00000 0.00000 0.00001 0.00001 2.07211 R11 2.85792 0.00001 0.00000 0.00009 0.00010 2.85802 R12 2.07210 0.00000 0.00000 0.00001 0.00001 2.07211 R13 2.08602 0.00000 0.00000 -0.00001 -0.00001 2.08601 R14 2.05616 0.00000 0.00000 0.00001 0.00001 2.05617 R15 5.05146 0.00001 0.00000 0.03260 0.03268 5.08413 R16 5.03224 -0.00001 0.00000 -0.01817 -0.01821 5.01403 R17 5.20423 0.00002 0.00000 0.06124 0.06117 5.26540 R18 5.03472 0.00000 0.00000 -0.00073 -0.00068 5.03404 R19 2.51376 0.00000 0.00000 -0.00002 0.00002 2.51378 R20 2.62963 0.00000 0.00000 0.00010 0.00010 2.62973 R21 2.03787 0.00000 0.00000 -0.00001 -0.00001 2.03786 R22 2.62958 0.00000 0.00000 0.00014 0.00017 2.62976 R23 2.03788 0.00000 0.00000 -0.00001 -0.00001 2.03787 R24 2.08570 0.00000 0.00000 0.00001 0.00001 2.08571 R25 2.06197 0.00000 0.00000 0.00005 0.00008 2.06205 R26 2.69966 0.00000 0.00000 -0.00016 -0.00015 2.69950 R27 2.69934 0.00000 0.00000 -0.00004 -0.00010 2.69923 A1 2.10588 0.00000 0.00000 0.00003 0.00005 2.10592 A2 2.06705 -0.00002 0.00000 -0.00060 -0.00076 2.06630 A3 2.11000 0.00001 0.00000 0.00058 0.00071 2.11071 A4 2.10551 0.00000 0.00000 0.00011 0.00014 2.10565 A5 2.06609 -0.00002 0.00000 -0.00068 -0.00086 2.06524 A6 2.11144 0.00002 0.00000 0.00057 0.00071 2.11215 A7 2.10248 -0.00001 0.00000 -0.00020 -0.00024 2.10225 A8 2.10811 0.00000 0.00000 0.00014 0.00016 2.10826 A9 2.07046 0.00001 0.00000 0.00007 0.00009 2.07054 A10 1.95236 0.00000 0.00000 -0.00005 -0.00006 1.95230 A11 1.89354 0.00000 0.00000 0.00003 0.00003 1.89358 A12 1.93550 0.00000 0.00000 0.00005 0.00004 1.93555 A13 1.91095 0.00000 0.00000 -0.00008 -0.00008 1.91087 A14 1.91897 0.00000 0.00000 0.00003 0.00003 1.91900 A15 1.84937 0.00000 0.00000 0.00003 0.00003 1.84940 A16 1.95260 0.00000 0.00000 -0.00005 -0.00005 1.95255 A17 1.91912 0.00000 0.00000 0.00002 0.00002 1.91914 A18 1.91117 0.00000 0.00000 -0.00009 -0.00009 1.91108 A19 1.93536 0.00000 0.00000 0.00006 0.00005 1.93541 A20 1.89344 0.00000 0.00000 0.00000 0.00001 1.89345 A21 1.84898 0.00000 0.00000 0.00007 0.00007 1.84905 A22 2.10271 -0.00001 0.00000 -0.00018 -0.00021 2.10250 A23 2.10804 0.00000 0.00000 0.00014 0.00015 2.10819 A24 2.07042 0.00000 0.00000 0.00004 0.00006 2.07048 A25 1.80316 0.00002 0.00000 0.02459 0.02458 1.82774 A26 2.54830 0.00003 0.00000 0.01677 0.01656 2.56486 A27 0.79672 0.00000 0.00000 -0.00119 -0.00125 0.79546 A28 1.83890 0.00002 0.00000 0.01570 0.01565 1.85455 A29 2.55909 0.00002 0.00000 0.00217 0.00186 2.56095 A30 0.78361 0.00000 0.00000 -0.00533 -0.00536 0.77825 A31 1.92561 -0.00001 0.00000 -0.00002 -0.00007 1.92553 A32 2.31399 0.00000 0.00000 0.00002 0.00004 2.31403 A33 2.04228 0.00000 0.00000 -0.00001 0.00002 2.04231 A34 1.92551 0.00001 0.00000 0.00001 -0.00002 1.92549 A35 2.31408 0.00000 0.00000 0.00000 0.00001 2.31409 A36 2.04231 0.00000 0.00000 -0.00002 0.00000 2.04230 A37 1.94814 0.00000 0.00000 -0.00032 -0.00038 1.94776 A38 1.90691 0.00000 0.00000 -0.00001 0.00004 1.90695 A39 1.90717 0.00000 0.00000 -0.00019 -0.00019 1.90699 A40 1.91639 0.00000 0.00000 0.00020 0.00027 1.91665 A41 1.91556 0.00000 0.00000 0.00021 0.00022 1.91578 A42 1.86789 0.00000 0.00000 0.00012 0.00005 1.86795 A43 0.96150 -0.00001 0.00000 -0.01023 -0.01028 0.95122 A44 1.77462 -0.00001 0.00000 -0.01551 -0.01557 1.75905 A45 1.74649 -0.00001 0.00000 -0.01517 -0.01517 1.73132 A46 1.88398 -0.00001 0.00000 -0.01758 -0.01759 1.86639 A47 1.66106 0.00000 0.00000 0.01366 0.01362 1.67468 A48 1.80790 0.00000 0.00000 -0.00013 -0.00005 1.80785 A49 1.90812 -0.00001 0.00000 -0.01695 -0.01707 1.89105 A50 1.62146 0.00000 0.00000 0.00842 0.00841 1.62987 A51 1.80807 0.00000 0.00000 -0.00019 -0.00013 1.80795 D1 0.24311 0.00000 0.00000 0.00022 0.00025 0.24336 D2 -2.91690 0.00000 0.00000 -0.00002 0.00007 -2.91683 D3 -2.92259 0.00000 0.00000 0.00035 0.00041 -2.92218 D4 0.20059 0.00000 0.00000 0.00010 0.00022 0.20081 D5 0.03009 0.00000 0.00000 0.00005 0.00003 0.03012 D6 3.10272 0.00000 0.00000 -0.00001 -0.00001 3.10270 D7 -3.08680 0.00000 0.00000 -0.00006 -0.00011 -3.08691 D8 -0.01417 0.00000 0.00000 -0.00012 -0.00015 -0.01432 D9 -0.96020 0.00000 0.00000 0.00741 0.00740 -0.95280 D10 -0.59471 0.00000 0.00000 0.03597 0.03613 -0.55857 D11 2.15722 -0.00001 0.00000 0.00753 0.00755 2.16477 D12 2.52272 0.00000 0.00000 0.03609 0.03628 2.55900 D13 0.03495 0.00000 0.00000 -0.00010 -0.00011 0.03484 D14 3.10532 0.00000 0.00000 -0.00004 -0.00003 3.10528 D15 -3.08774 0.00000 0.00000 0.00017 0.00009 -3.08765 D16 -0.01738 0.00000 0.00000 0.00023 0.00017 -0.01721 D17 0.66976 0.00000 0.00000 -0.01705 -0.01716 0.65260 D18 0.26286 0.00000 0.00000 -0.04319 -0.04307 0.21980 D19 -2.49032 0.00000 0.00000 -0.01730 -0.01735 -2.50766 D20 -2.89721 -0.00001 0.00000 -0.04344 -0.04326 -2.94047 D21 -0.52828 0.00000 0.00000 -0.00026 -0.00027 -0.52854 D22 1.58148 0.00000 0.00000 -0.00038 -0.00037 1.58111 D23 -2.67748 0.00000 0.00000 -0.00030 -0.00029 -2.67777 D24 2.68303 0.00000 0.00000 -0.00033 -0.00035 2.68268 D25 -1.49040 0.00000 0.00000 -0.00044 -0.00046 -1.49085 D26 0.53383 0.00000 0.00000 -0.00036 -0.00037 0.53346 D27 0.73830 0.00000 0.00000 0.00054 0.00056 0.73885 D28 2.89691 0.00000 0.00000 0.00060 0.00060 2.89752 D29 -1.36150 0.00000 0.00000 0.00063 0.00064 -1.36086 D30 -1.36133 0.00000 0.00000 0.00060 0.00060 -1.36072 D31 0.79729 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0.00634 0.28103 D50 -0.76051 -0.00001 0.00000 0.01659 0.01658 -0.74393 D51 -2.45845 0.00000 0.00000 0.02614 0.02608 -2.43237 D52 2.06753 0.00000 0.00000 -0.00375 -0.00376 2.06377 D53 0.36958 0.00001 0.00000 0.00580 0.00575 0.37533 D54 -1.55673 0.00000 0.00000 0.03275 0.03284 -1.52390 D55 0.29496 0.00000 0.00000 0.03427 0.03424 0.32920 D56 -2.12796 -0.00001 0.00000 -0.00691 -0.00676 -2.13472 D57 -0.27626 0.00000 0.00000 -0.00538 -0.00536 -0.28162 D58 0.00014 0.00000 0.00000 -0.00003 -0.00004 0.00010 D59 -3.08380 0.00000 0.00000 0.00025 0.00027 -3.08353 D60 3.08357 0.00000 0.00000 -0.00016 -0.00018 3.08338 D61 -0.00037 0.00000 0.00000 0.00012 0.00013 -0.00025 D62 1.50850 0.00000 0.00000 0.00931 0.00926 1.51775 D63 -0.23895 0.00000 0.00000 -0.00025 -0.00025 -0.23920 D64 -1.58503 0.00000 0.00000 0.00942 0.00938 -1.57566 D65 2.95070 0.00000 0.00000 -0.00015 -0.00013 2.95057 D66 -1.47251 0.00000 0.00000 -0.00393 -0.00387 -1.47637 D67 0.23878 0.00000 0.00000 0.00028 0.00030 0.23908 D68 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EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 29 minutes 2.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 19 14:09:11 2018.