Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8528. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise2\exo_frozents_m in_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(modredundant,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/11=1,14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.66971 -0.66982 -1.02135 C -1.04466 -1.4113 0.14104 C -1.04484 1.41126 0.1411 C 0.66962 0.66992 -1.02124 H 0.90998 -1.12188 -2.00264 H 0.50443 1.12206 -2.01788 C -0.694 -0.77216 1.42418 H -1.54076 -1.15944 2.0165 H 0.22456 -1.16678 1.89436 C -0.69422 0.77204 1.42425 H -1.54129 1.15897 2.01644 H 0.22405 1.16689 1.89474 H -1.07048 2.518 0.12981 H -1.07028 -2.51807 0.12981 C -2.02116 0.67098 -0.65919 H -2.80128 1.30829 -1.04348 C -2.02106 -0.67105 -0.65926 H -2.80115 -1.30843 -1.04355 C 2.29477 0.00006 0.33662 H 3.34965 0.00013 0.02728 H 2.11901 0.00004 1.42167 O 1.80957 1.15782 -0.46886 O 1.50029 -1.15775 -0.0649 The following ModRedundant input section has been read: B 3 4 F B 1 2 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 Frozen ! ! R2 R(1,4) 1.3397 estimate D2E/DX2 ! ! R3 R(1,5) 1.1068 estimate D2E/DX2 ! ! R4 R(1,23) 1.3575 estimate D2E/DX2 ! ! R5 R(2,7) 1.4758 estimate D2E/DX2 ! ! R6 R(2,14) 1.1071 estimate D2E/DX2 ! ! R7 R(2,17) 1.4635 estimate D2E/DX2 ! ! R8 R(3,4) 2.2 Frozen ! ! R9 R(3,10) 1.4758 estimate D2E/DX2 ! ! R10 R(3,13) 1.1071 estimate D2E/DX2 ! ! R11 R(3,15) 1.4634 estimate D2E/DX2 ! ! R12 R(4,6) 1.1068 estimate D2E/DX2 ! ! R13 R(4,22) 1.3574 estimate D2E/DX2 ! ! R14 R(7,8) 1.1036 estimate D2E/DX2 ! ! R15 R(7,9) 1.1048 estimate D2E/DX2 ! ! R16 R(7,10) 1.5442 estimate D2E/DX2 ! ! R17 R(10,11) 1.1036 estimate D2E/DX2 ! ! R18 R(10,12) 1.1048 estimate D2E/DX2 ! ! R19 R(15,16) 1.0782 estimate D2E/DX2 ! ! R20 R(15,17) 1.342 estimate D2E/DX2 ! ! R21 R(17,18) 1.0782 estimate D2E/DX2 ! ! R22 R(19,20) 1.0993 estimate D2E/DX2 ! ! R23 R(19,21) 1.0992 estimate D2E/DX2 ! ! R24 R(19,22) 1.4915 estimate D2E/DX2 ! ! R25 R(19,23) 1.4605 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.6909 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.9963 estimate D2E/DX2 ! ! A3 A(2,1,23) 89.0479 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.1122 estimate D2E/DX2 ! ! A5 A(4,1,23) 111.0649 estimate D2E/DX2 ! ! A6 A(5,1,23) 110.1842 estimate D2E/DX2 ! ! A7 A(1,2,7) 97.369 estimate D2E/DX2 ! ! A8 A(1,2,14) 110.4633 estimate D2E/DX2 ! ! A9 A(1,2,17) 93.4682 estimate D2E/DX2 ! ! A10 A(7,2,14) 116.5683 estimate D2E/DX2 ! ! A11 A(7,2,17) 114.5149 estimate D2E/DX2 ! ! A12 A(14,2,17) 118.9905 estimate D2E/DX2 ! ! A13 A(4,3,10) 97.3693 estimate D2E/DX2 ! ! A14 A(4,3,13) 110.458 estimate D2E/DX2 ! ! A15 A(4,3,15) 93.4699 estimate D2E/DX2 ! ! A16 A(10,3,13) 116.5747 estimate D2E/DX2 ! ! A17 A(10,3,15) 114.5111 estimate D2E/DX2 ! ! A18 A(13,3,15) 118.9897 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.6981 estimate D2E/DX2 ! ! A20 A(1,4,6) 114.1072 estimate D2E/DX2 ! ! A21 A(1,4,22) 111.0635 estimate D2E/DX2 ! ! A22 A(3,4,6) 102.8138 estimate D2E/DX2 ! ! A23 A(3,4,22) 108.5619 estimate D2E/DX2 ! ! A24 A(6,4,22) 110.1778 estimate D2E/DX2 ! ! A25 A(2,7,8) 97.6067 estimate D2E/DX2 ! ! A26 A(2,7,9) 114.3869 estimate D2E/DX2 ! ! A27 A(2,7,10) 115.6639 estimate D2E/DX2 ! ! A28 A(8,7,9) 106.5102 estimate D2E/DX2 ! ! A29 A(8,7,10) 110.5362 estimate D2E/DX2 ! ! A30 A(9,7,10) 110.9342 estimate D2E/DX2 ! ! A31 A(3,10,7) 115.6661 estimate D2E/DX2 ! ! A32 A(3,10,11) 97.6043 estimate D2E/DX2 ! ! A33 A(3,10,12) 114.3903 estimate D2E/DX2 ! ! A34 A(7,10,11) 110.5328 estimate D2E/DX2 ! ! A35 A(7,10,12) 110.9351 estimate D2E/DX2 ! ! A36 A(11,10,12) 106.5083 estimate D2E/DX2 ! ! A37 A(3,15,16) 112.2483 estimate D2E/DX2 ! ! A38 A(3,15,17) 120.386 estimate D2E/DX2 ! ! A39 A(16,15,17) 126.2383 estimate D2E/DX2 ! ! A40 A(2,17,15) 120.3866 estimate D2E/DX2 ! ! A41 A(2,17,18) 112.2475 estimate D2E/DX2 ! ! A42 A(15,17,18) 126.237 estimate D2E/DX2 ! ! A43 A(20,19,21) 115.5445 estimate D2E/DX2 ! ! A44 A(20,19,22) 99.2155 estimate D2E/DX2 ! ! A45 A(20,19,23) 116.4037 estimate D2E/DX2 ! ! A46 A(21,19,22) 118.7566 estimate D2E/DX2 ! ! A47 A(21,19,23) 100.6256 estimate D2E/DX2 ! ! A48 A(22,19,23) 106.8546 estimate D2E/DX2 ! ! A49 A(4,22,19) 102.3534 estimate D2E/DX2 ! ! A50 A(1,23,19) 103.9808 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.3257 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 178.6942 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 55.951 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 165.6352 estimate D2E/DX2 ! ! D5 D(5,1,2,14) 43.6551 estimate D2E/DX2 ! ! D6 D(5,1,2,17) -79.088 estimate D2E/DX2 ! ! D7 D(23,1,2,7) 52.7513 estimate D2E/DX2 ! ! D8 D(23,1,2,14) -69.2288 estimate D2E/DX2 ! ! D9 D(23,1,2,17) 168.0281 estimate D2E/DX2 ! ! D10 D(2,1,4,3) -0.0037 estimate D2E/DX2 ! ! D11 D(2,1,4,6) -114.7297 estimate D2E/DX2 ! ! D12 D(2,1,4,22) 120.0102 estimate D2E/DX2 ! ! D13 D(5,1,4,3) 137.8923 estimate D2E/DX2 ! ! D14 D(5,1,4,6) 23.1663 estimate D2E/DX2 ! ! D15 D(5,1,4,22) -102.0938 estimate D2E/DX2 ! ! D16 D(23,1,4,3) -96.8339 estimate D2E/DX2 ! ! D17 D(23,1,4,6) 148.4401 estimate D2E/DX2 ! ! D18 D(23,1,4,22) 23.18 estimate D2E/DX2 ! ! D19 D(2,1,23,19) -124.5222 estimate D2E/DX2 ! ! D20 D(4,1,23,19) -13.7457 estimate D2E/DX2 ! ! D21 D(5,1,23,19) 113.7005 estimate D2E/DX2 ! ! D22 D(1,2,7,8) -178.8601 estimate D2E/DX2 ! ! D23 D(1,2,7,9) -66.8149 estimate D2E/DX2 ! ! D24 D(1,2,7,10) 63.958 estimate D2E/DX2 ! ! D25 D(14,2,7,8) -61.5497 estimate D2E/DX2 ! ! D26 D(14,2,7,9) 50.4956 estimate D2E/DX2 ! ! D27 D(14,2,7,10) -178.7315 estimate D2E/DX2 ! ! D28 D(17,2,7,8) 83.9001 estimate D2E/DX2 ! ! D29 D(17,2,7,9) -164.0546 estimate D2E/DX2 ! ! D30 D(17,2,7,10) -33.2817 estimate D2E/DX2 ! ! D31 D(1,2,17,15) -64.7311 estimate D2E/DX2 ! ! D32 D(1,2,17,18) 126.6779 estimate D2E/DX2 ! ! D33 D(7,2,17,15) 34.9907 estimate D2E/DX2 ! ! D34 D(7,2,17,18) -133.6002 estimate D2E/DX2 ! ! D35 D(14,2,17,15) 179.547 estimate D2E/DX2 ! ! D36 D(14,2,17,18) 10.9561 estimate D2E/DX2 ! ! D37 D(10,3,4,1) 59.3276 estimate D2E/DX2 ! ! D38 D(10,3,4,6) -178.9137 estimate D2E/DX2 ! ! D39 D(10,3,4,22) -62.2 estimate D2E/DX2 ! ! D40 D(13,3,4,1) -178.687 estimate D2E/DX2 ! ! D41 D(13,3,4,6) -56.9283 estimate D2E/DX2 ! ! D42 D(13,3,4,22) 59.7854 estimate D2E/DX2 ! ! D43 D(15,3,4,1) -55.9456 estimate D2E/DX2 ! ! D44 D(15,3,4,6) 65.8131 estimate D2E/DX2 ! ! D45 D(15,3,4,22) -177.4732 estimate D2E/DX2 ! ! D46 D(4,3,10,7) -63.9425 estimate D2E/DX2 ! ! D47 D(4,3,10,11) 178.8803 estimate D2E/DX2 ! ! D48 D(4,3,10,12) 66.8374 estimate D2E/DX2 ! ! D49 D(13,3,10,7) 178.7506 estimate D2E/DX2 ! ! D50 D(13,3,10,11) 61.5733 estimate D2E/DX2 ! ! D51 D(13,3,10,12) -50.4695 estimate D2E/DX2 ! ! D52 D(15,3,10,7) 33.2985 estimate D2E/DX2 ! ! D53 D(15,3,10,11) -83.8788 estimate D2E/DX2 ! ! D54 D(15,3,10,12) 164.0784 estimate D2E/DX2 ! ! D55 D(4,3,15,16) -126.6779 estimate D2E/DX2 ! ! D56 D(4,3,15,17) 64.7228 estimate D2E/DX2 ! ! D57 D(10,3,15,16) 133.5997 estimate D2E/DX2 ! ! D58 D(10,3,15,17) -34.9996 estimate D2E/DX2 ! ! D59 D(13,3,15,16) -10.9616 estimate D2E/DX2 ! ! D60 D(13,3,15,17) -179.5609 estimate D2E/DX2 ! ! D61 D(1,4,22,19) -20.6337 estimate D2E/DX2 ! ! D62 D(3,4,22,19) 100.0533 estimate D2E/DX2 ! ! D63 D(6,4,22,19) -148.0674 estimate D2E/DX2 ! ! D64 D(2,7,10,3) -0.01 estimate D2E/DX2 ! ! D65 D(2,7,10,11) 109.6693 estimate D2E/DX2 ! ! D66 D(2,7,10,12) -132.4156 estimate D2E/DX2 ! ! D67 D(8,7,10,3) -109.6933 estimate D2E/DX2 ! ! D68 D(8,7,10,11) -0.0139 estimate D2E/DX2 ! ! D69 D(8,7,10,12) 117.9011 estimate D2E/DX2 ! ! D70 D(9,7,10,3) 132.3877 estimate D2E/DX2 ! ! D71 D(9,7,10,11) -117.933 estimate D2E/DX2 ! ! D72 D(9,7,10,12) -0.0179 estimate D2E/DX2 ! ! D73 D(3,15,17,2) 0.0037 estimate D2E/DX2 ! ! D74 D(3,15,17,18) 166.8836 estimate D2E/DX2 ! ! D75 D(16,15,17,2) -166.8858 estimate D2E/DX2 ! ! D76 D(16,15,17,18) -0.0059 estimate D2E/DX2 ! ! D77 D(20,19,22,4) 132.9582 estimate D2E/DX2 ! ! D78 D(21,19,22,4) -101.0734 estimate D2E/DX2 ! ! D79 D(23,19,22,4) 11.6339 estimate D2E/DX2 ! ! D80 D(20,19,23,1) -108.8916 estimate D2E/DX2 ! ! D81 D(21,19,23,1) 125.4482 estimate D2E/DX2 ! ! D82 D(22,19,23,1) 0.8171 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.669710 -0.669815 -1.021347 2 6 0 -1.044660 -1.411303 0.141035 3 6 0 -1.044845 1.411257 0.141101 4 6 0 0.669621 0.669924 -1.021239 5 1 0 0.909982 -1.121877 -2.002637 6 1 0 0.504430 1.122061 -2.017877 7 6 0 -0.693996 -0.772162 1.424180 8 1 0 -1.540756 -1.159436 2.016499 9 1 0 0.224559 -1.166783 1.894357 10 6 0 -0.694220 0.772039 1.424250 11 1 0 -1.541292 1.158969 2.016437 12 1 0 0.224046 1.166891 1.894736 13 1 0 -1.070485 2.518003 0.129807 14 1 0 -1.070280 -2.518068 0.129807 15 6 0 -2.021160 0.670983 -0.659190 16 1 0 -2.801279 1.308294 -1.043476 17 6 0 -2.021060 -0.671053 -0.659261 18 1 0 -2.801149 -1.308429 -1.043547 19 6 0 2.294767 0.000063 0.336618 20 1 0 3.349654 0.000129 0.027278 21 1 0 2.119007 0.000041 1.421674 22 8 0 1.809572 1.157825 -0.468856 23 8 0 1.500293 -1.157749 -0.064901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.936298 2.822559 0.000000 4 C 1.339740 2.936179 2.200000 0.000000 5 H 1.106807 2.915429 3.851458 2.057054 0.000000 6 H 2.056990 3.671309 2.673027 1.106798 2.280343 7 C 2.801923 1.475780 2.556698 3.149466 3.799753 8 H 3.788720 1.956250 3.220483 4.178537 4.707545 9 H 2.991064 2.178266 3.366242 3.474518 3.957068 10 C 3.149634 2.556644 1.475808 2.801947 4.231305 11 H 4.178650 3.220260 1.956271 3.788770 5.231057 12 H 3.475003 3.366328 2.178310 2.991391 4.571486 13 H 3.809937 3.929406 1.107101 2.787161 4.660289 14 H 2.787249 1.107118 3.929423 3.809915 3.227709 15 C 3.028148 2.435123 1.463442 2.715029 3.689281 16 H 3.995143 3.447460 2.121057 3.529186 4.538632 17 C 2.715023 1.463489 2.435075 3.028038 3.255597 18 H 3.529190 2.121101 3.447417 3.995075 3.837597 19 C 2.221175 3.630699 3.630799 2.221168 2.940832 20 H 2.954749 4.616825 4.616910 2.954757 3.366222 21 H 2.918479 3.693334 3.693421 2.918439 3.800835 22 O 2.223691 3.888319 2.929841 1.357447 2.891157 23 O 1.357475 2.565831 3.622148 2.223733 2.025976 6 7 8 9 10 6 H 0.000000 7 C 4.107561 0.000000 8 H 5.065985 1.103551 0.000000 9 H 4.541223 1.104778 1.769551 0.000000 10 C 3.661627 1.544201 2.190429 2.196403 0.000000 11 H 4.523498 2.190421 2.318405 2.922714 1.103599 12 H 3.922903 2.196395 2.922525 2.333674 1.104752 13 H 3.006918 3.555605 4.159846 4.285840 2.205799 14 H 4.510298 2.205715 2.372095 2.572200 3.555532 15 C 2.903120 2.860850 3.277275 3.865390 2.472186 16 H 3.451355 3.854642 4.128203 4.890047 3.288911 17 C 3.382188 2.472256 2.762047 3.436498 2.860776 18 H 4.217043 3.288974 3.312804 4.219746 3.854545 19 C 3.163515 3.272893 4.344845 2.841451 3.273062 20 H 3.679224 4.347284 5.405340 3.822811 4.347447 21 H 3.961855 2.917069 3.884851 2.274608 2.917230 22 O 2.025868 3.684601 4.771937 3.674349 3.162539 23 O 3.162814 2.679728 3.685133 2.338006 3.279869 11 12 13 14 15 11 H 0.000000 12 H 1.769546 0.000000 13 H 2.372342 2.572215 0.000000 14 H 4.159546 4.285927 5.036070 0.000000 15 C 2.761772 3.436483 2.222112 3.420049 0.000000 16 H 3.312542 4.219677 2.415706 4.360504 1.078159 17 C 3.276968 3.865416 3.419985 2.222178 1.342036 18 H 4.127807 4.890043 4.360452 2.415759 2.161986 19 C 4.345136 2.842025 4.208053 4.208003 4.479843 20 H 5.405647 3.823370 5.088008 5.087990 5.455907 21 H 3.885183 2.275127 4.264025 4.263959 4.682002 22 O 4.171927 2.846145 3.240866 4.707879 3.866232 23 O 4.353204 3.297413 4.489762 2.914829 4.012241 16 17 18 19 20 16 H 0.000000 17 C 2.161985 0.000000 18 H 2.616723 1.078176 0.000000 19 C 5.439284 4.479792 5.439243 0.000000 20 H 6.379011 5.455858 6.378979 1.099308 0.000000 21 H 5.656651 4.681967 5.656619 1.099199 1.859794 22 O 4.648954 4.249093 5.260364 1.491514 1.989538 23 O 5.053959 3.604174 4.413939 1.460457 2.183875 21 22 23 21 H 0.000000 22 O 2.238374 0.000000 23 O 1.983227 2.370804 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 0.727299 -0.464518 -1.093502 2 6 0 -1.084866 -1.365669 -0.230955 3 6 0 -1.011127 1.389715 0.376715 4 6 0 0.762293 0.843320 -0.804994 5 1 0 1.025419 -0.706694 -2.131528 6 1 0 0.680917 1.503703 -1.689457 7 6 0 -0.810528 -1.029355 1.179562 8 1 0 -1.707447 -1.498865 1.618792 9 1 0 0.061283 -1.552340 1.611961 10 6 0 -0.770311 0.478092 1.512039 11 1 0 -1.647253 0.764404 2.117785 12 1 0 0.121867 0.725739 2.114673 13 1 0 -1.006894 2.473579 0.602309 14 1 0 -1.138594 -2.442655 -0.481803 15 6 0 -1.946574 0.877478 -0.625389 16 1 0 -2.680157 1.613415 -0.912928 17 6 0 -1.981620 -0.432610 -0.914355 18 1 0 -2.748559 -0.941027 -1.476297 19 6 0 2.267747 -0.166336 0.478669 20 1 0 3.341745 -0.143608 0.245239 21 1 0 2.014667 -0.390227 1.524643 22 8 0 1.872071 1.155280 -0.088240 23 8 0 1.474070 -1.178545 -0.213026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8955459 1.1128765 1.0282455 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6606595687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.815523339691E-01 A.U. after 19 cycles NFock= 18 Conv=0.31D-08 -V/T= 1.0022 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.19579 -1.08710 -1.07406 -0.97369 -0.94671 Alpha occ. eigenvalues -- -0.94416 -0.87985 -0.78918 -0.77636 -0.76069 Alpha occ. eigenvalues -- -0.66186 -0.63090 -0.62511 -0.59408 -0.56760 Alpha occ. eigenvalues -- -0.56018 -0.54423 -0.52706 -0.50353 -0.49810 Alpha occ. eigenvalues -- -0.49645 -0.48228 -0.47599 -0.44725 -0.43353 Alpha occ. eigenvalues -- -0.41875 -0.41155 -0.38400 -0.30436 -0.28911 Alpha virt. eigenvalues -- 0.00282 0.01284 0.06936 0.08034 0.08684 Alpha virt. eigenvalues -- 0.12827 0.14841 0.15272 0.16961 0.17257 Alpha virt. eigenvalues -- 0.17802 0.18434 0.18880 0.19006 0.19542 Alpha virt. eigenvalues -- 0.20010 0.20385 0.20750 0.21447 0.21666 Alpha virt. eigenvalues -- 0.22167 0.23041 0.23440 0.23455 0.23935 Alpha virt. eigenvalues -- 0.24071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.078281 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.960825 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140648 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.971340 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.836628 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839578 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.279023 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861733 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845293 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.245522 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866909 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861689 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.864513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.872091 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.137766 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862710 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.246100 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853584 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.832261 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.872737 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.869892 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.383737 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.417139 Mulliken charges: 1 1 C -0.078281 2 C 0.039175 3 C -0.140648 4 C 0.028660 5 H 0.163372 6 H 0.160422 7 C -0.279023 8 H 0.138267 9 H 0.154707 10 C -0.245522 11 H 0.133091 12 H 0.138311 13 H 0.135487 14 H 0.127909 15 C -0.137766 16 H 0.137290 17 C -0.246100 18 H 0.146416 19 C 0.167739 20 H 0.127263 21 H 0.130108 22 O -0.383737 23 O -0.417139 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085091 2 C 0.167084 3 C -0.005161 4 C 0.189082 7 C 0.013950 10 C 0.025880 15 C -0.000476 17 C -0.099684 19 C 0.425110 22 O -0.383737 23 O -0.417139 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7178 Y= -0.3322 Z= 0.9336 Tot= 1.2236 N-N= 3.836606595687D+02 E-N=-6.910148119875D+02 KE=-3.757638594138D+01 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 -0.044789339 -0.119126465 -0.013562179 2 6 0.002953169 0.024867637 -0.057717616 3 6 0.012724686 -0.024186003 -0.057366274 4 6 -0.052748403 0.117033834 -0.038686384 5 1 -0.021536011 -0.015901295 0.005259433 6 1 -0.009003084 0.016730258 0.010677066 7 6 -0.000119336 0.004096826 0.013994013 8 1 -0.003791243 0.003234171 0.019626531 9 1 0.001922505 -0.000098312 -0.003382718 10 6 0.000340632 -0.002607341 0.014966036 11 1 -0.003250515 -0.004001586 0.020474691 12 1 0.001049104 -0.000410795 -0.003620364 13 1 0.007140063 -0.013114765 -0.005694497 14 1 0.008586425 0.011810830 -0.006749304 15 6 0.010902444 0.052588058 0.029047065 16 1 -0.002042996 -0.002956442 -0.015885386 17 6 0.008973228 -0.051849235 0.025678731 18 1 -0.001789343 0.003110221 -0.015516138 19 6 0.019660202 0.007361787 0.008533968 20 1 -0.000741142 -0.011187572 0.001329387 21 1 0.000060451 0.014755768 -0.002289519 22 8 0.018061618 -0.003318475 0.047813623 23 8 0.047436886 -0.006831105 0.023069835 ------------------------------------------------------------------- Cartesian Forces: Max 0.119126465 RMS 0.029342403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097800511 RMS 0.013990840 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 --- 0.00723 0.01142 0.01323 0.01782 0.02097 Eigenvalues --- 0.02203 0.02301 0.03144 0.03391 0.03729 Eigenvalues --- 0.03828 0.04598 0.04954 0.04967 0.05126 Eigenvalues --- 0.05720 0.06032 0.06134 0.06453 0.07448 Eigenvalues --- 0.07651 0.08206 0.08878 0.09227 0.09698 Eigenvalues --- 0.09831 0.10582 0.11149 0.11314 0.11432 Eigenvalues --- 0.11905 0.12696 0.13352 0.15185 0.15716 Eigenvalues --- 0.15972 0.19982 0.20795 0.25526 0.30526 Eigenvalues --- 0.31360 0.32907 0.32909 0.32940 0.32941 Eigenvalues --- 0.33159 0.33162 0.33287 0.33292 0.33534 Eigenvalues --- 0.33620 0.33759 0.33771 0.34657 0.35151 Eigenvalues --- 0.36216 0.36218 0.46470 0.49861 0.52073 Eigenvalues --- 0.537871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.67974384D-02 EMin= 7.23087178D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.736 Iteration 1 RMS(Cart)= 0.04385152 RMS(Int)= 0.00118244 Iteration 2 RMS(Cart)= 0.00109573 RMS(Int)= 0.00045484 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00045484 Iteration 1 RMS(Cart)= 0.00001995 RMS(Int)= 0.00000702 Iteration 2 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000765 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000799 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.03394 0.00000 0.00000 0.00000 4.15740 R2 2.53174 0.09780 0.00000 0.12980 0.13023 2.66198 R3 2.09156 -0.00284 0.00000 -0.00515 -0.00515 2.08641 R4 2.56526 0.05438 0.00000 0.07211 0.07238 2.63764 R5 2.78882 0.02641 0.00000 0.04525 0.04535 2.83417 R6 2.09215 -0.01194 0.00000 -0.02165 -0.02165 2.07050 R7 2.76559 -0.01654 0.00000 -0.03137 -0.03140 2.73419 R8 4.15740 -0.03995 0.00000 0.00000 0.00000 4.15740 R9 2.78887 0.02639 0.00000 0.04688 0.04681 2.83568 R10 2.09212 -0.01322 0.00000 -0.02397 -0.02397 2.06814 R11 2.76550 -0.01757 0.00000 -0.03470 -0.03457 2.73094 R12 2.09155 -0.00144 0.00000 -0.00260 -0.00260 2.08894 R13 2.56520 0.03952 0.00000 0.05274 0.05304 2.61824 R14 2.08541 0.01231 0.00000 0.02212 0.02212 2.10753 R15 2.08773 0.00019 0.00000 0.00035 0.00035 2.08808 R16 2.91812 -0.00740 0.00000 -0.01361 -0.01356 2.90455 R17 2.08550 0.01208 0.00000 0.02171 0.02171 2.10721 R18 2.08768 -0.00082 0.00000 -0.00147 -0.00147 2.08621 R19 2.03743 0.00539 0.00000 0.00904 0.00904 2.04647 R20 2.53608 0.03866 0.00000 0.03788 0.03798 2.57406 R21 2.03746 0.00499 0.00000 0.00836 0.00836 2.04582 R22 2.07739 -0.00109 0.00000 -0.00193 -0.00193 2.07546 R23 2.07718 -0.00227 0.00000 -0.00403 -0.00403 2.07315 R24 2.81855 0.00641 0.00000 -0.00720 -0.00776 2.81079 R25 2.75986 0.02094 0.00000 0.01898 0.01845 2.77831 A1 1.91447 -0.01158 0.00000 -0.02300 -0.02272 1.89175 A2 2.09433 -0.01432 0.00000 -0.06269 -0.06209 2.03224 A3 1.55418 0.02523 0.00000 0.05707 0.05651 1.61069 A4 1.99163 0.01972 0.00000 0.05669 0.05538 2.04701 A5 1.93845 -0.02300 0.00000 -0.04248 -0.04165 1.89680 A6 1.92308 0.00171 0.00000 0.00912 0.01083 1.93391 A7 1.69941 0.00881 0.00000 0.01823 0.01785 1.71726 A8 1.92795 -0.01116 0.00000 -0.04670 -0.04664 1.88131 A9 1.63133 0.00091 0.00000 0.00879 0.00861 1.63994 A10 2.03450 -0.00353 0.00000 -0.00561 -0.00571 2.02880 A11 1.99866 0.00274 0.00000 0.01994 0.01976 2.01843 A12 2.07678 0.00242 0.00000 0.00098 0.00082 2.07760 A13 1.69942 0.00958 0.00000 0.02328 0.02343 1.72284 A14 1.92786 -0.00964 0.00000 -0.04182 -0.04197 1.88588 A15 1.63136 -0.00108 0.00000 0.00281 0.00241 1.63376 A16 2.03461 -0.00362 0.00000 -0.00647 -0.00637 2.02825 A17 1.99859 0.00322 0.00000 0.01990 0.01971 2.01830 A18 2.07676 0.00185 0.00000 -0.00060 -0.00087 2.07590 A19 1.91459 -0.00419 0.00000 -0.01899 -0.01932 1.89527 A20 1.99155 0.01685 0.00000 0.06883 0.06862 2.06017 A21 1.93842 -0.01658 0.00000 -0.02525 -0.02564 1.91278 A22 1.79444 -0.01316 0.00000 -0.04602 -0.04544 1.74900 A23 1.89476 0.01099 0.00000 -0.00073 -0.00061 1.89415 A24 1.92297 0.00667 0.00000 0.01813 0.01711 1.94007 A25 1.70356 0.01333 0.00000 0.06386 0.06395 1.76751 A26 1.99643 -0.00544 0.00000 -0.01759 -0.01781 1.97861 A27 2.01872 0.00023 0.00000 -0.01088 -0.01058 2.00813 A28 1.85895 -0.00154 0.00000 -0.00815 -0.00805 1.85090 A29 1.92922 -0.00774 0.00000 -0.02460 -0.02465 1.90457 A30 1.93617 0.00171 0.00000 0.00260 0.00198 1.93815 A31 2.01875 -0.00194 0.00000 -0.01333 -0.01318 2.00557 A32 1.70352 0.01438 0.00000 0.06692 0.06705 1.77057 A33 1.99649 -0.00421 0.00000 -0.01514 -0.01533 1.98115 A34 1.92916 -0.00791 0.00000 -0.02711 -0.02711 1.90205 A35 1.93618 0.00227 0.00000 0.00301 0.00251 1.93869 A36 1.85892 -0.00195 0.00000 -0.00907 -0.00910 1.84982 A37 1.95910 0.01071 0.00000 0.03747 0.03710 1.99621 A38 2.10113 -0.00111 0.00000 -0.00673 -0.00677 2.09436 A39 2.20327 -0.00881 0.00000 -0.02181 -0.02243 2.18085 A40 2.10114 -0.00318 0.00000 -0.00963 -0.00980 2.09134 A41 1.95909 0.01164 0.00000 0.03800 0.03775 1.99684 A42 2.20325 -0.00781 0.00000 -0.02026 -0.02069 2.18256 A43 2.01663 0.00033 0.00000 0.00208 0.00251 2.01914 A44 1.73164 0.01021 0.00000 0.04602 0.04631 1.77794 A45 2.03163 -0.00926 0.00000 -0.02671 -0.02611 2.00551 A46 2.07269 -0.01838 0.00000 -0.05839 -0.05764 2.01505 A47 1.75625 0.00735 0.00000 0.03698 0.03697 1.79322 A48 1.86496 0.00824 0.00000 -0.00907 -0.01033 1.85464 A49 1.78640 0.02051 0.00000 0.05189 0.05189 1.83830 A50 1.81481 0.01333 0.00000 0.04250 0.04228 1.85709 D1 -1.03543 -0.00126 0.00000 -0.02499 -0.02488 -1.06031 D2 3.11880 0.00246 0.00000 -0.01012 -0.00974 3.10906 D3 0.97653 0.00281 0.00000 -0.00088 -0.00065 0.97588 D4 2.89088 -0.00335 0.00000 -0.01976 -0.02097 2.86991 D5 0.76193 0.00037 0.00000 -0.00489 -0.00583 0.75609 D6 -1.38035 0.00072 0.00000 0.00435 0.00326 -1.37708 D7 0.92068 -0.01776 0.00000 -0.05170 -0.05153 0.86915 D8 -1.20827 -0.01404 0.00000 -0.03683 -0.03639 -1.24466 D9 2.93264 -0.01370 0.00000 -0.02759 -0.02730 2.90535 D10 -0.00006 0.00282 0.00000 0.01651 0.01632 0.01626 D11 -2.00241 0.01191 0.00000 0.04517 0.04612 -1.95629 D12 2.09457 0.00324 0.00000 -0.01283 -0.01189 2.08269 D13 2.40667 -0.01073 0.00000 -0.04385 -0.04504 2.36164 D14 0.40433 -0.00164 0.00000 -0.01519 -0.01524 0.38909 D15 -1.78187 -0.01032 0.00000 -0.07319 -0.07325 -1.85512 D16 -1.69007 -0.01176 0.00000 -0.02172 -0.02187 -1.71193 D17 2.59077 -0.00267 0.00000 0.00694 0.00793 2.59870 D18 0.40457 -0.01134 0.00000 -0.05106 -0.05008 0.35449 D19 -2.17332 0.00548 0.00000 0.01734 0.01895 -2.15437 D20 -0.23991 0.00027 0.00000 0.01021 0.01045 -0.22945 D21 1.98445 0.01002 0.00000 0.05941 0.05937 2.04382 D22 -3.12170 0.00381 0.00000 0.02404 0.02423 -3.09747 D23 -1.16614 0.00751 0.00000 0.04363 0.04355 -1.12259 D24 1.11628 0.00473 0.00000 0.01848 0.01847 1.13475 D25 -1.07424 -0.00533 0.00000 -0.02226 -0.02222 -1.09646 D26 0.88131 -0.00164 0.00000 -0.00267 -0.00290 0.87841 D27 -3.11945 -0.00441 0.00000 -0.02782 -0.02798 3.13575 D28 1.46433 -0.00192 0.00000 0.00181 0.00175 1.46608 D29 -2.86329 0.00178 0.00000 0.02139 0.02107 -2.84223 D30 -0.58088 -0.00100 0.00000 -0.00376 -0.00401 -0.58489 D31 -1.12977 -0.01075 0.00000 -0.02532 -0.02526 -1.15503 D32 2.21095 -0.01316 0.00000 -0.06363 -0.06395 2.14699 D33 0.61070 -0.00017 0.00000 0.00182 0.00186 0.61256 D34 -2.33176 -0.00259 0.00000 -0.03649 -0.03684 -2.36860 D35 3.13369 0.00115 0.00000 0.02431 0.02439 -3.12511 D36 0.19122 -0.00127 0.00000 -0.01400 -0.01430 0.17692 D37 1.03546 -0.00268 0.00000 -0.00305 -0.00297 1.03249 D38 -3.12263 0.00757 0.00000 0.04230 0.04258 -3.08005 D39 -1.08559 0.01335 0.00000 0.04003 0.03992 -1.04568 D40 -3.11868 -0.00552 0.00000 -0.01439 -0.01449 -3.13317 D41 -0.99359 0.00473 0.00000 0.03096 0.03106 -0.96252 D42 1.04345 0.01051 0.00000 0.02869 0.02840 1.07185 D43 -0.97643 -0.00699 0.00000 -0.02675 -0.02673 -1.00317 D44 1.14866 0.00326 0.00000 0.01860 0.01882 1.16748 D45 -3.09749 0.00904 0.00000 0.01633 0.01616 -3.08133 D46 -1.11601 -0.00341 0.00000 -0.01509 -0.01520 -1.13121 D47 3.12205 -0.00208 0.00000 -0.01859 -0.01875 3.10330 D48 1.16653 -0.00628 0.00000 -0.03960 -0.03959 1.12694 D49 3.11979 0.00348 0.00000 0.02258 0.02257 -3.14083 D50 1.07466 0.00482 0.00000 0.01907 0.01902 1.09368 D51 -0.88086 0.00062 0.00000 -0.00193 -0.00182 -0.88268 D52 0.58117 0.00055 0.00000 0.00288 0.00309 0.58426 D53 -1.46396 0.00189 0.00000 -0.00062 -0.00046 -1.46442 D54 2.86371 -0.00231 0.00000 -0.02162 -0.02130 2.84241 D55 -2.21095 0.01286 0.00000 0.06544 0.06613 -2.14482 D56 1.12963 0.00991 0.00000 0.02322 0.02338 1.15300 D57 2.33175 0.00231 0.00000 0.03553 0.03588 2.36764 D58 -0.61086 -0.00064 0.00000 -0.00669 -0.00687 -0.61773 D59 -0.19132 0.00130 0.00000 0.01724 0.01758 -0.17373 D60 -3.13393 -0.00165 0.00000 -0.02498 -0.02517 3.12409 D61 -0.36013 0.00725 0.00000 0.04261 0.04299 -0.31713 D62 1.74626 -0.00110 0.00000 0.00301 0.00373 1.74999 D63 -2.58426 -0.00741 0.00000 -0.04249 -0.04166 -2.62592 D64 -0.00018 0.00030 0.00000 0.00151 0.00153 0.00136 D65 1.91409 0.01203 0.00000 0.05991 0.05989 1.97398 D66 -2.31109 0.00605 0.00000 0.03343 0.03353 -2.27756 D67 -1.91451 -0.01147 0.00000 -0.05608 -0.05607 -1.97058 D68 -0.00024 0.00027 0.00000 0.00232 0.00229 0.00205 D69 2.05776 -0.00572 0.00000 -0.02416 -0.02407 2.03369 D70 2.31060 -0.00574 0.00000 -0.03207 -0.03215 2.27845 D71 -2.05832 0.00599 0.00000 0.02633 0.02621 -2.03210 D72 -0.00031 0.00000 0.00000 -0.00015 -0.00015 -0.00047 D73 0.00006 0.00028 0.00000 0.00360 0.00366 0.00373 D74 2.91267 0.00551 0.00000 0.05493 0.05401 2.96668 D75 -2.91271 -0.00565 0.00000 -0.05245 -0.05137 -2.96407 D76 -0.00010 -0.00042 0.00000 -0.00112 -0.00102 -0.00112 D77 2.32056 -0.00644 0.00000 -0.04478 -0.04506 2.27550 D78 -1.76406 -0.00890 0.00000 -0.04044 -0.04102 -1.80508 D79 0.20305 -0.00387 0.00000 -0.03261 -0.03307 0.16998 D80 -1.90052 -0.00575 0.00000 -0.01474 -0.01495 -1.91546 D81 2.18948 -0.00621 0.00000 -0.02926 -0.02985 2.15963 D82 0.01426 0.00735 0.00000 0.02244 0.02188 0.03614 Item Value Threshold Converged? Maximum Force 0.095006 0.000450 NO RMS Force 0.013417 0.000300 NO Maximum Displacement 0.203678 0.001800 NO RMS Displacement 0.043682 0.001200 NO Predicted change in Energy=-4.210100D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661720 -0.716512 -1.029085 2 6 0 -1.074818 -1.405749 0.132547 3 6 0 -1.060526 1.398490 0.137514 4 6 0 0.658324 0.692098 -1.040011 5 1 0 0.845941 -1.229659 -1.989155 6 1 0 0.461809 1.203824 -1.999945 7 6 0 -0.722674 -0.775803 1.447270 8 1 0 -1.556961 -1.137777 2.092818 9 1 0 0.204876 -1.179239 1.892055 10 6 0 -0.713534 0.761189 1.450976 11 1 0 -1.542761 1.127223 2.100450 12 1 0 0.217501 1.151630 1.897615 13 1 0 -1.059689 2.492692 0.115986 14 1 0 -1.081590 -2.501080 0.106545 15 6 0 -2.023293 0.683918 -0.669284 16 1 0 -2.788742 1.309923 -1.110844 17 6 0 -2.030138 -0.678186 -0.674580 18 1 0 -2.801162 -1.294344 -1.119435 19 6 0 2.356250 0.019267 0.333243 20 1 0 3.404613 -0.006331 0.006879 21 1 0 2.196858 0.073898 1.417292 22 8 0 1.819807 1.164131 -0.450273 23 8 0 1.558650 -1.153803 -0.053129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.966533 2.804280 0.000000 4 C 1.408657 2.963045 2.200000 0.000000 5 H 1.104080 2.867392 3.881302 2.151564 0.000000 6 H 2.161071 3.703865 2.631374 1.105421 2.463639 7 C 2.837675 1.499779 2.560694 3.201321 3.804675 8 H 3.853088 2.036403 3.240727 4.250947 4.737603 9 H 2.992638 2.187418 3.365167 3.507781 3.934120 10 C 3.197754 2.562109 1.500580 2.844606 4.269653 11 H 4.248892 3.241536 2.039426 3.859612 5.290147 12 H 3.500408 3.365374 2.189121 3.005851 4.601354 13 H 3.817516 3.898505 1.094414 2.744091 4.681767 14 H 2.741070 1.095661 3.899750 3.812909 3.118307 15 C 3.049584 2.430894 1.445149 2.707135 3.692742 16 H 4.002351 3.443607 2.133770 3.502712 4.520158 17 C 2.715371 1.446871 2.431507 3.039580 3.209993 18 H 3.511923 2.135446 3.443993 3.990026 3.749927 19 C 2.295373 3.720642 3.689841 2.285056 3.038813 20 H 3.016793 4.694621 4.682740 3.020908 3.468067 21 H 2.994354 3.813632 3.742048 2.964387 3.889488 22 O 2.283201 3.914437 2.949023 1.385514 3.007791 23 O 1.395778 2.652001 3.662053 2.278568 2.064438 6 7 8 9 10 6 H 0.000000 7 C 4.147917 0.000000 8 H 5.129253 1.115254 0.000000 9 H 4.570850 1.104963 1.773724 0.000000 10 C 3.672358 1.537024 2.174719 2.191641 0.000000 11 H 4.564801 2.172715 2.265057 2.901281 1.115085 12 H 3.905558 2.191287 2.903137 2.330910 1.103973 13 H 2.907456 3.545273 4.163587 4.270437 2.213623 14 H 4.532736 2.214260 2.455576 2.567159 3.547585 15 C 2.866478 2.881354 3.341444 3.872539 2.493380 16 H 3.371623 3.893949 4.215682 4.916817 3.342233 17 C 3.392397 2.494241 2.844928 3.440052 2.885002 18 H 4.202752 3.343198 3.448351 4.256594 3.897489 19 C 3.230456 3.369416 4.443880 2.914570 3.350127 20 H 3.761903 4.438616 5.499866 3.894601 4.430986 21 H 3.995577 3.040815 4.001955 2.400779 2.990633 22 O 2.060878 3.718632 4.813383 3.685904 3.192950 23 O 3.248316 2.756542 3.783171 2.370041 3.330518 11 12 13 14 15 11 H 0.000000 12 H 1.772079 0.000000 13 H 2.456821 2.569799 0.000000 14 H 4.165683 4.270581 4.993829 0.000000 15 C 2.845849 3.439315 2.194731 3.410708 0.000000 16 H 3.449386 4.255982 2.427690 4.349729 1.082945 17 C 3.346316 3.875087 3.408993 2.198372 1.362132 18 H 4.220808 4.919117 4.347486 2.432316 2.172841 19 C 4.421863 2.881623 4.222994 4.268757 4.541720 20 H 5.490401 3.882453 5.117325 5.134172 5.513239 21 H 3.944737 2.304358 4.260172 4.369987 4.747167 22 O 4.220713 2.842555 3.221370 4.707645 3.879174 23 O 4.411319 3.304407 4.492352 2.968421 4.072737 16 17 18 19 20 16 H 0.000000 17 C 2.172184 0.000000 18 H 2.604311 1.082601 0.000000 19 C 5.497465 4.554398 5.516769 0.000000 20 H 6.429579 5.518360 6.437329 1.098287 0.000000 21 H 5.724983 4.775882 5.769512 1.097065 1.858595 22 O 4.657933 4.273935 5.276858 1.487408 2.022518 23 O 5.107693 3.673120 4.490515 1.470218 2.174367 21 22 23 21 H 0.000000 22 O 2.195125 0.000000 23 O 2.019083 2.366166 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 0.709580 -0.496422 -1.122606 2 6 0 -1.117232 -1.354434 -0.247066 3 6 0 -1.026712 1.375529 0.387828 4 6 0 0.745377 0.878298 -0.817354 5 1 0 0.941971 -0.790497 -2.161117 6 1 0 0.625969 1.598229 -1.647653 7 6 0 -0.834555 -1.047512 1.193499 8 1 0 -1.718762 -1.509212 1.692301 9 1 0 0.050630 -1.577587 1.588989 10 6 0 -0.783702 0.448498 1.542513 11 1 0 -1.643235 0.694880 2.208782 12 1 0 0.126520 0.691196 2.118144 13 1 0 -0.994588 2.446160 0.612460 14 1 0 -1.152206 -2.415357 -0.518530 15 6 0 -1.953937 0.898445 -0.612722 16 1 0 -2.671558 1.637931 -0.945813 17 6 0 -1.997621 -0.426945 -0.923908 18 1 0 -2.754513 -0.896508 -1.539253 19 6 0 2.331064 -0.152306 0.465195 20 1 0 3.397398 -0.147909 0.202237 21 1 0 2.102826 -0.333457 1.522854 22 8 0 1.878360 1.159174 -0.070959 23 8 0 1.528636 -1.176270 -0.219750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8655898 1.0821117 1.0070944 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.9254116973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004844 -0.002005 -0.000869 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.409446876397E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 1.0011 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 -0.023765532 -0.039837204 0.011286259 2 6 0.014453411 0.027264888 -0.038038648 3 6 0.020111961 -0.026943593 -0.035096970 4 6 -0.031395302 0.038574126 -0.017081185 5 1 -0.017965251 -0.007618230 0.011947142 6 1 -0.003787820 0.007173269 0.014927552 7 6 -0.005462444 -0.004090989 0.003875109 8 1 0.001626809 0.001866564 0.008448689 9 1 0.001648283 -0.000370262 -0.004000858 10 6 -0.005236072 0.004732218 0.003911694 11 1 0.001807877 -0.002130765 0.008757862 12 1 0.000944825 0.000152364 -0.003905682 13 1 0.006537687 -0.006766028 -0.003729895 14 1 0.007523348 0.006433492 -0.004537589 15 6 0.003999091 0.025301281 0.022088889 16 1 0.000857427 -0.003755717 -0.012463361 17 6 0.003233067 -0.025417924 0.020111612 18 1 0.001151348 0.003916325 -0.012084127 19 6 -0.002520354 0.003524529 -0.004040324 20 1 -0.002214777 -0.008112433 0.000180959 21 1 -0.000565328 0.009426667 -0.002481900 22 8 0.001799758 -0.011244199 0.028747282 23 8 0.027217988 0.007921622 0.003177492 ------------------------------------------------------------------- Cartesian Forces: Max 0.039837204 RMS 0.015070764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039429314 RMS 0.007051643 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.06D-02 DEPred=-4.21D-02 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 4.08D-01 DXNew= 5.0454D-01 1.2246D+00 Trust test= 9.65D-01 RLast= 4.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00730 0.01133 0.01323 0.01741 0.02096 Eigenvalues --- 0.02242 0.02273 0.03311 0.03460 0.03686 Eigenvalues --- 0.03747 0.04544 0.04974 0.05072 0.05153 Eigenvalues --- 0.05729 0.05991 0.06298 0.06596 0.07381 Eigenvalues --- 0.07760 0.08237 0.08946 0.09063 0.09420 Eigenvalues --- 0.09898 0.10463 0.11162 0.11258 0.11337 Eigenvalues --- 0.11541 0.12533 0.13217 0.15379 0.15499 Eigenvalues --- 0.16029 0.19987 0.20682 0.25656 0.29134 Eigenvalues --- 0.31337 0.32465 0.32908 0.32941 0.32971 Eigenvalues --- 0.33159 0.33162 0.33290 0.33336 0.33573 Eigenvalues --- 0.33746 0.33768 0.34094 0.35016 0.35319 Eigenvalues --- 0.36217 0.36225 0.48966 0.49731 0.53363 Eigenvalues --- 0.615011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.16306967D-02 EMin= 7.29620229D-03 Quartic linear search produced a step of 1.02673. Iteration 1 RMS(Cart)= 0.07576261 RMS(Int)= 0.00601671 Iteration 2 RMS(Cart)= 0.00534655 RMS(Int)= 0.00278581 Iteration 3 RMS(Cart)= 0.00001643 RMS(Int)= 0.00278576 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00278576 Iteration 1 RMS(Cart)= 0.00011882 RMS(Int)= 0.00003913 Iteration 2 RMS(Cart)= 0.00002577 RMS(Int)= 0.00004267 Iteration 3 RMS(Cart)= 0.00000672 RMS(Int)= 0.00004462 Iteration 4 RMS(Cart)= 0.00000175 RMS(Int)= 0.00004519 Iteration 5 RMS(Cart)= 0.00000046 RMS(Int)= 0.00004534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.03796 0.00000 0.00000 0.00000 4.15740 R2 2.66198 0.02445 0.13372 -0.06579 0.06823 2.73020 R3 2.08641 -0.00985 -0.00529 -0.04507 -0.05036 2.03605 R4 2.63764 0.01647 0.07432 -0.02386 0.05090 2.68854 R5 2.83417 0.00466 0.04656 -0.02837 0.01864 2.85281 R6 2.07050 -0.00637 -0.02223 -0.00721 -0.02944 2.04106 R7 2.73419 -0.01337 -0.03224 -0.02853 -0.06076 2.67343 R8 4.15740 -0.03943 0.00000 0.00000 0.00000 4.15740 R9 2.83568 0.00380 0.04806 -0.02888 0.01858 2.85426 R10 2.06814 -0.00669 -0.02461 -0.00607 -0.03068 2.03746 R11 2.73094 -0.01281 -0.03549 -0.02660 -0.06079 2.67014 R12 2.08894 -0.00897 -0.00267 -0.04356 -0.04623 2.04271 R13 2.61824 0.00907 0.05446 -0.02628 0.02916 2.64741 R14 2.10753 0.00307 0.02271 -0.01071 0.01199 2.11952 R15 2.08808 -0.00009 0.00036 -0.00089 -0.00053 2.08754 R16 2.90455 -0.00374 -0.01393 0.01043 -0.00368 2.90088 R17 2.10721 0.00306 0.02229 -0.01027 0.01201 2.11922 R18 2.08621 -0.00073 -0.00151 -0.00201 -0.00352 2.08269 R19 2.04647 0.00230 0.00929 0.00019 0.00947 2.05594 R20 2.57406 0.01130 0.03899 -0.01580 0.02456 2.59862 R21 2.04582 0.00192 0.00859 -0.00085 0.00774 2.05356 R22 2.07546 -0.00198 -0.00198 -0.00776 -0.00974 2.06572 R23 2.07315 -0.00190 -0.00414 -0.00484 -0.00898 2.06417 R24 2.81079 -0.01034 -0.00797 -0.06378 -0.07301 2.73778 R25 2.77831 -0.00423 0.01894 -0.05866 -0.04126 2.73705 A1 1.89175 -0.00255 -0.02332 0.00246 -0.02056 1.87119 A2 2.03224 -0.01163 -0.06375 -0.09306 -0.15247 1.87976 A3 1.61069 0.01110 0.05802 0.02760 0.08366 1.69434 A4 2.04701 0.01009 0.05686 0.04803 0.09732 2.14433 A5 1.89680 -0.00879 -0.04276 0.00641 -0.03458 1.86221 A6 1.93391 0.00133 0.01112 0.00738 0.02322 1.95713 A7 1.71726 0.00209 0.01833 -0.01663 -0.00045 1.71681 A8 1.88131 -0.00560 -0.04789 -0.06540 -0.11337 1.76794 A9 1.63994 0.00068 0.00884 0.01760 0.02652 1.66646 A10 2.02880 -0.00260 -0.00586 0.00177 -0.00807 2.02072 A11 2.01843 0.00415 0.02029 0.03100 0.05090 2.06932 A12 2.07760 0.00053 0.00084 0.00748 0.00673 2.08433 A13 1.72284 0.00333 0.02406 -0.00320 0.02051 1.74336 A14 1.88588 -0.00488 -0.04309 -0.06333 -0.10729 1.77859 A15 1.63376 -0.00091 0.00247 0.01310 0.01483 1.64859 A16 2.02825 -0.00256 -0.00654 -0.00038 -0.00846 2.01979 A17 2.01830 0.00428 0.02023 0.02790 0.04759 2.06589 A18 2.07590 0.00018 -0.00089 0.00665 0.00339 2.07928 A19 1.89527 -0.00049 -0.01984 -0.01106 -0.03162 1.86365 A20 2.06017 0.00945 0.07046 0.07264 0.14110 2.20127 A21 1.91278 -0.00623 -0.02633 0.00551 -0.02514 1.88764 A22 1.74900 -0.00834 -0.04666 -0.04397 -0.08768 1.66132 A23 1.89415 0.00273 -0.00063 -0.03891 -0.03825 1.85591 A24 1.94007 0.00257 0.01756 0.00154 0.01034 1.95041 A25 1.76751 0.00766 0.06566 0.04760 0.11337 1.88087 A26 1.97861 -0.00378 -0.01829 -0.03797 -0.05797 1.92065 A27 2.00813 -0.00156 -0.01087 -0.01768 -0.02740 1.98073 A28 1.85090 -0.00093 -0.00827 0.00178 -0.00445 1.84645 A29 1.90457 -0.00227 -0.02531 0.01602 -0.00915 1.89543 A30 1.93815 0.00142 0.00203 -0.00081 -0.00431 1.93384 A31 2.00557 -0.00303 -0.01353 -0.01526 -0.02851 1.97706 A32 1.77057 0.00821 0.06884 0.04582 0.11536 1.88592 A33 1.98115 -0.00304 -0.01574 -0.03639 -0.05369 1.92746 A34 1.90205 -0.00223 -0.02783 0.01410 -0.01356 1.88849 A35 1.93869 0.00196 0.00257 0.00027 -0.00159 1.93710 A36 1.84982 -0.00128 -0.00934 -0.00044 -0.00824 1.84158 A37 1.99621 0.00867 0.03810 0.05189 0.08206 2.07827 A38 2.09436 -0.00141 -0.00695 -0.01132 -0.01873 2.07563 A39 2.18085 -0.00641 -0.02303 -0.02104 -0.05172 2.12912 A40 2.09134 -0.00290 -0.01006 -0.01196 -0.02313 2.06821 A41 1.99684 0.00924 0.03876 0.05055 0.08288 2.07972 A42 2.18256 -0.00557 -0.02125 -0.01967 -0.04731 2.13525 A43 2.01914 0.00126 0.00258 0.01346 0.01811 2.03726 A44 1.77794 0.00636 0.04754 0.03103 0.07922 1.85716 A45 2.00551 -0.00685 -0.02681 -0.04980 -0.07499 1.93052 A46 2.01505 -0.01032 -0.05918 -0.04637 -0.10256 1.91250 A47 1.79322 0.00534 0.03796 0.03526 0.07403 1.86725 A48 1.85464 0.00334 -0.01060 0.01004 -0.00362 1.85102 A49 1.83830 0.00834 0.05328 0.00253 0.05624 1.89454 A50 1.85709 0.00485 0.04341 -0.00338 0.03861 1.89570 D1 -1.06031 -0.00344 -0.02555 -0.04873 -0.07310 -1.13341 D2 3.10906 0.00053 -0.01000 -0.01905 -0.02804 3.08102 D3 0.97588 0.00125 -0.00066 -0.01605 -0.01535 0.96053 D4 2.86991 -0.00450 -0.02153 -0.03250 -0.05956 2.81035 D5 0.75609 -0.00053 -0.00599 -0.00282 -0.01450 0.74159 D6 -1.37708 0.00019 0.00335 0.00018 -0.00181 -1.37890 D7 0.86915 -0.00914 -0.05291 -0.03128 -0.08320 0.78596 D8 -1.24466 -0.00517 -0.03736 -0.00160 -0.03814 -1.28280 D9 2.90535 -0.00445 -0.02803 0.00140 -0.02545 2.87990 D10 0.01626 0.00247 0.01676 0.02731 0.04254 0.05880 D11 -1.95629 0.00789 0.04736 0.04850 0.10062 -1.85567 D12 2.08269 0.00190 -0.01220 -0.02297 -0.03280 2.04989 D13 2.36164 -0.00768 -0.04624 -0.06177 -0.11445 2.24719 D14 0.38909 -0.00226 -0.01564 -0.04058 -0.05638 0.33271 D15 -1.85512 -0.00825 -0.07521 -0.11206 -0.18979 -2.04491 D16 -1.71193 -0.00558 -0.02245 -0.00722 -0.02968 -1.74161 D17 2.59870 -0.00016 0.00815 0.01397 0.02840 2.62710 D18 0.35449 -0.00615 -0.05141 -0.05750 -0.10502 0.24948 D19 -2.15437 0.00135 0.01946 0.02204 0.04646 -2.10791 D20 -0.22945 0.00132 0.01073 0.03609 0.04835 -0.18110 D21 2.04382 0.00872 0.06095 0.10991 0.16946 2.21327 D22 -3.09747 0.00279 0.02488 0.05690 0.08265 -3.01482 D23 -1.12259 0.00444 0.04471 0.07015 0.11327 -1.00932 D24 1.13475 0.00141 0.01896 0.01594 0.03411 1.16886 D25 -1.09646 -0.00355 -0.02281 -0.02978 -0.05241 -1.14888 D26 0.87841 -0.00190 -0.00298 -0.01652 -0.02179 0.85662 D27 3.13575 -0.00493 -0.02873 -0.07074 -0.10095 3.03480 D28 1.46608 0.00004 0.00179 0.03858 0.04034 1.50642 D29 -2.84223 0.00169 0.02163 0.05183 0.07097 -2.77126 D30 -0.58489 -0.00134 -0.00412 -0.00238 -0.00820 -0.59309 D31 -1.15503 -0.00268 -0.02594 0.00282 -0.02268 -1.17772 D32 2.14699 -0.00716 -0.06566 -0.11642 -0.18563 1.96136 D33 0.61256 0.00070 0.00191 -0.00182 0.00096 0.61352 D34 -2.36860 -0.00378 -0.03782 -0.12106 -0.16198 -2.53058 D35 -3.12511 0.00335 0.02505 0.06688 0.09278 -3.03233 D36 0.17692 -0.00113 -0.01468 -0.05236 -0.07017 0.10675 D37 1.03249 0.00020 -0.00305 0.00044 -0.00215 1.03034 D38 -3.08005 0.00638 0.04372 0.05543 0.09986 -2.98019 D39 -1.04568 0.00639 0.04099 0.02236 0.06350 -0.98217 D40 -3.13317 -0.00293 -0.01488 -0.02543 -0.04020 3.10982 D41 -0.96252 0.00325 0.03189 0.02956 0.06182 -0.90070 D42 1.07185 0.00326 0.02916 -0.00351 0.02546 1.09731 D43 -1.00317 -0.00449 -0.02745 -0.03027 -0.05780 -1.06097 D44 1.16748 0.00170 0.01932 0.02472 0.04421 1.21169 D45 -3.08133 0.00170 0.01659 -0.00835 0.00786 -3.07348 D46 -1.13121 -0.00068 -0.01560 -0.01777 -0.03354 -1.16474 D47 3.10330 -0.00175 -0.01925 -0.05628 -0.07684 3.02646 D48 1.12694 -0.00361 -0.04065 -0.06663 -0.10660 1.02035 D49 -3.14083 0.00408 0.02317 0.05936 0.08333 -3.05750 D50 1.09368 0.00302 0.01953 0.02085 0.04003 1.13370 D51 -0.88268 0.00115 -0.00187 0.01049 0.01027 -0.87241 D52 0.58426 0.00094 0.00317 0.00171 0.00661 0.59087 D53 -1.46442 -0.00013 -0.00048 -0.03680 -0.03669 -1.50111 D54 2.84241 -0.00200 -0.02187 -0.04716 -0.06645 2.77596 D55 -2.14482 0.00744 0.06789 0.12678 0.19969 -1.94513 D56 1.15300 0.00247 0.02400 -0.00010 0.02410 1.17711 D57 2.36764 0.00347 0.03684 0.11928 0.15951 2.52714 D58 -0.61773 -0.00149 -0.00705 -0.00759 -0.01608 -0.63381 D59 -0.17373 0.00114 0.01805 0.06215 0.08357 -0.09017 D60 3.12409 -0.00382 -0.02584 -0.06472 -0.09202 3.03206 D61 -0.31713 0.00407 0.04414 0.05021 0.09545 -0.22168 D62 1.74999 0.00151 0.00383 0.01721 0.02453 1.77452 D63 -2.62592 -0.00562 -0.04277 -0.05439 -0.09182 -2.71774 D64 0.00136 0.00016 0.00157 0.00184 0.00323 0.00458 D65 1.97398 0.00717 0.06150 0.05919 0.12111 2.09510 D66 -2.27756 0.00540 0.03442 0.06730 0.10225 -2.17532 D67 -1.97058 -0.00699 -0.05757 -0.05773 -0.11609 -2.08667 D68 0.00205 0.00003 0.00236 -0.00038 0.00180 0.00385 D69 2.03369 -0.00175 -0.02472 0.00773 -0.01707 2.01662 D70 2.27845 -0.00531 -0.03301 -0.06911 -0.10281 2.17564 D71 -2.03210 0.00170 0.02692 -0.01175 0.01507 -2.01703 D72 -0.00047 -0.00007 -0.00016 -0.00365 -0.00379 -0.00426 D73 0.00373 0.00031 0.00376 0.00776 0.01148 0.01521 D74 2.96668 0.00677 0.05545 0.14744 0.19272 -3.12378 D75 -2.96407 -0.00670 -0.05274 -0.14036 -0.18226 3.13685 D76 -0.00112 -0.00024 -0.00105 -0.00068 -0.00102 -0.00214 D77 2.27550 -0.00586 -0.04626 -0.06514 -0.11165 2.16385 D78 -1.80508 -0.00583 -0.04212 -0.05328 -0.09706 -1.90214 D79 0.16998 -0.00252 -0.03395 -0.02784 -0.06237 0.10761 D80 -1.91546 -0.00415 -0.01535 -0.02588 -0.04241 -1.95788 D81 2.15963 -0.00544 -0.03065 -0.03808 -0.07040 2.08923 D82 0.03614 0.00218 0.02246 -0.00702 0.01272 0.04886 Item Value Threshold Converged? Maximum Force 0.021706 0.000450 NO RMS Force 0.005530 0.000300 NO Maximum Displacement 0.317774 0.001800 NO RMS Displacement 0.075093 0.001200 NO Predicted change in Energy=-2.582604D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646591 -0.752520 -1.005649 2 6 0 -1.130566 -1.377670 0.130528 3 6 0 -1.085058 1.355568 0.143202 4 6 0 0.636484 0.691372 -1.054770 5 1 0 0.703790 -1.367135 -1.888732 6 1 0 0.395776 1.298005 -1.916465 7 6 0 -0.753568 -0.789857 1.468950 8 1 0 -1.510280 -1.136951 2.220550 9 1 0 0.214653 -1.202480 1.804523 10 6 0 -0.724142 0.744919 1.476689 11 1 0 -1.465998 1.105691 2.236377 12 1 0 0.254243 1.119249 1.819162 13 1 0 -0.998619 2.428477 0.081048 14 1 0 -1.063163 -2.452924 0.053958 15 6 0 -2.040248 0.694621 -0.661331 16 1 0 -2.725744 1.287553 -1.263144 17 6 0 -2.059479 -0.680282 -0.677061 18 1 0 -2.758990 -1.244941 -1.287594 19 6 0 2.371379 0.057378 0.338474 20 1 0 3.405232 -0.023676 -0.007239 21 1 0 2.222100 0.208415 1.409946 22 8 0 1.780071 1.158607 -0.394050 23 8 0 1.615994 -1.121613 -0.031925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.960153 2.733646 0.000000 4 C 1.444762 2.967883 2.200000 0.000000 5 H 1.077431 2.728073 3.839511 2.222043 0.000000 6 H 2.257686 3.698532 2.537403 1.080955 2.683023 7 C 2.843498 1.509644 2.543687 3.239668 3.705559 8 H 3.899774 2.137830 3.272436 4.321930 4.673466 9 H 2.878559 2.154661 3.315546 3.455456 3.729142 10 C 3.206748 2.546117 1.510410 2.874448 4.222063 11 H 4.292634 3.273254 2.142179 3.927306 5.276302 12 H 3.411307 3.317195 2.158337 2.930644 4.486945 13 H 3.742508 3.808755 1.078179 2.642192 4.602706 14 H 2.633894 1.080082 3.809601 3.742282 2.841672 15 C 3.071136 2.397697 1.412979 2.705494 3.645147 16 H 3.949790 3.404457 2.162009 3.421027 4.381829 17 C 2.726904 1.414719 2.401461 3.048330 3.094441 18 H 3.452528 2.163435 3.407619 3.915706 3.516694 19 C 2.331843 3.790280 3.697349 2.313641 3.125786 20 H 3.022935 4.735582 4.699751 3.045420 3.555656 21 H 3.039856 3.923384 3.722620 2.970227 3.958397 22 O 2.304612 3.896113 2.921712 1.400947 3.125993 23 O 1.422712 2.763249 3.669166 2.300557 2.083298 6 7 8 9 10 6 H 0.000000 7 C 4.140193 0.000000 8 H 5.164974 1.121601 0.000000 9 H 4.486757 1.104680 1.775603 0.000000 10 C 3.615745 1.535078 2.170893 2.186590 0.000000 11 H 4.555138 2.165549 2.243135 2.887687 1.121442 12 H 3.742579 2.187011 2.892247 2.322113 1.102111 13 H 2.685585 3.513403 4.189456 4.198362 2.203978 14 H 4.481131 2.205412 2.574067 2.502179 3.516432 15 C 2.806002 2.897812 3.455540 3.842396 2.511133 16 H 3.189173 3.958465 4.414940 4.925117 3.436210 17 C 3.387923 2.514512 2.984344 3.406262 2.907397 18 H 4.100561 3.439091 3.725320 4.290168 3.967544 19 C 3.244521 3.429443 4.476149 2.896207 3.369050 20 H 3.801160 4.479039 5.510416 3.853811 4.454718 21 H 3.948124 3.139209 4.049414 2.485189 2.995436 22 O 2.062390 3.699543 4.788751 3.585944 3.153076 23 O 3.300754 2.824449 3.853241 2.311458 3.352028 11 12 13 14 15 11 H 0.000000 12 H 1.770164 0.000000 13 H 2.571701 2.510932 0.000000 14 H 4.193920 4.196656 4.881903 0.000000 15 C 2.982524 3.405560 2.154617 3.372443 0.000000 16 H 3.723799 4.290601 2.468101 4.300012 1.087958 17 C 3.468434 3.850032 3.371133 2.160855 1.375128 18 H 4.428957 4.931622 4.297219 2.476856 2.161180 19 C 4.407545 2.793255 4.128591 4.263642 4.568166 20 H 5.480708 3.817165 5.041305 5.086408 5.531459 21 H 3.884605 2.206703 4.131304 4.440089 4.763842 22 O 4.178386 2.688496 3.091829 4.618209 3.857662 23 O 4.427725 3.209728 4.410454 2.992933 4.130734 16 17 18 19 20 16 H 0.000000 17 C 2.158652 0.000000 18 H 2.532830 1.086695 0.000000 19 C 5.482624 4.605209 5.537221 0.000000 20 H 6.394176 5.544624 6.413145 1.093133 0.000000 21 H 5.726352 4.845338 5.848096 1.092314 1.860667 22 O 4.590677 4.266586 5.213304 1.448773 2.046599 23 O 5.115727 3.757668 4.553284 1.448386 2.099392 21 22 23 21 H 0.000000 22 O 2.086303 0.000000 23 O 2.053128 2.314619 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 0.679608 -0.512263 -1.143100 2 6 0 -1.167399 -1.316413 -0.258846 3 6 0 -1.032957 1.328296 0.419578 4 6 0 0.719101 0.899809 -0.840061 5 1 0 0.757135 -0.897272 -2.146403 6 1 0 0.538243 1.706360 -1.536646 7 6 0 -0.833217 -1.086005 1.195203 8 1 0 -1.634625 -1.571529 1.811645 9 1 0 0.104522 -1.608643 1.455616 10 6 0 -0.753887 0.398743 1.576898 11 1 0 -1.517632 0.596866 2.373813 12 1 0 0.219477 0.636911 2.035688 13 1 0 -0.908633 2.379723 0.623330 14 1 0 -1.131830 -2.343214 -0.592002 15 6 0 -1.971332 0.922871 -0.555918 16 1 0 -2.608656 1.672471 -1.020214 17 6 0 -2.034876 -0.405398 -0.906120 18 1 0 -2.723735 -0.775311 -1.660801 19 6 0 2.366451 -0.125806 0.419816 20 1 0 3.411880 -0.165279 0.102865 21 1 0 2.173142 -0.231756 1.489655 22 8 0 1.845830 1.144086 -0.044159 23 8 0 1.590640 -1.146878 -0.253496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8756194 1.0680021 1.0046519 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.9328400450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.010477 -0.008291 -0.001363 Ang= -1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.108993780609E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 1.0003 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 -0.008151549 0.016576272 0.020009916 2 6 0.011615201 0.014494231 -0.015216451 3 6 0.010506375 -0.014251685 -0.011867674 4 6 -0.011729313 -0.014594883 0.001777652 5 1 -0.011263786 -0.005916998 0.007408644 6 1 -0.002163627 0.002355485 0.006897991 7 6 -0.003660852 -0.004608152 -0.000340601 8 1 0.003511089 -0.000036080 -0.003661939 9 1 0.002423443 -0.000684200 -0.000278130 10 6 -0.003233258 0.004232440 -0.000751441 11 1 0.003150005 0.000401651 -0.003760551 12 1 0.002299985 0.000553154 -0.000285938 13 1 0.004489654 0.003378729 -0.001124631 14 1 0.004447036 -0.002872769 -0.001663100 15 6 -0.000412814 0.016660850 0.006578019 16 1 0.002847681 -0.001430175 -0.004138865 17 6 -0.000539352 -0.017153316 0.007234422 18 1 0.002988183 0.001522582 -0.004094519 19 6 -0.005646828 -0.001108489 -0.001145197 20 1 0.002121777 -0.001994329 -0.000034457 21 1 0.000833016 0.000971721 0.002857946 22 8 -0.006831344 0.008835526 0.003391317 23 8 0.002399278 -0.005331562 -0.007792413 ------------------------------------------------------------------- Cartesian Forces: Max 0.020009916 RMS 0.007220379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027425595 RMS 0.003941661 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.00D-02 DEPred=-2.58D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.82D-01 DXNew= 8.4853D-01 2.6462D+00 Trust test= 1.16D+00 RLast= 8.82D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00747 0.01116 0.01276 0.01650 0.02055 Eigenvalues --- 0.02239 0.02342 0.03069 0.03447 0.03712 Eigenvalues --- 0.03806 0.04036 0.04913 0.05065 0.05147 Eigenvalues --- 0.05369 0.05762 0.06746 0.06947 0.07407 Eigenvalues --- 0.07685 0.08268 0.08745 0.08759 0.09057 Eigenvalues --- 0.10027 0.10393 0.10800 0.11199 0.11482 Eigenvalues --- 0.11617 0.12634 0.13020 0.15638 0.15791 Eigenvalues --- 0.16001 0.20012 0.21377 0.25802 0.30267 Eigenvalues --- 0.31226 0.32394 0.32908 0.32941 0.33014 Eigenvalues --- 0.33161 0.33197 0.33290 0.33505 0.33540 Eigenvalues --- 0.33763 0.33954 0.34146 0.35158 0.35377 Eigenvalues --- 0.36216 0.36231 0.48904 0.49778 0.53605 Eigenvalues --- 0.623641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.44398168D-03 EMin= 7.46584977D-03 Quartic linear search produced a step of 0.35334. Iteration 1 RMS(Cart)= 0.04819857 RMS(Int)= 0.00321841 Iteration 2 RMS(Cart)= 0.00251548 RMS(Int)= 0.00192673 Iteration 3 RMS(Cart)= 0.00000402 RMS(Int)= 0.00192672 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00192672 Iteration 1 RMS(Cart)= 0.00004551 RMS(Int)= 0.00000408 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000416 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.02743 0.00000 0.00000 0.00000 4.15740 R2 2.73020 -0.00975 0.02411 -0.03531 -0.01144 2.71876 R3 2.03605 -0.00329 -0.01779 -0.00344 -0.02123 2.01482 R4 2.68854 -0.00341 0.01798 -0.01377 0.00432 2.69285 R5 2.85281 -0.00364 0.00659 -0.01300 -0.00638 2.84643 R6 2.04106 0.00326 -0.01040 0.01601 0.00561 2.04667 R7 2.67343 -0.00641 -0.02147 -0.00843 -0.02942 2.64401 R8 4.15740 -0.02489 0.00000 0.00000 0.00000 4.15740 R9 2.85426 -0.00459 0.00656 -0.01322 -0.00730 2.84697 R10 2.03746 0.00379 -0.01084 0.01805 0.00721 2.04468 R11 2.67014 -0.00523 -0.02148 -0.00655 -0.02703 2.64311 R12 2.04271 -0.00370 -0.01634 -0.00551 -0.02185 2.02086 R13 2.64741 -0.00130 0.01030 -0.00477 0.00584 2.65324 R14 2.11952 -0.00481 0.00424 -0.01837 -0.01413 2.10539 R15 2.08754 0.00230 -0.00019 0.00890 0.00871 2.09626 R16 2.90088 0.00363 -0.00130 0.01753 0.01546 2.91633 R17 2.11922 -0.00450 0.00424 -0.01724 -0.01299 2.10623 R18 2.08269 0.00214 -0.00124 0.00870 0.00746 2.09015 R19 2.05594 -0.00028 0.00335 -0.00192 0.00143 2.05737 R20 2.59862 0.01002 0.00868 0.02731 0.03756 2.63618 R21 2.05356 -0.00041 0.00273 -0.00211 0.00062 2.05418 R22 2.06572 0.00217 -0.00344 0.00981 0.00637 2.07209 R23 2.06417 0.00282 -0.00317 0.01192 0.00875 2.07292 R24 2.73778 0.00199 -0.02580 0.02897 0.00278 2.74056 R25 2.73705 -0.00112 -0.01458 0.01177 -0.00331 2.73374 A1 1.87119 0.00344 -0.00726 0.01088 0.00328 1.87447 A2 1.87976 -0.00788 -0.05387 -0.07985 -0.13016 1.74960 A3 1.69434 -0.00063 0.02956 0.01272 0.04184 1.73619 A4 2.14433 0.00319 0.03439 0.03792 0.06702 2.21135 A5 1.86221 0.00255 -0.01222 0.02663 0.01365 1.87586 A6 1.95713 -0.00147 0.00821 -0.01433 -0.00679 1.95034 A7 1.71681 -0.00328 -0.00016 -0.02252 -0.02312 1.69369 A8 1.76794 -0.00012 -0.04006 -0.02601 -0.06638 1.70156 A9 1.66646 0.00039 0.00937 -0.00796 0.00196 1.66842 A10 2.02072 -0.00044 -0.00285 0.00358 -0.00364 2.01708 A11 2.06932 0.00270 0.01798 0.01257 0.03020 2.09952 A12 2.08433 -0.00078 0.00238 0.01148 0.01206 2.09639 A13 1.74336 -0.00270 0.00725 -0.02074 -0.01366 1.72969 A14 1.77859 0.00004 -0.03791 -0.02644 -0.06461 1.71398 A15 1.64859 -0.00032 0.00524 -0.00710 -0.00179 1.64680 A16 2.01979 -0.00036 -0.00299 -0.00003 -0.00595 2.01383 A17 2.06589 0.00272 0.01681 0.01249 0.02901 2.09489 A18 2.07928 -0.00081 0.00120 0.01537 0.01448 2.09377 A19 1.86365 0.00191 -0.01117 0.00219 -0.00881 1.85484 A20 2.20127 0.00270 0.04985 0.03128 0.07848 2.27975 A21 1.88764 0.00253 -0.00888 0.02032 0.00816 1.89579 A22 1.66132 -0.00403 -0.03098 -0.04202 -0.07064 1.59068 A23 1.85591 -0.00370 -0.01351 -0.03490 -0.04776 1.80815 A24 1.95041 -0.00143 0.00365 -0.00008 -0.00450 1.94591 A25 1.88087 -0.00056 0.04006 -0.01759 0.02228 1.90315 A26 1.92065 -0.00014 -0.02048 0.00065 -0.02075 1.89990 A27 1.98073 -0.00063 -0.00968 -0.00017 -0.00922 1.97151 A28 1.84645 -0.00004 -0.00157 0.00246 0.00187 1.84832 A29 1.89543 0.00216 -0.00323 0.01901 0.01583 1.91125 A30 1.93384 -0.00070 -0.00152 -0.00424 -0.00832 1.92552 A31 1.97706 -0.00088 -0.01007 0.00390 -0.00614 1.97092 A32 1.88592 -0.00078 0.04076 -0.02264 0.01823 1.90415 A33 1.92746 -0.00003 -0.01897 -0.00075 -0.02043 1.90703 A34 1.88849 0.00241 -0.00479 0.02093 0.01624 1.90473 A35 1.93710 -0.00054 -0.00056 -0.00471 -0.00725 1.92985 A36 1.84158 -0.00005 -0.00291 0.00318 0.00102 1.84260 A37 2.07827 0.00230 0.02900 0.00214 0.02433 2.10260 A38 2.07563 -0.00165 -0.00662 -0.00230 -0.00937 2.06626 A39 2.12912 -0.00070 -0.01828 -0.00103 -0.02505 2.10407 A40 2.06821 -0.00177 -0.00817 0.00096 -0.00811 2.06010 A41 2.07972 0.00245 0.02929 0.00181 0.02471 2.10442 A42 2.13525 -0.00069 -0.01672 -0.00295 -0.02506 2.11019 A43 2.03726 -0.00078 0.00640 -0.01535 -0.00828 2.02898 A44 1.85716 0.00099 0.02799 -0.00024 0.02803 1.88519 A45 1.93052 -0.00112 -0.02650 -0.00805 -0.03444 1.89608 A46 1.91250 0.00050 -0.03624 0.01477 -0.02047 1.89203 A47 1.86725 0.00045 0.02616 -0.00230 0.02474 1.89199 A48 1.85102 0.00002 -0.00128 0.01444 0.01190 1.86292 A49 1.89454 -0.00301 0.01987 -0.02461 -0.00514 1.88941 A50 1.89570 -0.00133 0.01364 -0.02058 -0.00799 1.88770 D1 -1.13341 -0.00190 -0.02583 -0.00721 -0.03194 -1.16535 D2 3.08102 -0.00040 -0.00991 0.00311 -0.00622 3.07480 D3 0.96053 0.00033 -0.00542 -0.00047 -0.00496 0.95558 D4 2.81035 -0.00273 -0.02105 -0.00494 -0.02906 2.78129 D5 0.74159 -0.00123 -0.00512 0.00538 -0.00335 0.73825 D6 -1.37890 -0.00050 -0.00064 0.00180 -0.00208 -1.38098 D7 0.78596 0.00145 -0.02940 0.02885 0.00003 0.78598 D8 -1.28280 0.00295 -0.01348 0.03917 0.02574 -1.25706 D9 2.87990 0.00368 -0.00899 0.03559 0.02700 2.90690 D10 0.05880 0.00130 0.01503 0.00175 0.01603 0.07484 D11 -1.85567 0.00355 0.03555 0.03911 0.07834 -1.77733 D12 2.04989 -0.00082 -0.01159 -0.02780 -0.03937 2.01052 D13 2.24719 -0.00401 -0.04044 -0.07171 -0.11673 2.13045 D14 0.33271 -0.00176 -0.01992 -0.03436 -0.05443 0.27829 D15 -2.04491 -0.00612 -0.06706 -0.10126 -0.17214 -2.21705 D16 -1.74161 -0.00030 -0.01049 -0.02689 -0.03768 -1.77929 D17 2.62710 0.00195 0.01003 0.01046 0.02462 2.65172 D18 0.24948 -0.00241 -0.03711 -0.05644 -0.09309 0.15638 D19 -2.10791 -0.00171 0.01642 0.02824 0.04568 -2.06223 D20 -0.18110 0.00237 0.01709 0.05106 0.06910 -0.11200 D21 2.21327 0.00787 0.05988 0.11584 0.17313 2.38640 D22 -3.01482 0.00079 0.02920 0.01349 0.04284 -2.97198 D23 -1.00932 0.00036 0.04002 0.00706 0.04616 -0.96316 D24 1.16886 -0.00114 0.01205 0.00184 0.01312 1.18198 D25 -1.14888 -0.00128 -0.01852 -0.02774 -0.04610 -1.19498 D26 0.85662 -0.00171 -0.00770 -0.03417 -0.04278 0.81384 D27 3.03480 -0.00321 -0.03567 -0.03938 -0.07582 2.95898 D28 1.50642 0.00155 0.01426 0.03270 0.04700 1.55342 D29 -2.77126 0.00112 0.02507 0.02627 0.05032 -2.72095 D30 -0.59309 -0.00038 -0.00290 0.02105 0.01728 -0.57581 D31 -1.17772 0.00274 -0.00802 0.00747 -0.00039 -1.17811 D32 1.96136 -0.00080 -0.06559 -0.06825 -0.13608 1.82528 D33 0.61352 -0.00023 0.00034 -0.02049 -0.01961 0.59391 D34 -2.53058 -0.00377 -0.05723 -0.09621 -0.15530 -2.68589 D35 -3.03233 0.00285 0.03278 0.03998 0.07363 -2.95870 D36 0.10675 -0.00069 -0.02479 -0.03574 -0.06206 0.04469 D37 1.03034 0.00053 -0.00076 0.00312 0.00234 1.03268 D38 -2.98019 0.00233 0.03528 0.01882 0.05391 -2.92628 D39 -0.98217 -0.00152 0.02244 -0.00468 0.01847 -0.96370 D40 3.10982 -0.00076 -0.01420 -0.01233 -0.02639 3.08343 D41 -0.90070 0.00104 0.02184 0.00337 0.02519 -0.87552 D42 1.09731 -0.00281 0.00900 -0.02012 -0.01026 1.08706 D43 -1.06097 -0.00169 -0.02042 -0.00411 -0.02457 -1.08554 D44 1.21169 0.00011 0.01562 0.01159 0.02700 1.23869 D45 -3.07348 -0.00374 0.00278 -0.01190 -0.00844 -3.08192 D46 -1.16474 0.00132 -0.01185 -0.00501 -0.01634 -1.18108 D47 3.02646 -0.00062 -0.02715 -0.01822 -0.04559 2.98087 D48 1.02035 -0.00010 -0.03766 -0.00888 -0.04591 0.97444 D49 -3.05750 0.00293 0.02944 0.03748 0.06738 -2.99013 D50 1.13370 0.00099 0.01414 0.02426 0.03813 1.17183 D51 -0.87241 0.00151 0.00363 0.03360 0.03781 -0.83460 D52 0.59087 0.00014 0.00234 -0.02191 -0.01870 0.57217 D53 -1.50111 -0.00180 -0.01296 -0.03512 -0.04795 -1.54906 D54 2.77596 -0.00128 -0.02348 -0.02578 -0.04826 2.72769 D55 -1.94513 0.00096 0.07056 0.07036 0.14319 -1.80194 D56 1.17711 -0.00264 0.00852 0.00181 0.01004 1.18715 D57 2.52714 0.00368 0.05636 0.09577 0.15400 2.68114 D58 -0.63381 0.00008 -0.00568 0.02722 0.02085 -0.61295 D59 -0.09017 0.00061 0.02953 0.03887 0.06967 -0.02050 D60 3.03206 -0.00298 -0.03252 -0.02968 -0.06347 2.96859 D61 -0.22168 0.00231 0.03372 0.04927 0.08270 -0.13899 D62 1.77452 0.00388 0.00867 0.04416 0.05332 1.82784 D63 -2.71774 -0.00304 -0.03244 -0.02055 -0.04931 -2.76705 D64 0.00458 0.00008 0.00114 -0.00036 0.00068 0.00526 D65 2.09510 0.00019 0.04279 -0.01202 0.03107 2.12616 D66 -2.17532 0.00123 0.03613 0.00138 0.03772 -2.13760 D67 -2.08667 -0.00031 -0.04102 0.00877 -0.03274 -2.11941 D68 0.00385 -0.00019 0.00063 -0.00290 -0.00236 0.00149 D69 2.01662 0.00085 -0.00603 0.01050 0.00429 2.02091 D70 2.17564 -0.00113 -0.03633 -0.00296 -0.03955 2.13609 D71 -2.01703 -0.00102 0.00533 -0.01462 -0.00917 -2.02620 D72 -0.00426 0.00002 -0.00134 -0.00122 -0.00252 -0.00677 D73 0.01521 0.00002 0.00406 -0.00396 -0.00005 0.01516 D74 -3.12378 0.00367 0.06810 0.07429 0.13604 -2.98775 D75 3.13685 -0.00365 -0.06440 -0.07457 -0.13273 3.00412 D76 -0.00214 0.00000 -0.00036 0.00369 0.00335 0.00121 D77 2.16385 -0.00183 -0.03945 -0.02020 -0.05924 2.10461 D78 -1.90214 -0.00182 -0.03429 -0.02994 -0.06414 -1.96628 D79 0.10761 -0.00104 -0.02204 -0.01784 -0.03912 0.06850 D80 -1.95788 -0.00195 -0.01499 -0.02754 -0.04265 -2.00053 D81 2.08923 -0.00052 -0.02488 -0.00093 -0.02609 2.06314 D82 0.04886 -0.00132 0.00450 -0.02386 -0.02052 0.02834 Item Value Threshold Converged? Maximum Force 0.011449 0.000450 NO RMS Force 0.002589 0.000300 NO Maximum Displacement 0.239841 0.001800 NO RMS Displacement 0.047998 0.001200 NO Predicted change in Energy=-7.460230D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625614 -0.751224 -0.982630 2 6 0 -1.160742 -1.370974 0.142022 3 6 0 -1.106578 1.346152 0.150679 4 6 0 0.613697 0.685797 -1.051231 5 1 0 0.576872 -1.428809 -1.804382 6 1 0 0.336075 1.342475 -1.848288 7 6 0 -0.750102 -0.796021 1.472301 8 1 0 -1.455715 -1.154274 2.256545 9 1 0 0.243669 -1.204564 1.748052 10 6 0 -0.715276 0.746838 1.476347 11 1 0 -1.404950 1.125741 2.265676 12 1 0 0.289537 1.112168 1.759633 13 1 0 -0.956169 2.413958 0.061897 14 1 0 -1.030836 -2.440867 0.035027 15 6 0 -2.052170 0.704435 -0.655763 16 1 0 -2.653995 1.274700 -1.361384 17 6 0 -2.075417 -0.690313 -0.668960 18 1 0 -2.691753 -1.231709 -1.382153 19 6 0 2.348084 0.066982 0.348465 20 1 0 3.383117 -0.010682 -0.005083 21 1 0 2.213412 0.209025 1.427802 22 8 0 1.720683 1.177710 -0.341358 23 8 0 1.633401 -1.126741 -0.047767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.946839 2.717679 0.000000 4 C 1.438707 2.966950 2.200000 0.000000 5 H 1.066196 2.609814 3.789020 2.245028 0.000000 6 H 2.284025 3.683015 2.465184 1.069392 2.782072 7 C 2.814478 1.506266 2.542177 3.228614 3.591369 8 H 3.871258 2.145968 3.287659 4.313898 4.549495 9 H 2.794285 2.139952 3.298624 3.397996 3.575066 10 C 3.176279 2.542438 1.506549 2.856318 4.143220 11 H 4.265875 3.286812 2.147282 3.907731 5.197953 12 H 3.332444 3.299389 2.143039 2.861438 4.386494 13 H 3.689370 3.791303 1.081996 2.586518 4.538730 14 H 2.575722 1.083049 3.789541 3.696008 2.644316 15 C 3.065340 2.395501 1.398676 2.695104 3.575180 16 H 3.873455 3.389634 2.164703 3.334788 4.236001 17 C 2.719865 1.399149 2.399510 3.044855 2.978119 18 H 3.375709 2.164832 3.392303 3.835667 3.301671 19 C 2.325549 3.797656 3.689185 2.313046 3.163753 20 H 3.017917 4.745385 4.692826 3.041249 3.622647 21 H 3.041934 3.941388 3.734492 2.988646 3.975899 22 O 2.308937 3.877119 2.874696 1.404035 3.200419 23 O 1.424997 2.811210 3.696223 2.309120 2.072003 6 7 8 9 10 6 H 0.000000 7 C 4.096249 0.000000 8 H 5.127760 1.114124 0.000000 9 H 4.407904 1.109291 1.774541 0.000000 10 C 3.537418 1.543258 2.184304 2.191203 0.000000 11 H 4.472455 2.179780 2.280599 2.901069 1.114566 12 H 3.615564 2.191939 2.903375 2.317216 1.106059 13 H 2.542987 3.512217 4.218804 4.168505 2.199543 14 H 4.441734 2.202290 2.602112 2.467237 3.512612 15 C 2.744617 2.911254 3.506009 3.833207 2.516938 16 H 3.030213 3.992801 4.519425 4.920548 3.477066 17 C 3.367245 2.520442 3.026197 3.388887 2.918515 18 H 4.001431 3.479617 3.843684 4.291342 3.999016 19 C 3.240492 3.406837 4.427315 2.829177 3.334442 20 H 3.809581 4.459027 5.462330 3.788795 4.423268 21 H 3.942317 3.129619 4.000986 2.445544 2.978055 22 O 2.053077 3.645511 4.719826 3.496060 3.069789 23 O 3.319934 2.846238 3.853991 2.272087 3.368903 11 12 13 14 15 11 H 0.000000 12 H 1.768489 0.000000 13 H 2.591824 2.475631 0.000000 14 H 4.223322 4.164338 4.855474 0.000000 15 C 3.021788 3.388801 2.153770 3.378348 0.000000 16 H 3.838993 4.293197 2.491235 4.288361 1.088713 17 C 3.515632 3.839272 3.379848 2.156660 1.395004 18 H 4.529910 4.924699 4.288172 2.495818 2.164569 19 C 4.345336 2.705813 4.063067 4.219555 4.558185 20 H 5.419722 3.734334 4.971194 5.038887 5.520608 21 H 3.825565 2.151063 4.095567 4.414396 4.773034 22 O 4.070493 2.542958 2.975981 4.561427 3.815397 23 O 4.433653 3.175749 4.387990 2.971858 4.160084 16 17 18 19 20 16 H 0.000000 17 C 2.162286 0.000000 18 H 2.506779 1.087025 0.000000 19 C 5.422450 4.601740 5.484669 0.000000 20 H 6.319690 5.540597 6.347540 1.096503 0.000000 21 H 5.710242 4.857908 5.833712 1.096942 1.862697 22 O 4.493069 4.243490 5.134018 1.450243 2.071000 23 O 5.086676 3.785720 4.527534 1.446633 2.075793 21 22 23 21 H 0.000000 22 O 2.076309 0.000000 23 O 2.073159 2.324717 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 0.653049 -0.561601 -1.116038 2 6 0 -1.183776 -1.325614 -0.176699 3 6 0 -1.041995 1.331422 0.376326 4 6 0 0.689596 0.859727 -0.896112 5 1 0 0.605868 -1.059701 -2.057549 6 1 0 0.456214 1.671867 -1.551522 7 6 0 -0.792861 -1.042802 1.250200 8 1 0 -1.531777 -1.523382 1.931608 9 1 0 0.178902 -1.534942 1.459971 10 6 0 -0.708262 0.465958 1.563459 11 1 0 -1.407550 0.705640 2.397610 12 1 0 0.299356 0.729732 1.935608 13 1 0 -0.854645 2.389139 0.506135 14 1 0 -1.085556 -2.356878 -0.492676 15 6 0 -1.984467 0.898939 -0.562290 16 1 0 -2.547155 1.620378 -1.152379 17 6 0 -2.052444 -0.463392 -0.854643 18 1 0 -2.665381 -0.828513 -1.674776 19 6 0 2.362422 -0.089803 0.388499 20 1 0 3.404063 -0.134173 0.048888 21 1 0 2.201683 -0.160566 1.471290 22 8 0 1.791219 1.158703 -0.078583 23 8 0 1.621082 -1.153155 -0.253719 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8760955 1.0781335 1.0110668 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7129328062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999750 0.020459 -0.008199 -0.003655 Ang= 2.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.123355626295E-02 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 1.0000 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 0.003965765 0.032763252 0.010465451 2 6 -0.000294076 0.006681330 -0.008760836 3 6 -0.004173846 -0.005912326 -0.006023162 4 6 0.001275030 -0.030722197 0.003678885 5 1 -0.009043088 -0.005584562 0.003567225 6 1 -0.002710903 0.001362494 0.001491781 7 6 0.000644943 0.000637668 -0.001045627 8 1 0.001072728 0.000261866 -0.002951083 9 1 0.000778702 0.000046839 0.001174634 10 6 0.000551341 -0.001117895 -0.001246247 11 1 0.000787276 0.000034965 -0.003072582 12 1 0.001165860 -0.000091163 0.000980177 13 1 0.001960011 0.002689493 -0.000180864 14 1 0.001514755 -0.002439161 -0.000179996 15 6 0.004540311 0.011163163 0.003144119 16 1 0.001180898 -0.000838843 0.000091813 17 6 0.004483365 -0.011319977 0.004055902 18 1 0.001113144 0.000825117 -0.000152828 19 6 -0.002148133 -0.000649496 0.000701018 20 1 0.001013425 0.000760202 -0.000054704 21 1 0.000455264 -0.000656514 0.000860629 22 8 -0.004670095 0.004255075 0.001344553 23 8 -0.003462679 -0.002149329 -0.007888259 ------------------------------------------------------------------- Cartesian Forces: Max 0.032763252 RMS 0.006601050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021479459 RMS 0.002834772 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.67D-03 DEPred=-7.46D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 6.17D-01 DXNew= 1.4270D+00 1.8500D+00 Trust test= 1.30D+00 RLast= 6.17D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00751 0.01105 0.01129 0.01567 0.02044 Eigenvalues --- 0.02186 0.02265 0.02378 0.03375 0.03695 Eigenvalues --- 0.03740 0.04084 0.04639 0.04928 0.05123 Eigenvalues --- 0.05338 0.05687 0.06972 0.07199 0.07480 Eigenvalues --- 0.07665 0.08276 0.08593 0.08740 0.08983 Eigenvalues --- 0.09996 0.10506 0.10750 0.11336 0.11622 Eigenvalues --- 0.11672 0.12733 0.13130 0.15386 0.15577 Eigenvalues --- 0.16037 0.20050 0.21395 0.25908 0.30134 Eigenvalues --- 0.31238 0.32384 0.32908 0.32927 0.32942 Eigenvalues --- 0.33159 0.33161 0.33281 0.33290 0.33594 Eigenvalues --- 0.33762 0.33793 0.34381 0.34953 0.36215 Eigenvalues --- 0.36225 0.36715 0.46764 0.49699 0.53761 Eigenvalues --- 0.634181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.85173409D-03 EMin= 7.50920031D-03 Quartic linear search produced a step of 0.86120. Iteration 1 RMS(Cart)= 0.05024112 RMS(Int)= 0.00577470 Iteration 2 RMS(Cart)= 0.00565929 RMS(Int)= 0.00258476 Iteration 3 RMS(Cart)= 0.00007138 RMS(Int)= 0.00258386 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00258386 Iteration 1 RMS(Cart)= 0.00007748 RMS(Int)= 0.00002062 Iteration 2 RMS(Cart)= 0.00001389 RMS(Int)= 0.00002247 Iteration 3 RMS(Cart)= 0.00000376 RMS(Int)= 0.00002354 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00002386 Iteration 5 RMS(Cart)= 0.00000028 RMS(Int)= 0.00002395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.01079 0.00000 0.00000 0.00000 4.15740 R2 2.71876 -0.02148 -0.00985 -0.05832 -0.06884 2.64992 R3 2.01482 0.00121 -0.01829 0.01118 -0.00711 2.00771 R4 2.69285 -0.00589 0.00372 -0.01279 -0.00888 2.68397 R5 2.84643 -0.00181 -0.00550 0.00045 -0.00525 2.84118 R6 2.04667 0.00261 0.00483 0.00680 0.01163 2.05830 R7 2.64401 -0.00856 -0.02534 -0.03186 -0.05621 2.58780 R8 4.15740 -0.00787 0.00000 0.00000 0.00000 4.15740 R9 2.84697 -0.00244 -0.00628 0.00020 -0.00707 2.83990 R10 2.04468 0.00294 0.00621 0.00753 0.01374 2.05842 R11 2.64311 -0.00818 -0.02328 -0.03284 -0.05472 2.58839 R12 2.02086 0.00043 -0.01882 0.00784 -0.01098 2.00988 R13 2.65324 -0.00111 0.00503 0.00063 0.00564 2.65889 R14 2.10539 -0.00284 -0.01217 -0.00546 -0.01762 2.08777 R15 2.09626 0.00097 0.00750 0.00186 0.00937 2.10562 R16 2.91633 -0.00126 0.01331 -0.01581 -0.00404 2.91230 R17 2.10623 -0.00265 -0.01119 -0.00495 -0.01614 2.09008 R18 2.09015 0.00128 0.00642 0.00353 0.00995 2.10010 R19 2.05737 -0.00115 0.00123 -0.00425 -0.00302 2.05435 R20 2.63618 0.00504 0.03235 0.01635 0.05125 2.68743 R21 2.05418 -0.00094 0.00054 -0.00312 -0.00258 2.05160 R22 2.07209 0.00092 0.00549 0.00155 0.00704 2.07913 R23 2.07292 0.00071 0.00753 -0.00078 0.00676 2.07968 R24 2.74056 -0.00120 0.00239 0.00207 0.00418 2.74474 R25 2.73374 -0.00150 -0.00285 0.00605 0.00304 2.73678 A1 1.87447 0.00322 0.00282 0.00638 0.00899 1.88345 A2 1.74960 -0.00563 -0.11210 -0.07683 -0.18205 1.56756 A3 1.73619 -0.00190 0.03604 0.01413 0.05067 1.78686 A4 2.21135 0.00175 0.05772 0.03618 0.08434 2.29569 A5 1.87586 0.00298 0.01175 0.01181 0.01968 1.89554 A6 1.95034 -0.00179 -0.00585 -0.00352 -0.01378 1.93656 A7 1.69369 -0.00226 -0.01991 -0.00511 -0.02422 1.66947 A8 1.70156 0.00135 -0.05717 0.00502 -0.05255 1.64901 A9 1.66842 -0.00042 0.00169 -0.01302 -0.01081 1.65761 A10 2.01708 -0.00021 -0.00313 -0.00063 -0.00906 2.00803 A11 2.09952 0.00143 0.02600 0.00328 0.02830 2.12782 A12 2.09639 -0.00068 0.01039 0.00270 0.01093 2.10732 A13 1.72969 -0.00260 -0.01177 -0.01331 -0.02452 1.70518 A14 1.71398 0.00157 -0.05564 0.00040 -0.05525 1.65873 A15 1.64680 -0.00063 -0.00154 -0.00775 -0.00921 1.63759 A16 2.01383 -0.00014 -0.00513 -0.00181 -0.01171 2.00212 A17 2.09489 0.00164 0.02498 0.00502 0.02916 2.12405 A18 2.09377 -0.00080 0.01247 0.00563 0.01574 2.10951 A19 1.85484 0.00203 -0.00759 0.00768 0.00059 1.85543 A20 2.27975 0.00004 0.06759 0.00719 0.06889 2.34864 A21 1.89579 0.00328 0.00702 0.01390 0.01636 1.91216 A22 1.59068 -0.00272 -0.06084 -0.04266 -0.09983 1.49084 A23 1.80815 -0.00340 -0.04113 -0.02170 -0.06186 1.74629 A24 1.94591 -0.00132 -0.00388 0.01224 -0.00421 1.94170 A25 1.90315 -0.00111 0.01919 -0.01177 0.00702 1.91017 A26 1.89990 0.00123 -0.01787 0.02232 0.00389 1.90378 A27 1.97151 -0.00056 -0.00794 0.00096 -0.00608 1.96543 A28 1.84832 -0.00007 0.00161 -0.00210 -0.00014 1.84818 A29 1.91125 0.00139 0.01363 -0.00708 0.00668 1.91794 A30 1.92552 -0.00085 -0.00716 -0.00256 -0.01090 1.91461 A31 1.97092 -0.00061 -0.00529 0.00276 -0.00243 1.96849 A32 1.90415 -0.00143 0.01570 -0.01335 0.00225 1.90639 A33 1.90703 0.00128 -0.01760 0.01880 0.00089 1.90792 A34 1.90473 0.00168 0.01399 -0.00466 0.00954 1.91427 A35 1.92985 -0.00092 -0.00624 -0.00474 -0.01171 1.91814 A36 1.84260 0.00004 0.00088 0.00078 0.00188 1.84448 A37 2.10260 0.00056 0.02096 0.00239 0.01759 2.12020 A38 2.06626 -0.00075 -0.00807 0.00061 -0.00791 2.05835 A39 2.10407 0.00001 -0.02157 -0.00116 -0.02759 2.07648 A40 2.06010 -0.00059 -0.00698 0.00305 -0.00516 2.05494 A41 2.10442 0.00059 0.02128 0.00213 0.01726 2.12168 A42 2.11019 -0.00016 -0.02158 -0.00428 -0.03064 2.07955 A43 2.02898 -0.00051 -0.00713 -0.00149 -0.00848 2.02050 A44 1.88519 -0.00030 0.02414 -0.00882 0.01577 1.90097 A45 1.89608 0.00186 -0.02966 0.01529 -0.01531 1.88077 A46 1.89203 0.00219 -0.01762 0.00661 -0.01053 1.88150 A47 1.89199 0.00010 0.02131 -0.00290 0.02028 1.91228 A48 1.86292 -0.00369 0.01025 -0.00965 -0.00120 1.86171 A49 1.88941 -0.00224 -0.00442 -0.00610 -0.01261 1.87680 A50 1.88770 0.00000 -0.00688 -0.00094 -0.00943 1.87827 D1 -1.16535 -0.00088 -0.02750 0.01305 -0.01263 -1.17797 D2 3.07480 -0.00046 -0.00536 0.01374 0.01006 3.08486 D3 0.95558 0.00006 -0.00427 0.01277 0.00991 0.96549 D4 2.78129 -0.00131 -0.02503 0.01342 -0.01640 2.76488 D5 0.73825 -0.00089 -0.00288 0.01411 0.00629 0.74453 D6 -1.38098 -0.00036 -0.00179 0.01315 0.00613 -1.37484 D7 0.78598 0.00259 0.00002 0.03360 0.03397 0.81995 D8 -1.25706 0.00300 0.02217 0.03429 0.05666 -1.20040 D9 2.90690 0.00353 0.02326 0.03332 0.05651 2.96341 D10 0.07484 0.00023 0.01381 -0.01467 -0.00143 0.07341 D11 -1.77733 0.00211 0.06747 0.03479 0.10772 -1.66961 D12 2.01052 -0.00125 -0.03391 -0.02973 -0.06477 1.94575 D13 2.13045 -0.00341 -0.10053 -0.09291 -0.20059 1.92986 D14 0.27829 -0.00152 -0.04687 -0.04345 -0.09145 0.18684 D15 -2.21705 -0.00489 -0.14825 -0.10797 -0.26394 -2.48099 D16 -1.77929 -0.00022 -0.03245 -0.03823 -0.07199 -1.85129 D17 2.65172 0.00166 0.02121 0.01124 0.03715 2.68887 D18 0.15638 -0.00170 -0.08017 -0.05329 -0.13534 0.02105 D19 -2.06223 -0.00204 0.03934 0.02473 0.06326 -1.99897 D20 -0.11200 0.00162 0.05951 0.04103 0.10208 -0.00992 D21 2.38640 0.00561 0.14910 0.10472 0.24642 2.63282 D22 -2.97198 -0.00084 0.03690 -0.02142 0.01493 -2.95704 D23 -0.96316 -0.00086 0.03975 -0.01817 0.02072 -0.94244 D24 1.18198 -0.00144 0.01130 -0.00461 0.00547 1.18745 D25 -1.19498 -0.00051 -0.03970 -0.01850 -0.05794 -1.25291 D26 0.81384 -0.00053 -0.03684 -0.01526 -0.05215 0.76169 D27 2.95898 -0.00112 -0.06530 -0.00169 -0.06740 2.89158 D28 1.55342 0.00072 0.04048 -0.00365 0.03688 1.59030 D29 -2.72095 0.00070 0.04333 -0.00040 0.04267 -2.67828 D30 -0.57581 0.00012 0.01488 0.01316 0.02742 -0.54839 D31 -1.17811 0.00238 -0.00034 0.00220 0.00189 -1.17622 D32 1.82528 0.00104 -0.11720 0.00922 -0.10973 1.71555 D33 0.59391 -0.00023 -0.01689 -0.01112 -0.02780 0.56611 D34 -2.68589 -0.00157 -0.13375 -0.00410 -0.13942 -2.82530 D35 -2.95870 0.00119 0.06341 0.00367 0.06818 -2.89052 D36 0.04469 -0.00015 -0.05345 0.01069 -0.04344 0.00125 D37 1.03268 0.00081 0.00201 0.01249 0.01404 1.04672 D38 -2.92628 0.00033 0.04643 0.00473 0.05019 -2.87609 D39 -0.96370 -0.00219 0.01590 0.00326 0.02142 -0.94229 D40 3.08343 0.00043 -0.02273 0.00744 -0.01540 3.06803 D41 -0.87552 -0.00006 0.02169 -0.00032 0.02075 -0.85477 D42 1.08706 -0.00258 -0.00883 -0.00179 -0.00802 1.07903 D43 -1.08554 -0.00025 -0.02116 0.01162 -0.00954 -1.09508 D44 1.23869 -0.00073 0.02326 0.00386 0.02661 1.26531 D45 -3.08192 -0.00325 -0.00727 0.00240 -0.00216 -3.08408 D46 -1.18108 0.00163 -0.01407 0.00150 -0.01120 -1.19229 D47 2.98087 0.00092 -0.03926 0.01506 -0.02334 2.95753 D48 0.97444 0.00096 -0.03954 0.01120 -0.02730 0.94714 D49 -2.99013 0.00124 0.05802 0.00857 0.06658 -2.92355 D50 1.17183 0.00053 0.03284 0.02213 0.05444 1.22627 D51 -0.83460 0.00058 0.03256 0.01827 0.05048 -0.78412 D52 0.57217 -0.00027 -0.01610 -0.01455 -0.03027 0.54190 D53 -1.54906 -0.00098 -0.04129 -0.00099 -0.04242 -1.59147 D54 2.72769 -0.00094 -0.04157 -0.00486 -0.04637 2.68132 D55 -1.80194 -0.00144 0.12331 -0.01456 0.10989 -1.69205 D56 1.18715 -0.00275 0.00865 -0.00111 0.00700 1.19414 D57 2.68114 0.00165 0.13262 0.00475 0.13872 2.81986 D58 -0.61295 0.00034 0.01796 0.01820 0.03583 -0.57712 D59 -0.02050 -0.00013 0.06000 -0.01765 0.04225 0.02176 D60 2.96859 -0.00144 -0.05466 -0.00420 -0.06064 2.90795 D61 -0.13899 0.00125 0.07122 0.04533 0.11541 -0.02358 D62 1.82784 0.00328 0.04592 0.04949 0.09370 1.92154 D63 -2.76705 -0.00158 -0.04247 -0.00368 -0.04188 -2.80893 D64 0.00526 0.00010 0.00059 0.00017 0.00069 0.00595 D65 2.12616 -0.00095 0.02675 -0.01830 0.00873 2.13489 D66 -2.13760 -0.00044 0.03248 -0.02276 0.00986 -2.12773 D67 -2.11941 0.00091 -0.02820 0.01967 -0.00896 -2.12837 D68 0.00149 -0.00014 -0.00203 0.00120 -0.00092 0.00057 D69 2.02091 0.00037 0.00370 -0.00327 0.00022 2.02113 D70 2.13609 0.00067 -0.03406 0.02785 -0.00638 2.12971 D71 -2.02620 -0.00038 -0.00790 0.00937 0.00166 -2.02454 D72 -0.00677 0.00013 -0.00217 0.00491 0.00280 -0.00398 D73 0.01516 -0.00012 -0.00004 -0.00461 -0.00477 0.01039 D74 -2.98775 0.00116 0.11715 -0.01219 0.10016 -2.88759 D75 3.00412 -0.00138 -0.11431 0.00918 -0.10097 2.90315 D76 0.00121 -0.00010 0.00288 0.00160 0.00396 0.00517 D77 2.10461 -0.00050 -0.05102 -0.01239 -0.06215 2.04246 D78 -1.96628 0.00010 -0.05523 -0.01571 -0.06927 -2.03555 D79 0.06850 -0.00060 -0.03369 -0.02081 -0.05154 0.01695 D80 -2.00053 0.00017 -0.03673 -0.00692 -0.04283 -2.04336 D81 2.06314 -0.00051 -0.02247 -0.01339 -0.03543 2.02771 D82 0.02834 -0.00119 -0.01767 -0.01461 -0.03272 -0.00438 Item Value Threshold Converged? Maximum Force 0.022087 0.000450 NO RMS Force 0.002637 0.000300 NO Maximum Displacement 0.325006 0.001800 NO RMS Displacement 0.052590 0.001200 NO Predicted change in Energy=-6.169716D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603860 -0.731206 -0.967727 2 6 0 -1.182698 -1.362083 0.150401 3 6 0 -1.130116 1.338614 0.149460 4 6 0 0.595043 0.669162 -1.040354 5 1 0 0.404886 -1.475802 -1.698994 6 1 0 0.263865 1.377041 -1.761766 7 6 0 -0.741399 -0.790816 1.469258 8 1 0 -1.413486 -1.150207 2.269080 9 1 0 0.269272 -1.188302 1.718449 10 6 0 -0.707352 0.749925 1.465951 11 1 0 -1.364064 1.138709 2.266492 12 1 0 0.315021 1.106262 1.716596 13 1 0 -0.917770 2.400993 0.036481 14 1 0 -0.991931 -2.426729 0.021954 15 6 0 -2.044923 0.715191 -0.657136 16 1 0 -2.568945 1.253541 -1.442884 17 6 0 -2.068920 -0.706723 -0.662238 18 1 0 -2.605068 -1.223730 -1.452116 19 6 0 2.330157 0.064264 0.353953 20 1 0 3.366336 0.031780 -0.014528 21 1 0 2.212827 0.155824 1.444361 22 8 0 1.646287 1.187812 -0.262150 23 8 0 1.659579 -1.133716 -0.107095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.922146 2.701209 0.000000 4 C 1.402278 2.950290 2.200000 0.000000 5 H 1.062433 2.440003 3.700534 2.251851 0.000000 6 H 2.278333 3.640292 2.365892 1.063582 2.857016 7 C 2.784271 1.503487 2.535239 3.196211 3.438167 8 H 3.836947 2.141718 3.281359 4.277458 4.376997 9 H 2.745255 2.144106 3.287144 3.341749 3.432195 10 C 3.136210 2.533220 1.502809 2.825654 4.025893 11 H 4.222497 3.280960 2.139280 3.872183 5.068523 12 H 3.265778 3.284639 2.144370 2.805395 4.282684 13 H 3.624150 3.774109 1.089267 2.539176 4.448688 14 H 2.529983 1.089203 3.770035 3.637517 2.411850 15 C 3.033906 2.389689 1.369718 2.668033 3.447822 16 H 3.772491 3.361804 2.147795 3.242584 4.044573 17 C 2.690293 1.369405 2.392407 3.022041 2.790351 18 H 3.282443 2.147170 3.362460 3.740762 3.030563 19 C 2.315105 3.796847 3.693139 2.306645 3.208281 20 H 3.020267 4.760647 4.685381 3.023018 3.725643 21 H 3.032122 3.938015 3.775054 3.009077 3.976372 22 O 2.295021 3.830837 2.810797 1.407022 3.271152 23 O 1.420297 2.863039 3.736394 2.292286 2.055583 6 7 8 9 10 6 H 0.000000 7 C 4.018665 0.000000 8 H 5.044622 1.104798 0.000000 9 H 4.323529 1.114247 1.770966 0.000000 10 C 3.428512 1.541120 2.180399 2.185011 0.000000 11 H 4.351300 2.178614 2.289451 2.895361 1.106024 12 H 3.489260 2.185430 2.895622 2.295020 1.111326 13 H 2.382945 3.503084 4.223891 4.137767 2.194012 14 H 4.384900 2.198560 2.618548 2.449985 3.501035 15 C 2.643626 2.913552 3.527203 3.823897 2.509543 16 H 2.853375 3.999986 4.570751 4.900214 3.490054 17 C 3.315557 2.512501 3.036264 3.371458 2.916313 18 H 3.884672 3.492148 3.908014 4.279669 4.001469 19 C 3.235616 3.377799 4.376930 2.770923 3.306529 20 H 3.806297 4.444297 5.427583 3.752814 4.393460 21 H 3.945766 3.102290 3.941577 2.378909 2.980079 22 O 2.048352 3.551589 4.608217 3.385979 2.952574 23 O 3.315095 2.892605 3.884612 2.295331 3.409537 11 12 13 14 15 11 H 0.000000 12 H 1.767135 0.000000 13 H 2.601055 2.453343 0.000000 14 H 4.229514 4.130613 4.828314 0.000000 15 C 3.031591 3.369997 2.143247 3.382546 0.000000 16 H 3.901845 4.280335 2.496306 4.263463 1.087115 17 C 3.532691 3.824780 3.386924 2.141599 1.422125 18 H 4.577036 4.898624 4.266323 2.494454 2.169140 19 C 4.296452 2.646380 4.013741 4.165518 4.537327 20 H 5.367032 3.669036 4.895849 5.004007 5.491970 21 H 3.799488 2.139886 4.101652 4.354687 4.780965 22 O 3.931749 2.386284 2.852258 4.483951 3.742248 23 O 4.465451 3.186092 4.376929 2.952802 4.176642 16 17 18 19 20 16 H 0.000000 17 C 2.168425 0.000000 18 H 2.477552 1.085660 0.000000 19 C 5.352028 4.580278 5.410847 0.000000 20 H 6.225790 5.523308 6.269022 1.100228 0.000000 21 H 5.692672 4.849238 5.788339 1.100517 1.863954 22 O 4.377971 4.189522 5.030465 1.452453 2.087174 23 O 5.036243 3.793707 4.472628 1.448239 2.068809 21 22 23 21 H 0.000000 22 O 2.073197 0.000000 23 O 2.091892 2.326738 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 0.630250 -0.631672 -1.059613 2 6 0 -1.186851 -1.337377 -0.039748 3 6 0 -1.064249 1.343233 0.269807 4 6 0 0.658721 0.767522 -0.971133 5 1 0 0.421828 -1.281972 -1.873514 6 1 0 0.355682 1.562088 -1.609913 7 6 0 -0.748555 -0.933065 1.340433 8 1 0 -1.440366 -1.363157 2.086756 9 1 0 0.248048 -1.383893 1.552763 10 6 0 -0.674526 0.596423 1.514324 11 1 0 -1.331577 0.908808 2.347384 12 1 0 0.353302 0.893696 1.814731 13 1 0 -0.822935 2.405368 0.281693 14 1 0 -1.022055 -2.385135 -0.287558 15 6 0 -1.984051 0.841421 -0.612393 16 1 0 -2.483387 1.480263 -1.336522 17 6 0 -2.044840 -0.569377 -0.780895 18 1 0 -2.583609 -0.977760 -1.630371 19 6 0 2.358774 -0.040106 0.362347 20 1 0 3.398595 -0.058472 0.003270 21 1 0 2.229294 -0.070777 1.454789 22 8 0 1.712564 1.164814 -0.127756 23 8 0 1.663580 -1.158697 -0.240029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8900403 1.0949370 1.0244420 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3473657615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999156 0.040085 -0.006708 -0.005929 Ang= 4.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.539008607558E-02 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9999 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 0.019157385 0.026470171 -0.005493341 2 6 -0.007003791 -0.009763029 0.007004213 3 6 -0.011296256 0.010732746 0.008884232 4 6 0.013355044 -0.024544291 -0.001839286 5 1 -0.005881917 -0.004350808 0.000324035 6 1 -0.002183348 0.001370684 -0.002648425 7 6 0.005001384 0.001026545 -0.001092630 8 1 -0.001861311 -0.001049020 -0.000074394 9 1 -0.001579969 -0.000217523 0.000849022 10 6 0.004103523 -0.001599296 -0.000448941 11 1 -0.001723367 0.001078638 -0.000212359 12 1 -0.000890126 0.000449431 0.000904738 13 1 -0.000492092 0.001456021 0.001027582 14 1 -0.001089296 -0.001605500 0.001673624 15 6 -0.001043587 0.000708068 -0.004895046 16 1 -0.001697512 0.000087211 0.001416511 17 6 -0.000295627 -0.000259616 -0.004461971 18 1 -0.001886865 -0.000157836 0.001052639 19 6 0.001037875 0.000148074 0.001350750 20 1 -0.000690067 0.001359382 0.000193816 21 1 0.000039555 -0.001537292 -0.001086158 22 8 0.000585737 0.001400645 -0.000232406 23 8 -0.003665374 -0.001203402 -0.002196205 ------------------------------------------------------------------- Cartesian Forces: Max 0.026470171 RMS 0.006163510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015357635 RMS 0.002251009 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.62D-03 DEPred=-6.17D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 7.12D-01 DXNew= 2.4000D+00 2.1349D+00 Trust test= 1.07D+00 RLast= 7.12D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00753 0.01094 0.01114 0.01719 0.02026 Eigenvalues --- 0.02051 0.02322 0.02396 0.03304 0.03498 Eigenvalues --- 0.03744 0.04337 0.04369 0.04662 0.05110 Eigenvalues --- 0.05335 0.05538 0.07124 0.07375 0.07526 Eigenvalues --- 0.07825 0.08240 0.08540 0.08688 0.08762 Eigenvalues --- 0.09986 0.10783 0.10892 0.11340 0.11535 Eigenvalues --- 0.11680 0.12919 0.13239 0.14856 0.15337 Eigenvalues --- 0.15983 0.20122 0.21335 0.25924 0.29625 Eigenvalues --- 0.31257 0.32593 0.32908 0.32938 0.32990 Eigenvalues --- 0.33158 0.33173 0.33290 0.33529 0.33691 Eigenvalues --- 0.33761 0.33879 0.34584 0.36000 0.36215 Eigenvalues --- 0.36340 0.36930 0.44093 0.49621 0.53864 Eigenvalues --- 0.612271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.32806348D-03 EMin= 7.52863515D-03 Quartic linear search produced a step of 0.13047. Iteration 1 RMS(Cart)= 0.01770977 RMS(Int)= 0.00057688 Iteration 2 RMS(Cart)= 0.00042996 RMS(Int)= 0.00038974 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00038974 Iteration 1 RMS(Cart)= 0.00001058 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.01252 0.00000 0.00000 0.00000 4.15740 R2 2.64992 -0.01257 -0.00898 -0.02701 -0.03607 2.61385 R3 2.00771 0.00393 -0.00093 0.01231 0.01138 2.01909 R4 2.68397 -0.00273 -0.00116 -0.00607 -0.00715 2.67683 R5 2.84118 0.00110 -0.00069 0.00315 0.00246 2.84364 R6 2.05830 0.00118 0.00152 0.00428 0.00580 2.06410 R7 2.58780 0.00465 -0.00733 0.01504 0.00779 2.59559 R8 4.15740 0.01536 0.00000 0.00000 0.00000 4.15740 R9 2.83990 0.00158 -0.00092 0.00462 0.00354 2.84344 R10 2.05842 0.00122 0.00179 0.00447 0.00627 2.06468 R11 2.58839 0.00440 -0.00714 0.01453 0.00764 2.59603 R12 2.00988 0.00339 -0.00143 0.01051 0.00908 2.01895 R13 2.65889 0.00127 0.00074 0.00305 0.00374 2.66263 R14 2.08777 0.00142 -0.00230 0.00419 0.00189 2.08965 R15 2.10562 -0.00117 0.00122 -0.00317 -0.00195 2.10367 R16 2.91230 0.00250 -0.00053 0.00820 0.00746 2.91976 R17 2.09008 0.00125 -0.00211 0.00368 0.00158 2.09166 R18 2.10010 -0.00047 0.00130 -0.00098 0.00032 2.10042 R19 2.05435 -0.00016 -0.00039 -0.00018 -0.00057 2.05378 R20 2.68743 0.00247 0.00669 0.01136 0.01840 2.70583 R21 2.05160 0.00024 -0.00034 0.00098 0.00065 2.05225 R22 2.07913 -0.00075 0.00092 -0.00177 -0.00086 2.07827 R23 2.07968 -0.00121 0.00088 -0.00310 -0.00222 2.07746 R24 2.74474 -0.00105 0.00054 0.00448 0.00493 2.74967 R25 2.73678 -0.00078 0.00040 0.00358 0.00396 2.74073 A1 1.88345 0.00172 0.00117 0.00513 0.00638 1.88983 A2 1.56756 -0.00282 -0.02375 -0.04851 -0.07087 1.49669 A3 1.78686 -0.00155 0.00661 0.00235 0.00903 1.79588 A4 2.29569 0.00087 0.01100 0.01812 0.02705 2.32275 A5 1.89554 0.00167 0.00257 0.00877 0.01058 1.90613 A6 1.93656 -0.00124 -0.00180 -0.00142 -0.00440 1.93216 A7 1.66947 -0.00119 -0.00316 -0.00326 -0.00637 1.66309 A8 1.64901 0.00176 -0.00686 0.01979 0.01298 1.66199 A9 1.65761 -0.00001 -0.00141 -0.00527 -0.00675 1.65085 A10 2.00803 0.00028 -0.00118 -0.00321 -0.00481 2.00321 A11 2.12782 -0.00046 0.00369 -0.00571 -0.00213 2.12570 A12 2.10732 0.00002 0.00143 0.00576 0.00715 2.11446 A13 1.70518 -0.00203 -0.00320 -0.00908 -0.01209 1.69309 A14 1.65873 0.00203 -0.00721 0.01479 0.00754 1.66628 A15 1.63759 0.00009 -0.00120 -0.00104 -0.00240 1.63520 A16 2.00212 0.00031 -0.00153 -0.00200 -0.00390 1.99822 A17 2.12405 -0.00022 0.00380 -0.00545 -0.00177 2.12228 A18 2.10951 -0.00011 0.00205 0.00609 0.00801 2.11752 A19 1.85543 0.00100 0.00008 0.01099 0.01102 1.86645 A20 2.34864 -0.00083 0.00899 -0.00423 0.00399 2.35263 A21 1.91216 0.00133 0.00213 0.00350 0.00524 1.91740 A22 1.49084 -0.00111 -0.01302 -0.02401 -0.03676 1.45408 A23 1.74629 -0.00070 -0.00807 -0.00060 -0.00858 1.73771 A24 1.94170 -0.00026 -0.00055 0.00708 0.00512 1.94682 A25 1.91017 -0.00155 0.00092 -0.01824 -0.01741 1.89276 A26 1.90378 0.00047 0.00051 0.00863 0.00901 1.91280 A27 1.96543 0.00058 -0.00079 0.00468 0.00403 1.96946 A28 1.84818 -0.00003 -0.00002 -0.00287 -0.00282 1.84536 A29 1.91794 0.00046 0.00087 -0.00095 -0.00008 1.91786 A30 1.91461 0.00003 -0.00142 0.00832 0.00667 1.92128 A31 1.96849 0.00049 -0.00032 0.00412 0.00382 1.97231 A32 1.90639 -0.00168 0.00029 -0.01681 -0.01650 1.88990 A33 1.90792 0.00061 0.00012 0.00715 0.00717 1.91509 A34 1.91427 0.00075 0.00124 0.00120 0.00243 1.91670 A35 1.91814 -0.00021 -0.00153 0.00618 0.00457 1.92271 A36 1.84448 0.00000 0.00025 -0.00240 -0.00213 1.84235 A37 2.12020 0.00059 0.00230 0.00676 0.00868 2.12887 A38 2.05835 -0.00034 -0.00103 0.00084 -0.00019 2.05816 A39 2.07648 -0.00008 -0.00360 -0.00055 -0.00450 2.07198 A40 2.05494 0.00018 -0.00067 0.00312 0.00226 2.05720 A41 2.12168 0.00031 0.00225 0.00594 0.00785 2.12954 A42 2.07955 -0.00030 -0.00400 -0.00198 -0.00628 2.07327 A43 2.02050 -0.00001 -0.00111 0.00041 -0.00069 2.01982 A44 1.90097 -0.00065 0.00206 -0.00638 -0.00422 1.89674 A45 1.88077 0.00170 -0.00200 0.00787 0.00571 1.88648 A46 1.88150 0.00184 -0.00137 0.00848 0.00713 1.88864 A47 1.91228 -0.00070 0.00265 -0.00838 -0.00544 1.90684 A48 1.86171 -0.00244 -0.00016 -0.00238 -0.00280 1.85891 A49 1.87680 -0.00098 -0.00165 -0.00517 -0.00719 1.86961 A50 1.87827 0.00042 -0.00123 -0.00434 -0.00565 1.87262 D1 -1.17797 0.00055 -0.00165 0.01532 0.01390 -1.16407 D2 3.08486 0.00016 0.00131 0.01609 0.01777 3.10263 D3 0.96549 -0.00013 0.00129 0.00804 0.00958 0.97507 D4 2.76488 0.00032 -0.00214 0.01556 0.01248 2.77736 D5 0.74453 -0.00007 0.00082 0.01633 0.01634 0.76088 D6 -1.37484 -0.00036 0.00080 0.00829 0.00816 -1.36668 D7 0.81995 0.00238 0.00443 0.02821 0.03256 0.85252 D8 -1.20040 0.00200 0.00739 0.02898 0.03643 -1.16397 D9 2.96341 0.00171 0.00737 0.02093 0.02825 2.99166 D10 0.07341 -0.00050 -0.00019 -0.01215 -0.01247 0.06094 D11 -1.66961 0.00049 0.01405 0.01381 0.02851 -1.64110 D12 1.94575 -0.00027 -0.00845 -0.00628 -0.01491 1.93084 D13 1.92986 -0.00234 -0.02617 -0.06709 -0.09456 1.83531 D14 0.18684 -0.00136 -0.01193 -0.04113 -0.05358 0.13326 D15 -2.48099 -0.00212 -0.03444 -0.06122 -0.09699 -2.57798 D16 -1.85129 -0.00032 -0.00939 -0.02143 -0.03116 -1.88245 D17 2.68887 0.00067 0.00485 0.00453 0.00982 2.69869 D18 0.02105 -0.00010 -0.01766 -0.01557 -0.03359 -0.01255 D19 -1.99897 -0.00172 0.00825 0.00061 0.00870 -1.99027 D20 -0.00992 0.00015 0.01332 0.01089 0.02448 0.01456 D21 2.63282 0.00232 0.03215 0.05337 0.08396 2.71678 D22 -2.95704 -0.00077 0.00195 -0.01527 -0.01342 -2.97046 D23 -0.94244 -0.00140 0.00270 -0.02396 -0.02143 -0.96387 D24 1.18745 -0.00064 0.00071 -0.00413 -0.00362 1.18383 D25 -1.25291 0.00066 -0.00756 0.00471 -0.00280 -1.25571 D26 0.76169 0.00003 -0.00680 -0.00398 -0.01081 0.75088 D27 2.89158 0.00079 -0.00879 0.01585 0.00699 2.89857 D28 1.59030 0.00011 0.00481 -0.00570 -0.00083 1.58947 D29 -2.67828 -0.00052 0.00557 -0.01439 -0.00884 -2.68712 D30 -0.54839 0.00024 0.00358 0.00544 0.00896 -0.53942 D31 -1.17622 0.00120 0.00025 0.00501 0.00529 -1.17094 D32 1.71555 0.00206 -0.01432 0.03687 0.02252 1.73807 D33 0.56611 -0.00032 -0.00363 -0.00341 -0.00706 0.55905 D34 -2.82530 0.00054 -0.01819 0.02845 0.01018 -2.81513 D35 -2.89052 -0.00087 0.00890 -0.01604 -0.00709 -2.89761 D36 0.00125 -0.00001 -0.00567 0.01582 0.01015 0.01140 D37 1.04672 -0.00005 0.00183 0.00618 0.00802 1.05474 D38 -2.87609 -0.00112 0.00655 -0.00434 0.00209 -2.87400 D39 -0.94229 -0.00155 0.00279 -0.00096 0.00220 -0.94008 D40 3.06803 0.00033 -0.00201 0.00550 0.00347 3.07150 D41 -0.85477 -0.00074 0.00271 -0.00501 -0.00247 -0.85724 D42 1.07903 -0.00117 -0.00105 -0.00164 -0.00235 1.07668 D43 -1.09508 0.00050 -0.00124 0.01348 0.01224 -1.08284 D44 1.26531 -0.00057 0.00347 0.00296 0.00630 1.27161 D45 -3.08408 -0.00100 -0.00028 0.00633 0.00642 -3.07766 D46 -1.19229 0.00108 -0.00146 0.00915 0.00782 -1.18447 D47 2.95753 0.00099 -0.00305 0.01686 0.01391 2.97144 D48 0.94714 0.00158 -0.00356 0.02506 0.02163 0.96877 D49 -2.92355 -0.00027 0.00869 -0.00258 0.00604 -2.91751 D50 1.22627 -0.00036 0.00710 0.00513 0.01213 1.23840 D51 -0.78412 0.00023 0.00659 0.01333 0.01985 -0.76427 D52 0.54190 -0.00018 -0.00395 0.00071 -0.00324 0.53865 D53 -1.59147 -0.00027 -0.00553 0.00842 0.00285 -1.58863 D54 2.68132 0.00032 -0.00605 0.01662 0.01057 2.69189 D55 -1.69205 -0.00271 0.01434 -0.04117 -0.02673 -1.71878 D56 1.19414 -0.00194 0.00091 -0.00990 -0.00894 1.18520 D57 2.81986 -0.00030 0.01810 -0.02862 -0.01049 2.80938 D58 -0.57712 0.00047 0.00467 0.00265 0.00730 -0.56983 D59 0.02176 -0.00028 0.00551 -0.02349 -0.01807 0.00368 D60 2.90795 0.00049 -0.00791 0.00778 -0.00029 2.90766 D61 -0.02358 -0.00001 0.01506 0.01401 0.02893 0.00535 D62 1.92154 0.00123 0.01223 0.02711 0.03901 1.96055 D63 -2.80893 -0.00029 -0.00546 0.00200 -0.00339 -2.81232 D64 0.00595 0.00005 0.00009 -0.00356 -0.00350 0.00246 D65 2.13489 -0.00123 0.00114 -0.02142 -0.02029 2.11460 D66 -2.12773 -0.00092 0.00129 -0.02009 -0.01883 -2.14656 D67 -2.12837 0.00131 -0.00117 0.01734 0.01612 -2.11225 D68 0.00057 0.00004 -0.00012 -0.00053 -0.00067 -0.00010 D69 2.02113 0.00034 0.00003 0.00080 0.00079 2.02192 D70 2.12971 0.00106 -0.00083 0.01655 0.01571 2.14542 D71 -2.02454 -0.00021 0.00022 -0.00132 -0.00108 -2.02562 D72 -0.00398 0.00009 0.00036 0.00001 0.00038 -0.00360 D73 0.01039 -0.00011 -0.00062 -0.00097 -0.00158 0.00882 D74 -2.88759 -0.00104 0.01307 -0.03319 -0.02029 -2.90788 D75 2.90315 0.00074 -0.01317 0.03059 0.01757 2.92072 D76 0.00517 -0.00018 0.00052 -0.00163 -0.00114 0.00403 D77 2.04246 0.00043 -0.00811 -0.00235 -0.01024 2.03223 D78 -2.03555 0.00121 -0.00904 -0.00038 -0.00913 -2.04468 D79 0.01695 0.00005 -0.00672 -0.00709 -0.01333 0.00363 D80 -2.04336 0.00098 -0.00559 0.00232 -0.00310 -2.04645 D81 2.02771 0.00030 -0.00462 0.00201 -0.00250 2.02520 D82 -0.00438 -0.00017 -0.00427 -0.00239 -0.00661 -0.01099 Item Value Threshold Converged? Maximum Force 0.011640 0.000450 NO RMS Force 0.001593 0.000300 NO Maximum Displacement 0.101289 0.001800 NO RMS Displacement 0.017773 0.001200 NO Predicted change in Energy=-1.376532D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.608987 -0.716264 -0.966901 2 6 0 -1.171955 -1.367985 0.148225 3 6 0 -1.131733 1.348979 0.142664 4 6 0 0.600635 0.665526 -1.028573 5 1 0 0.351286 -1.479705 -1.668576 6 1 0 0.248819 1.385382 -1.735313 7 6 0 -0.731784 -0.786694 1.464560 8 1 0 -1.416139 -1.149645 2.253682 9 1 0 0.273480 -1.184035 1.730664 10 6 0 -0.707388 0.758177 1.459841 11 1 0 -1.380893 1.146546 2.247684 12 1 0 0.306916 1.126147 1.726688 13 1 0 -0.916944 2.414728 0.034111 14 1 0 -0.976937 -2.436354 0.031535 15 6 0 -2.042199 0.717562 -0.669480 16 1 0 -2.580856 1.247144 -1.450858 17 6 0 -2.059766 -0.714191 -0.670871 18 1 0 -2.607306 -1.229762 -1.454317 19 6 0 2.341400 0.053232 0.351434 20 1 0 3.374502 0.045059 -0.025580 21 1 0 2.232535 0.108873 1.443958 22 8 0 1.640856 1.186422 -0.233652 23 8 0 1.674943 -1.139337 -0.135479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.920011 2.717268 0.000000 4 C 1.383191 2.943144 2.200000 0.000000 5 H 1.068457 2.373502 3.671701 2.252509 0.000000 6 H 2.266515 3.625926 2.331104 1.068385 2.867695 7 C 2.777522 1.504788 2.543319 3.178050 3.386717 8 H 3.828982 2.130785 3.283353 4.258570 4.314723 9 H 2.758302 2.151100 3.303412 3.337858 3.412962 10 C 3.129839 2.541008 1.504683 2.812777 3.989473 11 H 4.214645 3.282415 2.129359 3.858976 5.023418 12 H 3.277369 3.301409 2.151394 2.808898 4.280217 13 H 3.624030 3.793016 1.092583 2.547950 4.435556 14 H 2.543765 1.092273 3.790127 3.637888 2.360028 15 C 3.028713 2.403222 1.373759 2.667626 3.399257 16 H 3.776808 3.373569 2.156302 3.261669 4.010058 17 C 2.685121 1.373526 2.404112 3.018162 2.719301 18 H 3.293295 2.155802 3.373066 3.750235 2.976852 19 C 2.308979 3.795368 3.712843 2.304254 3.223490 20 H 3.018903 4.764155 4.694110 3.014186 3.763533 21 H 3.021423 3.930723 3.814384 3.014361 3.968696 22 O 2.285306 3.818734 2.802728 1.409004 3.290932 23 O 1.416516 2.870121 3.761184 2.282386 2.053852 6 7 8 9 10 6 H 0.000000 7 C 3.989822 0.000000 8 H 5.011040 1.105797 0.000000 9 H 4.314569 1.113215 1.769051 0.000000 10 C 3.393630 1.545070 2.184558 2.192632 0.000000 11 H 4.310135 2.184500 2.296470 2.904457 1.106859 12 H 3.472179 2.192389 2.902734 2.310428 1.111495 13 H 2.355720 3.511349 4.228527 4.152890 2.195628 14 H 4.385190 2.198873 2.605083 2.453342 3.509664 15 C 2.613570 2.921319 3.524669 3.839158 2.513440 16 H 2.847294 4.006897 4.563417 4.917311 3.495874 17 C 3.297090 2.515722 3.026035 3.381148 2.921767 18 H 3.882703 3.497676 3.895453 4.294779 4.006733 19 C 3.241609 3.374758 4.380018 2.776580 3.319732 20 H 3.806514 4.446788 5.438069 3.769802 4.401913 21 H 3.958834 3.096716 3.943645 2.364679 3.010813 22 O 2.057265 3.522291 4.581403 3.368578 2.926698 23 O 3.311722 2.911498 3.906787 2.334220 3.438183 11 12 13 14 15 11 H 0.000000 12 H 1.766509 0.000000 13 H 2.592959 2.454199 0.000000 14 H 4.232218 4.148884 4.851454 0.000000 15 C 3.021787 3.380371 2.154440 3.401969 0.000000 16 H 3.889632 4.295424 2.517338 4.282313 1.086811 17 C 3.527204 3.838791 3.404875 2.152148 1.431861 18 H 4.566808 4.915465 4.284280 2.514304 2.174255 19 C 4.318168 2.679851 4.036603 4.160737 4.549675 20 H 5.384681 3.694493 4.902591 5.009561 5.496137 21 H 3.844425 2.196085 4.150163 4.332878 4.807336 22 O 3.910190 2.371911 2.850048 4.477463 3.738271 23 O 4.499207 3.235982 4.402046 2.956792 4.189317 16 17 18 19 20 16 H 0.000000 17 C 2.174108 0.000000 18 H 2.477049 1.086003 0.000000 19 C 5.376084 4.583045 5.421854 0.000000 20 H 6.240410 5.524865 6.280804 1.099775 0.000000 21 H 5.730999 4.855284 5.797931 1.099344 1.862177 22 O 4.394101 4.183072 5.037346 1.455063 2.086033 23 O 5.053448 3.796768 4.481648 1.450333 2.074457 21 22 23 21 H 0.000000 22 O 2.079801 0.000000 23 O 2.088913 2.328079 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 0.631571 -0.656211 -1.031551 2 6 0 -1.171339 -1.351817 0.019946 3 6 0 -1.077651 1.356860 0.214471 4 6 0 0.650923 0.726265 -0.991508 5 1 0 0.364934 -1.360736 -1.789279 6 1 0 0.319404 1.503010 -1.645884 7 6 0 -0.731128 -0.877709 1.378557 8 1 0 -1.429229 -1.283657 2.133969 9 1 0 0.263810 -1.313771 1.621861 10 6 0 -0.676317 0.662532 1.487622 11 1 0 -1.348787 1.005599 2.297082 12 1 0 0.342701 0.989324 1.788008 13 1 0 -0.841023 2.423134 0.186109 14 1 0 -0.996375 -2.412472 -0.173599 15 6 0 -1.993360 0.805295 -0.648355 16 1 0 -2.514777 1.401578 -1.392484 17 6 0 -2.039065 -0.621846 -0.755148 18 1 0 -2.589899 -1.067353 -1.578256 19 6 0 2.367412 -0.020749 0.352077 20 1 0 3.403349 -0.022145 -0.017163 21 1 0 2.250297 -0.043231 1.444934 22 8 0 1.694330 1.166265 -0.153062 23 8 0 1.681833 -1.160640 -0.225934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8892394 1.0952599 1.0222707 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2467617480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999804 0.019427 -0.001459 -0.003512 Ang= 2.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.702118629914E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9998 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 0.018758011 0.009842455 -0.010175103 2 6 -0.013800346 -0.006105104 0.005152423 3 6 -0.017165790 0.007108621 0.006900032 4 6 0.013193432 -0.009202087 -0.005419523 5 1 -0.003285266 -0.001790539 0.000489341 6 1 -0.000252117 0.000454410 -0.001644236 7 6 0.003165693 0.002676431 -0.001455025 8 1 -0.001443169 -0.000312876 0.000623315 9 1 -0.001524567 0.000428821 0.000021495 10 6 0.002686384 -0.002860667 -0.001094816 11 1 -0.001322615 0.000193886 0.000396758 12 1 -0.001182273 -0.000194726 0.000072354 13 1 -0.001379220 -0.000626645 0.000630952 14 1 -0.001719761 0.000440103 0.001169684 15 6 0.002713174 -0.002162260 0.000484212 16 1 -0.000515405 0.000014113 0.001637919 17 6 0.003212302 0.002240423 0.000779128 18 1 -0.000627928 -0.000089588 0.001449676 19 6 0.000610919 0.000720518 0.000773241 20 1 -0.000723230 0.000629003 0.000084250 21 1 -0.000121567 -0.000691537 -0.000901564 22 8 0.002159838 0.000115783 -0.000078566 23 8 -0.001436500 -0.000828539 0.000104052 ------------------------------------------------------------------- Cartesian Forces: Max 0.018758011 RMS 0.004817070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018481272 RMS 0.002120044 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 Update second derivatives using D2CorX and points 5 6 DE= -1.63D-03 DEPred=-1.38D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 3.5904D+00 7.2260D-01 Trust test= 1.18D+00 RLast= 2.41D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00748 0.01095 0.01109 0.01749 0.01919 Eigenvalues --- 0.02037 0.02315 0.02373 0.03061 0.03321 Eigenvalues --- 0.03721 0.04160 0.04346 0.04493 0.04941 Eigenvalues --- 0.05097 0.05460 0.07134 0.07329 0.07374 Eigenvalues --- 0.07755 0.08270 0.08431 0.08599 0.08779 Eigenvalues --- 0.09972 0.10621 0.10959 0.11252 0.11324 Eigenvalues --- 0.11671 0.13023 0.13317 0.14967 0.15394 Eigenvalues --- 0.15982 0.20109 0.21233 0.26038 0.30158 Eigenvalues --- 0.31288 0.32332 0.32908 0.32938 0.32967 Eigenvalues --- 0.33159 0.33230 0.33291 0.33386 0.33727 Eigenvalues --- 0.33764 0.33830 0.34755 0.35666 0.36215 Eigenvalues --- 0.36237 0.41643 0.47000 0.49568 0.53737 Eigenvalues --- 0.603421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.50969371D-04 EMin= 7.48408700D-03 Quartic linear search produced a step of 0.35127. Iteration 1 RMS(Cart)= 0.01500217 RMS(Int)= 0.00030304 Iteration 2 RMS(Cart)= 0.00024210 RMS(Int)= 0.00018572 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00018572 Iteration 1 RMS(Cart)= 0.00001266 RMS(Int)= 0.00000467 Iteration 2 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000510 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.01624 0.00000 0.00000 0.00000 4.15740 R2 2.61385 -0.00316 -0.01267 0.00006 -0.01258 2.60127 R3 2.01909 0.00175 0.00400 0.00553 0.00953 2.02862 R4 2.67683 -0.00064 -0.00251 -0.00112 -0.00356 2.67326 R5 2.84364 -0.00034 0.00086 -0.00188 -0.00100 2.84264 R6 2.06410 -0.00086 0.00204 -0.00367 -0.00164 2.06246 R7 2.59559 -0.00261 0.00274 -0.01200 -0.00925 2.58634 R8 4.15740 0.01848 0.00000 0.00000 0.00000 4.15740 R9 2.84344 -0.00014 0.00124 -0.00191 -0.00075 2.84269 R10 2.06468 -0.00095 0.00220 -0.00400 -0.00179 2.06289 R11 2.59603 -0.00274 0.00268 -0.01149 -0.00869 2.58734 R12 2.01895 0.00148 0.00319 0.00465 0.00784 2.02679 R13 2.66263 0.00130 0.00132 0.00318 0.00449 2.66713 R14 2.08965 0.00144 0.00066 0.00530 0.00596 2.09561 R15 2.10367 -0.00152 -0.00069 -0.00572 -0.00641 2.09726 R16 2.91976 -0.00197 0.00262 -0.01001 -0.00747 2.91229 R17 2.09166 0.00116 0.00055 0.00419 0.00474 2.09641 R18 2.10042 -0.00113 0.00011 -0.00435 -0.00424 2.09618 R19 2.05378 -0.00092 -0.00020 -0.00314 -0.00334 2.05044 R20 2.70583 -0.00177 0.00646 -0.00739 -0.00077 2.70505 R21 2.05225 -0.00069 0.00023 -0.00243 -0.00221 2.05004 R22 2.07827 -0.00071 -0.00030 -0.00244 -0.00274 2.07553 R23 2.07746 -0.00092 -0.00078 -0.00298 -0.00375 2.07371 R24 2.74967 -0.00053 0.00173 -0.00009 0.00154 2.75121 R25 2.74073 0.00040 0.00139 0.00230 0.00363 2.74436 A1 1.88983 -0.00068 0.00224 -0.00342 -0.00113 1.88870 A2 1.49669 -0.00064 -0.02489 -0.01937 -0.04359 1.45310 A3 1.79588 0.00003 0.00317 -0.00536 -0.00217 1.79371 A4 2.32275 0.00034 0.00950 0.00839 0.01672 2.33947 A5 1.90613 0.00064 0.00372 0.00240 0.00587 1.91200 A6 1.93216 -0.00028 -0.00155 0.00459 0.00211 1.93427 A7 1.66309 0.00022 -0.00224 -0.00142 -0.00370 1.65939 A8 1.66199 0.00010 0.00456 0.02155 0.02618 1.68817 A9 1.65085 0.00055 -0.00237 0.00322 0.00076 1.65161 A10 2.00321 0.00046 -0.00169 0.00017 -0.00169 2.00153 A11 2.12570 -0.00131 -0.00075 -0.00691 -0.00764 2.11806 A12 2.11446 0.00059 0.00251 -0.00017 0.00219 2.11665 A13 1.69309 -0.00036 -0.00425 -0.00627 -0.01040 1.68269 A14 1.66628 0.00032 0.00265 0.01737 0.01998 1.68626 A15 1.63520 0.00056 -0.00084 0.00565 0.00467 1.63987 A16 1.99822 0.00046 -0.00137 0.00224 0.00088 1.99910 A17 2.12228 -0.00114 -0.00062 -0.00665 -0.00726 2.11502 A18 2.11752 0.00051 0.00281 -0.00094 0.00172 2.11924 A19 1.86645 -0.00115 0.00387 0.00386 0.00755 1.87400 A20 2.35263 -0.00068 0.00140 -0.00669 -0.00538 2.34724 A21 1.91740 0.00038 0.00184 -0.00040 0.00146 1.91886 A22 1.45408 0.00044 -0.01291 -0.00320 -0.01613 1.43795 A23 1.73771 0.00122 -0.00301 0.01278 0.00977 1.74747 A24 1.94682 0.00021 0.00180 0.00265 0.00433 1.95114 A25 1.89276 -0.00046 -0.00611 -0.00873 -0.01491 1.87785 A26 1.91280 0.00011 0.00317 0.00506 0.00811 1.92090 A27 1.96946 0.00041 0.00142 0.00274 0.00422 1.97368 A28 1.84536 0.00014 -0.00099 0.00154 0.00065 1.84601 A29 1.91786 -0.00073 -0.00003 -0.00595 -0.00600 1.91186 A30 1.92128 0.00050 0.00234 0.00504 0.00717 1.92846 A31 1.97231 0.00043 0.00134 0.00151 0.00282 1.97514 A32 1.88990 -0.00057 -0.00579 -0.00792 -0.01371 1.87619 A33 1.91509 0.00017 0.00252 0.00429 0.00671 1.92180 A34 1.91670 -0.00058 0.00085 -0.00514 -0.00435 1.91236 A35 1.92271 0.00035 0.00160 0.00495 0.00648 1.92919 A36 1.84235 0.00017 -0.00075 0.00211 0.00141 1.84376 A37 2.12887 -0.00055 0.00305 -0.00070 0.00195 2.13083 A38 2.05816 0.00076 -0.00007 0.00364 0.00359 2.06175 A39 2.07198 0.00003 -0.00158 0.00397 0.00199 2.07397 A40 2.05720 0.00112 0.00079 0.00423 0.00493 2.06214 A41 2.12954 -0.00077 0.00276 -0.00117 0.00126 2.13080 A42 2.07327 -0.00010 -0.00221 0.00364 0.00109 2.07436 A43 2.01982 0.00018 -0.00024 0.00179 0.00156 2.02138 A44 1.89674 -0.00038 -0.00148 -0.00492 -0.00638 1.89037 A45 1.88648 0.00056 0.00200 0.00306 0.00505 1.89153 A46 1.88864 0.00037 0.00251 0.00373 0.00627 1.89490 A47 1.90684 -0.00059 -0.00191 -0.00592 -0.00776 1.89908 A48 1.85891 -0.00018 -0.00098 0.00232 0.00125 1.86016 A49 1.86961 -0.00062 -0.00253 -0.00187 -0.00442 1.86519 A50 1.87262 -0.00020 -0.00199 -0.00233 -0.00419 1.86843 D1 -1.16407 0.00041 0.00488 0.01127 0.01622 -1.14785 D2 3.10263 -0.00011 0.00624 0.00815 0.01458 3.11721 D3 0.97507 -0.00081 0.00337 0.00455 0.00802 0.98309 D4 2.77736 0.00043 0.00438 0.01051 0.01452 2.79188 D5 0.76088 -0.00008 0.00574 0.00739 0.01289 0.77376 D6 -1.36668 -0.00078 0.00287 0.00379 0.00632 -1.36036 D7 0.85252 0.00086 0.01144 0.01002 0.02135 0.87387 D8 -1.16397 0.00035 0.01280 0.00691 0.01972 -1.14425 D9 2.99166 -0.00035 0.00992 0.00331 0.01315 3.00481 D10 0.06094 -0.00054 -0.00438 -0.01181 -0.01628 0.04466 D11 -1.64110 0.00031 0.01001 -0.00816 0.00196 -1.63914 D12 1.93084 0.00048 -0.00524 0.00450 -0.00080 1.93004 D13 1.83531 -0.00199 -0.03321 -0.03929 -0.07307 1.76224 D14 0.13326 -0.00113 -0.01882 -0.03565 -0.05482 0.07844 D15 -2.57798 -0.00096 -0.03407 -0.02299 -0.05759 -2.63557 D16 -1.88245 -0.00055 -0.01094 -0.00500 -0.01606 -1.89850 D17 2.69869 0.00030 0.00345 -0.00136 0.00219 2.70089 D18 -0.01255 0.00047 -0.01180 0.01130 -0.00058 -0.01312 D19 -1.99027 0.00000 0.00306 -0.00124 0.00183 -1.98844 D20 0.01456 -0.00049 0.00860 -0.00677 0.00190 0.01646 D21 2.71678 0.00075 0.02949 0.02091 0.04978 2.76656 D22 -2.97046 0.00016 -0.00471 -0.00769 -0.01242 -2.98288 D23 -0.96387 0.00012 -0.00753 -0.00793 -0.01557 -0.97943 D24 1.18383 0.00114 -0.00127 0.00420 0.00284 1.18667 D25 -1.25571 0.00045 -0.00098 0.01564 0.01466 -1.24105 D26 0.75088 0.00041 -0.00380 0.01540 0.01152 0.76239 D27 2.89857 0.00142 0.00246 0.02753 0.02992 2.92849 D28 1.58947 -0.00038 -0.00029 -0.00931 -0.00955 1.57992 D29 -2.68712 -0.00042 -0.00311 -0.00956 -0.01270 -2.69982 D30 -0.53942 0.00059 0.00315 0.00258 0.00570 -0.53372 D31 -1.17094 -0.00073 0.00186 0.00171 0.00362 -1.16732 D32 1.73807 0.00048 0.00791 0.03528 0.04328 1.78135 D33 0.55905 -0.00036 -0.00248 0.00084 -0.00166 0.55738 D34 -2.81513 0.00086 0.00357 0.03441 0.03800 -2.77713 D35 -2.89761 -0.00129 -0.00249 -0.02574 -0.02827 -2.92588 D36 0.01140 -0.00007 0.00356 0.00784 0.01140 0.02280 D37 1.05474 0.00008 0.00282 0.00959 0.01251 1.06725 D38 -2.87400 -0.00067 0.00073 0.00207 0.00281 -2.87119 D39 -0.94008 -0.00046 0.00077 0.00355 0.00432 -0.93576 D40 3.07150 0.00055 0.00122 0.01401 0.01523 3.08673 D41 -0.85724 -0.00019 -0.00087 0.00648 0.00552 -0.85172 D42 1.07668 0.00001 -0.00083 0.00796 0.00703 1.08372 D43 -1.08284 0.00119 0.00430 0.01628 0.02066 -1.06218 D44 1.27161 0.00045 0.00221 0.00876 0.01095 1.28256 D45 -3.07766 0.00065 0.00226 0.01024 0.01246 -3.06519 D46 -1.18447 -0.00078 0.00275 0.00110 0.00383 -1.18064 D47 2.97144 0.00009 0.00489 0.01223 0.01707 2.98851 D48 0.96877 0.00011 0.00760 0.01179 0.01940 0.98817 D49 -2.91751 -0.00106 0.00212 -0.01573 -0.01364 -2.93114 D50 1.23840 -0.00019 0.00426 -0.00460 -0.00039 1.23801 D51 -0.76427 -0.00017 0.00697 -0.00504 0.00193 -0.76234 D52 0.53865 -0.00059 -0.00114 0.00238 0.00125 0.53990 D53 -1.58863 0.00027 0.00100 0.01350 0.01449 -1.57414 D54 2.69189 0.00030 0.00371 0.01306 0.01682 2.70870 D55 -1.71878 -0.00094 -0.00939 -0.03944 -0.04880 -1.76758 D56 1.18520 0.00021 -0.00314 -0.00548 -0.00857 1.17663 D57 2.80938 -0.00067 -0.00368 -0.03440 -0.03813 2.77125 D58 -0.56983 0.00049 0.00256 -0.00044 0.00210 -0.56773 D59 0.00368 -0.00013 -0.00635 -0.01553 -0.02192 -0.01824 D60 2.90766 0.00102 -0.00010 0.01843 0.01831 2.92597 D61 0.00535 -0.00026 0.01016 -0.01118 -0.00104 0.00431 D62 1.96055 -0.00086 0.01370 -0.00117 0.01240 1.97295 D63 -2.81232 0.00012 -0.00119 0.00066 -0.00071 -2.81303 D64 0.00246 0.00005 -0.00123 -0.00340 -0.00466 -0.00221 D65 2.11460 -0.00081 -0.00713 -0.01618 -0.02333 2.09127 D66 -2.14656 -0.00074 -0.00661 -0.01376 -0.02041 -2.16698 D67 -2.11225 0.00088 0.00566 0.01013 0.01575 -2.09649 D68 -0.00010 0.00002 -0.00024 -0.00265 -0.00291 -0.00301 D69 2.02192 0.00009 0.00028 -0.00022 0.00000 2.02192 D70 2.14542 0.00085 0.00552 0.00880 0.01433 2.15975 D71 -2.02562 -0.00001 -0.00038 -0.00398 -0.00433 -2.02995 D72 -0.00360 0.00006 0.00013 -0.00156 -0.00142 -0.00502 D73 0.00882 -0.00008 -0.00055 -0.00174 -0.00228 0.00653 D74 -2.90788 -0.00116 -0.00713 -0.03354 -0.04064 -2.94852 D75 2.92072 0.00095 0.00617 0.03043 0.03659 2.95731 D76 0.00403 -0.00013 -0.00040 -0.00137 -0.00177 0.00226 D77 2.03223 0.00034 -0.00360 0.00909 0.00552 2.03775 D78 -2.04468 0.00055 -0.00321 0.01055 0.00740 -2.03728 D79 0.00363 -0.00004 -0.00468 0.00674 0.00215 0.00578 D80 -2.04645 0.00058 -0.00109 0.00290 0.00184 -2.04461 D81 2.02520 0.00037 -0.00088 0.00253 0.00166 2.02686 D82 -0.01099 0.00033 -0.00232 -0.00011 -0.00243 -0.01342 Item Value Threshold Converged? Maximum Force 0.003043 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.065452 0.001800 NO RMS Displacement 0.015022 0.001200 NO Predicted change in Energy=-5.732832D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620640 -0.706708 -0.972359 2 6 0 -1.158129 -1.368491 0.140305 3 6 0 -1.132950 1.354087 0.132780 4 6 0 0.612012 0.669021 -1.018652 5 1 0 0.323538 -1.478324 -1.657009 6 1 0 0.253809 1.395121 -1.722069 7 6 0 -0.720918 -0.778669 1.453226 8 1 0 -1.420415 -1.141843 2.233341 9 1 0 0.276907 -1.174524 1.734925 10 6 0 -0.708456 0.762394 1.449054 11 1 0 -1.404433 1.141727 2.225214 12 1 0 0.293447 1.144168 1.733443 13 1 0 -0.937896 2.423455 0.032428 14 1 0 -0.979798 -2.440590 0.040443 15 6 0 -2.035529 0.714335 -0.673864 16 1 0 -2.605410 1.241020 -1.432258 17 6 0 -2.045706 -0.717080 -0.672728 18 1 0 -2.621081 -1.237092 -1.431279 19 6 0 2.353189 0.041445 0.351922 20 1 0 3.384740 0.043989 -0.025192 21 1 0 2.243260 0.074237 1.443267 22 8 0 1.654679 1.184140 -0.218967 23 8 0 1.684958 -1.146014 -0.150523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.199999 0.000000 3 C 2.922890 2.722705 0.000000 4 C 1.376535 2.937352 2.200001 0.000000 5 H 1.073502 2.331896 3.653389 2.258718 0.000000 6 H 2.261485 3.619331 2.316301 1.072532 2.875027 7 C 2.772799 1.504262 2.542046 3.159540 3.354693 8 H 3.825148 2.121547 3.274853 4.240926 4.276613 9 H 2.768824 2.154011 3.308843 3.330637 3.405831 10 C 3.128577 2.540807 1.504285 2.800345 3.966542 11 H 4.212138 3.272416 2.120632 3.848658 4.992215 12 H 3.294565 3.310380 2.154251 2.810921 4.286436 13 H 3.638207 3.799868 1.091634 2.566130 4.435008 14 H 2.567784 1.091407 3.798889 3.650373 2.346484 15 C 3.027159 2.402263 1.369163 2.670282 3.367421 16 H 3.796386 3.373000 2.151805 3.293942 4.003008 17 C 2.683149 1.368632 2.402436 3.017351 2.676120 18 H 3.316726 2.151133 3.372688 3.775767 2.963095 19 C 2.305467 3.789730 3.731517 2.303047 3.234963 20 H 3.016773 4.760267 4.706468 3.010922 3.788301 21 H 3.012975 3.917731 3.841118 3.012604 3.963267 22 O 2.283012 3.815350 2.814869 1.411382 3.305846 23 O 1.414630 2.866569 3.777747 2.280179 2.057522 6 7 8 9 10 6 H 0.000000 7 C 3.969629 0.000000 8 H 4.988435 1.108951 0.000000 9 H 4.307484 1.109824 1.769290 0.000000 10 C 3.373770 1.541119 2.179016 2.191874 0.000000 11 H 4.288942 2.179698 2.283641 2.903843 1.109370 12 H 3.464839 2.191977 2.900529 2.318751 1.109251 13 H 2.357094 3.509893 4.217605 4.161694 2.195130 14 H 4.397830 2.196578 2.586443 2.460387 3.509547 15 C 2.608308 2.912349 3.503656 3.836328 2.504040 16 H 2.877998 3.994555 4.529776 4.916671 3.482740 17 C 3.293976 2.505701 3.002774 3.376475 2.911879 18 H 3.908721 3.484414 3.857475 4.292680 3.994045 19 C 3.246733 3.366837 4.379497 2.775288 3.331237 20 H 3.808895 4.440598 5.440283 3.773779 4.409508 21 H 3.965098 3.084461 3.940251 2.347554 3.030878 22 O 2.065495 3.506039 4.569487 3.358458 2.923110 23 O 3.312901 2.914651 3.914864 2.353366 3.453853 11 12 13 14 15 11 H 0.000000 12 H 1.767666 0.000000 13 H 2.582401 2.458908 0.000000 14 H 4.217408 4.163879 4.864232 0.000000 15 C 2.997600 3.376983 2.150521 3.402698 0.000000 16 H 3.850884 4.293532 2.514769 4.285523 1.085045 17 C 3.502066 3.837387 3.404034 2.148315 1.431452 18 H 4.528681 4.917351 4.286626 2.511609 2.173618 19 C 4.340457 2.714247 4.075204 4.167292 4.556958 20 H 5.404214 3.722806 4.934608 5.022612 5.499951 21 H 3.880289 2.242928 4.198695 4.322080 4.816638 22 O 3.915863 2.380431 2.884536 4.488478 3.747704 23 O 4.519095 3.275754 4.433277 2.968724 4.192470 16 17 18 19 20 16 H 0.000000 17 C 2.173548 0.000000 18 H 2.478162 1.084836 0.000000 19 C 5.404626 4.579907 5.436711 0.000000 20 H 6.268542 5.521619 6.299852 1.098325 0.000000 21 H 5.756703 4.847561 5.800380 1.097358 1.860178 22 O 4.429862 4.184900 5.061047 1.455878 2.081010 23 O 5.074252 3.791376 4.493396 1.452254 2.078719 21 22 23 21 H 0.000000 22 O 2.083586 0.000000 23 O 2.083477 2.331356 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 0.638976 -0.669849 -1.017306 2 6 0 -1.157190 -1.357217 0.051014 3 6 0 -1.092368 1.361970 0.173257 4 6 0 0.650688 0.706502 -0.998117 5 1 0 0.335620 -1.403570 -1.739826 6 1 0 0.308154 1.470440 -1.668486 7 6 0 -0.720909 -0.836990 1.393335 8 1 0 -1.431209 -1.226369 2.150718 9 1 0 0.269001 -1.260570 1.662349 10 6 0 -0.686008 0.702176 1.462605 11 1 0 -1.381963 1.054519 2.251403 12 1 0 0.319268 1.055072 1.771348 13 1 0 -0.881066 2.431879 0.125192 14 1 0 -0.993755 -2.425895 -0.098607 15 6 0 -1.998326 0.774746 -0.668773 16 1 0 -2.555015 1.345275 -1.404923 17 6 0 -2.029326 -0.654797 -0.735840 18 1 0 -2.606729 -1.129579 -1.522006 19 6 0 2.372646 -0.011286 0.352314 20 1 0 3.406812 -0.006170 -0.017540 21 1 0 2.255354 -0.028740 1.443246 22 8 0 1.694954 1.167495 -0.168060 23 8 0 1.690850 -1.163472 -0.210415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8962125 1.0953576 1.0196379 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3024918596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.012254 0.000183 -0.002438 Ang= 1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.764100049525E-02 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9998 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 0.017536525 0.002844790 -0.011543433 2 6 -0.013760006 -0.007729966 0.008939224 3 6 -0.015842373 0.008215998 0.009618150 4 6 0.013825886 -0.003212181 -0.008058241 5 1 -0.001008056 0.000469896 0.000887557 6 1 0.001015032 -0.000346927 -0.000199132 7 6 0.001386440 0.000835327 0.000407883 8 1 -0.000437261 -0.000237995 0.000687070 9 1 -0.000285628 0.000163413 -0.000069379 10 6 0.001618299 -0.000775545 0.000333401 11 1 -0.000445075 0.000115923 0.000584608 12 1 -0.000263621 -0.000141597 -0.000104299 13 1 -0.000550383 -0.000298831 0.000214418 14 1 -0.000622048 0.000174946 0.000468893 15 6 -0.001355223 -0.002061442 -0.000842038 16 1 0.000046934 0.000204142 -0.000105977 17 6 -0.001428936 0.002251959 -0.000877572 18 1 -0.000003645 -0.000205061 -0.000138616 19 6 0.000128563 0.000752858 0.000226321 20 1 -0.000116189 0.000000749 -0.000094790 21 1 -0.000136198 -0.000010204 -0.000055251 22 8 0.001118320 -0.001152716 -0.000417610 23 8 -0.000421356 0.000142462 0.000138815 ------------------------------------------------------------------- Cartesian Forces: Max 0.017536525 RMS 0.004640111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019686559 RMS 0.002217388 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 5 6 7 DE= -6.20D-04 DEPred=-5.73D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 3.5904D+00 6.0440D-01 Trust test= 1.08D+00 RLast= 2.01D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00742 0.01044 0.01109 0.01716 0.02025 Eigenvalues --- 0.02060 0.02304 0.02378 0.02669 0.03370 Eigenvalues --- 0.03704 0.03947 0.04390 0.04472 0.04923 Eigenvalues --- 0.05095 0.05460 0.07136 0.07250 0.07360 Eigenvalues --- 0.07699 0.08273 0.08351 0.08674 0.08833 Eigenvalues --- 0.09951 0.10568 0.11007 0.11253 0.11332 Eigenvalues --- 0.11693 0.13096 0.13483 0.15183 0.15492 Eigenvalues --- 0.15996 0.20090 0.21336 0.25965 0.30720 Eigenvalues --- 0.31297 0.32475 0.32908 0.32939 0.32957 Eigenvalues --- 0.33158 0.33285 0.33301 0.33432 0.33758 Eigenvalues --- 0.33769 0.33802 0.34745 0.35452 0.36215 Eigenvalues --- 0.36238 0.43976 0.46976 0.49535 0.53930 Eigenvalues --- 0.619301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-8.23843906D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14908 -0.14908 Iteration 1 RMS(Cart)= 0.00757946 RMS(Int)= 0.00004743 Iteration 2 RMS(Cart)= 0.00003824 RMS(Int)= 0.00003412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003412 Iteration 1 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.01848 0.00000 0.00000 0.00000 4.15740 R2 2.60127 0.00048 -0.00188 0.00293 0.00109 2.60236 R3 2.02862 -0.00062 0.00142 -0.00121 0.00021 2.02883 R4 2.67326 -0.00017 -0.00053 -0.00117 -0.00169 2.67157 R5 2.84264 0.00146 -0.00015 0.00415 0.00401 2.84665 R6 2.06246 -0.00032 -0.00024 -0.00082 -0.00106 2.06140 R7 2.58634 0.00266 -0.00138 0.00775 0.00637 2.59271 R8 4.15740 0.01969 0.00000 0.00000 0.00000 4.15740 R9 2.84269 0.00153 -0.00011 0.00376 0.00363 2.84632 R10 2.06289 -0.00041 -0.00027 -0.00114 -0.00141 2.06148 R11 2.58734 0.00222 -0.00129 0.00708 0.00580 2.59314 R12 2.02679 -0.00044 0.00117 -0.00067 0.00050 2.02729 R13 2.66713 0.00010 0.00067 -0.00011 0.00057 2.66770 R14 2.09561 0.00084 0.00089 0.00308 0.00397 2.09958 R15 2.09726 -0.00033 -0.00096 -0.00144 -0.00239 2.09487 R16 2.91229 0.00041 -0.00111 -0.00035 -0.00147 2.91083 R17 2.09641 0.00073 0.00071 0.00267 0.00338 2.09978 R18 2.09618 -0.00031 -0.00063 -0.00124 -0.00188 2.09430 R19 2.05044 0.00015 -0.00050 0.00036 -0.00014 2.05030 R20 2.70505 0.00009 -0.00012 -0.00282 -0.00292 2.70213 R21 2.05004 0.00020 -0.00033 0.00057 0.00024 2.05029 R22 2.07553 -0.00008 -0.00041 -0.00043 -0.00084 2.07470 R23 2.07371 -0.00004 -0.00056 -0.00038 -0.00094 2.07277 R24 2.75121 -0.00052 0.00023 -0.00192 -0.00172 2.74949 R25 2.74436 0.00034 0.00054 0.00072 0.00123 2.74559 A1 1.88870 -0.00093 -0.00017 -0.00171 -0.00190 1.88680 A2 1.45310 0.00018 -0.00650 -0.00352 -0.00991 1.44318 A3 1.79371 0.00041 -0.00032 -0.00562 -0.00595 1.78776 A4 2.33947 0.00011 0.00249 0.00094 0.00324 2.34271 A5 1.91200 -0.00003 0.00087 -0.00019 0.00066 1.91265 A6 1.93427 0.00016 0.00031 0.00440 0.00453 1.93880 A7 1.65939 0.00003 -0.00055 -0.00394 -0.00451 1.65488 A8 1.68817 -0.00052 0.00390 0.00925 0.01317 1.70134 A9 1.65161 0.00072 0.00011 0.00134 0.00143 1.65304 A10 2.00153 0.00026 -0.00025 -0.00112 -0.00139 2.00013 A11 2.11806 -0.00070 -0.00114 -0.00073 -0.00187 2.11619 A12 2.11665 0.00035 0.00033 -0.00031 -0.00006 2.11659 A13 1.68269 -0.00038 -0.00155 -0.00865 -0.01019 1.67249 A14 1.68626 -0.00034 0.00298 0.00756 0.01054 1.69680 A15 1.63987 0.00077 0.00070 0.00305 0.00371 1.64359 A16 1.99910 0.00024 0.00013 0.00030 0.00047 1.99957 A17 2.11502 -0.00057 -0.00108 0.00006 -0.00102 2.11400 A18 2.11924 0.00030 0.00026 -0.00107 -0.00089 2.11835 A19 1.87400 -0.00112 0.00113 0.00347 0.00454 1.87854 A20 2.34724 -0.00012 -0.00080 -0.00411 -0.00494 2.34230 A21 1.91886 -0.00021 0.00022 -0.00141 -0.00125 1.91761 A22 1.43795 0.00061 -0.00241 0.00272 0.00035 1.43830 A23 1.74747 0.00127 0.00146 0.01095 0.01241 1.75989 A24 1.95114 0.00014 0.00065 -0.00077 -0.00018 1.95096 A25 1.87785 0.00004 -0.00222 -0.00132 -0.00356 1.87429 A26 1.92090 -0.00017 0.00121 0.00114 0.00233 1.92323 A27 1.97368 0.00036 0.00063 0.00132 0.00196 1.97564 A28 1.84601 0.00003 0.00010 -0.00068 -0.00057 1.84544 A29 1.91186 -0.00064 -0.00089 -0.00134 -0.00224 1.90962 A30 1.92846 0.00034 0.00107 0.00066 0.00169 1.93015 A31 1.97514 0.00056 0.00042 0.00089 0.00130 1.97643 A32 1.87619 -0.00008 -0.00204 -0.00106 -0.00310 1.87309 A33 1.92180 -0.00018 0.00100 0.00082 0.00181 1.92361 A34 1.91236 -0.00066 -0.00065 -0.00162 -0.00227 1.91009 A35 1.92919 0.00021 0.00097 0.00061 0.00156 1.93075 A36 1.84376 0.00011 0.00021 0.00023 0.00045 1.84421 A37 2.13083 -0.00029 0.00029 -0.00202 -0.00180 2.12903 A38 2.06175 0.00025 0.00053 0.00103 0.00156 2.06331 A39 2.07397 0.00011 0.00030 0.00169 0.00191 2.07589 A40 2.06214 0.00045 0.00074 0.00090 0.00162 2.06375 A41 2.13080 -0.00039 0.00019 -0.00198 -0.00185 2.12895 A42 2.07436 0.00001 0.00016 0.00141 0.00151 2.07587 A43 2.02138 0.00013 0.00023 0.00162 0.00186 2.02323 A44 1.89037 0.00009 -0.00095 -0.00182 -0.00276 1.88761 A45 1.89153 -0.00003 0.00075 0.00076 0.00152 1.89305 A46 1.89490 -0.00016 0.00093 0.00127 0.00221 1.89711 A47 1.89908 -0.00005 -0.00116 -0.00154 -0.00268 1.89640 A48 1.86016 0.00000 0.00019 -0.00046 -0.00030 1.85986 A49 1.86519 0.00023 -0.00066 0.00155 0.00091 1.86610 A50 1.86843 0.00002 -0.00062 0.00059 -0.00001 1.86842 D1 -1.14785 0.00029 0.00242 0.00787 0.01029 -1.13756 D2 3.11721 0.00010 0.00217 0.00826 0.01047 3.12768 D3 0.98309 -0.00031 0.00120 0.00674 0.00793 0.99102 D4 2.79188 0.00025 0.00216 0.00835 0.01048 2.80236 D5 0.77376 0.00006 0.00192 0.00874 0.01066 0.78442 D6 -1.36036 -0.00034 0.00094 0.00722 0.00812 -1.35225 D7 0.87387 0.00006 0.00318 0.00428 0.00745 0.88132 D8 -1.14425 -0.00013 0.00294 0.00467 0.00763 -1.13662 D9 3.00481 -0.00053 0.00196 0.00315 0.00509 3.00990 D10 0.04466 -0.00038 -0.00243 -0.01004 -0.01250 0.03216 D11 -1.63914 -0.00008 0.00029 -0.01583 -0.01551 -1.65465 D12 1.93004 0.00045 -0.00012 0.00364 0.00349 1.93353 D13 1.76224 -0.00102 -0.01089 -0.01653 -0.02751 1.73473 D14 0.07844 -0.00072 -0.00817 -0.02232 -0.03052 0.04793 D15 -2.63557 -0.00018 -0.00858 -0.00285 -0.01151 -2.64708 D16 -1.89850 -0.00037 -0.00239 -0.00250 -0.00490 -1.90341 D17 2.70089 -0.00007 0.00033 -0.00829 -0.00791 2.69297 D18 -0.01312 0.00046 -0.00009 0.01118 0.01109 -0.00203 D19 -1.98844 0.00042 0.00027 -0.00067 -0.00037 -1.98882 D20 0.01646 -0.00046 0.00028 -0.00549 -0.00521 0.01125 D21 2.76656 0.00003 0.00742 0.00433 0.01172 2.77828 D22 -2.98288 0.00065 -0.00185 0.00137 -0.00049 -2.98337 D23 -0.97943 0.00062 -0.00232 0.00043 -0.00191 -0.98134 D24 1.18667 0.00120 0.00042 0.00314 0.00354 1.19020 D25 -1.24105 0.00013 0.00219 0.00958 0.01177 -1.22928 D26 0.76239 0.00011 0.00172 0.00864 0.01035 0.77274 D27 2.92849 0.00068 0.00446 0.01135 0.01579 2.94429 D28 1.57992 -0.00010 -0.00142 0.00240 0.00098 1.58091 D29 -2.69982 -0.00012 -0.00189 0.00146 -0.00044 -2.70025 D30 -0.53372 0.00046 0.00085 0.00417 0.00501 -0.52871 D31 -1.16732 -0.00080 0.00054 0.00168 0.00225 -1.16507 D32 1.78135 -0.00035 0.00645 0.00381 0.01028 1.79163 D33 0.55738 -0.00043 -0.00025 -0.00227 -0.00252 0.55486 D34 -2.77713 0.00002 0.00566 -0.00014 0.00551 -2.77162 D35 -2.92588 -0.00071 -0.00421 -0.01008 -0.01429 -2.94017 D36 0.02280 -0.00026 0.00170 -0.00795 -0.00626 0.01654 D37 1.06725 0.00000 0.00187 0.01012 0.01202 1.07927 D38 -2.87119 -0.00007 0.00042 0.00703 0.00746 -2.86373 D39 -0.93576 0.00006 0.00064 0.00582 0.00643 -0.92933 D40 3.08673 0.00011 0.00227 0.01021 0.01247 3.09920 D41 -0.85172 0.00005 0.00082 0.00712 0.00791 -0.84380 D42 1.08372 0.00018 0.00105 0.00591 0.00688 1.09060 D43 -1.06218 0.00050 0.00308 0.01084 0.01396 -1.04822 D44 1.28256 0.00043 0.00163 0.00776 0.00940 1.29196 D45 -3.06519 0.00057 0.00186 0.00654 0.00837 -3.05682 D46 -1.18064 -0.00103 0.00057 -0.00120 -0.00062 -1.18126 D47 2.98851 -0.00050 0.00254 0.00100 0.00355 2.99206 D48 0.98817 -0.00049 0.00289 0.00089 0.00379 0.99195 D49 -2.93114 -0.00052 -0.00203 -0.00551 -0.00754 -2.93869 D50 1.23801 0.00002 -0.00006 -0.00331 -0.00338 1.23463 D51 -0.76234 0.00003 0.00029 -0.00342 -0.00314 -0.76547 D52 0.53990 -0.00048 0.00019 -0.00301 -0.00281 0.53708 D53 -1.57414 0.00006 0.00216 -0.00081 0.00135 -1.57279 D54 2.70870 0.00007 0.00251 -0.00092 0.00159 2.71030 D55 -1.76758 0.00006 -0.00727 -0.00735 -0.01463 -1.78220 D56 1.17663 0.00051 -0.00128 -0.00303 -0.00432 1.17231 D57 2.77125 0.00012 -0.00568 0.00095 -0.00473 2.76652 D58 -0.56773 0.00057 0.00031 0.00528 0.00558 -0.56215 D59 -0.01824 0.00019 -0.00327 0.00335 0.00007 -0.01816 D60 2.92597 0.00064 0.00273 0.00767 0.01038 2.93635 D61 0.00431 -0.00028 -0.00016 -0.01217 -0.01233 -0.00802 D62 1.97295 -0.00100 0.00185 -0.00365 -0.00182 1.97113 D63 -2.81303 0.00017 -0.00011 0.00344 0.00334 -2.80969 D64 -0.00221 0.00006 -0.00070 -0.00136 -0.00206 -0.00427 D65 2.09127 -0.00014 -0.00348 -0.00325 -0.00673 2.08455 D66 -2.16698 -0.00028 -0.00304 -0.00357 -0.00662 -2.17360 D67 -2.09649 0.00022 0.00235 0.00039 0.00273 -2.09377 D68 -0.00301 0.00002 -0.00043 -0.00150 -0.00194 -0.00495 D69 2.02192 -0.00012 0.00000 -0.00182 -0.00183 2.02009 D70 2.15975 0.00036 0.00214 0.00162 0.00376 2.16351 D71 -2.02995 0.00016 -0.00065 -0.00027 -0.00091 -2.03086 D72 -0.00502 0.00002 -0.00021 -0.00059 -0.00080 -0.00582 D73 0.00653 -0.00007 -0.00034 -0.00269 -0.00303 0.00350 D74 -2.94852 -0.00045 -0.00606 -0.00436 -0.01043 -2.95895 D75 2.95731 0.00032 0.00545 0.00107 0.00653 2.96384 D76 0.00226 -0.00007 -0.00026 -0.00061 -0.00087 0.00139 D77 2.03775 0.00000 0.00082 0.00822 0.00904 2.04679 D78 -2.03728 0.00012 0.00110 0.00986 0.01097 -2.02630 D79 0.00578 -0.00001 0.00032 0.00847 0.00879 0.01457 D80 -2.04461 0.00019 0.00027 -0.00002 0.00027 -2.04435 D81 2.02686 0.00007 0.00025 -0.00153 -0.00128 2.02558 D82 -0.01342 0.00028 -0.00036 -0.00200 -0.00236 -0.01577 Item Value Threshold Converged? Maximum Force 0.002300 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.032857 0.001800 NO RMS Displacement 0.007572 0.001200 NO Predicted change in Energy=-1.032076D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623680 -0.702974 -0.976042 2 6 0 -1.152661 -1.369957 0.137396 3 6 0 -1.138130 1.358023 0.128568 4 6 0 0.615105 0.673676 -1.010661 5 1 0 0.314581 -1.471185 -1.659380 6 1 0 0.263519 1.401981 -1.715539 7 6 0 -0.711034 -0.774401 1.448680 8 1 0 -1.410165 -1.139288 2.231307 9 1 0 0.286807 -1.166664 1.730367 10 6 0 -0.706108 0.765928 1.444411 11 1 0 -1.406686 1.140140 2.221472 12 1 0 0.292082 1.153894 1.729605 13 1 0 -0.955283 2.429070 0.031319 14 1 0 -0.982618 -2.443593 0.046106 15 6 0 -2.040120 0.711137 -0.678257 16 1 0 -2.618146 1.236887 -1.431007 17 6 0 -2.046062 -0.718751 -0.675108 18 1 0 -2.627405 -1.242980 -1.426356 19 6 0 2.354841 0.033354 0.356312 20 1 0 3.387202 0.035786 -0.017281 21 1 0 2.239466 0.059254 1.446780 22 8 0 1.664015 1.180261 -0.213156 23 8 0 1.683580 -1.149794 -0.154086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.199999 0.000000 3 C 2.927771 2.728033 0.000000 4 C 1.377111 2.935893 2.200001 0.000000 5 H 1.073612 2.321949 3.648499 2.260880 0.000000 6 H 2.259957 3.622509 2.316739 1.072797 2.874169 7 C 2.768725 1.506382 2.544079 3.147051 3.346256 8 H 3.822824 2.122258 3.275985 4.230710 4.268765 9 H 2.766431 2.156607 3.312136 3.317810 3.403512 10 C 3.128035 2.543562 1.506208 2.789533 3.959799 11 H 4.212309 3.272383 2.121284 3.840822 4.984255 12 H 3.298248 3.315455 2.156500 2.800716 4.286814 13 H 3.649329 3.805630 1.090887 2.575510 4.436554 14 H 2.579678 1.090845 3.805689 3.658803 2.353080 15 C 3.030547 2.404959 1.372230 2.676213 3.357044 16 H 3.805193 3.376859 2.153461 3.308747 3.998337 17 C 2.686695 1.372005 2.404834 3.022128 2.666005 18 H 3.326251 2.153210 3.376529 3.789491 2.960010 19 C 2.305268 3.784148 3.742654 2.303326 3.238721 20 H 3.016959 4.755039 4.716801 3.013010 3.795847 21 H 3.010286 3.906873 3.851316 3.009166 3.961775 22 O 2.282732 3.815778 2.828495 1.411686 3.307976 23 O 1.413735 2.859667 3.785642 2.280439 2.059943 6 7 8 9 10 6 H 0.000000 7 C 3.962156 0.000000 8 H 4.983659 1.111050 0.000000 9 H 4.297994 1.108559 1.769577 0.000000 10 C 3.366010 1.540344 2.178245 2.191475 0.000000 11 H 4.284647 2.178671 2.279451 2.903523 1.111156 12 H 3.454183 2.191686 2.899661 2.320564 1.108258 13 H 2.364721 3.511524 4.216639 4.166396 2.196579 14 H 4.409613 2.197083 2.580526 2.465507 3.511801 15 C 2.619155 2.914988 3.505207 3.839556 2.507651 16 H 2.900380 3.996869 4.529677 4.920376 3.485072 17 C 3.303659 2.509158 3.004740 3.380712 2.914123 18 H 3.928980 3.486815 3.856284 4.296901 3.996049 19 C 3.246434 3.353405 4.366459 2.757687 3.330171 20 H 3.808933 4.427300 5.426940 3.756676 4.407362 21 H 3.963275 3.066013 3.920688 2.322967 3.029158 22 O 2.065842 3.496178 4.561391 3.343956 2.921760 23 O 3.311535 2.905849 3.906593 2.345725 3.454822 11 12 13 14 15 11 H 0.000000 12 H 1.768597 0.000000 13 H 2.581061 2.462959 0.000000 14 H 4.213691 4.171444 4.872763 0.000000 15 C 2.998952 3.381272 2.152131 3.405192 0.000000 16 H 3.849364 4.297183 2.514918 4.289843 1.084970 17 C 3.500636 3.841401 3.405528 2.150846 1.429904 18 H 4.525049 4.922246 4.290078 2.512954 2.173276 19 C 4.341991 2.719655 4.099024 4.167749 4.565677 20 H 5.404903 3.725795 4.958563 5.024606 5.508976 21 H 3.881093 2.251784 4.222082 4.313695 4.822405 22 O 3.918957 2.378489 2.912046 4.494909 3.762581 23 O 4.520710 3.285048 4.450420 2.970288 4.195684 16 17 18 19 20 16 H 0.000000 17 C 2.173289 0.000000 18 H 2.479889 1.084965 0.000000 19 C 5.419742 4.582296 5.443318 0.000000 20 H 6.285338 5.524710 6.308426 1.097883 0.000000 21 H 5.767571 4.844941 5.799756 1.096861 1.860464 22 O 4.452333 4.193366 5.075455 1.454968 2.077875 23 O 5.082482 3.790447 4.495770 1.452906 2.080058 21 22 23 21 H 0.000000 22 O 2.084032 0.000000 23 O 2.081725 2.330886 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 0.638923 -0.673685 -1.015820 2 6 0 -1.149020 -1.361252 0.066081 3 6 0 -1.102629 1.364753 0.160449 4 6 0 0.646533 0.703295 -0.998390 5 1 0 0.323308 -1.411839 -1.728673 6 1 0 0.305973 1.461800 -1.676315 7 6 0 -0.705131 -0.820900 1.400310 8 1 0 -1.411246 -1.206815 2.166406 9 1 0 0.287058 -1.235263 1.670062 10 6 0 -0.682218 0.718327 1.454300 11 1 0 -1.381136 1.071157 2.242775 12 1 0 0.319412 1.083445 1.757057 13 1 0 -0.906953 2.436479 0.104335 14 1 0 -0.991194 -2.432605 -0.065210 15 6 0 -2.009236 0.759486 -0.673055 16 1 0 -2.578413 1.320075 -1.407180 17 6 0 -2.031873 -0.669331 -0.723991 18 1 0 -2.616623 -1.157917 -1.496325 19 6 0 2.373818 -0.008676 0.348791 20 1 0 3.407456 -0.004310 -0.021234 21 1 0 2.254883 -0.022623 1.439096 22 8 0 1.698446 1.166990 -0.179047 23 8 0 1.690613 -1.163701 -0.208059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8975209 1.0945209 1.0178791 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2219351693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004653 -0.001449 -0.001281 Ang= 0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.776427679597E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9998 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 0.016067500 0.002860820 -0.010616872 2 6 -0.015572894 -0.004906862 0.008537650 3 6 -0.016610690 0.005305449 0.008690904 4 6 0.013868411 -0.003392409 -0.008985396 5 1 -0.000350602 0.000648597 0.000687477 6 1 0.000928556 -0.000225655 0.000096453 7 6 -0.000484550 0.000013802 0.000004060 8 1 0.000179026 -0.000039348 0.000116767 9 1 0.000058674 -0.000061665 -0.000135201 10 6 -0.000076779 0.000038738 -0.000138247 11 1 0.000130303 -0.000017686 0.000124796 12 1 0.000030761 0.000005791 -0.000176772 13 1 -0.000265415 -0.000299697 0.000014063 14 1 -0.000214366 0.000299423 0.000057143 15 6 0.000571820 -0.000318938 0.001217727 16 1 0.000255416 0.000164017 -0.000203782 17 6 0.000641546 0.000319006 0.001187702 18 1 0.000235288 -0.000155393 -0.000148809 19 6 0.000016518 0.000469443 -0.000087035 20 1 0.000130267 -0.000214229 -0.000066524 21 1 -0.000031162 0.000114388 0.000218404 22 8 0.000397398 -0.000630135 -0.000226736 23 8 0.000094974 0.000022541 -0.000167772 ------------------------------------------------------------------- Cartesian Forces: Max 0.016610690 RMS 0.004489010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018901945 RMS 0.002140522 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 5 6 7 8 DE= -1.23D-04 DEPred=-1.03D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 8.61D-02 DXNew= 3.5904D+00 2.5828D-01 Trust test= 1.19D+00 RLast= 8.61D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00706 0.00840 0.01112 0.01824 0.02022 Eigenvalues --- 0.02030 0.02235 0.02332 0.02542 0.03382 Eigenvalues --- 0.03696 0.03740 0.04404 0.04428 0.05064 Eigenvalues --- 0.05095 0.05490 0.07134 0.07220 0.07342 Eigenvalues --- 0.07695 0.08279 0.08336 0.08706 0.08857 Eigenvalues --- 0.09957 0.10759 0.11043 0.11301 0.11391 Eigenvalues --- 0.11646 0.12896 0.13275 0.15233 0.15462 Eigenvalues --- 0.16001 0.20049 0.21527 0.26126 0.30338 Eigenvalues --- 0.31303 0.32675 0.32908 0.32920 0.32998 Eigenvalues --- 0.33151 0.33164 0.33290 0.33364 0.33733 Eigenvalues --- 0.33764 0.33951 0.34781 0.35985 0.36215 Eigenvalues --- 0.36281 0.44581 0.49357 0.53806 0.55352 Eigenvalues --- 0.617191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-4.52763729D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19100 -0.13008 -0.06092 Iteration 1 RMS(Cart)= 0.00631387 RMS(Int)= 0.00003217 Iteration 2 RMS(Cart)= 0.00002592 RMS(Int)= 0.00002422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002422 Iteration 1 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.01830 0.00000 0.00000 0.00000 4.15740 R2 2.60236 0.00003 -0.00056 0.00191 0.00137 2.60374 R3 2.02883 -0.00080 0.00062 -0.00261 -0.00199 2.02684 R4 2.67157 0.00002 -0.00054 -0.00035 -0.00088 2.67069 R5 2.84665 -0.00002 0.00070 0.00008 0.00079 2.84744 R6 2.06140 -0.00033 -0.00030 -0.00081 -0.00111 2.06029 R7 2.59271 -0.00087 0.00065 -0.00299 -0.00233 2.59038 R8 4.15740 0.01890 0.00000 0.00000 0.00000 4.15740 R9 2.84632 0.00010 0.00065 0.00001 0.00065 2.84697 R10 2.06148 -0.00034 -0.00038 -0.00083 -0.00121 2.06027 R11 2.59314 -0.00103 0.00058 -0.00286 -0.00227 2.59086 R12 2.02729 -0.00052 0.00057 -0.00170 -0.00113 2.02617 R13 2.66770 0.00000 0.00038 0.00012 0.00051 2.66821 R14 2.09958 -0.00002 0.00112 0.00016 0.00128 2.10086 R15 2.09487 0.00004 -0.00085 0.00007 -0.00077 2.09410 R16 2.91083 0.00044 -0.00073 0.00050 -0.00024 2.91058 R17 2.09978 0.00000 0.00093 0.00020 0.00113 2.10091 R18 2.09430 -0.00002 -0.00062 -0.00003 -0.00065 2.09366 R19 2.05030 0.00008 -0.00023 0.00040 0.00017 2.05046 R20 2.70213 0.00029 -0.00061 -0.00084 -0.00143 2.70069 R21 2.05029 0.00005 -0.00009 0.00035 0.00027 2.05055 R22 2.07470 0.00014 -0.00033 0.00043 0.00010 2.07480 R23 2.07277 0.00022 -0.00041 0.00065 0.00024 2.07301 R24 2.74949 -0.00011 -0.00023 -0.00092 -0.00118 2.74831 R25 2.74559 0.00026 0.00046 0.00041 0.00084 2.74643 A1 1.88680 -0.00121 -0.00043 -0.00179 -0.00224 1.88455 A2 1.44318 0.00049 -0.00455 -0.00404 -0.00851 1.43468 A3 1.78776 0.00068 -0.00127 -0.00036 -0.00163 1.78613 A4 2.34271 -0.00004 0.00164 0.00101 0.00249 2.34520 A5 1.91265 0.00009 0.00048 0.00018 0.00065 1.91330 A6 1.93880 0.00006 0.00099 0.00190 0.00276 1.94156 A7 1.65488 0.00060 -0.00109 -0.00028 -0.00138 1.65350 A8 1.70134 -0.00086 0.00411 0.00156 0.00569 1.70703 A9 1.65304 0.00043 0.00032 0.00030 0.00061 1.65365 A10 2.00013 0.00024 -0.00037 -0.00068 -0.00107 1.99906 A11 2.11619 -0.00064 -0.00082 0.00079 -0.00003 2.11616 A12 2.11659 0.00033 0.00012 -0.00063 -0.00055 2.11604 A13 1.67249 0.00033 -0.00258 -0.00433 -0.00691 1.66558 A14 1.69680 -0.00072 0.00323 0.00147 0.00471 1.70151 A15 1.64359 0.00048 0.00099 0.00209 0.00307 1.64665 A16 1.99957 0.00022 0.00014 -0.00014 0.00003 1.99960 A17 2.11400 -0.00060 -0.00064 0.00124 0.00061 2.11461 A18 2.11835 0.00034 -0.00007 -0.00089 -0.00100 2.11735 A19 1.87854 -0.00126 0.00133 0.00100 0.00226 1.88080 A20 2.34230 0.00001 -0.00127 0.00043 -0.00087 2.34143 A21 1.91761 -0.00008 -0.00015 -0.00134 -0.00153 1.91608 A22 1.43830 0.00063 -0.00092 0.00029 -0.00059 1.43770 A23 1.75989 0.00115 0.00297 0.00766 0.01064 1.77052 A24 1.95096 -0.00003 0.00023 -0.00237 -0.00218 1.94879 A25 1.87429 0.00013 -0.00159 0.00133 -0.00027 1.87402 A26 1.92323 -0.00025 0.00094 -0.00168 -0.00075 1.92248 A27 1.97564 0.00015 0.00063 -0.00041 0.00023 1.97587 A28 1.84544 -0.00001 -0.00007 -0.00068 -0.00074 1.84470 A29 1.90962 -0.00047 -0.00079 0.00100 0.00021 1.90983 A30 1.93015 0.00043 0.00076 0.00048 0.00121 1.93137 A31 1.97643 0.00031 0.00042 -0.00056 -0.00015 1.97628 A32 1.87309 0.00005 -0.00143 0.00145 0.00002 1.87311 A33 1.92361 -0.00024 0.00075 -0.00162 -0.00087 1.92274 A34 1.91009 -0.00053 -0.00070 0.00050 -0.00020 1.90989 A35 1.93075 0.00033 0.00069 0.00031 0.00100 1.93175 A36 1.84421 0.00005 0.00017 0.00002 0.00019 1.84440 A37 2.12903 -0.00040 -0.00022 -0.00149 -0.00175 2.12728 A38 2.06331 0.00040 0.00052 0.00040 0.00091 2.06422 A39 2.07589 0.00005 0.00049 0.00038 0.00083 2.07671 A40 2.06375 0.00059 0.00061 0.00031 0.00090 2.06466 A41 2.12895 -0.00051 -0.00028 -0.00153 -0.00183 2.12712 A42 2.07587 -0.00003 0.00036 0.00036 0.00068 2.07655 A43 2.02323 0.00001 0.00045 0.00028 0.00073 2.02396 A44 1.88761 0.00031 -0.00092 0.00142 0.00051 1.88811 A45 1.89305 -0.00011 0.00060 -0.00159 -0.00098 1.89207 A46 1.89711 -0.00021 0.00080 -0.00040 0.00041 1.89752 A47 1.89640 0.00003 -0.00099 0.00064 -0.00034 1.89606 A48 1.85986 -0.00005 0.00002 -0.00042 -0.00042 1.85944 A49 1.86610 0.00013 -0.00010 0.00131 0.00123 1.86733 A50 1.86842 -0.00008 -0.00026 0.00026 0.00002 1.86844 D1 -1.13756 0.00016 0.00295 0.00559 0.00854 -1.12902 D2 3.12768 -0.00006 0.00289 0.00609 0.00900 3.13668 D3 0.99102 -0.00033 0.00200 0.00639 0.00839 0.99941 D4 2.80236 0.00021 0.00289 0.00611 0.00897 2.81132 D5 0.78442 -0.00002 0.00282 0.00661 0.00942 0.79384 D6 -1.35225 -0.00028 0.00194 0.00691 0.00882 -1.34343 D7 0.88132 0.00010 0.00272 0.00490 0.00761 0.88893 D8 -1.13662 -0.00013 0.00266 0.00541 0.00807 -1.12855 D9 3.00990 -0.00040 0.00177 0.00571 0.00747 3.01736 D10 0.03216 -0.00024 -0.00338 -0.00802 -0.01142 0.02074 D11 -1.65465 0.00011 -0.00284 -0.00964 -0.01247 -1.66712 D12 1.93353 0.00044 0.00062 0.00073 0.00133 1.93486 D13 1.73473 -0.00077 -0.00971 -0.01532 -0.02508 1.70965 D14 0.04793 -0.00042 -0.00917 -0.01694 -0.02613 0.02179 D15 -2.64708 -0.00009 -0.00571 -0.00658 -0.01234 -2.65941 D16 -1.90341 -0.00047 -0.00192 -0.00678 -0.00870 -1.91211 D17 2.69297 -0.00012 -0.00138 -0.00840 -0.00975 2.68322 D18 -0.00203 0.00021 0.00208 0.00197 0.00405 0.00201 D19 -1.98882 0.00069 0.00004 0.00116 0.00122 -1.98760 D20 0.01125 -0.00031 -0.00088 -0.00098 -0.00187 0.00939 D21 2.77828 -0.00011 0.00527 0.00531 0.01056 2.78884 D22 -2.98337 0.00071 -0.00085 0.00351 0.00265 -2.98072 D23 -0.98134 0.00065 -0.00131 0.00257 0.00124 -0.98010 D24 1.19020 0.00112 0.00085 0.00160 0.00243 1.19263 D25 -1.22928 0.00009 0.00314 0.00499 0.00813 -1.22116 D26 0.77274 0.00003 0.00268 0.00406 0.00673 0.77946 D27 2.94429 0.00050 0.00484 0.00309 0.00791 2.95220 D28 1.58091 -0.00006 -0.00039 0.00319 0.00280 1.58371 D29 -2.70025 -0.00013 -0.00086 0.00225 0.00140 -2.69886 D30 -0.52871 0.00035 0.00130 0.00128 0.00258 -0.52613 D31 -1.16507 -0.00111 0.00065 -0.00034 0.00034 -1.16474 D32 1.79163 -0.00076 0.00460 -0.00570 -0.00109 1.79055 D33 0.55486 -0.00024 -0.00058 -0.00034 -0.00093 0.55394 D34 -2.77162 0.00011 0.00337 -0.00571 -0.00235 -2.77396 D35 -2.94017 -0.00044 -0.00445 -0.00225 -0.00670 -2.94687 D36 0.01654 -0.00009 -0.00050 -0.00762 -0.00812 0.00842 D37 1.07927 -0.00006 0.00306 0.00874 0.01183 1.09111 D38 -2.86373 0.00000 0.00160 0.00941 0.01101 -2.85272 D39 -0.92933 -0.00002 0.00149 0.00650 0.00796 -0.92137 D40 3.09920 0.00010 0.00331 0.00803 0.01135 3.11055 D41 -0.84380 0.00016 0.00185 0.00870 0.01052 -0.83328 D42 1.09060 0.00014 0.00174 0.00579 0.00748 1.09807 D43 -1.04822 0.00042 0.00393 0.00778 0.01174 -1.03648 D44 1.29196 0.00048 0.00246 0.00844 0.01092 1.30288 D45 -3.05682 0.00046 0.00236 0.00554 0.00787 -3.04895 D46 -1.18126 -0.00106 0.00011 -0.00221 -0.00209 -1.18334 D47 2.99206 -0.00062 0.00172 -0.00349 -0.00176 2.99030 D48 0.99195 -0.00058 0.00191 -0.00347 -0.00156 0.99040 D49 -2.93869 -0.00046 -0.00227 -0.00172 -0.00399 -2.94268 D50 1.23463 -0.00003 -0.00067 -0.00299 -0.00367 1.23096 D51 -0.76547 0.00002 -0.00048 -0.00298 -0.00347 -0.76894 D52 0.53708 -0.00040 -0.00046 -0.00220 -0.00266 0.53442 D53 -1.57279 0.00004 0.00114 -0.00348 -0.00234 -1.57512 D54 2.71030 0.00008 0.00133 -0.00346 -0.00213 2.70816 D55 -1.78220 0.00060 -0.00577 0.00362 -0.00215 -1.78435 D56 1.17231 0.00093 -0.00135 -0.00074 -0.00210 1.17021 D57 2.76652 0.00001 -0.00323 0.00721 0.00399 2.77051 D58 -0.56215 0.00034 0.00119 0.00286 0.00404 -0.55811 D59 -0.01816 0.00012 -0.00132 0.00652 0.00519 -0.01297 D60 2.93635 0.00045 0.00310 0.00216 0.00524 2.94159 D61 -0.00802 -0.00003 -0.00242 -0.00213 -0.00454 -0.01256 D62 1.97113 -0.00092 0.00041 0.00215 0.00253 1.97366 D63 -2.80969 0.00021 0.00059 0.00504 0.00562 -2.80407 D64 -0.00427 0.00006 -0.00068 0.00009 -0.00059 -0.00486 D65 2.08455 -0.00005 -0.00271 0.00190 -0.00080 2.08375 D66 -2.17360 -0.00011 -0.00251 0.00240 -0.00011 -2.17371 D67 -2.09377 0.00012 0.00148 -0.00202 -0.00055 -2.09431 D68 -0.00495 0.00002 -0.00055 -0.00020 -0.00075 -0.00570 D69 2.02009 -0.00005 -0.00035 0.00029 -0.00006 2.02003 D70 2.16351 0.00016 0.00159 -0.00206 -0.00047 2.16303 D71 -2.03086 0.00006 -0.00044 -0.00024 -0.00068 -2.03154 D72 -0.00582 0.00000 -0.00024 0.00025 0.00001 -0.00581 D73 0.00350 -0.00002 -0.00072 -0.00168 -0.00240 0.00110 D74 -2.95895 -0.00030 -0.00447 0.00372 -0.00075 -2.95969 D75 2.96384 0.00025 0.00348 -0.00611 -0.00264 2.96121 D76 0.00139 -0.00004 -0.00027 -0.00071 -0.00098 0.00041 D77 2.04679 -0.00016 0.00206 0.00012 0.00218 2.04896 D78 -2.02630 -0.00007 0.00255 0.00115 0.00370 -2.02261 D79 0.01457 -0.00016 0.00181 0.00148 0.00328 0.01786 D80 -2.04435 0.00000 0.00016 -0.00097 -0.00081 -2.04515 D81 2.02558 0.00003 -0.00014 -0.00069 -0.00084 2.02475 D82 -0.01577 0.00028 -0.00060 -0.00033 -0.00092 -0.01669 Item Value Threshold Converged? Maximum Force 0.001377 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.028326 0.001800 NO RMS Displacement 0.006313 0.001200 NO Predicted change in Energy=-4.127840D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624307 -0.699482 -0.978000 2 6 0 -1.150166 -1.369076 0.136849 3 6 0 -1.145153 1.359208 0.125932 4 6 0 0.616171 0.678110 -1.002714 5 1 0 0.304343 -1.463753 -1.659097 6 1 0 0.271173 1.410482 -1.705725 7 6 0 -0.707285 -0.770589 1.446854 8 1 0 -1.403416 -1.138057 2.231907 9 1 0 0.291890 -1.160052 1.726072 10 6 0 -0.708145 0.769616 1.441646 11 1 0 -1.409147 1.141666 2.220217 12 1 0 0.288608 1.162407 1.723917 13 1 0 -0.970272 2.430971 0.029067 14 1 0 -0.982998 -2.442947 0.050142 15 6 0 -2.043109 0.708021 -0.679886 16 1 0 -2.621266 1.231809 -1.434030 17 6 0 -2.045072 -0.721112 -0.674508 18 1 0 -2.624440 -1.248847 -1.425031 19 6 0 2.358047 0.025735 0.357099 20 1 0 3.390155 0.027126 -0.017351 21 1 0 2.242833 0.045229 1.447846 22 8 0 1.669617 1.176616 -0.205620 23 8 0 1.683785 -1.153276 -0.160136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.930505 2.728311 0.000000 4 C 1.377838 2.934199 2.200000 0.000000 5 H 1.072557 2.313003 3.640945 2.261780 0.000000 6 H 2.259698 3.625082 2.315940 1.072201 2.874804 7 C 2.767329 1.506799 2.544130 3.138574 3.339281 8 H 3.821978 2.122917 3.276914 4.223739 4.261741 9 H 2.763083 2.156118 3.312433 3.306096 3.398787 10 C 3.128636 2.543990 1.506551 2.781561 3.953185 11 H 4.213473 3.272815 2.122038 3.834590 4.977282 12 H 3.298436 3.316212 2.155912 2.788613 4.282727 13 H 3.654669 3.805830 1.090249 2.579515 4.432089 14 H 2.584603 1.090258 3.806366 3.661536 2.353204 15 C 3.030684 2.403900 1.371026 2.678970 3.344546 16 H 3.804154 3.375855 2.151423 3.312644 3.984456 17 C 2.686663 1.370771 2.403808 3.024525 2.653428 18 H 3.325055 2.151140 3.375756 3.793820 2.945970 19 C 2.305273 3.781742 3.755530 2.304087 3.240574 20 H 3.016740 4.752649 4.729058 3.014914 3.800038 21 H 3.009809 3.902745 3.866840 3.008623 3.960791 22 O 2.282321 3.814317 2.840106 1.411955 3.308794 23 O 1.413267 2.857631 3.794378 2.281164 2.060617 6 7 8 9 10 6 H 0.000000 7 C 3.956412 0.000000 8 H 4.980386 1.111729 0.000000 9 H 4.287808 1.108149 1.769298 0.000000 10 C 3.357933 1.540215 2.178792 2.191938 0.000000 11 H 4.278873 2.178858 2.279760 2.904412 1.111754 12 H 3.438646 2.192040 2.900540 2.322463 1.107916 13 H 2.364759 3.511306 4.216407 4.167533 2.196404 14 H 4.416438 2.196270 2.576740 2.465745 3.511750 15 C 2.627108 2.914402 3.506530 3.838040 2.507353 16 H 2.910660 3.996550 4.531944 4.918711 3.484704 17 C 3.312414 2.508445 3.005464 3.378881 2.913374 18 H 3.941496 3.485963 3.856990 4.294451 3.995524 19 C 3.244658 3.349322 4.360954 2.747578 3.336336 20 H 3.806879 4.423715 5.421728 3.748088 4.413165 21 H 3.961864 3.060843 3.912806 2.310042 3.038594 22 O 2.064135 3.488831 4.554425 3.330103 2.921111 23 O 3.310161 2.906215 3.905498 2.344184 3.461871 11 12 13 14 15 11 H 0.000000 12 H 1.768931 0.000000 13 H 2.579934 2.463037 0.000000 14 H 4.211921 4.173378 4.873980 0.000000 15 C 3.000093 3.379592 2.149919 3.403730 0.000000 16 H 3.851088 4.294742 2.510861 4.288417 1.085058 17 C 3.500540 3.840071 3.403798 2.148915 1.429145 18 H 4.525409 4.920962 4.288558 2.509252 2.173136 19 C 4.348363 2.728149 4.119524 4.165476 4.572858 20 H 5.411304 3.733694 4.979352 5.022975 5.515698 21 H 3.890462 2.267885 4.246028 4.307038 4.830718 22 O 3.919783 2.372868 2.932150 4.494777 3.772114 23 O 4.527590 3.295234 4.463927 2.969714 4.198132 16 17 18 19 20 16 H 0.000000 17 C 2.173195 0.000000 18 H 2.480674 1.085106 0.000000 19 C 5.427367 4.583607 5.442951 0.000000 20 H 6.292489 5.525704 6.307537 1.097935 0.000000 21 H 5.776906 4.845389 5.798138 1.096988 1.861042 22 O 4.463599 4.197635 5.080232 1.454343 2.077744 23 O 5.083788 3.788894 4.491091 1.453350 2.079768 21 22 23 21 H 0.000000 22 O 2.083881 0.000000 23 O 2.081959 2.330378 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 0.639907 -0.678747 -1.011168 2 6 0 -1.143028 -1.362534 0.081341 3 6 0 -1.113872 1.364889 0.144545 4 6 0 0.644008 0.699026 -0.998472 5 1 0 0.314800 -1.421371 -1.713445 6 1 0 0.307149 1.453251 -1.682055 7 6 0 -0.697950 -0.803790 1.408049 8 1 0 -1.399143 -1.186220 2.181363 9 1 0 0.297085 -1.209566 1.678690 10 6 0 -0.685183 0.735936 1.444676 11 1 0 -1.384694 1.092941 2.231588 12 1 0 0.314338 1.112033 1.739612 13 1 0 -0.929296 2.437287 0.077195 14 1 0 -0.985156 -2.435101 -0.034150 15 6 0 -2.015654 0.743831 -0.680554 16 1 0 -2.587386 1.293020 -1.421408 17 6 0 -2.030263 -0.684848 -0.714000 18 1 0 -2.612510 -1.186839 -1.479800 19 6 0 2.376852 -0.005495 0.346787 20 1 0 3.409808 -0.003127 -0.025312 21 1 0 2.259255 -0.014589 1.437415 22 8 0 1.699946 1.166317 -0.185913 23 8 0 1.693410 -1.163984 -0.203702 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999977 1.0935871 1.0163709 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2100182926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005045 -0.000397 -0.001290 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.781662359941E-02 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9998 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 0.015759199 0.004049453 -0.010034316 2 6 -0.015453927 -0.005243181 0.010049642 3 6 -0.015854702 0.005401252 0.009682502 4 6 0.014670964 -0.004562596 -0.009503465 5 1 -0.000016484 0.000365659 0.000158754 6 1 0.000578033 -0.000009327 0.000015565 7 6 -0.000816845 -0.000143789 0.000149976 8 1 0.000346469 0.000103923 -0.000122186 9 1 0.000215638 -0.000040571 -0.000025868 10 6 -0.000512414 0.000143195 0.000042041 11 1 0.000321458 -0.000103225 -0.000079089 12 1 0.000205176 -0.000011891 -0.000061323 13 1 -0.000009461 0.000032080 -0.000033440 14 1 0.000120494 -0.000015241 -0.000098302 15 6 -0.000044284 0.000080706 0.000391726 16 1 0.000091739 0.000077733 -0.000256788 17 6 -0.000042603 -0.000009835 0.000248819 18 1 0.000070161 -0.000067716 -0.000207364 19 6 -0.000061285 0.000212936 -0.000142945 20 1 0.000120963 -0.000153186 -0.000015187 21 1 0.000017470 0.000100692 0.000158943 22 8 0.000168722 -0.000268763 -0.000066539 23 8 0.000125519 0.000061691 -0.000251158 ------------------------------------------------------------------- Cartesian Forces: Max 0.015854702 RMS 0.004561942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018987537 RMS 0.002162787 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 5 6 7 8 9 DE= -5.23D-05 DEPred=-4.13D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 6.80D-02 DXNew= 3.5904D+00 2.0402D-01 Trust test= 1.27D+00 RLast= 6.80D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00609 0.00769 0.01114 0.01812 0.02025 Eigenvalues --- 0.02035 0.02162 0.02319 0.02732 0.03363 Eigenvalues --- 0.03576 0.03696 0.04333 0.04495 0.05063 Eigenvalues --- 0.05092 0.05501 0.07140 0.07204 0.07336 Eigenvalues --- 0.07686 0.08281 0.08303 0.08709 0.08898 Eigenvalues --- 0.09980 0.10820 0.10946 0.11261 0.11318 Eigenvalues --- 0.11661 0.12680 0.13244 0.15234 0.15453 Eigenvalues --- 0.16009 0.19974 0.21150 0.26220 0.29694 Eigenvalues --- 0.31305 0.32449 0.32908 0.32919 0.32984 Eigenvalues --- 0.33158 0.33240 0.33292 0.33575 0.33762 Eigenvalues --- 0.33829 0.34166 0.34825 0.36188 0.36215 Eigenvalues --- 0.36410 0.44420 0.49303 0.52566 0.54826 Eigenvalues --- 0.627381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.11482972D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.73970 -0.74991 -0.11178 0.12199 Iteration 1 RMS(Cart)= 0.00586704 RMS(Int)= 0.00003081 Iteration 2 RMS(Cart)= 0.00002201 RMS(Int)= 0.00002641 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002641 Iteration 1 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.01883 0.00000 0.00000 0.00000 4.15740 R2 2.60374 -0.00043 0.00254 0.00030 0.00284 2.60657 R3 2.02684 -0.00036 -0.00264 0.00055 -0.00209 2.02475 R4 2.67069 -0.00003 -0.00020 -0.00050 -0.00071 2.66998 R5 2.84744 0.00006 0.00066 -0.00088 -0.00022 2.84722 R6 2.06029 0.00004 -0.00061 0.00058 -0.00003 2.06026 R7 2.59038 0.00033 -0.00066 0.00077 0.00010 2.59049 R8 4.15740 0.01899 0.00000 0.00000 0.00000 4.15740 R9 2.84697 0.00020 0.00053 -0.00064 -0.00010 2.84687 R10 2.06027 0.00003 -0.00066 0.00053 -0.00013 2.06014 R11 2.59086 0.00011 -0.00068 0.00033 -0.00037 2.59049 R12 2.02617 -0.00020 -0.00179 0.00065 -0.00114 2.02502 R13 2.66821 0.00004 -0.00018 0.00033 0.00016 2.66836 R14 2.10086 -0.00034 0.00018 -0.00120 -0.00102 2.09984 R15 2.09410 0.00020 0.00023 0.00035 0.00058 2.09468 R16 2.91058 0.00057 0.00075 -0.00164 -0.00089 2.90970 R17 2.10091 -0.00029 0.00022 -0.00111 -0.00089 2.10002 R18 2.09366 0.00016 0.00006 0.00044 0.00050 2.09415 R19 2.05046 0.00017 0.00053 0.00026 0.00079 2.05125 R20 2.70069 0.00075 -0.00094 0.00009 -0.00086 2.69983 R21 2.05055 0.00014 0.00046 0.00027 0.00074 2.05129 R22 2.07480 0.00012 0.00042 0.00003 0.00044 2.07524 R23 2.07301 0.00016 0.00065 -0.00001 0.00063 2.07364 R24 2.74831 -0.00009 -0.00104 -0.00010 -0.00113 2.74718 R25 2.74643 0.00007 0.00017 0.00019 0.00036 2.74680 A1 1.88455 -0.00114 -0.00150 -0.00056 -0.00209 1.88246 A2 1.43468 0.00062 -0.00087 0.00052 -0.00043 1.43425 A3 1.78613 0.00059 -0.00088 0.00054 -0.00033 1.78581 A4 2.34520 -0.00003 -0.00023 -0.00066 -0.00073 2.34447 A5 1.91330 0.00010 -0.00024 0.00027 0.00006 1.91336 A6 1.94156 -0.00003 0.00174 0.00020 0.00208 1.94364 A7 1.65350 0.00056 -0.00053 0.00179 0.00127 1.65476 A8 1.70703 -0.00084 0.00088 -0.00103 -0.00015 1.70688 A9 1.65365 0.00035 0.00034 -0.00094 -0.00060 1.65305 A10 1.99906 0.00027 -0.00057 -0.00009 -0.00063 1.99843 A11 2.11616 -0.00055 0.00093 0.00019 0.00112 2.11728 A12 2.11604 0.00024 -0.00067 -0.00001 -0.00064 2.11540 A13 1.66558 0.00039 -0.00374 -0.00065 -0.00442 1.66116 A14 1.70151 -0.00075 0.00094 0.00022 0.00118 1.70269 A15 1.64665 0.00043 0.00166 0.00067 0.00236 1.64901 A16 1.99960 0.00024 -0.00009 -0.00039 -0.00050 1.99910 A17 2.11461 -0.00053 0.00135 0.00048 0.00184 2.11645 A18 2.11735 0.00025 -0.00094 -0.00019 -0.00109 2.11627 A19 1.88080 -0.00110 0.00070 0.00013 0.00083 1.88163 A20 2.34143 0.00010 0.00007 0.00013 0.00016 2.34159 A21 1.91608 0.00000 -0.00129 -0.00016 -0.00148 1.91460 A22 1.43770 0.00056 0.00153 0.00011 0.00166 1.43936 A23 1.77052 0.00080 0.00655 0.00306 0.00962 1.78015 A24 1.94879 -0.00013 -0.00214 -0.00121 -0.00341 1.94538 A25 1.87402 0.00007 0.00166 0.00080 0.00247 1.87649 A26 1.92248 -0.00018 -0.00157 0.00004 -0.00151 1.92098 A27 1.97587 0.00025 -0.00037 0.00012 -0.00026 1.97561 A28 1.84470 0.00002 -0.00062 -0.00011 -0.00074 1.84396 A29 1.90983 -0.00042 0.00091 0.00007 0.00098 1.91080 A30 1.93137 0.00023 0.00001 -0.00087 -0.00084 1.93053 A31 1.97628 0.00038 -0.00047 0.00010 -0.00037 1.97591 A32 1.87311 0.00001 0.00172 0.00100 0.00272 1.87584 A33 1.92274 -0.00019 -0.00148 -0.00005 -0.00152 1.92123 A34 1.90989 -0.00046 0.00041 0.00009 0.00051 1.91040 A35 1.93175 0.00017 -0.00007 -0.00106 -0.00113 1.93062 A36 1.84440 0.00005 -0.00004 -0.00001 -0.00005 1.84435 A37 2.12728 -0.00017 -0.00151 0.00057 -0.00088 2.12640 A38 2.06422 0.00024 0.00022 -0.00050 -0.00028 2.06394 A39 2.07671 -0.00003 0.00035 0.00006 0.00047 2.07718 A40 2.06466 0.00036 0.00005 -0.00050 -0.00045 2.06421 A41 2.12712 -0.00022 -0.00149 0.00062 -0.00082 2.12630 A42 2.07655 -0.00008 0.00036 0.00008 0.00048 2.07703 A43 2.02396 -0.00003 0.00033 -0.00043 -0.00010 2.02387 A44 1.88811 0.00027 0.00118 0.00027 0.00146 1.88957 A45 1.89207 -0.00001 -0.00136 -0.00014 -0.00150 1.89057 A46 1.89752 -0.00016 -0.00049 0.00009 -0.00041 1.89711 A47 1.89606 0.00002 0.00072 0.00001 0.00072 1.89678 A48 1.85944 -0.00009 -0.00046 0.00026 -0.00019 1.85925 A49 1.86733 0.00004 0.00144 -0.00018 0.00126 1.86860 A50 1.86844 -0.00004 0.00053 -0.00017 0.00033 1.86877 D1 -1.12902 0.00027 0.00424 0.00427 0.00850 -1.12052 D2 3.13668 0.00002 0.00477 0.00419 0.00893 -3.13757 D3 0.99941 -0.00015 0.00515 0.00459 0.00974 1.00915 D4 2.81132 0.00024 0.00475 0.00487 0.00966 2.82099 D5 0.79384 0.00000 0.00529 0.00479 0.01009 0.80393 D6 -1.34343 -0.00017 0.00567 0.00519 0.01090 -1.33253 D7 0.88893 0.00020 0.00295 0.00461 0.00758 0.89652 D8 -1.12855 -0.00005 0.00349 0.00452 0.00801 -1.12054 D9 3.01736 -0.00021 0.00387 0.00493 0.00882 3.02618 D10 0.02074 -0.00016 -0.00633 -0.00445 -0.01076 0.00998 D11 -1.66712 0.00009 -0.00931 -0.00479 -0.01410 -1.68122 D12 1.93486 0.00023 0.00104 -0.00091 0.00014 1.93500 D13 1.70965 -0.00042 -0.00936 -0.00455 -0.01385 1.69580 D14 0.02179 -0.00017 -0.01233 -0.00489 -0.01719 0.00460 D15 -2.65941 -0.00004 -0.00198 -0.00101 -0.00294 -2.66236 D16 -1.91211 -0.00032 -0.00443 -0.00493 -0.00936 -1.92146 D17 2.68322 -0.00007 -0.00740 -0.00527 -0.01270 2.67052 D18 0.00201 0.00007 0.00295 -0.00139 0.00155 0.00356 D19 -1.98760 0.00076 0.00068 0.00123 0.00192 -1.98568 D20 0.00939 -0.00020 -0.00156 0.00097 -0.00059 0.00879 D21 2.78884 -0.00013 0.00162 0.00042 0.00210 2.79094 D22 -2.98072 0.00062 0.00348 -0.00010 0.00337 -2.97735 D23 -0.98010 0.00058 0.00284 0.00022 0.00306 -0.97704 D24 1.19263 0.00093 0.00141 -0.00081 0.00061 1.19324 D25 -1.22116 -0.00001 0.00410 -0.00041 0.00370 -1.21746 D26 0.77946 -0.00004 0.00346 -0.00009 0.00339 0.78285 D27 2.95220 0.00031 0.00204 -0.00112 0.00093 2.95313 D28 1.58371 -0.00006 0.00323 -0.00014 0.00309 1.58679 D29 -2.69886 -0.00009 0.00259 0.00019 0.00278 -2.69608 D30 -0.52613 0.00025 0.00116 -0.00084 0.00032 -0.52581 D31 -1.16474 -0.00103 -0.00022 -0.00116 -0.00138 -1.16612 D32 1.79055 -0.00070 -0.00619 0.00005 -0.00614 1.78441 D33 0.55394 -0.00024 -0.00046 0.00039 -0.00006 0.55388 D34 -2.77396 0.00009 -0.00643 0.00161 -0.00482 -2.77878 D35 -2.94687 -0.00031 -0.00136 0.00068 -0.00068 -2.94754 D36 0.00842 0.00002 -0.00733 0.00189 -0.00544 0.00298 D37 1.09111 -0.00022 0.00710 0.00371 0.01080 1.10191 D38 -2.85272 -0.00007 0.00772 0.00390 0.01160 -2.84112 D39 -0.92137 -0.00017 0.00530 0.00247 0.00778 -0.91359 D40 3.11055 -0.00003 0.00641 0.00322 0.00965 3.12020 D41 -0.83328 0.00012 0.00703 0.00341 0.01045 -0.82284 D42 1.09807 0.00002 0.00460 0.00198 0.00662 1.10470 D43 -1.03648 0.00018 0.00602 0.00321 0.00922 -1.02725 D44 1.30288 0.00034 0.00664 0.00340 0.01002 1.31290 D45 -3.04895 0.00024 0.00422 0.00197 0.00620 -3.04275 D46 -1.18334 -0.00093 -0.00200 -0.00079 -0.00277 -1.18612 D47 2.99030 -0.00060 -0.00342 -0.00165 -0.00505 2.98524 D48 0.99040 -0.00058 -0.00356 -0.00216 -0.00571 0.98469 D49 -2.94268 -0.00033 -0.00121 -0.00066 -0.00186 -2.94454 D50 1.23096 0.00000 -0.00263 -0.00152 -0.00414 1.22682 D51 -0.76894 0.00002 -0.00277 -0.00203 -0.00479 -0.77373 D52 0.53442 -0.00028 -0.00209 -0.00032 -0.00241 0.53201 D53 -1.57512 0.00006 -0.00351 -0.00117 -0.00469 -1.57981 D54 2.70816 0.00008 -0.00364 -0.00169 -0.00534 2.70282 D55 -1.78435 0.00062 0.00451 -0.00083 0.00366 -1.78069 D56 1.17021 0.00093 -0.00046 -0.00004 -0.00052 1.16969 D57 2.77051 -0.00002 0.00765 -0.00056 0.00709 2.77761 D58 -0.55811 0.00029 0.00268 0.00023 0.00291 -0.55519 D59 -0.01297 0.00005 0.00651 -0.00017 0.00634 -0.00663 D60 2.94159 0.00037 0.00154 0.00062 0.00216 2.94375 D61 -0.01256 0.00009 -0.00311 0.00123 -0.00186 -0.01442 D62 1.97366 -0.00076 0.00038 0.00279 0.00317 1.97683 D63 -2.80407 0.00013 0.00421 0.00387 0.00804 -2.79603 D64 -0.00486 0.00004 0.00015 0.00072 0.00088 -0.00399 D65 2.08375 -0.00002 0.00232 0.00212 0.00444 2.08819 D66 -2.17371 -0.00013 0.00248 0.00154 0.00403 -2.16968 D67 -2.09431 0.00007 -0.00235 -0.00042 -0.00277 -2.09708 D68 -0.00570 0.00002 -0.00018 0.00098 0.00080 -0.00490 D69 2.02003 -0.00010 -0.00003 0.00041 0.00039 2.02042 D70 2.16303 0.00016 -0.00214 0.00019 -0.00195 2.16108 D71 -2.03154 0.00011 0.00004 0.00158 0.00161 -2.02993 D72 -0.00581 -0.00001 0.00019 0.00101 0.00120 -0.00461 D73 0.00110 0.00000 -0.00147 -0.00017 -0.00163 -0.00053 D74 -2.95969 -0.00030 0.00451 -0.00140 0.00313 -2.95657 D75 2.96121 0.00029 -0.00648 0.00066 -0.00584 2.95537 D76 0.00041 -0.00001 -0.00050 -0.00058 -0.00108 -0.00067 D77 2.04896 -0.00014 0.00084 -0.00050 0.00034 2.04930 D78 -2.02261 -0.00011 0.00172 -0.00080 0.00092 -2.02169 D79 0.01786 -0.00021 0.00208 -0.00061 0.00146 0.01931 D80 -2.04515 -0.00001 -0.00082 -0.00059 -0.00141 -2.04656 D81 2.02475 0.00002 -0.00081 0.00004 -0.00076 2.02398 D82 -0.01669 0.00025 -0.00036 -0.00020 -0.00054 -0.01724 Item Value Threshold Converged? Maximum Force 0.000914 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.023728 0.001800 NO RMS Displacement 0.005869 0.001200 NO Predicted change in Energy=-1.802106D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623171 -0.696876 -0.979126 2 6 0 -1.148933 -1.367667 0.138769 3 6 0 -1.152343 1.359199 0.124917 4 6 0 0.616038 0.682350 -0.995217 5 1 0 0.298044 -1.455290 -1.662579 6 1 0 0.279017 1.419073 -1.696627 7 6 0 -0.707319 -0.766867 1.448012 8 1 0 -1.398852 -1.136081 2.235543 9 1 0 0.294323 -1.152595 1.724781 10 6 0 -0.712263 0.772855 1.440995 11 1 0 -1.410175 1.144362 2.221927 12 1 0 0.285311 1.167526 1.718737 13 1 0 -0.982003 2.431568 0.027430 14 1 0 -0.979597 -2.441338 0.054018 15 6 0 -2.046987 0.704949 -0.681767 16 1 0 -2.621793 1.226757 -1.440433 17 6 0 -2.045359 -0.723718 -0.674198 18 1 0 -2.619529 -1.254715 -1.426974 19 6 0 2.361172 0.018520 0.355964 20 1 0 3.392704 0.018554 -0.020753 21 1 0 2.248401 0.032672 1.447386 22 8 0 1.673568 1.173106 -0.198576 23 8 0 1.683862 -1.156543 -0.166780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200001 0.000000 3 C 2.932371 2.726903 0.000000 4 C 1.379338 2.933193 2.199999 0.000000 5 H 1.071451 2.312202 3.635947 2.261857 0.000000 6 H 2.260639 3.629550 2.317412 1.071596 2.874627 7 C 2.768772 1.506685 2.543380 3.133827 3.340727 8 H 3.823032 2.124277 3.277488 4.219512 4.263415 9 H 2.761690 2.155151 3.310818 3.296803 3.400859 10 C 3.130571 2.543287 1.506497 2.776276 3.951901 11 H 4.215612 3.273848 2.123695 3.830015 4.976504 12 H 3.296757 3.313693 2.154959 2.776747 4.279326 13 H 3.657444 3.804530 1.090181 2.580563 4.427450 14 H 2.584453 1.090242 3.805121 3.661198 2.356133 15 C 3.030392 2.403230 1.370828 2.681504 3.335835 16 H 3.800389 3.375534 2.151080 3.313329 3.970916 17 C 2.686029 1.370826 2.403041 3.027063 2.646437 18 H 3.320671 2.151037 3.375433 3.795725 2.933934 19 C 2.305407 3.780149 3.767703 2.304746 3.240853 20 H 3.016726 4.751161 4.740886 3.016634 3.800622 21 H 3.010244 3.900680 3.882481 3.008820 3.961036 22 O 2.282416 3.812590 2.850448 1.412037 3.308147 23 O 1.412893 2.857038 3.802381 2.282123 2.060863 6 7 8 9 10 6 H 0.000000 7 C 3.954736 0.000000 8 H 4.980563 1.111190 0.000000 9 H 4.280156 1.108455 1.768613 0.000000 10 C 3.353342 1.539746 2.178703 2.191142 0.000000 11 H 4.275967 2.178474 2.280512 2.903184 1.111284 12 H 3.424620 2.191001 2.900017 2.320147 1.108178 13 H 2.363829 3.510483 4.216355 4.166081 2.195964 14 H 4.421723 2.195725 2.576533 2.464787 3.510870 15 C 2.636324 2.914946 3.510010 3.837144 2.508430 16 H 2.918444 3.997857 4.537773 4.917685 3.486397 17 C 3.322594 2.509181 3.009088 3.378335 2.913918 18 H 3.952647 3.487131 3.862403 4.293544 3.996742 19 C 3.241920 3.350378 4.359323 2.741721 3.345491 20 H 3.803295 4.425421 5.420615 3.744122 4.422266 21 H 3.960479 3.061951 3.910195 2.302222 3.051793 22 O 2.061415 3.484734 4.549400 3.318208 2.922428 23 O 3.308749 2.911554 3.908286 2.347092 3.471157 11 12 13 14 15 11 H 0.000000 12 H 1.768731 0.000000 13 H 2.579931 2.462601 0.000000 14 H 4.212181 4.170753 4.872979 0.000000 15 C 3.005005 3.378759 2.149039 3.402914 0.000000 16 H 3.858456 4.293614 2.509005 4.287786 1.085477 17 C 3.504386 3.838615 3.402769 2.148573 1.428688 18 H 4.531289 4.919435 4.287828 2.508145 2.173343 19 C 4.355731 2.736158 4.136127 4.159664 4.580385 20 H 5.418921 3.741906 4.996301 5.017337 5.522528 21 H 3.901403 2.283692 4.266906 4.299089 4.841033 22 O 3.920349 2.367146 2.947349 4.490801 3.780896 23 O 4.535764 3.303395 4.474270 2.965378 4.201143 16 17 18 19 20 16 H 0.000000 17 C 2.173417 0.000000 18 H 2.481509 1.085495 0.000000 19 C 5.432938 4.585811 5.441266 0.000000 20 H 6.296779 5.527249 6.304412 1.098170 0.000000 21 H 5.786547 4.848672 5.797935 1.097323 1.861468 22 O 4.471601 4.201735 5.082712 1.453747 2.078471 23 O 5.083402 3.788390 4.485187 1.453542 2.079018 21 22 23 21 H 0.000000 22 O 2.083318 0.000000 23 O 2.082899 2.329888 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 0.640891 -0.683738 -1.006052 2 6 0 -1.137852 -1.362820 0.096184 3 6 0 -1.124148 1.363838 0.130114 4 6 0 0.642434 0.695576 -0.997986 5 1 0 0.312534 -1.428004 -1.703374 6 1 0 0.311588 1.446577 -1.687085 7 6 0 -0.695382 -0.787833 1.416681 8 1 0 -1.390957 -1.166415 2.196164 9 1 0 0.303208 -1.184653 1.688755 10 6 0 -0.690665 0.751776 1.436638 11 1 0 -1.387964 1.113942 2.222490 12 1 0 0.308744 1.135229 1.723352 13 1 0 -0.946878 2.436655 0.051794 14 1 0 -0.975057 -2.435888 -0.007012 15 6 0 -2.021085 0.729465 -0.689792 16 1 0 -2.590930 1.268090 -1.440405 17 6 0 -2.028423 -0.699097 -0.707257 18 1 0 -2.604240 -1.213202 -1.470429 19 6 0 2.380378 -0.002797 0.345024 20 1 0 3.412723 -0.002668 -0.029464 21 1 0 2.265282 -0.007049 1.436286 22 8 0 1.701251 1.165632 -0.190643 23 8 0 1.696881 -1.164235 -0.199657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9012351 1.0918792 1.0148094 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1482649645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004590 0.000022 -0.001164 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.784156555216E-02 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9998 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 0.015505052 0.005808025 -0.009563217 2 6 -0.015566776 -0.005525042 0.010139613 3 6 -0.015480543 0.005617016 0.009776616 4 6 0.015187169 -0.006043475 -0.009716563 5 1 -0.000003701 -0.000029088 -0.000164388 6 1 0.000102407 0.000115223 -0.000090494 7 6 -0.000411305 -0.000317875 0.000027938 8 1 0.000116248 0.000030418 -0.000105916 9 1 0.000143569 -0.000056381 0.000035969 10 6 -0.000322264 0.000268253 0.000026015 11 1 0.000146033 -0.000002779 -0.000089424 12 1 0.000188967 0.000051351 0.000025632 13 1 0.000044045 0.000113021 -0.000045902 14 1 0.000158491 -0.000070389 -0.000123998 15 6 0.000017163 0.000265340 -0.000014348 16 1 -0.000001521 -0.000036630 -0.000005580 17 6 0.000110235 -0.000282502 -0.000042521 18 1 -0.000001368 0.000034512 0.000013331 19 6 -0.000039728 0.000014654 -0.000009142 20 1 0.000024098 -0.000023467 0.000027709 21 1 0.000028142 0.000012239 -0.000000135 22 8 0.000069956 0.000014869 0.000104680 23 8 -0.000014370 0.000042709 -0.000205877 ------------------------------------------------------------------- Cartesian Forces: Max 0.015566776 RMS 0.004616517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018798326 RMS 0.002142660 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 5 6 7 8 9 10 DE= -2.49D-05 DEPred=-1.80D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 5.87D-02 DXNew= 3.5904D+00 1.7608D-01 Trust test= 1.38D+00 RLast= 5.87D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00504 0.00751 0.01112 0.01798 0.01972 Eigenvalues --- 0.02038 0.02226 0.02337 0.02758 0.03313 Eigenvalues --- 0.03496 0.03698 0.04277 0.04511 0.04860 Eigenvalues --- 0.05091 0.05455 0.07138 0.07203 0.07352 Eigenvalues --- 0.07625 0.08265 0.08293 0.08698 0.08904 Eigenvalues --- 0.09975 0.10400 0.10938 0.11224 0.11319 Eigenvalues --- 0.11701 0.13053 0.13248 0.15214 0.15500 Eigenvalues --- 0.16013 0.19837 0.21037 0.26534 0.30206 Eigenvalues --- 0.31318 0.32590 0.32909 0.32926 0.32979 Eigenvalues --- 0.33157 0.33291 0.33365 0.33643 0.33762 Eigenvalues --- 0.33860 0.34603 0.34933 0.35659 0.36215 Eigenvalues --- 0.36271 0.46006 0.49468 0.52984 0.55710 Eigenvalues --- 0.630621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.40020391D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.34752 -0.45638 0.05957 0.06171 -0.01243 Iteration 1 RMS(Cart)= 0.00250148 RMS(Int)= 0.00000382 Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000234 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.01880 0.00000 0.00000 0.00000 4.15740 R2 2.60657 -0.00134 0.00063 -0.00021 0.00042 2.60699 R3 2.02475 0.00013 -0.00040 0.00048 0.00008 2.02483 R4 2.66998 -0.00009 -0.00011 -0.00032 -0.00044 2.66954 R5 2.84722 0.00013 -0.00037 0.00005 -0.00032 2.84690 R6 2.06026 0.00010 0.00014 0.00018 0.00032 2.06058 R7 2.59049 0.00028 -0.00014 -0.00018 -0.00032 2.59016 R8 4.15740 0.01873 0.00000 0.00000 0.00000 4.15740 R9 2.84687 0.00022 -0.00029 0.00015 -0.00014 2.84672 R10 2.06014 0.00012 0.00013 0.00024 0.00037 2.06052 R11 2.59049 0.00028 -0.00028 0.00016 -0.00011 2.59038 R12 2.02502 0.00011 -0.00020 0.00035 0.00015 2.02517 R13 2.66836 0.00015 0.00003 0.00030 0.00033 2.66869 R14 2.09984 -0.00016 -0.00062 -0.00002 -0.00064 2.09921 R15 2.09468 0.00016 0.00032 0.00032 0.00064 2.09532 R16 2.90970 0.00092 -0.00030 0.00129 0.00099 2.91069 R17 2.10002 -0.00016 -0.00054 -0.00009 -0.00063 2.09939 R18 2.09415 0.00019 0.00028 0.00049 0.00078 2.09493 R19 2.05125 -0.00001 0.00022 -0.00017 0.00005 2.05130 R20 2.69983 0.00088 -0.00001 0.00013 0.00013 2.69995 R21 2.05129 -0.00003 0.00019 -0.00019 0.00000 2.05129 R22 2.07524 0.00001 0.00015 -0.00005 0.00010 2.07534 R23 2.07364 0.00000 0.00019 -0.00012 0.00007 2.07371 R24 2.74718 -0.00007 -0.00016 -0.00016 -0.00031 2.74687 R25 2.74680 -0.00005 0.00002 0.00000 0.00002 2.74682 A1 1.88246 -0.00099 -0.00040 0.00000 -0.00040 1.88206 A2 1.43425 0.00060 0.00072 0.00068 0.00141 1.43566 A3 1.78581 0.00039 0.00033 -0.00049 -0.00016 1.78565 A4 2.34447 -0.00005 -0.00048 -0.00042 -0.00089 2.34358 A5 1.91336 0.00021 -0.00001 0.00014 0.00013 1.91349 A6 1.94364 -0.00012 0.00023 0.00013 0.00036 1.94400 A7 1.65476 0.00049 0.00077 0.00068 0.00145 1.65621 A8 1.70688 -0.00069 -0.00100 -0.00089 -0.00189 1.70499 A9 1.65305 0.00026 -0.00033 -0.00065 -0.00099 1.65206 A10 1.99843 0.00027 -0.00006 0.00029 0.00024 1.99867 A11 2.11728 -0.00053 0.00039 0.00011 0.00050 2.11778 A12 2.11540 0.00023 -0.00013 -0.00010 -0.00023 2.11517 A13 1.66116 0.00042 -0.00041 -0.00079 -0.00120 1.65996 A14 1.70269 -0.00065 -0.00037 0.00001 -0.00036 1.70233 A15 1.64901 0.00031 0.00036 0.00027 0.00063 1.64965 A16 1.99910 0.00025 -0.00019 0.00011 -0.00009 1.99901 A17 2.11645 -0.00055 0.00053 0.00021 0.00074 2.11719 A18 2.11627 0.00025 -0.00020 -0.00015 -0.00036 2.11591 A19 1.88163 -0.00093 -0.00009 0.00021 0.00012 1.88175 A20 2.34159 0.00003 0.00033 0.00012 0.00046 2.34205 A21 1.91460 0.00015 -0.00027 -0.00020 -0.00046 1.91414 A22 1.43936 0.00049 0.00042 -0.00013 0.00029 1.43965 A23 1.78015 0.00042 0.00170 0.00060 0.00230 1.78245 A24 1.94538 -0.00013 -0.00089 -0.00019 -0.00106 1.94432 A25 1.87649 -0.00007 0.00088 -0.00011 0.00077 1.87725 A26 1.92098 -0.00011 -0.00046 -0.00009 -0.00055 1.92043 A27 1.97561 0.00027 -0.00016 -0.00009 -0.00024 1.97537 A28 1.84396 0.00004 -0.00014 -0.00007 -0.00021 1.84375 A29 1.91080 -0.00033 0.00035 0.00039 0.00074 1.91155 A30 1.93053 0.00017 -0.00042 -0.00004 -0.00046 1.93006 A31 1.97591 0.00031 -0.00014 -0.00023 -0.00037 1.97554 A32 1.87584 -0.00009 0.00093 0.00000 0.00092 1.87676 A33 1.92123 -0.00012 -0.00044 -0.00016 -0.00060 1.92062 A34 1.91040 -0.00034 0.00026 0.00051 0.00076 1.91116 A35 1.93062 0.00016 -0.00050 0.00001 -0.00049 1.93012 A36 1.84435 0.00004 -0.00004 -0.00011 -0.00015 1.84421 A37 2.12640 -0.00011 0.00000 0.00014 0.00013 2.12653 A38 2.06394 0.00028 -0.00023 0.00012 -0.00011 2.06383 A39 2.07718 -0.00011 0.00000 -0.00014 -0.00014 2.07703 A40 2.06421 0.00035 -0.00027 0.00007 -0.00020 2.06400 A41 2.12630 -0.00015 0.00002 0.00011 0.00012 2.12643 A42 2.07703 -0.00014 0.00003 -0.00006 -0.00003 2.07700 A43 2.02387 -0.00003 -0.00019 -0.00013 -0.00031 2.02356 A44 1.88957 0.00016 0.00051 0.00000 0.00051 1.89008 A45 1.89057 0.00013 -0.00043 0.00008 -0.00034 1.89023 A46 1.89711 -0.00005 -0.00022 0.00017 -0.00005 1.89706 A47 1.89678 -0.00004 0.00032 0.00001 0.00034 1.89711 A48 1.85925 -0.00019 0.00001 -0.00014 -0.00013 1.85912 A49 1.86860 -0.00011 0.00021 0.00008 0.00028 1.86888 A50 1.86877 -0.00005 0.00006 0.00010 0.00016 1.86893 D1 -1.12052 0.00026 0.00172 0.00216 0.00387 -1.11665 D2 -3.13757 0.00000 0.00179 0.00187 0.00366 -3.13392 D3 1.00915 -0.00017 0.00218 0.00227 0.00445 1.01360 D4 2.82099 0.00024 0.00205 0.00238 0.00442 2.82541 D5 0.80393 -0.00002 0.00212 0.00209 0.00421 0.80814 D6 -1.33253 -0.00019 0.00251 0.00249 0.00500 -1.32753 D7 0.89652 0.00028 0.00170 0.00209 0.00379 0.90030 D8 -1.12054 0.00002 0.00177 0.00180 0.00357 -1.11697 D9 3.02618 -0.00015 0.00217 0.00220 0.00436 3.03055 D10 0.00998 -0.00007 -0.00208 -0.00250 -0.00458 0.00539 D11 -1.68122 0.00015 -0.00275 -0.00258 -0.00533 -1.68655 D12 1.93500 0.00003 -0.00028 -0.00179 -0.00207 1.93293 D13 1.69580 -0.00022 -0.00163 -0.00169 -0.00333 1.69248 D14 0.00460 -0.00001 -0.00231 -0.00176 -0.00407 0.00053 D15 -2.66236 -0.00013 0.00017 -0.00098 -0.00081 -2.66316 D16 -1.92146 -0.00012 -0.00226 -0.00199 -0.00426 -1.92572 D17 2.67052 0.00010 -0.00293 -0.00207 -0.00500 2.66552 D18 0.00356 -0.00003 -0.00046 -0.00128 -0.00174 0.00182 D19 -1.98568 0.00074 0.00057 0.00189 0.00246 -1.98322 D20 0.00879 -0.00011 0.00028 0.00170 0.00197 0.01077 D21 2.79094 -0.00004 -0.00038 0.00130 0.00091 2.79186 D22 -2.97735 0.00047 0.00075 -0.00038 0.00037 -2.97698 D23 -0.97704 0.00042 0.00083 -0.00056 0.00026 -0.97677 D24 1.19324 0.00075 -0.00019 -0.00074 -0.00094 1.19230 D25 -1.21746 -0.00002 0.00000 -0.00100 -0.00100 -1.21845 D26 0.78285 -0.00007 0.00008 -0.00118 -0.00110 0.78175 D27 2.95313 0.00027 -0.00094 -0.00136 -0.00230 2.95083 D28 1.58679 -0.00005 0.00060 -0.00006 0.00055 1.58734 D29 -2.69608 -0.00010 0.00068 -0.00024 0.00044 -2.69564 D30 -0.52581 0.00024 -0.00035 -0.00042 -0.00076 -0.52657 D31 -1.16612 -0.00087 -0.00058 -0.00037 -0.00095 -1.16707 D32 1.78441 -0.00051 -0.00198 0.00035 -0.00163 1.78277 D33 0.55388 -0.00023 0.00018 0.00004 0.00022 0.55410 D34 -2.77878 0.00013 -0.00122 0.00076 -0.00046 -2.77924 D35 -2.94754 -0.00027 0.00085 0.00112 0.00197 -2.94558 D36 0.00298 0.00009 -0.00056 0.00184 0.00129 0.00427 D37 1.10191 -0.00025 0.00203 0.00250 0.00453 1.10644 D38 -2.84112 -0.00018 0.00250 0.00261 0.00511 -2.83601 D39 -0.91359 -0.00025 0.00157 0.00236 0.00394 -0.90965 D40 3.12020 -0.00001 0.00169 0.00246 0.00415 3.12434 D41 -0.82284 0.00006 0.00216 0.00257 0.00474 -0.81810 D42 1.10470 -0.00001 0.00124 0.00232 0.00356 1.10826 D43 -1.02725 0.00020 0.00150 0.00236 0.00385 -1.02340 D44 1.31290 0.00027 0.00197 0.00247 0.00444 1.31734 D45 -3.04275 0.00020 0.00104 0.00222 0.00326 -3.03949 D46 -1.18612 -0.00078 -0.00066 -0.00069 -0.00135 -1.18746 D47 2.98524 -0.00049 -0.00153 -0.00118 -0.00271 2.98253 D48 0.98469 -0.00043 -0.00176 -0.00097 -0.00273 0.98196 D49 -2.94454 -0.00031 -0.00001 -0.00034 -0.00035 -2.94489 D50 1.22682 -0.00002 -0.00088 -0.00084 -0.00171 1.22511 D51 -0.77373 0.00004 -0.00111 -0.00063 -0.00174 -0.77547 D52 0.53201 -0.00025 -0.00039 -0.00082 -0.00121 0.53080 D53 -1.57981 0.00004 -0.00126 -0.00131 -0.00258 -1.58239 D54 2.70282 0.00010 -0.00149 -0.00110 -0.00260 2.70022 D55 -1.78069 0.00049 0.00162 -0.00108 0.00054 -1.78015 D56 1.16969 0.00083 0.00015 -0.00040 -0.00025 1.16944 D57 2.77761 -0.00011 0.00179 -0.00035 0.00143 2.77904 D58 -0.55519 0.00023 0.00032 0.00032 0.00064 -0.55455 D59 -0.00663 -0.00003 0.00136 -0.00092 0.00045 -0.00619 D60 2.94375 0.00031 -0.00010 -0.00024 -0.00035 2.94341 D61 -0.01442 0.00015 0.00044 0.00033 0.00077 -0.01365 D62 1.97683 -0.00063 0.00107 0.00079 0.00185 1.97868 D63 -2.79603 0.00003 0.00201 0.00084 0.00284 -2.79319 D64 -0.00399 0.00002 0.00041 0.00073 0.00115 -0.00284 D65 2.08819 -0.00013 0.00167 0.00094 0.00261 2.09080 D66 -2.16968 -0.00019 0.00149 0.00111 0.00260 -2.16708 D67 -2.09708 0.00015 -0.00084 0.00065 -0.00019 -2.09726 D68 -0.00490 0.00001 0.00042 0.00086 0.00128 -0.00362 D69 2.02042 -0.00005 0.00023 0.00103 0.00126 2.02168 D70 2.16108 0.00020 -0.00063 0.00053 -0.00011 2.16097 D71 -2.02993 0.00006 0.00062 0.00073 0.00135 -2.02857 D72 -0.00461 0.00000 0.00044 0.00090 0.00134 -0.00327 D73 -0.00053 0.00001 -0.00019 0.00003 -0.00016 -0.00069 D74 -2.95657 -0.00033 0.00118 -0.00069 0.00049 -2.95608 D75 2.95537 0.00035 -0.00161 0.00071 -0.00089 2.95447 D76 -0.00067 0.00000 -0.00025 0.00000 -0.00025 -0.00092 D77 2.04930 -0.00009 -0.00050 0.00072 0.00023 2.04953 D78 -2.02169 -0.00005 -0.00053 0.00067 0.00014 -2.02154 D79 0.01931 -0.00022 -0.00026 0.00070 0.00044 0.01975 D80 -2.04656 0.00005 -0.00039 -0.00141 -0.00181 -2.04837 D81 2.02398 0.00003 -0.00009 -0.00132 -0.00141 2.02257 D82 -0.01724 0.00020 0.00000 -0.00145 -0.00145 -0.01869 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.012626 0.001800 NO RMS Displacement 0.002502 0.001200 NO Predicted change in Energy=-2.756328D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622301 -0.695573 -0.980171 2 6 0 -1.148048 -1.367181 0.140010 3 6 0 -1.154750 1.359244 0.124471 4 6 0 0.615945 0.683911 -0.992920 5 1 0 0.295842 -1.451495 -1.665811 6 1 0 0.281681 1.422930 -1.693351 7 6 0 -0.707690 -0.765526 1.449086 8 1 0 -1.398067 -1.135251 2.236916 9 1 0 0.294839 -1.150050 1.725682 10 6 0 -0.713617 0.774710 1.440914 11 1 0 -1.409849 1.147057 2.222470 12 1 0 0.284801 1.169851 1.716585 13 1 0 -0.985510 2.431892 0.025926 14 1 0 -0.976055 -2.440566 0.054795 15 6 0 -2.048124 0.703560 -0.682358 16 1 0 -2.622557 1.224050 -1.442247 17 6 0 -2.044821 -0.725165 -0.673816 18 1 0 -2.617524 -1.257317 -1.426891 19 6 0 2.361508 0.015234 0.355730 20 1 0 3.393134 0.015824 -0.020878 21 1 0 2.248948 0.025991 1.447248 22 8 0 1.674108 1.171591 -0.194924 23 8 0 1.683963 -1.157917 -0.171019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.932647 2.726477 0.000000 4 C 1.379558 2.932948 2.200000 0.000000 5 H 1.071492 2.313637 3.634499 2.261682 0.000000 6 H 2.261128 3.631812 2.317729 1.071674 2.874592 7 C 2.770390 1.506514 2.543446 3.133093 3.343683 8 H 3.824245 2.124456 3.277824 4.218700 4.266217 9 H 2.763226 2.154861 3.310852 3.295044 3.404863 10 C 3.131783 2.543379 1.506420 2.774803 3.953066 11 H 4.216851 3.275145 2.124076 3.828456 4.978010 12 H 3.296393 3.312881 2.154763 2.772582 4.279273 13 H 3.657639 3.804259 1.090379 2.580338 4.425441 14 H 2.582808 1.090413 3.804648 3.659854 2.357216 15 C 3.029428 2.402997 1.370770 2.682182 3.332509 16 H 3.798364 3.375231 2.151125 3.313840 3.965548 17 C 2.684822 1.370656 2.402966 3.027705 2.643920 18 H 3.318371 2.150955 3.375326 3.796318 2.929589 19 C 2.305367 3.778173 3.771460 2.304989 3.241125 20 H 3.017258 4.749835 4.744382 3.017281 3.801585 21 H 3.009817 3.897356 3.887476 3.008983 3.960899 22 O 2.282369 3.810789 2.853011 1.412210 3.308126 23 O 1.412662 2.856715 3.805484 2.282217 2.060939 6 7 8 9 10 6 H 0.000000 7 C 3.955136 0.000000 8 H 4.981248 1.110852 0.000000 9 H 4.279040 1.108796 1.768477 0.000000 10 C 3.351779 1.540269 2.179458 2.191524 0.000000 11 H 4.274463 2.179249 2.282384 2.903354 1.110950 12 H 3.419316 2.191410 2.901083 2.319940 1.108589 13 H 2.362137 3.510847 4.217011 4.166386 2.195989 14 H 4.423180 2.195866 2.577517 2.464238 3.511154 15 C 2.639619 2.915138 3.510834 3.837186 2.508835 16 H 2.921849 3.998116 4.538933 4.917654 3.486915 17 C 3.326616 2.509235 3.009787 3.378184 2.914414 18 H 3.957287 3.487201 3.863348 4.293261 3.997287 19 C 3.241298 3.350372 4.358540 2.739666 3.348256 20 H 3.802401 4.425841 5.420167 3.742882 4.424721 21 H 3.960422 3.060754 3.908040 2.297637 3.055718 22 O 2.060899 3.482550 4.546826 3.313778 2.921424 23 O 3.308271 2.915256 3.911211 2.351000 3.475884 11 12 13 14 15 11 H 0.000000 12 H 1.768694 0.000000 13 H 2.579858 2.462674 0.000000 14 H 4.214029 4.169702 4.872553 0.000000 15 C 3.007010 3.378593 2.148940 3.402684 0.000000 16 H 3.860925 4.293470 2.508851 4.287367 1.085502 17 C 3.506690 3.838260 3.402761 2.148427 1.428754 18 H 4.534020 4.918952 4.287705 2.507967 2.173382 19 C 4.357622 2.738207 4.141441 4.154617 4.582168 20 H 5.420419 3.743299 5.001210 5.012923 5.524294 21 H 3.904427 2.288850 4.274370 4.292257 4.843465 22 O 3.918570 2.363059 2.951391 4.487026 3.783075 23 O 4.540195 3.307447 4.477901 2.961735 4.201790 16 17 18 19 20 16 H 0.000000 17 C 2.173408 0.000000 18 H 2.481420 1.085495 0.000000 19 C 5.434598 4.585181 5.439475 0.000000 20 H 6.298304 5.526911 6.302839 1.098220 0.000000 21 H 5.789308 4.847638 5.795698 1.097359 1.861360 22 O 4.474360 4.202077 5.082858 1.453581 2.078735 23 O 5.082902 3.787335 4.482175 1.453552 2.078816 21 22 23 21 H 0.000000 22 O 2.083164 0.000000 23 O 2.083179 2.329651 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 0.641191 -0.686676 -1.003529 2 6 0 -1.135237 -1.362895 0.104185 3 6 0 -1.127885 1.363512 0.122311 4 6 0 0.641958 0.692875 -0.999251 5 1 0 0.312476 -1.432381 -1.699205 6 1 0 0.313157 1.442199 -1.691269 7 6 0 -0.694894 -0.779725 1.421606 8 1 0 -1.389027 -1.155570 2.203214 9 1 0 0.304988 -1.172811 1.695741 10 6 0 -0.692883 0.760504 1.432447 11 1 0 -1.389041 1.126773 2.216935 12 1 0 0.306898 1.147046 1.715279 13 1 0 -0.952900 2.436405 0.037414 14 1 0 -0.968562 -2.436022 0.006115 15 6 0 -2.022704 0.722462 -0.694613 16 1 0 -2.592651 1.255252 -1.449338 17 6 0 -2.026766 -0.706257 -0.703713 18 1 0 -2.600412 -1.226108 -1.464623 19 6 0 2.380859 -0.001409 0.345056 20 1 0 3.413365 -0.001506 -0.029136 21 1 0 2.265771 -0.003542 1.436362 22 8 0 1.700720 1.165192 -0.192855 23 8 0 1.698542 -1.164452 -0.197705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9011468 1.0915124 1.0145489 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1299143716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002463 0.000075 -0.000518 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.784569485336E-02 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9998 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 0.015442790 0.006071086 -0.009667885 2 6 -0.015389258 -0.005789339 0.010090602 3 6 -0.015376825 0.005763902 0.009737667 4 6 0.015319847 -0.006146476 -0.009749649 5 1 0.000008254 -0.000053226 -0.000122407 6 1 -0.000000607 0.000054765 -0.000034535 7 6 -0.000084375 -0.000030546 -0.000013643 8 1 0.000008552 0.000048165 -0.000051829 9 1 0.000002931 0.000012898 0.000025734 10 6 -0.000084963 -0.000008383 -0.000010890 11 1 0.000048397 -0.000026691 -0.000046992 12 1 0.000043530 -0.000010851 0.000021844 13 1 0.000009695 0.000042011 -0.000014632 14 1 0.000097116 -0.000028790 -0.000048572 15 6 0.000017031 0.000182294 -0.000050844 16 1 -0.000015431 -0.000030870 0.000033985 17 6 -0.000012861 -0.000110691 -0.000125230 18 1 -0.000016578 0.000031601 0.000020126 19 6 -0.000012929 -0.000012799 0.000009653 20 1 -0.000002465 0.000002092 0.000019417 21 1 0.000012566 -0.000005813 -0.000014572 22 8 0.000033525 0.000077825 0.000079806 23 8 -0.000047940 -0.000032161 -0.000087153 ------------------------------------------------------------------- Cartesian Forces: Max 0.015442790 RMS 0.004620615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018760875 RMS 0.002137156 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 5 6 7 8 9 10 11 DE= -4.13D-06 DEPred=-2.76D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 3.5904D+00 7.2616D-02 Trust test= 1.50D+00 RLast= 2.42D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00394 0.00731 0.01113 0.01835 0.01878 Eigenvalues --- 0.02037 0.02226 0.02329 0.02512 0.03390 Eigenvalues --- 0.03505 0.03700 0.04262 0.04470 0.04836 Eigenvalues --- 0.05094 0.05457 0.07143 0.07180 0.07346 Eigenvalues --- 0.07609 0.08287 0.08318 0.08691 0.08983 Eigenvalues --- 0.09923 0.10419 0.10987 0.11234 0.11321 Eigenvalues --- 0.11658 0.13148 0.13281 0.15212 0.15455 Eigenvalues --- 0.15982 0.19626 0.21536 0.27344 0.30348 Eigenvalues --- 0.31353 0.32368 0.32899 0.32914 0.32945 Eigenvalues --- 0.33148 0.33178 0.33296 0.33416 0.33761 Eigenvalues --- 0.33858 0.34081 0.34831 0.35863 0.36220 Eigenvalues --- 0.36307 0.45175 0.49021 0.53663 0.56055 Eigenvalues --- 0.634041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.30913320D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51054 -0.50598 -0.08217 0.08919 -0.01158 Iteration 1 RMS(Cart)= 0.00178035 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.01876 0.00000 0.00000 0.00000 4.15740 R2 2.60699 -0.00145 0.00013 -0.00024 -0.00011 2.60688 R3 2.02483 0.00011 0.00019 0.00018 0.00037 2.02520 R4 2.66954 -0.00004 -0.00018 -0.00017 -0.00035 2.66920 R5 2.84690 0.00018 -0.00018 -0.00020 -0.00038 2.84652 R6 2.06058 0.00005 0.00024 0.00000 0.00024 2.06082 R7 2.59016 0.00043 0.00009 0.00016 0.00025 2.59041 R8 4.15740 0.01868 0.00000 0.00000 0.00000 4.15740 R9 2.84672 0.00025 -0.00008 -0.00014 -0.00022 2.84650 R10 2.06052 0.00004 0.00027 -0.00004 0.00023 2.06075 R11 2.59038 0.00030 0.00019 -0.00030 -0.00012 2.59026 R12 2.02517 0.00006 0.00016 0.00004 0.00020 2.02537 R13 2.66869 0.00012 0.00013 0.00018 0.00031 2.66900 R14 2.09921 -0.00006 -0.00038 -0.00002 -0.00040 2.09880 R15 2.09532 0.00000 0.00036 -0.00018 0.00019 2.09551 R16 2.91069 0.00062 0.00050 -0.00064 -0.00014 2.91054 R17 2.09939 -0.00007 -0.00038 -0.00009 -0.00047 2.09892 R18 2.09493 0.00004 0.00043 -0.00006 0.00037 2.09530 R19 2.05130 -0.00003 0.00001 -0.00011 -0.00010 2.05120 R20 2.69995 0.00080 0.00014 0.00006 0.00020 2.70015 R21 2.05129 -0.00002 -0.00002 -0.00006 -0.00008 2.05121 R22 2.07534 -0.00001 0.00003 -0.00003 0.00001 2.07534 R23 2.07371 -0.00002 0.00001 -0.00002 -0.00001 2.07369 R24 2.74687 -0.00005 -0.00009 0.00009 0.00000 2.74687 R25 2.74682 -0.00006 -0.00004 0.00009 0.00006 2.74687 A1 1.88206 -0.00097 -0.00006 -0.00013 -0.00019 1.88187 A2 1.43566 0.00058 0.00126 0.00041 0.00167 1.43733 A3 1.78565 0.00033 -0.00003 -0.00056 -0.00059 1.78506 A4 2.34358 -0.00002 -0.00062 -0.00015 -0.00077 2.34281 A5 1.91349 0.00023 0.00002 0.00025 0.00027 1.91376 A6 1.94400 -0.00014 0.00003 -0.00003 0.00000 1.94400 A7 1.65621 0.00043 0.00080 0.00069 0.00149 1.65769 A8 1.70499 -0.00064 -0.00125 -0.00037 -0.00162 1.70336 A9 1.65206 0.00028 -0.00054 -0.00043 -0.00097 1.65109 A10 1.99867 0.00029 0.00018 0.00003 0.00022 1.99888 A11 2.11778 -0.00057 0.00024 -0.00017 0.00007 2.11785 A12 2.11517 0.00025 -0.00008 0.00018 0.00010 2.11527 A13 1.65996 0.00039 -0.00021 -0.00030 -0.00052 1.65944 A14 1.70233 -0.00062 -0.00042 0.00024 -0.00018 1.70214 A15 1.64965 0.00033 0.00014 0.00024 0.00038 1.65002 A16 1.99901 0.00028 -0.00004 0.00003 -0.00002 1.99899 A17 2.11719 -0.00056 0.00033 0.00004 0.00037 2.11756 A18 2.11591 0.00024 -0.00012 -0.00013 -0.00025 2.11566 A19 1.88175 -0.00092 -0.00006 0.00011 0.00006 1.88181 A20 2.34205 0.00002 0.00024 0.00009 0.00033 2.34238 A21 1.91414 0.00018 -0.00014 -0.00006 -0.00020 1.91394 A22 1.43965 0.00048 0.00020 -0.00028 -0.00008 1.43958 A23 1.78245 0.00035 0.00054 0.00027 0.00080 1.78325 A24 1.94432 -0.00012 -0.00039 -0.00005 -0.00043 1.94388 A25 1.87725 -0.00009 0.00038 -0.00018 0.00021 1.87746 A26 1.92043 -0.00009 -0.00020 0.00037 0.00017 1.92060 A27 1.97537 0.00031 -0.00012 0.00008 -0.00004 1.97533 A28 1.84375 0.00006 -0.00006 0.00015 0.00010 1.84385 A29 1.91155 -0.00037 0.00034 -0.00039 -0.00004 1.91150 A30 1.93006 0.00015 -0.00031 -0.00005 -0.00037 1.92970 A31 1.97554 0.00035 -0.00016 0.00009 -0.00007 1.97547 A32 1.87676 -0.00010 0.00045 -0.00003 0.00042 1.87718 A33 1.92062 -0.00010 -0.00023 0.00026 0.00003 1.92065 A34 1.91116 -0.00037 0.00038 -0.00025 0.00013 1.91130 A35 1.93012 0.00014 -0.00032 -0.00013 -0.00045 1.92968 A36 1.84421 0.00006 -0.00008 0.00005 -0.00003 1.84417 A37 2.12653 -0.00013 0.00018 0.00007 0.00025 2.12678 A38 2.06383 0.00029 -0.00011 -0.00005 -0.00016 2.06367 A39 2.07703 -0.00010 -0.00011 0.00004 -0.00008 2.07696 A40 2.06400 0.00031 -0.00016 -0.00008 -0.00024 2.06376 A41 2.12643 -0.00013 0.00018 0.00016 0.00034 2.12677 A42 2.07700 -0.00012 -0.00005 -0.00002 -0.00007 2.07693 A43 2.02356 -0.00002 -0.00020 -0.00007 -0.00026 2.02329 A44 1.89008 0.00014 0.00019 0.00002 0.00022 1.89030 A45 1.89023 0.00015 -0.00009 -0.00002 -0.00011 1.89012 A46 1.89706 -0.00005 -0.00003 0.00009 0.00006 1.89712 A47 1.89711 -0.00006 0.00017 -0.00007 0.00010 1.89722 A48 1.85912 -0.00018 -0.00004 0.00005 0.00001 1.85913 A49 1.86888 -0.00013 0.00006 -0.00010 -0.00004 1.86884 A50 1.86893 -0.00009 0.00008 -0.00014 -0.00006 1.86887 D1 -1.11665 0.00029 0.00147 0.00157 0.00305 -1.11360 D2 -3.13392 0.00002 0.00133 0.00147 0.00280 -3.13111 D3 1.01360 -0.00019 0.00176 0.00144 0.00320 1.01680 D4 2.82541 0.00025 0.00173 0.00162 0.00335 2.82876 D5 0.80814 -0.00002 0.00159 0.00152 0.00311 0.81124 D6 -1.32753 -0.00022 0.00201 0.00149 0.00350 -1.32403 D7 0.90030 0.00031 0.00146 0.00154 0.00301 0.90331 D8 -1.11697 0.00004 0.00132 0.00144 0.00276 -1.11421 D9 3.03055 -0.00016 0.00175 0.00141 0.00315 3.03370 D10 0.00539 -0.00004 -0.00165 -0.00153 -0.00318 0.00221 D11 -1.68655 0.00017 -0.00200 -0.00128 -0.00328 -1.68983 D12 1.93293 -0.00001 -0.00112 -0.00119 -0.00231 1.93062 D13 1.69248 -0.00020 -0.00013 -0.00113 -0.00126 1.69121 D14 0.00053 0.00002 -0.00048 -0.00088 -0.00136 -0.00083 D15 -2.66316 -0.00017 0.00040 -0.00079 -0.00039 -2.66356 D16 -1.92572 -0.00005 -0.00160 -0.00094 -0.00253 -1.92825 D17 2.66552 0.00017 -0.00195 -0.00068 -0.00263 2.66289 D18 0.00182 -0.00001 -0.00107 -0.00060 -0.00166 0.00016 D19 -1.98322 0.00072 0.00117 0.00106 0.00223 -1.98099 D20 0.01077 -0.00013 0.00109 0.00074 0.00184 0.01260 D21 2.79186 0.00000 -0.00021 0.00084 0.00063 2.79248 D22 -2.97698 0.00043 -0.00001 -0.00113 -0.00114 -2.97812 D23 -0.97677 0.00040 0.00003 -0.00086 -0.00083 -0.97760 D24 1.19230 0.00075 -0.00062 -0.00058 -0.00121 1.19109 D25 -1.21845 -0.00003 -0.00099 -0.00121 -0.00220 -1.22065 D26 0.78175 -0.00005 -0.00095 -0.00094 -0.00188 0.77987 D27 2.95083 0.00030 -0.00160 -0.00066 -0.00226 2.94856 D28 1.58734 -0.00008 0.00009 -0.00102 -0.00094 1.58640 D29 -2.69564 -0.00011 0.00012 -0.00075 -0.00062 -2.69626 D30 -0.52657 0.00025 -0.00053 -0.00047 -0.00100 -0.52757 D31 -1.16707 -0.00084 -0.00049 -0.00041 -0.00090 -1.16797 D32 1.78277 -0.00046 -0.00066 -0.00013 -0.00079 1.78198 D33 0.55410 -0.00025 0.00016 0.00010 0.00026 0.55436 D34 -2.77924 0.00013 -0.00001 0.00038 0.00037 -2.77887 D35 -2.94558 -0.00031 0.00136 0.00027 0.00162 -2.94395 D36 0.00427 0.00006 0.00119 0.00055 0.00174 0.00600 D37 1.10644 -0.00028 0.00158 0.00124 0.00281 1.10925 D38 -2.83601 -0.00022 0.00190 0.00125 0.00315 -2.83286 D39 -0.90965 -0.00028 0.00150 0.00114 0.00264 -0.90701 D40 3.12434 -0.00002 0.00143 0.00124 0.00267 3.12701 D41 -0.81810 0.00004 0.00174 0.00126 0.00300 -0.81510 D42 1.10826 -0.00003 0.00135 0.00115 0.00250 1.11075 D43 -1.02340 0.00019 0.00126 0.00120 0.00246 -1.02094 D44 1.31734 0.00024 0.00157 0.00122 0.00279 1.32014 D45 -3.03949 0.00018 0.00118 0.00111 0.00229 -3.03720 D46 -1.18746 -0.00078 -0.00054 -0.00037 -0.00092 -1.18838 D47 2.98253 -0.00046 -0.00123 -0.00010 -0.00133 2.98120 D48 0.98196 -0.00041 -0.00126 -0.00028 -0.00153 0.98043 D49 -2.94489 -0.00033 0.00004 -0.00050 -0.00046 -2.94535 D50 1.22511 -0.00001 -0.00065 -0.00023 -0.00087 1.22423 D51 -0.77547 0.00004 -0.00068 -0.00040 -0.00108 -0.77654 D52 0.53080 -0.00024 -0.00046 -0.00028 -0.00073 0.53007 D53 -1.58239 0.00008 -0.00114 -0.00001 -0.00114 -1.58353 D54 2.70022 0.00012 -0.00117 -0.00018 -0.00135 2.69888 D55 -1.78015 0.00044 0.00029 -0.00058 -0.00029 -1.78043 D56 1.16944 0.00082 -0.00002 -0.00022 -0.00024 1.16921 D57 2.77904 -0.00013 0.00040 -0.00037 0.00003 2.77907 D58 -0.55455 0.00025 0.00009 -0.00002 0.00008 -0.55448 D59 -0.00619 -0.00003 -0.00015 -0.00017 -0.00032 -0.00650 D60 2.94341 0.00034 -0.00045 0.00019 -0.00027 2.94314 D61 -0.01365 0.00015 0.00060 0.00020 0.00080 -0.01285 D62 1.97868 -0.00065 0.00074 0.00043 0.00118 1.97986 D63 -2.79319 -0.00001 0.00109 0.00022 0.00132 -2.79187 D64 -0.00284 0.00001 0.00061 0.00055 0.00116 -0.00168 D65 2.09080 -0.00015 0.00134 0.00040 0.00174 2.09254 D66 -2.16708 -0.00023 0.00128 0.00024 0.00152 -2.16556 D67 -2.09726 0.00017 -0.00003 0.00099 0.00095 -2.09631 D68 -0.00362 0.00001 0.00069 0.00084 0.00153 -0.00209 D69 2.02168 -0.00006 0.00063 0.00068 0.00131 2.02299 D70 2.16097 0.00023 0.00002 0.00106 0.00107 2.16204 D71 -2.02857 0.00007 0.00074 0.00091 0.00165 -2.02692 D72 -0.00327 0.00000 0.00068 0.00075 0.00143 -0.00184 D73 -0.00069 0.00001 0.00006 0.00012 0.00018 -0.00051 D74 -2.95608 -0.00035 0.00020 -0.00017 0.00003 -2.95606 D75 2.95447 0.00037 -0.00020 0.00047 0.00027 2.95474 D76 -0.00092 0.00001 -0.00007 0.00018 0.00011 -0.00081 D77 2.04953 -0.00008 0.00005 0.00027 0.00032 2.04985 D78 -2.02154 -0.00004 -0.00008 0.00026 0.00018 -2.02137 D79 0.01975 -0.00023 0.00008 0.00025 0.00033 0.02008 D80 -2.04837 0.00007 -0.00086 -0.00064 -0.00151 -2.04988 D81 2.02257 0.00004 -0.00067 -0.00050 -0.00118 2.02139 D82 -0.01869 0.00022 -0.00070 -0.00060 -0.00130 -0.01999 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.009519 0.001800 NO RMS Displacement 0.001781 0.001200 NO Predicted change in Energy=-1.079465D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621774 -0.694601 -0.981408 2 6 0 -1.146888 -1.366875 0.141037 3 6 0 -1.155929 1.359186 0.124149 4 6 0 0.615962 0.684848 -0.991946 5 1 0 0.294754 -1.448850 -1.668927 6 1 0 0.283054 1.425450 -1.691509 7 6 0 -0.707845 -0.764376 1.449937 8 1 0 -1.398481 -1.133675 2.237436 9 1 0 0.294816 -1.148081 1.727586 10 6 0 -0.714215 0.775777 1.440765 11 1 0 -1.409654 1.148494 2.222498 12 1 0 0.284627 1.170988 1.715588 13 1 0 -0.987440 2.432018 0.024963 14 1 0 -0.972562 -2.439989 0.055528 15 6 0 -2.048650 0.702658 -0.682609 16 1 0 -2.623463 1.222271 -1.442736 17 6 0 -2.044129 -0.726165 -0.673523 18 1 0 -2.616239 -1.259003 -1.426507 19 6 0 2.361294 0.012895 0.355543 20 1 0 3.393135 0.014217 -0.020483 21 1 0 2.248411 0.020954 1.447043 22 8 0 1.674148 1.170627 -0.192529 23 8 0 1.683979 -1.158964 -0.174451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.932665 2.726128 0.000000 4 C 1.379501 2.932722 2.200000 0.000000 5 H 1.071688 2.315388 3.633823 2.261447 0.000000 6 H 2.261325 3.633186 2.317688 1.071778 2.874413 7 C 2.772037 1.506314 2.543228 3.132971 3.346792 8 H 3.825595 2.124281 3.277068 4.218284 4.269198 9 H 2.766079 2.154883 3.310901 3.295242 3.409804 10 C 3.132698 2.543119 1.506305 2.774116 3.954385 11 H 4.217666 3.275455 2.124108 3.827628 4.979396 12 H 3.296647 3.311977 2.154831 2.770715 4.280023 13 H 3.657608 3.804009 1.090502 2.580234 4.424299 14 H 2.581380 1.090539 3.804217 3.658581 2.358430 15 C 3.028658 2.403025 1.370707 2.682566 3.330668 16 H 3.797207 3.375246 2.151170 3.314500 3.962580 17 C 2.683808 1.370787 2.402888 3.027942 2.642627 18 H 3.316834 2.151237 3.375197 3.796646 2.927233 19 C 2.305194 3.775860 3.773182 2.305088 3.241259 20 H 3.017656 4.748191 4.745930 3.017645 3.802354 21 H 3.009210 3.893556 3.889787 3.009039 3.960602 22 O 2.282301 3.808993 2.853975 1.412376 3.308193 23 O 1.412478 2.855971 3.807272 2.282236 2.060931 6 7 8 9 10 6 H 0.000000 7 C 3.955490 0.000000 8 H 4.981295 1.110638 0.000000 9 H 4.279418 1.108895 1.768449 0.000000 10 C 3.350785 1.540194 2.179200 2.191264 0.000000 11 H 4.273338 2.179096 2.282245 2.902484 1.110703 12 H 3.416587 2.191165 2.901146 2.319123 1.108785 13 H 2.360849 3.510792 4.216416 4.166560 2.195970 14 H 4.423837 2.195934 2.578485 2.463950 3.510950 15 C 2.641430 2.915081 3.510199 3.837461 2.508940 16 H 2.924212 3.997989 4.538141 4.917913 3.486999 17 C 3.328893 2.509222 3.009419 3.378461 2.914569 18 H 3.960103 3.487198 3.863045 4.293582 3.997408 19 C 3.241113 3.349845 4.357988 2.738740 3.349395 20 H 3.802172 4.425650 5.419912 3.742494 4.425556 21 H 3.960524 3.058791 3.906112 2.293879 3.057278 22 O 2.060829 3.480779 4.544842 3.311466 2.920245 23 O 3.308059 2.918075 3.914001 2.355343 3.479006 11 12 13 14 15 11 H 0.000000 12 H 1.768630 0.000000 13 H 2.579701 2.463040 0.000000 14 H 4.214738 4.168390 4.872125 0.000000 15 C 3.007778 3.378588 2.148839 3.402798 0.000000 16 H 3.861698 4.293556 2.508824 4.287472 1.085450 17 C 3.507683 3.837987 3.402734 2.148711 1.428859 18 H 4.535099 4.918601 4.287585 2.508552 2.173397 19 C 4.358343 2.739243 4.144329 4.149848 4.582699 20 H 5.420732 3.743647 5.003726 5.008814 5.524978 21 H 3.905652 2.291538 4.278584 4.285699 4.844055 22 O 3.916973 2.360441 2.953381 4.483654 3.783965 23 O 4.543159 3.310456 4.480112 2.958230 4.201949 16 17 18 19 20 16 H 0.000000 17 C 2.173413 0.000000 18 H 2.481337 1.085454 0.000000 19 C 5.435457 4.583987 5.437762 0.000000 20 H 6.299338 5.526162 6.301633 1.098223 0.000000 21 H 5.790436 4.845708 5.793134 1.097352 1.861202 22 O 4.476064 4.201757 5.082639 1.453580 2.078895 23 O 5.082606 3.786182 4.479903 1.453583 2.078767 21 22 23 21 H 0.000000 22 O 2.083201 0.000000 23 O 2.083275 2.329682 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 0.641599 -0.688670 -1.002028 2 6 0 -1.132896 -1.362993 0.109932 3 6 0 -1.130154 1.363125 0.116702 4 6 0 0.641755 0.690831 -1.000598 5 1 0 0.313150 -1.435503 -1.696920 6 1 0 0.313886 1.438908 -1.694565 7 6 0 -0.694717 -0.773779 1.425154 8 1 0 -1.389012 -1.146902 2.207617 9 1 0 0.305547 -1.164214 1.702066 10 6 0 -0.694431 0.766409 1.429344 11 1 0 -1.390319 1.135338 2.212473 12 1 0 0.305374 1.154895 1.710187 13 1 0 -0.956787 2.436038 0.027276 14 1 0 -0.962967 -2.436070 0.015559 15 6 0 -2.023562 0.717490 -0.698048 16 1 0 -2.594126 1.246161 -1.455125 17 6 0 -2.025217 -0.711364 -0.701362 18 1 0 -2.597628 -1.235168 -1.460431 19 6 0 2.380617 -0.000335 0.345538 20 1 0 3.413443 -0.000217 -0.027777 21 1 0 2.264891 -0.001257 1.436770 22 8 0 1.699910 1.165072 -0.194242 23 8 0 1.699663 -1.164609 -0.196375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9009482 1.0914484 1.0146156 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1271376252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001745 0.000103 -0.000389 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.784711562193E-02 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9998 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 0.015362674 0.005976218 -0.009807502 2 6 -0.015386961 -0.005876180 0.009807787 3 6 -0.015309493 0.005915734 0.009694716 4 6 0.015375423 -0.005975394 -0.009726631 5 1 0.000010289 -0.000021059 -0.000040919 6 1 -0.000030447 0.000002927 0.000012910 7 6 0.000074067 -0.000018281 -0.000016743 8 1 -0.000057141 -0.000005561 0.000018639 9 1 -0.000045532 0.000000564 0.000001659 10 6 0.000066435 0.000005586 -0.000011294 11 1 -0.000028626 0.000015200 0.000015520 12 1 -0.000020139 0.000003984 0.000003021 13 1 -0.000005283 0.000001217 0.000004861 14 1 0.000026394 0.000019771 -0.000008087 15 6 -0.000020090 0.000017282 -0.000053520 16 1 -0.000016539 -0.000013254 0.000023449 17 6 0.000029567 -0.000060304 -0.000005206 18 1 0.000001487 0.000011468 0.000019979 19 6 0.000008280 -0.000004630 0.000012032 20 1 -0.000012406 0.000008436 0.000004088 21 1 -0.000002996 -0.000002133 -0.000011447 22 8 0.000018506 0.000032139 0.000045359 23 8 -0.000037466 -0.000033730 0.000017328 ------------------------------------------------------------------- Cartesian Forces: Max 0.015386961 RMS 0.004608616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018706471 RMS 0.002132148 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 5 6 7 8 9 10 11 12 DE= -1.42D-06 DEPred=-1.08D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 3.5904D+00 5.0773D-02 Trust test= 1.32D+00 RLast= 1.69D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00334 0.00707 0.01114 0.01635 0.01868 Eigenvalues --- 0.02033 0.02060 0.02278 0.02686 0.03373 Eigenvalues --- 0.03502 0.03702 0.04339 0.04534 0.04857 Eigenvalues --- 0.05100 0.05467 0.07096 0.07156 0.07343 Eigenvalues --- 0.07614 0.08292 0.08432 0.08685 0.09032 Eigenvalues --- 0.09933 0.10558 0.11005 0.11223 0.11322 Eigenvalues --- 0.11551 0.12393 0.13237 0.15199 0.15410 Eigenvalues --- 0.15946 0.19603 0.21275 0.27750 0.29670 Eigenvalues --- 0.31349 0.32476 0.32884 0.32915 0.32999 Eigenvalues --- 0.33117 0.33276 0.33397 0.33756 0.33835 Eigenvalues --- 0.34226 0.34699 0.35077 0.36029 0.36233 Eigenvalues --- 0.36372 0.44311 0.48839 0.53208 0.55596 Eigenvalues --- 0.635711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.26865479D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36096 -0.27586 -0.19175 0.14032 -0.03367 Iteration 1 RMS(Cart)= 0.00087067 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000058 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.01871 0.00000 0.00000 0.00000 4.15740 R2 2.60688 -0.00139 -0.00026 0.00011 -0.00015 2.60673 R3 2.02520 0.00004 0.00030 -0.00005 0.00024 2.02544 R4 2.66920 0.00002 -0.00012 0.00001 -0.00010 2.66909 R5 2.84652 0.00026 -0.00011 0.00003 -0.00009 2.84643 R6 2.06082 -0.00001 0.00008 -0.00009 -0.00001 2.06081 R7 2.59041 0.00032 -0.00003 -0.00006 -0.00009 2.59032 R8 4.15740 0.01865 0.00000 0.00000 0.00000 4.15740 R9 2.84650 0.00027 -0.00006 0.00001 -0.00005 2.84645 R10 2.06075 0.00000 0.00009 -0.00004 0.00005 2.06080 R11 2.59026 0.00039 -0.00009 0.00029 0.00020 2.59047 R12 2.02537 0.00000 0.00017 -0.00010 0.00007 2.02543 R13 2.66900 0.00007 0.00014 0.00003 0.00017 2.66918 R14 2.09880 0.00005 -0.00005 0.00014 0.00010 2.09890 R15 2.09551 -0.00004 0.00003 -0.00014 -0.00011 2.09540 R16 2.91054 0.00070 0.00012 0.00004 0.00016 2.91070 R17 2.09892 0.00003 -0.00009 0.00010 0.00001 2.09894 R18 2.09530 -0.00002 0.00012 -0.00009 0.00004 2.09534 R19 2.05120 -0.00001 -0.00011 0.00003 -0.00008 2.05112 R20 2.70015 0.00076 0.00013 -0.00002 0.00010 2.70026 R21 2.05121 -0.00002 -0.00010 0.00000 -0.00010 2.05111 R22 2.07534 -0.00001 -0.00003 -0.00001 -0.00005 2.07529 R23 2.07369 -0.00001 -0.00006 0.00002 -0.00004 2.07365 R24 2.74687 -0.00006 0.00005 -0.00003 0.00003 2.74690 R25 2.74687 -0.00005 0.00001 0.00004 0.00005 2.74692 A1 1.88187 -0.00096 0.00004 -0.00006 -0.00001 1.88186 A2 1.43733 0.00054 0.00048 0.00055 0.00103 1.43836 A3 1.78506 0.00034 -0.00024 -0.00054 -0.00079 1.78427 A4 2.34281 -0.00001 -0.00019 -0.00010 -0.00029 2.34252 A5 1.91376 0.00021 0.00012 0.00000 0.00012 1.91388 A6 1.94400 -0.00012 -0.00010 0.00008 -0.00002 1.94398 A7 1.65769 0.00040 0.00048 0.00042 0.00089 1.65859 A8 1.70336 -0.00061 -0.00054 -0.00013 -0.00067 1.70270 A9 1.65109 0.00031 -0.00035 -0.00011 -0.00046 1.65063 A10 1.99888 0.00027 0.00013 0.00001 0.00014 1.99902 A11 2.11785 -0.00058 -0.00005 -0.00012 -0.00017 2.11768 A12 2.11527 0.00026 0.00007 0.00006 0.00012 2.11540 A13 1.65944 0.00039 -0.00005 -0.00005 -0.00010 1.65934 A14 1.70214 -0.00060 -0.00006 0.00015 0.00008 1.70223 A15 1.65002 0.00032 0.00004 0.00008 0.00012 1.65014 A16 1.99899 0.00027 0.00004 0.00000 0.00004 1.99903 A17 2.11756 -0.00059 0.00002 -0.00009 -0.00007 2.11749 A18 2.11566 0.00027 -0.00004 0.00003 0.00000 2.11566 A19 1.88181 -0.00092 0.00002 0.00006 0.00008 1.88189 A20 2.34238 -0.00001 0.00011 -0.00002 0.00009 2.34247 A21 1.91394 0.00019 0.00000 -0.00002 -0.00002 1.91392 A22 1.43958 0.00049 -0.00020 -0.00004 -0.00024 1.43933 A23 1.78325 0.00034 -0.00018 0.00011 -0.00008 1.78317 A24 1.94388 -0.00011 0.00004 0.00000 0.00004 1.94393 A25 1.87746 -0.00010 -0.00013 -0.00013 -0.00027 1.87720 A26 1.92060 -0.00011 0.00015 0.00000 0.00015 1.92075 A27 1.97533 0.00032 0.00000 0.00006 0.00006 1.97539 A28 1.84385 0.00006 0.00007 0.00004 0.00011 1.84396 A29 1.91150 -0.00037 -0.00005 -0.00010 -0.00015 1.91135 A30 1.92970 0.00017 -0.00004 0.00013 0.00009 1.92978 A31 1.97547 0.00032 -0.00002 -0.00003 -0.00006 1.97541 A32 1.87718 -0.00010 -0.00006 -0.00006 -0.00012 1.87705 A33 1.92065 -0.00011 0.00009 0.00002 0.00011 1.92076 A34 1.91130 -0.00037 0.00005 -0.00006 -0.00001 1.91129 A35 1.92968 0.00018 -0.00005 0.00015 0.00010 1.92978 A36 1.84417 0.00005 -0.00001 -0.00002 -0.00003 1.84414 A37 2.12678 -0.00015 0.00013 0.00000 0.00013 2.12691 A38 2.06367 0.00032 -0.00001 0.00002 0.00002 2.06368 A39 2.07696 -0.00010 -0.00006 -0.00001 -0.00007 2.07689 A40 2.06376 0.00034 -0.00003 -0.00001 -0.00004 2.06373 A41 2.12677 -0.00017 0.00016 -0.00006 0.00010 2.12687 A42 2.07693 -0.00011 -0.00006 0.00005 -0.00001 2.07692 A43 2.02329 0.00000 -0.00009 0.00004 -0.00004 2.02325 A44 1.89030 0.00013 -0.00002 -0.00001 -0.00003 1.89027 A45 1.89012 0.00014 0.00006 -0.00001 0.00005 1.89017 A46 1.89712 -0.00006 0.00007 -0.00006 0.00001 1.89713 A47 1.89722 -0.00006 -0.00002 0.00000 -0.00002 1.89720 A48 1.85913 -0.00016 0.00000 0.00003 0.00003 1.85916 A49 1.86884 -0.00012 -0.00008 0.00000 -0.00008 1.86876 A50 1.86887 -0.00011 -0.00004 -0.00001 -0.00006 1.86881 D1 -1.11360 0.00027 0.00081 0.00069 0.00150 -1.11210 D2 -3.13111 0.00002 0.00067 0.00062 0.00130 -3.12982 D3 1.01680 -0.00021 0.00078 0.00061 0.00138 1.01818 D4 2.82876 0.00023 0.00086 0.00062 0.00148 2.83024 D5 0.81124 -0.00003 0.00072 0.00056 0.00128 0.81252 D6 -1.32403 -0.00025 0.00082 0.00054 0.00137 -1.32266 D7 0.90331 0.00028 0.00085 0.00041 0.00127 0.90457 D8 -1.11421 0.00002 0.00072 0.00035 0.00106 -1.11314 D9 3.03370 -0.00020 0.00082 0.00033 0.00115 3.03485 D10 0.00221 -0.00002 -0.00077 -0.00060 -0.00137 0.00084 D11 -1.68983 0.00021 -0.00055 -0.00058 -0.00114 -1.69097 D12 1.93062 0.00001 -0.00098 -0.00046 -0.00144 1.92919 D13 1.69121 -0.00021 -0.00011 0.00011 0.00000 1.69121 D14 -0.00083 0.00001 0.00011 0.00012 0.00024 -0.00059 D15 -2.66356 -0.00018 -0.00031 0.00025 -0.00006 -2.66362 D16 -1.92825 -0.00002 -0.00057 0.00006 -0.00051 -1.92876 D17 2.66289 0.00020 -0.00035 0.00008 -0.00027 2.66262 D18 0.00016 0.00000 -0.00078 0.00021 -0.00057 -0.00041 D19 -1.98099 0.00069 0.00085 0.00018 0.00103 -1.97996 D20 0.01260 -0.00014 0.00083 -0.00015 0.00068 0.01328 D21 2.79248 0.00001 0.00044 -0.00023 0.00021 2.79269 D22 -2.97812 0.00044 -0.00065 -0.00060 -0.00125 -2.97938 D23 -0.97760 0.00039 -0.00056 -0.00063 -0.00119 -0.97879 D24 1.19109 0.00076 -0.00050 -0.00042 -0.00092 1.19017 D25 -1.22065 0.00000 -0.00100 -0.00054 -0.00154 -1.22220 D26 0.77987 -0.00005 -0.00091 -0.00057 -0.00148 0.77839 D27 2.94856 0.00032 -0.00085 -0.00036 -0.00121 2.94735 D28 1.58640 -0.00008 -0.00053 -0.00071 -0.00124 1.58516 D29 -2.69626 -0.00013 -0.00044 -0.00074 -0.00118 -2.69744 D30 -0.52757 0.00025 -0.00037 -0.00053 -0.00090 -0.52847 D31 -1.16797 -0.00081 -0.00025 -0.00015 -0.00040 -1.16837 D32 1.78198 -0.00044 0.00019 -0.00027 -0.00007 1.78191 D33 0.55436 -0.00025 0.00009 0.00025 0.00033 0.55469 D34 -2.77887 0.00012 0.00053 0.00014 0.00066 -2.77821 D35 -2.94395 -0.00034 0.00060 0.00006 0.00066 -2.94330 D36 0.00600 0.00003 0.00104 -0.00006 0.00099 0.00699 D37 1.10925 -0.00026 0.00065 0.00052 0.00116 1.11041 D38 -2.83286 -0.00023 0.00071 0.00049 0.00119 -2.83166 D39 -0.90701 -0.00027 0.00073 0.00047 0.00120 -0.90581 D40 3.12701 0.00000 0.00067 0.00053 0.00120 3.12821 D41 -0.81510 0.00003 0.00073 0.00050 0.00123 -0.81387 D42 1.11075 -0.00002 0.00075 0.00048 0.00123 1.11198 D43 -1.02094 0.00023 0.00063 0.00061 0.00123 -1.01971 D44 1.32014 0.00026 0.00069 0.00058 0.00126 1.32140 D45 -3.03720 0.00022 0.00071 0.00056 0.00127 -3.03593 D46 -1.18838 -0.00078 -0.00022 -0.00024 -0.00046 -1.18884 D47 2.98120 -0.00045 -0.00023 -0.00009 -0.00032 2.98088 D48 0.98043 -0.00039 -0.00023 -0.00005 -0.00028 0.98015 D49 -2.94535 -0.00034 -0.00013 -0.00038 -0.00051 -2.94586 D50 1.22423 -0.00001 -0.00014 -0.00023 -0.00038 1.22386 D51 -0.77654 0.00004 -0.00014 -0.00019 -0.00033 -0.77687 D52 0.53007 -0.00026 -0.00020 -0.00019 -0.00039 0.52967 D53 -1.58353 0.00007 -0.00021 -0.00005 -0.00026 -1.58379 D54 2.69888 0.00012 -0.00021 0.00000 -0.00021 2.69866 D55 -1.78043 0.00044 -0.00052 -0.00018 -0.00070 -1.78113 D56 1.16921 0.00081 -0.00012 -0.00014 -0.00026 1.16895 D57 2.77907 -0.00012 -0.00049 -0.00015 -0.00064 2.77843 D58 -0.55448 0.00025 -0.00009 -0.00011 -0.00020 -0.55468 D59 -0.00650 -0.00002 -0.00058 0.00005 -0.00052 -0.00702 D60 2.94314 0.00035 -0.00018 0.00010 -0.00008 2.94306 D61 -0.01285 0.00014 0.00040 -0.00018 0.00022 -0.01263 D62 1.97986 -0.00067 0.00033 -0.00007 0.00026 1.98012 D63 -2.79187 -0.00002 0.00005 -0.00007 -0.00002 -2.79190 D64 -0.00168 0.00000 0.00040 0.00043 0.00083 -0.00085 D65 2.09254 -0.00017 0.00035 0.00028 0.00063 2.09317 D66 -2.16556 -0.00022 0.00034 0.00031 0.00065 -2.16491 D67 -2.09631 0.00018 0.00060 0.00063 0.00123 -2.09508 D68 -0.00209 0.00000 0.00055 0.00048 0.00103 -0.00106 D69 2.02299 -0.00005 0.00054 0.00051 0.00105 2.02404 D70 2.16204 0.00023 0.00057 0.00057 0.00114 2.16319 D71 -2.02692 0.00005 0.00052 0.00042 0.00094 -2.02598 D72 -0.00184 0.00000 0.00050 0.00045 0.00096 -0.00088 D73 -0.00051 0.00000 0.00015 0.00006 0.00021 -0.00030 D74 -2.95606 -0.00035 -0.00031 0.00018 -0.00012 -2.95618 D75 2.95474 0.00036 0.00055 0.00010 0.00066 2.95540 D76 -0.00081 0.00001 0.00010 0.00023 0.00033 -0.00049 D77 2.04985 -0.00008 0.00017 0.00008 0.00026 2.05011 D78 -2.02137 -0.00003 0.00010 0.00009 0.00019 -2.02118 D79 0.02008 -0.00022 0.00011 0.00008 0.00019 0.02028 D80 -2.04988 0.00009 -0.00058 0.00004 -0.00054 -2.05041 D81 2.02139 0.00003 -0.00049 -0.00001 -0.00050 2.02089 D82 -0.01999 0.00023 -0.00057 0.00004 -0.00053 -0.02052 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004087 0.001800 NO RMS Displacement 0.000871 0.001200 YES Predicted change in Energy=-2.826097D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621615 -0.694128 -0.982370 2 6 0 -1.146063 -1.366823 0.141371 3 6 0 -1.156051 1.359290 0.123987 4 6 0 0.616078 0.685252 -0.991912 5 1 0 0.294566 -1.447683 -1.670837 6 1 0 0.283426 1.426520 -1.690946 7 6 0 -0.707769 -0.763917 1.450280 8 1 0 -1.399270 -1.132815 2.237281 9 1 0 0.294539 -1.147670 1.728908 10 6 0 -0.714042 0.776318 1.440667 11 1 0 -1.409427 1.149296 2.222336 12 1 0 0.284820 1.171659 1.715305 13 1 0 -0.988007 2.432195 0.024545 14 1 0 -0.970704 -2.439755 0.055728 15 6 0 -2.048732 0.702188 -0.682534 16 1 0 -2.624285 1.221357 -1.442345 17 6 0 -2.043586 -0.726686 -0.673249 18 1 0 -2.615702 -1.259843 -1.425925 19 6 0 2.360872 0.011873 0.355589 20 1 0 3.392895 0.013565 -0.019863 21 1 0 2.247444 0.018791 1.447018 22 8 0 1.674091 1.170245 -0.191628 23 8 0 1.683754 -1.159426 -0.175960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.932686 2.726186 0.000000 4 C 1.379424 2.932658 2.200000 0.000000 5 H 1.071817 2.316473 3.633838 2.261353 0.000000 6 H 2.261327 3.633675 2.317455 1.071813 2.874295 7 C 2.773071 1.506267 2.543230 3.133204 3.348669 8 H 3.826562 2.124078 3.276545 4.218374 4.271019 9 H 2.768341 2.154910 3.311319 3.296340 3.412957 10 C 3.133258 2.543200 1.506278 2.773979 3.955367 11 H 4.218232 3.275763 2.123997 3.827453 4.980430 12 H 3.297278 3.311885 2.154903 2.770442 4.281005 13 H 3.657685 3.804099 1.090529 2.580327 4.424112 14 H 2.580764 1.090535 3.804175 3.658017 2.359267 15 C 3.028259 2.403006 1.370816 2.682762 3.330125 16 H 3.796910 3.375200 2.151309 3.315155 3.961777 17 C 2.683265 1.370740 2.403039 3.028023 2.642342 18 H 3.316172 2.151210 3.375302 3.796862 2.926590 19 C 2.305122 3.774293 3.773317 2.305105 3.241347 20 H 3.017821 4.746958 4.746007 3.017740 3.802710 21 H 3.008904 3.891084 3.889875 3.008972 3.960467 22 O 2.282293 3.808001 2.853954 1.412468 3.308276 23 O 1.412423 2.855096 3.807675 2.282224 2.060968 6 7 8 9 10 6 H 0.000000 7 C 3.955729 0.000000 8 H 4.981228 1.110688 0.000000 9 H 4.280418 1.108838 1.768517 0.000000 10 C 3.350330 1.540278 2.179201 2.191358 0.000000 11 H 4.272748 2.179169 2.282182 2.902244 1.110710 12 H 3.415772 2.191330 2.901589 2.319390 1.108804 13 H 2.360262 3.510896 4.215997 4.167159 2.195994 14 H 4.424002 2.195983 2.578940 2.463707 3.510991 15 C 2.642066 2.914883 3.509181 3.837701 2.508959 16 H 2.925523 3.997703 4.536786 4.918198 3.486954 17 C 3.329713 2.509017 3.008532 3.378522 2.914678 18 H 3.961279 3.486934 3.861984 4.293607 3.997451 19 C 3.241190 3.349143 4.357722 2.738664 3.349160 20 H 3.802336 4.425070 5.419754 3.742523 4.425141 21 H 3.960541 3.057111 3.905027 2.292146 3.056843 22 O 2.060965 3.479957 4.544142 3.311246 2.919374 23 O 3.308053 2.918984 3.915287 2.357664 3.479945 11 12 13 14 15 11 H 0.000000 12 H 1.768630 0.000000 13 H 2.579478 2.463272 0.000000 14 H 4.215204 4.168075 4.872081 0.000000 15 C 3.007803 3.378682 2.148958 3.402790 0.000000 16 H 3.861470 4.293729 2.509044 4.287457 1.085408 17 C 3.507973 3.838017 3.402895 2.148741 1.428914 18 H 4.535290 4.918593 4.287703 2.508686 2.173397 19 C 4.358168 2.739329 4.145183 4.147264 4.582449 20 H 5.420298 3.743277 5.004403 5.006545 5.524911 21 H 3.905364 2.291938 4.279731 4.282127 4.843465 22 O 3.916087 2.359337 2.953983 4.481988 3.784108 23 O 4.544204 3.311776 4.480876 2.956191 4.201627 16 17 18 19 20 16 H 0.000000 17 C 2.173383 0.000000 18 H 2.481269 1.085401 0.000000 19 C 5.435735 4.582928 5.436667 0.000000 20 H 6.299895 5.525415 6.300938 1.098198 0.000000 21 H 5.790365 4.843986 5.791278 1.097329 1.861136 22 O 4.476934 4.201359 5.082434 1.453595 2.078870 23 O 5.082426 3.785184 4.478595 1.453608 2.078807 21 22 23 21 H 0.000000 22 O 2.083205 0.000000 23 O 2.083267 2.329743 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 0.641790 -0.689656 -1.001626 2 6 0 -1.131702 -1.363035 0.112504 3 6 0 -1.130750 1.363151 0.114049 4 6 0 0.641791 0.689767 -1.001592 5 1 0 0.313663 -1.437095 -1.696220 6 1 0 0.314063 1.437200 -1.696374 7 6 0 -0.694671 -0.770995 1.426784 8 1 0 -1.389842 -1.142568 2.209280 9 1 0 0.305312 -1.160694 1.705516 10 6 0 -0.694763 0.769283 1.427864 11 1 0 -1.390839 1.139614 2.210176 12 1 0 0.304897 1.158695 1.708013 13 1 0 -0.958142 2.436038 0.022536 14 1 0 -0.960392 -2.436041 0.019889 15 6 0 -2.023786 0.715254 -0.699494 16 1 0 -2.595130 1.241992 -1.457270 17 6 0 -2.024374 -0.713660 -0.700131 18 1 0 -2.596506 -1.239277 -1.458080 19 6 0 2.380100 0.000051 0.346029 20 1 0 3.413169 0.000206 -0.026539 21 1 0 2.263644 -0.000153 1.437161 22 8 0 1.699488 1.164941 -0.195023 23 8 0 1.699799 -1.164802 -0.195529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9006854 1.0915862 1.0147888 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1298418222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000830 0.000053 -0.000141 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.784751667157E-02 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9998 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 0.015331871 0.005864771 -0.009842734 2 6 -0.015309440 -0.005904534 0.009768491 3 6 -0.015376528 0.005860862 0.009611880 4 6 0.015377841 -0.005850069 -0.009693120 5 1 0.000009413 0.000011418 0.000011169 6 1 -0.000018806 -0.000011626 0.000025855 7 6 0.000068927 0.000028797 0.000008125 8 1 -0.000035956 -0.000002462 0.000020809 9 1 -0.000033724 0.000005991 -0.000005546 10 6 0.000061311 -0.000031130 -0.000008052 11 1 -0.000022593 0.000006451 0.000022406 12 1 -0.000027891 -0.000006650 -0.000005910 13 1 -0.000011058 -0.000019055 0.000003424 14 1 0.000009071 0.000014354 0.000007719 15 6 0.000024567 0.000014191 0.000031461 16 1 -0.000000421 0.000001784 0.000006189 17 6 -0.000025711 0.000036343 -0.000006817 18 1 0.000001631 0.000000717 -0.000008599 19 6 0.000007540 0.000001346 0.000002204 20 1 -0.000005126 0.000000787 -0.000004224 21 1 -0.000005845 -0.000000660 0.000000810 22 8 -0.000003880 -0.000001766 0.000008346 23 8 -0.000015192 -0.000019859 0.000046114 ------------------------------------------------------------------- Cartesian Forces: Max 0.015377841 RMS 0.004598149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018664128 RMS 0.002129190 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 5 6 7 8 9 10 11 12 13 DE= -4.01D-07 DEPred=-2.83D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 8.28D-03 DXMaxT set to 2.13D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00304 0.00665 0.01115 0.01515 0.01833 Eigenvalues --- 0.01996 0.02061 0.02271 0.02644 0.03284 Eigenvalues --- 0.03490 0.03700 0.04287 0.04627 0.04817 Eigenvalues --- 0.05055 0.05455 0.06942 0.07158 0.07348 Eigenvalues --- 0.07608 0.08054 0.08294 0.08687 0.09066 Eigenvalues --- 0.09969 0.10375 0.10714 0.11216 0.11324 Eigenvalues --- 0.11736 0.12361 0.13265 0.15197 0.15450 Eigenvalues --- 0.15923 0.19503 0.20985 0.27915 0.29921 Eigenvalues --- 0.31643 0.32487 0.32890 0.32916 0.32999 Eigenvalues --- 0.33111 0.33276 0.33437 0.33762 0.33866 Eigenvalues --- 0.34632 0.34966 0.35605 0.36178 0.36238 Eigenvalues --- 0.38088 0.45555 0.49232 0.53028 0.56056 Eigenvalues --- 0.637871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.25513868D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44630 -0.36755 -0.22727 0.17174 -0.02321 Iteration 1 RMS(Cart)= 0.00043162 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.01866 0.00000 0.00000 0.00000 4.15740 R2 2.60673 -0.00134 -0.00007 -0.00001 -0.00008 2.60665 R3 2.02544 -0.00002 0.00008 -0.00006 0.00001 2.02546 R4 2.66909 0.00004 -0.00003 0.00003 0.00000 2.66909 R5 2.84643 0.00028 -0.00003 0.00007 0.00004 2.84647 R6 2.06081 -0.00001 -0.00003 -0.00001 -0.00004 2.06077 R7 2.59032 0.00038 0.00003 0.00010 0.00013 2.59045 R8 4.15740 0.01864 0.00000 0.00000 0.00000 4.15740 R9 2.84645 0.00028 -0.00002 0.00006 0.00004 2.84649 R10 2.06080 -0.00002 -0.00002 -0.00004 -0.00005 2.06075 R11 2.59047 0.00030 0.00009 -0.00021 -0.00012 2.59034 R12 2.02543 -0.00002 0.00000 -0.00004 -0.00004 2.02539 R13 2.66918 0.00003 0.00006 0.00000 0.00005 2.66923 R14 2.09890 0.00004 0.00008 0.00007 0.00016 2.09905 R15 2.09540 -0.00003 -0.00012 -0.00003 -0.00015 2.09525 R16 2.91070 0.00064 -0.00011 0.00010 0.00000 2.91070 R17 2.09894 0.00003 0.00004 0.00007 0.00011 2.09905 R18 2.09534 -0.00003 -0.00006 -0.00002 -0.00008 2.09525 R19 2.05112 0.00000 -0.00003 0.00000 -0.00004 2.05109 R20 2.70026 0.00073 0.00002 0.00000 0.00002 2.70028 R21 2.05111 0.00000 -0.00003 0.00002 -0.00001 2.05110 R22 2.07529 0.00000 -0.00002 0.00000 -0.00002 2.07527 R23 2.07365 0.00000 -0.00002 0.00001 -0.00001 2.07365 R24 2.74690 -0.00006 0.00003 -0.00002 0.00001 2.74691 R25 2.74692 -0.00006 0.00003 -0.00002 0.00001 2.74693 A1 1.88186 -0.00096 -0.00001 -0.00001 -0.00002 1.88184 A2 1.43836 0.00052 0.00037 0.00010 0.00047 1.43883 A3 1.78427 0.00035 -0.00038 -0.00032 -0.00071 1.78357 A4 2.34252 -0.00001 -0.00008 0.00004 -0.00004 2.34248 A5 1.91388 0.00020 0.00006 0.00000 0.00006 1.91394 A6 1.94398 -0.00012 -0.00001 0.00004 0.00003 1.94401 A7 1.65859 0.00039 0.00033 0.00013 0.00046 1.65904 A8 1.70270 -0.00061 -0.00015 -0.00014 -0.00028 1.70241 A9 1.65063 0.00032 -0.00015 -0.00008 -0.00023 1.65040 A10 1.99902 0.00027 0.00003 0.00000 0.00002 1.99905 A11 2.11768 -0.00059 -0.00012 -0.00007 -0.00019 2.11749 A12 2.11540 0.00027 0.00008 0.00011 0.00019 2.11559 A13 1.65934 0.00038 -0.00001 -0.00009 -0.00010 1.65924 A14 1.70223 -0.00061 0.00010 0.00000 0.00011 1.70233 A15 1.65014 0.00034 0.00004 0.00008 0.00012 1.65027 A16 1.99903 0.00027 0.00002 0.00001 0.00003 1.99906 A17 2.11749 -0.00058 -0.00007 0.00003 -0.00004 2.11745 A18 2.11566 0.00026 0.00001 -0.00004 -0.00003 2.11562 A19 1.88189 -0.00094 0.00004 0.00003 0.00007 1.88195 A20 2.34247 -0.00001 0.00000 0.00006 0.00006 2.34254 A21 1.91392 0.00019 0.00001 -0.00002 -0.00002 1.91390 A22 1.43933 0.00050 -0.00012 -0.00013 -0.00025 1.43909 A23 1.78317 0.00037 -0.00009 -0.00005 -0.00014 1.78303 A24 1.94393 -0.00011 0.00006 0.00003 0.00009 1.94402 A25 1.87720 -0.00009 -0.00016 -0.00003 -0.00019 1.87700 A26 1.92075 -0.00012 0.00013 -0.00003 0.00010 1.92085 A27 1.97539 0.00032 0.00005 -0.00004 0.00002 1.97541 A28 1.84396 0.00005 0.00007 0.00003 0.00010 1.84406 A29 1.91135 -0.00038 -0.00016 0.00000 -0.00015 1.91120 A30 1.92978 0.00018 0.00006 0.00007 0.00013 1.92991 A31 1.97541 0.00033 0.00002 0.00000 0.00002 1.97543 A32 1.87705 -0.00009 -0.00010 0.00001 -0.00009 1.87697 A33 1.92076 -0.00012 0.00011 -0.00005 0.00006 1.92082 A34 1.91129 -0.00038 -0.00010 0.00002 -0.00008 1.91121 A35 1.92978 0.00017 0.00006 0.00004 0.00010 1.92988 A36 1.84414 0.00005 0.00000 -0.00002 -0.00002 1.84412 A37 2.12691 -0.00018 0.00004 -0.00005 -0.00001 2.12690 A38 2.06368 0.00033 0.00000 0.00003 0.00004 2.06372 A39 2.07689 -0.00010 -0.00001 0.00000 -0.00001 2.07688 A40 2.06373 0.00033 -0.00002 0.00002 0.00000 2.06372 A41 2.12687 -0.00017 0.00003 0.00001 0.00005 2.12691 A42 2.07692 -0.00010 0.00001 -0.00005 -0.00005 2.07687 A43 2.02325 0.00000 0.00000 0.00004 0.00005 2.02330 A44 1.89027 0.00014 -0.00004 0.00001 -0.00002 1.89025 A45 1.89017 0.00013 0.00003 -0.00002 0.00001 1.89018 A46 1.89713 -0.00007 0.00001 -0.00002 -0.00001 1.89712 A47 1.89720 -0.00006 -0.00003 -0.00001 -0.00004 1.89716 A48 1.85916 -0.00016 0.00003 -0.00002 0.00001 1.85917 A49 1.86876 -0.00010 -0.00005 0.00003 -0.00002 1.86874 A50 1.86881 -0.00011 -0.00005 0.00001 -0.00004 1.86877 D1 -1.11210 0.00027 0.00053 0.00020 0.00073 -1.11137 D2 -3.12982 0.00001 0.00046 0.00020 0.00066 -3.12915 D3 1.01818 -0.00022 0.00043 0.00013 0.00057 1.01875 D4 2.83024 0.00023 0.00049 0.00013 0.00062 2.83086 D5 0.81252 -0.00003 0.00042 0.00013 0.00056 0.81308 D6 -1.32266 -0.00026 0.00040 0.00006 0.00046 -1.32220 D7 0.90457 0.00027 0.00042 0.00005 0.00046 0.90504 D8 -1.11314 0.00002 0.00035 0.00005 0.00040 -1.11275 D9 3.03485 -0.00022 0.00032 -0.00002 0.00030 3.03515 D10 0.00084 -0.00001 -0.00043 -0.00022 -0.00065 0.00018 D11 -1.69097 0.00022 -0.00030 -0.00009 -0.00039 -1.69136 D12 1.92919 0.00003 -0.00051 -0.00028 -0.00079 1.92840 D13 1.69121 -0.00023 0.00007 -0.00008 -0.00001 1.69121 D14 -0.00059 0.00001 0.00020 0.00005 0.00026 -0.00034 D15 -2.66362 -0.00018 -0.00001 -0.00013 -0.00014 -2.66377 D16 -1.92876 -0.00004 -0.00001 0.00016 0.00015 -1.92861 D17 2.66262 0.00020 0.00012 0.00029 0.00041 2.66303 D18 -0.00041 0.00001 -0.00009 0.00011 0.00001 -0.00040 D19 -1.97996 0.00068 0.00031 0.00003 0.00035 -1.97962 D20 0.01328 -0.00015 0.00014 -0.00014 0.00000 0.01328 D21 2.79269 0.00000 0.00005 0.00004 0.00010 2.79279 D22 -2.97938 0.00045 -0.00063 -0.00021 -0.00084 -2.98022 D23 -0.97879 0.00040 -0.00057 -0.00021 -0.00078 -0.97957 D24 1.19017 0.00078 -0.00035 -0.00017 -0.00052 1.18965 D25 -1.22220 0.00000 -0.00063 -0.00030 -0.00093 -1.22313 D26 0.77839 -0.00004 -0.00057 -0.00030 -0.00087 0.77752 D27 2.94735 0.00034 -0.00035 -0.00026 -0.00062 2.94674 D28 1.58516 -0.00007 -0.00064 -0.00018 -0.00082 1.58434 D29 -2.69744 -0.00011 -0.00057 -0.00018 -0.00076 -2.69820 D30 -0.52847 0.00026 -0.00036 -0.00014 -0.00050 -0.52898 D31 -1.16837 -0.00081 -0.00014 -0.00008 -0.00022 -1.16860 D32 1.78191 -0.00045 0.00001 -0.00024 -0.00024 1.78168 D33 0.55469 -0.00025 0.00014 0.00000 0.00014 0.55483 D34 -2.77821 0.00011 0.00028 -0.00015 0.00013 -2.77808 D35 -2.94330 -0.00035 0.00011 0.00011 0.00022 -2.94308 D36 0.00699 0.00002 0.00026 -0.00005 0.00021 0.00720 D37 1.11041 -0.00026 0.00032 0.00022 0.00054 1.11095 D38 -2.83166 -0.00022 0.00029 0.00025 0.00054 -2.83113 D39 -0.90581 -0.00027 0.00034 0.00026 0.00060 -0.90521 D40 3.12821 -0.00001 0.00035 0.00022 0.00057 3.12877 D41 -0.81387 0.00003 0.00032 0.00024 0.00056 -0.81331 D42 1.11198 -0.00001 0.00037 0.00025 0.00062 1.11261 D43 -1.01971 0.00022 0.00039 0.00019 0.00058 -1.01913 D44 1.32140 0.00026 0.00036 0.00022 0.00057 1.32197 D45 -3.03593 0.00021 0.00040 0.00023 0.00063 -3.03530 D46 -1.18884 -0.00079 -0.00014 -0.00014 -0.00028 -1.18912 D47 2.98088 -0.00046 0.00004 -0.00017 -0.00014 2.98074 D48 0.98015 -0.00041 0.00003 -0.00012 -0.00009 0.98006 D49 -2.94586 -0.00034 -0.00025 -0.00011 -0.00036 -2.94622 D50 1.22386 -0.00001 -0.00008 -0.00014 -0.00021 1.22364 D51 -0.77687 0.00004 -0.00009 -0.00009 -0.00017 -0.77704 D52 0.52967 -0.00026 -0.00011 -0.00010 -0.00021 0.52947 D53 -1.58379 0.00007 0.00007 -0.00012 -0.00006 -1.58385 D54 2.69866 0.00012 0.00006 -0.00008 -0.00002 2.69865 D55 -1.78113 0.00044 -0.00033 0.00002 -0.00031 -1.78144 D56 1.16895 0.00081 -0.00011 -0.00012 -0.00023 1.16872 D57 2.77843 -0.00012 -0.00033 0.00007 -0.00026 2.77816 D58 -0.55468 0.00025 -0.00011 -0.00007 -0.00018 -0.55485 D59 -0.00702 -0.00002 -0.00018 0.00007 -0.00011 -0.00713 D60 2.94306 0.00035 0.00004 -0.00007 -0.00002 2.94303 D61 -0.01263 0.00013 0.00000 -0.00003 -0.00002 -0.01266 D62 1.98012 -0.00068 0.00001 -0.00003 -0.00002 1.98010 D63 -2.79190 -0.00002 -0.00014 -0.00018 -0.00033 -2.79222 D64 -0.00085 0.00000 0.00031 0.00021 0.00053 -0.00032 D65 2.09317 -0.00016 0.00013 0.00024 0.00037 2.09354 D66 -2.16491 -0.00022 0.00012 0.00025 0.00036 -2.16455 D67 -2.09508 0.00017 0.00059 0.00028 0.00087 -2.09421 D68 -0.00106 0.00000 0.00041 0.00030 0.00071 -0.00035 D69 2.02404 -0.00006 0.00039 0.00031 0.00070 2.02475 D70 2.16319 0.00022 0.00056 0.00020 0.00077 2.16395 D71 -2.02598 0.00006 0.00039 0.00023 0.00061 -2.02537 D72 -0.00088 0.00000 0.00037 0.00023 0.00060 -0.00028 D73 -0.00030 0.00000 0.00009 0.00010 0.00020 -0.00010 D74 -2.95618 -0.00034 -0.00005 0.00025 0.00020 -2.95598 D75 2.95540 0.00035 0.00031 -0.00003 0.00028 2.95567 D76 -0.00049 0.00000 0.00017 0.00011 0.00028 -0.00021 D77 2.05011 -0.00008 0.00011 -0.00009 0.00003 2.05013 D78 -2.02118 -0.00003 0.00010 -0.00003 0.00007 -2.02111 D79 0.02028 -0.00022 0.00008 -0.00006 0.00002 0.02030 D80 -2.05041 0.00009 -0.00012 0.00012 0.00000 -2.05041 D81 2.02089 0.00004 -0.00013 0.00009 -0.00004 2.02085 D82 -0.02052 0.00023 -0.00013 0.00012 -0.00002 -0.02053 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001927 0.001800 NO RMS Displacement 0.000432 0.001200 YES Predicted change in Energy=-9.004260D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621578 -0.693920 -0.982971 2 6 0 -1.145552 -1.366858 0.141487 3 6 0 -1.156071 1.359309 0.123859 4 6 0 0.616118 0.685419 -0.992034 5 1 0 0.294553 -1.447195 -1.671767 6 1 0 0.283436 1.426982 -1.690708 7 6 0 -0.707598 -0.763719 1.450428 8 1 0 -1.399703 -1.132311 2.237156 9 1 0 0.294425 -1.147583 1.729618 10 6 0 -0.713781 0.776513 1.440544 11 1 0 -1.409133 1.149605 2.222269 12 1 0 0.285046 1.171934 1.715016 13 1 0 -0.988323 2.432224 0.024316 14 1 0 -0.969684 -2.439685 0.055839 15 6 0 -2.048764 0.702013 -0.682377 16 1 0 -2.624683 1.221047 -1.441976 17 6 0 -2.043312 -0.726873 -0.673107 18 1 0 -2.615375 -1.260098 -1.425767 19 6 0 2.360507 0.011432 0.355710 20 1 0 3.392621 0.013193 -0.019452 21 1 0 2.246725 0.017946 1.447101 22 8 0 1.673978 1.170063 -0.191287 23 8 0 1.683451 -1.159634 -0.176450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.932722 2.726244 0.000000 4 C 1.379380 2.932608 2.200000 0.000000 5 H 1.071825 2.316948 3.633875 2.261302 0.000000 6 H 2.261296 3.633799 2.317200 1.071792 2.874262 7 C 2.773627 1.506288 2.543258 3.133344 3.349559 8 H 3.827138 2.124013 3.276210 4.218453 4.271924 9 H 2.769653 2.154941 3.311632 3.297086 3.414555 10 C 3.133494 2.543229 1.506297 2.773872 3.955768 11 H 4.218523 3.275930 2.123992 3.827383 4.980908 12 H 3.297544 3.311807 2.154926 2.770276 4.281382 13 H 3.657757 3.804139 1.090502 2.580412 4.424066 14 H 2.580492 1.090515 3.804172 3.657743 2.359652 15 C 3.028154 2.403076 1.370750 2.682864 3.330034 16 H 3.796841 3.375269 2.151227 3.315439 3.961599 17 C 2.683047 1.370809 2.403020 3.028011 2.642309 18 H 3.315794 2.151293 3.375233 3.796802 2.926295 19 C 2.305094 3.773330 3.773175 2.305117 3.241361 20 H 3.017790 4.746099 4.745858 3.017743 3.802750 21 H 3.008838 3.889711 3.889633 3.008951 3.960424 22 O 2.282267 3.807421 2.853823 1.412496 3.308274 23 O 1.412423 2.854345 3.807643 2.282235 2.060996 6 7 8 9 10 6 H 0.000000 7 C 3.955762 0.000000 8 H 4.981070 1.110771 0.000000 9 H 4.281021 1.108759 1.768586 0.000000 10 C 3.349969 1.540276 2.179149 2.191389 0.000000 11 H 4.272367 2.179152 2.281984 2.902049 1.110769 12 H 3.415261 2.191370 2.901820 2.319582 1.108760 13 H 2.359913 3.510933 4.215661 4.167555 2.196009 14 H 4.424009 2.196003 2.579203 2.463541 3.510958 15 C 2.642247 2.914782 3.508518 3.837872 2.508890 16 H 2.925993 3.997564 4.535955 4.918395 3.486844 17 C 3.329919 2.508962 3.008030 3.378623 2.914677 18 H 3.961528 3.486904 3.861501 4.293721 3.997447 19 C 3.241270 3.348511 4.357426 2.738546 3.348650 20 H 3.802490 4.424470 5.419486 3.742388 4.424566 21 H 3.960522 3.055983 3.904320 2.291233 3.056151 22 O 2.061038 3.479460 4.543762 3.311272 2.918757 23 O 3.308112 2.919005 3.915620 2.358524 3.479950 11 12 13 14 15 11 H 0.000000 12 H 1.768629 0.000000 13 H 2.579378 2.463385 0.000000 14 H 4.215393 4.167854 4.872046 0.000000 15 C 3.007730 3.378608 2.148856 3.402888 0.000000 16 H 3.861264 4.293662 2.508911 4.287591 1.085389 17 C 3.508071 3.837949 3.402836 2.148898 1.428927 18 H 4.535401 4.918510 4.287572 2.508960 2.173374 19 C 4.357713 2.738981 4.145445 4.145849 4.582161 20 H 5.419741 3.742737 5.004628 5.005196 5.524728 21 H 3.904720 2.291648 4.280022 4.280286 4.842918 22 O 3.915513 2.358627 2.954214 4.481105 3.784052 23 O 4.544284 3.312007 4.481085 2.954931 4.201324 16 17 18 19 20 16 H 0.000000 17 C 2.173372 0.000000 18 H 2.481216 1.085395 0.000000 19 C 5.435712 4.582267 5.435977 0.000000 20 H 6.300035 5.524883 6.300397 1.098185 0.000000 21 H 5.790064 4.842980 5.790232 1.097326 1.861150 22 O 4.477199 4.201043 5.082142 1.453601 2.078849 23 O 5.082246 3.784536 4.477811 1.453613 2.078806 21 22 23 21 H 0.000000 22 O 2.083202 0.000000 23 O 2.083240 2.329764 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 0.641884 -0.689897 -1.001768 2 6 0 -1.131003 -1.363141 0.113407 3 6 0 -1.130992 1.363103 0.113113 4 6 0 0.641752 0.689483 -1.002061 5 1 0 0.313921 -1.437509 -1.696265 6 1 0 0.313907 1.436753 -1.696931 7 6 0 -0.694449 -0.770033 1.427389 8 1 0 -1.390196 -1.140943 2.209804 9 1 0 0.305294 -1.159531 1.706946 10 6 0 -0.694683 0.770244 1.427298 11 1 0 -1.390811 1.141041 2.209425 12 1 0 0.304874 1.160051 1.707091 13 1 0 -0.958839 2.435973 0.020878 14 1 0 -0.959019 -2.436073 0.021423 15 6 0 -2.023915 0.714400 -0.699801 16 1 0 -2.595677 1.240474 -1.457695 17 6 0 -2.023981 -0.714527 -0.699616 18 1 0 -2.595952 -1.240742 -1.457263 19 6 0 2.379706 0.000207 0.346264 20 1 0 3.412880 0.000368 -0.025975 21 1 0 2.262854 0.000222 1.437351 22 8 0 1.699191 1.164937 -0.195271 23 8 0 1.699666 -1.164827 -0.195246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9005571 1.0917395 1.0149509 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1361078253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000280 0.000003 -0.000069 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.784763541401E-02 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9998 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 0.015318697 0.005819726 -0.009814912 2 6 -0.015342088 -0.005845170 0.009719002 3 6 -0.015347331 0.005872262 0.009675986 4 6 0.015388053 -0.005813766 -0.009674963 5 1 0.000004934 0.000013208 0.000016697 6 1 -0.000008333 -0.000005942 0.000014732 7 6 0.000012097 0.000023475 0.000006838 8 1 -0.000006832 0.000000387 0.000005463 9 1 -0.000010349 0.000002541 -0.000004581 10 6 0.000023763 -0.000021164 0.000002599 11 1 -0.000004871 0.000000520 0.000007633 12 1 -0.000010865 -0.000003255 -0.000003516 13 1 -0.000001139 -0.000004158 0.000005704 14 1 -0.000003287 0.000012847 0.000003940 15 6 -0.000019718 -0.000035700 -0.000003518 16 1 -0.000003636 0.000004167 -0.000009314 17 6 0.000012239 -0.000000266 0.000034311 18 1 0.000005358 -0.000004545 -0.000006660 19 6 0.000005826 0.000000924 -0.000003532 20 1 0.000000674 0.000000266 -0.000004320 21 1 -0.000002262 0.000000131 0.000003707 22 8 -0.000007572 -0.000005136 -0.000007218 23 8 -0.000003356 -0.000011352 0.000035923 ------------------------------------------------------------------- Cartesian Forces: Max 0.015388053 RMS 0.004594771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018657630 RMS 0.002129403 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 5 6 7 8 9 10 11 12 13 14 DE= -1.19D-07 DEPred=-9.00D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 4.33D-03 DXMaxT set to 2.13D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00284 0.00626 0.01112 0.01531 0.01888 Eigenvalues --- 0.01965 0.02103 0.02265 0.02476 0.03207 Eigenvalues --- 0.03502 0.03697 0.04008 0.04438 0.04828 Eigenvalues --- 0.05036 0.05460 0.06847 0.07160 0.07358 Eigenvalues --- 0.07611 0.07768 0.08300 0.08692 0.09076 Eigenvalues --- 0.09924 0.10328 0.10756 0.11228 0.11328 Eigenvalues --- 0.11663 0.12467 0.13275 0.15296 0.15446 Eigenvalues --- 0.15935 0.19650 0.21013 0.28276 0.30458 Eigenvalues --- 0.31636 0.32005 0.32900 0.32931 0.32962 Eigenvalues --- 0.33126 0.33287 0.33339 0.33760 0.33791 Eigenvalues --- 0.34051 0.34713 0.35585 0.36181 0.36371 Eigenvalues --- 0.41430 0.45359 0.49294 0.53294 0.56246 Eigenvalues --- 0.639361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.25250271D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13651 -0.00424 -0.21648 0.08183 0.00238 Iteration 1 RMS(Cart)= 0.00012319 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.01866 0.00000 0.00000 0.00000 4.15740 R2 2.60665 -0.00131 -0.00002 0.00002 0.00000 2.60665 R3 2.02546 -0.00002 0.00000 -0.00006 -0.00006 2.02540 R4 2.66909 0.00004 0.00002 0.00002 0.00004 2.66913 R5 2.84647 0.00027 0.00003 0.00001 0.00004 2.84651 R6 2.06077 -0.00001 -0.00003 -0.00002 -0.00005 2.06073 R7 2.59045 0.00032 -0.00001 -0.00005 -0.00007 2.59039 R8 4.15740 0.01865 0.00000 0.00000 0.00000 4.15740 R9 2.84649 0.00027 0.00002 0.00001 0.00002 2.84651 R10 2.06075 0.00000 -0.00002 0.00000 -0.00002 2.06073 R11 2.59034 0.00038 0.00002 0.00007 0.00009 2.59043 R12 2.02539 -0.00001 -0.00001 -0.00002 -0.00004 2.02536 R13 2.66923 0.00001 0.00000 -0.00002 -0.00001 2.66922 R14 2.09905 0.00001 0.00007 -0.00001 0.00006 2.09911 R15 2.09525 -0.00001 -0.00005 -0.00002 -0.00007 2.09518 R16 2.91070 0.00064 0.00003 -0.00011 -0.00008 2.91062 R17 2.09905 0.00001 0.00006 -0.00001 0.00005 2.09910 R18 2.09525 -0.00001 -0.00004 -0.00002 -0.00006 2.09520 R19 2.05109 0.00001 -0.00001 0.00003 0.00002 2.05111 R20 2.70028 0.00072 0.00000 -0.00001 -0.00002 2.70026 R21 2.05110 0.00000 -0.00001 0.00002 0.00001 2.05111 R22 2.07527 0.00000 -0.00001 0.00001 0.00000 2.07527 R23 2.07365 0.00000 -0.00001 0.00001 0.00001 2.07365 R24 2.74691 -0.00005 0.00001 0.00000 0.00001 2.74692 R25 2.74693 -0.00006 0.00000 0.00000 0.00001 2.74694 A1 1.88184 -0.00095 0.00001 -0.00002 0.00000 1.88184 A2 1.43883 0.00051 0.00006 0.00003 0.00009 1.43892 A3 1.78357 0.00038 -0.00015 -0.00018 -0.00033 1.78324 A4 2.34248 0.00000 0.00002 0.00002 0.00004 2.34253 A5 1.91394 0.00019 0.00000 0.00000 0.00000 1.91394 A6 1.94401 -0.00011 0.00000 0.00004 0.00004 1.94405 A7 1.65904 0.00038 0.00005 0.00008 0.00013 1.65917 A8 1.70241 -0.00062 0.00001 -0.00005 -0.00003 1.70238 A9 1.65040 0.00033 -0.00001 -0.00002 -0.00002 1.65037 A10 1.99905 0.00027 0.00000 -0.00001 -0.00001 1.99904 A11 2.11749 -0.00058 -0.00006 -0.00001 -0.00006 2.11743 A12 2.11559 0.00026 0.00003 0.00002 0.00005 2.11564 A13 1.65924 0.00038 0.00002 -0.00006 -0.00004 1.65920 A14 1.70233 -0.00062 0.00004 0.00001 0.00006 1.70239 A15 1.65027 0.00033 0.00000 0.00004 0.00004 1.65031 A16 1.99906 0.00027 0.00001 -0.00002 -0.00001 1.99905 A17 2.11745 -0.00059 -0.00005 0.00000 -0.00005 2.11740 A18 2.11562 0.00027 0.00002 0.00002 0.00004 2.11566 A19 1.88195 -0.00096 0.00001 -0.00001 0.00001 1.88196 A20 2.34254 -0.00001 -0.00001 0.00002 0.00001 2.34255 A21 1.91390 0.00019 0.00001 -0.00001 0.00001 1.91391 A22 1.43909 0.00051 -0.00006 -0.00006 -0.00012 1.43897 A23 1.78303 0.00038 -0.00010 0.00008 -0.00002 1.78301 A24 1.94402 -0.00011 0.00006 -0.00001 0.00004 1.94406 A25 1.87700 -0.00009 -0.00008 0.00002 -0.00006 1.87695 A26 1.92085 -0.00012 0.00002 -0.00001 0.00001 1.92086 A27 1.97541 0.00033 0.00001 0.00002 0.00003 1.97544 A28 1.84406 0.00005 0.00002 0.00002 0.00004 1.84410 A29 1.91120 -0.00038 -0.00004 -0.00002 -0.00006 1.91114 A30 1.92991 0.00017 0.00006 -0.00003 0.00003 1.92994 A31 1.97543 0.00032 0.00000 0.00000 0.00000 1.97543 A32 1.87697 -0.00009 -0.00007 0.00004 -0.00002 1.87694 A33 1.92082 -0.00012 0.00002 0.00001 0.00003 1.92085 A34 1.91121 -0.00038 -0.00003 -0.00003 -0.00006 1.91115 A35 1.92988 0.00018 0.00007 -0.00001 0.00005 1.92994 A36 1.84412 0.00005 0.00000 0.00000 0.00000 1.84412 A37 2.12690 -0.00017 -0.00001 0.00000 -0.00001 2.12689 A38 2.06372 0.00032 0.00002 -0.00001 0.00001 2.06373 A39 2.07688 -0.00009 0.00000 -0.00001 -0.00001 2.07687 A40 2.06372 0.00034 0.00002 -0.00001 0.00000 2.06373 A41 2.12691 -0.00018 -0.00001 -0.00002 -0.00003 2.12688 A42 2.07687 -0.00010 0.00000 0.00001 0.00000 2.07688 A43 2.02330 0.00000 0.00002 0.00001 0.00004 2.02333 A44 1.89025 0.00014 -0.00003 0.00001 -0.00002 1.89023 A45 1.89018 0.00014 0.00002 -0.00001 0.00001 1.89018 A46 1.89712 -0.00006 0.00000 0.00000 -0.00001 1.89712 A47 1.89716 -0.00006 -0.00002 -0.00001 -0.00003 1.89713 A48 1.85917 -0.00016 0.00001 0.00000 0.00001 1.85918 A49 1.86874 -0.00010 -0.00001 0.00001 0.00000 1.86874 A50 1.86877 -0.00011 -0.00001 -0.00001 -0.00001 1.86876 D1 -1.11137 0.00026 0.00003 0.00018 0.00021 -1.11115 D2 -3.12915 0.00001 0.00002 0.00019 0.00021 -3.12895 D3 1.01875 -0.00022 -0.00002 0.00019 0.00017 1.01892 D4 2.83086 0.00022 -0.00001 0.00015 0.00014 2.83100 D5 0.81308 -0.00003 -0.00003 0.00016 0.00013 0.81321 D6 -1.32220 -0.00026 -0.00006 0.00015 0.00009 -1.32211 D7 0.90504 0.00027 -0.00003 0.00010 0.00006 0.90510 D8 -1.11275 0.00002 -0.00005 0.00010 0.00006 -1.11269 D9 3.03515 -0.00021 -0.00008 0.00010 0.00002 3.03517 D10 0.00018 0.00000 0.00001 -0.00017 -0.00016 0.00002 D11 -1.69136 0.00023 0.00008 -0.00009 0.00000 -1.69136 D12 1.92840 0.00006 -0.00010 -0.00009 -0.00019 1.92821 D13 1.69121 -0.00023 0.00011 -0.00013 -0.00002 1.69119 D14 -0.00034 0.00000 0.00019 -0.00005 0.00015 -0.00019 D15 -2.66377 -0.00017 0.00001 -0.00004 -0.00004 -2.66380 D16 -1.92861 -0.00005 0.00018 0.00004 0.00022 -1.92839 D17 2.66303 0.00018 0.00025 0.00013 0.00038 2.66341 D18 -0.00040 0.00001 0.00007 0.00013 0.00020 -0.00020 D19 -1.97962 0.00067 -0.00001 -0.00011 -0.00012 -1.97974 D20 0.01328 -0.00015 -0.00007 -0.00021 -0.00028 0.01300 D21 2.79279 0.00000 -0.00001 -0.00008 -0.00010 2.79269 D22 -2.98022 0.00046 -0.00019 -0.00010 -0.00029 -2.98050 D23 -0.97957 0.00041 -0.00019 -0.00007 -0.00027 -0.97984 D24 1.18965 0.00079 -0.00009 -0.00011 -0.00020 1.18945 D25 -1.22313 0.00001 -0.00014 -0.00012 -0.00026 -1.22339 D26 0.77752 -0.00004 -0.00015 -0.00009 -0.00025 0.77727 D27 2.94674 0.00034 -0.00005 -0.00012 -0.00017 2.94657 D28 1.58434 -0.00007 -0.00020 -0.00013 -0.00033 1.58401 D29 -2.69820 -0.00012 -0.00021 -0.00010 -0.00031 -2.69851 D30 -0.52898 0.00026 -0.00010 -0.00013 -0.00024 -0.52922 D31 -1.16860 -0.00082 -0.00001 -0.00005 -0.00005 -1.16864 D32 1.78168 -0.00045 0.00003 -0.00021 -0.00018 1.78150 D33 0.55483 -0.00025 0.00004 0.00004 0.00008 0.55491 D34 -2.77808 0.00011 0.00008 -0.00012 -0.00005 -2.77813 D35 -2.94308 -0.00035 -0.00002 0.00002 0.00000 -2.94308 D36 0.00720 0.00002 0.00001 -0.00014 -0.00013 0.00707 D37 1.11095 -0.00026 -0.00002 0.00016 0.00014 1.11110 D38 -2.83113 -0.00022 -0.00005 0.00017 0.00012 -2.83101 D39 -0.90521 -0.00027 0.00001 0.00014 0.00015 -0.90507 D40 3.12877 -0.00001 0.00000 0.00013 0.00013 3.12891 D41 -0.81331 0.00003 -0.00003 0.00014 0.00011 -0.81319 D42 1.11261 -0.00002 0.00003 0.00011 0.00014 1.11274 D43 -1.01913 0.00023 0.00003 0.00017 0.00019 -1.01894 D44 1.32197 0.00026 0.00000 0.00017 0.00017 1.32214 D45 -3.03530 0.00022 0.00005 0.00014 0.00019 -3.03511 D46 -1.18912 -0.00079 -0.00002 -0.00012 -0.00014 -1.18926 D47 2.98074 -0.00046 0.00006 -0.00011 -0.00005 2.98069 D48 0.98006 -0.00041 0.00009 -0.00013 -0.00005 0.98001 D49 -2.94622 -0.00034 -0.00008 -0.00010 -0.00018 -2.94640 D50 1.22364 -0.00001 0.00000 -0.00009 -0.00009 1.22355 D51 -0.77704 0.00004 0.00003 -0.00011 -0.00009 -0.77713 D52 0.52947 -0.00027 -0.00002 -0.00011 -0.00012 0.52935 D53 -1.58385 0.00007 0.00006 -0.00009 -0.00003 -1.58389 D54 2.69865 0.00011 0.00009 -0.00012 -0.00003 2.69862 D55 -1.78144 0.00045 -0.00011 0.00008 -0.00003 -1.78148 D56 1.16872 0.00082 -0.00004 -0.00003 -0.00007 1.16865 D57 2.77816 -0.00011 -0.00013 0.00012 0.00000 2.77816 D58 -0.55485 0.00026 -0.00006 0.00002 -0.00004 -0.55490 D59 -0.00713 -0.00002 -0.00006 0.00013 0.00007 -0.00707 D60 2.94303 0.00035 0.00001 0.00002 0.00003 2.94306 D61 -0.01266 0.00014 -0.00004 0.00001 -0.00003 -0.01269 D62 1.98010 -0.00068 -0.00007 0.00004 -0.00003 1.98007 D63 -2.79222 -0.00001 -0.00017 0.00000 -0.00017 -2.79239 D64 -0.00032 0.00000 0.00008 0.00014 0.00022 -0.00010 D65 2.09354 -0.00016 -0.00002 0.00017 0.00015 2.09369 D66 -2.16455 -0.00022 0.00000 0.00014 0.00015 -2.16441 D67 -2.09421 0.00016 0.00020 0.00011 0.00031 -2.09390 D68 -0.00035 0.00000 0.00010 0.00014 0.00024 -0.00010 D69 2.02475 -0.00006 0.00012 0.00011 0.00024 2.02498 D70 2.16395 0.00022 0.00017 0.00012 0.00028 2.16423 D71 -2.02537 0.00006 0.00007 0.00015 0.00021 -2.02516 D72 -0.00028 0.00000 0.00008 0.00012 0.00020 -0.00007 D73 -0.00010 0.00000 0.00004 0.00002 0.00006 -0.00004 D74 -2.95598 -0.00034 0.00001 0.00018 0.00018 -2.95580 D75 2.95567 0.00035 0.00010 -0.00008 0.00002 2.95570 D76 -0.00021 0.00000 0.00007 0.00007 0.00015 -0.00006 D77 2.05013 -0.00008 0.00001 -0.00015 -0.00014 2.05000 D78 -2.02111 -0.00003 0.00002 -0.00013 -0.00011 -2.02122 D79 0.02030 -0.00023 0.00000 -0.00014 -0.00014 0.02017 D80 -2.05041 0.00009 0.00006 0.00021 0.00027 -2.05014 D81 2.02085 0.00004 0.00003 0.00021 0.00024 2.02109 D82 -0.02053 0.00023 0.00004 0.00021 0.00025 -0.02028 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000445 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-2.316299D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 -DE/DX = 0.0187 ! ! R2 R(1,4) 1.3794 -DE/DX = -0.0013 ! ! R3 R(1,5) 1.0718 -DE/DX = 0.0 ! ! R4 R(1,23) 1.4124 -DE/DX = 0.0 ! ! R5 R(2,7) 1.5063 -DE/DX = 0.0003 ! ! R6 R(2,14) 1.0905 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3708 -DE/DX = 0.0003 ! ! R8 R(3,4) 2.2 -DE/DX = 0.0187 ! ! R9 R(3,10) 1.5063 -DE/DX = 0.0003 ! ! R10 R(3,13) 1.0905 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3708 -DE/DX = 0.0004 ! ! R12 R(4,6) 1.0718 -DE/DX = 0.0 ! ! R13 R(4,22) 1.4125 -DE/DX = 0.0 ! ! R14 R(7,8) 1.1108 -DE/DX = 0.0 ! ! R15 R(7,9) 1.1088 -DE/DX = 0.0 ! ! R16 R(7,10) 1.5403 -DE/DX = 0.0006 ! ! R17 R(10,11) 1.1108 -DE/DX = 0.0 ! ! R18 R(10,12) 1.1088 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0854 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4289 -DE/DX = 0.0007 ! ! R21 R(17,18) 1.0854 -DE/DX = 0.0 ! ! R22 R(19,20) 1.0982 -DE/DX = 0.0 ! ! R23 R(19,21) 1.0973 -DE/DX = 0.0 ! ! R24 R(19,22) 1.4536 -DE/DX = -0.0001 ! ! R25 R(19,23) 1.4536 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 107.8214 -DE/DX = -0.001 ! ! A2 A(2,1,5) 82.4388 -DE/DX = 0.0005 ! ! A3 A(2,1,23) 102.1909 -DE/DX = 0.0004 ! ! A4 A(4,1,5) 134.2144 -DE/DX = 0.0 ! ! A5 A(4,1,23) 109.6604 -DE/DX = 0.0002 ! ! A6 A(5,1,23) 111.3838 -DE/DX = -0.0001 ! ! A7 A(1,2,7) 95.0561 -DE/DX = 0.0004 ! ! A8 A(1,2,14) 97.5411 -DE/DX = -0.0006 ! ! A9 A(1,2,17) 94.5609 -DE/DX = 0.0003 ! ! A10 A(7,2,14) 114.5369 -DE/DX = 0.0003 ! ! A11 A(7,2,17) 121.3232 -DE/DX = -0.0006 ! ! A12 A(14,2,17) 121.2143 -DE/DX = 0.0003 ! ! A13 A(4,3,10) 95.0676 -DE/DX = 0.0004 ! ! A14 A(4,3,13) 97.5366 -DE/DX = -0.0006 ! ! A15 A(4,3,15) 94.5533 -DE/DX = 0.0003 ! ! A16 A(10,3,13) 114.5376 -DE/DX = 0.0003 ! ! A17 A(10,3,15) 121.3208 -DE/DX = -0.0006 ! ! A18 A(13,3,15) 121.2163 -DE/DX = 0.0003 ! ! A19 A(1,4,3) 107.828 -DE/DX = -0.001 ! ! A20 A(1,4,6) 134.2174 -DE/DX = 0.0 ! ! A21 A(1,4,22) 109.6584 -DE/DX = 0.0002 ! ! A22 A(3,4,6) 82.4537 -DE/DX = 0.0005 ! ! A23 A(3,4,22) 102.1602 -DE/DX = 0.0004 ! ! A24 A(6,4,22) 111.3841 -DE/DX = -0.0001 ! ! A25 A(2,7,8) 107.5443 -DE/DX = -0.0001 ! ! A26 A(2,7,9) 110.0565 -DE/DX = -0.0001 ! ! A27 A(2,7,10) 113.1824 -DE/DX = 0.0003 ! ! A28 A(8,7,9) 105.6567 -DE/DX = 0.0001 ! ! A29 A(8,7,10) 109.5037 -DE/DX = -0.0004 ! ! A30 A(9,7,10) 110.5756 -DE/DX = 0.0002 ! ! A31 A(3,10,7) 113.1838 -DE/DX = 0.0003 ! ! A32 A(3,10,11) 107.5422 -DE/DX = -0.0001 ! ! A33 A(3,10,12) 110.0547 -DE/DX = -0.0001 ! ! A34 A(7,10,11) 109.5041 -DE/DX = -0.0004 ! ! A35 A(7,10,12) 110.5741 -DE/DX = 0.0002 ! ! A36 A(11,10,12) 105.6605 -DE/DX = 0.0001 ! ! A37 A(3,15,16) 121.8622 -DE/DX = -0.0002 ! ! A38 A(3,15,17) 118.2423 -DE/DX = 0.0003 ! ! A39 A(16,15,17) 118.9963 -DE/DX = -0.0001 ! ! A40 A(2,17,15) 118.2427 -DE/DX = 0.0003 ! ! A41 A(2,17,18) 121.863 -DE/DX = -0.0002 ! ! A42 A(15,17,18) 118.996 -DE/DX = -0.0001 ! ! A43 A(20,19,21) 115.9263 -DE/DX = 0.0 ! ! A44 A(20,19,22) 108.3034 -DE/DX = 0.0001 ! ! A45 A(20,19,23) 108.2992 -DE/DX = 0.0001 ! ! A46 A(21,19,22) 108.6971 -DE/DX = -0.0001 ! ! A47 A(21,19,23) 108.6993 -DE/DX = -0.0001 ! ! A48 A(22,19,23) 106.5229 -DE/DX = -0.0002 ! ! A49 A(4,22,19) 107.071 -DE/DX = -0.0001 ! ! A50 A(1,23,19) 107.0727 -DE/DX = -0.0001 ! ! D1 D(4,1,2,7) -63.6768 -DE/DX = 0.0003 ! ! D2 D(4,1,2,14) -179.2873 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 58.37 -DE/DX = -0.0002 ! ! D4 D(5,1,2,7) 162.1966 -DE/DX = 0.0002 ! ! D5 D(5,1,2,14) 46.5861 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -75.7567 -DE/DX = -0.0003 ! ! D7 D(23,1,2,7) 51.8548 -DE/DX = 0.0003 ! ! D8 D(23,1,2,14) -63.7557 -DE/DX = 0.0 ! ! D9 D(23,1,2,17) 173.9015 -DE/DX = -0.0002 ! ! D10 D(2,1,4,3) 0.0106 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -96.9078 -DE/DX = 0.0002 ! ! D12 D(2,1,4,22) 110.489 -DE/DX = 0.0001 ! ! D13 D(5,1,4,3) 96.899 -DE/DX = -0.0002 ! ! D14 D(5,1,4,6) -0.0193 -DE/DX = 0.0 ! ! D15 D(5,1,4,22) -152.6226 -DE/DX = -0.0002 ! ! D16 D(23,1,4,3) -110.5011 -DE/DX = 0.0 ! ! D17 D(23,1,4,6) 152.5805 -DE/DX = 0.0002 ! ! D18 D(23,1,4,22) -0.0227 -DE/DX = 0.0 ! ! D19 D(2,1,23,19) -113.4237 -DE/DX = 0.0007 ! ! D20 D(4,1,23,19) 0.761 -DE/DX = -0.0001 ! ! D21 D(5,1,23,19) 160.0149 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) -170.7539 -DE/DX = 0.0005 ! ! D23 D(1,2,7,9) -56.1253 -DE/DX = 0.0004 ! ! D24 D(1,2,7,10) 68.1618 -DE/DX = 0.0008 ! ! D25 D(14,2,7,8) -70.08 -DE/DX = 0.0 ! ! D26 D(14,2,7,9) 44.5486 -DE/DX = 0.0 ! ! D27 D(14,2,7,10) 168.8357 -DE/DX = 0.0003 ! ! D28 D(17,2,7,8) 90.7761 -DE/DX = -0.0001 ! ! D29 D(17,2,7,9) -154.5953 -DE/DX = -0.0001 ! ! D30 D(17,2,7,10) -30.3083 -DE/DX = 0.0003 ! ! D31 D(1,2,17,15) -66.9556 -DE/DX = -0.0008 ! ! D32 D(1,2,17,18) 102.0825 -DE/DX = -0.0004 ! ! D33 D(7,2,17,15) 31.7897 -DE/DX = -0.0003 ! ! D34 D(7,2,17,18) -159.1722 -DE/DX = 0.0001 ! ! D35 D(14,2,17,15) -168.6258 -DE/DX = -0.0003 ! ! D36 D(14,2,17,18) 0.4123 -DE/DX = 0.0 ! ! D37 D(10,3,4,1) 63.6529 -DE/DX = -0.0003 ! ! D38 D(10,3,4,6) -162.2117 -DE/DX = -0.0002 ! ! D39 D(10,3,4,22) -51.8649 -DE/DX = -0.0003 ! ! D40 D(13,3,4,1) 179.2656 -DE/DX = 0.0 ! ! D41 D(13,3,4,6) -46.599 -DE/DX = 0.0 ! ! D42 D(13,3,4,22) 63.7477 -DE/DX = 0.0 ! ! D43 D(15,3,4,1) -58.3919 -DE/DX = 0.0002 ! ! D44 D(15,3,4,6) 75.7434 -DE/DX = 0.0003 ! ! D45 D(15,3,4,22) -173.9098 -DE/DX = 0.0002 ! ! D46 D(4,3,10,7) -68.1316 -DE/DX = -0.0008 ! ! D47 D(4,3,10,11) 170.7841 -DE/DX = -0.0005 ! ! D48 D(4,3,10,12) 56.1532 -DE/DX = -0.0004 ! ! D49 D(13,3,10,7) -168.8062 -DE/DX = -0.0003 ! ! D50 D(13,3,10,11) 70.1096 -DE/DX = 0.0 ! ! D51 D(13,3,10,12) -44.5214 -DE/DX = 0.0 ! ! D52 D(15,3,10,7) 30.3362 -DE/DX = -0.0003 ! ! D53 D(15,3,10,11) -90.748 -DE/DX = 0.0001 ! ! D54 D(15,3,10,12) 154.621 -DE/DX = 0.0001 ! ! D55 D(4,3,15,16) -102.0692 -DE/DX = 0.0004 ! ! D56 D(4,3,15,17) 66.9629 -DE/DX = 0.0008 ! ! D57 D(10,3,15,16) 159.1771 -DE/DX = -0.0001 ! ! D58 D(10,3,15,17) -31.7908 -DE/DX = 0.0003 ! ! D59 D(13,3,15,16) -0.4087 -DE/DX = 0.0 ! ! D60 D(13,3,15,17) 168.6233 -DE/DX = 0.0003 ! ! D61 D(1,4,22,19) -0.7251 -DE/DX = 0.0001 ! ! D62 D(3,4,22,19) 113.4514 -DE/DX = -0.0007 ! ! D63 D(6,4,22,19) -159.9824 -DE/DX = 0.0 ! ! D64 D(2,7,10,3) -0.0184 -DE/DX = 0.0 ! ! D65 D(2,7,10,11) 119.9511 -DE/DX = -0.0002 ! ! D66 D(2,7,10,12) -124.0197 -DE/DX = -0.0002 ! ! D67 D(8,7,10,3) -119.9894 -DE/DX = 0.0002 ! ! D68 D(8,7,10,11) -0.0199 -DE/DX = 0.0 ! ! D69 D(8,7,10,12) 116.0094 -DE/DX = -0.0001 ! ! D70 D(9,7,10,3) 123.9853 -DE/DX = 0.0002 ! ! D71 D(9,7,10,11) -116.0452 -DE/DX = 0.0001 ! ! D72 D(9,7,10,12) -0.016 -DE/DX = 0.0 ! ! D73 D(3,15,17,2) -0.0058 -DE/DX = 0.0 ! ! D74 D(3,15,17,18) -169.3652 -DE/DX = -0.0003 ! ! D75 D(16,15,17,2) 169.3477 -DE/DX = 0.0003 ! ! D76 D(16,15,17,18) -0.0117 -DE/DX = 0.0 ! ! D77 D(20,19,22,4) 117.4639 -DE/DX = -0.0001 ! ! D78 D(21,19,22,4) -115.801 -DE/DX = 0.0 ! ! D79 D(23,19,22,4) 1.1632 -DE/DX = -0.0002 ! ! D80 D(20,19,23,1) -117.48 -DE/DX = 0.0001 ! ! D81 D(21,19,23,1) 115.7863 -DE/DX = 0.0 ! ! D82 D(22,19,23,1) -1.1765 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621578 -0.693920 -0.982971 2 6 0 -1.145552 -1.366858 0.141487 3 6 0 -1.156071 1.359309 0.123859 4 6 0 0.616118 0.685419 -0.992034 5 1 0 0.294553 -1.447195 -1.671767 6 1 0 0.283436 1.426982 -1.690708 7 6 0 -0.707598 -0.763719 1.450428 8 1 0 -1.399703 -1.132311 2.237156 9 1 0 0.294425 -1.147583 1.729618 10 6 0 -0.713781 0.776513 1.440544 11 1 0 -1.409133 1.149605 2.222269 12 1 0 0.285046 1.171934 1.715016 13 1 0 -0.988323 2.432224 0.024316 14 1 0 -0.969684 -2.439685 0.055839 15 6 0 -2.048764 0.702013 -0.682377 16 1 0 -2.624683 1.221047 -1.441976 17 6 0 -2.043312 -0.726873 -0.673107 18 1 0 -2.615375 -1.260098 -1.425767 19 6 0 2.360507 0.011432 0.355710 20 1 0 3.392621 0.013193 -0.019452 21 1 0 2.246725 0.017946 1.447101 22 8 0 1.673978 1.170063 -0.191287 23 8 0 1.683451 -1.159634 -0.176450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.932722 2.726244 0.000000 4 C 1.379380 2.932608 2.200000 0.000000 5 H 1.071825 2.316948 3.633875 2.261302 0.000000 6 H 2.261296 3.633799 2.317200 1.071792 2.874262 7 C 2.773627 1.506288 2.543258 3.133344 3.349559 8 H 3.827138 2.124013 3.276210 4.218453 4.271924 9 H 2.769653 2.154941 3.311632 3.297086 3.414555 10 C 3.133494 2.543229 1.506297 2.773872 3.955768 11 H 4.218523 3.275930 2.123992 3.827383 4.980908 12 H 3.297544 3.311807 2.154926 2.770276 4.281382 13 H 3.657757 3.804139 1.090502 2.580412 4.424066 14 H 2.580492 1.090515 3.804172 3.657743 2.359652 15 C 3.028154 2.403076 1.370750 2.682864 3.330034 16 H 3.796841 3.375269 2.151227 3.315439 3.961599 17 C 2.683047 1.370809 2.403020 3.028011 2.642309 18 H 3.315794 2.151293 3.375233 3.796802 2.926295 19 C 2.305094 3.773330 3.773175 2.305117 3.241361 20 H 3.017790 4.746099 4.745858 3.017743 3.802750 21 H 3.008838 3.889711 3.889633 3.008951 3.960424 22 O 2.282267 3.807421 2.853823 1.412496 3.308274 23 O 1.412423 2.854345 3.807643 2.282235 2.060996 6 7 8 9 10 6 H 0.000000 7 C 3.955762 0.000000 8 H 4.981070 1.110771 0.000000 9 H 4.281021 1.108759 1.768586 0.000000 10 C 3.349969 1.540276 2.179149 2.191389 0.000000 11 H 4.272367 2.179152 2.281984 2.902049 1.110769 12 H 3.415261 2.191370 2.901820 2.319582 1.108760 13 H 2.359913 3.510933 4.215661 4.167555 2.196009 14 H 4.424009 2.196003 2.579203 2.463541 3.510958 15 C 2.642247 2.914782 3.508518 3.837872 2.508890 16 H 2.925993 3.997564 4.535955 4.918395 3.486844 17 C 3.329919 2.508962 3.008030 3.378623 2.914677 18 H 3.961528 3.486904 3.861501 4.293721 3.997447 19 C 3.241270 3.348511 4.357426 2.738546 3.348650 20 H 3.802490 4.424470 5.419486 3.742388 4.424566 21 H 3.960522 3.055983 3.904320 2.291233 3.056151 22 O 2.061038 3.479460 4.543762 3.311272 2.918757 23 O 3.308112 2.919005 3.915620 2.358524 3.479950 11 12 13 14 15 11 H 0.000000 12 H 1.768629 0.000000 13 H 2.579378 2.463385 0.000000 14 H 4.215393 4.167854 4.872046 0.000000 15 C 3.007730 3.378608 2.148856 3.402888 0.000000 16 H 3.861264 4.293662 2.508911 4.287591 1.085389 17 C 3.508071 3.837949 3.402836 2.148898 1.428927 18 H 4.535401 4.918510 4.287572 2.508960 2.173374 19 C 4.357713 2.738981 4.145445 4.145849 4.582161 20 H 5.419741 3.742737 5.004628 5.005196 5.524728 21 H 3.904720 2.291648 4.280022 4.280286 4.842918 22 O 3.915513 2.358627 2.954214 4.481105 3.784052 23 O 4.544284 3.312007 4.481085 2.954931 4.201324 16 17 18 19 20 16 H 0.000000 17 C 2.173372 0.000000 18 H 2.481216 1.085395 0.000000 19 C 5.435712 4.582267 5.435977 0.000000 20 H 6.300035 5.524883 6.300397 1.098185 0.000000 21 H 5.790064 4.842980 5.790232 1.097326 1.861150 22 O 4.477199 4.201043 5.082142 1.453601 2.078849 23 O 5.082246 3.784536 4.477811 1.453613 2.078806 21 22 23 21 H 0.000000 22 O 2.083202 0.000000 23 O 2.083240 2.329764 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 0.641884 -0.689897 -1.001768 2 6 0 -1.131003 -1.363141 0.113407 3 6 0 -1.130992 1.363103 0.113113 4 6 0 0.641752 0.689483 -1.002061 5 1 0 0.313921 -1.437509 -1.696265 6 1 0 0.313907 1.436753 -1.696931 7 6 0 -0.694449 -0.770033 1.427389 8 1 0 -1.390196 -1.140943 2.209804 9 1 0 0.305294 -1.159531 1.706946 10 6 0 -0.694683 0.770244 1.427298 11 1 0 -1.390811 1.141041 2.209425 12 1 0 0.304874 1.160051 1.707091 13 1 0 -0.958839 2.435973 0.020878 14 1 0 -0.959019 -2.436073 0.021423 15 6 0 -2.023915 0.714400 -0.699801 16 1 0 -2.595677 1.240474 -1.457695 17 6 0 -2.023981 -0.714527 -0.699616 18 1 0 -2.595952 -1.240742 -1.457263 19 6 0 2.379706 0.000207 0.346264 20 1 0 3.412880 0.000368 -0.025975 21 1 0 2.262854 0.000222 1.437351 22 8 0 1.699191 1.164937 -0.195271 23 8 0 1.699666 -1.164827 -0.195246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9005571 1.0917395 1.0149509 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17262 -1.08437 -1.06300 -0.97339 -0.94829 Alpha occ. eigenvalues -- -0.94732 -0.87421 -0.80671 -0.78753 -0.76309 Alpha occ. eigenvalues -- -0.65839 -0.64664 -0.62575 -0.59778 -0.57425 Alpha occ. eigenvalues -- -0.57102 -0.55776 -0.52675 -0.50681 -0.50196 Alpha occ. eigenvalues -- -0.48984 -0.48872 -0.47545 -0.46293 -0.43244 Alpha occ. eigenvalues -- -0.42549 -0.42228 -0.39436 -0.31123 -0.30375 Alpha virt. eigenvalues -- 0.01587 0.01744 0.05808 0.07791 0.08451 Alpha virt. eigenvalues -- 0.10753 0.15037 0.15313 0.15870 0.16916 Alpha virt. eigenvalues -- 0.17711 0.17763 0.18338 0.18445 0.19846 Alpha virt. eigenvalues -- 0.20438 0.20838 0.20865 0.21618 0.21745 Alpha virt. eigenvalues -- 0.22332 0.23067 0.23403 0.23762 0.23978 Alpha virt. eigenvalues -- 0.24098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.999638 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.085825 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.085733 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.999664 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.815731 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.815745 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.257369 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861730 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856463 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.257375 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861725 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856462 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.869421 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.869425 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.203869 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.858163 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.203816 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858168 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.792771 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.872169 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.875500 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.421634 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.421602 Mulliken charges: 1 1 C 0.000362 2 C -0.085825 3 C -0.085733 4 C 0.000336 5 H 0.184269 6 H 0.184255 7 C -0.257369 8 H 0.138270 9 H 0.143537 10 C -0.257375 11 H 0.138275 12 H 0.143538 13 H 0.130579 14 H 0.130575 15 C -0.203869 16 H 0.141837 17 C -0.203816 18 H 0.141832 19 C 0.207229 20 H 0.127831 21 H 0.124500 22 O -0.421634 23 O -0.421602 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.184631 2 C 0.044750 3 C 0.044846 4 C 0.184590 7 C 0.024438 10 C 0.024438 15 C -0.062032 17 C -0.061984 19 C 0.459559 22 O -0.421634 23 O -0.421602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1884 Y= -0.0001 Z= 0.2614 Tot= 0.3222 N-N= 3.831361078253D+02 E-N=-6.899446587918D+02 KE=-3.755495767862D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C9H12O2|ALS15|06-Feb-2018 |0||# opt=(modredundant,noeigen) freq pm6 geom=connectivity integral=g rid=ultrafine||Title Card Required||0,1|C,0.6215781391,-0.6939202147,- 0.9829709801|C,-1.1455517168,-1.3668579684,0.1414874989|C,-1.156071133 1,1.3593087666,0.123859337|C,0.6161178272,0.6854190365,-0.9920344554|H ,0.294553194,-1.4471954661,-1.6717670715|H,0.2834361734,1.4269823911,- 1.6907084455|C,-0.707597507,-0.7637192107,1.45042754|H,-1.3997030939,- 1.1323109549,2.2371562276|H,0.2944248629,-1.1475830076,1.7296178522|C, -0.7137805766,0.7765128453,1.4405442955|H,-1.4091328474,1.1496053127,2 .2222694249|H,0.2850463726,1.1719344264,1.7150157568|H,-0.9883231222,2 .4322235337,0.0243161725|H,-0.969684167,-2.4396852178,0.05583948|C,-2. 0487643375,0.7020128666,-0.6823774777|H,-2.6246833888,1.2210473715,-1. 4419758905|C,-2.0433116163,-0.7268731717,-0.6731070264|H,-2.6153746579 ,-1.2600982489,-1.4257666458|C,2.3605066543,0.0114315589,0.3557098491| H,3.3926212005,0.0131929519,-0.0194518939|H,2.2467250936,0.0179461305, 1.4471014713|O,1.673977633,1.1700633748,-0.1912867987|O,1.6834511438,- 1.1596337257,-0.1764499003||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0 078476|RMSD=4.028e-009|RMSF=4.595e-003|Dipole=0.0744064,0.0008888,0.10 26381|PG=C01 [X(C9H12O2)]||@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 18:06:59 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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=2,8=2,9=2,10=2,18=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:\Computational Labs\Transition States - 3rd Year\Exercise2\exo_frozents_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6215781391,-0.6939202147,-0.9829709801 C,0,-1.1455517168,-1.3668579684,0.1414874989 C,0,-1.1560711331,1.3593087666,0.123859337 C,0,0.6161178272,0.6854190365,-0.9920344554 H,0,0.294553194,-1.4471954661,-1.6717670715 H,0,0.2834361734,1.4269823911,-1.6907084455 C,0,-0.707597507,-0.7637192107,1.45042754 H,0,-1.3997030939,-1.1323109549,2.2371562276 H,0,0.2944248629,-1.1475830076,1.7296178522 C,0,-0.7137805766,0.7765128453,1.4405442955 H,0,-1.4091328474,1.1496053127,2.2222694249 H,0,0.2850463726,1.1719344264,1.7150157568 H,0,-0.9883231222,2.4322235337,0.0243161725 H,0,-0.969684167,-2.4396852178,0.05583948 C,0,-2.0487643375,0.7020128666,-0.6823774777 H,0,-2.6246833888,1.2210473715,-1.4419758905 C,0,-2.0433116163,-0.7268731717,-0.6731070264 H,0,-2.6153746579,-1.2600982489,-1.4257666458 C,0,2.3605066543,0.0114315589,0.3557098491 H,0,3.3926212005,0.0131929519,-0.0194518939 H,0,2.2467250936,0.0179461305,1.4471014713 O,0,1.673977633,1.1700633748,-0.1912867987 O,0,1.6834511438,-1.1596337257,-0.1764499003 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 frozen, calculate D2E/DX2 analyt! ! R2 R(1,4) 1.3794 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0718 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.4124 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.5063 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.3708 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.2 frozen, calculate D2E/DX2 analyt! ! R9 R(3,10) 1.5063 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.3708 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0718 calculate D2E/DX2 analytically ! ! R13 R(4,22) 1.4125 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.1108 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.1088 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.5403 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.1108 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.1088 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0854 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4289 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0854 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.0982 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.0973 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.4536 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.4536 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.8214 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 82.4388 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 102.1909 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 134.2144 calculate D2E/DX2 analytically ! ! A5 A(4,1,23) 109.6604 calculate D2E/DX2 analytically ! ! A6 A(5,1,23) 111.3838 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 95.0561 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 97.5411 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 94.5609 calculate D2E/DX2 analytically ! ! A10 A(7,2,14) 114.5369 calculate D2E/DX2 analytically ! ! A11 A(7,2,17) 121.3232 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 121.2143 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 95.0676 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 97.5366 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 94.5533 calculate D2E/DX2 analytically ! ! A16 A(10,3,13) 114.5376 calculate D2E/DX2 analytically ! ! A17 A(10,3,15) 121.3208 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 121.2163 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 107.828 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 134.2174 calculate D2E/DX2 analytically ! ! A21 A(1,4,22) 109.6584 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 82.4537 calculate D2E/DX2 analytically ! ! A23 A(3,4,22) 102.1602 calculate D2E/DX2 analytically ! ! A24 A(6,4,22) 111.3841 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 107.5443 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 110.0565 calculate D2E/DX2 analytically ! ! A27 A(2,7,10) 113.1824 calculate D2E/DX2 analytically ! ! A28 A(8,7,9) 105.6567 calculate D2E/DX2 analytically ! ! A29 A(8,7,10) 109.5037 calculate D2E/DX2 analytically ! ! A30 A(9,7,10) 110.5756 calculate D2E/DX2 analytically ! ! A31 A(3,10,7) 113.1838 calculate D2E/DX2 analytically ! ! A32 A(3,10,11) 107.5422 calculate D2E/DX2 analytically ! ! A33 A(3,10,12) 110.0547 calculate D2E/DX2 analytically ! ! A34 A(7,10,11) 109.5041 calculate D2E/DX2 analytically ! ! A35 A(7,10,12) 110.5741 calculate D2E/DX2 analytically ! ! A36 A(11,10,12) 105.6605 calculate D2E/DX2 analytically ! ! A37 A(3,15,16) 121.8622 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 118.2423 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 118.9963 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 118.2427 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 121.863 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 118.996 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 115.9263 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 108.3034 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 108.2992 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 108.6971 calculate D2E/DX2 analytically ! ! A47 A(21,19,23) 108.6993 calculate D2E/DX2 analytically ! ! A48 A(22,19,23) 106.5229 calculate D2E/DX2 analytically ! ! A49 A(4,22,19) 107.071 calculate D2E/DX2 analytically ! ! A50 A(1,23,19) 107.0727 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -63.6768 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -179.2873 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 58.37 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 162.1966 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 46.5861 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -75.7567 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,7) 51.8548 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,14) -63.7557 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,17) 173.9015 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0106 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) -96.9078 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,22) 110.489 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) 96.899 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) -0.0193 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,22) -152.6226 calculate D2E/DX2 analytically ! ! D16 D(23,1,4,3) -110.5011 calculate D2E/DX2 analytically ! ! D17 D(23,1,4,6) 152.5805 calculate D2E/DX2 analytically ! ! D18 D(23,1,4,22) -0.0227 calculate D2E/DX2 analytically ! ! D19 D(2,1,23,19) -113.4237 calculate D2E/DX2 analytically ! ! D20 D(4,1,23,19) 0.761 calculate D2E/DX2 analytically ! ! D21 D(5,1,23,19) 160.0149 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,8) -170.7539 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,9) -56.1253 calculate D2E/DX2 analytically ! ! D24 D(1,2,7,10) 68.1618 calculate D2E/DX2 analytically ! ! D25 D(14,2,7,8) -70.08 calculate D2E/DX2 analytically ! ! D26 D(14,2,7,9) 44.5486 calculate D2E/DX2 analytically ! ! D27 D(14,2,7,10) 168.8357 calculate D2E/DX2 analytically ! ! D28 D(17,2,7,8) 90.7761 calculate D2E/DX2 analytically ! ! D29 D(17,2,7,9) -154.5953 calculate D2E/DX2 analytically ! ! D30 D(17,2,7,10) -30.3083 calculate D2E/DX2 analytically ! ! D31 D(1,2,17,15) -66.9556 calculate D2E/DX2 analytically ! ! D32 D(1,2,17,18) 102.0825 calculate D2E/DX2 analytically ! ! D33 D(7,2,17,15) 31.7897 calculate D2E/DX2 analytically ! ! D34 D(7,2,17,18) -159.1722 calculate D2E/DX2 analytically ! ! D35 D(14,2,17,15) -168.6258 calculate D2E/DX2 analytically ! ! D36 D(14,2,17,18) 0.4123 calculate D2E/DX2 analytically ! ! D37 D(10,3,4,1) 63.6529 calculate D2E/DX2 analytically ! ! D38 D(10,3,4,6) -162.2117 calculate D2E/DX2 analytically ! ! D39 D(10,3,4,22) -51.8649 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) 179.2656 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,6) -46.599 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,22) 63.7477 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,1) -58.3919 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,6) 75.7434 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,22) -173.9098 calculate D2E/DX2 analytically ! ! D46 D(4,3,10,7) -68.1316 calculate D2E/DX2 analytically ! ! D47 D(4,3,10,11) 170.7841 calculate D2E/DX2 analytically ! ! D48 D(4,3,10,12) 56.1532 calculate D2E/DX2 analytically ! ! D49 D(13,3,10,7) -168.8062 calculate D2E/DX2 analytically ! ! D50 D(13,3,10,11) 70.1096 calculate D2E/DX2 analytically ! ! D51 D(13,3,10,12) -44.5214 calculate D2E/DX2 analytically ! ! D52 D(15,3,10,7) 30.3362 calculate D2E/DX2 analytically ! ! D53 D(15,3,10,11) -90.748 calculate D2E/DX2 analytically ! ! D54 D(15,3,10,12) 154.621 calculate D2E/DX2 analytically ! ! D55 D(4,3,15,16) -102.0692 calculate D2E/DX2 analytically ! ! D56 D(4,3,15,17) 66.9629 calculate D2E/DX2 analytically ! ! D57 D(10,3,15,16) 159.1771 calculate D2E/DX2 analytically ! ! D58 D(10,3,15,17) -31.7908 calculate D2E/DX2 analytically ! ! D59 D(13,3,15,16) -0.4087 calculate D2E/DX2 analytically ! ! D60 D(13,3,15,17) 168.6233 calculate D2E/DX2 analytically ! ! D61 D(1,4,22,19) -0.7251 calculate D2E/DX2 analytically ! ! D62 D(3,4,22,19) 113.4514 calculate D2E/DX2 analytically ! ! D63 D(6,4,22,19) -159.9824 calculate D2E/DX2 analytically ! ! D64 D(2,7,10,3) -0.0184 calculate D2E/DX2 analytically ! ! D65 D(2,7,10,11) 119.9511 calculate D2E/DX2 analytically ! ! D66 D(2,7,10,12) -124.0197 calculate D2E/DX2 analytically ! ! D67 D(8,7,10,3) -119.9894 calculate D2E/DX2 analytically ! ! D68 D(8,7,10,11) -0.0199 calculate D2E/DX2 analytically ! ! D69 D(8,7,10,12) 116.0094 calculate D2E/DX2 analytically ! ! D70 D(9,7,10,3) 123.9853 calculate D2E/DX2 analytically ! ! D71 D(9,7,10,11) -116.0452 calculate D2E/DX2 analytically ! ! D72 D(9,7,10,12) -0.016 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,2) -0.0058 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,18) -169.3652 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) 169.3477 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) -0.0117 calculate D2E/DX2 analytically ! ! D77 D(20,19,22,4) 117.4639 calculate D2E/DX2 analytically ! ! D78 D(21,19,22,4) -115.801 calculate D2E/DX2 analytically ! ! D79 D(23,19,22,4) 1.1632 calculate D2E/DX2 analytically ! ! D80 D(20,19,23,1) -117.48 calculate D2E/DX2 analytically ! ! D81 D(21,19,23,1) 115.7863 calculate D2E/DX2 analytically ! ! D82 D(22,19,23,1) -1.1765 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621578 -0.693920 -0.982971 2 6 0 -1.145552 -1.366858 0.141487 3 6 0 -1.156071 1.359309 0.123859 4 6 0 0.616118 0.685419 -0.992034 5 1 0 0.294553 -1.447195 -1.671767 6 1 0 0.283436 1.426982 -1.690708 7 6 0 -0.707598 -0.763719 1.450428 8 1 0 -1.399703 -1.132311 2.237156 9 1 0 0.294425 -1.147583 1.729618 10 6 0 -0.713781 0.776513 1.440544 11 1 0 -1.409133 1.149605 2.222269 12 1 0 0.285046 1.171934 1.715016 13 1 0 -0.988323 2.432224 0.024316 14 1 0 -0.969684 -2.439685 0.055839 15 6 0 -2.048764 0.702013 -0.682377 16 1 0 -2.624683 1.221047 -1.441976 17 6 0 -2.043312 -0.726873 -0.673107 18 1 0 -2.615375 -1.260098 -1.425767 19 6 0 2.360507 0.011432 0.355710 20 1 0 3.392621 0.013193 -0.019452 21 1 0 2.246725 0.017946 1.447101 22 8 0 1.673978 1.170063 -0.191287 23 8 0 1.683451 -1.159634 -0.176450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.932722 2.726244 0.000000 4 C 1.379380 2.932608 2.200000 0.000000 5 H 1.071825 2.316948 3.633875 2.261302 0.000000 6 H 2.261296 3.633799 2.317200 1.071792 2.874262 7 C 2.773627 1.506288 2.543258 3.133344 3.349559 8 H 3.827138 2.124013 3.276210 4.218453 4.271924 9 H 2.769653 2.154941 3.311632 3.297086 3.414555 10 C 3.133494 2.543229 1.506297 2.773872 3.955768 11 H 4.218523 3.275930 2.123992 3.827383 4.980908 12 H 3.297544 3.311807 2.154926 2.770276 4.281382 13 H 3.657757 3.804139 1.090502 2.580412 4.424066 14 H 2.580492 1.090515 3.804172 3.657743 2.359652 15 C 3.028154 2.403076 1.370750 2.682864 3.330034 16 H 3.796841 3.375269 2.151227 3.315439 3.961599 17 C 2.683047 1.370809 2.403020 3.028011 2.642309 18 H 3.315794 2.151293 3.375233 3.796802 2.926295 19 C 2.305094 3.773330 3.773175 2.305117 3.241361 20 H 3.017790 4.746099 4.745858 3.017743 3.802750 21 H 3.008838 3.889711 3.889633 3.008951 3.960424 22 O 2.282267 3.807421 2.853823 1.412496 3.308274 23 O 1.412423 2.854345 3.807643 2.282235 2.060996 6 7 8 9 10 6 H 0.000000 7 C 3.955762 0.000000 8 H 4.981070 1.110771 0.000000 9 H 4.281021 1.108759 1.768586 0.000000 10 C 3.349969 1.540276 2.179149 2.191389 0.000000 11 H 4.272367 2.179152 2.281984 2.902049 1.110769 12 H 3.415261 2.191370 2.901820 2.319582 1.108760 13 H 2.359913 3.510933 4.215661 4.167555 2.196009 14 H 4.424009 2.196003 2.579203 2.463541 3.510958 15 C 2.642247 2.914782 3.508518 3.837872 2.508890 16 H 2.925993 3.997564 4.535955 4.918395 3.486844 17 C 3.329919 2.508962 3.008030 3.378623 2.914677 18 H 3.961528 3.486904 3.861501 4.293721 3.997447 19 C 3.241270 3.348511 4.357426 2.738546 3.348650 20 H 3.802490 4.424470 5.419486 3.742388 4.424566 21 H 3.960522 3.055983 3.904320 2.291233 3.056151 22 O 2.061038 3.479460 4.543762 3.311272 2.918757 23 O 3.308112 2.919005 3.915620 2.358524 3.479950 11 12 13 14 15 11 H 0.000000 12 H 1.768629 0.000000 13 H 2.579378 2.463385 0.000000 14 H 4.215393 4.167854 4.872046 0.000000 15 C 3.007730 3.378608 2.148856 3.402888 0.000000 16 H 3.861264 4.293662 2.508911 4.287591 1.085389 17 C 3.508071 3.837949 3.402836 2.148898 1.428927 18 H 4.535401 4.918510 4.287572 2.508960 2.173374 19 C 4.357713 2.738981 4.145445 4.145849 4.582161 20 H 5.419741 3.742737 5.004628 5.005196 5.524728 21 H 3.904720 2.291648 4.280022 4.280286 4.842918 22 O 3.915513 2.358627 2.954214 4.481105 3.784052 23 O 4.544284 3.312007 4.481085 2.954931 4.201324 16 17 18 19 20 16 H 0.000000 17 C 2.173372 0.000000 18 H 2.481216 1.085395 0.000000 19 C 5.435712 4.582267 5.435977 0.000000 20 H 6.300035 5.524883 6.300397 1.098185 0.000000 21 H 5.790064 4.842980 5.790232 1.097326 1.861150 22 O 4.477199 4.201043 5.082142 1.453601 2.078849 23 O 5.082246 3.784536 4.477811 1.453613 2.078806 21 22 23 21 H 0.000000 22 O 2.083202 0.000000 23 O 2.083240 2.329764 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 0.641884 -0.689897 -1.001768 2 6 0 -1.131003 -1.363141 0.113407 3 6 0 -1.130992 1.363103 0.113113 4 6 0 0.641752 0.689483 -1.002061 5 1 0 0.313921 -1.437509 -1.696265 6 1 0 0.313907 1.436753 -1.696931 7 6 0 -0.694449 -0.770033 1.427389 8 1 0 -1.390196 -1.140943 2.209804 9 1 0 0.305294 -1.159531 1.706946 10 6 0 -0.694683 0.770244 1.427298 11 1 0 -1.390811 1.141041 2.209425 12 1 0 0.304874 1.160051 1.707091 13 1 0 -0.958839 2.435973 0.020878 14 1 0 -0.959019 -2.436073 0.021423 15 6 0 -2.023915 0.714400 -0.699801 16 1 0 -2.595677 1.240474 -1.457695 17 6 0 -2.023981 -0.714527 -0.699616 18 1 0 -2.595952 -1.240742 -1.457263 19 6 0 2.379706 0.000207 0.346264 20 1 0 3.412880 0.000368 -0.025975 21 1 0 2.262854 0.000222 1.437351 22 8 0 1.699191 1.164937 -0.195271 23 8 0 1.699666 -1.164827 -0.195246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9005571 1.0917395 1.0149509 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1361078253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.784763541935E-02 A.U. after 2 cycles NFock= 1 Conv=0.41D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.46D-01 Max=3.99D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.08D-02 Max=2.84D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.57D-03 Max=5.44D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=7.38D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.38D-04 Max=1.69D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.15D-05 Max=4.41D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=5.74D-06 Max=6.60D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=7.35D-07 Max=6.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 44 RMS=9.10D-08 Max=1.02D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=1.89D-08 Max=2.17D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.79D-09 Max=4.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 79.19 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17262 -1.08437 -1.06300 -0.97339 -0.94829 Alpha occ. eigenvalues -- -0.94732 -0.87421 -0.80671 -0.78753 -0.76309 Alpha occ. eigenvalues -- -0.65839 -0.64664 -0.62575 -0.59778 -0.57425 Alpha occ. eigenvalues -- -0.57102 -0.55776 -0.52675 -0.50681 -0.50196 Alpha occ. eigenvalues -- -0.48984 -0.48872 -0.47545 -0.46293 -0.43244 Alpha occ. eigenvalues -- -0.42549 -0.42228 -0.39436 -0.31123 -0.30375 Alpha virt. eigenvalues -- 0.01587 0.01744 0.05808 0.07791 0.08451 Alpha virt. eigenvalues -- 0.10753 0.15037 0.15313 0.15870 0.16916 Alpha virt. eigenvalues -- 0.17711 0.17763 0.18338 0.18445 0.19846 Alpha virt. eigenvalues -- 0.20438 0.20838 0.20865 0.21618 0.21745 Alpha virt. eigenvalues -- 0.22332 0.23067 0.23403 0.23762 0.23978 Alpha virt. eigenvalues -- 0.24098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.999638 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.085825 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.085733 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.999664 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.815731 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.815745 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.257369 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861730 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856463 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.257375 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861725 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856462 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.869421 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.869425 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.203869 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.858163 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.203816 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858168 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.792771 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.872169 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.875500 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.421634 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.421602 Mulliken charges: 1 1 C 0.000362 2 C -0.085825 3 C -0.085733 4 C 0.000336 5 H 0.184269 6 H 0.184255 7 C -0.257369 8 H 0.138270 9 H 0.143537 10 C -0.257375 11 H 0.138275 12 H 0.143538 13 H 0.130579 14 H 0.130575 15 C -0.203869 16 H 0.141837 17 C -0.203816 18 H 0.141832 19 C 0.207229 20 H 0.127831 21 H 0.124500 22 O -0.421634 23 O -0.421602 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.184631 2 C 0.044750 3 C 0.044846 4 C 0.184590 7 C 0.024438 10 C 0.024438 15 C -0.062032 17 C -0.061984 19 C 0.459559 22 O -0.421634 23 O -0.421602 APT charges: 1 1 C 0.137711 2 C -0.028353 3 C -0.028226 4 C 0.137589 5 H 0.168111 6 H 0.168093 7 C -0.265761 8 H 0.131812 9 H 0.134610 10 C -0.265764 11 H 0.131811 12 H 0.134612 13 H 0.130726 14 H 0.130723 15 C -0.261454 16 H 0.167454 17 C -0.261280 18 H 0.167448 19 C 0.393808 20 H 0.099679 21 H 0.071685 22 O -0.597531 23 O -0.597616 Sum of APT charges = -0.00012 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.305822 2 C 0.102370 3 C 0.102499 4 C 0.305681 7 C 0.000660 10 C 0.000659 15 C -0.094001 17 C -0.093832 19 C 0.565171 22 O -0.597531 23 O -0.597616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1884 Y= -0.0001 Z= 0.2614 Tot= 0.3222 N-N= 3.831361078253D+02 E-N=-6.899446587950D+02 KE=-3.755495767835D+01 Exact polarizability: 90.025 -0.001 86.658 14.316 -0.003 60.902 Approx polarizability: 70.301 -0.002 82.609 16.747 -0.005 46.084 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 --- -578.3309 -57.7419 -50.5957 -22.1670 0.0152 0.0168 Low frequencies --- 0.0229 71.4418 162.7720 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.6076695 6.0291710 13.7082772 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 -- -578.3308 69.8891 162.4249 Red. masses -- 6.9378 4.2821 2.7610 Frc consts -- 1.3672 0.0123 0.0429 IR Inten -- 2.7956 0.0391 7.2217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 -0.09 0.21 -0.03 0.09 -0.09 0.00 0.00 -0.11 2 6 0.32 0.09 -0.15 0.13 0.03 0.06 0.06 0.00 0.01 3 6 0.32 -0.09 -0.15 -0.13 0.03 -0.06 0.06 0.00 0.01 4 6 -0.27 0.09 0.21 0.03 0.09 0.09 0.00 0.00 -0.11 5 1 0.23 0.09 -0.24 -0.08 0.21 -0.19 0.01 0.00 -0.11 6 1 0.23 -0.09 -0.24 0.08 0.21 0.19 0.01 0.00 -0.11 7 6 0.01 0.00 0.01 0.07 0.14 0.04 0.09 0.00 0.00 8 1 -0.09 -0.02 -0.11 0.09 0.12 0.05 0.09 0.01 0.01 9 1 -0.02 0.00 0.14 0.10 0.24 0.07 0.08 -0.02 0.00 10 6 0.01 0.00 0.01 -0.07 0.14 -0.04 0.09 0.00 0.00 11 1 -0.09 0.02 -0.11 -0.09 0.12 -0.05 0.09 -0.01 0.01 12 1 -0.02 0.00 0.13 -0.10 0.24 -0.07 0.08 0.02 0.00 13 1 0.15 -0.06 -0.10 -0.23 0.04 -0.12 0.07 0.00 0.00 14 1 0.15 0.06 -0.10 0.23 0.04 0.12 0.07 0.00 0.00 15 6 -0.01 -0.08 -0.03 -0.06 -0.09 -0.04 0.04 0.00 0.04 16 1 -0.12 0.05 0.14 -0.09 -0.18 -0.08 0.02 0.00 0.05 17 6 -0.01 0.08 -0.03 0.06 -0.09 0.04 0.04 0.00 0.04 18 1 -0.12 -0.05 0.14 0.09 -0.18 0.08 0.02 0.00 0.05 19 6 -0.04 0.00 -0.02 0.00 -0.17 0.00 -0.24 0.00 0.20 20 1 -0.04 0.00 -0.02 0.00 -0.14 0.00 -0.11 0.00 0.58 21 1 -0.02 0.00 -0.01 0.00 -0.35 0.00 -0.64 0.00 0.16 22 8 -0.03 -0.01 -0.01 0.03 -0.07 0.19 -0.04 0.00 -0.05 23 8 -0.03 0.01 -0.01 -0.03 -0.07 -0.19 -0.04 0.00 -0.05 4 5 6 A A A Frequencies -- 181.2075 195.0282 213.5963 Red. masses -- 4.5451 3.8905 4.1478 Frc consts -- 0.0879 0.0872 0.1115 IR Inten -- 0.3608 0.1777 11.5301 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.15 0.04 0.07 -0.13 -0.01 0.03 0.00 -0.02 2 6 0.23 0.11 -0.15 -0.08 0.04 0.03 0.00 0.00 -0.08 3 6 -0.23 0.11 0.15 0.08 0.04 -0.03 0.00 0.00 -0.08 4 6 -0.01 -0.15 -0.04 -0.07 -0.13 0.01 0.03 0.00 -0.02 5 1 0.22 -0.16 -0.07 0.04 -0.19 0.07 0.07 -0.01 -0.03 6 1 -0.22 -0.16 0.07 -0.04 -0.19 -0.07 0.07 0.00 -0.03 7 6 0.02 0.06 -0.05 0.10 0.03 -0.03 0.19 0.00 -0.14 8 1 -0.10 0.00 -0.19 0.32 -0.10 0.10 0.31 0.00 -0.04 9 1 -0.02 0.08 0.09 0.21 0.14 -0.25 0.23 -0.01 -0.27 10 6 -0.02 0.06 0.05 -0.10 0.03 0.03 0.19 0.00 -0.14 11 1 0.10 0.00 0.19 -0.32 -0.10 -0.10 0.31 0.00 -0.04 12 1 0.02 0.08 -0.09 -0.21 0.14 0.25 0.23 0.01 -0.27 13 1 -0.30 0.12 0.18 0.18 0.02 -0.05 -0.03 0.01 -0.10 14 1 0.30 0.12 -0.18 -0.18 0.02 0.05 -0.03 -0.01 -0.10 15 6 -0.11 0.06 0.09 0.05 0.08 -0.04 -0.09 0.00 0.03 16 1 -0.20 0.06 0.15 0.13 0.09 -0.09 -0.20 0.00 0.11 17 6 0.11 0.06 -0.09 -0.05 0.08 0.04 -0.09 0.00 0.03 18 1 0.20 0.06 -0.15 -0.13 0.09 0.09 -0.20 0.00 0.11 19 6 0.00 -0.02 0.00 0.00 0.04 0.00 0.01 0.00 0.00 20 1 0.00 0.02 0.00 0.00 0.24 0.00 -0.08 0.00 -0.26 21 1 0.00 0.05 0.00 0.00 -0.08 0.00 0.30 0.00 0.03 22 8 -0.06 -0.07 -0.07 -0.20 -0.03 0.12 -0.13 0.00 0.18 23 8 0.06 -0.07 0.07 0.20 -0.03 -0.12 -0.13 0.00 0.18 7 8 9 A A A Frequencies -- 226.2617 233.3273 352.7704 Red. masses -- 2.2334 4.2971 2.8431 Frc consts -- 0.0674 0.1378 0.2085 IR Inten -- 0.0861 3.2819 2.4483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 -0.03 0.00 -0.12 0.12 0.00 -0.13 2 6 0.02 0.01 -0.02 0.07 -0.01 0.07 0.10 0.02 -0.06 3 6 -0.02 0.01 0.02 0.07 0.01 0.07 0.10 -0.02 -0.06 4 6 0.03 0.02 -0.01 -0.03 0.00 -0.12 0.12 0.00 -0.13 5 1 -0.02 0.03 -0.01 0.01 0.00 -0.13 0.12 0.00 -0.13 6 1 0.02 0.03 0.01 0.01 0.00 -0.13 0.12 0.00 -0.13 7 6 0.16 -0.01 -0.06 -0.02 0.00 0.10 -0.11 0.00 0.02 8 1 0.42 -0.23 0.07 -0.07 0.00 0.06 -0.30 0.01 -0.14 9 1 0.30 0.16 -0.28 -0.03 0.01 0.15 -0.18 0.00 0.23 10 6 -0.16 -0.01 0.06 -0.02 0.00 0.10 -0.11 0.00 0.02 11 1 -0.42 -0.23 -0.07 -0.06 0.01 0.06 -0.30 -0.01 -0.14 12 1 -0.30 0.16 0.28 -0.03 -0.02 0.15 -0.18 0.00 0.23 13 1 0.01 0.00 0.03 0.09 0.01 0.10 0.27 -0.06 -0.16 14 1 -0.01 0.00 -0.03 0.09 -0.01 0.10 0.27 0.06 -0.16 15 6 0.02 0.01 -0.02 0.21 0.00 -0.06 -0.09 0.00 0.13 16 1 0.07 0.00 -0.07 0.34 -0.01 -0.17 -0.19 -0.01 0.20 17 6 -0.02 0.01 0.02 0.21 0.00 -0.06 -0.09 0.00 0.13 18 1 -0.07 0.00 0.07 0.34 0.01 -0.17 -0.19 0.01 0.20 19 6 0.00 -0.02 0.00 -0.04 0.00 -0.14 0.03 0.00 -0.02 20 1 0.00 -0.13 0.00 -0.14 0.00 -0.44 0.00 0.00 -0.09 21 1 0.00 0.06 0.00 0.28 0.00 -0.11 0.10 0.00 -0.01 22 8 0.09 -0.01 -0.08 -0.19 0.01 0.07 -0.01 0.00 0.03 23 8 -0.10 -0.01 0.09 -0.19 -0.01 0.07 -0.01 0.00 0.03 10 11 12 A A A Frequencies -- 460.7696 517.0799 558.8409 Red. masses -- 2.1985 5.6788 5.5258 Frc consts -- 0.2750 0.8946 1.0168 IR Inten -- 0.7386 0.1369 0.0129 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 0.12 -0.01 -0.13 -0.27 0.01 0.28 2 6 -0.08 -0.02 0.07 -0.10 -0.06 -0.12 -0.04 -0.03 -0.05 3 6 0.08 -0.02 -0.07 0.10 -0.06 0.12 0.04 -0.03 0.05 4 6 -0.05 0.00 0.04 -0.12 -0.01 0.13 0.27 0.01 -0.28 5 1 -0.01 -0.02 0.01 0.12 0.01 -0.13 -0.26 -0.04 0.31 6 1 0.01 -0.02 -0.01 -0.12 0.01 0.13 0.26 -0.04 -0.30 7 6 0.01 0.01 0.03 -0.06 0.22 -0.20 -0.01 0.07 -0.08 8 1 0.16 0.01 0.16 -0.04 0.17 -0.19 0.08 0.02 -0.03 9 1 0.07 0.04 -0.12 -0.04 0.18 -0.28 0.03 0.08 -0.18 10 6 -0.01 0.01 -0.03 0.06 0.22 0.20 0.01 0.07 0.08 11 1 -0.16 0.01 -0.16 0.04 0.17 0.19 -0.08 0.02 0.03 12 1 -0.07 0.04 0.12 0.04 0.18 0.28 -0.03 0.08 0.18 13 1 0.08 -0.02 -0.09 -0.03 -0.04 -0.07 0.07 -0.05 -0.08 14 1 -0.08 -0.02 0.09 0.03 -0.04 0.07 -0.07 -0.05 0.08 15 6 -0.14 0.02 0.12 0.12 -0.17 0.14 0.01 -0.08 0.13 16 1 -0.45 0.07 0.39 0.23 -0.04 0.12 -0.09 0.00 0.25 17 6 0.14 0.02 -0.12 -0.12 -0.17 -0.14 -0.01 -0.08 -0.13 18 1 0.45 0.07 -0.39 -0.23 -0.04 -0.12 0.09 0.00 -0.25 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 20 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 21 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.01 -0.01 -0.01 0.02 -0.01 -0.04 -0.04 0.03 0.09 23 8 -0.01 -0.01 0.01 -0.02 -0.01 0.04 0.04 0.03 -0.09 13 14 15 A A A Frequencies -- 564.8226 694.2715 772.1474 Red. masses -- 5.8621 6.7438 1.1516 Frc consts -- 1.1019 1.9152 0.4045 IR Inten -- 3.8829 1.0329 89.5244 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.07 0.14 -0.02 0.14 0.01 0.00 -0.01 2 6 -0.03 0.35 0.03 0.00 0.02 -0.01 -0.01 0.02 0.01 3 6 -0.03 -0.35 0.03 0.00 -0.02 0.00 -0.01 -0.02 0.01 4 6 0.06 0.00 -0.07 0.14 0.02 0.14 0.01 0.00 -0.01 5 1 0.10 -0.01 -0.08 -0.16 0.33 -0.11 -0.04 -0.04 0.05 6 1 0.10 0.01 -0.08 -0.16 -0.33 -0.11 -0.04 0.04 0.05 7 6 0.06 0.04 0.18 0.02 0.00 0.00 0.06 0.01 -0.01 8 1 0.17 -0.12 0.20 -0.02 0.03 -0.02 -0.27 0.21 -0.18 9 1 0.09 -0.05 -0.03 -0.02 -0.04 0.04 -0.12 -0.20 0.29 10 6 0.06 -0.04 0.18 0.02 0.00 0.00 0.06 -0.01 -0.01 11 1 0.17 0.12 0.20 -0.02 -0.03 -0.02 -0.27 -0.21 -0.18 12 1 0.09 0.05 -0.03 -0.02 0.04 0.04 -0.13 0.20 0.29 13 1 0.03 -0.34 0.03 0.04 -0.03 -0.04 -0.28 0.05 0.18 14 1 0.03 0.34 0.03 0.04 0.03 -0.04 -0.28 -0.05 0.18 15 6 -0.14 -0.03 -0.16 -0.01 0.00 -0.01 0.02 0.00 -0.04 16 1 0.01 0.19 -0.12 0.01 0.01 -0.02 -0.22 0.05 0.19 17 6 -0.14 0.03 -0.16 -0.01 0.00 -0.01 0.02 0.00 -0.04 18 1 0.01 -0.19 -0.12 0.01 -0.01 -0.02 -0.22 -0.05 0.19 19 6 0.02 0.00 0.01 -0.22 0.00 -0.17 0.00 0.00 0.00 20 1 0.02 0.00 0.01 -0.25 0.00 -0.21 0.00 0.00 -0.02 21 1 0.02 0.00 0.01 -0.33 0.00 -0.20 0.01 0.00 0.00 22 8 0.01 -0.01 0.01 0.00 0.36 -0.01 0.00 0.00 0.00 23 8 0.01 0.01 0.01 0.00 -0.36 -0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 778.9144 795.8746 823.2169 Red. masses -- 6.2094 1.1766 2.3094 Frc consts -- 2.2196 0.4391 0.9221 IR Inten -- 5.6395 6.0629 6.9156 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.27 0.16 -0.01 0.02 0.02 -0.06 -0.06 -0.03 2 6 -0.03 0.05 0.02 -0.01 0.02 0.00 -0.04 0.12 0.02 3 6 0.03 0.05 -0.02 -0.01 -0.02 0.00 0.04 0.12 -0.02 4 6 -0.15 0.27 -0.16 -0.01 -0.02 0.02 0.06 -0.06 0.03 5 1 0.14 0.27 0.17 -0.19 -0.05 0.18 0.16 0.06 -0.26 6 1 -0.14 0.27 -0.17 -0.19 0.05 0.18 -0.16 0.06 0.26 7 6 -0.01 -0.02 0.03 0.06 -0.01 -0.02 -0.03 -0.04 0.10 8 1 0.09 -0.04 0.10 -0.17 0.17 -0.12 0.17 -0.06 0.24 9 1 0.02 -0.03 -0.07 -0.08 -0.16 0.17 0.04 -0.05 -0.11 10 6 0.01 -0.02 -0.03 0.06 0.01 -0.02 0.03 -0.04 -0.10 11 1 -0.09 -0.04 -0.10 -0.17 -0.17 -0.12 -0.17 -0.06 -0.24 12 1 -0.02 -0.03 0.06 -0.08 0.16 0.17 -0.04 -0.05 0.11 13 1 -0.28 0.12 0.17 0.27 -0.08 -0.18 -0.37 0.20 0.18 14 1 0.28 0.12 -0.17 0.27 0.08 -0.18 0.37 0.20 -0.18 15 6 0.05 -0.04 0.02 -0.04 0.02 0.03 0.11 -0.07 0.06 16 1 -0.01 -0.02 0.06 0.32 -0.04 -0.28 -0.03 -0.05 0.17 17 6 -0.05 -0.04 -0.02 -0.04 -0.02 0.03 -0.11 -0.07 -0.06 18 1 0.01 -0.02 -0.07 0.32 0.04 -0.28 0.03 -0.05 -0.17 19 6 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.04 0.00 20 1 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 21 1 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 -0.16 -0.16 -0.11 -0.01 -0.01 0.00 0.01 0.02 0.01 23 8 0.16 -0.16 0.11 -0.01 0.01 0.00 -0.01 0.02 -0.01 19 20 21 A A A Frequencies -- 860.7726 880.2849 921.3976 Red. masses -- 1.2414 1.1217 1.8331 Frc consts -- 0.5419 0.5121 0.9169 IR Inten -- 23.4811 31.7446 4.1738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.02 0.01 0.02 0.01 0.01 0.01 0.00 2 6 -0.01 -0.05 0.00 0.03 0.02 -0.01 0.01 0.10 0.00 3 6 0.01 -0.05 -0.01 0.03 -0.02 -0.01 -0.01 0.10 0.00 4 6 0.06 0.00 -0.02 0.01 -0.02 0.01 -0.01 0.01 0.00 5 1 0.42 0.24 -0.46 -0.38 -0.17 0.39 0.06 -0.01 -0.01 6 1 -0.42 0.24 0.46 -0.38 0.16 0.39 -0.06 -0.01 0.01 7 6 -0.01 0.02 0.00 -0.02 0.01 0.00 0.06 -0.04 0.05 8 1 0.01 0.05 0.02 0.06 -0.11 0.00 -0.07 -0.05 -0.07 9 1 0.00 0.03 -0.02 0.04 0.10 -0.05 -0.01 -0.07 0.20 10 6 0.01 0.02 0.00 -0.02 -0.01 0.00 -0.06 -0.04 -0.05 11 1 -0.01 0.05 -0.02 0.06 0.11 0.00 0.07 -0.05 0.07 12 1 0.00 0.02 0.02 0.04 -0.10 -0.05 0.01 -0.07 -0.20 13 1 0.16 -0.07 -0.07 0.20 -0.05 -0.05 0.43 -0.02 -0.31 14 1 -0.16 -0.07 0.07 0.20 0.05 -0.05 -0.43 -0.02 0.31 15 6 -0.02 0.02 -0.01 0.04 0.01 -0.03 -0.01 -0.05 0.13 16 1 0.02 0.03 -0.04 -0.23 0.05 0.21 0.29 -0.09 -0.15 17 6 0.02 0.02 0.01 0.04 -0.01 -0.03 0.01 -0.05 -0.13 18 1 -0.02 0.03 0.04 -0.23 -0.05 0.21 -0.29 -0.09 0.15 19 6 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.03 0.00 20 1 0.00 0.08 0.00 -0.02 0.00 -0.01 0.00 -0.02 0.00 21 1 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 22 8 -0.03 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 23 8 0.03 -0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 949.1852 957.4616 979.9849 Red. masses -- 1.4385 1.4721 2.1914 Frc consts -- 0.7636 0.7951 1.2400 IR Inten -- 0.7284 1.3629 43.4064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.00 0.01 -0.01 -0.03 0.01 -0.03 2 6 -0.06 -0.06 0.02 0.01 0.04 0.00 0.00 0.01 0.00 3 6 -0.06 0.06 0.02 -0.01 0.04 0.00 0.00 0.01 0.00 4 6 -0.01 -0.01 0.02 0.00 0.01 0.01 0.03 0.01 0.03 5 1 0.12 0.15 -0.20 0.02 0.03 -0.04 -0.45 0.31 -0.13 6 1 0.12 -0.15 -0.20 -0.02 0.03 0.04 0.45 0.31 0.13 7 6 0.03 -0.05 0.05 0.06 -0.01 -0.03 0.01 0.00 -0.01 8 1 -0.01 0.09 0.08 -0.13 -0.03 -0.17 -0.03 -0.01 -0.04 9 1 -0.02 -0.16 0.05 -0.02 -0.04 0.16 0.00 -0.02 0.02 10 6 0.03 0.05 0.05 -0.06 -0.01 0.03 -0.01 0.00 0.01 11 1 -0.01 -0.09 0.08 0.13 -0.03 0.17 0.03 -0.01 0.04 12 1 -0.02 0.16 0.05 0.02 -0.04 -0.16 0.00 -0.02 -0.02 13 1 0.40 -0.06 -0.31 0.24 -0.02 -0.13 0.01 0.00 -0.03 14 1 0.40 0.05 -0.31 -0.24 -0.02 0.13 -0.01 0.00 0.03 15 6 0.02 0.01 -0.06 0.10 -0.03 -0.07 -0.01 0.00 0.02 16 1 -0.28 0.02 0.17 -0.44 0.01 0.37 0.04 -0.02 -0.04 17 6 0.02 -0.01 -0.06 -0.10 -0.03 0.07 0.01 0.00 -0.02 18 1 -0.28 -0.02 0.17 0.44 0.01 -0.37 -0.04 -0.02 0.04 19 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.23 0.00 20 1 0.02 0.00 0.02 0.00 0.02 0.00 0.00 0.49 0.00 21 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.16 0.00 22 8 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.13 -0.01 23 8 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.13 0.01 25 26 27 A A A Frequencies -- 987.3082 998.4027 1013.7141 Red. masses -- 1.4939 2.4591 1.6920 Frc consts -- 0.8580 1.4442 1.0244 IR Inten -- 1.9728 9.7839 2.1842 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 -0.01 0.01 2 6 0.00 -0.01 0.00 -0.02 0.07 0.10 -0.07 -0.07 0.01 3 6 0.00 0.01 0.00 -0.02 -0.07 0.10 0.07 -0.07 -0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 -0.01 -0.01 5 1 0.00 0.00 0.00 0.07 0.20 -0.22 0.02 0.02 -0.03 6 1 0.00 0.00 0.00 0.07 -0.20 -0.22 -0.02 0.02 0.03 7 6 0.00 -0.01 0.01 -0.04 0.16 -0.14 0.13 0.01 0.04 8 1 0.01 -0.01 0.01 -0.04 0.26 -0.04 -0.16 0.13 -0.13 9 1 0.00 -0.01 0.00 -0.03 0.12 -0.09 0.02 0.13 0.44 10 6 0.00 0.01 0.01 -0.04 -0.16 -0.14 -0.13 0.01 -0.04 11 1 0.01 0.01 0.01 -0.04 -0.26 -0.04 0.16 0.13 0.13 12 1 0.00 0.01 0.00 -0.03 -0.12 -0.09 -0.02 0.13 -0.44 13 1 -0.01 0.00 -0.02 0.36 -0.12 0.23 -0.25 0.02 0.25 14 1 -0.01 0.00 -0.02 0.36 0.12 0.23 0.25 0.02 -0.25 15 6 0.00 0.00 0.00 0.04 0.02 0.01 0.02 0.02 0.05 16 1 0.00 -0.01 0.00 -0.01 0.14 0.15 0.13 0.21 0.09 17 6 0.00 0.00 0.00 0.04 -0.02 0.01 -0.02 0.02 -0.05 18 1 0.00 0.01 0.00 -0.01 -0.14 0.15 -0.13 0.21 -0.09 19 6 -0.12 0.00 0.15 0.02 0.00 0.03 0.00 0.00 0.00 20 1 -0.33 0.00 -0.61 0.00 0.00 -0.02 0.00 0.00 0.00 21 1 0.67 0.00 0.17 0.08 0.00 0.03 0.00 -0.01 0.00 22 8 0.03 0.00 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 23 8 0.03 0.00 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1026.9964 1046.8412 1052.3058 Red. masses -- 1.0529 1.8506 2.3501 Frc consts -- 0.6543 1.1949 1.5333 IR Inten -- 0.1625 38.2168 7.1185 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.03 -0.01 0.07 0.01 0.05 2 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.07 -0.07 -0.11 3 6 0.00 0.00 0.00 0.02 0.00 -0.02 -0.07 -0.07 0.11 4 6 0.00 0.00 0.02 0.00 -0.03 -0.01 -0.07 0.01 -0.05 5 1 -0.05 0.04 -0.04 -0.44 0.40 -0.19 0.04 0.01 0.04 6 1 0.04 0.04 0.04 -0.44 -0.40 -0.19 -0.04 0.01 -0.04 7 6 0.00 0.00 0.00 0.00 -0.02 0.02 -0.04 0.02 0.13 8 1 -0.01 0.00 -0.01 -0.01 -0.11 -0.05 0.19 0.12 0.32 9 1 0.00 -0.01 0.00 0.02 0.04 0.03 0.08 0.25 0.03 10 6 0.00 0.00 0.00 0.00 0.02 0.02 0.04 0.02 -0.13 11 1 0.01 0.00 0.01 -0.01 0.11 -0.05 -0.19 0.12 -0.32 12 1 0.00 -0.01 0.00 0.02 -0.04 0.03 -0.08 0.25 -0.03 13 1 0.00 0.00 0.00 -0.11 0.03 0.02 0.25 -0.12 -0.06 14 1 0.00 0.00 0.00 -0.11 -0.03 0.02 -0.24 -0.12 0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 16 1 0.00 -0.01 -0.01 0.02 -0.01 -0.03 0.06 0.29 0.21 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 18 1 0.00 -0.01 0.01 0.02 0.01 -0.03 -0.06 0.29 -0.21 19 6 0.00 0.02 0.00 0.18 0.00 0.15 0.00 0.08 0.00 20 1 0.00 -0.64 0.00 0.14 0.00 0.13 0.00 -0.12 0.00 21 1 0.00 0.76 0.00 0.17 0.00 0.12 0.00 -0.01 0.00 22 8 -0.02 -0.01 0.02 -0.06 0.05 -0.04 0.04 -0.03 0.04 23 8 0.02 -0.01 -0.02 -0.06 -0.05 -0.04 -0.04 -0.03 -0.04 31 32 33 A A A Frequencies -- 1058.6964 1092.3103 1104.9824 Red. masses -- 3.7561 3.3150 1.8004 Frc consts -- 2.4804 2.3304 1.2952 IR Inten -- 13.6685 28.3290 1.3065 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.03 0.18 -0.16 -0.03 -0.14 -0.04 0.00 -0.03 2 6 -0.04 0.05 0.06 0.00 0.00 0.02 0.00 -0.08 -0.02 3 6 0.04 0.05 -0.06 0.00 0.00 0.02 0.00 0.08 -0.02 4 6 -0.15 -0.03 -0.18 -0.16 0.03 -0.14 -0.04 0.00 -0.03 5 1 0.43 0.05 -0.10 0.10 -0.40 0.13 0.09 -0.08 0.00 6 1 -0.42 0.05 0.10 0.10 0.40 0.13 0.09 0.08 0.00 7 6 0.02 -0.01 -0.07 -0.02 -0.01 -0.01 0.05 0.06 0.04 8 1 -0.09 -0.07 -0.16 0.02 0.28 0.16 -0.02 -0.21 -0.13 9 1 -0.05 -0.14 -0.01 -0.05 -0.20 -0.16 0.07 0.30 0.28 10 6 -0.02 -0.01 0.07 -0.02 0.01 -0.01 0.05 -0.06 0.04 11 1 0.09 -0.07 0.17 0.02 -0.28 0.16 -0.02 0.21 -0.13 12 1 0.05 -0.14 0.01 -0.05 0.20 -0.16 0.07 -0.30 0.28 13 1 -0.11 0.07 0.05 0.05 -0.02 -0.08 0.25 0.07 0.35 14 1 0.11 0.07 -0.05 0.05 0.02 -0.08 0.25 -0.07 0.35 15 6 -0.02 -0.01 -0.01 0.02 -0.03 0.00 -0.07 0.09 -0.05 16 1 -0.06 -0.17 -0.09 -0.01 -0.02 0.03 -0.02 0.05 -0.11 17 6 0.02 -0.01 0.01 0.02 0.03 0.00 -0.07 -0.09 -0.05 18 1 0.06 -0.17 0.09 -0.01 0.02 0.03 -0.02 -0.05 -0.11 19 6 0.00 0.18 0.00 0.12 0.00 0.09 0.01 0.00 0.01 20 1 0.00 -0.31 0.00 0.12 0.00 0.16 0.02 0.00 0.03 21 1 0.00 -0.21 0.00 0.18 0.00 0.08 0.04 0.00 0.01 22 8 0.12 -0.04 0.11 0.06 0.17 0.04 0.02 0.03 0.01 23 8 -0.12 -0.04 -0.11 0.06 -0.17 0.04 0.02 -0.03 0.01 34 35 36 A A A Frequencies -- 1142.6897 1143.9923 1168.6442 Red. masses -- 1.3392 1.1103 2.3199 Frc consts -- 1.0303 0.8561 1.8668 IR Inten -- 7.3295 1.1463 133.3376 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.00 0.00 0.07 -0.01 0.07 2 6 0.05 -0.04 -0.05 0.02 0.00 -0.02 -0.01 0.01 -0.01 3 6 0.05 0.04 -0.05 -0.02 0.00 0.02 -0.01 -0.01 -0.01 4 6 0.03 0.00 0.01 0.00 0.00 0.00 0.07 0.01 0.07 5 1 -0.10 0.04 0.03 0.00 -0.02 0.02 0.47 -0.36 0.23 6 1 -0.10 -0.04 0.03 0.00 -0.02 -0.02 0.47 0.36 0.23 7 6 -0.02 0.03 0.04 0.06 0.00 -0.01 0.01 0.03 0.01 8 1 0.11 0.36 0.30 0.02 0.50 0.19 0.00 -0.02 -0.02 9 1 -0.07 -0.29 -0.20 -0.07 -0.41 -0.14 0.00 0.02 0.01 10 6 -0.02 -0.03 0.04 -0.06 0.00 0.01 0.01 -0.03 0.01 11 1 0.11 -0.36 0.30 -0.02 0.51 -0.20 0.00 0.02 -0.02 12 1 -0.07 0.29 -0.19 0.07 -0.41 0.14 0.00 -0.02 0.01 13 1 0.08 0.06 0.31 0.04 -0.01 0.07 0.02 -0.02 0.01 14 1 0.08 -0.06 0.31 -0.05 -0.01 -0.07 0.02 0.02 0.01 15 6 -0.04 0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.01 16 1 -0.04 -0.06 -0.08 -0.01 -0.02 -0.01 -0.08 -0.19 -0.05 17 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 18 1 -0.04 0.06 -0.08 0.01 -0.02 0.01 -0.08 0.19 -0.05 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.09 20 1 -0.01 0.00 -0.03 0.00 0.01 0.00 0.03 0.00 -0.06 21 1 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.04 0.00 0.04 22 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.12 0.04 -0.10 23 8 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.12 -0.04 -0.10 37 38 39 A A A Frequencies -- 1172.6592 1191.2108 1195.5552 Red. masses -- 1.2319 1.3186 1.0274 Frc consts -- 0.9981 1.1024 0.8652 IR Inten -- 17.9696 1.2046 0.0217 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.05 0.06 -0.04 0.00 0.01 0.00 2 6 0.02 -0.02 0.02 -0.01 0.00 0.00 0.01 -0.01 0.01 3 6 0.02 0.02 0.02 0.01 0.00 0.00 -0.01 -0.01 -0.01 4 6 0.01 0.00 0.01 0.05 0.06 0.04 0.00 0.01 0.00 5 1 0.07 -0.06 0.04 0.37 -0.39 0.22 0.04 -0.03 0.01 6 1 0.07 0.06 0.04 -0.37 -0.39 -0.22 -0.04 -0.03 -0.01 7 6 -0.01 -0.06 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 8 1 0.01 0.01 0.03 -0.02 0.00 -0.01 0.00 -0.06 -0.03 9 1 0.00 -0.04 -0.03 0.01 0.04 0.00 -0.04 -0.17 -0.06 10 6 -0.01 0.06 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 11 1 0.01 -0.01 0.03 0.02 0.00 0.01 0.00 -0.06 0.03 12 1 0.00 0.04 -0.03 -0.01 0.04 0.00 0.04 -0.18 0.06 13 1 -0.03 0.03 0.00 0.02 0.00 0.05 -0.30 0.00 -0.48 14 1 -0.03 -0.03 0.00 -0.02 0.00 -0.05 0.30 0.00 0.48 15 6 -0.03 0.04 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 16 1 0.24 0.62 0.19 -0.02 -0.03 -0.01 0.13 0.32 0.11 17 6 -0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 18 1 0.24 -0.62 0.19 0.02 -0.03 0.01 -0.13 0.32 -0.11 19 6 0.02 0.00 0.02 0.00 0.03 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.38 0.00 0.00 0.02 0.00 21 1 -0.01 0.00 0.01 0.00 0.38 0.00 0.00 0.02 0.00 22 8 -0.02 0.01 -0.02 0.03 -0.05 0.03 0.00 0.00 0.00 23 8 -0.02 -0.01 -0.02 -0.03 -0.05 -0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1206.9262 1271.9154 1283.0533 Red. masses -- 1.0631 1.1155 1.1465 Frc consts -- 0.9124 1.0633 1.1120 IR Inten -- 8.2825 16.5139 8.5067 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 0.01 2 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 5 1 -0.04 0.00 0.02 0.00 0.00 0.00 0.02 -0.01 0.02 6 1 -0.04 0.00 0.02 0.00 0.00 0.00 0.02 0.01 0.02 7 6 0.00 0.03 0.00 0.02 -0.03 0.06 0.01 -0.05 0.02 8 1 0.13 0.34 0.26 -0.38 0.17 -0.22 -0.24 0.20 -0.10 9 1 0.04 0.36 0.29 0.22 0.19 -0.42 0.17 0.22 -0.23 10 6 0.00 -0.03 0.00 -0.02 -0.03 -0.06 0.01 0.05 0.02 11 1 0.13 -0.34 0.26 0.39 0.17 0.22 -0.24 -0.20 -0.10 12 1 0.04 -0.36 0.29 -0.22 0.19 0.42 0.17 -0.22 -0.23 13 1 -0.14 0.02 -0.24 -0.02 0.01 -0.04 0.02 0.00 0.07 14 1 -0.14 -0.02 -0.24 0.02 0.01 0.04 0.02 0.00 0.07 15 6 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.01 0.04 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.02 17 6 -0.02 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.01 -0.04 0.00 0.00 0.00 0.00 -0.02 0.04 -0.02 19 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 0.00 -0.04 20 1 0.01 0.00 0.02 0.00 -0.07 0.00 0.14 0.00 0.49 21 1 0.02 0.00 0.00 0.00 -0.07 0.00 0.50 0.00 0.02 22 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 23 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 43 44 45 A A A Frequencies -- 1287.5029 1290.6766 1301.5183 Red. masses -- 1.1307 2.1600 1.5832 Frc consts -- 1.1043 2.1201 1.5801 IR Inten -- 15.4349 22.7414 7.2949 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 0.06 -0.05 0.05 2 6 0.00 -0.01 -0.01 -0.01 -0.06 -0.04 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 -0.01 0.06 -0.04 0.00 0.00 0.00 4 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 5 1 0.02 -0.01 0.01 -0.01 0.00 0.01 -0.12 0.15 -0.10 6 1 0.02 0.01 0.01 -0.01 0.00 0.01 0.12 0.15 0.10 7 6 -0.01 0.05 -0.02 0.03 0.19 0.10 0.00 0.00 0.01 8 1 0.24 -0.21 0.09 -0.22 -0.01 -0.20 -0.04 0.02 -0.02 9 1 -0.17 -0.24 0.21 0.06 -0.07 -0.34 0.03 0.02 -0.06 10 6 -0.01 -0.05 -0.02 0.03 -0.19 0.10 0.00 0.00 -0.01 11 1 0.23 0.20 0.09 -0.22 0.01 -0.20 0.04 0.02 0.02 12 1 -0.17 0.24 0.21 0.06 0.07 -0.34 -0.03 0.02 0.06 13 1 -0.02 0.00 -0.06 -0.17 0.03 -0.38 0.00 0.00 0.00 14 1 -0.03 0.00 -0.06 -0.17 -0.03 -0.38 0.00 0.00 0.00 15 6 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 16 1 0.02 0.04 0.02 0.11 0.21 0.07 0.01 0.01 0.00 17 6 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 18 1 0.02 -0.04 0.02 0.11 -0.21 0.07 -0.01 0.01 0.00 19 6 -0.04 0.00 -0.04 0.00 0.00 0.00 0.00 -0.14 0.00 20 1 0.14 0.00 0.48 -0.01 0.00 -0.01 0.00 0.66 0.00 21 1 0.50 0.00 0.02 -0.01 0.00 0.00 0.00 0.64 0.00 22 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.05 0.04 0.03 23 8 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.05 0.04 -0.03 46 47 48 A A A Frequencies -- 1307.0761 1348.5139 1408.9790 Red. masses -- 1.3116 1.8555 3.3115 Frc consts -- 1.3202 1.9880 3.8734 IR Inten -- 0.0096 19.5096 4.6567 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 -0.02 0.06 0.01 2 6 0.04 0.02 0.07 -0.03 -0.05 -0.06 0.09 0.04 0.10 3 6 -0.04 0.02 -0.07 0.03 -0.05 0.06 0.09 -0.04 0.10 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.06 0.01 5 1 0.01 -0.01 0.00 -0.01 0.00 0.01 0.09 0.02 -0.01 6 1 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.09 -0.02 -0.01 7 6 -0.01 0.04 0.00 0.04 0.11 0.13 -0.02 0.00 -0.03 8 1 -0.04 -0.16 -0.11 -0.02 -0.38 -0.19 -0.01 -0.02 -0.01 9 1 -0.03 -0.16 -0.14 -0.10 -0.43 -0.17 -0.02 -0.08 -0.09 10 6 0.01 0.04 0.00 -0.04 0.11 -0.13 -0.02 0.00 -0.03 11 1 0.04 -0.16 0.11 0.02 -0.38 0.19 -0.01 0.02 -0.01 12 1 0.03 -0.16 0.14 0.10 -0.43 0.17 -0.02 0.08 -0.09 13 1 0.22 0.00 0.34 -0.02 -0.03 0.01 -0.33 0.02 -0.38 14 1 -0.22 0.00 -0.34 0.02 -0.03 -0.01 -0.33 -0.02 -0.38 15 6 -0.03 -0.06 -0.02 0.01 0.03 0.01 -0.01 0.28 -0.02 16 1 0.19 0.42 0.15 -0.10 -0.21 -0.07 -0.21 -0.22 -0.16 17 6 0.03 -0.06 0.02 -0.01 0.03 -0.01 -0.01 -0.28 -0.02 18 1 -0.19 0.42 -0.15 0.10 -0.21 0.07 -0.21 0.22 -0.16 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 49 50 51 A A A Frequencies -- 1492.1668 1606.8898 1665.2968 Red. masses -- 6.0360 8.3601 8.5100 Frc consts -- 7.9184 12.7185 13.9048 IR Inten -- 24.3154 8.7287 6.3963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.37 0.01 0.01 0.34 -0.01 0.01 0.00 0.00 2 6 -0.09 0.09 -0.20 0.18 -0.14 0.22 0.25 -0.16 0.29 3 6 -0.09 -0.09 -0.20 0.18 0.14 0.22 -0.25 -0.16 -0.29 4 6 -0.07 -0.37 0.01 0.01 -0.34 -0.01 -0.01 0.00 0.00 5 1 0.33 0.14 0.07 0.16 0.11 0.19 0.01 -0.01 0.01 6 1 0.33 -0.14 0.07 0.16 -0.11 0.19 -0.01 -0.01 -0.01 7 6 0.00 -0.01 0.04 -0.01 0.01 -0.03 -0.02 0.01 -0.05 8 1 0.07 0.14 0.13 -0.05 -0.10 -0.08 -0.05 -0.05 -0.05 9 1 0.00 0.11 0.12 0.01 -0.11 -0.13 0.02 -0.09 -0.14 10 6 0.00 0.01 0.04 -0.01 -0.01 -0.03 0.02 0.01 0.05 11 1 0.07 -0.14 0.13 -0.05 0.10 -0.08 0.05 -0.05 0.05 12 1 0.00 -0.11 0.12 0.01 0.11 -0.13 -0.02 -0.09 0.14 13 1 -0.03 -0.07 0.16 0.01 0.12 0.00 0.02 -0.17 0.08 14 1 -0.03 0.07 0.16 0.01 -0.12 0.00 -0.02 -0.17 -0.08 15 6 0.11 0.05 0.10 -0.17 -0.25 -0.15 0.26 0.20 0.25 16 1 0.09 0.10 0.14 -0.07 -0.06 -0.13 -0.03 -0.29 0.03 17 6 0.11 -0.05 0.10 -0.17 0.25 -0.16 -0.26 0.20 -0.25 18 1 0.09 -0.10 0.14 -0.07 0.06 -0.13 0.03 -0.29 -0.03 19 6 -0.02 0.00 -0.02 -0.02 0.00 -0.01 0.00 0.00 0.00 20 1 -0.02 0.00 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 21 1 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 22 8 0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2649.8077 2657.0367 2672.0793 Red. masses -- 1.0785 1.0956 1.0895 Frc consts -- 4.4616 4.5574 4.5831 IR Inten -- 0.2636 26.9231 81.0867 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 0.00 0.02 0.00 0.00 0.00 -0.06 0.00 0.02 8 1 0.30 0.17 -0.37 0.01 0.00 -0.01 0.29 0.18 -0.37 9 1 0.43 -0.18 0.15 0.02 -0.01 0.01 0.43 -0.18 0.15 10 6 0.05 0.00 -0.02 0.00 0.00 0.00 -0.06 0.00 0.02 11 1 -0.30 0.17 0.37 0.01 0.00 -0.01 0.30 -0.18 -0.37 12 1 -0.43 -0.18 -0.15 0.02 0.01 0.01 0.43 0.18 0.15 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 14 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 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 6 0.00 0.00 0.00 0.05 0.00 -0.07 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.66 0.00 0.19 0.04 0.00 -0.01 21 1 0.00 0.00 0.00 -0.04 0.00 0.72 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 2697.0067 2731.9433 2733.3365 Red. masses -- 1.0401 1.0532 1.0460 Frc consts -- 4.4576 4.6314 4.6043 IR Inten -- 28.5654 7.6209 40.5693 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.02 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 6 1 0.01 -0.02 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 0.03 -0.03 -0.01 0.02 -0.03 8 1 -0.02 -0.01 0.02 -0.31 -0.15 0.34 -0.31 -0.15 0.34 9 1 -0.01 0.00 0.00 0.45 -0.17 0.12 0.45 -0.17 0.12 10 6 0.00 0.00 0.00 0.01 0.03 0.03 -0.01 -0.02 -0.03 11 1 -0.02 0.01 0.02 0.31 -0.15 -0.34 -0.31 0.15 0.34 12 1 -0.01 0.00 0.00 -0.45 -0.17 -0.12 0.45 0.17 0.12 13 1 0.00 0.00 0.00 0.02 0.13 -0.01 -0.02 -0.13 0.01 14 1 0.00 0.00 0.00 -0.02 0.13 0.01 -0.02 0.14 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.01 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 -0.01 -0.01 -0.01 0.01 0.00 0.01 19 6 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.68 0.00 -0.24 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 -0.07 0.00 0.68 0.00 0.00 0.00 0.00 0.00 -0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2737.9045 2741.9780 2751.7825 Red. masses -- 1.0697 1.0703 1.0756 Frc consts -- 4.7246 4.7410 4.7986 IR Inten -- 55.0952 36.7369 188.7362 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.02 -0.04 -0.03 2 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 4 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.02 -0.04 0.03 5 1 -0.05 -0.10 -0.10 0.03 0.07 0.06 0.22 0.48 0.45 6 1 0.05 -0.10 0.10 0.03 -0.07 0.06 -0.22 0.47 -0.44 7 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.06 0.03 -0.06 -0.05 -0.02 0.06 0.00 0.00 0.00 9 1 -0.10 0.04 -0.03 0.10 -0.04 0.03 -0.01 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 -0.06 0.03 0.06 -0.05 0.02 0.06 0.00 0.00 0.00 12 1 0.10 0.04 0.03 0.10 0.04 0.03 0.01 0.00 0.00 13 1 0.11 0.64 -0.05 0.11 0.66 -0.06 0.02 0.14 -0.01 14 1 -0.11 0.65 0.06 0.11 -0.65 -0.06 -0.02 0.14 0.01 15 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 16 1 0.08 -0.08 0.11 0.08 -0.08 0.11 0.03 -0.03 0.04 17 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 -0.09 -0.08 -0.11 0.08 0.08 0.11 -0.03 -0.03 -0.04 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 2758.2027 2760.0333 2770.7475 Red. masses -- 1.0847 1.0705 1.0783 Frc consts -- 4.8622 4.8048 4.8775 IR Inten -- 59.3879 63.5355 156.6029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 -0.02 0.04 -0.03 0.00 0.00 0.00 0.00 0.01 -0.01 5 1 0.21 0.46 0.43 0.01 0.02 0.02 0.06 0.13 0.12 6 1 0.22 -0.46 0.44 -0.01 0.01 -0.01 0.06 -0.13 0.13 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 -0.02 9 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 12 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.01 13 1 -0.01 -0.05 0.00 0.03 0.16 -0.01 -0.03 -0.17 0.01 14 1 -0.01 0.05 0.00 -0.03 0.16 0.01 -0.03 0.17 0.01 15 6 0.01 -0.01 0.01 0.03 -0.03 0.03 -0.03 0.02 -0.04 16 1 -0.11 0.10 -0.15 -0.37 0.33 -0.47 0.35 -0.32 0.45 17 6 0.01 0.01 0.01 -0.03 -0.03 -0.03 -0.03 -0.02 -0.04 18 1 -0.11 -0.10 -0.15 0.37 0.33 0.47 0.35 0.32 0.45 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.585371653.087831778.15611 X 0.99982 0.00001 0.01908 Y -0.00001 1.00000 0.00000 Z -0.01908 0.00000 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09121 0.05240 0.04871 Rotational constants (GHZ): 1.90056 1.09174 1.01495 1 imaginary frequencies ignored. Zero-point vibrational energy 470600.2 (Joules/Mol) 112.47615 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 100.55 233.69 260.72 280.60 307.32 (Kelvin) 325.54 335.71 507.56 662.94 743.96 804.05 812.65 998.90 1110.95 1120.68 1145.08 1184.42 1238.46 1266.53 1325.68 1365.66 1377.57 1409.98 1420.51 1436.48 1458.51 1477.62 1506.17 1514.03 1523.23 1571.59 1589.82 1644.07 1645.95 1681.42 1687.19 1713.88 1720.14 1736.50 1830.00 1846.03 1852.43 1856.99 1872.59 1880.59 1940.21 2027.20 2146.89 2311.95 2395.99 3812.48 3822.88 3844.52 3880.39 3930.65 3932.66 3939.23 3945.09 3959.20 3968.43 3971.07 3986.48 Zero-point correction= 0.179242 (Hartree/Particle) Thermal correction to Energy= 0.188658 Thermal correction to Enthalpy= 0.189603 Thermal correction to Gibbs Free Energy= 0.144883 Sum of electronic and zero-point Energies= 0.171395 Sum of electronic and thermal Energies= 0.180811 Sum of electronic and thermal Enthalpies= 0.181755 Sum of electronic and thermal Free Energies= 0.137036 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.385 37.496 94.119 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.414 Vibrational 116.607 31.534 23.738 Vibration 1 0.598 1.968 4.156 Vibration 2 0.623 1.889 2.521 Vibration 3 0.630 1.865 2.316 Vibration 4 0.636 1.847 2.180 Vibration 5 0.644 1.820 2.013 Vibration 6 0.650 1.801 1.908 Vibration 7 0.654 1.790 1.853 Vibration 8 0.729 1.570 1.154 Vibration 9 0.819 1.337 0.764 Vibration 10 0.872 1.212 0.617 Vibration 11 0.914 1.120 0.526 Vibration 12 0.921 1.107 0.514 Q Log10(Q) Ln(Q) Total Bot 0.228231D-66 -66.641626 -153.448014 Total V=0 0.636601D+16 15.803867 36.389749 Vib (Bot) 0.517665D-80 -80.285951 -184.865235 Vib (Bot) 1 0.295105D+01 0.469976 1.082160 Vib (Bot) 2 0.124374D+01 0.094729 0.218121 Vib (Bot) 3 0.110794D+01 0.044516 0.102501 Vib (Bot) 4 0.102431D+01 0.010433 0.024023 Vib (Bot) 5 0.928518D+00 -0.032210 -0.074166 Vib (Bot) 6 0.871903D+00 -0.059532 -0.137077 Vib (Bot) 7 0.842893D+00 -0.074228 -0.170915 Vib (Bot) 8 0.522059D+00 -0.282280 -0.649975 Vib (Bot) 9 0.368904D+00 -0.433087 -0.997219 Vib (Bot) 10 0.312999D+00 -0.504457 -1.161554 Vib (Bot) 11 0.278430D+00 -0.555285 -1.278590 Vib (Bot) 12 0.273877D+00 -0.562445 -1.295078 Vib (V=0) 0.144391D+03 2.159541 4.972528 Vib (V=0) 1 0.349311D+01 0.543212 1.250791 Vib (V=0) 2 0.184048D+01 0.264931 0.610025 Vib (V=0) 3 0.171554D+01 0.234400 0.539726 Vib (V=0) 4 0.163983D+01 0.214800 0.494594 Vib (V=0) 5 0.155458D+01 0.191614 0.441207 Vib (V=0) 6 0.150509D+01 0.177564 0.408856 Vib (V=0) 7 0.148004D+01 0.170272 0.392066 Vib (V=0) 8 0.122287D+01 0.087381 0.201203 Vib (V=0) 9 0.112136D+01 0.049746 0.114544 Vib (V=0) 10 0.108989D+01 0.037382 0.086075 Vib (V=0) 11 0.107230D+01 0.030315 0.069802 Vib (V=0) 12 0.107010D+01 0.029422 0.067747 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598062D+06 5.776746 13.301450 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015318695 0.005819725 -0.009814910 2 6 -0.015342087 -0.005845170 0.009719002 3 6 -0.015347330 0.005872263 0.009675985 4 6 0.015388053 -0.005813765 -0.009674964 5 1 0.000004935 0.000013208 0.000016696 6 1 -0.000008333 -0.000005942 0.000014732 7 6 0.000012096 0.000023474 0.000006838 8 1 -0.000006832 0.000000387 0.000005463 9 1 -0.000010349 0.000002542 -0.000004581 10 6 0.000023763 -0.000021164 0.000002598 11 1 -0.000004871 0.000000520 0.000007633 12 1 -0.000010865 -0.000003255 -0.000003516 13 1 -0.000001140 -0.000004158 0.000005704 14 1 -0.000003286 0.000012847 0.000003939 15 6 -0.000019718 -0.000035702 -0.000003517 16 1 -0.000003636 0.000004167 -0.000009314 17 6 0.000012239 -0.000000266 0.000034310 18 1 0.000005358 -0.000004545 -0.000006660 19 6 0.000005826 0.000000923 -0.000003532 20 1 0.000000674 0.000000266 -0.000004320 21 1 -0.000002262 0.000000132 0.000003707 22 8 -0.000007573 -0.000005137 -0.000007218 23 8 -0.000003356 -0.000011351 0.000035923 ------------------------------------------------------------------- Cartesian Forces: Max 0.015388053 RMS 0.004594771 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018657629 RMS 0.002129402 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 --- 0.00258 0.00324 0.00478 0.01025 0.01050 Eigenvalues --- 0.01127 0.01688 0.01825 0.01898 0.01956 Eigenvalues --- 0.02336 0.02393 0.02727 0.02965 0.03066 Eigenvalues --- 0.03230 0.03338 0.03621 0.03955 0.04231 Eigenvalues --- 0.04775 0.04815 0.05676 0.06677 0.06685 Eigenvalues --- 0.06996 0.07170 0.07771 0.08388 0.08547 Eigenvalues --- 0.08900 0.09690 0.10123 0.10256 0.10478 Eigenvalues --- 0.11432 0.14310 0.20659 0.23755 0.24234 Eigenvalues --- 0.24580 0.25050 0.25124 0.25153 0.26397 Eigenvalues --- 0.26441 0.26774 0.26854 0.26991 0.27646 Eigenvalues --- 0.28386 0.31136 0.32252 0.32841 0.34721 Eigenvalues --- 0.36483 0.37429 0.41989 0.53379 0.53894 Eigenvalues --- 0.609031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 69.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017584 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.01866 0.00000 0.00000 0.00000 4.15740 R2 2.60665 -0.00131 0.00000 0.00001 0.00001 2.60666 R3 2.02546 -0.00002 0.00000 -0.00010 -0.00010 2.02535 R4 2.66909 0.00004 0.00000 0.00009 0.00009 2.66918 R5 2.84647 0.00027 0.00000 0.00005 0.00005 2.84653 R6 2.06077 -0.00001 0.00000 -0.00005 -0.00005 2.06072 R7 2.59045 0.00032 0.00000 -0.00006 -0.00006 2.59039 R8 4.15740 0.01865 0.00000 0.00000 0.00000 4.15740 R9 2.84649 0.00027 0.00000 0.00004 0.00004 2.84653 R10 2.06075 0.00000 0.00000 -0.00003 -0.00003 2.06072 R11 2.59034 0.00038 0.00000 0.00005 0.00005 2.59039 R12 2.02539 -0.00001 0.00000 -0.00004 -0.00004 2.02535 R13 2.66923 0.00001 0.00000 -0.00005 -0.00005 2.66918 R14 2.09905 0.00001 0.00000 0.00004 0.00004 2.09909 R15 2.09525 -0.00001 0.00000 -0.00004 -0.00004 2.09521 R16 2.91070 0.00064 0.00000 -0.00007 -0.00007 2.91063 R17 2.09905 0.00001 0.00000 0.00004 0.00004 2.09909 R18 2.09525 -0.00001 0.00000 -0.00005 -0.00005 2.09521 R19 2.05109 0.00001 0.00000 0.00004 0.00004 2.05113 R20 2.70028 0.00072 0.00000 -0.00002 -0.00002 2.70026 R21 2.05110 0.00000 0.00000 0.00003 0.00003 2.05113 R22 2.07527 0.00000 0.00000 0.00001 0.00001 2.07528 R23 2.07365 0.00000 0.00000 0.00001 0.00001 2.07365 R24 2.74691 -0.00005 0.00000 0.00002 0.00002 2.74692 R25 2.74693 -0.00006 0.00000 -0.00001 -0.00001 2.74692 A1 1.88184 -0.00095 0.00000 0.00006 0.00006 1.88190 A2 1.43883 0.00051 0.00000 0.00003 0.00003 1.43886 A3 1.78357 0.00038 0.00000 -0.00047 -0.00047 1.78310 A4 2.34248 0.00000 0.00000 0.00009 0.00009 2.34257 A5 1.91394 0.00019 0.00000 -0.00002 -0.00002 1.91392 A6 1.94401 -0.00011 0.00000 0.00006 0.00006 1.94407 A7 1.65904 0.00038 0.00000 0.00010 0.00010 1.65915 A8 1.70241 -0.00062 0.00000 -0.00001 -0.00001 1.70240 A9 1.65040 0.00033 0.00000 -0.00003 -0.00003 1.65037 A10 1.99905 0.00027 0.00000 -0.00002 -0.00002 1.99903 A11 2.11749 -0.00058 0.00000 -0.00007 -0.00007 2.11742 A12 2.11559 0.00026 0.00000 0.00007 0.00007 2.11566 A13 1.65924 0.00038 0.00000 -0.00010 -0.00010 1.65915 A14 1.70233 -0.00062 0.00000 0.00007 0.00007 1.70240 A15 1.65027 0.00033 0.00000 0.00011 0.00011 1.65037 A16 1.99906 0.00027 0.00000 -0.00003 -0.00003 1.99903 A17 2.11745 -0.00059 0.00000 -0.00003 -0.00003 2.11742 A18 2.11562 0.00027 0.00000 0.00003 0.00003 2.11566 A19 1.88195 -0.00096 0.00000 -0.00006 -0.00006 1.88190 A20 2.34254 -0.00001 0.00000 0.00004 0.00004 2.34257 A21 1.91390 0.00019 0.00000 0.00002 0.00002 1.91392 A22 1.43909 0.00051 0.00000 -0.00023 -0.00023 1.43886 A23 1.78303 0.00038 0.00000 0.00007 0.00007 1.78310 A24 1.94402 -0.00011 0.00000 0.00006 0.00006 1.94408 A25 1.87700 -0.00009 0.00000 -0.00003 -0.00003 1.87697 A26 1.92085 -0.00012 0.00000 -0.00004 -0.00004 1.92081 A27 1.97541 0.00033 0.00000 0.00003 0.00003 1.97543 A28 1.84406 0.00005 0.00000 0.00004 0.00004 1.84410 A29 1.91120 -0.00038 0.00000 -0.00002 -0.00002 1.91118 A30 1.92991 0.00017 0.00000 0.00002 0.00002 1.92993 A31 1.97543 0.00032 0.00000 0.00000 0.00000 1.97543 A32 1.87697 -0.00009 0.00000 0.00000 0.00000 1.87697 A33 1.92082 -0.00012 0.00000 -0.00001 -0.00001 1.92081 A34 1.91121 -0.00038 0.00000 -0.00002 -0.00002 1.91118 A35 1.92988 0.00018 0.00000 0.00005 0.00005 1.92993 A36 1.84412 0.00005 0.00000 -0.00002 -0.00002 1.84410 A37 2.12690 -0.00017 0.00000 -0.00003 -0.00003 2.12687 A38 2.06372 0.00032 0.00000 0.00002 0.00002 2.06373 A39 2.07688 -0.00009 0.00000 -0.00001 -0.00001 2.07687 A40 2.06372 0.00034 0.00000 0.00001 0.00001 2.06373 A41 2.12691 -0.00018 0.00000 -0.00004 -0.00004 2.12687 A42 2.07687 -0.00010 0.00000 0.00000 0.00000 2.07687 A43 2.02330 0.00000 0.00000 0.00005 0.00005 2.02334 A44 1.89025 0.00014 0.00000 -0.00004 -0.00004 1.89021 A45 1.89018 0.00014 0.00000 0.00003 0.00003 1.89021 A46 1.89712 -0.00006 0.00000 -0.00001 -0.00001 1.89712 A47 1.89716 -0.00006 0.00000 -0.00004 -0.00004 1.89712 A48 1.85917 -0.00016 0.00000 0.00001 0.00001 1.85919 A49 1.86874 -0.00010 0.00000 0.00001 0.00001 1.86875 A50 1.86877 -0.00011 0.00000 -0.00002 -0.00002 1.86876 D1 -1.11137 0.00026 0.00000 0.00023 0.00023 -1.11114 D2 -3.12915 0.00001 0.00000 0.00023 0.00023 -3.12893 D3 1.01875 -0.00022 0.00000 0.00016 0.00016 1.01891 D4 2.83086 0.00022 0.00000 0.00011 0.00011 2.83098 D5 0.81308 -0.00003 0.00000 0.00011 0.00011 0.81319 D6 -1.32220 -0.00026 0.00000 0.00005 0.00005 -1.32215 D7 0.90504 0.00027 0.00000 0.00001 0.00001 0.90505 D8 -1.11275 0.00002 0.00000 0.00002 0.00002 -1.11273 D9 3.03515 -0.00021 0.00000 -0.00005 -0.00005 3.03511 D10 0.00018 0.00000 0.00000 -0.00019 -0.00019 0.00000 D11 -1.69136 0.00023 0.00000 0.00019 0.00019 -1.69117 D12 1.92840 0.00006 0.00000 -0.00013 -0.00013 1.92827 D13 1.69121 -0.00023 0.00000 -0.00004 -0.00004 1.69117 D14 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D15 -2.66377 -0.00017 0.00000 0.00002 0.00002 -2.66375 D16 -1.92861 -0.00005 0.00000 0.00034 0.00034 -1.92827 D17 2.66303 0.00018 0.00000 0.00071 0.00071 2.66375 D18 -0.00040 0.00001 0.00000 0.00040 0.00040 0.00000 D19 -1.97962 0.00067 0.00000 -0.00050 -0.00050 -1.98012 D20 0.01328 -0.00015 0.00000 -0.00067 -0.00067 0.01261 D21 2.79279 0.00000 0.00000 -0.00037 -0.00037 2.79242 D22 -2.98022 0.00046 0.00000 -0.00030 -0.00030 -2.98052 D23 -0.97957 0.00041 0.00000 -0.00029 -0.00029 -0.97986 D24 1.18965 0.00079 0.00000 -0.00027 -0.00027 1.18938 D25 -1.22313 0.00001 0.00000 -0.00027 -0.00027 -1.22339 D26 0.77752 -0.00004 0.00000 -0.00026 -0.00026 0.77726 D27 2.94674 0.00034 0.00000 -0.00024 -0.00024 2.94650 D28 1.58434 -0.00007 0.00000 -0.00032 -0.00032 1.58402 D29 -2.69820 -0.00012 0.00000 -0.00031 -0.00031 -2.69851 D30 -0.52898 0.00026 0.00000 -0.00029 -0.00029 -0.52927 D31 -1.16860 -0.00082 0.00000 -0.00003 -0.00003 -1.16863 D32 1.78168 -0.00045 0.00000 -0.00024 -0.00024 1.78143 D33 0.55483 -0.00025 0.00000 0.00006 0.00006 0.55489 D34 -2.77808 0.00011 0.00000 -0.00015 -0.00015 -2.77823 D35 -2.94308 -0.00035 0.00000 -0.00002 -0.00002 -2.94309 D36 0.00720 0.00002 0.00000 -0.00023 -0.00023 0.00697 D37 1.11095 -0.00026 0.00000 0.00020 0.00020 1.11115 D38 -2.83113 -0.00022 0.00000 0.00015 0.00015 -2.83097 D39 -0.90521 -0.00027 0.00000 0.00017 0.00017 -0.90505 D40 3.12877 -0.00001 0.00000 0.00016 0.00016 3.12893 D41 -0.81331 0.00003 0.00000 0.00011 0.00011 -0.81319 D42 1.11261 -0.00002 0.00000 0.00013 0.00013 1.11273 D43 -1.01913 0.00023 0.00000 0.00022 0.00022 -1.01891 D44 1.32197 0.00026 0.00000 0.00018 0.00018 1.32215 D45 -3.03530 0.00022 0.00000 0.00019 0.00019 -3.03510 D46 -1.18912 -0.00079 0.00000 -0.00026 -0.00026 -1.18938 D47 2.98074 -0.00046 0.00000 -0.00023 -0.00023 2.98052 D48 0.98006 -0.00041 0.00000 -0.00020 -0.00020 0.97986 D49 -2.94622 -0.00034 0.00000 -0.00028 -0.00028 -2.94650 D50 1.22364 -0.00001 0.00000 -0.00025 -0.00025 1.22339 D51 -0.77704 0.00004 0.00000 -0.00022 -0.00022 -0.77727 D52 0.52947 -0.00027 0.00000 -0.00020 -0.00020 0.52927 D53 -1.58385 0.00007 0.00000 -0.00017 -0.00017 -1.58402 D54 2.69865 0.00011 0.00000 -0.00014 -0.00014 2.69851 D55 -1.78144 0.00045 0.00000 0.00001 0.00001 -1.78143 D56 1.16872 0.00082 0.00000 -0.00009 -0.00009 1.16863 D57 2.77816 -0.00011 0.00000 0.00007 0.00007 2.77823 D58 -0.55485 0.00026 0.00000 -0.00004 -0.00004 -0.55489 D59 -0.00713 -0.00002 0.00000 0.00017 0.00017 -0.00697 D60 2.94303 0.00035 0.00000 0.00006 0.00006 2.94309 D61 -0.01266 0.00014 0.00000 0.00004 0.00004 -0.01262 D62 1.98010 -0.00068 0.00000 0.00002 0.00002 1.98012 D63 -2.79222 -0.00001 0.00000 -0.00020 -0.00020 -2.79242 D64 -0.00032 0.00000 0.00000 0.00032 0.00032 0.00000 D65 2.09354 -0.00016 0.00000 0.00031 0.00031 2.09385 D66 -2.16455 -0.00022 0.00000 0.00029 0.00029 -2.16426 D67 -2.09421 0.00016 0.00000 0.00036 0.00036 -2.09385 D68 -0.00035 0.00000 0.00000 0.00035 0.00035 0.00000 D69 2.02475 -0.00006 0.00000 0.00033 0.00033 2.02508 D70 2.16395 0.00022 0.00000 0.00031 0.00031 2.16426 D71 -2.02537 0.00006 0.00000 0.00029 0.00029 -2.02508 D72 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D73 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D74 -2.95598 -0.00034 0.00000 0.00031 0.00031 -2.95567 D75 2.95567 0.00035 0.00000 0.00000 0.00000 2.95567 D76 -0.00021 0.00000 0.00000 0.00020 0.00020 0.00000 D77 2.05013 -0.00008 0.00000 -0.00042 -0.00042 2.04971 D78 -2.02111 -0.00003 0.00000 -0.00039 -0.00039 -2.02150 D79 0.02030 -0.00023 0.00000 -0.00044 -0.00044 0.01986 D80 -2.05041 0.00009 0.00000 0.00070 0.00070 -2.04971 D81 2.02085 0.00004 0.00000 0.00065 0.00065 2.02150 D82 -0.02053 0.00023 0.00000 0.00067 0.00067 -0.01986 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000662 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-3.535479D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 -DE/DX = 0.0187 ! ! R2 R(1,4) 1.3794 -DE/DX = -0.0013 ! ! R3 R(1,5) 1.0718 -DE/DX = 0.0 ! ! R4 R(1,23) 1.4124 -DE/DX = 0.0 ! ! R5 R(2,7) 1.5063 -DE/DX = 0.0003 ! ! R6 R(2,14) 1.0905 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3708 -DE/DX = 0.0003 ! ! R8 R(3,4) 2.2 -DE/DX = 0.0187 ! ! R9 R(3,10) 1.5063 -DE/DX = 0.0003 ! ! R10 R(3,13) 1.0905 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3708 -DE/DX = 0.0004 ! ! R12 R(4,6) 1.0718 -DE/DX = 0.0 ! ! R13 R(4,22) 1.4125 -DE/DX = 0.0 ! ! R14 R(7,8) 1.1108 -DE/DX = 0.0 ! ! R15 R(7,9) 1.1088 -DE/DX = 0.0 ! ! R16 R(7,10) 1.5403 -DE/DX = 0.0006 ! ! R17 R(10,11) 1.1108 -DE/DX = 0.0 ! ! R18 R(10,12) 1.1088 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0854 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4289 -DE/DX = 0.0007 ! ! R21 R(17,18) 1.0854 -DE/DX = 0.0 ! ! R22 R(19,20) 1.0982 -DE/DX = 0.0 ! ! R23 R(19,21) 1.0973 -DE/DX = 0.0 ! ! R24 R(19,22) 1.4536 -DE/DX = -0.0001 ! ! R25 R(19,23) 1.4536 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 107.8214 -DE/DX = -0.001 ! ! A2 A(2,1,5) 82.4388 -DE/DX = 0.0005 ! ! A3 A(2,1,23) 102.1909 -DE/DX = 0.0004 ! ! A4 A(4,1,5) 134.2144 -DE/DX = 0.0 ! ! A5 A(4,1,23) 109.6604 -DE/DX = 0.0002 ! ! A6 A(5,1,23) 111.3838 -DE/DX = -0.0001 ! ! A7 A(1,2,7) 95.0561 -DE/DX = 0.0004 ! ! A8 A(1,2,14) 97.5411 -DE/DX = -0.0006 ! ! A9 A(1,2,17) 94.5609 -DE/DX = 0.0003 ! ! A10 A(7,2,14) 114.5369 -DE/DX = 0.0003 ! ! A11 A(7,2,17) 121.3232 -DE/DX = -0.0006 ! ! A12 A(14,2,17) 121.2143 -DE/DX = 0.0003 ! ! A13 A(4,3,10) 95.0676 -DE/DX = 0.0004 ! ! A14 A(4,3,13) 97.5366 -DE/DX = -0.0006 ! ! A15 A(4,3,15) 94.5533 -DE/DX = 0.0003 ! ! A16 A(10,3,13) 114.5376 -DE/DX = 0.0003 ! ! A17 A(10,3,15) 121.3208 -DE/DX = -0.0006 ! ! A18 A(13,3,15) 121.2163 -DE/DX = 0.0003 ! ! A19 A(1,4,3) 107.828 -DE/DX = -0.001 ! ! A20 A(1,4,6) 134.2174 -DE/DX = 0.0 ! ! A21 A(1,4,22) 109.6584 -DE/DX = 0.0002 ! ! A22 A(3,4,6) 82.4537 -DE/DX = 0.0005 ! ! A23 A(3,4,22) 102.1602 -DE/DX = 0.0004 ! ! A24 A(6,4,22) 111.3841 -DE/DX = -0.0001 ! ! A25 A(2,7,8) 107.5443 -DE/DX = -0.0001 ! ! A26 A(2,7,9) 110.0565 -DE/DX = -0.0001 ! ! A27 A(2,7,10) 113.1824 -DE/DX = 0.0003 ! ! A28 A(8,7,9) 105.6567 -DE/DX = 0.0001 ! ! A29 A(8,7,10) 109.5037 -DE/DX = -0.0004 ! ! A30 A(9,7,10) 110.5756 -DE/DX = 0.0002 ! ! A31 A(3,10,7) 113.1838 -DE/DX = 0.0003 ! ! A32 A(3,10,11) 107.5422 -DE/DX = -0.0001 ! ! A33 A(3,10,12) 110.0547 -DE/DX = -0.0001 ! ! A34 A(7,10,11) 109.5041 -DE/DX = -0.0004 ! ! A35 A(7,10,12) 110.5741 -DE/DX = 0.0002 ! ! A36 A(11,10,12) 105.6605 -DE/DX = 0.0001 ! ! A37 A(3,15,16) 121.8622 -DE/DX = -0.0002 ! ! A38 A(3,15,17) 118.2423 -DE/DX = 0.0003 ! ! A39 A(16,15,17) 118.9963 -DE/DX = -0.0001 ! ! A40 A(2,17,15) 118.2427 -DE/DX = 0.0003 ! ! A41 A(2,17,18) 121.863 -DE/DX = -0.0002 ! ! A42 A(15,17,18) 118.996 -DE/DX = -0.0001 ! ! A43 A(20,19,21) 115.9263 -DE/DX = 0.0 ! ! A44 A(20,19,22) 108.3034 -DE/DX = 0.0001 ! ! A45 A(20,19,23) 108.2992 -DE/DX = 0.0001 ! ! A46 A(21,19,22) 108.6971 -DE/DX = -0.0001 ! ! A47 A(21,19,23) 108.6993 -DE/DX = -0.0001 ! ! A48 A(22,19,23) 106.5229 -DE/DX = -0.0002 ! ! A49 A(4,22,19) 107.071 -DE/DX = -0.0001 ! ! A50 A(1,23,19) 107.0727 -DE/DX = -0.0001 ! ! D1 D(4,1,2,7) -63.6768 -DE/DX = 0.0003 ! ! D2 D(4,1,2,14) -179.2873 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 58.37 -DE/DX = -0.0002 ! ! D4 D(5,1,2,7) 162.1966 -DE/DX = 0.0002 ! ! D5 D(5,1,2,14) 46.5861 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -75.7567 -DE/DX = -0.0003 ! ! D7 D(23,1,2,7) 51.8548 -DE/DX = 0.0003 ! ! D8 D(23,1,2,14) -63.7557 -DE/DX = 0.0 ! ! D9 D(23,1,2,17) 173.9015 -DE/DX = -0.0002 ! ! D10 D(2,1,4,3) 0.0106 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -96.9078 -DE/DX = 0.0002 ! ! D12 D(2,1,4,22) 110.489 -DE/DX = 0.0001 ! ! D13 D(5,1,4,3) 96.899 -DE/DX = -0.0002 ! ! D14 D(5,1,4,6) -0.0193 -DE/DX = 0.0 ! ! D15 D(5,1,4,22) -152.6226 -DE/DX = -0.0002 ! ! D16 D(23,1,4,3) -110.5011 -DE/DX = 0.0 ! ! D17 D(23,1,4,6) 152.5805 -DE/DX = 0.0002 ! ! D18 D(23,1,4,22) -0.0227 -DE/DX = 0.0 ! ! D19 D(2,1,23,19) -113.4237 -DE/DX = 0.0007 ! ! D20 D(4,1,23,19) 0.761 -DE/DX = -0.0001 ! ! D21 D(5,1,23,19) 160.0149 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) -170.7539 -DE/DX = 0.0005 ! ! D23 D(1,2,7,9) -56.1253 -DE/DX = 0.0004 ! ! D24 D(1,2,7,10) 68.1618 -DE/DX = 0.0008 ! ! D25 D(14,2,7,8) -70.08 -DE/DX = 0.0 ! ! D26 D(14,2,7,9) 44.5486 -DE/DX = 0.0 ! ! D27 D(14,2,7,10) 168.8357 -DE/DX = 0.0003 ! ! D28 D(17,2,7,8) 90.7761 -DE/DX = -0.0001 ! ! D29 D(17,2,7,9) -154.5953 -DE/DX = -0.0001 ! ! D30 D(17,2,7,10) -30.3083 -DE/DX = 0.0003 ! ! D31 D(1,2,17,15) -66.9556 -DE/DX = -0.0008 ! ! D32 D(1,2,17,18) 102.0825 -DE/DX = -0.0004 ! ! D33 D(7,2,17,15) 31.7897 -DE/DX = -0.0003 ! ! D34 D(7,2,17,18) -159.1722 -DE/DX = 0.0001 ! ! D35 D(14,2,17,15) -168.6258 -DE/DX = -0.0003 ! ! D36 D(14,2,17,18) 0.4123 -DE/DX = 0.0 ! ! D37 D(10,3,4,1) 63.6529 -DE/DX = -0.0003 ! ! D38 D(10,3,4,6) -162.2117 -DE/DX = -0.0002 ! ! D39 D(10,3,4,22) -51.8649 -DE/DX = -0.0003 ! ! D40 D(13,3,4,1) 179.2656 -DE/DX = 0.0 ! ! D41 D(13,3,4,6) -46.599 -DE/DX = 0.0 ! ! D42 D(13,3,4,22) 63.7477 -DE/DX = 0.0 ! ! D43 D(15,3,4,1) -58.3919 -DE/DX = 0.0002 ! ! D44 D(15,3,4,6) 75.7434 -DE/DX = 0.0003 ! ! D45 D(15,3,4,22) -173.9098 -DE/DX = 0.0002 ! ! D46 D(4,3,10,7) -68.1316 -DE/DX = -0.0008 ! ! D47 D(4,3,10,11) 170.7841 -DE/DX = -0.0005 ! ! D48 D(4,3,10,12) 56.1532 -DE/DX = -0.0004 ! ! D49 D(13,3,10,7) -168.8062 -DE/DX = -0.0003 ! ! D50 D(13,3,10,11) 70.1096 -DE/DX = 0.0 ! ! D51 D(13,3,10,12) -44.5214 -DE/DX = 0.0 ! ! D52 D(15,3,10,7) 30.3362 -DE/DX = -0.0003 ! ! D53 D(15,3,10,11) -90.748 -DE/DX = 0.0001 ! ! D54 D(15,3,10,12) 154.621 -DE/DX = 0.0001 ! ! D55 D(4,3,15,16) -102.0692 -DE/DX = 0.0004 ! ! D56 D(4,3,15,17) 66.9629 -DE/DX = 0.0008 ! ! D57 D(10,3,15,16) 159.1771 -DE/DX = -0.0001 ! ! D58 D(10,3,15,17) -31.7908 -DE/DX = 0.0003 ! ! D59 D(13,3,15,16) -0.4087 -DE/DX = 0.0 ! ! D60 D(13,3,15,17) 168.6233 -DE/DX = 0.0003 ! ! D61 D(1,4,22,19) -0.7251 -DE/DX = 0.0001 ! ! D62 D(3,4,22,19) 113.4514 -DE/DX = -0.0007 ! ! D63 D(6,4,22,19) -159.9824 -DE/DX = 0.0 ! ! D64 D(2,7,10,3) -0.0184 -DE/DX = 0.0 ! ! D65 D(2,7,10,11) 119.9511 -DE/DX = -0.0002 ! ! D66 D(2,7,10,12) -124.0197 -DE/DX = -0.0002 ! ! D67 D(8,7,10,3) -119.9894 -DE/DX = 0.0002 ! ! D68 D(8,7,10,11) -0.0199 -DE/DX = 0.0 ! ! D69 D(8,7,10,12) 116.0094 -DE/DX = -0.0001 ! ! D70 D(9,7,10,3) 123.9853 -DE/DX = 0.0002 ! ! D71 D(9,7,10,11) -116.0452 -DE/DX = 0.0001 ! ! D72 D(9,7,10,12) -0.016 -DE/DX = 0.0 ! ! D73 D(3,15,17,2) -0.0058 -DE/DX = 0.0 ! ! D74 D(3,15,17,18) -169.3652 -DE/DX = -0.0003 ! ! D75 D(16,15,17,2) 169.3477 -DE/DX = 0.0003 ! ! D76 D(16,15,17,18) -0.0117 -DE/DX = 0.0 ! ! D77 D(20,19,22,4) 117.4639 -DE/DX = -0.0001 ! ! D78 D(21,19,22,4) -115.801 -DE/DX = 0.0 ! ! D79 D(23,19,22,4) 1.1632 -DE/DX = -0.0002 ! ! D80 D(20,19,23,1) -117.48 -DE/DX = 0.0001 ! ! D81 D(21,19,23,1) 115.7863 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 18:07:03 2018.