Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7428. 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 17-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\endo_TS_optfreq2_631G(d).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.08087 0.7715 -0.5742 C 2.08123 -0.77106 -0.57421 H 2.01821 1.15725 -1.60852 H 3.05436 1.13731 -0.18246 H 2.01903 -1.15682 -1.60855 H 3.05479 -1.13642 -0.1822 C 0.60024 0.70372 1.45261 H 0.1384 1.24897 2.27043 C 0.9903 1.35663 0.29109 H 0.83585 2.43004 0.18921 C 0.6004 -0.70423 1.45241 H 0.13859 -1.2498 2.27004 C 0.99078 -1.35673 0.29082 H 0.83638 -2.43007 0.18844 C -2.40395 -0.00027 0.32815 C -0.62248 -0.69943 -0.9561 C -0.62254 0.69992 -0.95566 H -2.23762 -0.00058 1.41333 H -0.2951 -1.41392 -1.68694 H -0.29542 1.41481 -1.68626 H -3.44951 -0.00028 -0.00435 O -1.74931 1.1642 -0.24352 O -1.74907 -1.16431 -0.24419 Add virtual bond connecting atoms C16 and C13 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C9 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5426 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1057 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1113 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.5101 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.1057 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1113 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.5101 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.086 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.3884 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.408 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0892 calculate D2E/DX2 analytically ! ! R12 R(9,17) 2.1417 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.086 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.3883 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(13,16) 2.1423 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0979 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0972 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4531 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4531 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3993 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0732 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4114 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0732 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4115 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.4187 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.2065 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 112.8081 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 105.341 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 111.0944 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 107.6437 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 110.4192 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 109.2058 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 112.8091 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 105.3411 calculate D2E/DX2 analytically ! ! A11 A(5,2,13) 111.0969 calculate D2E/DX2 analytically ! ! A12 A(6,2,13) 107.6399 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 120.8889 calculate D2E/DX2 analytically ! ! A14 A(8,7,11) 120.147 calculate D2E/DX2 analytically ! ! A15 A(9,7,11) 118.0423 calculate D2E/DX2 analytically ! ! A16 A(1,9,7) 120.0033 calculate D2E/DX2 analytically ! ! A17 A(1,9,10) 115.5087 calculate D2E/DX2 analytically ! ! A18 A(1,9,17) 95.2485 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 120.1227 calculate D2E/DX2 analytically ! ! A20 A(7,9,17) 97.5412 calculate D2E/DX2 analytically ! ! A21 A(10,9,17) 98.1028 calculate D2E/DX2 analytically ! ! A22 A(7,11,12) 120.1457 calculate D2E/DX2 analytically ! ! A23 A(7,11,13) 118.0431 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 120.8899 calculate D2E/DX2 analytically ! ! A25 A(2,13,11) 120.0039 calculate D2E/DX2 analytically ! ! A26 A(2,13,14) 115.5124 calculate D2E/DX2 analytically ! ! A27 A(2,13,16) 95.2424 calculate D2E/DX2 analytically ! ! A28 A(11,13,14) 120.1271 calculate D2E/DX2 analytically ! ! A29 A(11,13,16) 97.5296 calculate D2E/DX2 analytically ! ! A30 A(14,13,16) 98.0992 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.3554 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.7145 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.7129 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.0667 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.0662 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.4976 calculate D2E/DX2 analytically ! ! A37 A(13,16,17) 107.8588 calculate D2E/DX2 analytically ! ! A38 A(13,16,19) 87.8447 calculate D2E/DX2 analytically ! ! A39 A(13,16,23) 101.9143 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 131.7572 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 109.2184 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 111.5726 calculate D2E/DX2 analytically ! ! A43 A(9,17,16) 107.8653 calculate D2E/DX2 analytically ! ! A44 A(9,17,20) 87.8508 calculate D2E/DX2 analytically ! ! A45 A(9,17,22) 101.9228 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 131.7495 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 109.2161 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 111.5713 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 107.13 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 107.1307 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 0.016 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 115.3963 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) -124.9594 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) -115.3643 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) 0.0161 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,13) 119.6604 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,5) 124.9868 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,6) -119.6328 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,13) 0.0115 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,7) 33.7121 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,10) -169.7064 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,17) -68.1307 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,7) 158.3142 calculate D2E/DX2 analytically ! ! D14 D(3,1,9,10) -45.1042 calculate D2E/DX2 analytically ! ! D15 D(3,1,9,17) 56.4715 calculate D2E/DX2 analytically ! ! D16 D(4,1,9,7) -86.8351 calculate D2E/DX2 analytically ! ! D17 D(4,1,9,10) 69.7464 calculate D2E/DX2 analytically ! ! D18 D(4,1,9,17) 171.3221 calculate D2E/DX2 analytically ! ! D19 D(1,2,13,11) -33.7272 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) 169.6677 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,16) 68.0984 calculate D2E/DX2 analytically ! ! D22 D(5,2,13,11) -158.3329 calculate D2E/DX2 analytically ! ! D23 D(5,2,13,14) 45.0621 calculate D2E/DX2 analytically ! ! D24 D(5,2,13,16) -56.5073 calculate D2E/DX2 analytically ! ! D25 D(6,2,13,11) 86.8171 calculate D2E/DX2 analytically ! ! D26 D(6,2,13,14) -69.7879 calculate D2E/DX2 analytically ! ! D27 D(6,2,13,16) -171.3573 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,1) 155.5331 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) 0.0339 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,17) -103.9228 calculate D2E/DX2 analytically ! ! D31 D(11,7,9,1) -35.4395 calculate D2E/DX2 analytically ! ! D32 D(11,7,9,10) 169.0613 calculate D2E/DX2 analytically ! ! D33 D(11,7,9,17) 65.1047 calculate D2E/DX2 analytically ! ! D34 D(8,7,11,12) 0.0063 calculate D2E/DX2 analytically ! ! D35 D(8,7,11,13) 169.1213 calculate D2E/DX2 analytically ! ! D36 D(9,7,11,12) -169.1056 calculate D2E/DX2 analytically ! ! D37 D(9,7,11,13) 0.0094 calculate D2E/DX2 analytically ! ! D38 D(1,9,17,16) 63.982 calculate D2E/DX2 analytically ! ! D39 D(1,9,17,20) -69.4905 calculate D2E/DX2 analytically ! ! D40 D(1,9,17,22) 178.9106 calculate D2E/DX2 analytically ! ! D41 D(7,9,17,16) -57.2628 calculate D2E/DX2 analytically ! ! D42 D(7,9,17,20) 169.2646 calculate D2E/DX2 analytically ! ! D43 D(7,9,17,22) 57.6658 calculate D2E/DX2 analytically ! ! D44 D(10,9,17,16) -179.2807 calculate D2E/DX2 analytically ! ! D45 D(10,9,17,20) 47.2468 calculate D2E/DX2 analytically ! ! D46 D(10,9,17,22) -64.3521 calculate D2E/DX2 analytically ! ! D47 D(7,11,13,2) 35.4321 calculate D2E/DX2 analytically ! ! D48 D(7,11,13,14) -169.0443 calculate D2E/DX2 analytically ! ! D49 D(7,11,13,16) -65.098 calculate D2E/DX2 analytically ! ! D50 D(12,11,13,2) -155.5375 calculate D2E/DX2 analytically ! ! D51 D(12,11,13,14) -0.014 calculate D2E/DX2 analytically ! ! D52 D(12,11,13,16) 103.9324 calculate D2E/DX2 analytically ! ! D53 D(2,13,16,17) -63.9907 calculate D2E/DX2 analytically ! ! D54 D(2,13,16,19) 69.486 calculate D2E/DX2 analytically ! ! D55 D(2,13,16,23) -178.9156 calculate D2E/DX2 analytically ! ! D56 D(11,13,16,17) 57.2514 calculate D2E/DX2 analytically ! ! D57 D(11,13,16,19) -169.2719 calculate D2E/DX2 analytically ! ! D58 D(11,13,16,23) -57.6735 calculate D2E/DX2 analytically ! ! D59 D(14,13,16,17) 179.2701 calculate D2E/DX2 analytically ! ! D60 D(14,13,16,19) -47.2532 calculate D2E/DX2 analytically ! ! D61 D(14,13,16,23) 64.3452 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 108.2309 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -124.6456 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -8.7446 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -108.235 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 124.6429 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 8.7416 calculate D2E/DX2 analytically ! ! D68 D(13,16,17,9) 0.0068 calculate D2E/DX2 analytically ! ! D69 D(13,16,17,20) 103.5906 calculate D2E/DX2 analytically ! ! D70 D(13,16,17,22) -110.005 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,9) -103.5657 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.018 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 146.4225 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,9) 110.0066 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -146.4097 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0052 calculate D2E/DX2 analytically ! ! D77 D(13,16,23,15) 108.3977 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -5.523 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -159.19 calculate D2E/DX2 analytically ! ! D80 D(9,17,22,15) -108.3999 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 5.5313 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 159.1779 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.080871 0.771502 -0.574197 2 6 0 2.081226 -0.771062 -0.574213 3 1 0 2.018211 1.157248 -1.608519 4 1 0 3.054364 1.137307 -0.182455 5 1 0 2.019032 -1.156824 -1.608552 6 1 0 3.054789 -1.136417 -0.182201 7 6 0 0.600238 0.703723 1.452608 8 1 0 0.138401 1.248973 2.270429 9 6 0 0.990299 1.356633 0.291094 10 1 0 0.835854 2.430036 0.189214 11 6 0 0.600397 -0.704232 1.452410 12 1 0 0.138585 -1.249798 2.270042 13 6 0 0.990782 -1.356725 0.290821 14 1 0 0.836376 -2.430067 0.188442 15 6 0 -2.403954 -0.000268 0.328148 16 6 0 -0.622475 -0.699428 -0.956096 17 6 0 -0.622542 0.699915 -0.955656 18 1 0 -2.237623 -0.000577 1.413332 19 1 0 -0.295103 -1.413924 -1.686940 20 1 0 -0.295421 1.414811 -1.686259 21 1 0 -3.449511 -0.000280 -0.004350 22 8 0 -1.749305 1.164202 -0.243523 23 8 0 -1.749072 -1.164307 -0.244189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542564 0.000000 3 H 1.105689 2.189096 0.000000 4 H 1.111289 2.177692 1.762858 0.000000 5 H 2.189099 1.105684 2.314072 2.892871 0.000000 6 H 2.177690 1.111298 2.893057 2.273724 1.762863 7 C 2.510937 2.911412 3.403943 2.980631 3.852961 8 H 3.477508 3.993382 4.311419 3.812079 4.936712 9 C 1.510117 2.542826 2.169075 2.129018 3.314274 10 H 2.209887 3.518636 2.499960 2.594431 4.182994 11 C 2.911482 2.510881 3.852868 3.476493 3.403947 12 H 3.993473 3.477474 4.936608 4.496085 4.311405 13 C 2.542813 1.510084 3.314086 3.271476 2.169073 14 H 3.518584 2.209885 4.182658 4.217012 2.499802 15 C 4.639344 4.639528 4.964480 5.598931 4.965001 16 C 3.101219 2.731477 3.293345 4.182255 2.759070 17 C 2.731131 3.101553 2.758434 3.782696 3.294187 18 H 4.816198 4.816268 5.346425 5.643265 5.346756 19 H 3.414606 2.701550 3.459552 4.471150 2.329692 20 H 2.701350 3.415134 2.329222 3.682322 3.460641 21 H 5.612976 5.613190 5.814569 6.605014 5.815154 22 O 3.864428 4.304366 4.007173 4.804132 4.631504 23 O 4.304036 3.864549 4.630706 5.326747 4.007512 6 7 8 9 10 6 H 0.000000 7 C 3.476138 0.000000 8 H 4.495642 1.086012 0.000000 9 C 3.271303 1.388364 2.157565 0.000000 10 H 4.216777 2.152170 2.492550 1.089232 0.000000 11 C 2.980399 1.407955 2.167396 2.397466 3.387439 12 H 3.811902 2.167387 2.498771 3.381588 4.284531 13 C 2.128946 2.397440 3.381577 2.713358 3.791291 14 H 2.594660 3.387406 4.284527 3.791217 4.860103 15 C 5.599033 3.284080 3.434622 3.655613 4.052411 16 C 3.783139 3.043964 3.845213 2.895498 3.637582 17 C 4.182477 2.700915 3.359780 2.141710 2.535935 18 H 5.643180 2.924215 2.818063 3.677080 4.105192 19 H 3.682801 3.891378 4.789542 3.638800 4.424370 20 H 4.471561 3.340709 3.983853 2.359319 2.414097 21 H 6.605177 4.361057 4.428133 4.651926 4.930340 22 O 5.326906 2.934153 3.144928 2.797905 2.910781 23 O 4.804342 3.447885 3.963556 3.761093 4.448481 11 12 13 14 15 11 C 0.000000 12 H 1.086018 0.000000 13 C 1.388321 2.157542 0.000000 14 H 2.152163 2.492590 1.089213 0.000000 15 C 3.284152 3.434644 3.655900 4.052552 0.000000 16 C 2.701174 3.360072 2.142298 2.536400 2.304729 17 C 3.044009 3.845234 2.895909 3.637883 2.304742 18 H 2.924212 2.817955 3.677196 4.105149 1.097857 19 H 3.340823 3.984059 2.359727 2.414508 3.241335 20 H 3.891539 4.789658 3.639310 4.424766 3.241326 21 H 4.361130 4.428158 4.652233 4.930503 1.097153 22 O 3.447946 3.963525 3.761472 4.448720 1.453053 23 O 2.934301 3.145142 2.798224 2.910989 1.453075 16 17 18 19 20 16 C 0.000000 17 C 1.399343 0.000000 18 H 2.951489 2.951488 0.000000 19 H 1.073224 2.260599 3.922068 0.000000 20 H 2.260555 1.073250 3.922109 2.828735 0.000000 21 H 3.063782 3.063823 1.865072 3.844449 3.844422 22 O 2.291424 1.411485 2.083347 3.293158 2.063509 23 O 1.411434 2.291414 2.083345 2.063459 3.293101 21 22 23 21 H 0.000000 22 O 2.074590 0.000000 23 O 2.074602 2.328509 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.080871 0.771502 -0.574197 2 6 0 2.081226 -0.771062 -0.574213 3 1 0 2.018211 1.157248 -1.608519 4 1 0 3.054364 1.137308 -0.182455 5 1 0 2.019032 -1.156824 -1.608552 6 1 0 3.054789 -1.136416 -0.182201 7 6 0 0.600238 0.703723 1.452608 8 1 0 0.138401 1.248973 2.270429 9 6 0 0.990299 1.356633 0.291094 10 1 0 0.835854 2.430036 0.189214 11 6 0 0.600397 -0.704232 1.452410 12 1 0 0.138585 -1.249798 2.270042 13 6 0 0.990782 -1.356725 0.290821 14 1 0 0.836377 -2.430067 0.188442 15 6 0 -2.403954 -0.000268 0.328148 16 6 0 -0.622475 -0.699428 -0.956096 17 6 0 -0.622542 0.699915 -0.955656 18 1 0 -2.237623 -0.000577 1.413332 19 1 0 -0.295103 -1.413924 -1.686940 20 1 0 -0.295421 1.414811 -1.686259 21 1 0 -3.449511 -0.000281 -0.004350 22 8 0 -1.749305 1.164202 -0.243523 23 8 0 -1.749072 -1.164307 -0.244189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533652 1.0814496 0.9943020 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.932276288496 1.457928256967 -1.085075099370 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.932276288496 1.457928256967 -1.085075099370 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.932276288496 1.457928256967 -1.085075099370 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.932276288496 1.457928256967 -1.085075099370 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.932947640775 -1.457095245367 -1.085105334988 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 3.932947640775 -1.457095245367 -1.085105334988 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 3.932947640775 -1.457095245367 -1.085105334988 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.932947640775 -1.457095245367 -1.085105334988 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 3.813865924101 2.186882533533 -3.039660412589 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 3.813865924101 2.186882533533 -3.039660412589 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 5.771911332326 2.149199840236 -0.344790004621 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 5.771911332326 2.149199840236 -0.344790004621 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 3.815418138580 -2.186079797980 -3.039722773551 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 3.815418138580 -2.186079797980 -3.039722773551 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 5.772715202192 -2.147515821396 -0.344310014183 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 5.772715202192 -2.147515821396 -0.344310014183 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 17 S 6 bf 39 - 39 1.134285437131 1.329844029959 2.745031275393 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 18 SP 3 bf 40 - 43 1.134285437131 1.329844029959 2.745031275393 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 19 SP 1 bf 44 - 47 1.134285437131 1.329844029959 2.745031275393 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 20 D 1 bf 48 - 53 1.134285437131 1.329844029959 2.745031275393 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 0.261539812539 2.360217054366 4.290488991116 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 0.261539812539 2.360217054366 4.290488991116 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 23 S 6 bf 56 - 56 1.871393690831 2.563665245688 0.550087915881 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 24 SP 3 bf 57 - 60 1.871393690831 2.563665245688 0.550087915881 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 25 SP 1 bf 61 - 64 1.871393690831 2.563665245688 0.550087915881 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 26 D 1 bf 65 - 70 1.871393690831 2.563665245688 0.550087915881 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 1.579534590656 4.592102895894 0.357562617462 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 1.579534590656 4.592102895894 0.357562617462 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 1.134586359499 -1.330805327417 2.744657109619 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 30 SP 3 bf 74 - 77 1.134586359499 -1.330805327417 2.744657109619 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 31 SP 1 bf 78 - 81 1.134586359499 -1.330805327417 2.744657109619 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 1.134586359499 -1.330805327417 2.744657109619 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 0.261888331280 -2.361775804371 4.289757667103 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 0.261888331280 -2.361775804371 4.289757667103 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 1.872307307171 -2.563838274630 0.549572020646 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 36 SP 3 bf 91 - 94 1.872307307171 -2.563838274630 0.549572020646 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 37 SP 1 bf 95 - 98 1.872307307171 -2.563838274630 0.549572020646 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 1.872307307171 -2.563838274630 0.549572020646 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.580522601458 -4.592160751552 0.356103748888 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.580522601458 -4.592160751552 0.356103748888 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.542814465514 -0.000507132851 0.620109828009 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.542814465514 -0.000507132851 0.620109828009 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.542814465514 -0.000507132851 0.620109828009 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.542814465514 -0.000507132851 0.620109828009 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.176306817630 -1.321727479055 -1.806759619793 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.176306817630 -1.321727479055 -1.806759619793 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.176306817630 -1.321727479055 -1.806759619793 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.176306817630 -1.321727479055 -1.806759619793 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.176433882406 1.322647556894 -1.805928140294 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -1.176433882406 1.322647556894 -1.805928140294 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -1.176433882406 1.322647556894 -1.805928140294 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.176433882406 1.322647556894 -1.805928140294 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.228494428005 -0.001091004367 2.670810391798 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -4.228494428005 -0.001091004367 2.670810391798 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.557663162693 -2.671929136090 -3.187854625656 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.557663162693 -2.671929136090 -3.187854625656 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.558265011582 2.673605316315 -3.186567722159 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.558265011582 2.673605316315 -3.186567722159 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.518630851831 -0.000530148129 -0.008220331723 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.518630851831 -0.000530148129 -0.008220331723 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.305707519416 2.200022469093 -0.460191800104 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.305707519416 2.200022469093 -0.460191800104 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.305707519416 2.200022469093 -0.460191800104 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.305707519416 2.200022469093 -0.460191800104 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.305266459227 -2.200221838791 -0.461450357709 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.305266459227 -2.200221838791 -0.461450357709 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.305266459227 -2.200221838791 -0.461450357709 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.305266459227 -2.200221838791 -0.461450357709 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6059799482 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.75D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485116192 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-01 1.11D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-02 2.46D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 6.23D-05 1.04D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 9.67D-08 4.21D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.29D-10 1.41D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.24D-14 4.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 389 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18712 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75777 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42538 -0.41044 -0.39915 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36042 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27335 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00592 0.01910 0.07806 0.10110 0.10698 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13654 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17746 0.18604 0.19400 Alpha virt. eigenvalues -- 0.20106 0.20491 0.24264 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31326 0.32775 0.36082 0.43473 Alpha virt. eigenvalues -- 0.46752 0.47746 0.49765 0.50620 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58340 0.60443 0.64147 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68821 0.70220 0.72662 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77590 0.80107 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84877 0.86325 0.86489 0.88051 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89326 0.90782 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98251 1.02986 Alpha virt. eigenvalues -- 1.06448 1.08626 1.12204 1.14491 1.14720 Alpha virt. eigenvalues -- 1.19660 1.22469 1.23177 1.24549 1.29745 Alpha virt. eigenvalues -- 1.34490 1.37464 1.43125 1.44013 1.46357 Alpha virt. eigenvalues -- 1.47633 1.48044 1.54389 1.58077 1.63308 Alpha virt. eigenvalues -- 1.65281 1.65747 1.71053 1.72673 1.75629 Alpha virt. eigenvalues -- 1.76378 1.78710 1.85412 1.86717 1.89051 Alpha virt. eigenvalues -- 1.90425 1.93703 1.97111 1.98522 1.99431 Alpha virt. eigenvalues -- 2.01700 2.02782 2.02906 2.07053 2.09494 Alpha virt. eigenvalues -- 2.12022 2.15212 2.17240 2.19875 2.24159 Alpha virt. eigenvalues -- 2.24887 2.28818 2.29745 2.31931 2.32812 Alpha virt. eigenvalues -- 2.36712 2.40700 2.41054 2.44796 2.45853 Alpha virt. eigenvalues -- 2.46222 2.51505 2.54843 2.59471 2.63290 Alpha virt. eigenvalues -- 2.65853 2.68554 2.69546 2.70090 2.73518 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85338 2.86958 2.93931 Alpha virt. eigenvalues -- 3.12534 3.13298 4.01601 4.11846 4.15137 Alpha virt. eigenvalues -- 4.24721 4.28718 4.38999 4.42131 4.46474 Alpha virt. eigenvalues -- 4.52190 4.64571 4.89269 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00007 0.00004 2 2S -0.00005 0.00013 -0.00005 -0.00012 0.00011 3 2PX 0.00001 -0.00001 0.00001 0.00014 -0.00013 4 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 5 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 6 3S 0.00045 -0.00090 0.00014 0.00028 0.00032 7 3PX -0.00025 0.00045 -0.00023 -0.00037 0.00039 8 3PY -0.00015 0.00001 -0.00017 0.00004 -0.00019 9 3PZ 0.00003 -0.00012 0.00008 -0.00035 0.00053 10 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 11 4YY 0.00000 0.00003 -0.00003 -0.00006 0.00005 12 4ZZ 0.00000 0.00003 -0.00001 -0.00003 0.00003 13 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00001 14 4XZ -0.00001 0.00002 -0.00002 0.00002 -0.00001 15 4YZ 0.00000 -0.00001 -0.00001 0.00003 -0.00006 16 2 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00004 17 2S 0.00014 0.00000 -0.00005 -0.00012 -0.00011 18 2PX -0.00001 0.00001 0.00001 0.00013 0.00014 19 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 20 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 21 3S -0.00100 0.00010 0.00014 0.00028 -0.00031 22 3PX 0.00051 -0.00008 -0.00022 -0.00036 -0.00040 23 3PY -0.00006 0.00014 0.00017 -0.00004 -0.00019 24 3PZ -0.00012 -0.00001 0.00008 -0.00035 -0.00053 25 4XX 0.00001 0.00000 0.00000 -0.00004 -0.00002 26 4YY 0.00003 0.00001 -0.00003 -0.00006 -0.00005 27 4ZZ 0.00003 0.00001 -0.00001 -0.00003 -0.00003 28 4XY -0.00001 -0.00001 -0.00001 0.00003 -0.00001 29 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 30 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 31 3 H 1S -0.00003 0.00006 -0.00002 -0.00005 0.00005 32 2S 0.00001 -0.00003 0.00006 -0.00037 0.00026 33 4 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 34 2S 0.00006 -0.00008 0.00008 0.00039 -0.00042 35 5 H 1S 0.00007 0.00000 -0.00002 -0.00005 -0.00005 36 2S -0.00003 0.00000 0.00006 -0.00037 -0.00027 37 6 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 38 2S -0.00010 0.00003 0.00008 0.00039 0.00043 39 7 C 1S -0.00002 0.00002 -0.00006 -0.00014 0.00016 40 2S -0.00007 0.00004 -0.00013 -0.00024 0.00048 41 2PX 0.00003 -0.00005 0.00009 0.00004 0.00000 42 2PY 0.00000 0.00002 0.00002 0.00005 0.00004 43 2PZ 0.00001 -0.00003 -0.00001 0.00016 -0.00016 44 3S 0.00078 -0.00049 0.00131 -0.00003 -0.00142 45 3PX -0.00005 0.00004 -0.00006 -0.00006 0.00032 46 3PY -0.00023 0.00017 0.00025 -0.00032 0.00161 47 3PZ -0.00024 0.00019 -0.00036 -0.00015 -0.00004 48 4XX -0.00005 0.00006 -0.00011 -0.00014 0.00018 49 4YY -0.00003 0.00005 -0.00006 -0.00013 0.00015 50 4ZZ -0.00002 0.00003 -0.00004 -0.00011 0.00011 51 4XY 0.00002 0.00000 -0.00002 0.00006 -0.00008 52 4XZ 0.00000 0.00002 -0.00002 0.00006 -0.00005 53 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 54 8 H 1S -0.00002 0.00002 -0.00003 0.00008 0.00000 55 2S 0.00002 -0.00002 -0.00023 -0.00002 -0.00006 56 9 C 1S 0.00000 -0.00001 0.00005 -0.00007 0.00019 57 2S 0.00004 -0.00010 0.00017 -0.00048 0.00101 58 2PX 0.00001 -0.00007 -0.00002 0.00004 0.00003 59 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 60 2PZ 0.00000 0.00002 0.00000 -0.00005 0.00014 61 3S -0.00046 0.00083 -0.00123 0.00204 -0.00437 62 3PX 0.00003 0.00026 0.00029 -0.00111 0.00154 63 3PY 0.00022 -0.00029 0.00060 -0.00032 0.00116 64 3PZ -0.00002 -0.00034 -0.00042 -0.00013 -0.00011 65 4XX -0.00002 0.00004 0.00004 -0.00004 0.00007 66 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 67 4ZZ 0.00000 0.00002 0.00005 -0.00011 0.00018 68 4XY 0.00000 -0.00002 -0.00004 0.00010 -0.00017 69 4XZ 0.00001 0.00000 0.00003 0.00010 -0.00014 70 4YZ 0.00000 0.00002 0.00001 0.00001 -0.00004 71 10 H 1S 0.00000 0.00002 0.00001 -0.00011 0.00014 72 2S -0.00004 0.00003 -0.00016 -0.00016 0.00019 73 11 C 1S 0.00003 -0.00001 -0.00006 -0.00014 -0.00016 74 2S 0.00007 -0.00005 -0.00013 -0.00024 -0.00048 75 2PX -0.00006 0.00000 0.00009 0.00004 0.00000 76 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00004 77 2PZ -0.00003 0.00000 -0.00001 0.00016 0.00016 78 3S -0.00074 0.00056 0.00131 -0.00005 0.00142 79 3PX 0.00005 -0.00003 -0.00006 -0.00006 -0.00032 80 3PY -0.00024 0.00015 -0.00025 0.00030 0.00161 81 3PZ 0.00026 -0.00015 -0.00036 -0.00015 0.00004 82 4XX 0.00007 -0.00002 -0.00011 -0.00013 -0.00018 83 4YY 0.00006 -0.00001 -0.00006 -0.00012 -0.00015 84 4ZZ 0.00004 -0.00001 -0.00004 -0.00011 -0.00011 85 4XY 0.00001 -0.00001 0.00002 -0.00006 -0.00008 86 4XZ 0.00002 0.00000 -0.00002 0.00006 0.00005 87 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00002 88 12 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 89 2S -0.00003 0.00001 -0.00023 -0.00002 0.00006 90 13 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 91 2S -0.00010 0.00000 0.00017 -0.00047 -0.00102 92 2PX -0.00007 -0.00002 -0.00002 0.00005 -0.00003 93 2PY 0.00001 -0.00001 0.00004 -0.00005 -0.00009 94 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00014 95 3S 0.00094 -0.00014 -0.00123 0.00198 0.00439 96 3PX 0.00023 0.00012 0.00029 -0.00109 -0.00155 97 3PY 0.00035 -0.00010 -0.00060 0.00030 0.00117 98 3PZ -0.00031 -0.00014 -0.00042 -0.00013 0.00011 99 4XX 0.00005 -0.00001 0.00004 -0.00004 -0.00007 100 4YY 0.00001 -0.00001 0.00004 -0.00019 -0.00026 101 4ZZ 0.00001 0.00001 0.00005 -0.00011 -0.00018 102 4XY 0.00002 0.00001 0.00004 -0.00010 -0.00017 103 4XZ -0.00001 0.00001 0.00003 0.00010 0.00014 104 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 105 14 H 1S 0.00002 0.00000 0.00001 -0.00010 -0.00014 106 2S 0.00004 -0.00002 -0.00016 -0.00016 -0.00019 107 15 C 1S 0.00001 0.00002 0.99308 0.00003 0.00000 108 2S 0.00016 0.00023 0.04856 -0.00063 0.00000 109 2PX 0.00010 0.00015 0.00075 0.00005 0.00000 110 2PY -0.00033 0.00023 0.00000 0.00000 0.00012 111 2PZ -0.00010 -0.00015 -0.00055 -0.00008 0.00000 112 3S -0.00155 -0.00225 -0.01419 0.00283 0.00002 113 3PX -0.00033 -0.00047 -0.00099 0.00136 0.00001 114 3PY 0.00089 -0.00061 0.00000 0.00000 0.00018 115 3PZ 0.00033 0.00049 0.00022 -0.00067 0.00000 116 4XX 0.00008 0.00011 -0.00869 0.00008 0.00000 117 4YY 0.00025 0.00036 -0.00878 -0.00001 0.00000 118 4ZZ 0.00007 0.00010 -0.00871 -0.00005 0.00000 119 4XY -0.00014 0.00010 0.00000 0.00000 0.00000 120 4XZ -0.00006 -0.00009 0.00003 -0.00022 0.00000 121 4YZ 0.00014 -0.00010 0.00000 0.00000 0.00002 122 16 C 1S 0.00000 -0.00001 -0.00015 0.69773 0.70677 123 2S 0.00023 0.00011 -0.00042 0.03448 0.03603 124 2PX -0.00028 -0.00001 -0.00001 -0.00032 -0.00028 125 2PY -0.00015 -0.00005 -0.00014 -0.00022 0.00013 126 2PZ 0.00017 0.00000 0.00000 0.00053 0.00063 127 3S -0.00208 -0.00024 0.00097 -0.00793 -0.02106 128 3PX 0.00118 -0.00025 -0.00072 -0.00015 0.00040 129 3PY 0.00072 0.00016 0.00052 0.00081 -0.00506 130 3PZ -0.00079 0.00024 0.00075 -0.00101 -0.00367 131 4XX 0.00014 -0.00001 0.00007 -0.00630 -0.00609 132 4YY 0.00011 -0.00008 -0.00004 -0.00634 -0.00576 133 4ZZ 0.00006 -0.00002 -0.00006 -0.00629 -0.00604 134 4XY 0.00009 0.00004 -0.00004 0.00007 -0.00005 135 4XZ -0.00008 0.00000 -0.00015 -0.00017 -0.00015 136 4YZ -0.00006 -0.00004 -0.00001 0.00011 0.00003 137 17 C 1S -0.00001 0.00000 -0.00015 0.70641 -0.69809 138 2S 0.00002 0.00025 -0.00042 0.03492 -0.03560 139 2PX 0.00009 -0.00026 -0.00001 -0.00032 0.00027 140 2PY -0.00001 0.00016 0.00014 0.00022 0.00013 141 2PZ -0.00006 0.00016 0.00000 0.00054 -0.00063 142 3S 0.00052 -0.00203 0.00097 -0.00819 0.02097 143 3PX -0.00065 0.00102 -0.00072 -0.00014 -0.00040 144 3PY 0.00010 -0.00073 -0.00052 -0.00075 -0.00507 145 3PZ 0.00051 -0.00065 0.00075 -0.00106 0.00366 146 4XX -0.00006 0.00013 0.00007 -0.00637 0.00601 147 4YY -0.00012 0.00007 -0.00004 -0.00641 0.00568 148 4ZZ -0.00004 0.00005 -0.00006 -0.00636 0.00597 149 4XY 0.00000 -0.00010 0.00004 -0.00007 -0.00005 150 4XZ 0.00003 -0.00007 -0.00015 -0.00017 0.00015 151 4YZ 0.00001 0.00007 0.00001 -0.00011 0.00003 152 18 H 1S 0.00009 0.00012 -0.00007 -0.00013 0.00000 153 2S 0.00002 0.00002 0.00284 -0.00028 0.00000 154 19 H 1S 0.00009 0.00008 0.00006 -0.00022 -0.00011 155 2S 0.00007 0.00013 0.00034 0.00161 0.00053 156 20 H 1S 0.00004 0.00012 0.00006 -0.00022 0.00011 157 2S 0.00010 0.00011 0.00034 0.00161 -0.00051 158 21 H 1S 0.00009 0.00014 -0.00019 -0.00008 0.00000 159 2S 0.00005 0.00007 0.00242 0.00011 0.00000 160 22 O 1S -0.17934 0.97639 -0.00008 -0.00004 0.00015 161 2S -0.00459 0.02531 -0.00008 0.00002 0.00046 162 2PX -0.00005 0.00024 0.00008 -0.00008 0.00005 163 2PY 0.00017 -0.00084 0.00000 -0.00003 -0.00004 164 2PZ 0.00003 -0.00009 -0.00006 0.00007 -0.00001 165 3S -0.00250 0.01278 0.00171 0.00049 -0.00428 166 3PX -0.00017 0.00035 -0.00059 0.00046 -0.00080 167 3PY -0.00003 -0.00040 0.00011 0.00059 0.00050 168 3PZ 0.00004 -0.00014 0.00043 -0.00024 0.00001 169 4XX 0.00150 -0.00805 -0.00019 -0.00020 0.00042 170 4YY 0.00146 -0.00814 -0.00051 -0.00005 0.00042 171 4ZZ 0.00150 -0.00805 -0.00007 -0.00009 0.00036 172 4XY 0.00001 -0.00001 -0.00017 0.00009 -0.00015 173 4XZ 0.00002 0.00004 0.00017 0.00028 -0.00034 174 4YZ -0.00001 0.00001 0.00018 -0.00005 0.00012 175 23 O 1S 0.97639 0.17935 -0.00008 -0.00004 -0.00015 176 2S 0.02529 0.00471 -0.00008 0.00002 -0.00046 177 2PX 0.00024 0.00004 0.00008 -0.00008 -0.00005 178 2PY 0.00085 0.00014 0.00000 0.00003 -0.00004 179 2PZ -0.00009 0.00000 -0.00006 0.00007 0.00001 180 3S 0.01283 0.00220 0.00171 0.00044 0.00429 181 3PX 0.00039 -0.00003 -0.00059 0.00045 0.00080 182 3PY 0.00036 0.00017 -0.00011 -0.00060 0.00050 183 3PZ -0.00015 -0.00001 0.00043 -0.00024 -0.00002 184 4XX -0.00806 -0.00146 -0.00019 -0.00019 -0.00042 185 4YY -0.00812 -0.00153 -0.00051 -0.00004 -0.00042 186 4ZZ -0.00806 -0.00146 -0.00007 -0.00008 -0.00036 187 4XY 0.00001 -0.00001 0.00017 -0.00008 -0.00015 188 4XZ 0.00003 0.00003 0.00017 0.00028 0.00034 189 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.18713 -10.18712 -10.18683 -10.18667 -10.16897 1 1 C 1S 0.37679 0.01603 0.62991 -0.66878 0.00021 2 2S 0.01853 0.00100 0.03174 -0.03451 -0.00019 3 2PX -0.00015 0.00019 -0.00013 0.00007 -0.00001 4 2PY -0.00006 0.00009 0.00001 0.00004 0.00004 5 2PZ -0.00002 -0.00005 0.00004 0.00000 -0.00012 6 3S 0.00053 -0.00435 -0.01083 0.02238 0.00061 7 3PX -0.00176 0.00148 0.00120 -0.00247 -0.00008 8 3PY -0.00027 0.00014 -0.00111 -0.00324 0.00008 9 3PZ 0.00185 -0.00184 -0.00071 0.00167 0.00048 10 4XX -0.00355 -0.00021 -0.00564 0.00578 -0.00004 11 4YY -0.00365 -0.00026 -0.00590 0.00563 -0.00006 12 4ZZ -0.00358 -0.00017 -0.00559 0.00573 -0.00005 13 4XY 0.00020 -0.00003 -0.00003 0.00009 -0.00001 14 4XZ 0.00012 -0.00001 0.00002 -0.00006 -0.00006 15 4YZ -0.00014 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0.21555 82 4XX -0.01877 83 4YY 0.00145 84 4ZZ 0.00194 85 4XY 0.00682 86 4XZ 0.00540 87 4YZ 0.01181 88 12 H 1S 0.53330 89 2S 0.34519 90 13 C 1S 1.99276 91 2S 0.70021 92 2PX 0.62544 93 2PY 0.72145 94 2PZ 0.68654 95 3S 0.59458 96 3PX 0.30064 97 3PY 0.25806 98 3PZ 0.26730 99 4XX -0.01312 100 4YY 0.01112 101 4ZZ -0.00681 102 4XY 0.00435 103 4XZ 0.00835 104 4YZ 0.00663 105 14 H 1S 0.53324 106 2S 0.33865 107 15 C 1S 1.99201 108 2S 0.71441 109 2PX 0.70980 110 2PY 0.51692 111 2PZ 0.73152 112 3S 0.46943 113 3PX 0.23153 114 3PY 0.10868 115 3PZ 0.24869 116 4XX 0.01212 117 4YY 0.00097 118 4ZZ 0.01387 119 4XY 0.01753 120 4XZ 0.00775 121 4YZ 0.01664 122 16 C 1S 1.99235 123 2S 0.70388 124 2PX 0.59065 125 2PY 0.75211 126 2PZ 0.65206 127 3S 0.49973 128 3PX 0.22997 129 3PY 0.17293 130 3PZ 0.28460 131 4XX -0.00429 132 4YY 0.00768 133 4ZZ -0.00638 134 4XY 0.01189 135 4XZ 0.01191 136 4YZ 0.01306 137 17 C 1S 1.99235 138 2S 0.70387 139 2PX 0.59062 140 2PY 0.75217 141 2PZ 0.65202 142 3S 0.49976 143 3PX 0.22993 144 3PY 0.17298 145 3PZ 0.28460 146 4XX -0.00429 147 4YY 0.00769 148 4ZZ -0.00639 149 4XY 0.01188 150 4XZ 0.01191 151 4YZ 0.01306 152 18 H 1S 0.53879 153 2S 0.31009 154 19 H 1S 0.53160 155 2S 0.30282 156 20 H 1S 0.53159 157 2S 0.30282 158 21 H 1S 0.53920 159 2S 0.31089 160 22 O 1S 1.99239 161 2S 0.89948 162 2PX 0.91391 163 2PY 0.95079 164 2PZ 1.03259 165 3S 1.02314 166 3PX 0.50564 167 3PY 0.56733 168 3PZ 0.59995 169 4XX 0.00218 170 4YY -0.00149 171 4ZZ -0.00787 172 4XY 0.00778 173 4XZ 0.00380 174 4YZ 0.00596 175 23 O 1S 1.99239 176 2S 0.89948 177 2PX 0.91391 178 2PY 0.95087 179 2PZ 1.03252 180 3S 1.02313 181 3PX 0.50562 182 3PY 0.56740 183 3PZ 0.59988 184 4XX 0.00218 185 4YY -0.00149 186 4ZZ -0.00786 187 4XY 0.00778 188 4XZ 0.00380 189 4YZ 0.00596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086130 0.334340 0.359007 0.363282 -0.030674 -0.035449 2 C 0.334340 5.086016 -0.030676 -0.035435 0.359019 0.363293 3 H 0.359007 -0.030676 0.627280 -0.042682 -0.012254 0.004906 4 H 0.363282 -0.035435 -0.042682 0.608931 0.004904 -0.011029 5 H -0.030674 0.359019 -0.012254 0.004904 0.627247 -0.042684 6 H -0.035449 0.363293 0.004906 -0.011029 -0.042684 0.608959 7 C -0.024933 -0.029302 0.004050 -0.006290 0.000770 0.002368 8 H 0.005176 -0.000131 -0.000175 -0.000024 0.000015 0.000005 9 C 0.365883 -0.038507 -0.039167 -0.033015 0.002020 0.002072 10 H -0.051163 0.005493 -0.001363 -0.000899 -0.000179 -0.000119 11 C -0.029304 -0.024942 0.000771 0.002365 0.004050 -0.006296 12 H -0.000131 0.005176 0.000015 0.000005 -0.000175 -0.000024 13 C -0.038512 0.365927 0.002019 0.002073 -0.039144 -0.033040 14 H 0.005494 -0.051167 -0.000179 -0.000119 -0.001369 -0.000895 15 C -0.000034 -0.000034 -0.000011 0.000001 -0.000011 0.000001 16 C -0.012990 -0.025123 0.000642 0.000493 -0.006424 0.002909 17 C -0.025167 -0.012977 -0.006428 0.002911 0.000641 0.000493 18 H -0.000039 -0.000039 -0.000003 0.000002 -0.000003 0.000002 19 H 0.000143 -0.002545 -0.000587 0.000025 0.008621 -0.000343 20 H -0.002552 0.000142 0.008633 -0.000344 -0.000585 0.000025 21 H 0.000005 0.000005 0.000000 0.000000 0.000000 0.000000 22 O 0.000866 0.000257 0.000187 -0.000042 -0.000005 -0.000001 23 O 0.000257 0.000865 -0.000005 -0.000001 0.000186 -0.000042 7 8 9 10 11 12 1 C -0.024933 0.005176 0.365883 -0.051163 -0.029304 -0.000131 2 C -0.029302 -0.000131 -0.038507 0.005493 -0.024942 0.005176 3 H 0.004050 -0.000175 -0.039167 -0.001363 0.000771 0.000015 4 H -0.006290 -0.000024 -0.033015 -0.000899 0.002365 0.000005 5 H 0.000770 0.000015 0.002020 -0.000179 0.004050 -0.000175 6 H 0.002368 0.000005 0.002072 -0.000119 -0.006296 -0.000024 7 C 4.882698 0.368953 0.527967 -0.036892 0.551360 -0.050673 8 H 0.368953 0.612698 -0.050515 -0.007364 -0.050666 -0.007235 9 C 0.527967 -0.050515 5.034233 0.361978 -0.040473 0.005936 10 H -0.036892 -0.007364 0.361978 0.607348 0.006847 -0.000140 11 C 0.551360 -0.050666 -0.040473 0.006847 4.882567 0.368950 12 H -0.050673 -0.007235 0.005936 -0.000140 0.368950 0.612712 13 C -0.040493 0.005937 -0.023544 0.000279 0.528024 -0.050518 14 H 0.006848 -0.000140 0.000278 -0.000004 -0.036896 -0.007364 15 C -0.000107 -0.000235 0.000364 -0.000118 -0.000110 -0.000235 16 C -0.036092 0.000523 -0.012656 0.001640 -0.021672 0.000658 17 C -0.021726 0.000657 0.159142 -0.014504 -0.036062 0.000524 18 H -0.000766 0.001127 0.001404 -0.000006 -0.000761 0.001128 19 H 0.001387 0.000013 0.002269 -0.000062 0.000168 -0.000176 20 H 0.000172 -0.000176 -0.034859 -0.000547 0.001386 0.000013 21 H 0.000462 -0.000005 -0.000134 0.000001 0.000462 -0.000005 22 O 0.003096 0.000095 -0.032991 0.001670 0.002952 -0.000046 23 O 0.002958 -0.000046 -0.000167 -0.000020 0.003093 0.000093 13 14 15 16 17 18 1 C -0.038512 0.005494 -0.000034 -0.012990 -0.025167 -0.000039 2 C 0.365927 -0.051167 -0.000034 -0.025123 -0.012977 -0.000039 3 H 0.002019 -0.000179 -0.000011 0.000642 -0.006428 -0.000003 4 H 0.002073 -0.000119 0.000001 0.000493 0.002911 0.000002 5 H -0.039144 -0.001369 -0.000011 -0.006424 0.000641 -0.000003 6 H -0.033040 -0.000895 0.000001 0.002909 0.000493 0.000002 7 C -0.040493 0.006848 -0.000107 -0.036092 -0.021726 -0.000766 8 H 0.005937 -0.000140 -0.000235 0.000523 0.000657 0.001127 9 C -0.023544 0.000278 0.000364 -0.012656 0.159142 0.001404 10 H 0.000279 -0.000004 -0.000118 0.001640 -0.014504 -0.000006 11 C 0.528024 -0.036896 -0.000110 -0.021672 -0.036062 -0.000761 12 H -0.050518 -0.007364 -0.000235 0.000658 0.000524 0.001128 13 C 5.034129 0.361983 0.000365 0.159074 -0.012636 0.001402 14 H 0.361983 0.607342 -0.000118 -0.014488 0.001637 -0.000006 15 C 0.000365 -0.000118 4.669253 -0.053337 -0.053340 0.361531 16 C 0.159074 -0.014488 -0.053337 4.931975 0.471486 0.003751 17 C -0.012636 0.001637 -0.053340 0.471486 4.932040 0.003748 18 H 0.001402 -0.000006 0.361531 0.003751 0.003748 0.626090 19 H -0.034818 -0.000543 0.005552 0.367986 -0.040676 -0.000345 20 H 0.002269 -0.000062 0.005551 -0.040671 0.367979 -0.000345 21 H -0.000134 0.000001 0.355659 0.004157 0.004159 -0.059682 22 O -0.000165 -0.000020 0.250647 -0.036303 0.226588 -0.044658 23 O -0.032970 0.001670 0.250632 0.226606 -0.036307 -0.044658 19 20 21 22 23 1 C 0.000143 -0.002552 0.000005 0.000866 0.000257 2 C -0.002545 0.000142 0.000005 0.000257 0.000865 3 H -0.000587 0.008633 0.000000 0.000187 -0.000005 4 H 0.000025 -0.000344 0.000000 -0.000042 -0.000001 5 H 0.008621 -0.000585 0.000000 -0.000005 0.000186 6 H -0.000343 0.000025 0.000000 -0.000001 -0.000042 7 C 0.001387 0.000172 0.000462 0.003096 0.002958 8 H 0.000013 -0.000176 -0.000005 0.000095 -0.000046 9 C 0.002269 -0.034859 -0.000134 -0.032991 -0.000167 10 H -0.000062 -0.000547 0.000001 0.001670 -0.000020 11 C 0.000168 0.001386 0.000462 0.002952 0.003093 12 H -0.000176 0.000013 -0.000005 -0.000046 0.000093 13 C -0.034818 0.002269 -0.000134 -0.000165 -0.032970 14 H -0.000543 -0.000062 0.000001 -0.000020 0.001670 15 C 0.005552 0.005551 0.355659 0.250647 0.250632 16 C 0.367986 -0.040671 0.004157 -0.036303 0.226606 17 C -0.040676 0.367979 0.004159 0.226588 -0.036307 18 H -0.000345 -0.000345 -0.059682 -0.044658 -0.044658 19 H 0.562659 -0.001619 0.000066 0.002058 -0.034814 20 H -0.001619 0.562687 0.000066 -0.034808 0.002058 21 H 0.000066 0.000066 0.620100 -0.037547 -0.037544 22 O 0.002058 -0.034808 -0.037547 8.234633 -0.040873 23 O -0.034814 0.002058 -0.037544 -0.040873 8.234588 Mulliken charges: 1 1 C -0.269634 2 C -0.269654 3 H 0.126020 4 H 0.144887 5 H 0.126033 6 H 0.144887 7 C -0.105815 8 H 0.121511 9 C -0.157519 10 H 0.128123 11 C -0.105812 12 H 0.121510 13 C -0.157506 14 H 0.128117 15 C 0.208131 16 C 0.087857 17 C 0.087818 18 H 0.151123 19 H 0.165581 20 H 0.165587 21 H 0.149907 22 O -0.495591 23 O -0.495561 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001272 2 C 0.001266 7 C 0.015696 9 C -0.029396 11 C 0.015698 13 C -0.029389 15 C 0.509162 16 C 0.253438 17 C 0.253404 22 O -0.495591 23 O -0.495561 APT charges: 1 1 C -0.945862 2 C -0.945978 3 H 0.407750 4 H 0.558151 5 H 0.407871 6 H 0.558098 7 C -0.497414 8 H 0.489226 9 C -0.482194 10 H 0.466505 11 C -0.497360 12 H 0.489212 13 C -0.482091 14 H 0.466474 15 C -0.524155 16 C -0.353757 17 C -0.353740 18 H 0.304463 19 H 0.483232 20 H 0.483237 21 H 0.634349 22 O -0.333038 23 O -0.332977 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.020038 2 C 0.019991 7 C -0.008189 9 C -0.015689 11 C -0.008148 13 C -0.015617 15 C 0.414657 16 C 0.129475 17 C 0.129497 22 O -0.333038 23 O -0.332977 Electronic spatial extent (au): = 1410.8845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4378 Y= 0.0001 Z= -0.6647 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6254 YY= -66.2823 ZZ= -62.7797 XY= 0.0014 XZ= -3.8732 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0629 YY= -1.7199 ZZ= 1.7828 XY= 0.0014 XZ= -3.8732 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3725 YYY= 0.0030 ZZZ= -3.1503 XYY= 4.3862 XXY= -0.0041 XXZ= 2.3017 XZZ= -9.8004 YZZ= -0.0025 YYZ= -2.9602 XYZ= 0.0044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7007 YYYY= -455.1771 ZZZZ= -374.2007 XXXY= 0.0185 XXXZ= -9.5861 YYYX= -0.0017 YYYZ= -0.0007 ZZZX= -10.5899 ZZZY= 0.0074 XXYY= -266.3789 XXZZ= -239.5837 YYZZ= -133.2988 XXYZ= -0.0027 YYXZ= -2.6230 ZZXY= -0.0016 N-N= 6.586059799482D+02 E-N=-2.482281114222D+03 KE= 4.957891787311D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163907 29.027132 2 O -19.163897 29.027147 3 O -10.286456 15.889739 4 O -10.242682 15.882573 5 O -10.242146 15.893709 6 O -10.187134 15.884063 7 O -10.187121 15.886934 8 O -10.186832 15.885227 9 O -10.186667 15.891346 10 O -10.168970 15.876889 11 O -10.168462 15.886273 12 O -1.082299 2.281184 13 O -0.993385 2.765542 14 O -0.837186 1.387772 15 O -0.757767 1.701616 16 O -0.738126 1.479140 17 O -0.733938 1.508624 18 O -0.638594 1.878899 19 O -0.608258 1.658134 20 O -0.605050 1.474530 21 O -0.588936 1.404254 22 O -0.528067 1.220361 23 O -0.500992 1.094753 24 O -0.491871 1.131501 25 O -0.473673 1.379828 26 O -0.455837 1.073705 27 O -0.443110 1.579180 28 O -0.425377 1.499299 29 O -0.410445 1.463093 30 O -0.399146 1.225077 31 O -0.392706 1.412651 32 O -0.383716 1.619222 33 O -0.360423 1.477991 34 O -0.355803 1.406780 35 O -0.342285 2.176175 36 O -0.331819 1.831665 37 O -0.323119 1.599431 38 O -0.319420 1.390286 39 O -0.273355 1.543137 40 O -0.198836 1.477076 41 O -0.186873 1.722652 42 V 0.005924 1.530657 43 V 0.019098 1.559247 44 V 0.078061 0.905418 45 V 0.101096 1.301765 46 V 0.106976 1.765920 47 V 0.113311 0.960030 48 V 0.129690 1.412758 49 V 0.136536 1.020807 50 V 0.141431 1.650617 51 V 0.145590 1.326911 52 V 0.165782 1.506833 53 V 0.171162 1.266018 54 V 0.177465 2.081602 55 V 0.186045 1.325630 56 V 0.193996 1.257351 57 V 0.201058 1.189934 58 V 0.204915 1.857759 59 V 0.242636 1.294923 60 V 0.243553 1.344118 61 V 0.246200 1.479829 62 V 0.309023 1.659795 63 V 0.313263 1.479103 64 V 0.327754 1.969921 65 V 0.360819 2.360575 66 V 0.434728 1.985489 67 V 0.467522 1.773573 68 V 0.477461 1.914318 69 V 0.497650 1.772992 70 V 0.506204 2.037365 71 V 0.524940 2.185310 72 V 0.535789 2.539181 73 V 0.537508 1.838478 74 V 0.567291 1.920549 75 V 0.568554 2.043441 76 V 0.577417 1.970544 77 V 0.583399 2.334094 78 V 0.604428 2.045897 79 V 0.641471 2.022191 80 V 0.652264 2.614676 81 V 0.659469 2.489378 82 V 0.688214 2.482674 83 V 0.702196 2.264498 84 V 0.726622 2.406897 85 V 0.744902 2.523356 86 V 0.774379 2.631230 87 V 0.775903 2.353888 88 V 0.801066 2.692995 89 V 0.816253 2.476555 90 V 0.837222 2.554456 91 V 0.837935 2.585374 92 V 0.848574 2.554992 93 V 0.848766 2.770325 94 V 0.863247 2.746184 95 V 0.864891 2.527250 96 V 0.880505 2.371416 97 V 0.884230 2.798402 98 V 0.892385 2.699256 99 V 0.893255 2.452230 100 V 0.907818 2.747466 101 V 0.938228 2.572164 102 V 0.944827 2.524442 103 V 0.954399 2.755096 104 V 0.962557 2.530111 105 V 0.982513 2.441591 106 V 1.029860 2.690059 107 V 1.064479 2.450813 108 V 1.086265 2.993990 109 V 1.122039 2.877263 110 V 1.144913 2.503261 111 V 1.147201 2.554047 112 V 1.196598 2.585926 113 V 1.224686 2.451349 114 V 1.231771 2.876558 115 V 1.245486 2.478648 116 V 1.297447 2.511470 117 V 1.344897 2.607563 118 V 1.374637 3.124227 119 V 1.431249 2.578093 120 V 1.440132 2.656759 121 V 1.463573 2.576145 122 V 1.476330 2.705524 123 V 1.480441 2.654437 124 V 1.543891 2.793743 125 V 1.580769 2.915959 126 V 1.633081 2.802600 127 V 1.652810 2.866639 128 V 1.657470 2.802577 129 V 1.710534 2.860726 130 V 1.726728 2.975181 131 V 1.756288 2.871112 132 V 1.763780 3.101080 133 V 1.787096 3.000152 134 V 1.854115 3.079391 135 V 1.867171 3.244031 136 V 1.890511 3.359326 137 V 1.904253 3.244865 138 V 1.937035 3.850754 139 V 1.971106 3.351436 140 V 1.985221 3.390119 141 V 1.994313 3.627010 142 V 2.016995 3.348416 143 V 2.027824 3.710509 144 V 2.029060 3.573580 145 V 2.070527 3.515248 146 V 2.094941 3.415746 147 V 2.120219 3.509898 148 V 2.152124 3.660092 149 V 2.172405 3.668728 150 V 2.198747 3.524769 151 V 2.241588 3.550223 152 V 2.248866 3.642964 153 V 2.288180 3.667052 154 V 2.297454 3.636207 155 V 2.319311 3.622371 156 V 2.328118 3.671574 157 V 2.367123 3.732888 158 V 2.407002 3.698385 159 V 2.410540 3.830560 160 V 2.447958 3.862737 161 V 2.458533 3.838733 162 V 2.462220 3.861160 163 V 2.515054 3.921203 164 V 2.548435 4.010560 165 V 2.594705 4.321070 166 V 2.632895 4.380309 167 V 2.658528 4.255542 168 V 2.685539 4.264829 169 V 2.695459 4.394527 170 V 2.700896 4.328822 171 V 2.735175 4.248747 172 V 2.755511 4.280766 173 V 2.839757 4.447382 174 V 2.853379 4.627098 175 V 2.869579 4.634583 176 V 2.939305 4.756077 177 V 3.125339 4.954299 178 V 3.132983 4.821414 179 V 4.016006 10.859662 180 V 4.118455 10.602685 181 V 4.151374 10.153225 182 V 4.247210 10.260315 183 V 4.287179 10.375066 184 V 4.389993 10.568889 185 V 4.421312 10.507696 186 V 4.464743 10.424787 187 V 4.521903 10.546721 188 V 4.645708 10.712736 189 V 4.892685 11.636577 Total kinetic energy from orbitals= 4.957891787311D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.801 -0.008 173.589 16.428 0.007 165.688 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014049259 0.008926579 -0.000094978 2 6 0.014060183 -0.008919124 -0.000094100 3 1 -0.000768246 0.000222936 0.004950987 4 1 -0.005673356 -0.002516557 -0.003753413 5 1 -0.000770945 -0.000222511 0.004951045 6 1 -0.005672011 0.002515311 -0.003758979 7 6 0.004975052 -0.015254420 0.013697111 8 1 -0.001478564 0.000387956 -0.000140303 9 6 -0.011006013 -0.001647608 -0.018264770 10 1 0.001651084 0.000149138 0.003612813 11 6 0.004953773 0.015262724 0.013703755 12 1 -0.001476144 -0.000388160 -0.000141570 13 6 -0.011016127 0.001652229 -0.018282469 14 1 0.001652780 -0.000161797 0.003615758 15 6 0.022879352 0.000007105 -0.021291537 16 6 -0.004296403 -0.014645436 0.020486419 17 6 -0.004289185 0.014642517 0.020488114 18 1 -0.008497392 -0.000000533 -0.002826757 19 1 -0.000355576 0.003914437 -0.011773066 20 1 -0.000365985 -0.003917589 -0.011767687 21 1 -0.000566007 -0.000002532 0.007630705 22 8 -0.003986886 -0.018080238 -0.000482377 23 8 -0.004002643 0.018075574 -0.000464701 ------------------------------------------------------------------- Cartesian Forces: Max 0.022879352 RMS 0.009299428 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015480369 RMS 0.003591766 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04160 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03606 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05539 0.07205 0.07278 0.07504 Eigenvalues --- 0.07652 0.07883 0.08526 0.09267 0.09516 Eigenvalues --- 0.09586 0.10108 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19124 Eigenvalues --- 0.23561 0.25504 0.25894 0.26151 0.28653 Eigenvalues --- 0.29814 0.29993 0.30413 0.31515 0.31910 Eigenvalues --- 0.32177 0.32741 0.33970 0.35270 0.35275 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39131 Eigenvalues --- 0.41545 0.41729 0.43886 Eigenvectors required to have negative eigenvalues: R12 R16 D75 D73 D82 1 -0.55195 -0.55180 0.18635 -0.18630 -0.14237 D79 R21 D31 D47 D28 1 0.14230 0.13193 -0.12184 0.12183 -0.12041 RFO step: Lambda0=4.221297913D-03 Lambda=-1.19726652D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03930887 RMS(Int)= 0.00049681 Iteration 2 RMS(Cart)= 0.00048887 RMS(Int)= 0.00016084 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91502 0.00339 0.00000 0.01878 0.01866 2.93368 R2 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R3 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R4 2.85371 0.00361 0.00000 0.00562 0.00557 2.85928 R5 2.08944 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R6 2.10005 -0.00712 0.00000 -0.01746 -0.01746 2.08259 R7 2.85364 0.00361 0.00000 0.00565 0.00561 2.85925 R8 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R9 2.62363 0.01191 0.00000 -0.00453 -0.00467 2.61896 R10 2.66065 -0.01157 0.00000 0.00279 0.00250 2.66315 R11 2.05835 -0.00043 0.00000 -0.00076 -0.00076 2.05760 R12 4.04724 0.00084 0.00000 0.18375 0.18387 4.23112 R13 2.05228 0.00072 0.00000 0.00192 0.00192 2.05419 R14 2.62355 0.01192 0.00000 -0.00449 -0.00463 2.61892 R15 2.05831 -0.00041 0.00000 -0.00073 -0.00073 2.05758 R16 4.04836 0.00083 0.00000 0.18346 0.18358 4.23194 R17 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07270 R18 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R19 2.74587 -0.01548 0.00000 -0.04367 -0.04346 2.70241 R20 2.74591 -0.01548 0.00000 -0.04369 -0.04349 2.70242 R21 2.64438 0.00248 0.00000 -0.02291 -0.02275 2.62163 R22 2.02810 0.00530 0.00000 0.00888 0.00888 2.03698 R23 2.66722 -0.00892 0.00000 -0.03074 -0.03083 2.63640 R24 2.02815 0.00529 0.00000 0.00885 0.00885 2.03700 R25 2.66732 -0.00893 0.00000 -0.03080 -0.03088 2.63644 A1 1.92717 0.00171 0.00000 0.00916 0.00915 1.93632 A2 1.90601 0.00023 0.00000 -0.00329 -0.00315 1.90286 A3 1.96887 -0.00150 0.00000 -0.00030 -0.00051 1.96837 A4 1.83855 -0.00054 0.00000 -0.00057 -0.00060 1.83795 A5 1.93896 -0.00149 0.00000 -0.00835 -0.00828 1.93068 A6 1.87874 0.00169 0.00000 0.00320 0.00325 1.88199 A7 1.92718 0.00171 0.00000 0.00916 0.00915 1.93633 A8 1.90600 0.00023 0.00000 -0.00330 -0.00316 1.90285 A9 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A10 1.83855 -0.00054 0.00000 -0.00057 -0.00060 1.83795 A11 1.93901 -0.00149 0.00000 -0.00837 -0.00830 1.93071 A12 1.87867 0.00170 0.00000 0.00322 0.00328 1.88195 A13 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A14 2.09696 0.00015 0.00000 -0.00216 -0.00228 2.09468 A15 2.06023 -0.00030 0.00000 0.00496 0.00480 2.06503 A16 2.09445 0.00006 0.00000 0.00589 0.00603 2.10049 A17 2.01601 -0.00078 0.00000 0.00429 0.00427 2.02028 A18 1.66240 0.00102 0.00000 -0.01270 -0.01286 1.64954 A19 2.09654 -0.00077 0.00000 -0.00753 -0.00768 2.08886 A20 1.70241 0.00252 0.00000 0.00316 0.00317 1.70558 A21 1.71222 0.00002 0.00000 0.00309 0.00328 1.71549 A22 2.09694 0.00015 0.00000 -0.00214 -0.00226 2.09468 A23 2.06024 -0.00029 0.00000 0.00496 0.00481 2.06505 A24 2.10993 -0.00011 0.00000 -0.00752 -0.00760 2.10233 A25 2.09446 0.00006 0.00000 0.00586 0.00601 2.10047 A26 2.01607 -0.00078 0.00000 0.00427 0.00426 2.02033 A27 1.66229 0.00102 0.00000 -0.01264 -0.01281 1.64949 A28 2.09661 -0.00076 0.00000 -0.00755 -0.00770 2.08892 A29 1.70221 0.00252 0.00000 0.00321 0.00322 1.70543 A30 1.71215 0.00001 0.00000 0.00312 0.00331 1.71547 A31 2.03078 -0.00764 0.00000 -0.07377 -0.07369 1.95709 A32 1.89743 0.00171 0.00000 0.01533 0.01503 1.91245 A33 1.89740 0.00171 0.00000 0.01534 0.01504 1.91244 A34 1.88612 0.00076 0.00000 0.01879 0.01839 1.90452 A35 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A36 1.85873 0.00364 0.00000 0.01215 0.01206 1.87079 A37 1.88249 -0.00062 0.00000 -0.00884 -0.00863 1.87386 A38 1.53318 0.00226 0.00000 0.00130 0.00047 1.53365 A39 1.77874 0.00558 0.00000 0.01675 0.01667 1.79541 A40 2.29960 -0.00319 0.00000 -0.03814 -0.03822 2.26138 A41 1.90622 -0.00306 0.00000 -0.00136 -0.00145 1.90477 A42 1.94731 0.00302 0.00000 0.03836 0.03849 1.98580 A43 1.88260 -0.00061 0.00000 -0.00886 -0.00864 1.87396 A44 1.53329 0.00226 0.00000 0.00126 0.00043 1.53371 A45 1.77889 0.00558 0.00000 0.01672 0.01664 1.79553 A46 2.29946 -0.00319 0.00000 -0.03809 -0.03818 2.26128 A47 1.90618 -0.00306 0.00000 -0.00136 -0.00144 1.90474 A48 1.94729 0.00302 0.00000 0.03836 0.03849 1.98578 A49 1.86977 0.00120 0.00000 -0.00280 -0.00280 1.86697 A50 1.86978 0.00119 0.00000 -0.00282 -0.00282 1.86696 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00027 D2 2.01405 0.00044 0.00000 0.00256 0.00259 2.01663 D3 -2.18095 0.00176 0.00000 0.00417 0.00424 -2.17671 D4 -2.01349 -0.00044 0.00000 -0.00257 -0.00260 -2.01609 D5 0.00028 0.00000 0.00000 -0.00001 -0.00001 0.00027 D6 2.08847 0.00133 0.00000 0.00161 0.00165 2.09011 D7 2.18143 -0.00176 0.00000 -0.00415 -0.00422 2.17721 D8 -2.08799 -0.00132 0.00000 -0.00159 -0.00163 -2.08962 D9 0.00020 0.00000 0.00000 0.00002 0.00002 0.00022 D10 0.58839 0.00301 0.00000 -0.01891 -0.01883 0.56955 D11 -2.96194 -0.00097 0.00000 -0.01402 -0.01390 -2.97584 D12 -1.18911 -0.00059 0.00000 -0.01615 -0.01595 -1.20505 D13 2.76310 0.00298 0.00000 -0.01350 -0.01354 2.74956 D14 -0.78722 -0.00100 0.00000 -0.00861 -0.00861 -0.79583 D15 0.98561 -0.00062 0.00000 -0.01074 -0.01066 0.97496 D16 -1.51556 0.00251 0.00000 -0.01678 -0.01679 -1.53234 D17 1.21731 -0.00147 0.00000 -0.01189 -0.01185 1.20545 D18 2.99014 -0.00109 0.00000 -0.01401 -0.01390 2.97624 D19 -0.58865 -0.00301 0.00000 0.01889 0.01881 -0.56984 D20 2.96126 0.00097 0.00000 0.01415 0.01403 2.97529 D21 1.18854 0.00059 0.00000 0.01621 0.01601 1.20455 D22 -2.76343 -0.00297 0.00000 0.01350 0.01354 -2.74989 D23 0.78648 0.00101 0.00000 0.00875 0.00875 0.79523 D24 -0.98624 0.00062 0.00000 0.01082 0.01073 -0.97550 D25 1.51524 -0.00251 0.00000 0.01676 0.01677 1.53202 D26 -1.21803 0.00147 0.00000 0.01202 0.01199 -1.20604 D27 -2.99075 0.00109 0.00000 0.01409 0.01397 -2.97678 D28 2.71456 -0.00202 0.00000 0.04608 0.04610 2.76066 D29 0.00059 0.00214 0.00000 0.03801 0.03801 0.03860 D30 -1.81379 0.00074 0.00000 0.03446 0.03430 -1.77949 D31 -0.61854 -0.00355 0.00000 0.01819 0.01815 -0.60038 D32 2.95068 0.00061 0.00000 0.01012 0.01007 2.96075 D33 1.13629 -0.00079 0.00000 0.00656 0.00636 1.14265 D34 0.00011 0.00000 0.00000 -0.00004 -0.00004 0.00007 D35 2.95172 -0.00154 0.00000 -0.02831 -0.02843 2.92329 D36 -2.95145 0.00154 0.00000 0.02826 0.02839 -2.92306 D37 0.00016 0.00000 0.00000 -0.00001 -0.00001 0.00015 D38 1.11670 0.00138 0.00000 0.00774 0.00774 1.12444 D39 -1.21284 0.00406 0.00000 0.05064 0.05071 -1.16213 D40 3.12258 0.00025 0.00000 0.01041 0.01029 3.13287 D41 -0.99943 0.00063 0.00000 0.00378 0.00367 -0.99576 D42 2.95423 0.00331 0.00000 0.04668 0.04663 3.00086 D43 1.00646 -0.00050 0.00000 0.00645 0.00621 1.01267 D44 -3.12904 0.00079 0.00000 0.01006 0.01004 -3.11900 D45 0.82461 0.00347 0.00000 0.05296 0.05301 0.87762 D46 -1.12316 -0.00034 0.00000 0.01273 0.01259 -1.11057 D47 0.61841 0.00354 0.00000 -0.01817 -0.01814 0.60027 D48 -2.95038 -0.00061 0.00000 -0.01026 -0.01021 -2.96059 D49 -1.13617 0.00078 0.00000 -0.00663 -0.00643 -1.14260 D50 -2.71464 0.00202 0.00000 -0.04604 -0.04605 -2.76069 D51 -0.00024 -0.00214 0.00000 -0.03812 -0.03812 -0.03836 D52 1.81396 -0.00074 0.00000 -0.03450 -0.03434 1.77962 D53 -1.11685 -0.00138 0.00000 -0.00774 -0.00775 -1.12460 D54 1.21276 -0.00406 0.00000 -0.05067 -0.05073 1.16202 D55 -3.12267 -0.00025 0.00000 -0.01043 -0.01031 -3.13297 D56 0.99922 -0.00063 0.00000 -0.00379 -0.00368 0.99554 D57 -2.95435 -0.00331 0.00000 -0.04672 -0.04667 -3.00102 D58 -1.00659 0.00050 0.00000 -0.00648 -0.00624 -1.01283 D59 3.12885 -0.00079 0.00000 -0.01007 -0.01005 3.11880 D60 -0.82472 -0.00347 0.00000 -0.05300 -0.05304 -0.87776 D61 1.12304 0.00034 0.00000 -0.01276 -0.01261 1.11042 D62 1.88899 0.00396 0.00000 0.05223 0.05245 1.94144 D63 -2.17548 -0.00393 0.00000 -0.01702 -0.01729 -2.19277 D64 -0.15262 -0.00084 0.00000 0.02008 0.02009 -0.13253 D65 -1.88906 -0.00396 0.00000 -0.05220 -0.05242 -1.94148 D66 2.17543 0.00393 0.00000 0.01704 0.01731 2.19274 D67 0.15257 0.00084 0.00000 -0.02006 -0.02007 0.13250 D68 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D69 1.80800 0.00091 0.00000 -0.02784 -0.02751 1.78049 D70 -1.91995 -0.00473 0.00000 -0.01441 -0.01436 -1.93431 D71 -1.80756 -0.00091 0.00000 0.02778 0.02745 -1.78011 D72 0.00031 0.00000 0.00000 -0.00006 -0.00006 0.00026 D73 2.55555 -0.00564 0.00000 0.01337 0.01309 2.56865 D74 1.91998 0.00473 0.00000 0.01445 0.01440 1.93438 D75 -2.55533 0.00564 0.00000 -0.01339 -0.01311 -2.56844 D76 -0.00009 0.00000 0.00000 0.00004 0.00004 -0.00005 D77 1.89190 0.00059 0.00000 0.01090 0.01098 1.90288 D78 -0.09639 -0.00019 0.00000 0.01343 0.01334 -0.08306 D79 -2.77839 0.00602 0.00000 0.02785 0.02794 -2.75045 D80 -1.89194 -0.00059 0.00000 -0.01093 -0.01101 -1.90295 D81 0.09654 0.00019 0.00000 -0.01349 -0.01340 0.08314 D82 2.77818 -0.00602 0.00000 -0.02784 -0.02792 2.75025 Item Value Threshold Converged? Maximum Force 0.015480 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.190930 0.001800 NO RMS Displacement 0.039264 0.001200 NO Predicted change in Energy=-4.003859D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.098308 0.776450 -0.574710 2 6 0 2.098636 -0.775989 -0.574754 3 1 0 2.000970 1.169755 -1.597710 4 1 0 3.076638 1.135913 -0.216687 5 1 0 2.001747 -1.169285 -1.597795 6 1 0 3.077029 -1.135042 -0.216479 7 6 0 0.656635 0.704410 1.485751 8 1 0 0.179746 1.248035 2.297342 9 6 0 1.032014 1.362028 0.325004 10 1 0 0.880275 2.436971 0.241165 11 6 0 0.656751 -0.704868 1.485537 12 1 0 0.179889 -1.248811 2.296937 13 6 0 1.032408 -1.362082 0.324677 14 1 0 0.880744 -2.436994 0.240391 15 6 0 -2.441730 -0.000289 0.278543 16 6 0 -0.672375 -0.693435 -0.964408 17 6 0 -0.672458 0.693870 -0.963990 18 1 0 -2.338659 -0.000600 1.370517 19 1 0 -0.319845 -1.379808 -1.717089 20 1 0 -0.320171 1.380668 -1.716413 21 1 0 -3.493555 -0.000294 -0.037840 22 8 0 -1.789392 1.150878 -0.263972 23 8 0 -1.789187 -1.151039 -0.264627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552439 0.000000 3 H 1.100314 2.200431 0.000000 4 H 1.102054 2.177169 1.750837 0.000000 5 H 2.200435 1.100310 2.339040 2.894268 0.000000 6 H 2.177160 1.102058 2.894441 2.270955 1.750839 7 C 2.515772 2.918326 3.395807 2.990134 3.850754 8 H 3.485966 4.003468 4.300513 3.837304 4.933074 9 C 1.513066 2.553108 2.161637 2.127215 3.323414 10 H 2.215081 3.531747 2.498650 2.593528 4.200542 11 C 2.918391 2.515729 3.850655 3.484522 3.395826 12 H 4.003544 3.485937 4.932957 4.516234 4.300514 13 C 2.553108 1.513051 3.323233 3.272908 2.161640 14 H 3.531723 2.215098 4.200256 4.218593 2.498531 15 C 4.684368 4.684523 4.962551 5.655846 4.963031 16 C 3.160556 2.799491 3.319536 4.238007 2.789004 17 C 2.799196 3.160847 2.788419 3.848322 3.320305 18 H 4.906565 4.906617 5.386323 5.756415 5.386633 19 H 3.435395 2.742003 3.449740 4.485103 2.334167 20 H 2.741826 3.435867 2.333725 3.721209 3.450744 21 H 5.671022 5.671206 5.830267 6.670111 5.830809 22 O 3.918031 4.350421 4.018216 4.866283 4.640579 23 O 4.350171 3.918165 4.639880 5.376681 4.018563 6 7 8 9 10 6 H 0.000000 7 C 3.484175 0.000000 8 H 4.515818 1.087030 0.000000 9 C 3.272713 1.385894 2.151621 0.000000 10 H 4.218346 2.144942 2.476323 1.088833 0.000000 11 C 2.989926 1.409278 2.168039 2.399941 3.386676 12 H 3.837138 2.168036 2.496846 3.380993 4.278051 13 C 2.127175 2.399934 3.380999 2.724110 3.803015 14 H 2.593738 3.386674 4.278071 3.802973 4.873964 15 C 5.655919 3.399091 3.536383 3.731617 4.120358 16 C 3.848695 3.118255 3.890300 2.965207 3.696427 17 C 4.238201 2.787082 3.416085 2.239010 2.627123 18 H 5.756318 3.079302 2.959807 3.783026 4.192699 19 H 3.721625 3.944066 4.823983 3.676320 4.454531 20 H 4.485484 3.415454 4.046943 2.448701 2.527639 21 H 6.670243 4.476830 4.528194 4.740079 5.014827 22 O 5.376778 3.040380 3.232225 2.889950 3.006048 23 O 4.866481 3.533915 4.024418 3.823918 4.500630 11 12 13 14 15 11 C 0.000000 12 H 1.087033 0.000000 13 C 1.385873 2.151610 0.000000 14 H 2.144952 2.476360 1.088826 0.000000 15 C 3.399096 3.536327 3.731789 4.120415 0.000000 16 C 2.787281 3.416308 2.239446 2.627492 2.270681 17 C 3.118244 3.890263 2.965496 3.696657 2.270698 18 H 3.079237 2.959623 3.783055 4.192583 1.096828 19 H 3.415567 4.047134 2.449023 2.528000 3.223045 20 H 3.944151 4.824023 3.676710 4.454864 3.223027 21 H 4.476844 4.528152 4.740277 5.014918 1.098377 22 O 3.533864 4.024280 3.824138 4.500759 1.430053 23 O 3.040519 3.232402 2.890194 3.006203 1.430060 16 17 18 19 20 16 C 0.000000 17 C 1.387305 0.000000 18 H 2.950999 2.951006 0.000000 19 H 1.077922 2.234197 3.938418 0.000000 20 H 2.234158 1.077932 3.938442 2.760476 0.000000 21 H 3.049266 3.049296 1.821332 3.846475 3.846430 22 O 2.267119 1.395143 2.073439 3.267337 2.078701 23 O 1.395121 2.267131 2.073433 2.078689 3.267297 21 22 23 21 H 0.000000 22 O 2.068938 0.000000 23 O 2.068940 2.301917 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082091 0.776353 -0.635414 2 6 0 2.082374 -0.776086 -0.635369 3 1 0 1.955415 1.169596 -1.655221 4 1 0 3.070313 1.135809 -0.305668 5 1 0 1.956123 -1.169443 -1.655180 6 1 0 3.070646 -1.135146 -0.305327 7 6 0 0.700205 0.704486 1.465617 8 1 0 0.246844 1.248177 2.290539 9 6 0 1.042101 1.362019 0.294524 10 1 0 0.888047 2.436962 0.215010 11 6 0 0.700274 -0.704792 1.465490 12 1 0 0.246904 -1.248670 2.290288 13 6 0 1.042408 -1.362090 0.294359 14 1 0 0.888355 -2.437002 0.214532 15 6 0 -2.431583 -0.000195 0.347963 16 6 0 -0.698686 -0.693473 -0.945261 17 6 0 -0.698717 0.693832 -0.944929 18 1 0 -2.297183 -0.000441 1.436525 19 1 0 -0.367943 -1.379904 -1.707716 20 1 0 -0.368172 1.380572 -1.707206 21 1 0 -3.492062 -0.000188 0.061928 22 8 0 -1.795067 1.150918 -0.213142 23 8 0 -1.794946 -1.150999 -0.213655 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376587 1.0404623 0.9659860 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9185352507 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq2_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000033 -0.013851 0.000013 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489121252 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004726059 0.002882717 0.000221997 2 6 0.004729574 -0.002881170 0.000223168 3 1 -0.000434129 0.000034929 0.001383447 4 1 -0.001481196 -0.000606810 -0.001113369 5 1 -0.000435810 -0.000034038 0.001383064 6 1 -0.001480570 0.000605805 -0.001115590 7 6 0.002929463 -0.004710836 0.004935408 8 1 -0.000907924 0.000057016 -0.000292511 9 6 -0.004614134 -0.000725771 -0.006808597 10 1 0.000906390 0.000170490 0.001928516 11 6 0.002922686 0.004712324 0.004936386 12 1 -0.000907044 -0.000057009 -0.000292680 13 6 -0.004622941 0.000730924 -0.006817969 14 1 0.000908778 -0.000174613 0.001931354 15 6 0.005967656 0.000002547 -0.006588260 16 6 -0.000435384 -0.006645519 0.006961868 17 6 -0.000436662 0.006640985 0.006960202 18 1 -0.002965904 -0.000000046 -0.000671640 19 1 -0.000157828 0.002437000 -0.004638945 20 1 -0.000160353 -0.002437121 -0.004638001 21 1 -0.000467060 -0.000000823 0.002492009 22 8 -0.001790456 -0.004434600 -0.000191048 23 8 -0.001793212 0.004433615 -0.000188807 ------------------------------------------------------------------- Cartesian Forces: Max 0.006961868 RMS 0.003212406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003894285 RMS 0.001175613 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04019 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05490 0.07203 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09236 0.09515 Eigenvalues --- 0.09550 0.10089 0.10656 0.10976 0.11813 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23559 0.25517 0.25893 0.26144 0.28657 Eigenvalues --- 0.29813 0.29991 0.30415 0.31515 0.31911 Eigenvalues --- 0.32138 0.32741 0.33971 0.35270 0.35275 Eigenvalues --- 0.35974 0.36065 0.37513 0.38794 0.39129 Eigenvalues --- 0.41543 0.41745 0.43866 Eigenvectors required to have negative eigenvalues: R12 R16 D75 D73 D82 1 0.55911 0.55897 -0.17960 0.17956 0.14576 D79 R21 D31 D47 D28 1 -0.14569 -0.12718 0.11962 -0.11961 0.11607 RFO step: Lambda0=5.923067997D-04 Lambda=-2.37157382D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03507144 RMS(Int)= 0.00048841 Iteration 2 RMS(Cart)= 0.00053775 RMS(Int)= 0.00009789 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93368 0.00109 0.00000 0.01024 0.01022 2.94391 R2 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R3 2.08258 -0.00188 0.00000 -0.00629 -0.00629 2.07629 R4 2.85928 0.00122 0.00000 0.00296 0.00295 2.86223 R5 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R6 2.08259 -0.00188 0.00000 -0.00629 -0.00629 2.07629 R7 2.85925 0.00122 0.00000 0.00299 0.00298 2.86224 R8 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R9 2.61896 0.00389 0.00000 -0.00452 -0.00457 2.61439 R10 2.66315 -0.00349 0.00000 0.00357 0.00347 2.66662 R11 2.05760 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R12 4.23112 0.00085 0.00000 0.11109 0.11112 4.34224 R13 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R14 2.61892 0.00389 0.00000 -0.00448 -0.00452 2.61440 R15 2.05758 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R16 4.23194 0.00084 0.00000 0.11030 0.11034 4.34228 R17 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R18 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07829 R19 2.70241 -0.00360 0.00000 -0.01188 -0.01184 2.69057 R20 2.70242 -0.00360 0.00000 -0.01191 -0.01187 2.69055 R21 2.62163 0.00190 0.00000 -0.00997 -0.00990 2.61172 R22 2.03698 0.00164 0.00000 0.00461 0.00461 2.04158 R23 2.63640 -0.00146 0.00000 -0.01136 -0.01138 2.62502 R24 2.03700 0.00163 0.00000 0.00458 0.00458 2.04158 R25 2.63644 -0.00146 0.00000 -0.01143 -0.01144 2.62499 A1 1.93632 0.00054 0.00000 0.00175 0.00176 1.93808 A2 1.90286 0.00005 0.00000 0.00064 0.00067 1.90353 A3 1.96837 -0.00044 0.00000 0.00027 0.00019 1.96856 A4 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83822 A5 1.93068 -0.00058 0.00000 -0.00581 -0.00578 1.92490 A6 1.88199 0.00060 0.00000 0.00302 0.00304 1.88503 A7 1.93633 0.00054 0.00000 0.00174 0.00175 1.93808 A8 1.90285 0.00005 0.00000 0.00065 0.00069 1.90353 A9 1.96838 -0.00044 0.00000 0.00026 0.00018 1.96856 A10 1.83795 -0.00014 0.00000 0.00030 0.00029 1.83824 A11 1.93071 -0.00058 0.00000 -0.00583 -0.00580 1.92491 A12 1.88195 0.00060 0.00000 0.00303 0.00306 1.88501 A13 2.10232 -0.00008 0.00000 -0.00573 -0.00589 2.09642 A14 2.09468 0.00005 0.00000 -0.00333 -0.00351 2.09117 A15 2.06503 -0.00011 0.00000 0.00319 0.00313 2.06816 A16 2.10049 -0.00010 0.00000 0.00314 0.00320 2.10368 A17 2.02028 -0.00020 0.00000 0.00409 0.00412 2.02440 A18 1.64954 0.00032 0.00000 -0.00918 -0.00926 1.64027 A19 2.08886 -0.00032 0.00000 -0.00968 -0.00978 2.07908 A20 1.70558 0.00112 0.00000 0.00232 0.00235 1.70793 A21 1.71549 0.00007 0.00000 0.01325 0.01334 1.72883 A22 2.09468 0.00005 0.00000 -0.00331 -0.00350 2.09118 A23 2.06505 -0.00011 0.00000 0.00317 0.00311 2.06815 A24 2.10233 -0.00008 0.00000 -0.00573 -0.00589 2.09644 A25 2.10047 -0.00011 0.00000 0.00310 0.00316 2.10363 A26 2.02033 -0.00020 0.00000 0.00404 0.00408 2.02441 A27 1.64949 0.00032 0.00000 -0.00908 -0.00917 1.64032 A28 2.08892 -0.00032 0.00000 -0.00973 -0.00983 2.07908 A29 1.70543 0.00112 0.00000 0.00249 0.00252 1.70795 A30 1.71547 0.00007 0.00000 0.01330 0.01339 1.72885 A31 1.95709 -0.00267 0.00000 -0.03498 -0.03497 1.92212 A32 1.91245 0.00062 0.00000 0.00441 0.00445 1.91691 A33 1.91244 0.00062 0.00000 0.00444 0.00448 1.91692 A34 1.90452 0.00032 0.00000 0.00997 0.00991 1.91443 A35 1.90451 0.00032 0.00000 0.00997 0.00991 1.91442 A36 1.87079 0.00096 0.00000 0.00815 0.00775 1.87855 A37 1.87386 -0.00034 0.00000 -0.00516 -0.00508 1.86878 A38 1.53365 0.00095 0.00000 0.01031 0.00996 1.54360 A39 1.79541 0.00236 0.00000 0.01210 0.01210 1.80751 A40 2.26138 -0.00151 0.00000 -0.03797 -0.03794 2.22344 A41 1.90477 -0.00104 0.00000 0.00226 0.00213 1.90690 A42 1.98580 0.00117 0.00000 0.02802 0.02795 2.01375 A43 1.87396 -0.00033 0.00000 -0.00528 -0.00521 1.86875 A44 1.53371 0.00095 0.00000 0.01015 0.00978 1.54350 A45 1.79553 0.00236 0.00000 0.01203 0.01203 1.80756 A46 2.26128 -0.00151 0.00000 -0.03785 -0.03781 2.22347 A47 1.90474 -0.00104 0.00000 0.00230 0.00217 1.90691 A48 1.98578 0.00117 0.00000 0.02805 0.02799 2.01377 A49 1.86697 0.00056 0.00000 -0.00232 -0.00277 1.86420 A50 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 D1 0.00027 0.00000 0.00000 -0.00003 -0.00003 0.00024 D2 2.01663 0.00017 0.00000 0.00169 0.00171 2.01834 D3 -2.17671 0.00068 0.00000 0.00612 0.00614 -2.17057 D4 -2.01609 -0.00017 0.00000 -0.00175 -0.00176 -2.01785 D5 0.00027 0.00000 0.00000 -0.00002 -0.00002 0.00026 D6 2.09011 0.00051 0.00000 0.00441 0.00441 2.09453 D7 2.17721 -0.00068 0.00000 -0.00615 -0.00617 2.17104 D8 -2.08962 -0.00051 0.00000 -0.00442 -0.00443 -2.09405 D9 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D10 0.56955 0.00117 0.00000 -0.01230 -0.01227 0.55728 D11 -2.97584 -0.00053 0.00000 -0.02098 -0.02097 -2.99681 D12 -1.20505 -0.00033 0.00000 -0.01002 -0.00997 -1.21502 D13 2.74956 0.00111 0.00000 -0.01428 -0.01428 2.73528 D14 -0.79583 -0.00059 0.00000 -0.02296 -0.02298 -0.81880 D15 0.97496 -0.00039 0.00000 -0.01200 -0.01197 0.96299 D16 -1.53234 0.00098 0.00000 -0.01530 -0.01529 -1.54764 D17 1.20545 -0.00072 0.00000 -0.02398 -0.02399 1.18146 D18 2.97624 -0.00052 0.00000 -0.01303 -0.01299 2.96325 D19 -0.56984 -0.00117 0.00000 0.01225 0.01222 -0.55762 D20 2.97529 0.00053 0.00000 0.02128 0.02127 2.99656 D21 1.20455 0.00033 0.00000 0.01022 0.01017 1.21472 D22 -2.74989 -0.00111 0.00000 0.01426 0.01426 -2.73563 D23 0.79523 0.00059 0.00000 0.02329 0.02331 0.81854 D24 -0.97550 0.00039 0.00000 0.01223 0.01221 -0.96330 D25 1.53202 -0.00098 0.00000 0.01527 0.01527 1.54728 D26 -1.20604 0.00072 0.00000 0.02430 0.02431 -1.18173 D27 -2.97678 0.00052 0.00000 0.01325 0.01321 -2.96357 D28 2.76066 -0.00062 0.00000 0.04248 0.04249 2.80315 D29 0.03860 0.00112 0.00000 0.04821 0.04816 0.08676 D30 -1.77949 0.00043 0.00000 0.03380 0.03374 -1.74575 D31 -0.60038 -0.00134 0.00000 0.01210 0.01209 -0.58829 D32 2.96075 0.00040 0.00000 0.01782 0.01776 2.97850 D33 1.14265 -0.00029 0.00000 0.00342 0.00334 1.14599 D34 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 D35 2.92329 -0.00073 0.00000 -0.03067 -0.03073 2.89256 D36 -2.92306 0.00073 0.00000 0.03051 0.03057 -2.89249 D37 0.00015 0.00000 0.00000 -0.00010 -0.00010 0.00005 D38 1.12444 0.00043 0.00000 0.00445 0.00446 1.12890 D39 -1.16213 0.00176 0.00000 0.04229 0.04234 -1.11979 D40 3.13287 0.00020 0.00000 0.01036 0.01024 -3.14008 D41 -0.99576 0.00027 0.00000 0.00273 0.00269 -0.99306 D42 3.00086 0.00161 0.00000 0.04058 0.04057 3.04143 D43 1.01267 0.00004 0.00000 0.00865 0.00847 1.02114 D44 -3.11900 0.00030 0.00000 0.00891 0.00889 -3.11010 D45 0.87762 0.00164 0.00000 0.04676 0.04677 0.92439 D46 -1.11057 0.00007 0.00000 0.01483 0.01467 -1.09590 D47 0.60027 0.00134 0.00000 -0.01194 -0.01194 0.58833 D48 -2.96059 -0.00040 0.00000 -0.01803 -0.01796 -2.97855 D49 -1.14260 0.00029 0.00000 -0.00348 -0.00339 -1.14600 D50 -2.76069 0.00062 0.00000 -0.04238 -0.04239 -2.80308 D51 -0.03836 -0.00112 0.00000 -0.04846 -0.04842 -0.08678 D52 1.77962 -0.00043 0.00000 -0.03391 -0.03385 1.74577 D53 -1.12460 -0.00043 0.00000 -0.00447 -0.00448 -1.12908 D54 1.16202 -0.00176 0.00000 -0.04235 -0.04239 1.11963 D55 -3.13297 -0.00019 0.00000 -0.01042 -0.01029 3.13992 D56 0.99554 -0.00027 0.00000 -0.00274 -0.00270 0.99285 D57 -3.00102 -0.00161 0.00000 -0.04062 -0.04061 -3.04163 D58 -1.01283 -0.00004 0.00000 -0.00868 -0.00851 -1.02134 D59 3.11880 -0.00031 0.00000 -0.00892 -0.00890 3.10990 D60 -0.87776 -0.00164 0.00000 -0.04680 -0.04681 -0.92458 D61 1.11042 -0.00007 0.00000 -0.01487 -0.01471 1.09572 D62 1.94144 0.00148 0.00000 0.06289 0.06288 2.00432 D63 -2.19277 -0.00124 0.00000 0.02877 0.02873 -2.16404 D64 -0.13253 -0.00015 0.00000 0.05047 0.05047 -0.08207 D65 -1.94148 -0.00148 0.00000 -0.06280 -0.06278 -2.00426 D66 2.19274 0.00124 0.00000 -0.02869 -0.02866 2.16408 D67 0.13250 0.00015 0.00000 -0.05039 -0.05039 0.08211 D68 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D69 1.78049 0.00026 0.00000 -0.00947 -0.00942 1.77107 D70 -1.93431 -0.00208 0.00000 -0.01240 -0.01236 -1.94667 D71 -1.78011 -0.00026 0.00000 0.00919 0.00914 -1.77097 D72 0.00026 0.00000 0.00000 -0.00029 -0.00028 -0.00003 D73 2.56865 -0.00234 0.00000 -0.00322 -0.00323 2.56542 D74 1.93438 0.00208 0.00000 0.01253 0.01249 1.94687 D75 -2.56844 0.00234 0.00000 0.00305 0.00307 -2.56537 D76 -0.00005 0.00000 0.00000 0.00013 0.00013 0.00008 D77 1.90288 0.00032 0.00000 0.03268 0.03266 1.93553 D78 -0.08306 -0.00001 0.00000 0.03180 0.03170 -0.05136 D79 -2.75045 0.00275 0.00000 0.05691 0.05717 -2.69328 D80 -1.90295 -0.00032 0.00000 -0.03273 -0.03270 -1.93565 D81 0.08314 0.00001 0.00000 -0.03201 -0.03190 0.05124 D82 2.75025 -0.00276 0.00000 -0.05675 -0.05700 2.69325 Item Value Threshold Converged? Maximum Force 0.003894 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.217550 0.001800 NO RMS Displacement 0.035046 0.001200 NO Predicted change in Energy=-9.747516D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110295 0.779177 -0.578141 2 6 0 2.110520 -0.778671 -0.578255 3 1 0 1.981916 1.173606 -1.595087 4 1 0 3.095409 1.138175 -0.249699 5 1 0 1.982501 -1.172986 -1.595288 6 1 0 3.095654 -1.137429 -0.249613 7 6 0 0.705897 0.705381 1.509775 8 1 0 0.213228 1.245918 2.314548 9 6 0 1.065498 1.365660 0.348432 10 1 0 0.923217 2.443314 0.285821 11 6 0 0.705960 -0.705735 1.509547 12 1 0 0.213323 -1.246581 2.314131 13 6 0 1.065684 -1.365594 0.347996 14 1 0 0.923549 -2.443246 0.285029 15 6 0 -2.486557 -0.000353 0.242017 16 6 0 -0.701371 -0.690878 -0.956732 17 6 0 -0.701543 0.691186 -0.956402 18 1 0 -2.453781 -0.000639 1.338735 19 1 0 -0.338963 -1.346740 -1.734988 20 1 0 -0.339285 1.347532 -1.734319 21 1 0 -3.530005 -0.000362 -0.105451 22 8 0 -1.813473 1.149030 -0.261022 23 8 0 -1.813253 -1.149325 -0.261645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557848 0.000000 3 H 1.098287 2.204965 0.000000 4 H 1.098728 2.179966 1.746765 0.000000 5 H 2.204963 1.098285 2.346593 2.896660 0.000000 6 H 2.179964 1.098727 2.896825 2.275604 1.746772 7 C 2.517374 2.921514 3.389340 2.998804 3.846998 8 H 3.490610 4.008364 4.291705 3.859267 4.926281 9 C 1.514628 2.559096 2.157306 2.128391 3.326208 10 H 2.219219 3.540832 2.504159 2.590093 4.211683 11 C 2.921567 2.517344 3.846912 3.493482 3.389377 12 H 4.008420 3.490586 4.926176 4.535053 4.291732 13 C 2.559099 1.514630 3.326048 3.278092 2.157314 14 H 3.540824 2.219227 4.211484 4.222497 2.504102 15 C 4.734065 4.734103 4.971959 5.718074 4.972246 16 C 3.195287 2.838606 3.329238 4.273273 2.800598 17 C 2.838530 3.195492 2.800285 3.887939 3.329775 18 H 5.011319 5.011290 5.446244 5.883326 5.446419 19 H 3.443354 2.767798 3.429023 4.491748 2.332145 20 H 2.767709 3.443655 2.331868 3.747672 3.429727 21 H 5.713502 5.713565 5.829108 6.724075 5.829441 22 O 3.953898 4.383422 4.023097 4.908907 4.645583 23 O 4.383323 3.953937 4.645147 5.415511 4.023296 6 7 8 9 10 6 H 0.000000 7 C 3.493184 0.000000 8 H 4.534716 1.087457 0.000000 9 C 3.277902 1.383474 2.146233 0.000000 10 H 4.222308 2.136751 2.460402 1.088807 0.000000 11 C 2.998606 1.411115 2.167893 2.401693 3.385441 12 H 3.859084 2.167895 2.492498 3.378458 4.270048 13 C 2.128374 2.401690 3.378461 2.731254 3.812078 14 H 2.590181 3.385443 4.270063 3.812077 4.886560 15 C 5.718017 3.506712 3.624557 3.807153 4.195234 16 C 3.888036 3.164427 3.910108 3.009090 3.742510 17 C 4.273416 2.839564 3.441461 2.297812 2.693124 18 H 5.883143 3.242111 3.101460 3.902922 4.299494 19 H 3.747899 3.978872 4.839993 3.697332 4.476748 20 H 4.492013 3.468272 4.087655 2.512288 2.622139 21 H 6.724066 4.588017 4.628326 4.815670 5.094687 22 O 5.415492 3.111233 3.278790 2.950735 3.076310 23 O 4.908936 3.594993 4.059628 3.870988 4.549180 11 12 13 14 15 11 C 0.000000 12 H 1.087457 0.000000 13 C 1.383479 2.146245 0.000000 14 H 2.136758 2.460424 1.088807 0.000000 15 C 3.506616 3.624375 3.807036 4.195044 0.000000 16 C 2.839601 3.441514 2.297834 2.693164 2.258475 17 C 3.164389 3.910027 3.009135 3.742558 2.258475 18 H 3.241960 3.101163 3.902730 4.299185 1.097208 19 H 3.468395 4.087838 2.512412 2.622353 3.214570 20 H 3.978832 4.839911 3.697435 4.476886 3.214572 21 H 4.587938 4.628169 4.815582 5.094537 1.099781 22 O 3.594803 4.059343 3.870889 4.549056 1.423788 23 O 3.111322 3.278886 2.950714 3.076227 1.423779 16 17 18 19 20 16 C 0.000000 17 C 1.382064 0.000000 18 H 2.969266 2.969279 0.000000 19 H 1.080360 2.211516 3.966386 0.000000 20 H 2.211529 1.080358 3.966399 2.694272 0.000000 21 H 3.033589 3.033572 1.801092 3.827646 3.827627 22 O 2.259656 1.389088 2.071462 3.252018 2.093618 23 O 1.389101 2.259661 2.071466 2.093620 3.252022 21 22 23 21 H 0.000000 22 O 2.071663 0.000000 23 O 2.071654 2.298355 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082479 0.778852 -0.676320 2 6 0 2.082556 -0.778996 -0.676113 3 1 0 1.909233 1.173082 -1.686669 4 1 0 3.081202 1.137819 -0.391897 5 1 0 1.909593 -1.173511 -1.686396 6 1 0 3.081242 -1.137785 -0.391337 7 6 0 0.771901 0.705632 1.471748 8 1 0 0.315399 1.246387 2.297431 9 6 0 1.079788 1.365633 0.295480 10 1 0 0.934973 2.443288 0.239001 11 6 0 0.771825 -0.705483 1.471817 12 1 0 0.315247 -1.246111 2.297541 13 6 0 1.079703 -1.365621 0.295618 14 1 0 0.934822 -2.443272 0.239235 15 6 0 -2.473621 -0.000044 0.346739 16 6 0 -0.743328 -0.690998 -0.929731 17 6 0 -0.743358 0.691065 -0.929689 18 1 0 -2.392316 -0.000104 1.440931 19 1 0 -0.415796 -1.347059 -1.723132 20 1 0 -0.415840 1.347212 -1.723022 21 1 0 -3.531431 -0.000020 0.045815 22 8 0 -1.823365 1.149167 -0.185854 23 8 0 -1.823384 -1.149188 -0.185996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282107 1.0116691 0.9432037 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1584019254 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq2_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000077 -0.008546 0.000028 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149196 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000503316 0.000109173 0.000203067 2 6 0.000500824 -0.000109321 0.000203030 3 1 -0.000090663 -0.000019386 0.000022743 4 1 0.000049877 0.000021883 -0.000075251 5 1 -0.000090928 0.000020076 0.000022685 6 1 0.000050308 -0.000022397 -0.000075452 7 6 0.000392841 -0.000460551 0.000596821 8 1 0.000031490 -0.000000577 0.000052766 9 6 -0.000536868 -0.000001017 -0.000937615 10 1 0.000221627 0.000046612 0.000262132 11 6 0.000393839 0.000458729 0.000591797 12 1 0.000031261 0.000000536 0.000052934 13 6 -0.000537187 0.000004240 -0.000934130 14 1 0.000220342 -0.000046289 0.000261339 15 6 -0.000492353 0.000000830 0.000081993 16 6 0.000665640 -0.001226519 0.000488523 17 6 0.000670291 0.001224715 0.000492107 18 1 -0.000191660 0.000000039 -0.000208311 19 1 -0.000239088 0.000255004 -0.000523553 20 1 -0.000240381 -0.000255523 -0.000525656 21 1 -0.000063403 0.000000136 -0.000240676 22 8 -0.000626950 -0.000157200 0.000094513 23 8 -0.000622174 0.000156807 0.000094194 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226519 RMS 0.000400566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851082 RMS 0.000235704 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02296 Eigenvalues --- 0.02371 0.02529 0.02840 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05464 0.07200 0.07241 0.07504 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09512 0.10062 0.10656 0.10971 0.11802 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19025 Eigenvalues --- 0.23549 0.25511 0.25892 0.26125 0.28657 Eigenvalues --- 0.29806 0.29979 0.30414 0.31515 0.31909 Eigenvalues --- 0.32086 0.32739 0.33968 0.35270 0.35274 Eigenvalues --- 0.35973 0.36064 0.37504 0.38794 0.39115 Eigenvalues --- 0.41538 0.41740 0.43851 Eigenvectors required to have negative eigenvalues: R16 R12 D75 D73 D82 1 0.56210 0.56210 -0.17460 0.17459 0.15432 D79 R21 D47 D31 D10 1 -0.15432 -0.12449 -0.11764 0.11761 -0.11193 RFO step: Lambda0=7.347835737D-06 Lambda=-1.89488615D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396780 RMS(Int)= 0.00047500 Iteration 2 RMS(Cart)= 0.00056937 RMS(Int)= 0.00011883 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94391 0.00000 0.00000 0.00064 0.00071 2.94462 R2 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R3 2.07629 0.00003 0.00000 0.00012 0.00012 2.07642 R4 2.86223 0.00019 0.00000 0.00066 0.00069 2.86292 R5 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R6 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R7 2.86224 0.00019 0.00000 0.00062 0.00064 2.86288 R8 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R9 2.61439 0.00051 0.00000 -0.00033 -0.00036 2.61403 R10 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R11 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R12 4.34224 0.00051 0.00000 0.02087 0.02086 4.36310 R13 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R14 2.61440 0.00051 0.00000 -0.00040 -0.00042 2.61398 R15 2.05755 0.00000 0.00000 0.00014 0.00014 2.05768 R16 4.34228 0.00050 0.00000 0.02183 0.02182 4.36410 R17 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R18 2.07829 0.00014 0.00000 0.00205 0.00205 2.08034 R19 2.69057 0.00007 0.00000 -0.00006 -0.00008 2.69049 R20 2.69055 0.00008 0.00000 0.00002 0.00000 2.69056 R21 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R22 2.04158 0.00014 0.00000 0.00087 0.00087 2.04245 R23 2.62502 0.00072 0.00000 0.00068 0.00068 2.62570 R24 2.04158 0.00014 0.00000 0.00089 0.00089 2.04247 R25 2.62499 0.00072 0.00000 0.00082 0.00083 2.62582 A1 1.93808 0.00002 0.00000 -0.00107 -0.00106 1.93702 A2 1.90353 -0.00002 0.00000 0.00128 0.00128 1.90481 A3 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A4 1.83822 0.00000 0.00000 -0.00001 -0.00001 1.83821 A5 1.92490 -0.00007 0.00000 -0.00135 -0.00135 1.92355 A6 1.88503 0.00007 0.00000 0.00079 0.00079 1.88582 A7 1.93808 0.00002 0.00000 -0.00106 -0.00105 1.93703 A8 1.90353 -0.00002 0.00000 0.00127 0.00127 1.90480 A9 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A10 1.83824 0.00000 0.00000 -0.00006 -0.00006 1.83818 A11 1.92491 -0.00007 0.00000 -0.00137 -0.00137 1.92354 A12 1.88501 0.00007 0.00000 0.00085 0.00086 1.88586 A13 2.09642 0.00003 0.00000 0.00037 0.00036 2.09678 A14 2.09117 -0.00003 0.00000 -0.00045 -0.00047 2.09071 A15 2.06816 0.00000 0.00000 0.00062 0.00064 2.06880 A16 2.10368 -0.00013 0.00000 0.00014 0.00014 2.10382 A17 2.02440 0.00000 0.00000 -0.00025 -0.00021 2.02419 A18 1.64027 -0.00002 0.00000 -0.00088 -0.00092 1.63935 A19 2.07908 -0.00001 0.00000 -0.00177 -0.00181 2.07727 A20 1.70793 0.00034 0.00000 -0.00014 -0.00011 1.70783 A21 1.72883 -0.00001 0.00000 0.00570 0.00571 1.73454 A22 2.09118 -0.00003 0.00000 -0.00047 -0.00049 2.09069 A23 2.06815 0.00000 0.00000 0.00069 0.00071 2.06886 A24 2.09644 0.00003 0.00000 0.00033 0.00032 2.09676 A25 2.10363 -0.00013 0.00000 0.00032 0.00031 2.10394 A26 2.02441 0.00000 0.00000 -0.00023 -0.00020 2.02421 A27 1.64032 -0.00002 0.00000 -0.00114 -0.00119 1.63913 A28 2.07908 -0.00001 0.00000 -0.00175 -0.00178 2.07730 A29 1.70795 0.00034 0.00000 -0.00038 -0.00035 1.70760 A30 1.72885 -0.00001 0.00000 0.00571 0.00572 1.73457 A31 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A32 1.91691 0.00009 0.00000 -0.00176 -0.00160 1.91531 A33 1.91692 0.00009 0.00000 -0.00184 -0.00168 1.91525 A34 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A35 1.91442 -0.00002 0.00000 0.00093 0.00109 1.91551 A36 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A37 1.86878 -0.00012 0.00000 -0.00129 -0.00128 1.86750 A38 1.54360 -0.00001 0.00000 0.00342 0.00338 1.54699 A39 1.80751 0.00078 0.00000 0.00154 0.00166 1.80917 A40 2.22344 -0.00006 0.00000 -0.00591 -0.00584 2.21760 A41 1.90690 -0.00029 0.00000 0.00034 0.00012 1.90703 A42 2.01375 0.00004 0.00000 0.00364 0.00374 2.01750 A43 1.86875 -0.00012 0.00000 -0.00102 -0.00101 1.86774 A44 1.54350 -0.00001 0.00000 0.00383 0.00380 1.54729 A45 1.80756 0.00078 0.00000 0.00153 0.00165 1.80921 A46 2.22347 -0.00006 0.00000 -0.00611 -0.00604 2.21743 A47 1.90691 -0.00029 0.00000 0.00025 0.00004 1.90695 A48 2.01377 0.00004 0.00000 0.00353 0.00363 2.01740 A49 1.86420 0.00037 0.00000 0.00224 0.00142 1.86562 A50 1.86419 0.00037 0.00000 0.00224 0.00141 1.86561 D1 0.00024 0.00000 0.00000 -0.00061 -0.00061 -0.00036 D2 2.01834 0.00000 0.00000 -0.00052 -0.00052 2.01782 D3 -2.17057 0.00007 0.00000 0.00170 0.00170 -2.16887 D4 -2.01785 0.00000 0.00000 -0.00074 -0.00075 -2.01859 D5 0.00026 0.00000 0.00000 -0.00066 -0.00066 -0.00040 D6 2.09453 0.00007 0.00000 0.00156 0.00156 2.09608 D7 2.17104 -0.00007 0.00000 -0.00289 -0.00289 2.16815 D8 -2.09405 -0.00007 0.00000 -0.00281 -0.00281 -2.09685 D9 0.00023 0.00000 0.00000 -0.00059 -0.00059 -0.00036 D10 0.55728 0.00022 0.00000 -0.00207 -0.00207 0.55521 D11 -2.99681 -0.00011 0.00000 -0.00732 -0.00733 -3.00414 D12 -1.21502 -0.00014 0.00000 -0.00139 -0.00140 -1.21643 D13 2.73528 0.00020 0.00000 -0.00419 -0.00419 2.73109 D14 -0.81880 -0.00014 0.00000 -0.00945 -0.00945 -0.82825 D15 0.96299 -0.00016 0.00000 -0.00352 -0.00353 0.95946 D16 -1.54764 0.00020 0.00000 -0.00448 -0.00448 -1.55212 D17 1.18146 -0.00014 0.00000 -0.00974 -0.00974 1.17172 D18 2.96325 -0.00016 0.00000 -0.00381 -0.00381 2.95943 D19 -0.55762 -0.00022 0.00000 0.00302 0.00303 -0.55459 D20 2.99656 0.00011 0.00000 0.00773 0.00774 3.00430 D21 1.21472 0.00014 0.00000 0.00193 0.00194 1.21666 D22 -2.73563 -0.00020 0.00000 0.00514 0.00514 -2.73049 D23 0.81854 0.00014 0.00000 0.00986 0.00986 0.82840 D24 -0.96330 0.00016 0.00000 0.00406 0.00406 -0.95924 D25 1.54728 -0.00020 0.00000 0.00546 0.00546 1.55274 D26 -1.18173 0.00013 0.00000 0.01018 0.01018 -1.17155 D27 -2.96357 0.00016 0.00000 0.00437 0.00438 -2.95919 D28 2.80315 -0.00020 0.00000 0.00010 0.00011 2.80327 D29 0.08676 0.00014 0.00000 0.00515 0.00514 0.09190 D30 -1.74575 -0.00005 0.00000 -0.00099 -0.00101 -1.74677 D31 -0.58829 -0.00023 0.00000 0.00243 0.00243 -0.58586 D32 2.97850 0.00011 0.00000 0.00748 0.00746 2.98596 D33 1.14599 -0.00008 0.00000 0.00134 0.00130 1.14729 D34 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 D35 2.89256 -0.00002 0.00000 0.00247 0.00246 2.89502 D36 -2.89249 0.00002 0.00000 -0.00246 -0.00244 -2.89493 D37 0.00005 0.00000 0.00000 0.00003 0.00003 0.00008 D38 1.12890 0.00003 0.00000 0.00036 0.00038 1.12928 D39 -1.11979 0.00012 0.00000 0.00566 0.00563 -1.11416 D40 -3.14008 0.00001 0.00000 0.00091 0.00076 -3.13932 D41 -0.99306 0.00011 0.00000 0.00041 0.00045 -0.99261 D42 3.04143 0.00020 0.00000 0.00572 0.00570 3.04713 D43 1.02114 0.00009 0.00000 0.00097 0.00083 1.02197 D44 -3.11010 0.00003 0.00000 0.00083 0.00088 -3.10922 D45 0.92439 0.00012 0.00000 0.00613 0.00613 0.93052 D46 -1.09590 0.00001 0.00000 0.00138 0.00126 -1.09464 D47 0.58833 0.00023 0.00000 -0.00278 -0.00277 0.58556 D48 -2.97855 -0.00011 0.00000 -0.00726 -0.00724 -2.98579 D49 -1.14600 0.00008 0.00000 -0.00126 -0.00122 -1.14722 D50 -2.80308 0.00020 0.00000 -0.00040 -0.00041 -2.80349 D51 -0.08678 -0.00014 0.00000 -0.00489 -0.00488 -0.09166 D52 1.74577 0.00005 0.00000 0.00112 0.00114 1.74691 D53 -1.12908 -0.00003 0.00000 0.00001 -0.00002 -1.12909 D54 1.11963 -0.00012 0.00000 -0.00529 -0.00526 1.11436 D55 3.13992 -0.00001 0.00000 -0.00053 -0.00038 3.13954 D56 0.99285 -0.00011 0.00000 0.00004 0.00000 0.99285 D57 -3.04163 -0.00020 0.00000 -0.00527 -0.00525 -3.04688 D58 -1.02134 -0.00009 0.00000 -0.00051 -0.00037 -1.02171 D59 3.10990 -0.00003 0.00000 -0.00042 -0.00047 3.10943 D60 -0.92458 -0.00012 0.00000 -0.00572 -0.00572 -0.93030 D61 1.09572 -0.00001 0.00000 -0.00097 -0.00084 1.09488 D62 2.00432 0.00016 0.00000 0.06473 0.06464 2.06895 D63 -2.16404 0.00022 0.00000 0.06448 0.06457 -2.09946 D64 -0.08207 0.00009 0.00000 0.06704 0.06703 -0.01504 D65 -2.00426 -0.00016 0.00000 -0.06498 -0.06489 -2.06915 D66 2.16408 -0.00022 0.00000 -0.06468 -0.06477 2.09931 D67 0.08211 -0.00009 0.00000 -0.06724 -0.06723 0.01488 D68 0.00012 0.00000 0.00000 -0.00026 -0.00026 -0.00014 D69 1.77107 -0.00014 0.00000 0.00117 0.00116 1.77222 D70 -1.94667 -0.00071 0.00000 -0.00164 -0.00169 -1.94836 D71 -1.77097 0.00014 0.00000 -0.00100 -0.00099 -1.77196 D72 -0.00003 0.00000 0.00000 0.00043 0.00043 0.00040 D73 2.56542 -0.00058 0.00000 -0.00238 -0.00242 2.56300 D74 1.94687 0.00071 0.00000 0.00104 0.00109 1.94796 D75 -2.56537 0.00058 0.00000 0.00247 0.00251 -2.56287 D76 0.00008 0.00000 0.00000 -0.00034 -0.00034 -0.00026 D77 1.93553 0.00019 0.00000 0.04164 0.04162 1.97716 D78 -0.05136 0.00006 0.00000 0.04222 0.04222 -0.00914 D79 -2.69328 0.00058 0.00000 0.04734 0.04739 -2.64589 D80 -1.93565 -0.00018 0.00000 -0.04137 -0.04136 -1.97701 D81 0.05124 -0.00006 0.00000 -0.04168 -0.04168 0.00956 D82 2.69325 -0.00058 0.00000 -0.04750 -0.04756 2.64569 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178962 0.001800 NO RMS Displacement 0.023926 0.001200 NO Predicted change in Energy=-9.482729D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.114429 0.779419 -0.582783 2 6 0 2.114590 -0.778807 -0.583173 3 1 0 1.973504 1.172952 -1.598444 4 1 0 3.103099 1.139672 -0.266406 5 1 0 1.973377 -1.171878 -1.598975 6 1 0 3.103471 -1.138998 -0.267372 7 6 0 0.728888 0.705501 1.517996 8 1 0 0.244409 1.245532 2.328069 9 6 0 1.078925 1.366507 0.354370 10 1 0 0.941613 2.445219 0.297906 11 6 0 0.729178 -0.705989 1.517784 12 1 0 0.244909 -1.246447 2.327701 13 6 0 1.079560 -1.366564 0.354051 14 1 0 0.942538 -2.445293 0.297232 15 6 0 -2.517611 -0.000136 0.222809 16 6 0 -0.708469 -0.691100 -0.942072 17 6 0 -0.708424 0.691211 -0.941835 18 1 0 -2.548483 -0.000247 1.319431 19 1 0 -0.351882 -1.342321 -1.727520 20 1 0 -0.352060 1.342535 -1.727314 21 1 0 -3.540079 -0.000190 -0.185199 22 8 0 -1.815627 1.149472 -0.238356 23 8 0 -1.815436 -1.149610 -0.238509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558226 0.000000 3 H 1.098314 2.204550 0.000000 4 H 1.098792 2.181296 1.746831 0.000000 5 H 2.204564 1.098318 2.344830 2.897461 0.000000 6 H 2.181287 1.098797 2.897186 2.278670 1.746815 7 C 2.517630 2.922028 3.388182 3.001579 3.845623 8 H 3.491031 4.008847 4.290984 3.861944 4.924924 9 C 1.514991 2.560070 2.156668 2.129342 3.325508 10 H 2.219459 3.542106 2.505914 2.587455 4.212611 11 C 2.921942 2.517675 3.845731 3.496470 3.388107 12 H 4.008760 3.491071 4.925053 4.537863 4.290914 13 C 2.560050 1.514970 3.325735 3.280380 2.156646 14 H 3.542107 2.219458 4.212858 4.223468 2.505956 15 C 4.765762 4.765839 4.986303 5.755943 4.986066 16 C 3.203166 2.847133 3.331440 4.282091 2.802672 17 C 2.846964 3.202968 2.802847 3.896798 3.330915 18 H 5.095984 5.096107 5.508063 5.979521 5.507907 19 H 3.448898 2.776790 3.427927 4.498004 2.335039 20 H 2.776800 3.448697 2.335297 3.756797 3.427302 21 H 5.721829 5.721880 5.811465 6.740749 5.811180 22 O 3.962438 4.391328 4.025904 4.918816 4.647204 23 O 4.391301 3.962499 4.647557 5.425272 4.025726 6 7 8 9 10 6 H 0.000000 7 C 3.496907 0.000000 8 H 4.538340 1.087461 0.000000 9 C 3.280687 1.383286 2.146285 0.000000 10 H 4.223717 2.135531 2.459045 1.088881 0.000000 11 C 3.001924 1.411490 2.167948 2.402310 3.385756 12 H 3.862295 2.167939 2.491979 3.378927 4.270113 13 C 2.129359 2.402331 3.378945 2.733071 3.814692 14 H 2.587434 3.385766 4.270114 3.814667 4.890512 15 C 5.756202 3.565836 3.689521 3.849688 4.236937 16 C 3.897015 3.173078 3.918206 3.018160 3.754573 17 C 4.281952 2.849007 3.450715 2.308851 2.708528 18 H 5.979907 3.358373 3.220181 3.994678 4.382304 19 H 3.756706 3.986855 4.847716 3.703947 4.485637 20 H 4.497792 3.479410 4.100160 2.526203 2.644053 21 H 6.740949 4.650048 4.710699 4.847081 5.128253 22 O 5.425446 3.123530 3.292341 2.962577 3.093366 23 O 4.919004 3.605597 4.070257 3.880680 4.562002 11 12 13 14 15 11 C 0.000000 12 H 1.087463 0.000000 13 C 1.383258 2.146244 0.000000 14 H 2.135520 2.459008 1.088880 0.000000 15 C 3.566066 3.689902 3.850194 4.237566 0.000000 16 C 2.849200 3.450906 2.309380 2.709039 2.259950 17 C 3.173105 3.918320 3.018385 3.754814 2.259981 18 H 3.358642 3.220662 3.995183 4.382964 1.097056 19 H 3.479311 4.100020 2.526371 2.644180 3.208680 20 H 3.987002 4.847922 3.704164 4.485801 3.208639 21 H 4.650253 4.711046 4.847560 5.128853 1.100868 22 O 3.605939 4.070735 3.881172 4.562528 1.423747 23 O 3.123528 3.292390 2.962972 3.093904 1.423782 16 17 18 19 20 16 C 0.000000 17 C 1.382311 0.000000 18 H 2.996218 2.996207 0.000000 19 H 1.080820 2.208999 3.988750 0.000000 20 H 2.208915 1.080831 3.988733 2.684856 0.000000 21 H 3.011350 3.011445 1.801991 3.787436 3.787413 22 O 2.260248 1.389526 2.070177 3.251029 2.096735 23 O 1.389463 2.260258 2.070162 2.096731 3.250969 21 22 23 21 H 0.000000 22 O 2.073230 0.000000 23 O 2.073258 2.299082 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.083204 0.779403 -0.689649 2 6 0 2.083325 -0.778823 -0.690064 3 1 0 1.895952 1.172950 -1.697792 4 1 0 3.085321 1.139638 -0.418844 5 1 0 1.895768 -1.171880 -1.698345 6 1 0 3.085618 -1.139032 -0.419854 7 6 0 0.795253 0.705476 1.472336 8 1 0 0.348361 1.245504 2.303738 9 6 0 1.091681 1.366492 0.293918 10 1 0 0.951943 2.445207 0.243810 11 6 0 0.795513 -0.706014 1.472094 12 1 0 0.348809 -1.246476 2.303317 13 6 0 1.092263 -1.366579 0.293537 14 1 0 0.952769 -2.445305 0.243036 15 6 0 -2.507128 -0.000101 0.327070 16 6 0 -0.753200 -0.691075 -0.919392 17 6 0 -0.753125 0.691236 -0.919142 18 1 0 -2.487782 -0.000226 1.423955 19 1 0 -0.432940 -1.342291 -1.720344 20 1 0 -0.433071 1.342565 -1.720098 21 1 0 -3.547196 -0.000137 -0.033719 22 8 0 -1.826967 1.149503 -0.165724 23 8 0 -1.826816 -1.149579 -0.165914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294186 1.0021322 0.9342816 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8481875657 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq2_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000102 -0.002197 -0.000037 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276923 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073175 -0.000078907 -0.000036486 2 6 -0.000065181 0.000080736 -0.000035690 3 1 0.000024832 -0.000015104 0.000009419 4 1 -0.000041486 -0.000015470 0.000016637 5 1 0.000024775 0.000015266 0.000009914 6 1 -0.000042358 0.000015347 0.000016306 7 6 0.000113806 0.000068185 -0.000102845 8 1 -0.000006292 0.000015781 -0.000026901 9 6 0.000058354 0.000021112 0.000095521 10 1 -0.000004194 -0.000013153 -0.000035570 11 6 0.000114337 -0.000064970 -0.000094769 12 1 -0.000004648 -0.000016164 -0.000026373 13 6 0.000048636 -0.000025252 0.000085433 14 1 -0.000001015 0.000012361 -0.000033597 15 6 -0.000012717 -0.000003794 0.000306179 16 6 -0.000081170 0.000198285 -0.000080149 17 6 -0.000103882 -0.000197355 -0.000095007 18 1 -0.000162823 0.000000162 -0.000376624 19 1 0.000046808 -0.000072181 0.000102971 20 1 0.000049749 0.000072797 0.000106626 21 1 0.000007703 -0.000000272 -0.000180957 22 8 0.000063260 -0.000157594 0.000188488 23 8 0.000046682 0.000160184 0.000187476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376624 RMS 0.000099601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371495 RMS 0.000069790 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02831 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05474 0.07199 0.07205 0.07503 Eigenvalues --- 0.07549 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09511 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19002 Eigenvalues --- 0.23518 0.25511 0.25892 0.26095 0.28656 Eigenvalues --- 0.29780 0.29950 0.30414 0.31514 0.31907 Eigenvalues --- 0.32075 0.32721 0.33949 0.35270 0.35274 Eigenvalues --- 0.35973 0.36063 0.37482 0.38793 0.39111 Eigenvalues --- 0.41536 0.41725 0.43841 Eigenvectors required to have negative eigenvalues: R12 R16 D73 D75 D82 1 0.56189 0.56182 0.17437 -0.17436 0.15275 D79 R21 D47 D31 D10 1 -0.15272 -0.12458 -0.11761 0.11759 -0.11189 RFO step: Lambda0=2.232882287D-07 Lambda=-1.56686123D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03948033 RMS(Int)= 0.00176316 Iteration 2 RMS(Cart)= 0.00212626 RMS(Int)= 0.00049973 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00049973 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R2 2.07551 -0.00002 0.00000 0.00011 0.00011 2.07562 R3 2.07642 -0.00004 0.00000 -0.00014 -0.00014 2.07628 R4 2.86292 -0.00005 0.00000 -0.00032 -0.00021 2.86271 R5 2.07552 -0.00002 0.00000 0.00005 0.00005 2.07557 R6 2.07642 -0.00004 0.00000 -0.00021 -0.00021 2.07621 R7 2.86288 -0.00005 0.00000 0.00005 0.00016 2.86304 R8 2.05500 -0.00001 0.00000 -0.00032 -0.00032 2.05468 R9 2.61403 -0.00015 0.00000 -0.00027 -0.00034 2.61369 R10 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R11 2.05769 -0.00001 0.00000 0.00007 0.00007 2.05776 R12 4.36310 0.00002 0.00000 0.00164 0.00160 4.36469 R13 2.05501 -0.00001 0.00000 -0.00036 -0.00036 2.05465 R14 2.61398 -0.00015 0.00000 0.00026 0.00018 2.61416 R15 2.05768 -0.00001 0.00000 0.00010 0.00010 2.05778 R16 4.36410 0.00002 0.00000 -0.00768 -0.00771 4.35638 R17 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07061 R18 2.08034 0.00006 0.00000 0.00402 0.00402 2.08436 R19 2.69049 -0.00011 0.00000 -0.00239 -0.00249 2.68800 R20 2.69056 -0.00012 0.00000 -0.00305 -0.00312 2.68743 R21 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R22 2.04245 -0.00002 0.00000 0.00065 0.00065 2.04311 R23 2.62570 0.00005 0.00000 0.00061 0.00066 2.62637 R24 2.04247 -0.00002 0.00000 0.00045 0.00045 2.04293 R25 2.62582 0.00004 0.00000 -0.00055 -0.00053 2.62529 A1 1.93702 -0.00001 0.00000 0.00002 0.00006 1.93708 A2 1.90481 0.00000 0.00000 0.00023 0.00022 1.90503 A3 1.96898 0.00002 0.00000 0.00001 -0.00004 1.96894 A4 1.83821 0.00001 0.00000 -0.00025 -0.00026 1.83796 A5 1.92355 0.00002 0.00000 -0.00025 -0.00024 1.92332 A6 1.88582 -0.00003 0.00000 0.00024 0.00025 1.88607 A7 1.93703 -0.00001 0.00000 -0.00013 -0.00009 1.93694 A8 1.90480 0.00000 0.00000 0.00039 0.00037 1.90517 A9 1.96898 0.00001 0.00000 0.00001 -0.00003 1.96895 A10 1.83818 0.00001 0.00000 0.00007 0.00007 1.83824 A11 1.92354 0.00002 0.00000 -0.00016 -0.00015 1.92340 A12 1.88586 -0.00002 0.00000 -0.00017 -0.00016 1.88571 A13 2.09678 -0.00003 0.00000 0.00026 0.00022 2.09700 A14 2.09071 0.00002 0.00000 0.00040 0.00034 2.09105 A15 2.06880 0.00001 0.00000 0.00014 0.00022 2.06902 A16 2.10382 -0.00002 0.00000 0.00128 0.00124 2.10506 A17 2.02419 0.00000 0.00000 -0.00078 -0.00063 2.02356 A18 1.63935 -0.00007 0.00000 0.00116 0.00099 1.64034 A19 2.07727 0.00002 0.00000 0.00005 -0.00005 2.07722 A20 1.70783 0.00006 0.00000 -0.00406 -0.00394 1.70389 A21 1.73454 0.00000 0.00000 0.00176 0.00179 1.73633 A22 2.09069 0.00002 0.00000 0.00055 0.00050 2.09118 A23 2.06886 0.00000 0.00000 -0.00046 -0.00038 2.06849 A24 2.09676 -0.00003 0.00000 0.00053 0.00049 2.09724 A25 2.10394 -0.00002 0.00000 0.00010 0.00006 2.10401 A26 2.02421 0.00000 0.00000 -0.00105 -0.00091 2.02331 A27 1.63913 -0.00007 0.00000 0.00320 0.00303 1.64216 A28 2.07730 0.00002 0.00000 -0.00023 -0.00033 2.07697 A29 1.70760 0.00006 0.00000 -0.00189 -0.00176 1.70584 A30 1.73457 0.00000 0.00000 0.00163 0.00166 1.73624 A31 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 A32 1.91531 0.00006 0.00000 -0.00231 -0.00160 1.91371 A33 1.91525 0.00006 0.00000 -0.00167 -0.00096 1.91428 A34 1.91551 -0.00001 0.00000 0.00206 0.00270 1.91821 A35 1.91551 -0.00001 0.00000 0.00209 0.00272 1.91824 A36 1.87945 -0.00010 0.00000 0.00053 -0.00218 1.87727 A37 1.86750 0.00000 0.00000 0.00128 0.00129 1.86879 A38 1.54699 -0.00014 0.00000 0.00057 0.00046 1.54744 A39 1.80917 0.00018 0.00000 -0.00668 -0.00615 1.80303 A40 2.21760 0.00008 0.00000 0.00001 0.00025 2.21785 A41 1.90703 -0.00006 0.00000 -0.00111 -0.00199 1.90504 A42 2.01750 -0.00004 0.00000 0.00361 0.00408 2.02158 A43 1.86774 0.00000 0.00000 -0.00108 -0.00105 1.86669 A44 1.54729 -0.00014 0.00000 -0.00256 -0.00267 1.54463 A45 1.80921 0.00017 0.00000 -0.00694 -0.00641 1.80279 A46 2.21743 0.00009 0.00000 0.00169 0.00192 2.21935 A47 1.90695 -0.00005 0.00000 -0.00034 -0.00125 1.90570 A48 2.01740 -0.00004 0.00000 0.00452 0.00498 2.02238 A49 1.86562 0.00011 0.00000 0.00164 -0.00185 1.86377 A50 1.86561 0.00010 0.00000 0.00175 -0.00165 1.86395 D1 -0.00036 0.00000 0.00000 0.00352 0.00352 0.00316 D2 2.01782 0.00000 0.00000 0.00376 0.00377 2.02160 D3 -2.16887 -0.00003 0.00000 0.00383 0.00381 -2.16506 D4 -2.01859 0.00000 0.00000 0.00368 0.00367 -2.01492 D5 -0.00040 0.00000 0.00000 0.00392 0.00392 0.00351 D6 2.09608 -0.00002 0.00000 0.00398 0.00396 2.10004 D7 2.16815 0.00003 0.00000 0.00322 0.00323 2.17138 D8 -2.09685 0.00002 0.00000 0.00346 0.00348 -2.09337 D9 -0.00036 0.00000 0.00000 0.00352 0.00352 0.00316 D10 0.55521 0.00000 0.00000 -0.00388 -0.00391 0.55130 D11 -3.00414 0.00001 0.00000 -0.00249 -0.00253 -3.00667 D12 -1.21643 -0.00003 0.00000 -0.00006 -0.00012 -1.21654 D13 2.73109 0.00001 0.00000 -0.00403 -0.00403 2.72706 D14 -0.82825 0.00002 0.00000 -0.00265 -0.00265 -0.83091 D15 0.95946 -0.00002 0.00000 -0.00021 -0.00025 0.95921 D16 -1.55212 0.00001 0.00000 -0.00433 -0.00432 -1.55644 D17 1.17172 0.00002 0.00000 -0.00294 -0.00294 1.16878 D18 2.95943 -0.00002 0.00000 -0.00051 -0.00053 2.95890 D19 -0.55459 0.00000 0.00000 -0.00211 -0.00208 -0.55667 D20 3.00430 -0.00001 0.00000 0.00096 0.00099 3.00529 D21 1.21666 0.00003 0.00000 -0.00234 -0.00228 1.21439 D22 -2.73049 -0.00001 0.00000 -0.00182 -0.00182 -2.73231 D23 0.82840 -0.00002 0.00000 0.00124 0.00125 0.82965 D24 -0.95924 0.00002 0.00000 -0.00205 -0.00202 -0.96125 D25 1.55274 -0.00001 0.00000 -0.00173 -0.00174 1.55101 D26 -1.17155 -0.00002 0.00000 0.00134 0.00134 -1.17022 D27 -2.95919 0.00001 0.00000 -0.00196 -0.00193 -2.96112 D28 2.80327 0.00002 0.00000 -0.00117 -0.00113 2.80214 D29 0.09190 0.00001 0.00000 -0.00242 -0.00243 0.08947 D30 -1.74677 -0.00003 0.00000 -0.00202 -0.00211 -1.74888 D31 -0.58586 0.00000 0.00000 0.00247 0.00246 -0.58340 D32 2.98596 0.00000 0.00000 0.00122 0.00116 2.98712 D33 1.14729 -0.00004 0.00000 0.00162 0.00148 1.14877 D34 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D35 2.89502 -0.00002 0.00000 0.00284 0.00279 2.89781 D36 -2.89493 0.00002 0.00000 -0.00363 -0.00358 -2.89852 D37 0.00008 0.00000 0.00000 -0.00077 -0.00077 -0.00069 D38 1.12928 0.00001 0.00000 -0.00182 -0.00171 1.12757 D39 -1.11416 -0.00003 0.00000 -0.00244 -0.00255 -1.11671 D40 -3.13932 0.00003 0.00000 -0.00580 -0.00644 3.13743 D41 -0.99261 0.00003 0.00000 -0.00269 -0.00253 -0.99514 D42 3.04713 -0.00001 0.00000 -0.00331 -0.00337 3.04376 D43 1.02197 0.00005 0.00000 -0.00667 -0.00725 1.01472 D44 -3.10922 0.00000 0.00000 -0.00208 -0.00185 -3.11107 D45 0.93052 -0.00004 0.00000 -0.00270 -0.00269 0.92783 D46 -1.09464 0.00002 0.00000 -0.00606 -0.00657 -1.10121 D47 0.58556 0.00000 0.00000 0.00046 0.00047 0.58603 D48 -2.98579 0.00000 0.00000 -0.00289 -0.00283 -2.98862 D49 -1.14722 0.00004 0.00000 -0.00218 -0.00204 -1.14926 D50 -2.80349 -0.00002 0.00000 0.00333 0.00329 -2.80020 D51 -0.09166 -0.00001 0.00000 -0.00001 0.00000 -0.09166 D52 1.74691 0.00003 0.00000 0.00069 0.00078 1.74769 D53 -1.12909 -0.00001 0.00000 -0.00014 -0.00025 -1.12934 D54 1.11436 0.00003 0.00000 0.00035 0.00047 1.11484 D55 3.13954 -0.00002 0.00000 0.00361 0.00424 -3.13941 D56 0.99285 -0.00003 0.00000 0.00030 0.00014 0.99299 D57 -3.04688 0.00001 0.00000 0.00079 0.00086 -3.04602 D58 -1.02171 -0.00005 0.00000 0.00405 0.00462 -1.01708 D59 3.10943 0.00000 0.00000 -0.00003 -0.00026 3.10916 D60 -0.93030 0.00004 0.00000 0.00046 0.00045 -0.92985 D61 1.09488 -0.00001 0.00000 0.00372 0.00422 1.09909 D62 2.06895 0.00016 0.00000 0.13572 0.13529 2.20424 D63 -2.09946 0.00019 0.00000 0.13473 0.13511 -1.96435 D64 -0.01504 0.00011 0.00000 0.13873 0.13864 0.12360 D65 -2.06915 -0.00016 0.00000 -0.13382 -0.13339 -2.20254 D66 2.09931 -0.00019 0.00000 -0.13326 -0.13364 1.96567 D67 0.01488 -0.00010 0.00000 -0.13724 -0.13715 -0.12227 D68 -0.00014 0.00000 0.00000 0.00140 0.00140 0.00126 D69 1.77222 -0.00015 0.00000 -0.00213 -0.00215 1.77008 D70 -1.94836 -0.00018 0.00000 0.01013 0.00991 -1.93844 D71 -1.77196 0.00014 0.00000 -0.00043 -0.00041 -1.77237 D72 0.00040 0.00000 0.00000 -0.00396 -0.00396 -0.00356 D73 2.56300 -0.00003 0.00000 0.00831 0.00811 2.57111 D74 1.94796 0.00018 0.00000 -0.00622 -0.00600 1.94196 D75 -2.56287 0.00003 0.00000 -0.00975 -0.00955 -2.57241 D76 -0.00026 0.00000 0.00000 0.00251 0.00252 0.00225 D77 1.97716 0.00013 0.00000 0.08198 0.08182 2.05897 D78 -0.00914 0.00006 0.00000 0.08426 0.08416 0.07502 D79 -2.64589 0.00005 0.00000 0.08030 0.08039 -2.56549 D80 -1.97701 -0.00013 0.00000 -0.08346 -0.08329 -2.06029 D81 0.00956 -0.00007 0.00000 -0.08823 -0.08812 -0.07856 D82 2.64569 -0.00005 0.00000 -0.07833 -0.07840 2.56729 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301179 0.001800 NO RMS Displacement 0.039366 0.001200 NO Predicted change in Energy=-9.023134D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.116686 0.779099 -0.594627 2 6 0 2.116830 -0.778813 -0.593698 3 1 0 1.960069 1.171860 -1.608350 4 1 0 3.110037 1.139801 -0.294070 5 1 0 1.963485 -1.172657 -1.607471 6 1 0 3.109103 -1.139105 -0.289248 7 6 0 0.758806 0.705927 1.524916 8 1 0 0.287607 1.246584 2.342145 9 6 0 1.095579 1.366898 0.357577 10 1 0 0.959634 2.445945 0.303525 11 6 0 0.757663 -0.705370 1.524549 12 1 0 0.285647 -1.245810 2.341426 13 6 0 1.092716 -1.365747 0.356087 14 1 0 0.956375 -2.444744 0.301762 15 6 0 -2.554251 -0.001583 0.197031 16 6 0 -0.711597 -0.690858 -0.910158 17 6 0 -0.713286 0.691442 -0.909884 18 1 0 -2.707861 -0.002453 1.281928 19 1 0 -0.367463 -1.342051 -1.701637 20 1 0 -0.368356 1.345024 -1.698915 21 1 0 -3.526690 -0.001260 -0.323510 22 8 0 -1.803387 1.146583 -0.178771 23 8 0 -1.802926 -1.148270 -0.181217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557911 0.000000 3 H 1.098373 2.204363 0.000000 4 H 1.098721 2.181127 1.746650 0.000000 5 H 2.204240 1.098346 2.344519 2.896043 0.000000 6 H 2.181205 1.098683 2.898425 2.278911 1.746791 7 C 2.518264 2.921850 3.387843 3.004204 3.846060 8 H 3.491232 4.008424 4.290584 3.863566 4.925521 9 C 1.514879 2.559678 2.156444 2.129380 3.326261 10 H 2.218969 3.541634 2.505879 2.585994 4.213538 11 C 2.922584 2.517876 3.845104 3.499385 3.388497 12 H 4.009160 3.490884 4.924382 4.540281 4.291186 13 C 2.559831 1.515055 3.324268 3.281777 2.156636 14 H 3.541609 2.218971 4.211383 4.224007 2.505523 15 C 4.801441 4.800868 5.001544 5.798973 5.003756 16 C 3.203048 2.847435 3.330914 4.282028 2.806143 17 C 2.848826 3.204868 2.804546 3.898468 3.335655 18 H 5.235316 5.234343 5.614470 6.134855 5.616001 19 H 3.449020 2.777855 3.427222 4.498204 2.338991 20 H 2.777617 3.450845 2.336611 3.756983 3.432864 21 H 5.703521 5.703236 5.756000 6.734169 5.758710 22 O 3.959160 4.387187 4.025908 4.914781 4.648589 23 O 4.387370 3.958677 4.645410 5.420812 4.027486 6 7 8 9 10 6 H 0.000000 7 C 3.495601 0.000000 8 H 4.536141 1.087291 0.000000 9 C 3.279132 1.383104 2.146113 0.000000 10 H 4.221869 2.135366 2.458873 1.088920 0.000000 11 C 3.001209 1.411297 2.167842 2.402145 3.385628 12 H 3.860535 2.167913 2.492395 3.379036 4.270404 13 C 2.129234 2.401977 3.378891 2.732647 3.814377 14 H 2.586160 3.385538 4.270400 3.814591 4.890690 15 C 5.796895 3.638708 3.773008 3.901253 4.283588 16 C 3.896691 3.169019 3.915299 3.017847 3.755739 17 C 4.283310 2.845262 3.447559 2.309695 2.710960 18 H 6.131691 3.546636 3.414232 4.146770 4.516906 19 H 3.757997 3.984137 4.845856 3.703952 4.486733 20 H 4.500086 3.474482 4.095136 2.524429 2.642981 21 H 6.732726 4.720410 4.817852 4.868378 5.148698 22 O 5.419329 3.108305 3.276777 2.956385 3.091154 23 O 4.913225 3.593245 4.058695 3.875267 4.559067 11 12 13 14 15 11 C 0.000000 12 H 1.087273 0.000000 13 C 1.383352 2.146466 0.000000 14 H 2.135444 2.459176 1.088933 0.000000 15 C 3.636811 3.769821 3.896999 4.278375 0.000000 16 C 2.843719 3.446051 2.305298 2.706842 2.257507 17 C 3.168792 3.914311 3.016016 3.753867 2.257143 18 H 3.544406 3.410215 4.142479 4.511334 1.095718 19 H 3.475565 4.096606 2.523274 2.642364 3.191212 20 H 3.982807 4.844016 3.702167 4.485527 3.191566 21 H 4.718768 4.815050 4.864420 5.143874 1.102996 22 O 3.590265 4.054503 3.871083 4.554648 1.422431 23 O 3.108442 3.276489 2.953088 3.086722 1.422129 16 17 18 19 20 16 C 0.000000 17 C 1.382301 0.000000 18 H 3.043716 3.043659 0.000000 19 H 1.081166 2.209425 4.021647 0.000000 20 H 2.210151 1.081071 4.021741 2.687076 0.000000 21 H 2.957101 2.956165 1.802197 3.698332 3.698552 22 O 2.259009 1.389244 2.066881 3.251814 2.099888 23 O 1.389813 2.258941 2.067026 2.099948 3.252370 21 22 23 21 H 0.000000 22 O 2.075636 0.000000 23 O 2.075389 2.294854 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.083988 0.776512 -0.702621 2 6 0 2.083064 -0.781395 -0.699065 3 1 0 1.887286 1.167711 -1.709942 4 1 0 3.088806 1.136942 -0.442587 5 1 0 1.889072 -1.176803 -1.705238 6 1 0 3.086449 -1.141951 -0.433880 7 6 0 0.811795 0.707914 1.469584 8 1 0 0.373996 1.250293 2.304065 9 6 0 1.102144 1.366684 0.288611 10 1 0 0.964914 2.445745 0.238208 11 6 0 0.809637 -0.703380 1.471649 12 1 0 0.370242 -1.242097 2.307637 13 6 0 1.097286 -1.365956 0.291854 14 1 0 0.958119 -2.444936 0.244841 15 6 0 -2.552155 0.000771 0.276276 16 6 0 -0.755683 -0.691770 -0.902457 17 6 0 -0.756379 0.690529 -0.904451 18 1 0 -2.662312 0.001823 1.366442 19 1 0 -0.443897 -1.344543 -1.705947 20 1 0 -0.442774 1.342532 -1.707732 21 1 0 -3.544608 0.000985 -0.205011 22 8 0 -1.816086 1.147729 -0.131154 23 8 0 -1.817350 -1.147124 -0.129738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399702 0.9975025 0.9284059 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5647431765 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq2_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000808 -0.000520 0.000312 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490424272 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171691 -0.000078322 -0.000064076 2 6 -0.000241542 0.000065875 -0.000069119 3 1 -0.000008693 -0.000022128 0.000007571 4 1 -0.000009657 0.000024542 0.000032277 5 1 -0.000007714 0.000020976 0.000004009 6 1 -0.000001991 -0.000023261 0.000034385 7 6 0.000115307 0.000174528 -0.000098077 8 1 -0.000128087 -0.000003078 -0.000060147 9 6 -0.000023393 0.000067316 0.000097973 10 1 -0.000019826 -0.000008976 -0.000002432 11 6 0.000100096 -0.000199952 -0.000176340 12 1 -0.000140265 0.000005568 -0.000063617 13 6 0.000061538 -0.000033185 0.000185688 14 1 -0.000052039 0.000016377 -0.000022567 15 6 -0.000053597 0.000043022 0.000168034 16 6 0.000008480 -0.000045007 -0.000646251 17 6 0.000238013 0.000038819 -0.000536290 18 1 0.000088721 -0.000006181 -0.000217781 19 1 0.000209490 0.000012791 0.000098336 20 1 0.000178939 -0.000021807 0.000065136 21 1 0.000221993 0.000007187 -0.000314432 22 8 -0.000267139 0.000452117 0.000785543 23 8 -0.000096945 -0.000487222 0.000792175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792175 RMS 0.000215611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000488691 RMS 0.000107255 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00008 0.00023 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02529 0.02831 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07205 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09506 0.10037 0.10655 0.10964 0.11804 Eigenvalues --- 0.11872 0.12667 0.14567 0.18628 0.18991 Eigenvalues --- 0.23390 0.25508 0.25891 0.25956 0.28656 Eigenvalues --- 0.29608 0.29901 0.30413 0.31513 0.31906 Eigenvalues --- 0.32031 0.32719 0.33947 0.35269 0.35273 Eigenvalues --- 0.35973 0.36063 0.37398 0.38793 0.39098 Eigenvalues --- 0.41533 0.41664 0.43839 Eigenvectors required to have negative eigenvalues: R16 R12 D75 D73 D79 1 0.56179 0.56171 -0.17481 0.17472 -0.15241 D82 R21 D31 D47 D10 1 0.15228 -0.12434 0.11767 -0.11763 -0.11197 RFO step: Lambda0=5.226221591D-09 Lambda=-4.59153005D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05943928 RMS(Int)= 0.03340438 Iteration 2 RMS(Cart)= 0.04531109 RMS(Int)= 0.00469426 Iteration 3 RMS(Cart)= 0.00285063 RMS(Int)= 0.00395270 Iteration 4 RMS(Cart)= 0.00000137 RMS(Int)= 0.00395270 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00395270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94403 0.00002 0.00000 -0.00048 0.00184 2.94587 R2 2.07562 -0.00001 0.00000 0.00003 0.00003 2.07565 R3 2.07628 0.00001 0.00000 -0.00022 -0.00022 2.07607 R4 2.86271 -0.00008 0.00000 0.00066 0.00157 2.86428 R5 2.07557 -0.00001 0.00000 0.00034 0.00034 2.07591 R6 2.07621 0.00002 0.00000 0.00047 0.00047 2.07668 R7 2.86304 -0.00011 0.00000 -0.00227 -0.00139 2.86165 R8 2.05468 0.00001 0.00000 -0.00101 -0.00101 2.05367 R9 2.61369 -0.00013 0.00000 0.00097 0.00051 2.61420 R10 2.66697 0.00019 0.00000 -0.00037 -0.00133 2.66563 R11 2.05776 -0.00001 0.00000 0.00027 0.00027 2.05803 R12 4.36469 -0.00028 0.00000 -0.05679 -0.05714 4.30755 R13 2.05465 0.00001 0.00000 -0.00069 -0.00069 2.05396 R14 2.61416 -0.00018 0.00000 -0.00340 -0.00385 2.61031 R15 2.05778 -0.00001 0.00000 0.00000 0.00000 2.05779 R16 4.35638 -0.00028 0.00000 0.01575 0.01530 4.37168 R17 2.07061 -0.00023 0.00000 -0.00727 -0.00727 2.06333 R18 2.08436 -0.00005 0.00000 0.00954 0.00954 2.09390 R19 2.68800 0.00004 0.00000 -0.00780 -0.00816 2.67984 R20 2.68743 0.00010 0.00000 -0.00225 -0.00323 2.68420 R21 2.61217 0.00020 0.00000 0.00172 0.00120 2.61337 R22 2.04311 -0.00001 0.00000 0.00050 0.00050 2.04361 R23 2.62637 0.00039 0.00000 0.00234 0.00222 2.62859 R24 2.04293 0.00000 0.00000 0.00210 0.00210 2.04503 R25 2.62529 0.00049 0.00000 0.01206 0.01271 2.63800 A1 1.93708 -0.00001 0.00000 -0.00075 -0.00049 1.93659 A2 1.90503 0.00000 0.00000 0.00151 0.00143 1.90646 A3 1.96894 0.00003 0.00000 -0.00023 -0.00055 1.96839 A4 1.83796 0.00001 0.00000 0.00112 0.00107 1.83903 A5 1.92332 0.00000 0.00000 -0.00109 -0.00099 1.92233 A6 1.88607 -0.00004 0.00000 -0.00041 -0.00032 1.88575 A7 1.93694 -0.00001 0.00000 0.00038 0.00066 1.93760 A8 1.90517 -0.00001 0.00000 0.00009 0.00003 1.90520 A9 1.96895 0.00004 0.00000 -0.00006 -0.00043 1.96852 A10 1.83824 0.00002 0.00000 -0.00114 -0.00119 1.83705 A11 1.92340 0.00000 0.00000 -0.00115 -0.00104 1.92235 A12 1.88571 -0.00004 0.00000 0.00186 0.00198 1.88768 A13 2.09700 -0.00003 0.00000 0.00083 0.00053 2.09753 A14 2.09105 0.00001 0.00000 0.00008 -0.00033 2.09071 A15 2.06902 0.00001 0.00000 -0.00238 -0.00176 2.06726 A16 2.10506 -0.00001 0.00000 -0.00083 -0.00124 2.10382 A17 2.02356 0.00004 0.00000 -0.00161 -0.00051 2.02305 A18 1.64034 -0.00005 0.00000 0.01321 0.01197 1.65231 A19 2.07722 0.00001 0.00000 -0.00203 -0.00273 2.07449 A20 1.70389 -0.00004 0.00000 -0.00317 -0.00234 1.70155 A21 1.73633 0.00001 0.00000 0.00102 0.00129 1.73762 A22 2.09118 0.00000 0.00000 -0.00114 -0.00156 2.08962 A23 2.06849 0.00002 0.00000 0.00218 0.00284 2.07133 A24 2.09724 -0.00004 0.00000 -0.00097 -0.00127 2.09597 A25 2.10401 0.00000 0.00000 0.00721 0.00674 2.11075 A26 2.02331 0.00003 0.00000 0.00106 0.00215 2.02546 A27 1.64216 -0.00005 0.00000 -0.00083 -0.00209 1.64007 A28 2.07697 0.00001 0.00000 0.00049 -0.00034 2.07663 A29 1.70584 -0.00004 0.00000 -0.01976 -0.01892 1.68692 A30 1.73624 -0.00001 0.00000 0.00042 0.00074 1.73697 A31 1.92162 0.00022 0.00000 0.00797 0.00765 1.92928 A32 1.91371 -0.00014 0.00000 -0.00331 0.00283 1.91654 A33 1.91428 -0.00014 0.00000 -0.00871 -0.00255 1.91173 A34 1.91821 -0.00018 0.00000 0.00566 0.01023 1.92844 A35 1.91824 -0.00017 0.00000 0.00557 0.01018 1.92841 A36 1.87727 0.00041 0.00000 -0.00760 -0.02948 1.84779 A37 1.86879 0.00000 0.00000 -0.00834 -0.00798 1.86081 A38 1.54744 -0.00002 0.00000 -0.01432 -0.01466 1.53278 A39 1.80303 -0.00021 0.00000 -0.03259 -0.02822 1.77481 A40 2.21785 -0.00001 0.00000 0.01057 0.01173 2.22959 A41 1.90504 0.00007 0.00000 -0.00210 -0.00974 1.89530 A42 2.02158 0.00005 0.00000 0.02214 0.02546 2.04704 A43 1.86669 0.00001 0.00000 0.01034 0.01049 1.87719 A44 1.54463 -0.00001 0.00000 0.01031 0.00978 1.55441 A45 1.80279 -0.00017 0.00000 -0.02885 -0.02413 1.77866 A46 2.21935 -0.00002 0.00000 -0.00281 -0.00142 2.21793 A47 1.90570 0.00004 0.00000 -0.00861 -0.01541 1.89029 A48 2.02238 0.00006 0.00000 0.01487 0.01858 2.04096 A49 1.86377 -0.00027 0.00000 -0.01805 -0.04368 1.82008 A50 1.86395 -0.00026 0.00000 -0.01978 -0.04697 1.81698 D1 0.00316 0.00000 0.00000 -0.02104 -0.02104 -0.01788 D2 2.02160 0.00001 0.00000 -0.02214 -0.02209 1.99950 D3 -2.16506 -0.00002 0.00000 -0.01977 -0.01985 -2.18491 D4 -2.01492 -0.00001 0.00000 -0.02286 -0.02291 -2.03783 D5 0.00351 0.00000 0.00000 -0.02396 -0.02396 -0.02045 D6 2.10004 -0.00003 0.00000 -0.02160 -0.02172 2.07832 D7 2.17138 0.00002 0.00000 -0.02323 -0.02313 2.14824 D8 -2.09337 0.00003 0.00000 -0.02433 -0.02418 -2.11755 D9 0.00316 -0.00001 0.00000 -0.02196 -0.02194 -0.01878 D10 0.55130 -0.00008 0.00000 0.01422 0.01399 0.56530 D11 -3.00667 0.00001 0.00000 0.00231 0.00207 -3.00460 D12 -1.21654 0.00000 0.00000 0.00996 0.00960 -1.20694 D13 2.72706 -0.00007 0.00000 0.01223 0.01220 2.73925 D14 -0.83091 0.00002 0.00000 0.00032 0.00027 -0.83064 D15 0.95921 0.00001 0.00000 0.00797 0.00780 0.96701 D16 -1.55644 -0.00007 0.00000 0.01276 0.01277 -1.54367 D17 1.16878 0.00002 0.00000 0.00085 0.00084 1.16962 D18 2.95890 0.00001 0.00000 0.00850 0.00837 2.96727 D19 -0.55667 0.00008 0.00000 0.02434 0.02460 -0.53207 D20 3.00529 -0.00002 0.00000 0.00220 0.00241 3.00771 D21 1.21439 0.00001 0.00000 0.00195 0.00227 1.21665 D22 -2.73231 0.00007 0.00000 0.02476 0.02485 -2.70746 D23 0.82965 -0.00004 0.00000 0.00262 0.00266 0.83232 D24 -0.96125 -0.00001 0.00000 0.00238 0.00252 -0.95874 D25 1.55101 0.00007 0.00000 0.02569 0.02572 1.57673 D26 -1.17022 -0.00003 0.00000 0.00354 0.00353 -1.16668 D27 -2.96112 0.00000 0.00000 0.00330 0.00339 -2.95773 D28 2.80214 0.00013 0.00000 0.00103 0.00137 2.80351 D29 0.08947 0.00003 0.00000 0.01319 0.01311 0.10259 D30 -1.74888 0.00005 0.00000 0.01452 0.01381 -1.73507 D31 -0.58340 0.00009 0.00000 -0.00571 -0.00576 -0.58917 D32 2.98712 -0.00001 0.00000 0.00644 0.00598 2.99310 D33 1.14877 0.00000 0.00000 0.00777 0.00667 1.15544 D34 -0.00002 0.00000 0.00000 0.00066 0.00067 0.00066 D35 2.89781 -0.00004 0.00000 0.00089 0.00052 2.89833 D36 -2.89852 0.00005 0.00000 0.00728 0.00766 -2.89086 D37 -0.00069 0.00001 0.00000 0.00751 0.00750 0.00681 D38 1.12757 -0.00002 0.00000 0.00400 0.00473 1.13230 D39 -1.11671 0.00000 0.00000 0.00102 0.00020 -1.11651 D40 3.13743 -0.00005 0.00000 -0.01438 -0.01910 3.11833 D41 -0.99514 0.00001 0.00000 0.00273 0.00398 -0.99116 D42 3.04376 0.00002 0.00000 -0.00026 -0.00055 3.04321 D43 1.01472 -0.00002 0.00000 -0.01566 -0.01986 0.99486 D44 -3.11107 0.00000 0.00000 0.00547 0.00715 -3.10392 D45 0.92783 0.00002 0.00000 0.00248 0.00262 0.93045 D46 -1.10121 -0.00002 0.00000 -0.01291 -0.01668 -1.11790 D47 0.58603 -0.00010 0.00000 -0.01651 -0.01650 0.56953 D48 -2.98862 0.00002 0.00000 0.00650 0.00698 -2.98164 D49 -1.14926 -0.00002 0.00000 -0.00495 -0.00375 -1.15301 D50 -2.80020 -0.00014 0.00000 -0.01630 -0.01670 -2.81690 D51 -0.09166 -0.00002 0.00000 0.00671 0.00678 -0.08488 D52 1.74769 -0.00006 0.00000 -0.00475 -0.00395 1.74375 D53 -1.12934 0.00002 0.00000 0.00873 0.00795 -1.12139 D54 1.11484 0.00000 0.00000 0.01287 0.01349 1.12832 D55 -3.13941 0.00003 0.00000 0.02915 0.03404 -3.10537 D56 0.99299 0.00000 0.00000 0.01262 0.01139 1.00438 D57 -3.04602 -0.00001 0.00000 0.01676 0.01693 -3.02909 D58 -1.01708 0.00002 0.00000 0.03305 0.03748 -0.97960 D59 3.10916 -0.00001 0.00000 0.00776 0.00609 3.11525 D60 -0.92985 -0.00002 0.00000 0.01190 0.01162 -0.91822 D61 1.09909 0.00001 0.00000 0.02818 0.03218 1.13127 D62 2.20424 0.00013 0.00000 0.35882 0.35500 2.55925 D63 -1.96435 0.00020 0.00000 0.37018 0.37303 -1.59132 D64 0.12360 0.00014 0.00000 0.37559 0.37342 0.49702 D65 -2.20254 -0.00015 0.00000 -0.37378 -0.37000 -2.57254 D66 1.96567 -0.00022 0.00000 -0.38164 -0.38442 1.58125 D67 -0.12227 -0.00015 0.00000 -0.38711 -0.38485 -0.50711 D68 0.00126 0.00000 0.00000 -0.00893 -0.00893 -0.00767 D69 1.77008 -0.00001 0.00000 0.01219 0.01232 1.78240 D70 -1.93844 0.00018 0.00000 0.02328 0.02087 -1.91758 D71 -1.77237 0.00003 0.00000 0.01223 0.01203 -1.76034 D72 -0.00356 0.00002 0.00000 0.03334 0.03328 0.02973 D73 2.57111 0.00021 0.00000 0.04444 0.04182 2.61293 D74 1.94196 -0.00020 0.00000 -0.05167 -0.04945 1.89251 D75 -2.57241 -0.00021 0.00000 -0.03055 -0.02819 -2.60060 D76 0.00225 -0.00003 0.00000 -0.01946 -0.01965 -0.01739 D77 2.05897 0.00002 0.00000 0.22696 0.22324 2.28221 D78 0.07502 0.00009 0.00000 0.25302 0.24908 0.32410 D79 -2.56549 -0.00009 0.00000 0.20025 0.19841 -2.36708 D80 -2.06029 0.00000 0.00000 -0.21670 -0.21342 -2.27371 D81 -0.07856 -0.00005 0.00000 -0.22240 -0.21888 -0.29744 D82 2.56729 0.00009 0.00000 -0.21802 -0.21713 2.35017 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.691227 0.001800 NO RMS Displacement 0.101692 0.001200 NO Predicted change in Energy=-4.963523D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110013 0.780153 -0.621818 2 6 0 2.111414 -0.778721 -0.628073 3 1 0 1.925084 1.176917 -1.629207 4 1 0 3.109893 1.141824 -0.345465 5 1 0 1.909231 -1.168833 -1.634895 6 1 0 3.118092 -1.139515 -0.374940 7 6 0 0.819661 0.701755 1.539401 8 1 0 0.367701 1.239246 2.368781 9 6 0 1.112336 1.362207 0.359628 10 1 0 0.972651 2.441251 0.312677 11 6 0 0.827443 -0.708816 1.539520 12 1 0 0.380547 -1.250174 2.369329 13 6 0 1.134309 -1.370115 0.366253 14 1 0 0.996276 -2.449147 0.317144 15 6 0 -2.609416 0.008072 0.129653 16 6 0 -0.732068 -0.691187 -0.820119 17 6 0 -0.720056 0.691696 -0.818799 18 1 0 -3.073642 0.010409 1.117918 19 1 0 -0.418116 -1.355191 -1.613863 20 1 0 -0.415542 1.342300 -1.628186 21 1 0 -3.383281 0.004385 -0.663366 22 8 0 -1.764059 1.138458 -0.006892 23 8 0 -1.764050 -1.126534 0.004706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558887 0.000000 3 H 1.098386 2.204883 0.000000 4 H 1.098607 2.182961 1.747282 0.000000 5 H 2.205717 1.098525 2.345810 2.905745 0.000000 6 H 2.182269 1.098931 2.891766 2.281544 1.746336 7 C 2.518337 2.925471 3.389368 2.998590 3.842189 8 H 3.491432 4.011715 4.291064 3.859565 4.919815 9 C 1.515711 2.560719 2.156468 2.129779 3.319537 10 H 2.219486 3.542600 2.505311 2.586401 4.207485 11 C 2.921197 2.520303 3.847289 3.491076 3.385084 12 H 4.007523 3.493220 4.925917 4.532228 4.286876 13 C 2.559674 1.514320 3.330849 3.274036 2.155369 14 H 3.542660 2.219751 4.218923 4.219183 2.506621 15 C 4.840849 4.845557 5.002147 5.849925 4.991684 16 C 3.206491 2.851304 3.347371 4.283210 2.805079 17 C 2.838295 3.196205 2.808731 3.885250 3.322760 18 H 5.521727 5.527750 5.821915 6.454277 5.813572 19 H 3.454748 2.775360 3.449984 4.504527 2.334892 20 H 2.776187 3.447385 2.346462 3.756895 3.422047 21 H 5.547956 5.550331 5.521451 6.599707 5.507358 22 O 3.938902 4.368150 4.030281 4.885699 4.633255 23 O 4.363067 3.942158 4.645995 5.387336 4.022820 6 7 8 9 10 6 H 0.000000 7 C 3.512515 0.000000 8 H 4.555344 1.086755 0.000000 9 C 3.289568 1.383373 2.146229 0.000000 10 H 4.230558 2.134034 2.457304 1.089061 0.000000 11 C 3.016244 1.410593 2.166560 2.400509 3.383660 12 H 3.877810 2.166017 2.489453 3.376233 4.266969 13 C 2.130244 2.401650 3.377361 2.732418 3.815169 14 H 2.587706 3.384271 4.267150 3.813357 4.890458 15 C 5.863098 3.771890 3.923354 3.967115 4.334173 16 C 3.901655 3.148886 3.886534 3.001675 3.741852 17 C 4.275714 2.816369 3.412285 2.279459 2.684481 18 H 6.472134 3.976609 3.862323 4.463717 4.788517 19 H 3.753161 3.963104 4.817682 3.690690 4.478701 20 H 4.496288 3.459716 4.074290 2.507232 2.627113 21 H 6.607537 4.796169 4.978822 4.806326 5.085776 22 O 5.400002 3.042588 3.193491 2.908272 3.047782 23 O 4.896898 3.517598 3.966123 3.820130 4.507047 11 12 13 14 15 11 C 0.000000 12 H 1.086907 0.000000 13 C 1.381317 2.143562 0.000000 14 H 2.133415 2.455224 1.088934 0.000000 15 C 3.783339 3.941980 3.996355 4.367390 0.000000 16 C 2.828476 3.423880 2.313392 2.714952 2.217085 17 C 3.149262 3.891830 3.015640 3.755138 2.221842 18 H 3.989173 3.884137 4.491959 4.822332 1.091870 19 H 3.451527 4.063829 2.516169 2.631736 3.114503 20 H 3.973217 4.830612 3.706349 4.489166 3.111791 21 H 4.805368 4.993752 4.833010 5.114855 1.108044 22 O 3.538318 3.993910 3.851326 4.538211 1.418112 23 O 3.040720 3.194687 2.930962 3.076739 1.420417 16 17 18 19 20 16 C 0.000000 17 C 1.382936 0.000000 18 H 3.119486 3.123202 0.000000 19 H 1.081432 2.216538 4.047135 0.000000 20 H 2.210934 1.082184 4.047286 2.697530 0.000000 21 H 2.745419 2.754872 1.808006 3.397660 3.395345 22 O 2.252542 1.395969 2.062207 3.257637 2.118643 23 O 1.390989 2.252564 2.060803 2.117448 3.252684 21 22 23 21 H 0.000000 22 O 2.083017 0.000000 23 O 2.084995 2.265021 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.071986 0.796459 -0.717431 2 6 0 2.080415 -0.762243 -0.739914 3 1 0 1.863676 1.202673 -1.716456 4 1 0 3.075890 1.160078 -0.458792 5 1 0 1.858483 -1.142943 -1.746179 6 1 0 3.093937 -1.120771 -0.512140 7 6 0 0.828650 0.689611 1.469969 8 1 0 0.392115 1.216355 2.314370 9 6 0 1.092921 1.363570 0.291131 10 1 0 0.947305 2.442355 0.258395 11 6 0 0.842914 -0.720833 1.455263 12 1 0 0.416408 -1.272848 2.288774 13 6 0 1.127585 -1.368537 0.268891 14 1 0 0.993490 -2.447660 0.211536 15 6 0 -2.626645 -0.006035 0.126779 16 6 0 -0.766903 -0.686434 -0.870158 17 6 0 -0.761220 0.696404 -0.854725 18 1 0 -3.069578 -0.016105 1.124721 19 1 0 -0.466998 -1.340714 -1.677294 20 1 0 -0.477125 1.356762 -1.663638 21 1 0 -3.417313 -0.005289 -0.649497 22 8 0 -1.789614 1.129754 -0.016068 23 8 0 -1.778949 -1.135211 -0.028011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9700535 0.9967418 0.9245779 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6594281606 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq2_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.005848 -0.000953 -0.002316 Ang= -0.73 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489893043 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000492929 -0.000410276 -0.000012197 2 6 0.000098693 0.000500149 0.000000224 3 1 -0.000010018 -0.000121446 0.000077279 4 1 -0.000074220 -0.000023485 0.000102882 5 1 -0.000049252 0.000128590 0.000108113 6 1 -0.000140558 0.000006882 0.000075018 7 6 0.000157638 0.000231735 -0.000001337 8 1 -0.000187030 -0.000018432 -0.000052294 9 6 0.000267076 0.000099897 0.000095035 10 1 -0.000019523 -0.000048792 -0.000163691 11 6 0.000319062 -0.000028560 0.000743066 12 1 -0.000093050 0.000002063 -0.000028270 13 6 -0.000391912 -0.000368838 -0.000621414 14 1 0.000259351 -0.000014471 -0.000012339 15 6 0.001612224 -0.000419138 0.003358998 16 6 0.003988435 -0.001575337 -0.000210740 17 6 0.001385076 0.001649773 -0.000887875 18 1 0.000715914 0.000198698 0.000693741 19 1 -0.000157016 0.000031053 -0.000184196 20 1 0.000081487 0.000081701 0.000073487 21 1 0.002293019 -0.000146738 0.000307646 22 8 -0.003779406 0.002094467 -0.001662563 23 8 -0.005783062 -0.001849497 -0.001798572 ------------------------------------------------------------------- Cartesian Forces: Max 0.005783062 RMS 0.001253105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002987693 RMS 0.000577064 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00022 0.00186 0.00293 0.00413 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03482 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05188 0.05472 0.07198 0.07203 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09186 0.09356 Eigenvalues --- 0.09512 0.09996 0.10655 0.10954 0.11803 Eigenvalues --- 0.11869 0.12542 0.14557 0.18546 0.18959 Eigenvalues --- 0.22665 0.25187 0.25516 0.25888 0.28322 Eigenvalues --- 0.28656 0.29879 0.30407 0.31509 0.31776 Eigenvalues --- 0.31910 0.32732 0.33952 0.35263 0.35270 Eigenvalues --- 0.35972 0.36063 0.36910 0.38790 0.39040 Eigenvalues --- 0.41431 0.41519 0.43836 Eigenvectors required to have negative eigenvalues: R12 R16 D73 D75 D82 1 0.56283 0.56093 0.17520 -0.17456 0.15610 D79 R21 D47 D31 D10 1 -0.15462 -0.12353 -0.11777 0.11773 -0.11205 RFO step: Lambda0=1.066341950D-05 Lambda=-1.79097321D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05536754 RMS(Int)= 0.00369934 Iteration 2 RMS(Cart)= 0.00444513 RMS(Int)= 0.00122989 Iteration 3 RMS(Cart)= 0.00000768 RMS(Int)= 0.00122987 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94587 -0.00024 0.00000 -0.00346 -0.00272 2.94315 R2 2.07565 -0.00011 0.00000 -0.00031 -0.00031 2.07534 R3 2.07607 -0.00005 0.00000 0.00023 0.00023 2.07630 R4 2.86428 -0.00030 0.00000 -0.00242 -0.00212 2.86216 R5 2.07591 -0.00014 0.00000 -0.00036 -0.00036 2.07555 R6 2.07668 -0.00011 0.00000 -0.00039 -0.00039 2.07629 R7 2.86165 -0.00009 0.00000 0.00001 0.00028 2.86193 R8 2.05367 0.00003 0.00000 0.00059 0.00059 2.05426 R9 2.61420 0.00020 0.00000 -0.00090 -0.00108 2.61311 R10 2.66563 0.00053 0.00000 0.00269 0.00234 2.66797 R11 2.05803 -0.00004 0.00000 -0.00033 -0.00033 2.05770 R12 4.30755 -0.00024 0.00000 0.03780 0.03771 4.34526 R13 2.05396 0.00002 0.00000 0.00033 0.00033 2.05429 R14 2.61031 0.00071 0.00000 0.00265 0.00250 2.61281 R15 2.05779 -0.00002 0.00000 -0.00007 -0.00007 2.05772 R16 4.37168 -0.00021 0.00000 -0.01185 -0.01199 4.35968 R17 2.06333 0.00032 0.00000 0.00361 0.00361 2.06694 R18 2.09390 -0.00182 0.00000 -0.00764 -0.00764 2.08626 R19 2.67984 -0.00011 0.00000 0.00531 0.00527 2.68512 R20 2.68420 -0.00072 0.00000 0.00046 0.00017 2.68437 R21 2.61337 0.00211 0.00000 0.00153 0.00134 2.61471 R22 2.04361 0.00007 0.00000 -0.00024 -0.00024 2.04337 R23 2.62859 0.00299 0.00000 0.00580 0.00570 2.63429 R24 2.04503 0.00002 0.00000 -0.00137 -0.00137 2.04367 R25 2.63800 0.00186 0.00000 -0.00360 -0.00337 2.63463 A1 1.93659 -0.00012 0.00000 -0.00023 -0.00015 1.93644 A2 1.90646 -0.00011 0.00000 -0.00093 -0.00097 1.90549 A3 1.96839 0.00033 0.00000 0.00131 0.00123 1.96962 A4 1.83903 0.00010 0.00000 -0.00033 -0.00035 1.83868 A5 1.92233 -0.00005 0.00000 0.00107 0.00109 1.92342 A6 1.88575 -0.00017 0.00000 -0.00105 -0.00103 1.88472 A7 1.93760 -0.00007 0.00000 -0.00090 -0.00081 1.93679 A8 1.90520 -0.00005 0.00000 0.00038 0.00036 1.90556 A9 1.96852 0.00019 0.00000 0.00107 0.00096 1.96947 A10 1.83705 0.00008 0.00000 0.00083 0.00082 1.83787 A11 1.92235 -0.00004 0.00000 -0.00007 -0.00003 1.92232 A12 1.88768 -0.00012 0.00000 -0.00135 -0.00131 1.88637 A13 2.09753 -0.00005 0.00000 -0.00054 -0.00064 2.09690 A14 2.09071 -0.00005 0.00000 -0.00051 -0.00064 2.09007 A15 2.06726 0.00010 0.00000 0.00125 0.00145 2.06871 A16 2.10382 -0.00022 0.00000 0.00076 0.00063 2.10445 A17 2.02305 0.00012 0.00000 0.00019 0.00053 2.02358 A18 1.65231 -0.00013 0.00000 -0.00609 -0.00649 1.64582 A19 2.07449 0.00012 0.00000 0.00318 0.00294 2.07743 A20 1.70155 0.00021 0.00000 -0.00129 -0.00100 1.70055 A21 1.73762 -0.00014 0.00000 -0.00246 -0.00238 1.73524 A22 2.08962 0.00006 0.00000 0.00062 0.00047 2.09009 A23 2.07133 -0.00009 0.00000 -0.00202 -0.00181 2.06952 A24 2.09597 0.00002 0.00000 0.00039 0.00029 2.09625 A25 2.11075 -0.00030 0.00000 -0.00321 -0.00334 2.10741 A26 2.02546 0.00014 0.00000 -0.00245 -0.00209 2.02337 A27 1.64007 -0.00013 0.00000 0.00055 0.00014 1.64021 A28 2.07663 0.00013 0.00000 0.00147 0.00119 2.07782 A29 1.68692 0.00017 0.00000 0.00970 0.00997 1.69689 A30 1.73697 0.00003 0.00000 -0.00008 0.00001 1.73699 A31 1.92928 0.00122 0.00000 0.00304 0.00288 1.93216 A32 1.91654 -0.00023 0.00000 -0.00391 -0.00232 1.91422 A33 1.91173 -0.00002 0.00000 0.00171 0.00335 1.91507 A34 1.92844 -0.00160 0.00000 -0.01545 -0.01381 1.91464 A35 1.92841 -0.00174 0.00000 -0.01621 -0.01454 1.91387 A36 1.84779 0.00240 0.00000 0.03186 0.02516 1.87295 A37 1.86081 -0.00006 0.00000 0.00582 0.00596 1.86677 A38 1.53278 0.00035 0.00000 0.01065 0.01052 1.54330 A39 1.77481 0.00043 0.00000 0.01290 0.01415 1.78896 A40 2.22959 -0.00025 0.00000 -0.00763 -0.00726 2.22232 A41 1.89530 -0.00025 0.00000 0.00842 0.00599 1.90130 A42 2.04704 0.00016 0.00000 -0.01624 -0.01514 2.03190 A43 1.87719 -0.00017 0.00000 -0.00757 -0.00754 1.86965 A44 1.55441 0.00027 0.00000 -0.00575 -0.00597 1.54844 A45 1.77866 0.00008 0.00000 0.00547 0.00699 1.78565 A46 2.21793 -0.00019 0.00000 0.00149 0.00197 2.21990 A47 1.89029 0.00008 0.00000 0.01331 0.01118 1.90147 A48 2.04096 0.00002 0.00000 -0.01087 -0.00975 2.03121 A49 1.82008 -0.00051 0.00000 0.03566 0.02768 1.84776 A50 1.81698 -0.00058 0.00000 0.03976 0.03106 1.84805 D1 -0.01788 -0.00003 0.00000 0.00506 0.00506 -0.01283 D2 1.99950 0.00000 0.00000 0.00579 0.00580 2.00530 D3 -2.18491 -0.00006 0.00000 0.00504 0.00501 -2.17991 D4 -2.03783 -0.00001 0.00000 0.00615 0.00613 -2.03170 D5 -0.02045 0.00001 0.00000 0.00688 0.00688 -0.01357 D6 2.07832 -0.00005 0.00000 0.00613 0.00609 2.08441 D7 2.14824 0.00007 0.00000 0.00727 0.00730 2.15554 D8 -2.11755 0.00009 0.00000 0.00800 0.00804 -2.10951 D9 -0.01878 0.00003 0.00000 0.00725 0.00725 -0.01153 D10 0.56530 -0.00006 0.00000 -0.00641 -0.00648 0.55881 D11 -3.00460 0.00002 0.00000 0.00460 0.00452 -3.00008 D12 -1.20694 -0.00018 0.00000 -0.00129 -0.00142 -1.20836 D13 2.73925 0.00000 0.00000 -0.00494 -0.00494 2.73432 D14 -0.83064 0.00008 0.00000 0.00608 0.00606 -0.82458 D15 0.96701 -0.00013 0.00000 0.00019 0.00013 0.96714 D16 -1.54367 0.00000 0.00000 -0.00535 -0.00534 -1.54902 D17 1.16962 0.00007 0.00000 0.00566 0.00566 1.17527 D18 2.96727 -0.00013 0.00000 -0.00022 -0.00028 2.96699 D19 -0.53207 0.00001 0.00000 -0.00842 -0.00834 -0.54041 D20 3.00771 0.00006 0.00000 0.00253 0.00260 3.01031 D21 1.21665 0.00008 0.00000 0.00278 0.00289 1.21955 D22 -2.70746 -0.00001 0.00000 -0.00798 -0.00796 -2.71542 D23 0.83232 0.00005 0.00000 0.00298 0.00299 0.83530 D24 -0.95874 0.00006 0.00000 0.00322 0.00328 -0.95546 D25 1.57673 -0.00001 0.00000 -0.00819 -0.00819 1.56854 D26 -1.16668 0.00005 0.00000 0.00277 0.00276 -1.16392 D27 -2.95773 0.00006 0.00000 0.00301 0.00305 -2.95469 D28 2.80351 0.00014 0.00000 0.00561 0.00572 2.80923 D29 0.10259 0.00006 0.00000 -0.00499 -0.00501 0.09757 D30 -1.73507 0.00007 0.00000 -0.00222 -0.00244 -1.73751 D31 -0.58917 0.00016 0.00000 0.00642 0.00640 -0.58276 D32 2.99310 0.00008 0.00000 -0.00417 -0.00433 2.98877 D33 1.15544 0.00009 0.00000 -0.00141 -0.00175 1.15368 D34 0.00066 -0.00001 0.00000 -0.00176 -0.00175 -0.00109 D35 2.89833 -0.00005 0.00000 -0.00632 -0.00644 2.89189 D36 -2.89086 -0.00003 0.00000 -0.00256 -0.00243 -2.89330 D37 0.00681 -0.00007 0.00000 -0.00712 -0.00712 -0.00031 D38 1.13230 -0.00019 0.00000 -0.00300 -0.00275 1.12956 D39 -1.11651 -0.00005 0.00000 -0.00057 -0.00085 -1.11736 D40 3.11833 -0.00014 0.00000 0.01141 0.00993 3.12825 D41 -0.99116 0.00002 0.00000 -0.00230 -0.00191 -0.99307 D42 3.04321 0.00016 0.00000 0.00012 -0.00001 3.04319 D43 0.99486 0.00007 0.00000 0.01210 0.01076 1.00562 D44 -3.10392 -0.00013 0.00000 -0.00465 -0.00410 -3.10802 D45 0.93045 0.00001 0.00000 -0.00222 -0.00221 0.92825 D46 -1.11790 -0.00008 0.00000 0.00975 0.00857 -1.10932 D47 0.56953 -0.00005 0.00000 0.00768 0.00769 0.57722 D48 -2.98164 -0.00011 0.00000 -0.00450 -0.00436 -2.98600 D49 -1.15301 0.00006 0.00000 0.00165 0.00204 -1.15097 D50 -2.81690 -0.00009 0.00000 0.00313 0.00302 -2.81389 D51 -0.08488 -0.00015 0.00000 -0.00905 -0.00903 -0.09392 D52 1.74375 0.00002 0.00000 -0.00289 -0.00264 1.74111 D53 -1.12139 0.00022 0.00000 -0.00284 -0.00311 -1.12450 D54 1.12832 0.00007 0.00000 -0.00607 -0.00584 1.12248 D55 -3.10537 0.00033 0.00000 -0.01958 -0.01798 -3.12335 D56 1.00438 -0.00009 0.00000 -0.00453 -0.00492 0.99946 D57 -3.02909 -0.00024 0.00000 -0.00775 -0.00766 -3.03675 D58 -0.97960 0.00002 0.00000 -0.02126 -0.01980 -0.99940 D59 3.11525 0.00010 0.00000 -0.00044 -0.00099 3.11426 D60 -0.91822 -0.00005 0.00000 -0.00366 -0.00373 -0.92195 D61 1.13127 0.00021 0.00000 -0.01717 -0.01587 1.11540 D62 2.55925 -0.00013 0.00000 -0.18164 -0.18268 2.37657 D63 -1.59132 0.00018 0.00000 -0.19065 -0.18960 -1.78092 D64 0.49702 -0.00134 0.00000 -0.19952 -0.19980 0.29722 D65 -2.57254 0.00053 0.00000 0.19462 0.19559 -2.37695 D66 1.58125 0.00016 0.00000 0.20025 0.19924 1.78049 D67 -0.50711 0.00159 0.00000 0.20862 0.20897 -0.29815 D68 -0.00767 -0.00001 0.00000 0.00384 0.00384 -0.00383 D69 1.78240 0.00011 0.00000 -0.00956 -0.00958 1.77282 D70 -1.91758 -0.00005 0.00000 -0.00494 -0.00570 -1.92327 D71 -1.76034 -0.00032 0.00000 -0.01193 -0.01196 -1.77230 D72 0.02973 -0.00020 0.00000 -0.02533 -0.02538 0.00434 D73 2.61293 -0.00036 0.00000 -0.02072 -0.02150 2.59144 D74 1.89251 0.00035 0.00000 0.02483 0.02546 1.91797 D75 -2.60060 0.00047 0.00000 0.01143 0.01203 -2.58857 D76 -0.01739 0.00031 0.00000 0.01604 0.01592 -0.00147 D77 2.28221 -0.00155 0.00000 -0.12175 -0.12269 2.15952 D78 0.32410 -0.00159 0.00000 -0.13705 -0.13808 0.18602 D79 -2.36708 -0.00088 0.00000 -0.10656 -0.10701 -2.47409 D80 -2.27371 0.00130 0.00000 0.11406 0.11483 -2.15888 D81 -0.29744 0.00117 0.00000 0.11302 0.11381 -0.18362 D82 2.35017 0.00095 0.00000 0.12058 0.12056 2.47072 Item Value Threshold Converged? Maximum Force 0.002988 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.359516 0.001800 NO RMS Displacement 0.055280 0.001200 NO Predicted change in Energy=-1.181043D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.116722 0.779850 -0.605350 2 6 0 2.114801 -0.777586 -0.610879 3 1 0 1.951508 1.176318 -1.616097 4 1 0 3.112831 1.138495 -0.311499 5 1 0 1.935653 -1.166847 -1.622176 6 1 0 3.113868 -1.140792 -0.333137 7 6 0 0.785514 0.705019 1.529862 8 1 0 0.316768 1.243447 2.349675 9 6 0 1.105631 1.365845 0.358124 10 1 0 0.966509 2.444498 0.304908 11 6 0 0.789823 -0.706805 1.530550 12 1 0 0.325269 -1.247315 2.351399 13 6 0 1.113430 -1.367714 0.360010 14 1 0 0.978328 -2.446920 0.307444 15 6 0 -2.581596 0.002591 0.173694 16 6 0 -0.718327 -0.693421 -0.869810 17 6 0 -0.716010 0.690219 -0.871692 18 1 0 -2.883394 0.005547 1.225006 19 1 0 -0.390187 -1.350755 -1.663191 20 1 0 -0.388481 1.342297 -1.669864 21 1 0 -3.466512 0.001708 -0.486417 22 8 0 -1.782558 1.145718 -0.097900 23 8 0 -1.785171 -1.142956 -0.093270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557447 0.000000 3 H 1.098222 2.203377 0.000000 4 H 1.098730 2.181069 1.747020 0.000000 5 H 2.203713 1.098335 2.343227 2.901418 0.000000 6 H 2.181116 1.098725 2.892416 2.279390 1.746566 7 C 2.517310 2.923678 3.388027 2.999153 3.842141 8 H 3.490978 4.010284 4.290015 3.861454 4.919949 9 C 1.514589 2.559627 2.156149 2.128130 3.320400 10 H 2.218696 3.541054 2.503750 2.586948 4.206507 11 C 2.921109 2.519185 3.846694 3.492083 3.385889 12 H 4.007626 3.492586 4.925411 4.533609 4.288252 13 C 2.559404 1.514470 3.328585 3.275609 2.155333 14 H 3.541353 2.218460 4.216034 4.218340 2.505692 15 C 4.825478 4.824974 5.012985 5.826851 4.999828 16 C 3.205927 2.846180 3.343783 4.283153 2.798892 17 C 2.846638 3.199370 2.811776 3.895484 3.323137 18 H 5.380605 5.381982 5.728774 6.292785 5.718756 19 H 3.455879 2.776841 3.445555 4.504950 2.333460 20 H 2.779493 3.446995 2.346484 3.761101 3.420479 21 H 5.638453 5.636829 5.657811 6.679119 5.642593 22 O 3.949146 4.376260 4.031018 4.900052 4.636428 23 O 4.379975 3.951100 4.654117 5.407686 4.022767 6 7 8 9 10 6 H 0.000000 7 C 3.506996 0.000000 8 H 4.550367 1.087069 0.000000 9 C 3.285436 1.382800 2.145591 0.000000 10 H 4.227595 2.135195 2.458812 1.088889 0.000000 11 C 3.010458 1.411831 2.167540 2.402123 3.385872 12 H 3.872255 2.167569 2.490777 3.377974 4.269519 13 C 2.129249 2.402562 3.378106 2.733571 3.815440 14 H 2.583959 3.386178 4.269329 3.815226 4.891432 15 C 5.831168 3.697300 3.830814 3.935495 4.309197 16 C 3.895366 3.158417 3.897174 3.012511 3.750356 17 C 4.279090 2.832359 3.427813 2.299412 2.700510 18 H 6.301513 3.747410 3.610861 4.302815 4.649389 19 H 3.753869 3.975433 4.830400 3.701770 4.485307 20 H 4.496557 3.467368 4.082137 2.519060 2.636394 21 H 6.680584 4.758124 4.888613 4.845473 5.122996 22 O 5.409109 3.072266 3.226042 2.932243 3.066994 23 O 4.904909 3.557807 4.010118 3.854163 4.538735 11 12 13 14 15 11 C 0.000000 12 H 1.087085 0.000000 13 C 1.382638 2.145069 0.000000 14 H 2.135303 2.458310 1.088898 0.000000 15 C 3.702806 3.841163 3.945335 4.323315 0.000000 16 C 2.834859 3.431046 2.307046 2.709119 2.246132 17 C 3.160693 3.902130 3.016460 3.755367 2.246347 18 H 3.754109 3.624078 4.313777 4.665770 1.093778 19 H 3.465123 4.079155 2.520812 2.637767 3.163537 20 H 3.978677 4.835916 3.704090 4.487324 3.162795 21 H 4.763038 4.898046 4.854649 5.136399 1.104002 22 O 3.563824 4.021021 3.861835 4.549049 1.420903 23 O 3.075324 3.231292 2.942425 3.081853 1.420508 16 17 18 19 20 16 C 0.000000 17 C 1.383643 0.000000 18 H 3.092625 3.092325 0.000000 19 H 1.081303 2.213189 4.049361 0.000000 20 H 2.212020 1.081462 4.048675 2.693060 0.000000 21 H 2.860545 2.861423 1.808040 3.560580 3.559775 22 O 2.260723 1.394187 2.064440 3.259020 2.110253 23 O 1.394006 2.260437 2.064705 2.110406 3.257741 21 22 23 21 H 0.000000 22 O 2.072535 0.000000 23 O 2.071649 2.288681 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082911 0.783209 -0.704859 2 6 0 2.082311 -0.774213 -0.713631 3 1 0 1.887829 1.181623 -1.709499 4 1 0 3.086847 1.142248 -0.439506 5 1 0 1.874032 -1.161540 -1.720079 6 1 0 3.089419 -1.136987 -0.465997 7 6 0 0.814794 0.702564 1.468208 8 1 0 0.369714 1.238802 2.302519 9 6 0 1.099875 1.366163 0.289013 10 1 0 0.958230 2.444784 0.242175 11 6 0 0.820465 -0.709253 1.465777 12 1 0 0.380632 -1.251948 2.298713 13 6 0 1.110326 -1.367385 0.284875 14 1 0 0.974771 -2.446614 0.233995 15 6 0 -2.589871 -0.000436 0.209607 16 6 0 -0.757257 -0.692377 -0.889416 17 6 0 -0.756313 0.691265 -0.888432 18 1 0 -2.860794 0.000016 1.269300 19 1 0 -0.451837 -1.347717 -1.693446 20 1 0 -0.452889 1.345342 -1.694458 21 1 0 -3.493713 -0.000835 -0.424342 22 8 0 -1.800206 1.144065 -0.082815 23 8 0 -1.800505 -1.144615 -0.082962 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9524485 0.9972516 0.9259032 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8373699356 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq2_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004093 0.001371 0.001582 Ang= 0.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490575689 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034606 0.000064565 -0.000005911 2 6 0.000030531 -0.000076829 0.000000149 3 1 -0.000024102 0.000021477 -0.000018076 4 1 0.000010409 0.000006958 -0.000046826 5 1 0.000019163 -0.000016960 -0.000019374 6 1 0.000006421 -0.000006466 0.000000549 7 6 -0.000105881 -0.000096563 -0.000076565 8 1 0.000008184 -0.000006751 0.000007488 9 6 0.000048588 -0.000064221 0.000136720 10 1 -0.000040204 0.000007267 0.000029569 11 6 -0.000005630 0.000068554 -0.000161584 12 1 0.000015838 0.000004780 0.000016066 13 6 -0.000117716 0.000117858 0.000094439 14 1 -0.000023417 -0.000006276 0.000062745 15 6 0.000307036 0.000205542 -0.001241805 16 6 -0.001034337 0.000365049 0.000435732 17 6 -0.000770063 -0.000347575 0.000257153 18 1 0.000240644 -0.000053774 -0.000129691 19 1 0.000036751 0.000000949 0.000032263 20 1 0.000110551 0.000016556 0.000082681 21 1 -0.000613110 0.000053860 0.000277312 22 8 0.000733779 -0.000265309 0.000128421 23 8 0.001131960 0.000007310 0.000138543 ------------------------------------------------------------------- Cartesian Forces: Max 0.001241805 RMS 0.000306367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001020522 RMS 0.000154746 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00023 0.00189 0.00398 0.00457 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02371 0.02529 0.02833 0.03217 0.03486 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07205 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09534 0.10113 0.10657 0.10960 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18600 0.18981 Eigenvalues --- 0.23118 0.25513 0.25769 0.25890 0.28657 Eigenvalues --- 0.29145 0.29884 0.30411 0.31511 0.31911 Eigenvalues --- 0.31962 0.32746 0.33963 0.35268 0.35272 Eigenvalues --- 0.35972 0.36064 0.37263 0.38792 0.39082 Eigenvalues --- 0.41528 0.41589 0.43840 Eigenvectors required to have negative eigenvalues: R12 R16 D75 D73 D82 1 0.56294 0.56083 -0.17453 0.17435 0.15691 D79 R21 D31 D47 D10 1 -0.15608 -0.12389 0.11781 -0.11748 -0.11219 RFO step: Lambda0=6.475160026D-07 Lambda=-2.58665858D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00940858 RMS(Int)= 0.00005905 Iteration 2 RMS(Cart)= 0.00006847 RMS(Int)= 0.00002073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94315 0.00001 0.00000 0.00039 0.00038 2.94353 R2 2.07534 0.00003 0.00000 0.00035 0.00035 2.07569 R3 2.07630 0.00000 0.00000 0.00012 0.00012 2.07642 R4 2.86216 0.00002 0.00000 -0.00062 -0.00062 2.86154 R5 2.07555 0.00002 0.00000 -0.00015 -0.00015 2.07541 R6 2.07629 0.00001 0.00000 -0.00014 -0.00014 2.07615 R7 2.86193 0.00002 0.00000 0.00107 0.00106 2.86300 R8 2.05426 0.00000 0.00000 0.00009 0.00009 2.05435 R9 2.61311 -0.00007 0.00000 -0.00098 -0.00097 2.61214 R10 2.66797 -0.00015 0.00000 -0.00079 -0.00077 2.66720 R11 2.05770 0.00001 0.00000 0.00003 0.00003 2.05773 R12 4.34526 -0.00002 0.00000 0.01996 0.01996 4.36522 R13 2.05429 0.00000 0.00000 -0.00006 -0.00006 2.05423 R14 2.61281 -0.00015 0.00000 0.00118 0.00119 2.61400 R15 2.05772 0.00001 0.00000 0.00009 0.00009 2.05781 R16 4.35968 -0.00004 0.00000 -0.02697 -0.02697 4.33271 R17 2.06694 -0.00019 0.00000 -0.00047 -0.00047 2.06647 R18 2.08626 0.00033 0.00000 0.00103 0.00103 2.08729 R19 2.68512 -0.00029 0.00000 0.00012 0.00012 2.68524 R20 2.68437 -0.00004 0.00000 -0.00079 -0.00078 2.68359 R21 2.61471 -0.00032 0.00000 -0.00045 -0.00046 2.61424 R22 2.04337 -0.00001 0.00000 0.00054 0.00054 2.04391 R23 2.63429 -0.00102 0.00000 -0.00039 -0.00039 2.63390 R24 2.04367 -0.00002 0.00000 -0.00050 -0.00050 2.04317 R25 2.63463 -0.00085 0.00000 -0.00534 -0.00534 2.62929 A1 1.93644 0.00003 0.00000 0.00056 0.00059 1.93703 A2 1.90549 0.00002 0.00000 -0.00024 -0.00021 1.90528 A3 1.96962 -0.00006 0.00000 -0.00049 -0.00058 1.96904 A4 1.83868 -0.00002 0.00000 -0.00110 -0.00111 1.83757 A5 1.92342 0.00001 0.00000 -0.00093 -0.00090 1.92252 A6 1.88472 0.00003 0.00000 0.00220 0.00223 1.88696 A7 1.93679 0.00002 0.00000 -0.00039 -0.00037 1.93642 A8 1.90556 0.00001 0.00000 0.00025 0.00029 1.90585 A9 1.96947 -0.00004 0.00000 -0.00016 -0.00026 1.96921 A10 1.83787 -0.00001 0.00000 0.00105 0.00104 1.83891 A11 1.92232 0.00001 0.00000 0.00074 0.00078 1.92309 A12 1.88637 0.00002 0.00000 -0.00145 -0.00142 1.88495 A13 2.09690 0.00002 0.00000 -0.00066 -0.00065 2.09624 A14 2.09007 0.00000 0.00000 -0.00007 -0.00006 2.09001 A15 2.06871 -0.00001 0.00000 0.00132 0.00131 2.07002 A16 2.10445 0.00006 0.00000 0.00397 0.00391 2.10836 A17 2.02358 -0.00003 0.00000 0.00056 0.00056 2.02413 A18 1.64582 0.00004 0.00000 -0.00601 -0.00601 1.63981 A19 2.07743 -0.00002 0.00000 0.00007 0.00006 2.07749 A20 1.70055 -0.00007 0.00000 -0.00558 -0.00556 1.69499 A21 1.73524 0.00001 0.00000 0.00072 0.00073 1.73597 A22 2.09009 -0.00002 0.00000 0.00047 0.00048 2.09057 A23 2.06952 0.00002 0.00000 -0.00170 -0.00171 2.06781 A24 2.09625 0.00000 0.00000 0.00105 0.00106 2.09731 A25 2.10741 0.00005 0.00000 -0.00383 -0.00391 2.10350 A26 2.02337 -0.00002 0.00000 -0.00014 -0.00015 2.02322 A27 1.64021 0.00005 0.00000 0.00758 0.00758 1.64779 A28 2.07782 -0.00003 0.00000 -0.00123 -0.00124 2.07658 A29 1.69689 -0.00005 0.00000 0.00597 0.00599 1.70287 A30 1.73699 0.00001 0.00000 -0.00096 -0.00096 1.73603 A31 1.93216 -0.00020 0.00000 -0.00242 -0.00242 1.92974 A32 1.91422 -0.00024 0.00000 -0.00338 -0.00338 1.91083 A33 1.91507 -0.00032 0.00000 -0.00199 -0.00199 1.91309 A34 1.91464 0.00033 0.00000 0.00361 0.00360 1.91824 A35 1.91387 0.00041 0.00000 0.00430 0.00430 1.91817 A36 1.87295 0.00003 0.00000 -0.00004 -0.00005 1.87290 A37 1.86677 0.00000 0.00000 0.00572 0.00569 1.87246 A38 1.54330 0.00002 0.00000 0.00802 0.00805 1.55135 A39 1.78896 -0.00027 0.00000 -0.00256 -0.00254 1.78642 A40 2.22232 -0.00001 0.00000 -0.00466 -0.00471 2.21761 A41 1.90130 0.00019 0.00000 -0.00070 -0.00071 1.90058 A42 2.03190 -0.00007 0.00000 -0.00111 -0.00114 2.03076 A43 1.86965 0.00003 0.00000 -0.00545 -0.00548 1.86417 A44 1.54844 -0.00002 0.00000 -0.00907 -0.00904 1.53940 A45 1.78565 -0.00022 0.00000 -0.00030 -0.00028 1.78537 A46 2.21990 0.00003 0.00000 0.00416 0.00409 2.22399 A47 1.90147 0.00010 0.00000 0.00140 0.00138 1.90284 A48 2.03121 -0.00003 0.00000 0.00287 0.00283 2.03403 A49 1.84776 -0.00019 0.00000 -0.00109 -0.00110 1.84666 A50 1.84805 -0.00024 0.00000 -0.00054 -0.00055 1.84750 D1 -0.01283 0.00002 0.00000 0.02818 0.02818 0.01536 D2 2.00530 0.00002 0.00000 0.02938 0.02940 2.03470 D3 -2.17991 0.00002 0.00000 0.02763 0.02764 -2.15227 D4 -2.03170 0.00001 0.00000 0.02933 0.02932 -2.00238 D5 -0.01357 0.00001 0.00000 0.03054 0.03054 0.01696 D6 2.08441 0.00002 0.00000 0.02878 0.02877 2.11318 D7 2.15554 0.00000 0.00000 0.02703 0.02702 2.18256 D8 -2.10951 0.00000 0.00000 0.02823 0.02824 -2.08128 D9 -0.01153 0.00001 0.00000 0.02648 0.02647 0.01494 D10 0.55881 -0.00003 0.00000 -0.02062 -0.02062 0.53819 D11 -3.00008 0.00000 0.00000 -0.00893 -0.00892 -3.00900 D12 -1.20836 0.00003 0.00000 -0.01111 -0.01109 -1.21946 D13 2.73432 -0.00003 0.00000 -0.02095 -0.02096 2.71335 D14 -0.82458 0.00000 0.00000 -0.00926 -0.00926 -0.83384 D15 0.96714 0.00002 0.00000 -0.01144 -0.01143 0.95571 D16 -1.54902 -0.00003 0.00000 -0.02151 -0.02152 -1.57053 D17 1.17527 0.00000 0.00000 -0.00982 -0.00981 1.16546 D18 2.96699 0.00002 0.00000 -0.01201 -0.01199 2.95500 D19 -0.54041 0.00000 0.00000 -0.02289 -0.02289 -0.56330 D20 3.01031 0.00001 0.00000 -0.00910 -0.00911 3.00120 D21 1.21955 -0.00002 0.00000 -0.01188 -0.01190 1.20764 D22 -2.71542 0.00001 0.00000 -0.02283 -0.02281 -2.73823 D23 0.83530 0.00001 0.00000 -0.00903 -0.00903 0.82628 D24 -0.95546 -0.00002 0.00000 -0.01182 -0.01182 -0.96728 D25 1.56854 0.00001 0.00000 -0.02367 -0.02367 1.54488 D26 -1.16392 0.00001 0.00000 -0.00987 -0.00988 -1.17380 D27 -2.95469 -0.00002 0.00000 -0.01266 -0.01268 -2.96736 D28 2.80923 0.00000 0.00000 0.00454 0.00456 2.81378 D29 0.09757 -0.00003 0.00000 -0.00766 -0.00765 0.08992 D30 -1.73751 0.00001 0.00000 -0.00512 -0.00514 -1.74265 D31 -0.58276 0.00001 0.00000 0.00720 0.00723 -0.57553 D32 2.98877 -0.00002 0.00000 -0.00499 -0.00498 2.98379 D33 1.15368 0.00002 0.00000 -0.00246 -0.00247 1.15121 D34 -0.00109 -0.00001 0.00000 0.00094 0.00094 -0.00016 D35 2.89189 0.00000 0.00000 0.00028 0.00029 2.89218 D36 -2.89330 -0.00002 0.00000 -0.00163 -0.00163 -2.89493 D37 -0.00031 -0.00001 0.00000 -0.00228 -0.00228 -0.00260 D38 1.12956 0.00005 0.00000 -0.00633 -0.00631 1.12324 D39 -1.11736 0.00002 0.00000 -0.00617 -0.00619 -1.12355 D40 3.12825 0.00007 0.00000 -0.00697 -0.00698 3.12127 D41 -0.99307 -0.00001 0.00000 -0.00825 -0.00823 -1.00130 D42 3.04319 -0.00004 0.00000 -0.00809 -0.00810 3.03509 D43 1.00562 0.00001 0.00000 -0.00889 -0.00889 0.99673 D44 -3.10802 0.00003 0.00000 -0.00698 -0.00697 -3.11499 D45 0.92825 0.00000 0.00000 -0.00682 -0.00684 0.92141 D46 -1.10932 0.00005 0.00000 -0.00763 -0.00763 -1.11696 D47 0.57722 0.00001 0.00000 0.00976 0.00973 0.58695 D48 -2.98600 0.00000 0.00000 -0.00424 -0.00425 -2.99024 D49 -1.15097 -0.00003 0.00000 -0.00208 -0.00208 -1.15305 D50 -2.81389 0.00002 0.00000 0.00901 0.00899 -2.80490 D51 -0.09392 0.00001 0.00000 -0.00499 -0.00499 -0.09890 D52 1.74111 -0.00002 0.00000 -0.00283 -0.00282 1.73829 D53 -1.12450 -0.00002 0.00000 -0.00655 -0.00657 -1.13107 D54 1.12248 -0.00003 0.00000 -0.00737 -0.00735 1.11513 D55 -3.12335 -0.00011 0.00000 -0.00684 -0.00684 -3.13019 D56 0.99946 0.00003 0.00000 -0.00805 -0.00807 0.99138 D57 -3.03675 0.00003 0.00000 -0.00887 -0.00885 -3.04560 D58 -0.99940 -0.00006 0.00000 -0.00834 -0.00834 -1.00774 D59 3.11426 -0.00001 0.00000 -0.00795 -0.00797 3.10629 D60 -0.92195 -0.00001 0.00000 -0.00877 -0.00875 -0.93070 D61 1.11540 -0.00010 0.00000 -0.00824 -0.00824 1.10717 D62 2.37657 -0.00020 0.00000 0.00180 0.00181 2.37838 D63 -1.78092 -0.00039 0.00000 -0.00106 -0.00106 -1.78198 D64 0.29722 0.00030 0.00000 0.00609 0.00609 0.30331 D65 -2.37695 0.00013 0.00000 0.00589 0.00589 -2.37106 D66 1.78049 0.00032 0.00000 0.00740 0.00741 1.78789 D67 -0.29815 -0.00031 0.00000 0.00070 0.00071 -0.29744 D68 -0.00383 -0.00001 0.00000 0.00959 0.00959 0.00576 D69 1.77282 0.00001 0.00000 -0.00519 -0.00522 1.76760 D70 -1.92327 0.00019 0.00000 0.01190 0.01190 -1.91137 D71 -1.77230 -0.00003 0.00000 -0.00379 -0.00376 -1.77606 D72 0.00434 -0.00001 0.00000 -0.01857 -0.01857 -0.01423 D73 2.59144 0.00017 0.00000 -0.00148 -0.00145 2.58999 D74 1.91797 -0.00023 0.00000 0.00905 0.00906 1.92703 D75 -2.58857 -0.00022 0.00000 -0.00572 -0.00575 -2.59432 D76 -0.00147 -0.00003 0.00000 0.01137 0.01137 0.00990 D77 2.15952 0.00015 0.00000 -0.00230 -0.00231 2.15721 D78 0.18602 0.00021 0.00000 -0.00727 -0.00726 0.17876 D79 -2.47409 0.00002 0.00000 0.00528 0.00531 -2.46878 D80 -2.15888 -0.00014 0.00000 -0.00486 -0.00484 -2.16372 D81 -0.18362 -0.00018 0.00000 -0.01060 -0.01061 -0.19423 D82 2.47072 0.00000 0.00000 0.00494 0.00494 2.47566 Item Value Threshold Converged? Maximum Force 0.001021 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.045700 0.001800 NO RMS Displacement 0.009408 0.001200 NO Predicted change in Energy=-1.282053D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.114820 0.778275 -0.610854 2 6 0 2.116038 -0.779364 -0.605226 3 1 0 1.935313 1.167826 -1.622054 4 1 0 3.114472 1.140775 -0.334016 5 1 0 1.952656 -1.175811 -1.616318 6 1 0 3.111067 -1.138776 -0.308954 7 6 0 0.788705 0.706980 1.530079 8 1 0 0.324781 1.247653 2.351216 9 6 0 1.114320 1.368236 0.360707 10 1 0 0.977845 2.447280 0.308236 11 6 0 0.783376 -0.704433 1.529212 12 1 0 0.315682 -1.243099 2.349448 13 6 0 1.101579 -1.364462 0.355950 14 1 0 0.962855 -2.443247 0.303181 15 6 0 -2.579528 -0.005175 0.172489 16 6 0 -0.713732 -0.690300 -0.871634 17 6 0 -0.720120 0.693083 -0.870139 18 1 0 -2.877552 -0.008981 1.224619 19 1 0 -0.386853 -1.339748 -1.672387 20 1 0 -0.389681 1.352543 -1.660653 21 1 0 -3.468787 -0.002274 -0.482669 22 8 0 -1.781517 1.140895 -0.089895 23 8 0 -1.781318 -1.147435 -0.100948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557649 0.000000 3 H 1.098407 2.204121 0.000000 4 H 1.098795 2.181137 1.746479 0.000000 5 H 2.203566 1.098257 2.343708 2.891484 0.000000 6 H 2.181453 1.098652 2.902937 2.279691 1.747137 7 C 2.519377 2.920712 3.385709 3.012013 3.847011 8 H 3.492623 4.007237 4.288013 3.873534 4.925899 9 C 1.514261 2.559033 2.155350 2.129551 3.329205 10 H 2.218787 3.541345 2.505946 2.585463 4.216746 11 C 2.924217 2.517425 3.842237 3.508620 3.388771 12 H 4.010765 3.490907 4.920223 4.551600 4.290864 13 C 2.559822 1.515033 3.319653 3.286944 2.156331 14 H 3.541283 2.218906 4.206193 4.228557 2.504112 15 C 4.823311 4.822090 4.998010 5.830213 5.011079 16 C 3.197721 2.843677 3.321626 4.277500 2.810676 17 C 2.848047 3.206567 2.800372 3.897685 3.345636 18 H 5.377035 5.373803 5.714201 6.297272 5.723926 19 H 3.445466 2.778007 3.418028 4.494831 2.345916 20 H 2.775677 3.455080 2.332639 3.752852 3.446894 21 H 5.639358 5.639961 5.645496 6.683409 5.661660 22 O 3.947700 4.375374 4.020331 4.902071 4.652004 23 O 4.375872 3.947044 4.635466 5.409158 4.029853 6 7 8 9 10 6 H 0.000000 7 C 3.490304 0.000000 8 H 4.531549 1.087115 0.000000 9 C 3.274225 1.382285 2.144769 0.000000 10 H 4.217980 2.134787 2.457511 1.088905 0.000000 11 C 2.997607 1.411424 2.167174 2.402266 3.385542 12 H 3.859036 2.167470 2.490770 3.378163 4.268946 13 C 2.128631 2.401529 3.377521 2.732731 3.814048 14 H 2.586730 3.385194 4.268997 3.814925 4.890553 15 C 5.822346 3.700703 3.840760 3.945402 4.322946 16 C 3.891892 3.158786 3.901401 3.016290 3.754721 17 C 4.283530 2.835099 3.431689 2.309975 2.710878 18 H 6.284253 3.747978 3.619846 4.310233 4.662302 19 H 3.759625 3.978294 4.836368 3.704075 4.486296 20 H 4.504330 3.462096 4.076340 2.519556 2.635356 21 H 6.679543 4.762398 4.897385 4.857412 5.137936 22 O 5.402061 3.068980 3.225975 2.939490 3.078835 23 O 4.896813 3.564284 4.023084 3.863476 4.549988 11 12 13 14 15 11 C 0.000000 12 H 1.087054 0.000000 13 C 1.383269 2.146252 0.000000 14 H 2.135144 2.458942 1.088948 0.000000 15 C 3.693072 3.828034 3.928342 4.302296 0.000000 16 C 2.829415 3.426463 2.292774 2.695173 2.245170 17 C 3.157599 3.897105 3.009215 3.747753 2.243220 18 H 3.738826 3.603474 4.292482 4.639334 1.093531 19 H 3.467463 4.083877 2.515987 2.634823 3.161089 20 H 3.972713 4.828644 3.697656 4.482635 3.162158 21 H 4.756215 4.886997 4.842219 5.120094 1.104546 22 O 3.550411 4.004006 3.845496 4.531243 1.420966 23 O 3.071047 3.226608 2.926936 3.061525 1.420093 16 17 18 19 20 16 C 0.000000 17 C 1.383398 0.000000 18 H 3.088785 3.087947 0.000000 19 H 1.081591 2.210672 4.045636 0.000000 20 H 2.213767 1.081198 4.045744 2.692318 0.000000 21 H 2.866183 2.861612 1.806776 3.564069 3.564277 22 O 2.259327 1.391359 2.061906 3.256219 2.109333 23 O 1.393798 2.259492 2.062749 2.109726 3.258715 21 22 23 21 H 0.000000 22 O 2.075569 0.000000 23 O 2.074766 2.288357 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.083531 0.768925 -0.716241 2 6 0 2.081085 -0.788643 -0.700584 3 1 0 1.875721 1.152481 -1.724307 4 1 0 3.091681 1.130544 -0.470853 5 1 0 1.887466 -1.191109 -1.703929 6 1 0 3.083405 -1.148783 -0.430969 7 6 0 0.819914 0.714817 1.462658 8 1 0 0.381337 1.261949 2.293390 9 6 0 1.113090 1.367724 0.280088 10 1 0 0.977802 2.446768 0.224623 11 6 0 0.811095 -0.696555 1.471068 12 1 0 0.366072 -1.228731 2.307985 13 6 0 1.093504 -1.364905 0.293364 14 1 0 0.950657 -2.443635 0.251613 15 6 0 -2.588026 0.002906 0.207932 16 6 0 -0.754995 -0.693804 -0.885401 17 6 0 -0.757939 0.689572 -0.892662 18 1 0 -2.855409 0.006610 1.268263 19 1 0 -0.453081 -1.349217 -1.691081 20 1 0 -0.448953 1.343091 -1.696671 21 1 0 -3.495908 0.003971 -0.421172 22 8 0 -1.795150 1.145164 -0.084882 23 8 0 -1.800893 -1.143183 -0.081146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532457 0.9986022 0.9270659 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0947185305 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq2_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003904 0.000181 0.001549 Ang= 0.48 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490580479 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139804 -0.000035132 -0.000013427 2 6 -0.000172952 -0.000038740 -0.000011585 3 1 0.000000335 -0.000010432 0.000014328 4 1 -0.000023275 0.000008881 0.000007141 5 1 -0.000006852 0.000001550 -0.000009881 6 1 0.000014371 0.000000160 -0.000007059 7 6 0.000069126 -0.000029022 0.000159949 8 1 0.000011998 0.000004865 -0.000000430 9 6 -0.000200825 0.000102731 -0.000157018 10 1 0.000082299 0.000016903 0.000055003 11 6 -0.000062034 -0.000065637 -0.000149150 12 1 -0.000053615 0.000010235 -0.000025757 13 6 0.000185830 0.000067379 0.000170304 14 1 -0.000058660 0.000012603 -0.000030038 15 6 -0.000123752 0.000111338 0.000181418 16 6 -0.000381349 -0.000033345 -0.000400993 17 6 0.000681874 -0.000041551 0.000086779 18 1 -0.000028802 -0.000055232 0.000035166 19 1 0.000073783 -0.000022189 0.000060652 20 1 -0.000044419 -0.000038283 -0.000081767 21 1 0.000047810 0.000040582 -0.000033401 22 8 -0.000488750 -0.000038584 0.000040047 23 8 0.000338054 0.000030920 0.000109720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681874 RMS 0.000148365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000432992 RMS 0.000054987 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00005 0.00269 0.00393 0.00479 Eigenvalues --- 0.01344 0.01443 0.01500 0.01602 0.02304 Eigenvalues --- 0.02375 0.02529 0.02835 0.03216 0.03512 Eigenvalues --- 0.03609 0.04080 0.04362 0.04646 0.05188 Eigenvalues --- 0.05189 0.05474 0.07200 0.07204 0.07503 Eigenvalues --- 0.07548 0.07945 0.08524 0.09195 0.09444 Eigenvalues --- 0.09542 0.10139 0.10658 0.10959 0.11803 Eigenvalues --- 0.11868 0.12634 0.14564 0.18599 0.18981 Eigenvalues --- 0.23116 0.25514 0.25780 0.25892 0.28657 Eigenvalues --- 0.29169 0.29884 0.30411 0.31511 0.31911 Eigenvalues --- 0.31966 0.32750 0.33967 0.35268 0.35272 Eigenvalues --- 0.35972 0.36064 0.37290 0.38792 0.39087 Eigenvalues --- 0.41532 0.41593 0.43840 Eigenvectors required to have negative eigenvalues: R12 R16 D75 D73 D82 1 0.56280 0.56090 -0.17495 0.17410 0.15628 D79 R21 D31 D47 D69 1 -0.15619 -0.12382 0.11813 -0.11714 -0.11215 RFO step: Lambda0=2.890668920D-10 Lambda=-1.60922550D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01397272 RMS(Int)= 0.00012753 Iteration 2 RMS(Cart)= 0.00015565 RMS(Int)= 0.00003871 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94353 0.00003 0.00000 -0.00001 0.00004 2.94357 R2 2.07569 -0.00002 0.00000 0.00032 0.00032 2.07601 R3 2.07642 -0.00002 0.00000 -0.00045 -0.00045 2.07597 R4 2.86154 0.00007 0.00000 0.00111 0.00113 2.86267 R5 2.07541 0.00001 0.00000 -0.00039 -0.00039 2.07501 R6 2.07615 0.00001 0.00000 0.00045 0.00045 2.07660 R7 2.86300 -0.00007 0.00000 -0.00121 -0.00119 2.86181 R8 2.05435 0.00000 0.00000 -0.00020 -0.00020 2.05415 R9 2.61214 0.00010 0.00000 0.00217 0.00215 2.61429 R10 2.66720 0.00001 0.00000 0.00010 0.00007 2.66727 R11 2.05773 0.00000 0.00000 0.00026 0.00026 2.05799 R12 4.36522 -0.00001 0.00000 -0.02537 -0.02538 4.33984 R13 2.05423 0.00000 0.00000 0.00018 0.00018 2.05442 R14 2.61400 -0.00010 0.00000 -0.00218 -0.00219 2.61181 R15 2.05781 0.00000 0.00000 -0.00027 -0.00027 2.05754 R16 4.33271 -0.00005 0.00000 0.02456 0.02456 4.35727 R17 2.06647 0.00004 0.00000 0.00027 0.00027 2.06674 R18 2.08729 -0.00002 0.00000 -0.00018 -0.00018 2.08711 R19 2.68524 -0.00005 0.00000 -0.00176 -0.00177 2.68346 R20 2.68359 0.00013 0.00000 0.00212 0.00211 2.68570 R21 2.61424 -0.00004 0.00000 -0.00013 -0.00014 2.61411 R22 2.04391 -0.00001 0.00000 -0.00067 -0.00067 2.04324 R23 2.63390 -0.00008 0.00000 -0.00288 -0.00287 2.63103 R24 2.04317 0.00002 0.00000 0.00064 0.00064 2.04381 R25 2.62929 0.00043 0.00000 0.00486 0.00486 2.63415 A1 1.93703 0.00001 0.00000 -0.00004 0.00000 1.93703 A2 1.90528 0.00002 0.00000 0.00114 0.00118 1.90646 A3 1.96904 -0.00003 0.00000 -0.00083 -0.00098 1.96806 A4 1.83757 0.00000 0.00000 -0.00034 -0.00036 1.83721 A5 1.92252 0.00000 0.00000 -0.00223 -0.00218 1.92034 A6 1.88696 0.00000 0.00000 0.00246 0.00251 1.88946 A7 1.93642 -0.00001 0.00000 -0.00001 0.00003 1.93645 A8 1.90585 -0.00002 0.00000 -0.00100 -0.00096 1.90489 A9 1.96921 0.00003 0.00000 0.00064 0.00050 1.96971 A10 1.83891 0.00000 0.00000 0.00034 0.00032 1.83923 A11 1.92309 0.00000 0.00000 0.00228 0.00232 1.92542 A12 1.88495 -0.00001 0.00000 -0.00239 -0.00235 1.88260 A13 2.09624 0.00001 0.00000 -0.00071 -0.00070 2.09554 A14 2.09001 0.00002 0.00000 0.00037 0.00038 2.09039 A15 2.07002 -0.00004 0.00000 -0.00110 -0.00114 2.06888 A16 2.10836 -0.00002 0.00000 0.00189 0.00184 2.11020 A17 2.02413 0.00002 0.00000 -0.00261 -0.00255 2.02158 A18 1.63981 -0.00001 0.00000 -0.00177 -0.00183 1.63798 A19 2.07749 -0.00001 0.00000 -0.00189 -0.00192 2.07557 A20 1.69499 -0.00002 0.00000 0.00347 0.00351 1.69850 A21 1.73597 0.00006 0.00000 0.00479 0.00481 1.74077 A22 2.09057 -0.00002 0.00000 -0.00045 -0.00044 2.09013 A23 2.06781 0.00004 0.00000 0.00109 0.00105 2.06886 A24 2.09731 -0.00002 0.00000 0.00040 0.00041 2.09772 A25 2.10350 0.00003 0.00000 -0.00171 -0.00175 2.10175 A26 2.02322 0.00000 0.00000 0.00275 0.00280 2.02603 A27 1.64779 -0.00001 0.00000 0.00175 0.00169 1.64948 A28 2.07658 -0.00001 0.00000 0.00176 0.00173 2.07831 A29 1.70287 0.00000 0.00000 -0.00414 -0.00410 1.69877 A30 1.73603 -0.00003 0.00000 -0.00424 -0.00423 1.73180 A31 1.92974 0.00002 0.00000 0.00035 0.00034 1.93008 A32 1.91083 0.00007 0.00000 0.00276 0.00276 1.91359 A33 1.91309 0.00003 0.00000 -0.00165 -0.00165 1.91144 A34 1.91824 -0.00003 0.00000 -0.00076 -0.00076 1.91748 A35 1.91817 0.00000 0.00000 -0.00051 -0.00050 1.91767 A36 1.87290 -0.00009 0.00000 -0.00019 -0.00021 1.87269 A37 1.87246 -0.00001 0.00000 -0.00679 -0.00684 1.86562 A38 1.55135 -0.00002 0.00000 -0.00562 -0.00556 1.54579 A39 1.78642 -0.00011 0.00000 -0.00898 -0.00896 1.77746 A40 2.21761 0.00003 0.00000 0.00573 0.00560 2.22321 A41 1.90058 0.00002 0.00000 0.00328 0.00326 1.90384 A42 2.03076 0.00001 0.00000 0.00251 0.00240 2.03316 A43 1.86417 0.00003 0.00000 0.00683 0.00678 1.87095 A44 1.53940 0.00004 0.00000 0.00676 0.00682 1.54622 A45 1.78537 0.00005 0.00000 0.00747 0.00749 1.79287 A46 2.22399 -0.00004 0.00000 -0.00495 -0.00509 2.21890 A47 1.90284 -0.00008 0.00000 -0.00345 -0.00346 1.89938 A48 2.03403 0.00006 0.00000 -0.00256 -0.00266 2.03137 A49 1.84666 0.00003 0.00000 0.00242 0.00241 1.84907 A50 1.84750 0.00013 0.00000 -0.00020 -0.00019 1.84731 D1 0.01536 0.00001 0.00000 0.03654 0.03654 0.05190 D2 2.03470 0.00000 0.00000 0.03636 0.03639 2.07109 D3 -2.15227 -0.00001 0.00000 0.03307 0.03308 -2.11919 D4 -2.00238 -0.00001 0.00000 0.03631 0.03628 -1.96610 D5 0.01696 -0.00001 0.00000 0.03613 0.03613 0.05309 D6 2.11318 -0.00002 0.00000 0.03283 0.03282 2.14600 D7 2.18256 -0.00001 0.00000 0.03295 0.03294 2.21550 D8 -2.08128 -0.00001 0.00000 0.03277 0.03278 -2.04850 D9 0.01494 -0.00002 0.00000 0.02947 0.02947 0.04441 D10 0.53819 0.00000 0.00000 -0.02017 -0.02017 0.51803 D11 -3.00900 -0.00003 0.00000 -0.02753 -0.02752 -3.03652 D12 -1.21946 0.00004 0.00000 -0.02351 -0.02350 -1.24296 D13 2.71335 -0.00001 0.00000 -0.02254 -0.02255 2.69080 D14 -0.83384 -0.00004 0.00000 -0.02990 -0.02991 -0.86374 D15 0.95571 0.00003 0.00000 -0.02588 -0.02589 0.92982 D16 -1.57053 -0.00001 0.00000 -0.02276 -0.02275 -1.59328 D17 1.16546 -0.00004 0.00000 -0.03012 -0.03010 1.13536 D18 2.95500 0.00003 0.00000 -0.02610 -0.02609 2.92892 D19 -0.56330 0.00003 0.00000 -0.01958 -0.01958 -0.58288 D20 3.00120 -0.00002 0.00000 -0.02708 -0.02708 2.97412 D21 1.20764 0.00003 0.00000 -0.02371 -0.02372 1.18393 D22 -2.73823 0.00002 0.00000 -0.02179 -0.02178 -2.76000 D23 0.82628 -0.00003 0.00000 -0.02928 -0.02928 0.79700 D24 -0.96728 0.00001 0.00000 -0.02592 -0.02591 -0.99319 D25 1.54488 0.00002 0.00000 -0.02207 -0.02208 1.52280 D26 -1.17380 -0.00003 0.00000 -0.02957 -0.02958 -1.20338 D27 -2.96736 0.00001 0.00000 -0.02620 -0.02621 -2.99358 D28 2.81378 0.00001 0.00000 0.00194 0.00196 2.81574 D29 0.08992 0.00003 0.00000 0.00964 0.00964 0.09956 D30 -1.74265 -0.00002 0.00000 0.00242 0.00239 -1.74026 D31 -0.57553 -0.00002 0.00000 -0.00452 -0.00449 -0.58003 D32 2.98379 0.00001 0.00000 0.00318 0.00319 2.98698 D33 1.15121 -0.00005 0.00000 -0.00404 -0.00406 1.14715 D34 -0.00016 0.00001 0.00000 0.00571 0.00571 0.00556 D35 2.89218 0.00002 0.00000 0.01037 0.01037 2.90255 D36 -2.89493 0.00004 0.00000 0.01230 0.01230 -2.88263 D37 -0.00260 0.00005 0.00000 0.01696 0.01696 0.01437 D38 1.12324 -0.00002 0.00000 -0.00968 -0.00979 1.11345 D39 -1.12355 -0.00001 0.00000 -0.00824 -0.00830 -1.13185 D40 3.12127 -0.00008 0.00000 -0.00772 -0.00777 3.11351 D41 -1.00130 0.00001 0.00000 -0.01182 -0.01188 -1.01318 D42 3.03509 0.00002 0.00000 -0.01038 -0.01039 3.02471 D43 0.99673 -0.00005 0.00000 -0.00986 -0.00985 0.98688 D44 -3.11499 0.00000 0.00000 -0.01197 -0.01203 -3.12702 D45 0.92141 0.00002 0.00000 -0.01053 -0.01054 0.91086 D46 -1.11696 -0.00005 0.00000 -0.01001 -0.01001 -1.12697 D47 0.58695 -0.00004 0.00000 -0.00520 -0.00523 0.58172 D48 -2.99024 0.00001 0.00000 0.00272 0.00272 -2.98753 D49 -1.15305 -0.00004 0.00000 -0.00430 -0.00428 -1.15733 D50 -2.80490 -0.00004 0.00000 -0.00064 -0.00067 -2.80556 D51 -0.09890 0.00001 0.00000 0.00728 0.00727 -0.09163 D52 1.73829 -0.00003 0.00000 0.00026 0.00028 1.73857 D53 -1.13107 -0.00003 0.00000 -0.00950 -0.00939 -1.14045 D54 1.11513 0.00000 0.00000 -0.00704 -0.00698 1.10815 D55 -3.13019 0.00000 0.00000 -0.00658 -0.00654 -3.13673 D56 0.99138 0.00000 0.00000 -0.01160 -0.01154 0.97984 D57 -3.04560 0.00003 0.00000 -0.00914 -0.00914 -3.05474 D58 -1.00774 0.00003 0.00000 -0.00869 -0.00870 -1.01644 D59 3.10629 -0.00002 0.00000 -0.01199 -0.01192 3.09437 D60 -0.93070 0.00000 0.00000 -0.00953 -0.00952 -0.94021 D61 1.10717 0.00000 0.00000 -0.00907 -0.00908 1.09809 D62 2.37838 -0.00006 0.00000 -0.00786 -0.00787 2.37051 D63 -1.78198 -0.00001 0.00000 -0.00615 -0.00614 -1.78813 D64 0.30331 -0.00009 0.00000 -0.00730 -0.00730 0.29601 D65 -2.37106 -0.00007 0.00000 0.00020 0.00020 -2.37086 D66 1.78789 -0.00011 0.00000 0.00116 0.00116 1.78905 D67 -0.29744 -0.00002 0.00000 0.00248 0.00247 -0.29497 D68 0.00576 0.00002 0.00000 0.01374 0.01374 0.01950 D69 1.76760 0.00008 0.00000 0.02626 0.02619 1.79379 D70 -1.91137 -0.00002 0.00000 0.00345 0.00345 -1.90792 D71 -1.77606 0.00003 0.00000 0.02423 0.02430 -1.75177 D72 -0.01423 0.00009 0.00000 0.03675 0.03675 0.02252 D73 2.58999 0.00000 0.00000 0.01395 0.01401 2.60400 D74 1.92703 -0.00010 0.00000 0.00165 0.00165 1.92869 D75 -2.59432 -0.00004 0.00000 0.01416 0.01411 -2.58021 D76 0.00990 -0.00013 0.00000 -0.00864 -0.00863 0.00127 D77 2.15721 0.00004 0.00000 -0.00695 -0.00697 2.15023 D78 0.17876 0.00009 0.00000 0.00363 0.00364 0.18241 D79 -2.46878 -0.00003 0.00000 -0.01737 -0.01735 -2.48614 D80 -2.16372 0.00009 0.00000 -0.00026 -0.00022 -2.16394 D81 -0.19423 0.00011 0.00000 0.00959 0.00957 -0.18466 D82 2.47566 0.00000 0.00000 -0.01122 -0.01122 2.46444 Item Value Threshold Converged? Maximum Force 0.000433 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.064908 0.001800 NO RMS Displacement 0.013970 0.001200 NO Predicted change in Energy=-8.293144D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.107220 0.773146 -0.620675 2 6 0 2.123994 -0.784212 -0.594408 3 1 0 1.906195 1.147373 -1.633798 4 1 0 3.107198 1.150143 -0.366221 5 1 0 1.983955 -1.195429 -1.602872 6 1 0 3.117339 -1.128528 -0.274606 7 6 0 0.791688 0.705303 1.530193 8 1 0 0.332219 1.248309 2.352156 9 6 0 1.113682 1.365163 0.357688 10 1 0 0.986649 2.445698 0.309490 11 6 0 0.776722 -0.706073 1.527402 12 1 0 0.301126 -1.242237 2.344858 13 6 0 1.101226 -1.367504 0.358030 14 1 0 0.953599 -2.444743 0.300948 15 6 0 -2.577877 -0.007556 0.175058 16 6 0 -0.715790 -0.679107 -0.883392 17 6 0 -0.716423 0.704054 -0.862052 18 1 0 -2.871535 -0.026968 1.228391 19 1 0 -0.378615 -1.323109 -1.683794 20 1 0 -0.396595 1.369375 -1.652486 21 1 0 -3.469567 0.002645 -0.476554 22 8 0 -1.782474 1.141345 -0.077603 23 8 0 -1.779516 -1.146648 -0.116363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557670 0.000000 3 H 1.098578 2.204266 0.000000 4 H 1.098558 2.181854 1.746187 0.000000 5 H 2.203451 1.098049 2.344296 2.879703 0.000000 6 H 2.180934 1.098892 2.914447 2.280534 1.747378 7 C 2.522194 2.916783 3.383547 3.025865 3.853619 8 H 3.494873 4.002978 4.286656 3.885836 4.933795 9 C 1.514859 2.558716 2.154420 2.131756 3.340330 10 H 2.217728 3.541596 2.511490 2.575225 4.231969 11 C 2.927892 2.514622 3.834600 3.530221 3.390501 12 H 4.014740 3.488828 4.910823 4.576841 4.291699 13 C 2.559741 1.514405 3.307561 3.299547 2.157303 14 H 3.540487 2.220102 4.189747 4.243384 2.499390 15 C 4.815893 4.827304 4.971189 5.826949 5.038094 16 C 3.185506 2.856384 3.282369 4.269527 2.841278 17 C 2.834784 3.217847 2.769521 3.881356 3.383621 18 H 5.370962 5.371342 5.691915 6.298701 5.740830 19 H 3.421094 2.782126 3.365433 4.472569 2.367401 20 H 2.772943 3.480062 2.313542 3.738865 3.499671 21 H 5.631607 5.649863 5.616799 6.677033 5.696040 22 O 3.944644 4.385812 4.003505 4.898191 4.687530 23 O 4.364248 3.949338 4.598870 5.405336 4.046703 6 7 8 9 10 6 H 0.000000 7 C 3.468269 0.000000 8 H 4.506232 1.087010 0.000000 9 C 3.260818 1.383425 2.145284 0.000000 10 H 4.201917 2.134736 2.456522 1.089043 0.000000 11 C 2.983989 1.411458 2.167351 2.402456 3.385415 12 H 3.847802 2.167312 2.490751 3.377518 4.267731 13 C 2.126511 2.401314 3.377927 2.732696 3.815232 14 H 2.597202 3.385269 4.269918 3.813690 4.890560 15 C 5.821878 3.701152 3.845206 3.942756 4.329246 16 C 3.907107 3.164565 3.909223 3.011028 3.753089 17 C 4.289660 2.827938 3.424470 2.296544 2.703014 18 H 6.272085 3.747867 3.626736 4.310233 4.673760 19 H 3.774304 3.976654 4.838013 3.690719 4.476721 20 H 4.526125 3.461567 4.072220 2.514310 2.630815 21 H 6.686380 4.762253 4.899679 4.853719 5.142395 22 O 5.403638 3.066178 3.222902 2.937226 3.085323 23 O 4.899445 3.570988 4.035942 3.860637 4.553896 11 12 13 14 15 11 C 0.000000 12 H 1.087152 0.000000 13 C 1.382109 2.145539 0.000000 14 H 2.135052 2.459535 1.088805 0.000000 15 C 3.683761 3.810659 3.926670 4.292674 0.000000 16 C 2.835533 3.431156 2.305768 2.703145 2.244697 17 C 3.150782 3.886866 3.013935 3.749196 2.246552 18 H 3.722952 3.576192 4.282219 4.619246 1.093673 19 H 3.468042 4.086395 2.522092 2.640466 3.165875 20 H 3.974398 4.825566 3.711623 4.492930 3.161305 21 H 4.748588 4.871162 4.844171 5.114550 1.104452 22 O 3.540971 3.986373 3.847054 4.526524 1.420027 23 O 3.070899 3.224254 2.927883 3.054360 1.421210 16 17 18 19 20 16 C 0.000000 17 C 1.383326 0.000000 18 H 3.087418 3.090121 0.000000 19 H 1.081234 2.213315 4.046659 0.000000 20 H 2.211259 1.081539 4.046548 2.692725 0.000000 21 H 2.865936 2.867121 1.807030 3.573379 3.562853 22 O 2.258573 1.393932 2.063160 3.259478 2.110192 23 O 1.392279 2.260822 2.062656 2.109621 3.256150 21 22 23 21 H 0.000000 22 O 2.074146 0.000000 23 O 2.075304 2.288323 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.074042 0.768417 -0.724882 2 6 0 2.091484 -0.788732 -0.688588 3 1 0 1.844088 1.135846 -1.734334 4 1 0 3.080919 1.146880 -0.501736 5 1 0 1.922587 -1.206713 -1.689826 6 1 0 3.093568 -1.131123 -0.395060 7 6 0 0.820674 0.715414 1.463204 8 1 0 0.384972 1.264067 2.294308 9 6 0 1.108973 1.367266 0.277525 10 1 0 0.980664 2.447481 0.225690 11 6 0 0.805565 -0.695946 1.470376 12 1 0 0.353560 -1.226464 2.304727 13 6 0 1.096398 -1.365334 0.296681 14 1 0 0.947143 -2.442898 0.251130 15 6 0 -2.586371 -0.005759 0.210017 16 6 0 -0.755409 -0.684892 -0.896792 17 6 0 -0.755362 0.698383 -0.884785 18 1 0 -2.849728 -0.017989 1.271437 19 1 0 -0.441338 -1.334363 -1.702158 20 1 0 -0.458281 1.358275 -1.688533 21 1 0 -3.496365 0.000260 -0.415834 22 8 0 -1.798477 1.141217 -0.073086 23 8 0 -1.796743 -1.146986 -0.096459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530754 0.9991040 0.9275929 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1360504571 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq2_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000774 0.000269 -0.000891 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490560765 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158594 -0.000081217 -0.000026300 2 6 0.000188042 0.000045642 0.000029590 3 1 0.000112798 0.000002158 -0.000007366 4 1 0.000020096 -0.000043078 0.000129829 5 1 -0.000115235 0.000019816 -0.000019064 6 1 0.000005859 -0.000005281 -0.000119069 7 6 0.000030177 0.000086724 -0.000371939 8 1 0.000019124 0.000020210 0.000031458 9 6 0.000121306 -0.000025321 0.000329499 10 1 -0.000140627 -0.000032151 -0.000072404 11 6 -0.000087324 0.000101871 0.000348591 12 1 0.000010992 0.000018946 -0.000011601 13 6 -0.000067696 -0.000092645 -0.000318705 14 1 0.000124635 -0.000034150 0.000066202 15 6 0.000132358 -0.000289669 -0.000243527 16 6 0.000569204 -0.000038568 0.000371303 17 6 -0.001061909 0.000003677 -0.000086251 18 1 0.000028839 0.000110623 -0.000031863 19 1 -0.000173375 0.000044359 -0.000100524 20 1 0.000146733 0.000040696 0.000114710 21 1 -0.000056479 -0.000098351 0.000037928 22 8 0.000667158 0.000132952 -0.000025661 23 8 -0.000316084 0.000112756 -0.000024836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061909 RMS 0.000213600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000543766 RMS 0.000075979 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 -0.00019 0.00088 0.00323 0.00469 Eigenvalues --- 0.01345 0.01443 0.01500 0.01602 0.02303 Eigenvalues --- 0.02378 0.02529 0.02835 0.03216 0.03523 Eigenvalues --- 0.03613 0.04080 0.04362 0.04647 0.05188 Eigenvalues --- 0.05189 0.05474 0.07200 0.07201 0.07503 Eigenvalues --- 0.07547 0.07941 0.08524 0.09187 0.09456 Eigenvalues --- 0.09539 0.10094 0.10657 0.10963 0.11802 Eigenvalues --- 0.11867 0.12637 0.14564 0.18595 0.18978 Eigenvalues --- 0.23125 0.25512 0.25767 0.25887 0.28654 Eigenvalues --- 0.29201 0.29884 0.30411 0.31511 0.31910 Eigenvalues --- 0.31963 0.32737 0.33959 0.35268 0.35272 Eigenvalues --- 0.35973 0.36063 0.37234 0.38792 0.39078 Eigenvalues --- 0.41539 0.41589 0.43839 Eigenvectors required to have negative eigenvalues: R12 R16 D73 D75 D82 1 0.56214 0.56105 0.17537 -0.17485 0.15396 D79 R21 D31 D47 D10 1 -0.15374 -0.12386 0.11833 -0.11712 -0.11271 RFO step: Lambda0=2.741794160D-08 Lambda=-2.01514886D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06324053 RMS(Int)= 0.00236367 Iteration 2 RMS(Cart)= 0.00304309 RMS(Int)= 0.00065501 Iteration 3 RMS(Cart)= 0.00000422 RMS(Int)= 0.00065500 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94357 -0.00008 0.00000 0.00058 0.00040 2.94397 R2 2.07601 -0.00001 0.00000 -0.00123 -0.00123 2.07478 R3 2.07597 0.00003 0.00000 -0.00016 -0.00016 2.07581 R4 2.86267 0.00001 0.00000 0.00129 0.00122 2.86389 R5 2.07501 0.00002 0.00000 0.00130 0.00130 2.07631 R6 2.07660 -0.00003 0.00000 0.00011 0.00011 2.07671 R7 2.86181 0.00004 0.00000 -0.00149 -0.00156 2.86025 R8 2.05415 0.00003 0.00000 -0.00012 -0.00012 2.05403 R9 2.61429 -0.00027 0.00000 0.00299 0.00317 2.61746 R10 2.66727 0.00000 0.00000 0.00009 0.00050 2.66777 R11 2.05799 -0.00001 0.00000 -0.00019 -0.00019 2.05781 R12 4.33984 0.00004 0.00000 -0.05664 -0.05674 4.28310 R13 2.05442 -0.00002 0.00000 0.00048 0.00048 2.05490 R14 2.61181 0.00028 0.00000 -0.00300 -0.00278 2.60903 R15 2.05754 0.00001 0.00000 0.00016 0.00016 2.05770 R16 4.35727 0.00001 0.00000 0.06867 0.06864 4.42591 R17 2.06674 -0.00004 0.00000 0.00120 0.00120 2.06794 R18 2.08711 0.00002 0.00000 -0.00154 -0.00154 2.08558 R19 2.68346 0.00015 0.00000 -0.00426 -0.00407 2.67939 R20 2.68570 -0.00023 0.00000 0.00716 0.00760 2.69330 R21 2.61411 0.00003 0.00000 -0.00044 -0.00105 2.61306 R22 2.04324 -0.00001 0.00000 -0.00129 -0.00129 2.04195 R23 2.63103 0.00003 0.00000 -0.01113 -0.01108 2.61994 R24 2.04381 -0.00002 0.00000 0.00068 0.00068 2.04449 R25 2.63415 -0.00054 0.00000 0.00691 0.00661 2.64075 A1 1.93703 -0.00005 0.00000 -0.00172 -0.00077 1.93626 A2 1.90646 -0.00003 0.00000 -0.00094 0.00017 1.90663 A3 1.96806 0.00009 0.00000 0.00239 -0.00112 1.96695 A4 1.83721 0.00002 0.00000 0.00459 0.00406 1.84127 A5 1.92034 0.00000 0.00000 0.00498 0.00615 1.92648 A6 1.88946 -0.00004 0.00000 -0.00945 -0.00845 1.88101 A7 1.93645 0.00002 0.00000 0.00143 0.00231 1.93876 A8 1.90489 0.00000 0.00000 0.00002 0.00116 1.90604 A9 1.96971 -0.00006 0.00000 0.00126 -0.00215 1.96756 A10 1.83923 -0.00001 0.00000 -0.00476 -0.00527 1.83396 A11 1.92542 0.00000 0.00000 -0.00592 -0.00482 1.92059 A12 1.88260 0.00005 0.00000 0.00783 0.00886 1.89147 A13 2.09554 -0.00004 0.00000 0.00474 0.00508 2.10062 A14 2.09039 -0.00004 0.00000 0.00113 0.00150 2.09189 A15 2.06888 0.00009 0.00000 -0.00529 -0.00600 2.06287 A16 2.11020 0.00000 0.00000 -0.01755 -0.01899 2.09121 A17 2.02158 0.00002 0.00000 0.00180 0.00240 2.02398 A18 1.63798 0.00002 0.00000 0.02625 0.02589 1.66387 A19 2.07557 0.00000 0.00000 0.00050 0.00057 2.07614 A20 1.69850 0.00001 0.00000 0.02292 0.02331 1.72181 A21 1.74077 -0.00006 0.00000 -0.01320 -0.01292 1.72785 A22 2.09013 0.00004 0.00000 -0.00087 -0.00052 2.08961 A23 2.06886 -0.00009 0.00000 0.00577 0.00510 2.07396 A24 2.09772 0.00005 0.00000 -0.00469 -0.00436 2.09336 A25 2.10175 -0.00002 0.00000 0.01792 0.01651 2.11826 A26 2.02603 -0.00001 0.00000 -0.00359 -0.00298 2.02304 A27 1.64948 0.00003 0.00000 -0.03001 -0.03042 1.61906 A28 2.07831 0.00002 0.00000 0.00026 0.00035 2.07866 A29 1.69877 -0.00005 0.00000 -0.01542 -0.01500 1.68377 A30 1.73180 0.00005 0.00000 0.01080 0.01104 1.74285 A31 1.93008 -0.00002 0.00000 -0.00222 -0.00224 1.92784 A32 1.91359 -0.00013 0.00000 0.00615 0.00631 1.91990 A33 1.91144 0.00001 0.00000 -0.00573 -0.00564 1.90580 A34 1.91748 0.00009 0.00000 -0.00218 -0.00193 1.91555 A35 1.91767 -0.00004 0.00000 -0.00095 -0.00065 1.91701 A36 1.87269 0.00010 0.00000 0.00515 0.00433 1.87702 A37 1.86562 0.00004 0.00000 -0.01638 -0.01778 1.84784 A38 1.54579 0.00003 0.00000 -0.03243 -0.03179 1.51400 A39 1.77746 0.00007 0.00000 0.02527 0.02627 1.80374 A40 2.22321 -0.00003 0.00000 0.00872 0.00812 2.23133 A41 1.90384 -0.00005 0.00000 0.00525 0.00507 1.90891 A42 2.03316 0.00001 0.00000 0.00078 0.00106 2.03422 A43 1.87095 -0.00005 0.00000 0.01700 0.01578 1.88673 A44 1.54622 -0.00003 0.00000 0.02744 0.02799 1.57421 A45 1.79287 -0.00010 0.00000 -0.00774 -0.00677 1.78609 A46 2.21890 0.00001 0.00000 -0.01056 -0.01102 2.20788 A47 1.89938 0.00013 0.00000 -0.00025 -0.00078 1.89860 A48 2.03137 -0.00006 0.00000 -0.01124 -0.01116 2.02021 A49 1.84907 -0.00009 0.00000 0.01017 0.00816 1.85723 A50 1.84731 -0.00011 0.00000 0.00653 0.00535 1.85266 D1 0.05190 -0.00007 0.00000 -0.16753 -0.16753 -0.11563 D2 2.07109 -0.00007 0.00000 -0.17247 -0.17193 1.89916 D3 -2.11919 -0.00005 0.00000 -0.16176 -0.16133 -2.28052 D4 -1.96610 -0.00005 0.00000 -0.17156 -0.17213 -2.13822 D5 0.05309 -0.00005 0.00000 -0.17650 -0.17652 -0.12343 D6 2.14600 -0.00003 0.00000 -0.16579 -0.16593 1.98007 D7 2.21550 -0.00004 0.00000 -0.16051 -0.16086 2.05464 D8 -2.04850 -0.00003 0.00000 -0.16546 -0.16525 -2.21375 D9 0.04441 -0.00001 0.00000 -0.15475 -0.15466 -0.11025 D10 0.51803 0.00002 0.00000 0.12129 0.12116 0.63919 D11 -3.03652 0.00005 0.00000 0.08223 0.08245 -2.95407 D12 -1.24296 0.00000 0.00000 0.08113 0.08169 -1.16127 D13 2.69080 0.00003 0.00000 0.12457 0.12402 2.81483 D14 -0.86374 0.00006 0.00000 0.08551 0.08531 -0.77843 D15 0.92982 0.00000 0.00000 0.08441 0.08455 1.01437 D16 -1.59328 0.00004 0.00000 0.12745 0.12741 -1.46587 D17 1.13536 0.00007 0.00000 0.08838 0.08870 1.22406 D18 2.92892 0.00001 0.00000 0.08728 0.08794 3.01686 D19 -0.58288 0.00002 0.00000 0.11793 0.11790 -0.46498 D20 2.97412 0.00006 0.00000 0.08082 0.08053 3.05465 D21 1.18393 -0.00001 0.00000 0.08488 0.08423 1.26816 D22 -2.76000 0.00004 0.00000 0.11967 0.12015 -2.63985 D23 0.79700 0.00007 0.00000 0.08256 0.08278 0.87978 D24 -0.99319 0.00000 0.00000 0.08662 0.08648 -0.90671 D25 1.52280 0.00002 0.00000 0.12408 0.12406 1.64686 D26 -1.20338 0.00005 0.00000 0.08697 0.08669 -1.11669 D27 -2.99358 -0.00002 0.00000 0.09103 0.09039 -2.90318 D28 2.81574 -0.00001 0.00000 -0.02927 -0.02868 2.78706 D29 0.09956 -0.00005 0.00000 0.01086 0.01095 0.11051 D30 -1.74026 0.00002 0.00000 0.01231 0.01177 -1.72849 D31 -0.58003 0.00002 0.00000 -0.02656 -0.02593 -0.60596 D32 2.98698 -0.00002 0.00000 0.01357 0.01370 3.00068 D33 1.14715 0.00005 0.00000 0.01502 0.01452 1.16168 D34 0.00556 0.00001 0.00000 -0.01859 -0.01859 -0.01303 D35 2.90255 0.00001 0.00000 -0.01829 -0.01823 2.88432 D36 -2.88263 -0.00002 0.00000 -0.02183 -0.02187 -2.90450 D37 0.01437 -0.00002 0.00000 -0.02153 -0.02151 -0.00714 D38 1.11345 -0.00003 0.00000 0.05529 0.05511 1.16856 D39 -1.13185 -0.00002 0.00000 0.05258 0.05199 -1.07986 D40 3.11351 0.00005 0.00000 0.05821 0.05734 -3.11234 D41 -1.01318 -0.00004 0.00000 0.06450 0.06485 -0.94833 D42 3.02471 -0.00002 0.00000 0.06178 0.06173 3.08643 D43 0.98688 0.00005 0.00000 0.06742 0.06708 1.05395 D44 -3.12702 -0.00002 0.00000 0.06095 0.06119 -3.06583 D45 0.91086 -0.00001 0.00000 0.05823 0.05806 0.96893 D46 -1.12697 0.00006 0.00000 0.06387 0.06341 -1.06356 D47 0.58172 0.00002 0.00000 -0.02228 -0.02287 0.55886 D48 -2.98753 -0.00002 0.00000 0.01519 0.01505 -2.97248 D49 -1.15733 0.00001 0.00000 0.01860 0.01902 -1.13831 D50 -2.80556 0.00001 0.00000 -0.02142 -0.02194 -2.82751 D51 -0.09163 -0.00003 0.00000 0.01605 0.01597 -0.07565 D52 1.73857 0.00000 0.00000 0.01946 0.01994 1.75851 D53 -1.14045 0.00001 0.00000 0.05178 0.05201 -1.08844 D54 1.10815 0.00000 0.00000 0.04561 0.04643 1.15457 D55 -3.13673 0.00002 0.00000 0.04117 0.04196 -3.09477 D56 0.97984 -0.00001 0.00000 0.06149 0.06106 1.04091 D57 -3.05474 -0.00002 0.00000 0.05532 0.05548 -2.99926 D58 -1.01644 0.00000 0.00000 0.05088 0.05101 -0.96542 D59 3.09437 0.00000 0.00000 0.06032 0.06007 -3.12875 D60 -0.94021 0.00000 0.00000 0.05415 0.05448 -0.88573 D61 1.09809 0.00002 0.00000 0.04971 0.05002 1.14811 D62 2.37051 0.00010 0.00000 -0.08993 -0.08996 2.28055 D63 -1.78813 0.00004 0.00000 -0.09012 -0.08992 -1.87805 D64 0.29601 0.00010 0.00000 -0.08945 -0.08924 0.20677 D65 -2.37086 0.00009 0.00000 0.05311 0.05325 -2.31761 D66 1.78905 0.00013 0.00000 0.06016 0.06004 1.84908 D67 -0.29497 -0.00001 0.00000 0.06028 0.06017 -0.23480 D68 0.01950 -0.00002 0.00000 -0.07319 -0.07309 -0.05359 D69 1.79379 -0.00010 0.00000 -0.02718 -0.02766 1.76613 D70 -1.90792 0.00005 0.00000 -0.07231 -0.07251 -1.98043 D71 -1.75177 -0.00009 0.00000 -0.01996 -0.01935 -1.77111 D72 0.02252 -0.00016 0.00000 0.02606 0.02609 0.04861 D73 2.60400 -0.00001 0.00000 -0.01908 -0.01877 2.58523 D74 1.92869 0.00005 0.00000 -0.04963 -0.04924 1.87945 D75 -2.58021 -0.00003 0.00000 -0.00362 -0.00380 -2.58401 D76 0.00127 0.00013 0.00000 -0.04875 -0.04865 -0.04739 D77 2.15023 -0.00001 0.00000 -0.01278 -0.01365 2.13658 D78 0.18241 -0.00006 0.00000 -0.00806 -0.00793 0.17448 D79 -2.48614 0.00006 0.00000 -0.03667 -0.03631 -2.52245 D80 -2.16394 -0.00006 0.00000 0.06871 0.06981 -2.09414 D81 -0.18466 -0.00011 0.00000 0.08414 0.08410 -0.10055 D82 2.46444 0.00004 0.00000 0.04423 0.04423 2.50868 Item Value Threshold Converged? Maximum Force 0.000544 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.294112 0.001800 NO RMS Displacement 0.063280 0.001200 NO Predicted change in Energy=-1.081343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.123421 0.790395 -0.575245 2 6 0 2.106122 -0.766462 -0.628983 3 1 0 2.020584 1.218886 -1.580859 4 1 0 3.102650 1.129178 -0.210584 5 1 0 1.877655 -1.124444 -1.642333 6 1 0 3.113973 -1.146951 -0.411835 7 6 0 0.753780 0.693796 1.526553 8 1 0 0.263504 1.221523 2.340549 9 6 0 1.064431 1.355398 0.349996 10 1 0 0.905815 2.431190 0.292447 11 6 0 0.799566 -0.717180 1.530426 12 1 0 0.354190 -1.268847 2.354901 13 6 0 1.141664 -1.375370 0.365987 14 1 0 1.025356 -2.456840 0.315251 15 6 0 -2.570048 0.038768 0.181612 16 6 0 -0.732199 -0.712019 -0.872552 17 6 0 -0.696375 0.669981 -0.901753 18 1 0 -2.806113 0.074436 1.249559 19 1 0 -0.395492 -1.400180 -1.634559 20 1 0 -0.357884 1.287788 -1.722874 21 1 0 -3.496523 0.021722 -0.417866 22 8 0 -1.786171 1.163660 -0.179653 23 8 0 -1.797488 -1.127986 -0.088796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557881 0.000000 3 H 1.097925 2.203405 0.000000 4 H 1.098472 2.182104 1.748305 0.000000 5 H 2.205830 1.098738 2.348489 2.937572 0.000000 6 H 2.182019 1.098949 2.856449 2.285037 1.744452 7 C 2.510538 2.933858 3.396545 2.953708 3.822424 8 H 3.485258 4.020628 4.297067 3.818057 4.896161 9 C 1.515506 2.558478 2.158949 2.125973 3.283339 10 H 2.219833 3.537619 2.494326 2.602760 4.162976 11 C 2.908475 2.524394 3.862555 3.427003 3.375580 12 H 3.994548 3.496458 4.945290 4.459402 4.280149 13 C 2.557402 1.513577 3.360487 3.232748 2.153601 14 H 3.541648 2.217433 4.254019 4.177461 2.516710 15 C 4.813152 4.813733 5.056964 5.789846 4.945897 16 C 3.240403 2.849273 3.436264 4.305146 2.752089 17 C 2.841189 3.160975 2.853830 3.888595 3.223980 18 H 5.304980 5.325982 5.711220 6.177214 5.633652 19 H 3.502241 2.769630 3.563680 4.545586 2.289822 20 H 2.778728 3.389375 2.383700 3.779878 3.289830 21 H 5.674452 5.661752 5.764046 6.694663 5.629814 22 O 3.947243 4.367747 4.056823 4.889040 4.560534 23 O 4.392078 3.957357 4.723530 5.396386 3.990009 6 7 8 9 10 6 H 0.000000 7 C 3.565980 0.000000 8 H 4.616326 1.086948 0.000000 9 C 3.323064 1.385102 2.149817 0.000000 10 H 4.263223 2.136509 2.463855 1.088944 0.000000 11 C 3.051813 1.411725 2.168463 2.399823 3.384688 12 H 3.909743 2.167441 2.492062 3.377980 4.271800 13 C 2.132413 2.403917 3.378449 2.731906 3.814568 14 H 2.570367 3.386372 4.267623 3.812596 4.889545 15 C 5.836626 3.644964 3.753523 3.869277 4.221089 16 C 3.898008 3.152802 3.879953 2.999453 3.730962 17 C 4.249708 2.828460 3.426090 2.266519 2.663640 18 H 6.268926 3.623972 3.453782 4.175067 4.499862 19 H 3.724986 3.962095 4.807192 3.696355 4.481757 20 H 4.438532 3.485312 4.111195 2.514824 2.639285 21 H 6.713009 4.722026 4.815203 4.813586 5.068596 22 O 5.422568 3.095684 3.248989 2.905722 3.012689 23 O 4.922110 3.526644 3.958485 3.814488 4.485636 11 12 13 14 15 11 C 0.000000 12 H 1.087407 0.000000 13 C 1.380639 2.141784 0.000000 14 H 2.134021 2.453969 1.088889 0.000000 15 C 3.707432 3.870944 3.976253 4.378681 0.000000 16 C 2.849673 3.450616 2.342089 2.746685 2.247806 17 C 3.174516 3.933006 3.028038 3.771269 2.254498 18 H 3.702224 3.607451 4.297392 4.686197 1.094308 19 H 3.451345 4.061411 2.523024 2.633837 3.177695 20 H 3.992937 4.865355 3.701945 4.482136 3.175026 21 H 4.774746 4.917498 4.907043 5.208466 1.103639 22 O 3.626012 4.113659 3.913645 4.610600 1.417871 23 O 3.087933 3.259020 2.984400 3.146038 1.425231 16 17 18 19 20 16 C 0.000000 17 C 1.382773 0.000000 18 H 3.069688 3.071451 0.000000 19 H 1.080552 2.216553 4.037787 0.000000 20 H 2.205082 1.081897 4.037500 2.689681 0.000000 21 H 2.895963 2.914656 1.805478 3.621953 3.627262 22 O 2.260340 1.397427 2.066237 3.259451 2.106406 23 O 1.386414 2.259655 2.062604 2.104535 3.252482 21 22 23 21 H 0.000000 22 O 2.070284 0.000000 23 O 2.077699 2.293475 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.079955 0.843538 -0.645553 2 6 0 2.080771 -0.709799 -0.764456 3 1 0 1.936674 1.312196 -1.628034 4 1 0 3.066861 1.180726 -0.300645 5 1 0 1.821768 -1.028315 -1.783617 6 1 0 3.100371 -1.084601 -0.598240 7 6 0 0.785685 0.639573 1.495957 8 1 0 0.317320 1.125740 2.347856 9 6 0 1.046664 1.354169 0.338481 10 1 0 0.872350 2.429051 0.331944 11 6 0 0.849677 -0.769533 1.438588 12 1 0 0.440395 -1.361502 2.253767 13 6 0 1.159436 -1.373497 0.236324 14 1 0 1.055317 -2.453450 0.143913 15 6 0 -2.574283 -0.006047 0.239153 16 6 0 -0.764775 -0.685764 -0.908146 17 6 0 -0.747723 0.696619 -0.880089 18 1 0 -2.773455 -0.018446 1.315112 19 1 0 -0.446004 -1.336577 -1.709658 20 1 0 -0.445985 1.352996 -1.685461 21 1 0 -3.520776 -0.011240 -0.328424 22 8 0 -1.817958 1.144051 -0.100855 23 8 0 -1.796702 -1.149318 -0.106655 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9475514 0.9974913 0.9271452 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.7948896550 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq2_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999756 -0.021186 -0.000937 -0.006135 Ang= -2.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490411172 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000427001 -0.000477831 -0.000214354 2 6 0.000531467 0.000319881 -0.000111242 3 1 -0.000095119 -0.000196616 -0.000043622 4 1 0.000128530 -0.000075669 0.000042094 5 1 0.000047411 0.000021284 -0.000107766 6 1 -0.000003688 0.000221438 0.000110821 7 6 -0.000052163 0.000059292 -0.000983391 8 1 -0.000042470 0.000020064 0.000038863 9 6 0.000239967 0.000130263 0.000895464 10 1 -0.000138006 -0.000037819 -0.000011667 11 6 -0.000261371 0.000384953 0.000971200 12 1 -0.000039328 0.000054268 -0.000064507 13 6 -0.000231270 -0.000523337 -0.000830748 14 1 0.000146791 -0.000068671 0.000175076 15 6 -0.000307754 -0.001442431 -0.000254384 16 6 0.001742506 -0.000312649 0.000120807 17 6 -0.002384189 0.000297253 -0.000543227 18 1 -0.000072048 0.000307093 -0.000030749 19 1 -0.000102329 0.000077767 -0.000140333 20 1 0.000229856 0.000100801 0.000220018 21 1 -0.000195441 -0.000356833 0.000049911 22 8 0.002368090 0.000464808 0.000420807 23 8 -0.001082443 0.001032692 0.000290927 ------------------------------------------------------------------- Cartesian Forces: Max 0.002384189 RMS 0.000605724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001085837 RMS 0.000221961 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00063 0.00100 0.00326 0.00482 Eigenvalues --- 0.01345 0.01443 0.01500 0.01602 0.02302 Eigenvalues --- 0.02383 0.02529 0.02835 0.03215 0.03532 Eigenvalues --- 0.03617 0.04079 0.04362 0.04645 0.05186 Eigenvalues --- 0.05187 0.05472 0.07195 0.07204 0.07503 Eigenvalues --- 0.07549 0.07943 0.08523 0.09184 0.09501 Eigenvalues --- 0.09539 0.10107 0.10657 0.10970 0.11802 Eigenvalues --- 0.11868 0.12658 0.14561 0.18580 0.18977 Eigenvalues --- 0.23256 0.25508 0.25864 0.25913 0.28643 Eigenvalues --- 0.29455 0.29889 0.30410 0.31510 0.31909 Eigenvalues --- 0.32007 0.32737 0.33958 0.35268 0.35273 Eigenvalues --- 0.35973 0.36064 0.37320 0.38793 0.39089 Eigenvalues --- 0.41553 0.41626 0.43836 Eigenvectors required to have negative eigenvalues: R12 R16 D73 D75 D82 1 0.56330 0.55995 0.17585 -0.17391 0.15514 D79 R21 D47 D31 D71 1 -0.15245 -0.12403 -0.11828 0.11700 0.11366 RFO step: Lambda0=3.222592369D-08 Lambda=-2.85748260D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03432821 RMS(Int)= 0.00076719 Iteration 2 RMS(Cart)= 0.00100828 RMS(Int)= 0.00024270 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00024270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94397 -0.00040 0.00000 -0.00078 -0.00085 2.94312 R2 2.07478 -0.00003 0.00000 0.00044 0.00044 2.07522 R3 2.07581 0.00011 0.00000 0.00056 0.00056 2.07637 R4 2.86389 0.00019 0.00000 -0.00132 -0.00135 2.86254 R5 2.07631 0.00008 0.00000 -0.00042 -0.00042 2.07589 R6 2.07671 -0.00006 0.00000 -0.00048 -0.00048 2.07624 R7 2.86025 0.00032 0.00000 0.00213 0.00210 2.86235 R8 2.05403 0.00006 0.00000 0.00026 0.00026 2.05430 R9 2.61746 -0.00066 0.00000 -0.00417 -0.00411 2.61336 R10 2.66777 -0.00012 0.00000 -0.00084 -0.00067 2.66710 R11 2.05781 -0.00002 0.00000 -0.00011 -0.00011 2.05770 R12 4.28310 -0.00013 0.00000 0.05394 0.05389 4.33699 R13 2.05490 -0.00006 0.00000 -0.00058 -0.00058 2.05432 R14 2.60903 0.00077 0.00000 0.00390 0.00400 2.61303 R15 2.05770 0.00004 0.00000 0.00014 0.00014 2.05784 R16 4.42591 -0.00008 0.00000 -0.06484 -0.06485 4.36106 R17 2.06794 -0.00001 0.00000 -0.00124 -0.00124 2.06671 R18 2.08558 0.00014 0.00000 0.00159 0.00159 2.08716 R19 2.67939 0.00105 0.00000 0.00573 0.00565 2.68504 R20 2.69330 -0.00083 0.00000 -0.00917 -0.00905 2.68425 R21 2.61306 0.00006 0.00000 0.00142 0.00130 2.61436 R22 2.04195 0.00002 0.00000 0.00136 0.00136 2.04331 R23 2.61994 0.00060 0.00000 0.01086 0.01099 2.63093 R24 2.04449 -0.00004 0.00000 -0.00084 -0.00084 2.04365 R25 2.64075 -0.00109 0.00000 -0.00810 -0.00823 2.63252 A1 1.93626 -0.00017 0.00000 -0.00018 0.00003 1.93629 A2 1.90663 -0.00017 0.00000 -0.00192 -0.00165 1.90499 A3 1.96695 0.00028 0.00000 0.00321 0.00239 1.96934 A4 1.84127 0.00011 0.00000 -0.00168 -0.00181 1.83946 A5 1.92648 0.00003 0.00000 -0.00228 -0.00200 1.92448 A6 1.88101 -0.00008 0.00000 0.00260 0.00283 1.88384 A7 1.93876 0.00001 0.00000 -0.00204 -0.00183 1.93694 A8 1.90604 -0.00006 0.00000 -0.00081 -0.00054 1.90550 A9 1.96756 -0.00016 0.00000 0.00215 0.00134 1.96890 A10 1.83396 0.00002 0.00000 0.00362 0.00349 1.83745 A11 1.92059 0.00007 0.00000 0.00069 0.00095 1.92154 A12 1.89147 0.00014 0.00000 -0.00359 -0.00334 1.88812 A13 2.10062 -0.00013 0.00000 -0.00306 -0.00299 2.09763 A14 2.09189 -0.00011 0.00000 -0.00167 -0.00159 2.09030 A15 2.06287 0.00026 0.00000 0.00537 0.00522 2.06809 A16 2.09121 0.00000 0.00000 0.01132 0.01082 2.10203 A17 2.02398 0.00011 0.00000 0.00068 0.00074 2.02472 A18 1.66387 0.00001 0.00000 -0.01398 -0.01399 1.64988 A19 2.07614 -0.00005 0.00000 0.00095 0.00091 2.07706 A20 1.72181 -0.00005 0.00000 -0.01924 -0.01915 1.70266 A21 1.72785 -0.00008 0.00000 0.00499 0.00508 1.73293 A22 2.08961 0.00008 0.00000 0.00058 0.00063 2.09024 A23 2.07396 -0.00020 0.00000 -0.00398 -0.00410 2.06986 A24 2.09336 0.00011 0.00000 0.00236 0.00241 2.09577 A25 2.11826 -0.00008 0.00000 -0.00826 -0.00871 2.10956 A26 2.02304 0.00008 0.00000 0.00000 0.00005 2.02310 A27 1.61906 0.00009 0.00000 0.01853 0.01846 1.63752 A28 2.07866 -0.00001 0.00000 -0.00174 -0.00176 2.07690 A29 1.68377 -0.00022 0.00000 0.01098 0.01109 1.69486 A30 1.74285 0.00017 0.00000 -0.00339 -0.00332 1.73953 A31 1.92784 -0.00011 0.00000 0.00160 0.00158 1.92943 A32 1.91990 -0.00022 0.00000 -0.00780 -0.00758 1.91232 A33 1.90580 0.00020 0.00000 0.00630 0.00649 1.91229 A34 1.91555 0.00043 0.00000 0.00249 0.00267 1.91822 A35 1.91701 -0.00007 0.00000 0.00052 0.00072 1.91773 A36 1.87702 -0.00023 0.00000 -0.00322 -0.00403 1.87300 A37 1.84784 0.00012 0.00000 0.01820 0.01780 1.86564 A38 1.51400 0.00004 0.00000 0.02532 0.02555 1.53955 A39 1.80374 0.00008 0.00000 -0.01313 -0.01267 1.79107 A40 2.23133 0.00003 0.00000 -0.00773 -0.00818 2.22315 A41 1.90891 -0.00033 0.00000 -0.00719 -0.00745 1.90146 A42 2.03422 0.00019 0.00000 -0.00157 -0.00157 2.03265 A43 1.88673 -0.00011 0.00000 -0.01552 -0.01578 1.87095 A44 1.57421 -0.00003 0.00000 -0.02370 -0.02346 1.55075 A45 1.78609 -0.00041 0.00000 -0.00524 -0.00487 1.78122 A46 2.20788 0.00001 0.00000 0.01190 0.01149 2.21937 A47 1.89860 0.00029 0.00000 0.00414 0.00351 1.90211 A48 2.02021 -0.00002 0.00000 0.01116 0.01097 2.03118 A49 1.85723 0.00003 0.00000 -0.00753 -0.00890 1.84832 A50 1.85266 0.00020 0.00000 -0.00298 -0.00378 1.84888 D1 -0.11563 -0.00001 0.00000 0.07822 0.07823 -0.03740 D2 1.89916 -0.00002 0.00000 0.08097 0.08110 1.98026 D3 -2.28052 0.00001 0.00000 0.07727 0.07737 -2.20315 D4 -2.13822 0.00006 0.00000 0.08151 0.08138 -2.05684 D5 -0.12343 0.00005 0.00000 0.08426 0.08426 -0.03917 D6 1.98007 0.00008 0.00000 0.08056 0.08053 2.06060 D7 2.05464 0.00010 0.00000 0.07749 0.07740 2.13205 D8 -2.21375 0.00009 0.00000 0.08024 0.08028 -2.13347 D9 -0.11025 0.00012 0.00000 0.07653 0.07655 -0.03369 D10 0.63919 -0.00013 0.00000 -0.06277 -0.06280 0.57639 D11 -2.95407 -0.00001 0.00000 -0.03274 -0.03266 -2.98672 D12 -1.16127 -0.00007 0.00000 -0.03423 -0.03404 -1.19530 D13 2.81483 -0.00013 0.00000 -0.06237 -0.06253 2.75230 D14 -0.77843 -0.00001 0.00000 -0.03234 -0.03238 -0.81081 D15 1.01437 -0.00008 0.00000 -0.03383 -0.03376 0.98061 D16 -1.46587 -0.00003 0.00000 -0.06412 -0.06416 -1.53003 D17 1.22406 0.00009 0.00000 -0.03409 -0.03401 1.19005 D18 3.01686 0.00002 0.00000 -0.03558 -0.03539 2.98147 D19 -0.46498 0.00003 0.00000 -0.05963 -0.05961 -0.52459 D20 3.05465 0.00006 0.00000 -0.03069 -0.03076 3.02390 D21 1.26816 -0.00019 0.00000 -0.03630 -0.03646 1.23170 D22 -2.63985 0.00009 0.00000 -0.05906 -0.05892 -2.69878 D23 0.87978 0.00012 0.00000 -0.03012 -0.03007 0.84971 D24 -0.90671 -0.00013 0.00000 -0.03573 -0.03578 -0.94249 D25 1.64686 -0.00005 0.00000 -0.06175 -0.06173 1.58512 D26 -1.11669 -0.00002 0.00000 -0.03281 -0.03288 -1.14958 D27 -2.90318 -0.00027 0.00000 -0.03842 -0.03859 -2.94177 D28 2.78706 0.00010 0.00000 0.01742 0.01757 2.80463 D29 0.11051 -0.00007 0.00000 -0.01355 -0.01353 0.09698 D30 -1.72849 0.00008 0.00000 -0.00791 -0.00807 -1.73656 D31 -0.60596 0.00016 0.00000 0.02003 0.02019 -0.58577 D32 3.00068 -0.00001 0.00000 -0.01094 -0.01091 2.98976 D33 1.16168 0.00014 0.00000 -0.00530 -0.00545 1.15622 D34 -0.01303 0.00005 0.00000 0.00861 0.00860 -0.00443 D35 2.88432 0.00006 0.00000 0.00417 0.00417 2.88850 D36 -2.90450 0.00000 0.00000 0.00622 0.00622 -2.89828 D37 -0.00714 0.00000 0.00000 0.00178 0.00179 -0.00535 D38 1.16856 -0.00016 0.00000 -0.03046 -0.03025 1.13831 D39 -1.07986 -0.00013 0.00000 -0.02922 -0.02935 -1.10921 D40 -3.11234 -0.00005 0.00000 -0.03429 -0.03457 3.13627 D41 -0.94833 -0.00015 0.00000 -0.03497 -0.03470 -0.98303 D42 3.08643 -0.00012 0.00000 -0.03373 -0.03380 3.05264 D43 1.05395 -0.00004 0.00000 -0.03881 -0.03902 1.01493 D44 -3.06583 -0.00005 0.00000 -0.03199 -0.03174 -3.09758 D45 0.96893 -0.00002 0.00000 -0.03075 -0.03084 0.93809 D46 -1.06356 0.00005 0.00000 -0.03583 -0.03606 -1.09961 D47 0.55886 -0.00005 0.00000 0.01740 0.01725 0.57611 D48 -2.97248 -0.00006 0.00000 -0.01214 -0.01215 -2.98463 D49 -1.13831 0.00000 0.00000 -0.00992 -0.00980 -1.14811 D50 -2.82751 -0.00005 0.00000 0.01269 0.01255 -2.81496 D51 -0.07565 -0.00006 0.00000 -0.01684 -0.01685 -0.09251 D52 1.75851 0.00000 0.00000 -0.01463 -0.01450 1.74401 D53 -1.08844 0.00000 0.00000 -0.02705 -0.02727 -1.11571 D54 1.15457 0.00006 0.00000 -0.02432 -0.02403 1.13055 D55 -3.09477 0.00027 0.00000 -0.02066 -0.02046 -3.11523 D56 1.04091 -0.00010 0.00000 -0.03099 -0.03130 1.00961 D57 -2.99926 -0.00004 0.00000 -0.02826 -0.02806 -3.02732 D58 -0.96542 0.00018 0.00000 -0.02460 -0.02449 -0.98992 D59 -3.12875 -0.00013 0.00000 -0.03063 -0.03092 3.12352 D60 -0.88573 -0.00007 0.00000 -0.02790 -0.02768 -0.91341 D61 1.14811 0.00015 0.00000 -0.02424 -0.02411 1.12400 D62 2.28055 0.00029 0.00000 0.08363 0.08353 2.36408 D63 -1.87805 0.00029 0.00000 0.08219 0.08232 -1.79573 D64 0.20677 0.00031 0.00000 0.08232 0.08231 0.28908 D65 -2.31761 0.00022 0.00000 -0.05097 -0.05082 -2.36843 D66 1.84908 0.00028 0.00000 -0.05727 -0.05738 1.79170 D67 -0.23480 -0.00006 0.00000 -0.05865 -0.05862 -0.29341 D68 -0.05359 0.00000 0.00000 0.03802 0.03806 -0.01553 D69 1.76613 -0.00012 0.00000 -0.00087 -0.00107 1.76506 D70 -1.98043 0.00038 0.00000 0.04964 0.04964 -1.93079 D71 -1.77111 -0.00017 0.00000 -0.00757 -0.00730 -1.77842 D72 0.04861 -0.00029 0.00000 -0.04647 -0.04644 0.00218 D73 2.58523 0.00021 0.00000 0.00404 0.00428 2.58951 D74 1.87945 0.00001 0.00000 0.02862 0.02877 1.90822 D75 -2.58401 -0.00011 0.00000 -0.01027 -0.01036 -2.59437 D76 -0.04739 0.00040 0.00000 0.04024 0.04035 -0.00703 D77 2.13658 -0.00008 0.00000 0.02343 0.02321 2.15979 D78 0.17448 -0.00013 0.00000 0.01196 0.01203 0.18652 D79 -2.52245 0.00006 0.00000 0.04536 0.04560 -2.47684 D80 -2.09414 -0.00019 0.00000 -0.05650 -0.05608 -2.15022 D81 -0.10055 -0.00039 0.00000 -0.07483 -0.07477 -0.17532 D82 2.50868 0.00005 0.00000 -0.02978 -0.02965 2.47903 Item Value Threshold Converged? Maximum Force 0.001086 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.144182 0.001800 NO RMS Displacement 0.034276 0.001200 NO Predicted change in Energy=-1.679076D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.119411 0.782684 -0.598353 2 6 0 2.111883 -0.774624 -0.616333 3 1 0 1.970079 1.187588 -1.608159 4 1 0 3.112562 1.134716 -0.286882 5 1 0 1.920911 -1.155327 -1.628918 6 1 0 3.112582 -1.143448 -0.352315 7 6 0 0.777135 0.703005 1.528033 8 1 0 0.303266 1.239135 2.346427 9 6 0 1.097589 1.364499 0.356612 10 1 0 0.952697 2.442334 0.302275 11 6 0 0.790469 -0.708301 1.529584 12 1 0 0.330408 -1.251403 2.351270 13 6 0 1.116789 -1.368326 0.359159 14 1 0 0.986861 -2.448315 0.308298 15 6 0 -2.577876 0.009278 0.174870 16 6 0 -0.719598 -0.698855 -0.867749 17 6 0 -0.713027 0.684544 -0.878910 18 1 0 -2.868239 0.021654 1.229201 19 1 0 -0.392828 -1.363193 -1.655800 20 1 0 -0.380762 1.329777 -1.680666 21 1 0 -3.472043 0.003586 -0.473439 22 8 0 -1.779415 1.148959 -0.112241 23 8 0 -1.784434 -1.139526 -0.086576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557430 0.000000 3 H 1.098160 2.203203 0.000000 4 H 1.098768 2.180705 1.747523 0.000000 5 H 2.203940 1.098514 2.343523 2.909534 0.000000 6 H 2.181033 1.098697 2.883780 2.279104 1.746406 7 C 2.515863 2.926302 3.390226 2.989064 3.837702 8 H 3.489765 4.013013 4.291814 3.851930 4.914630 9 C 1.514789 2.559543 2.157049 2.127675 3.312055 10 H 2.219638 3.540675 2.501841 2.592680 4.196441 11 C 2.918431 2.521011 3.851143 3.476834 3.384357 12 H 4.004786 3.493943 4.930950 4.515948 4.287286 13 C 2.559087 1.514689 3.336337 3.265838 2.155095 14 H 3.541756 2.218526 4.226028 4.208438 2.509397 15 C 4.822918 4.820202 5.025087 5.819013 4.984882 16 C 3.213643 2.843631 3.367676 4.287755 2.785684 17 C 2.847990 3.190335 2.825582 3.897215 3.299283 18 H 5.366169 5.370444 5.728816 6.269560 5.700008 19 H 3.469051 2.774974 3.477367 4.516773 2.323213 20 H 2.778772 3.431412 2.356253 3.766165 3.387643 21 H 5.646853 5.639704 5.683849 6.683658 5.635794 22 O 3.946049 4.369952 4.037074 4.895114 4.615459 23 O 4.381416 3.949061 4.671942 5.403042 4.013558 6 7 8 9 10 6 H 0.000000 7 C 3.521279 0.000000 8 H 4.566417 1.087086 0.000000 9 C 3.294324 1.382928 2.146166 0.000000 10 H 4.236913 2.135081 2.459270 1.088888 0.000000 11 C 3.020448 1.411370 2.167280 2.401392 3.385130 12 H 3.880917 2.167256 2.490691 3.377894 4.269581 13 C 2.130717 2.402508 3.377855 2.732893 3.814616 14 H 2.580267 3.385639 4.268320 3.814727 4.890772 15 C 5.829924 3.683532 3.811717 3.921568 4.289632 16 C 3.892164 3.153600 3.890113 3.009760 3.746010 17 C 4.272486 2.830953 3.426838 2.295034 2.694376 18 H 6.295147 3.720523 3.576156 4.276965 4.617189 19 H 3.746365 3.971747 4.824362 3.702896 4.486260 20 H 4.481608 3.468330 4.085779 2.517385 2.635896 21 H 6.684882 4.748747 4.871467 4.839691 5.111512 22 O 5.407809 3.070069 3.223467 2.922915 3.051078 23 O 4.904222 3.544506 3.991995 3.843515 4.524690 11 12 13 14 15 11 C 0.000000 12 H 1.087098 0.000000 13 C 1.382756 2.144893 0.000000 14 H 2.134891 2.457084 1.088964 0.000000 15 C 3.700800 3.845017 3.947443 4.331849 0.000000 16 C 2.833302 3.430729 2.307772 2.712139 2.245374 17 C 3.162493 3.907775 3.015844 3.756845 2.245907 18 H 3.742887 3.620919 4.309230 4.670183 1.093653 19 H 3.460599 4.073349 2.517743 2.634143 3.163774 20 H 3.978850 4.839913 3.699095 4.483341 3.164497 21 H 4.763181 4.900267 4.861352 5.148277 1.104478 22 O 3.570617 4.035093 3.866127 4.557358 1.420861 23 O 3.070514 3.229267 2.944167 3.090134 1.420443 16 17 18 19 20 16 C 0.000000 17 C 1.383459 0.000000 18 H 3.087554 3.086826 0.000000 19 H 1.081272 2.213439 4.045824 0.000000 20 H 2.211558 1.081452 4.045498 2.693111 0.000000 21 H 2.867901 2.870589 1.806624 3.570382 3.573821 22 O 2.260181 1.393071 2.062964 3.258237 2.109237 23 O 1.392227 2.258968 2.062582 2.109279 3.257127 21 22 23 21 H 0.000000 22 O 2.075412 0.000000 23 O 2.074704 2.288635 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.084741 0.794202 -0.690767 2 6 0 2.080760 -0.762887 -0.723118 3 1 0 1.905031 1.208043 -1.691963 4 1 0 3.085612 1.146186 -0.405015 5 1 0 1.861398 -1.134711 -1.733247 6 1 0 3.089677 -1.131262 -0.491775 7 6 0 0.805123 0.690894 1.472905 8 1 0 0.353871 1.218025 2.309721 9 6 0 1.089625 1.364167 0.298915 10 1 0 0.940399 2.442040 0.258920 11 6 0 0.822182 -0.720321 1.460838 12 1 0 0.387646 -1.272362 2.290424 13 6 0 1.116027 -1.368496 0.275285 14 1 0 0.987495 -2.448336 0.218100 15 6 0 -2.586021 0.000105 0.211414 16 6 0 -0.757027 -0.692947 -0.891384 17 6 0 -0.754396 0.690509 -0.889762 18 1 0 -2.845611 0.001843 1.273811 19 1 0 -0.451593 -1.348987 -1.694796 20 1 0 -0.447288 1.344121 -1.694756 21 1 0 -3.498657 -0.002139 -0.410649 22 8 0 -1.799231 1.144702 -0.088093 23 8 0 -1.797525 -1.143928 -0.083748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9527828 0.9988650 0.9273776 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1013177642 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq2_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.014963 0.000829 0.004705 Ang= 1.80 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490577303 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028363 0.000061739 0.000060697 2 6 -0.000070677 -0.000091090 0.000003124 3 1 -0.000053584 0.000005146 0.000011378 4 1 -0.000010680 0.000050554 -0.000077205 5 1 0.000055628 -0.000030996 0.000016947 6 1 -0.000017061 -0.000020730 0.000040604 7 6 -0.000037549 0.000049954 0.000041025 8 1 0.000002769 0.000000482 -0.000006615 9 6 0.000055694 -0.000005806 -0.000004242 10 1 0.000035805 0.000004035 -0.000002534 11 6 0.000071110 -0.000109484 -0.000094760 12 1 -0.000016198 -0.000002649 -0.000005204 13 6 -0.000037952 0.000090690 0.000062995 14 1 -0.000016406 0.000009741 -0.000005441 15 6 0.000017809 0.000263898 -0.000088683 16 6 -0.000148287 0.000136760 -0.000006289 17 6 0.000087064 -0.000116861 -0.000066699 18 1 0.000007778 -0.000030029 0.000010444 19 1 -0.000010351 0.000047118 -0.000034643 20 1 -0.000011189 -0.000008737 -0.000016839 21 1 0.000022089 0.000047523 -0.000014564 22 8 -0.000178945 -0.000154997 0.000102833 23 8 0.000224770 -0.000196259 0.000073672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263898 RMS 0.000076498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202631 RMS 0.000033863 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00054 0.00091 0.00329 0.00492 Eigenvalues --- 0.01345 0.01444 0.01499 0.01602 0.02304 Eigenvalues --- 0.02385 0.02529 0.02836 0.03216 0.03536 Eigenvalues --- 0.03621 0.04080 0.04362 0.04647 0.05188 Eigenvalues --- 0.05189 0.05476 0.07192 0.07201 0.07504 Eigenvalues --- 0.07545 0.07942 0.08524 0.09185 0.09491 Eigenvalues --- 0.09542 0.10092 0.10657 0.10970 0.11803 Eigenvalues --- 0.11868 0.12646 0.14568 0.18599 0.18981 Eigenvalues --- 0.23140 0.25515 0.25780 0.25891 0.28659 Eigenvalues --- 0.29253 0.29885 0.30411 0.31512 0.31910 Eigenvalues --- 0.31964 0.32738 0.33959 0.35268 0.35272 Eigenvalues --- 0.35974 0.36064 0.37247 0.38793 0.39079 Eigenvalues --- 0.41561 0.41588 0.43840 Eigenvectors required to have negative eigenvalues: R12 R16 D73 D75 D82 1 0.56280 0.56034 0.17537 -0.17517 0.15381 D79 R21 D31 D47 D10 1 -0.15288 -0.12380 0.11780 -0.11754 -0.11282 RFO step: Lambda0=4.525421250D-08 Lambda=-2.17218358D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01475892 RMS(Int)= 0.00012873 Iteration 2 RMS(Cart)= 0.00016549 RMS(Int)= 0.00003436 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94312 0.00009 0.00000 0.00055 0.00055 2.94366 R2 2.07522 0.00000 0.00000 0.00033 0.00033 2.07555 R3 2.07637 -0.00001 0.00000 -0.00012 -0.00012 2.07625 R4 2.86254 -0.00005 0.00000 -0.00033 -0.00033 2.86221 R5 2.07589 -0.00002 0.00000 -0.00042 -0.00042 2.07547 R6 2.07624 0.00000 0.00000 0.00008 0.00008 2.07631 R7 2.86235 -0.00007 0.00000 -0.00026 -0.00026 2.86208 R8 2.05430 -0.00001 0.00000 -0.00004 -0.00004 2.05426 R9 2.61336 0.00003 0.00000 -0.00026 -0.00026 2.61310 R10 2.66710 0.00006 0.00000 0.00020 0.00022 2.66732 R11 2.05770 0.00000 0.00000 0.00008 0.00008 2.05778 R12 4.33699 0.00003 0.00000 0.01017 0.01017 4.34715 R13 2.05432 0.00000 0.00000 -0.00005 -0.00005 2.05427 R14 2.61303 -0.00011 0.00000 -0.00011 -0.00010 2.61293 R15 2.05784 -0.00001 0.00000 -0.00009 -0.00009 2.05775 R16 4.36106 -0.00001 0.00000 -0.01259 -0.01260 4.34846 R17 2.06671 0.00001 0.00000 -0.00031 -0.00031 2.06640 R18 2.08716 -0.00001 0.00000 0.00022 0.00022 2.08738 R19 2.68504 -0.00020 0.00000 -0.00192 -0.00191 2.68313 R20 2.68425 0.00014 0.00000 0.00102 0.00104 2.68529 R21 2.61436 -0.00011 0.00000 -0.00021 -0.00024 2.61412 R22 2.04331 -0.00001 0.00000 0.00030 0.00030 2.04361 R23 2.63093 -0.00008 0.00000 0.00107 0.00107 2.63199 R24 2.04365 0.00000 0.00000 -0.00006 -0.00006 2.04359 R25 2.63252 0.00007 0.00000 0.00002 0.00001 2.63253 A1 1.93629 0.00002 0.00000 0.00030 0.00035 1.93664 A2 1.90499 0.00003 0.00000 0.00085 0.00091 1.90590 A3 1.96934 -0.00003 0.00000 -0.00002 -0.00021 1.96913 A4 1.83946 -0.00002 0.00000 -0.00135 -0.00138 1.83809 A5 1.92448 -0.00001 0.00000 -0.00209 -0.00203 1.92245 A6 1.88384 0.00000 0.00000 0.00233 0.00238 1.88622 A7 1.93694 0.00001 0.00000 -0.00023 -0.00018 1.93676 A8 1.90550 0.00002 0.00000 0.00013 0.00019 1.90569 A9 1.96890 0.00001 0.00000 0.00046 0.00027 1.96917 A10 1.83745 -0.00001 0.00000 0.00079 0.00076 1.83821 A11 1.92154 -0.00001 0.00000 0.00124 0.00130 1.92284 A12 1.88812 -0.00002 0.00000 -0.00243 -0.00238 1.88575 A13 2.09763 0.00001 0.00000 -0.00100 -0.00098 2.09665 A14 2.09030 0.00001 0.00000 -0.00003 -0.00001 2.09029 A15 2.06809 -0.00002 0.00000 0.00083 0.00079 2.06888 A16 2.10203 0.00001 0.00000 0.00435 0.00428 2.10631 A17 2.02472 -0.00002 0.00000 -0.00124 -0.00120 2.02352 A18 1.64988 0.00000 0.00000 -0.00606 -0.00608 1.64379 A19 2.07706 0.00000 0.00000 -0.00007 -0.00006 2.07699 A20 1.70266 -0.00002 0.00000 -0.00431 -0.00428 1.69838 A21 1.73293 0.00001 0.00000 0.00329 0.00331 1.73623 A22 2.09024 0.00000 0.00000 -0.00010 -0.00009 2.09016 A23 2.06986 0.00001 0.00000 -0.00089 -0.00093 2.06893 A24 2.09577 -0.00001 0.00000 0.00093 0.00095 2.09672 A25 2.10956 0.00002 0.00000 -0.00359 -0.00366 2.10589 A26 2.02310 -0.00002 0.00000 0.00058 0.00062 2.02372 A27 1.63752 0.00000 0.00000 0.00704 0.00702 1.64454 A28 2.07690 0.00000 0.00000 0.00007 0.00007 2.07697 A29 1.69486 0.00000 0.00000 0.00329 0.00331 1.69817 A30 1.73953 0.00000 0.00000 -0.00324 -0.00323 1.73629 A31 1.92943 0.00002 0.00000 0.00093 0.00093 1.93036 A32 1.91232 0.00000 0.00000 0.00030 0.00031 1.91263 A33 1.91229 -0.00004 0.00000 -0.00078 -0.00078 1.91152 A34 1.91822 -0.00004 0.00000 -0.00024 -0.00023 1.91799 A35 1.91773 0.00003 0.00000 0.00039 0.00041 1.91814 A36 1.87300 0.00003 0.00000 -0.00066 -0.00070 1.87229 A37 1.86564 0.00001 0.00000 0.00269 0.00263 1.86827 A38 1.53955 0.00003 0.00000 0.00721 0.00724 1.54679 A39 1.79107 -0.00008 0.00000 -0.00747 -0.00742 1.78364 A40 2.22315 -0.00004 0.00000 -0.00286 -0.00289 2.22027 A41 1.90146 0.00006 0.00000 0.00032 0.00031 1.90177 A42 2.03265 -0.00001 0.00000 0.00061 0.00063 2.03328 A43 1.87095 0.00001 0.00000 -0.00230 -0.00237 1.86858 A44 1.55075 0.00001 0.00000 -0.00463 -0.00460 1.54615 A45 1.78122 -0.00001 0.00000 0.00355 0.00360 1.78482 A46 2.21937 -0.00001 0.00000 0.00156 0.00155 2.22092 A47 1.90211 -0.00001 0.00000 -0.00106 -0.00107 1.90104 A48 2.03118 0.00002 0.00000 0.00180 0.00182 2.03300 A49 1.84832 0.00000 0.00000 -0.00164 -0.00174 1.84659 A50 1.84888 -0.00008 0.00000 -0.00309 -0.00315 1.84573 D1 -0.03740 0.00003 0.00000 0.04016 0.04016 0.00275 D2 1.98026 0.00004 0.00000 0.04105 0.04108 2.02135 D3 -2.20315 0.00003 0.00000 0.03836 0.03838 -2.16476 D4 -2.05684 0.00002 0.00000 0.04112 0.04109 -2.01575 D5 -0.03917 0.00003 0.00000 0.04201 0.04201 0.00284 D6 2.06060 0.00002 0.00000 0.03932 0.03931 2.09992 D7 2.13205 0.00001 0.00000 0.03761 0.03759 2.16963 D8 -2.13347 0.00002 0.00000 0.03851 0.03852 -2.09496 D9 -0.03369 0.00001 0.00000 0.03582 0.03581 0.00212 D10 0.57639 -0.00001 0.00000 -0.02746 -0.02747 0.54892 D11 -2.98672 0.00000 0.00000 -0.01988 -0.01986 -3.00659 D12 -1.19530 0.00001 0.00000 -0.01953 -0.01950 -1.21480 D13 2.75230 -0.00002 0.00000 -0.02869 -0.02872 2.72358 D14 -0.81081 -0.00001 0.00000 -0.02110 -0.02112 -0.83192 D15 0.98061 0.00000 0.00000 -0.02076 -0.02075 0.95986 D16 -1.53003 -0.00004 0.00000 -0.03010 -0.03010 -1.56013 D17 1.19005 -0.00003 0.00000 -0.02252 -0.02250 1.16754 D18 2.98147 -0.00002 0.00000 -0.02217 -0.02214 2.95933 D19 -0.52459 -0.00002 0.00000 -0.02754 -0.02754 -0.55213 D20 3.02390 -0.00002 0.00000 -0.01987 -0.01989 3.00401 D21 1.23170 -0.00001 0.00000 -0.01994 -0.01997 1.21174 D22 -2.69878 -0.00003 0.00000 -0.02851 -0.02849 -2.72727 D23 0.84971 -0.00003 0.00000 -0.02085 -0.02084 0.82887 D24 -0.94249 -0.00002 0.00000 -0.02091 -0.02092 -0.96340 D25 1.58512 0.00000 0.00000 -0.02876 -0.02876 1.55636 D26 -1.14958 0.00000 0.00000 -0.02109 -0.02111 -1.17069 D27 -2.94177 0.00001 0.00000 -0.02116 -0.02119 -2.96296 D28 2.80463 0.00000 0.00000 0.00582 0.00585 2.81048 D29 0.09698 0.00000 0.00000 -0.00176 -0.00176 0.09523 D30 -1.73656 0.00000 0.00000 -0.00300 -0.00302 -1.73958 D31 -0.58577 0.00000 0.00000 0.00495 0.00499 -0.58078 D32 2.98976 -0.00001 0.00000 -0.00263 -0.00262 2.98714 D33 1.15622 -0.00001 0.00000 -0.00386 -0.00389 1.15234 D34 -0.00443 0.00000 0.00000 0.00497 0.00497 0.00054 D35 2.88850 -0.00001 0.00000 0.00481 0.00481 2.89331 D36 -2.89828 0.00001 0.00000 0.00598 0.00598 -2.89231 D37 -0.00535 0.00000 0.00000 0.00581 0.00581 0.00046 D38 1.13831 0.00001 0.00000 -0.01144 -0.01147 1.12684 D39 -1.10921 0.00001 0.00000 -0.01084 -0.01087 -1.12008 D40 3.13627 -0.00001 0.00000 -0.01193 -0.01198 3.12430 D41 -0.98303 -0.00001 0.00000 -0.01391 -0.01390 -0.99693 D42 3.05264 0.00000 0.00000 -0.01330 -0.01330 3.03934 D43 1.01493 -0.00002 0.00000 -0.01440 -0.01441 1.00053 D44 -3.09758 -0.00001 0.00000 -0.01351 -0.01351 -3.11108 D45 0.93809 -0.00001 0.00000 -0.01290 -0.01291 0.92518 D46 -1.09961 -0.00002 0.00000 -0.01399 -0.01401 -1.11363 D47 0.57611 0.00001 0.00000 0.00515 0.00512 0.58123 D48 -2.98463 0.00000 0.00000 -0.00266 -0.00267 -2.98730 D49 -1.14811 0.00000 0.00000 -0.00446 -0.00444 -1.15255 D50 -2.81496 0.00000 0.00000 0.00483 0.00480 -2.81015 D51 -0.09251 -0.00001 0.00000 -0.00298 -0.00299 -0.09550 D52 1.74401 -0.00001 0.00000 -0.00478 -0.00476 1.73925 D53 -1.11571 -0.00001 0.00000 -0.01145 -0.01142 -1.12713 D54 1.13055 -0.00004 0.00000 -0.01132 -0.01128 1.11927 D55 -3.11523 -0.00005 0.00000 -0.00958 -0.00954 -3.12477 D56 1.00961 0.00001 0.00000 -0.01328 -0.01328 0.99632 D57 -3.02732 -0.00002 0.00000 -0.01315 -0.01314 -3.04047 D58 -0.98992 -0.00002 0.00000 -0.01141 -0.01140 -1.00131 D59 3.12352 0.00001 0.00000 -0.01311 -0.01311 3.11040 D60 -0.91341 -0.00002 0.00000 -0.01298 -0.01297 -0.92638 D61 1.12400 -0.00003 0.00000 -0.01124 -0.01123 1.11277 D62 2.36408 -0.00001 0.00000 0.01836 0.01836 2.38243 D63 -1.79573 -0.00002 0.00000 0.01956 0.01957 -1.77616 D64 0.28908 0.00002 0.00000 0.01951 0.01952 0.30860 D65 -2.36843 -0.00003 0.00000 -0.01511 -0.01510 -2.38353 D66 1.79170 -0.00005 0.00000 -0.01602 -0.01602 1.77568 D67 -0.29341 -0.00003 0.00000 -0.01556 -0.01556 -0.30898 D68 -0.01553 0.00001 0.00000 0.01590 0.01590 0.00037 D69 1.76506 0.00003 0.00000 0.00849 0.00846 1.77353 D70 -1.93079 0.00003 0.00000 0.01338 0.01336 -1.91742 D71 -1.77842 -0.00002 0.00000 0.00530 0.00533 -1.77309 D72 0.00218 0.00000 0.00000 -0.00211 -0.00211 0.00007 D73 2.58951 0.00000 0.00000 0.00279 0.00279 2.59231 D74 1.90822 -0.00005 0.00000 0.00874 0.00876 1.91699 D75 -2.59437 -0.00002 0.00000 0.00134 0.00133 -2.59304 D76 -0.00703 -0.00003 0.00000 0.00623 0.00623 -0.00081 D77 2.15979 0.00002 0.00000 0.00536 0.00531 2.16510 D78 0.18652 0.00002 0.00000 0.00570 0.00569 0.19221 D79 -2.47684 0.00001 0.00000 0.00994 0.00994 -2.46690 D80 -2.15022 0.00000 0.00000 -0.01448 -0.01442 -2.16464 D81 -0.17532 0.00000 0.00000 -0.01581 -0.01581 -0.19114 D82 2.47903 -0.00001 0.00000 -0.01147 -0.01147 2.46755 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.070708 0.001800 NO RMS Displacement 0.014759 0.001200 NO Predicted change in Energy=-1.117853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.115025 0.778855 -0.608815 2 6 0 2.116095 -0.778864 -0.608040 3 1 0 1.941474 1.171149 -1.619914 4 1 0 3.112544 1.141007 -0.324299 5 1 0 1.945881 -1.172504 -1.619138 6 1 0 3.113402 -1.139154 -0.320301 7 6 0 0.786489 0.705128 1.529692 8 1 0 0.320366 1.244572 2.350326 9 6 0 1.108368 1.366142 0.358552 10 1 0 0.971111 2.445130 0.306439 11 6 0 0.786168 -0.706358 1.529127 12 1 0 0.319315 -1.246122 2.349145 13 6 0 1.108257 -1.366599 0.357717 14 1 0 0.970650 -2.445490 0.304808 15 6 0 -2.579608 0.000127 0.172431 16 6 0 -0.716956 -0.690981 -0.869975 17 6 0 -0.716764 0.692349 -0.868965 18 1 0 -2.883789 -0.001044 1.222762 19 1 0 -0.389910 -1.344456 -1.667158 20 1 0 -0.389758 1.347453 -1.664817 21 1 0 -3.464635 0.000442 -0.488516 22 8 0 -1.780050 1.143667 -0.090254 23 8 0 -1.779257 -1.144008 -0.091418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557720 0.000000 3 H 1.098333 2.203845 0.000000 4 H 1.098702 2.181587 1.746692 0.000000 5 H 2.203897 1.098291 2.343657 2.896556 0.000000 6 H 2.181457 1.098737 2.898260 2.280164 1.746767 7 C 2.518662 2.922324 3.386913 3.006294 3.845103 8 H 3.492021 4.008848 4.289078 3.867894 4.923535 9 C 1.514617 2.559466 2.155555 2.129247 3.325268 10 H 2.218716 3.541383 2.505088 2.585402 4.212516 11 C 2.922759 2.518223 3.843986 3.501424 3.387299 12 H 4.009318 3.491660 4.922197 4.543986 4.289336 13 C 2.559442 1.514549 3.323469 3.281828 2.155746 14 H 3.541286 2.218779 4.210360 4.224505 2.504623 15 C 4.822483 4.823441 5.002397 5.826571 5.006479 16 C 3.201365 2.846491 3.331244 4.280071 2.807812 17 C 2.845030 3.202755 2.803463 3.893784 3.336182 18 H 5.380619 5.381048 5.721714 6.297117 5.724895 19 H 3.450107 2.778792 3.430139 4.499775 2.342604 20 H 2.777117 3.452144 2.338320 3.755759 3.436200 21 H 5.634980 5.636147 5.645939 6.677360 5.650467 22 O 3.946341 4.375406 4.023724 4.898189 4.645933 23 O 4.373847 3.946390 4.641131 5.404187 4.026337 6 7 8 9 10 6 H 0.000000 7 C 3.498339 0.000000 8 H 4.540424 1.087065 0.000000 9 C 3.279864 1.382792 2.145434 0.000000 10 H 4.222476 2.134957 2.458106 1.088931 0.000000 11 C 3.003950 1.411486 2.167364 2.401940 3.385417 12 H 3.865786 2.167286 2.490694 3.377719 4.268820 13 C 2.128860 2.401897 3.377791 2.732741 3.814540 14 H 2.586244 3.385357 4.268907 3.814497 4.890620 15 C 5.826758 3.697267 3.834282 3.937233 4.313189 16 C 3.895464 3.157192 3.897786 3.012115 3.750828 17 C 4.280842 2.830811 3.427014 2.300414 2.702358 18 H 6.296240 3.750176 3.617951 4.307363 4.656573 19 H 3.758905 3.975494 4.831949 3.700767 4.484242 20 H 4.501451 3.464249 4.078754 2.517688 2.634903 21 H 6.678139 4.758340 4.892148 4.847166 5.126821 22 O 5.404634 3.066539 3.221546 2.931532 3.069211 23 O 4.898012 3.553920 4.009469 3.852493 4.539243 11 12 13 14 15 11 C 0.000000 12 H 1.087072 0.000000 13 C 1.382700 2.145397 0.000000 14 H 2.134846 2.458054 1.088917 0.000000 15 C 3.697052 3.833402 3.937337 4.313108 0.000000 16 C 2.831132 3.427064 2.301107 2.703041 2.243593 17 C 3.156903 3.897097 3.012428 3.751153 2.243627 18 H 3.749655 3.616467 4.306910 4.655605 1.093491 19 H 3.465049 4.079627 2.518951 2.636674 3.160185 20 H 3.975201 4.831284 3.701455 4.485147 3.160096 21 H 4.758128 4.891270 4.847294 5.126763 1.104592 22 O 3.553936 4.008627 3.852848 4.539215 1.419852 23 O 3.065797 3.220369 2.930701 3.068035 1.420994 16 17 18 19 20 16 C 0.000000 17 C 1.383330 0.000000 18 H 3.090425 3.090650 0.000000 19 H 1.081430 2.211904 4.046705 0.000000 20 H 2.212248 1.081422 4.046820 2.691909 0.000000 21 H 2.858901 2.859068 1.807168 3.556948 3.557104 22 O 2.259218 1.393074 2.062187 3.257280 2.110377 23 O 1.392791 2.259575 2.062384 2.110313 3.257863 21 22 23 21 H 0.000000 22 O 2.074465 0.000000 23 O 2.075561 2.287676 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.081992 0.779352 -0.708011 2 6 0 2.083336 -0.778367 -0.707534 3 1 0 1.880044 1.171786 -1.713768 4 1 0 3.087050 1.141622 -0.451564 5 1 0 1.884852 -1.171866 -1.713520 6 1 0 3.088390 -1.138539 -0.447985 7 6 0 0.814061 0.705043 1.466957 8 1 0 0.371085 1.244272 2.300454 9 6 0 1.102809 1.366308 0.287353 10 1 0 0.963967 2.445281 0.239302 11 6 0 0.813954 -0.706443 1.466159 12 1 0 0.370407 -1.246422 2.298873 13 6 0 1.103119 -1.366433 0.286050 14 1 0 0.964255 -2.445338 0.236842 15 6 0 -2.588717 -0.000293 0.204663 16 6 0 -0.755969 -0.690914 -0.889772 17 6 0 -0.755974 0.692416 -0.888530 18 1 0 -2.863275 -0.001692 1.263123 19 1 0 -0.451338 -1.344201 -1.695939 20 1 0 -0.451558 1.347707 -1.693140 21 1 0 -3.491961 -0.000015 -0.431164 22 8 0 -1.797040 1.143425 -0.080181 23 8 0 -1.795908 -1.144250 -0.081761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9540371 0.9991155 0.9274013 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1782631007 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq2_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003877 0.000035 0.001145 Ang= 0.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490585463 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023153 -0.000023507 -0.000043500 2 6 0.000036367 0.000033827 -0.000004972 3 1 0.000007954 -0.000006183 -0.000008138 4 1 0.000008900 -0.000018506 0.000020899 5 1 -0.000015273 0.000012536 -0.000013560 6 1 0.000004064 0.000013943 -0.000004230 7 6 0.000020404 -0.000045020 -0.000005774 8 1 -0.000002800 -0.000003704 0.000000956 9 6 -0.000013142 0.000002287 0.000002869 10 1 -0.000000457 0.000001378 0.000011894 11 6 -0.000035675 0.000073733 0.000046928 12 1 0.000008652 0.000000809 0.000002746 13 6 -0.000002688 -0.000030364 -0.000026777 14 1 -0.000004282 -0.000005014 -0.000001118 15 6 -0.000035098 -0.000371574 0.000110334 16 6 0.000191431 -0.000144760 -0.000069289 17 6 -0.000053294 0.000095843 0.000026754 18 1 -0.000009512 0.000031015 0.000011132 19 1 0.000024896 -0.000041031 0.000027859 20 1 -0.000013632 0.000000719 -0.000002670 21 1 0.000014355 -0.000054656 0.000004584 22 8 0.000156139 0.000235617 -0.000036888 23 8 -0.000264155 0.000242611 -0.000050040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371574 RMS 0.000082312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266556 RMS 0.000034544 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03886 0.00064 0.00206 0.00326 0.00526 Eigenvalues --- 0.01346 0.01445 0.01500 0.01603 0.02305 Eigenvalues --- 0.02400 0.02531 0.02833 0.03214 0.03546 Eigenvalues --- 0.03630 0.04080 0.04363 0.04647 0.05182 Eigenvalues --- 0.05190 0.05475 0.07129 0.07200 0.07504 Eigenvalues --- 0.07525 0.07947 0.08524 0.09180 0.09508 Eigenvalues --- 0.09548 0.10140 0.10658 0.10974 0.11803 Eigenvalues --- 0.11868 0.12645 0.14569 0.18599 0.18974 Eigenvalues --- 0.23103 0.25513 0.25776 0.25894 0.28661 Eigenvalues --- 0.29202 0.29884 0.30411 0.31512 0.31912 Eigenvalues --- 0.31947 0.32754 0.33970 0.35268 0.35272 Eigenvalues --- 0.35974 0.36064 0.37292 0.38792 0.39088 Eigenvalues --- 0.41566 0.41590 0.43840 Eigenvectors required to have negative eigenvalues: R16 R12 D73 D75 D79 1 -0.56429 -0.55991 -0.17461 0.17439 0.15492 D82 R21 D47 D31 D10 1 -0.15437 0.12362 0.11786 -0.11706 0.11181 RFO step: Lambda0=2.953892878D-08 Lambda=-2.12422011D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180274 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94366 -0.00003 0.00000 -0.00013 -0.00013 2.94353 R2 2.07555 0.00000 0.00000 -0.00002 -0.00002 2.07553 R3 2.07625 0.00001 0.00000 0.00004 0.00004 2.07628 R4 2.86221 0.00003 0.00000 0.00004 0.00004 2.86225 R5 2.07547 0.00001 0.00000 0.00006 0.00006 2.07553 R6 2.07631 0.00000 0.00000 -0.00002 -0.00002 2.07629 R7 2.86208 0.00004 0.00000 0.00015 0.00015 2.86224 R8 2.05426 0.00000 0.00000 0.00002 0.00002 2.05427 R9 2.61310 0.00000 0.00000 0.00000 0.00000 2.61309 R10 2.66732 -0.00005 0.00000 -0.00012 -0.00012 2.66720 R11 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R12 4.34715 -0.00001 0.00000 0.00020 0.00020 4.34735 R13 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R14 2.61293 0.00006 0.00000 0.00011 0.00011 2.61303 R15 2.05775 0.00001 0.00000 0.00002 0.00002 2.05777 R16 4.34846 -0.00002 0.00000 0.00075 0.00075 4.34922 R17 2.06640 0.00001 0.00000 0.00012 0.00012 2.06651 R18 2.08738 -0.00001 0.00000 -0.00010 -0.00010 2.08728 R19 2.68313 0.00027 0.00000 0.00143 0.00143 2.68456 R20 2.68529 -0.00020 0.00000 -0.00113 -0.00113 2.68416 R21 2.61412 0.00010 0.00000 0.00018 0.00018 2.61429 R22 2.04361 0.00001 0.00000 -0.00006 -0.00006 2.04355 R23 2.63199 0.00010 0.00000 0.00009 0.00009 2.63208 R24 2.04359 0.00000 0.00000 -0.00001 -0.00001 2.04358 R25 2.63253 0.00002 0.00000 -0.00039 -0.00039 2.63214 A1 1.93664 0.00000 0.00000 0.00001 0.00001 1.93666 A2 1.90590 -0.00002 0.00000 -0.00028 -0.00028 1.90562 A3 1.96913 0.00001 0.00000 0.00003 0.00003 1.96916 A4 1.83809 0.00001 0.00000 0.00019 0.00019 1.83828 A5 1.92245 0.00001 0.00000 0.00031 0.00031 1.92276 A6 1.88622 0.00000 0.00000 -0.00027 -0.00027 1.88595 A7 1.93676 0.00000 0.00000 -0.00008 -0.00008 1.93668 A8 1.90569 -0.00001 0.00000 -0.00009 -0.00009 1.90560 A9 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A10 1.83821 0.00001 0.00000 0.00003 0.00003 1.83824 A11 1.92284 0.00001 0.00000 -0.00011 -0.00010 1.92273 A12 1.88575 0.00001 0.00000 0.00024 0.00024 1.88599 A13 2.09665 0.00000 0.00000 0.00005 0.00005 2.09670 A14 2.09029 -0.00001 0.00000 -0.00005 -0.00005 2.09024 A15 2.06888 0.00001 0.00000 0.00001 0.00001 2.06889 A16 2.10631 -0.00001 0.00000 -0.00031 -0.00031 2.10600 A17 2.02352 0.00001 0.00000 0.00016 0.00016 2.02367 A18 1.64379 -0.00001 0.00000 0.00037 0.00037 1.64416 A19 2.07699 -0.00001 0.00000 -0.00007 -0.00007 2.07693 A20 1.69838 0.00001 0.00000 0.00028 0.00029 1.69866 A21 1.73623 0.00000 0.00000 -0.00013 -0.00013 1.73611 A22 2.09016 0.00000 0.00000 0.00009 0.00009 2.09025 A23 2.06893 0.00000 0.00000 0.00004 0.00004 2.06897 A24 2.09672 0.00000 0.00000 -0.00004 -0.00004 2.09667 A25 2.10589 -0.00001 0.00000 0.00023 0.00023 2.10613 A26 2.02372 0.00001 0.00000 -0.00002 -0.00002 2.02370 A27 1.64454 -0.00001 0.00000 -0.00078 -0.00078 1.64376 A28 2.07697 0.00000 0.00000 0.00001 0.00001 2.07698 A29 1.69817 0.00001 0.00000 0.00016 0.00016 1.69834 A30 1.73629 0.00000 0.00000 0.00007 0.00007 1.73636 A31 1.93036 0.00000 0.00000 -0.00028 -0.00028 1.93008 A32 1.91263 0.00000 0.00000 -0.00058 -0.00058 1.91206 A33 1.91152 0.00005 0.00000 0.00078 0.00078 1.91230 A34 1.91799 0.00004 0.00000 0.00004 0.00004 1.91803 A35 1.91814 -0.00006 0.00000 -0.00022 -0.00022 1.91793 A36 1.87229 -0.00002 0.00000 0.00028 0.00027 1.87257 A37 1.86827 0.00000 0.00000 -0.00011 -0.00011 1.86816 A38 1.54679 -0.00002 0.00000 -0.00100 -0.00100 1.54579 A39 1.78364 0.00005 0.00000 0.00134 0.00134 1.78498 A40 2.22027 0.00004 0.00000 0.00079 0.00079 2.22106 A41 1.90177 -0.00006 0.00000 -0.00024 -0.00024 1.90153 A42 2.03328 0.00001 0.00000 -0.00059 -0.00059 2.03269 A43 1.86858 -0.00002 0.00000 0.00001 0.00001 1.86859 A44 1.54615 0.00001 0.00000 0.00005 0.00005 1.54620 A45 1.78482 0.00000 0.00000 -0.00010 -0.00010 1.78473 A46 2.22092 0.00000 0.00000 -0.00018 -0.00018 2.22074 A47 1.90104 0.00001 0.00000 0.00048 0.00048 1.90152 A48 2.03300 0.00000 0.00000 -0.00032 -0.00032 2.03268 A49 1.84659 -0.00003 0.00000 0.00039 0.00038 1.84697 A50 1.84573 0.00011 0.00000 0.00138 0.00137 1.84710 D1 0.00275 -0.00001 0.00000 -0.00317 -0.00317 -0.00042 D2 2.02135 -0.00001 0.00000 -0.00323 -0.00323 2.01812 D3 -2.16476 -0.00001 0.00000 -0.00298 -0.00298 -2.16774 D4 -2.01575 0.00000 0.00000 -0.00324 -0.00324 -2.01899 D5 0.00284 -0.00001 0.00000 -0.00330 -0.00330 -0.00046 D6 2.09992 -0.00001 0.00000 -0.00304 -0.00304 2.09687 D7 2.16963 0.00001 0.00000 -0.00273 -0.00273 2.16691 D8 -2.09496 0.00000 0.00000 -0.00278 -0.00278 -2.09774 D9 0.00212 0.00000 0.00000 -0.00253 -0.00253 -0.00041 D10 0.54892 -0.00001 0.00000 0.00195 0.00195 0.55087 D11 -3.00659 -0.00001 0.00000 0.00137 0.00137 -3.00521 D12 -1.21480 -0.00002 0.00000 0.00145 0.00145 -1.21336 D13 2.72358 0.00000 0.00000 0.00223 0.00223 2.72581 D14 -0.83192 0.00000 0.00000 0.00165 0.00165 -0.83027 D15 0.95986 -0.00001 0.00000 0.00173 0.00173 0.96158 D16 -1.56013 0.00001 0.00000 0.00247 0.00247 -1.55767 D17 1.16754 0.00001 0.00000 0.00189 0.00189 1.16943 D18 2.95933 0.00000 0.00000 0.00196 0.00196 2.96129 D19 -0.55213 0.00001 0.00000 0.00199 0.00199 -0.55014 D20 3.00401 0.00000 0.00000 0.00141 0.00141 3.00542 D21 1.21174 0.00001 0.00000 0.00174 0.00174 1.21348 D22 -2.72727 0.00001 0.00000 0.00217 0.00217 -2.72510 D23 0.82887 0.00001 0.00000 0.00159 0.00159 0.83046 D24 -0.96340 0.00001 0.00000 0.00192 0.00192 -0.96148 D25 1.55636 0.00000 0.00000 0.00206 0.00206 1.55842 D26 -1.17069 -0.00001 0.00000 0.00148 0.00148 -1.16921 D27 -2.96296 0.00000 0.00000 0.00181 0.00181 -2.96115 D28 2.81048 0.00000 0.00000 -0.00045 -0.00045 2.81003 D29 0.09523 0.00000 0.00000 0.00010 0.00010 0.09532 D30 -1.73958 0.00000 0.00000 0.00009 0.00009 -1.73949 D31 -0.58078 0.00000 0.00000 -0.00042 -0.00042 -0.58121 D32 2.98714 0.00001 0.00000 0.00013 0.00013 2.98727 D33 1.15234 0.00000 0.00000 0.00012 0.00012 1.15246 D34 0.00054 0.00000 0.00000 -0.00067 -0.00067 -0.00012 D35 2.89331 0.00001 0.00000 -0.00028 -0.00028 2.89304 D36 -2.89231 0.00000 0.00000 -0.00071 -0.00071 -2.89302 D37 0.00046 0.00000 0.00000 -0.00032 -0.00032 0.00014 D38 1.12684 -0.00001 0.00000 0.00020 0.00020 1.12704 D39 -1.12008 0.00000 0.00000 0.00037 0.00037 -1.11971 D40 3.12430 0.00000 0.00000 0.00069 0.00069 3.12499 D41 -0.99693 0.00000 0.00000 0.00040 0.00040 -0.99653 D42 3.03934 0.00000 0.00000 0.00057 0.00057 3.03990 D43 1.00053 0.00000 0.00000 0.00089 0.00089 1.00142 D44 -3.11108 0.00000 0.00000 0.00042 0.00042 -3.11066 D45 0.92518 0.00000 0.00000 0.00059 0.00059 0.92578 D46 -1.11363 0.00001 0.00000 0.00092 0.00092 -1.11271 D47 0.58123 -0.00001 0.00000 -0.00046 -0.00046 0.58077 D48 -2.98730 0.00000 0.00000 0.00013 0.00013 -2.98717 D49 -1.15255 0.00000 0.00000 0.00032 0.00032 -1.15224 D50 -2.81015 0.00000 0.00000 -0.00004 -0.00004 -2.81020 D51 -0.09550 0.00001 0.00000 0.00055 0.00055 -0.09495 D52 1.73925 0.00001 0.00000 0.00073 0.00073 1.73998 D53 -1.12713 -0.00001 0.00000 0.00006 0.00006 -1.12707 D54 1.11927 0.00002 0.00000 0.00051 0.00051 1.11978 D55 -3.12477 0.00004 0.00000 -0.00021 -0.00021 -3.12498 D56 0.99632 -0.00002 0.00000 0.00017 0.00017 0.99649 D57 -3.04047 0.00001 0.00000 0.00063 0.00063 -3.03984 D58 -1.00131 0.00002 0.00000 -0.00010 -0.00010 -1.00141 D59 3.11040 -0.00002 0.00000 0.00025 0.00025 3.11065 D60 -0.92638 0.00001 0.00000 0.00070 0.00070 -0.92568 D61 1.11277 0.00002 0.00000 -0.00003 -0.00002 1.11274 D62 2.38243 0.00002 0.00000 -0.00513 -0.00513 2.37731 D63 -1.77616 0.00004 0.00000 -0.00583 -0.00583 -1.78199 D64 0.30860 -0.00002 0.00000 -0.00591 -0.00591 0.30270 D65 -2.38353 0.00002 0.00000 0.00642 0.00642 -2.37711 D66 1.77568 0.00003 0.00000 0.00641 0.00640 1.78209 D67 -0.30898 0.00003 0.00000 0.00632 0.00632 -0.30266 D68 0.00037 0.00001 0.00000 -0.00037 -0.00037 0.00000 D69 1.77353 0.00000 0.00000 -0.00038 -0.00038 1.77314 D70 -1.91742 0.00001 0.00000 -0.00048 -0.00048 -1.91790 D71 -1.77309 0.00002 0.00000 0.00068 0.00068 -1.77241 D72 0.00007 0.00001 0.00000 0.00067 0.00067 0.00074 D73 2.59231 0.00002 0.00000 0.00058 0.00057 2.59288 D74 1.91699 0.00003 0.00000 0.00100 0.00100 1.91799 D75 -2.59304 0.00002 0.00000 0.00099 0.00099 -2.59205 D76 -0.00081 0.00003 0.00000 0.00089 0.00089 0.00008 D77 2.16510 -0.00002 0.00000 -0.00393 -0.00393 2.16117 D78 0.19221 -0.00002 0.00000 -0.00433 -0.00433 0.18788 D79 -2.46690 -0.00002 0.00000 -0.00453 -0.00453 -2.47143 D80 -2.16464 0.00002 0.00000 0.00301 0.00301 -2.16163 D81 -0.19114 0.00001 0.00000 0.00316 0.00316 -0.18797 D82 2.46755 0.00002 0.00000 0.00309 0.00309 2.47064 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.010152 0.001800 NO RMS Displacement 0.001802 0.001200 NO Predicted change in Energy=-1.047332D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.115523 0.779045 -0.607824 2 6 0 2.115653 -0.778605 -0.608309 3 1 0 1.944362 1.172272 -1.618954 4 1 0 3.112749 1.140077 -0.320792 5 1 0 1.944136 -1.171254 -1.619608 6 1 0 3.113077 -1.139637 -0.321955 7 6 0 0.785314 0.705277 1.529397 8 1 0 0.318520 1.244644 2.349712 9 6 0 1.107593 1.366209 0.358324 10 1 0 0.970012 2.445144 0.306044 11 6 0 0.785568 -0.706147 1.529102 12 1 0 0.319069 -1.246035 2.349249 13 6 0 1.108231 -1.366557 0.357877 14 1 0 0.970948 -2.445507 0.305128 15 6 0 -2.579006 -0.000026 0.173304 16 6 0 -0.716760 -0.691445 -0.871172 17 6 0 -0.716562 0.691980 -0.870600 18 1 0 -2.878417 -0.000340 1.225069 19 1 0 -0.388697 -1.345840 -1.667139 20 1 0 -0.388816 1.346669 -1.666478 21 1 0 -3.467178 0.000319 -0.483321 22 8 0 -1.780266 1.144115 -0.093304 23 8 0 -1.780633 -1.143917 -0.094358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557650 0.000000 3 H 1.098321 2.203784 0.000000 4 H 1.098723 2.181332 1.746823 0.000000 5 H 2.203802 1.098324 2.343526 2.897383 0.000000 6 H 2.181324 1.098726 2.897072 2.279714 1.746803 7 C 2.518455 2.922584 3.387269 3.004864 3.844538 8 H 3.491851 4.009129 4.289395 3.866555 4.922874 9 C 1.514637 2.559451 2.155788 2.129081 3.324265 10 H 2.218837 3.541341 2.505030 2.586010 4.211340 11 C 2.922503 2.518512 3.844674 3.499489 3.387178 12 H 4.009049 3.491898 4.923050 4.541729 4.289319 13 C 2.559458 1.514630 3.324550 3.280534 2.155766 14 H 3.541365 2.218846 4.211645 4.223209 2.505080 15 C 4.822418 4.822543 5.004730 5.825808 5.004510 16 C 3.202112 2.845919 3.333795 4.280483 2.805484 17 C 2.845582 3.202008 2.805571 3.894445 3.333462 18 H 5.376465 5.376588 5.720374 6.291606 5.720161 19 H 3.450855 2.777524 3.433128 4.500284 2.339840 20 H 2.777528 3.450924 2.340169 3.756929 3.432900 21 H 5.638126 5.638293 5.652247 6.679889 5.652084 22 O 3.946540 4.374958 4.025078 4.898302 4.643459 23 O 4.375096 3.946979 4.643782 5.404914 4.025052 6 7 8 9 10 6 H 0.000000 7 C 3.499957 0.000000 8 H 4.542263 1.087074 0.000000 9 C 3.280855 1.382790 2.145470 0.000000 10 H 4.223478 2.134911 2.458093 1.088928 0.000000 11 C 3.005266 1.411424 2.167284 2.401891 3.385340 12 H 3.866928 2.167293 2.490680 3.377776 4.268866 13 C 2.129101 2.401923 3.377784 2.732767 3.814559 14 H 2.585970 3.385371 4.268864 3.814535 4.890651 15 C 5.826130 3.695279 3.831659 3.935968 4.311845 16 C 3.894889 3.157498 3.897991 3.012286 3.750897 17 C 4.280416 2.831218 3.427425 2.300518 2.702334 18 H 6.292001 3.743452 3.610431 4.301974 4.651388 19 H 3.756921 3.975327 4.831754 3.700891 4.484540 20 H 4.500301 3.464619 4.079279 2.517826 2.635129 21 H 6.680217 4.757278 4.889369 4.847944 5.127273 22 O 5.404869 3.067236 3.222318 2.931386 3.068580 23 O 4.899002 3.555304 4.010629 3.853246 4.539574 11 12 13 14 15 11 C 0.000000 12 H 1.087080 0.000000 13 C 1.382759 2.145428 0.000000 14 H 2.134912 2.458070 1.088926 0.000000 15 C 3.695559 3.832246 3.936647 4.312763 0.000000 16 C 2.831699 3.428064 2.301506 2.703474 2.244314 17 C 3.157487 3.898187 3.012740 3.751513 2.244394 18 H 3.743713 3.611018 4.302549 4.652176 1.093552 19 H 3.464688 4.079493 2.518315 2.635857 3.161629 20 H 3.975546 4.832109 3.701454 4.485174 3.161537 21 H 4.757604 4.890043 4.848746 5.128419 1.104539 22 O 3.555162 4.010747 3.853629 4.540188 1.420607 23 O 3.068005 3.223413 2.932511 3.070004 1.420397 16 17 18 19 20 16 C 0.000000 17 C 1.383425 0.000000 18 H 3.089435 3.089458 0.000000 19 H 1.081398 2.212392 4.046473 0.000000 20 H 2.212231 1.081414 4.046429 2.692508 0.000000 21 H 2.862475 2.862563 1.806997 3.562389 3.562138 22 O 2.259514 1.392868 2.062479 3.257805 2.109985 23 O 1.392838 2.259495 2.062470 2.109953 3.257566 21 22 23 21 H 0.000000 22 O 2.075104 0.000000 23 O 2.074850 2.288032 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082585 0.779003 -0.707500 2 6 0 2.082807 -0.778646 -0.707598 3 1 0 1.882705 1.171965 -1.713451 4 1 0 3.087548 1.140169 -0.449041 5 1 0 1.882621 -1.171562 -1.713510 6 1 0 3.087997 -1.139545 -0.449641 7 6 0 0.813712 0.705695 1.466712 8 1 0 0.370403 1.245241 2.299837 9 6 0 1.102505 1.366350 0.286780 10 1 0 0.963419 2.445264 0.238163 11 6 0 0.814054 -0.705729 1.466764 12 1 0 0.371109 -1.245438 2.299984 13 6 0 1.103316 -1.366416 0.287001 14 1 0 0.964662 -2.445387 0.238450 15 6 0 -2.587772 -0.000157 0.207042 16 6 0 -0.755943 -0.691726 -0.889809 17 6 0 -0.755823 0.691699 -0.889590 18 1 0 -2.857145 -0.000223 1.266898 19 1 0 -0.450608 -1.346302 -1.694621 20 1 0 -0.450893 1.346206 -1.694633 21 1 0 -3.494263 -0.000032 -0.424054 22 8 0 -1.797017 1.143966 -0.082465 23 8 0 -1.797258 -1.144066 -0.082934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535164 0.9990209 0.9273911 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1460725334 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq2_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000230 -0.000014 0.000048 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586493 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001416 0.000002728 -0.000001322 2 6 -0.000004109 -0.000005598 -0.000000493 3 1 -0.000001711 0.000000688 0.000000195 4 1 -0.000001305 0.000001734 -0.000002513 5 1 -0.000000342 -0.000000177 0.000000350 6 1 -0.000001420 -0.000002417 -0.000001878 7 6 0.000000416 0.000003437 0.000000990 8 1 0.000000484 0.000000719 -0.000000485 9 6 0.000000429 0.000004127 0.000001297 10 1 0.000002853 0.000000399 0.000000986 11 6 0.000003616 -0.000003784 0.000001732 12 1 -0.000001885 0.000000961 -0.000002194 13 6 -0.000007894 0.000000142 -0.000006436 14 1 0.000001416 -0.000000067 0.000000348 15 6 -0.000013135 0.000081288 0.000026535 16 6 0.000014219 0.000010629 -0.000006242 17 6 0.000031116 -0.000004034 -0.000016446 18 1 -0.000001052 -0.000008643 0.000006722 19 1 -0.000005614 0.000005164 -0.000004394 20 1 0.000005153 0.000001066 0.000001493 21 1 0.000004051 0.000011928 0.000000184 22 8 -0.000055139 -0.000050987 -0.000006160 23 8 0.000031271 -0.000049305 0.000007732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081288 RMS 0.000016551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055501 RMS 0.000007330 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03878 0.00030 0.00206 0.00344 0.00524 Eigenvalues --- 0.01346 0.01445 0.01501 0.01604 0.02307 Eigenvalues --- 0.02411 0.02533 0.02825 0.03212 0.03549 Eigenvalues --- 0.03637 0.04080 0.04363 0.04648 0.05174 Eigenvalues --- 0.05191 0.05473 0.07043 0.07200 0.07504 Eigenvalues --- 0.07507 0.07952 0.08525 0.09168 0.09546 Eigenvalues --- 0.09569 0.10188 0.10659 0.10981 0.11804 Eigenvalues --- 0.11868 0.12650 0.14569 0.18603 0.18966 Eigenvalues --- 0.23143 0.25510 0.25816 0.25894 0.28660 Eigenvalues --- 0.29230 0.29884 0.30411 0.31512 0.31913 Eigenvalues --- 0.31942 0.32764 0.33978 0.35268 0.35272 Eigenvalues --- 0.35974 0.36064 0.37331 0.38793 0.39094 Eigenvalues --- 0.41568 0.41600 0.43840 Eigenvectors required to have negative eigenvalues: R16 R12 D75 D73 D82 1 0.56473 0.56027 -0.17449 0.17380 0.15470 D79 R21 D47 D31 D10 1 -0.15430 -0.12341 -0.11750 0.11689 -0.11238 RFO step: Lambda0=2.937361743D-10 Lambda=-2.71138687D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00215239 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000503 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94353 0.00001 0.00000 0.00001 0.00001 2.94354 R2 2.07553 0.00000 0.00000 -0.00004 -0.00004 2.07549 R3 2.07628 0.00000 0.00000 0.00001 0.00001 2.07630 R4 2.86225 0.00000 0.00000 0.00001 0.00001 2.86226 R5 2.07553 0.00000 0.00000 0.00003 0.00003 2.07557 R6 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R8 2.05427 0.00000 0.00000 0.00002 0.00002 2.05429 R9 2.61309 0.00000 0.00000 -0.00004 -0.00004 2.61306 R10 2.66720 0.00000 0.00000 0.00002 0.00002 2.66723 R11 2.05777 0.00000 0.00000 -0.00002 -0.00002 2.05776 R12 4.34735 0.00000 0.00000 0.00083 0.00083 4.34818 R13 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R14 2.61303 0.00000 0.00000 0.00007 0.00007 2.61310 R15 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R16 4.34922 -0.00001 0.00000 -0.00047 -0.00047 4.34875 R17 2.06651 0.00001 0.00000 0.00010 0.00010 2.06661 R18 2.08728 0.00000 0.00000 -0.00007 -0.00007 2.08721 R19 2.68456 -0.00004 0.00000 -0.00071 -0.00071 2.68385 R20 2.68416 0.00006 0.00000 0.00096 0.00096 2.68512 R21 2.61429 -0.00001 0.00000 -0.00013 -0.00013 2.61417 R22 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R23 2.63208 0.00002 0.00000 -0.00021 -0.00021 2.63187 R24 2.04358 0.00000 0.00000 -0.00005 -0.00005 2.04352 R25 2.63214 0.00003 0.00000 0.00006 0.00006 2.63219 A1 1.93666 0.00000 0.00000 -0.00002 -0.00002 1.93664 A2 1.90562 0.00000 0.00000 -0.00006 -0.00006 1.90555 A3 1.96916 0.00000 0.00000 0.00008 0.00007 1.96924 A4 1.83828 0.00000 0.00000 0.00008 0.00008 1.83835 A5 1.92276 0.00000 0.00000 0.00016 0.00016 1.92292 A6 1.88595 0.00000 0.00000 -0.00024 -0.00024 1.88571 A7 1.93668 0.00000 0.00000 0.00003 0.00003 1.93671 A8 1.90560 0.00000 0.00000 0.00002 0.00003 1.90563 A9 1.96918 0.00000 0.00000 -0.00006 -0.00006 1.96912 A10 1.83824 0.00000 0.00000 -0.00009 -0.00009 1.83815 A11 1.92273 0.00000 0.00000 -0.00012 -0.00012 1.92261 A12 1.88599 0.00000 0.00000 0.00022 0.00023 1.88621 A13 2.09670 0.00000 0.00000 0.00009 0.00009 2.09679 A14 2.09024 0.00000 0.00000 0.00004 0.00004 2.09029 A15 2.06889 0.00000 0.00000 -0.00003 -0.00003 2.06886 A16 2.10600 0.00000 0.00000 -0.00038 -0.00038 2.10562 A17 2.02367 0.00000 0.00000 0.00016 0.00016 2.02383 A18 1.64416 0.00000 0.00000 0.00020 0.00020 1.64436 A19 2.07693 0.00000 0.00000 0.00015 0.00015 2.07708 A20 1.69866 0.00000 0.00000 0.00025 0.00025 1.69891 A21 1.73611 0.00000 0.00000 -0.00030 -0.00030 1.73581 A22 2.09025 0.00000 0.00000 -0.00003 -0.00003 2.09022 A23 2.06897 0.00000 0.00000 0.00004 0.00004 2.06901 A24 2.09667 0.00000 0.00000 -0.00011 -0.00011 2.09656 A25 2.10613 0.00000 0.00000 0.00030 0.00030 2.10643 A26 2.02370 0.00000 0.00000 -0.00015 -0.00014 2.02356 A27 1.64376 0.00000 0.00000 -0.00040 -0.00040 1.64336 A28 2.07698 0.00000 0.00000 -0.00012 -0.00012 2.07686 A29 1.69834 0.00000 0.00000 0.00002 0.00002 1.69836 A30 1.73636 0.00000 0.00000 0.00030 0.00030 1.73666 A31 1.93008 0.00000 0.00000 -0.00019 -0.00019 1.92989 A32 1.91206 0.00001 0.00000 0.00054 0.00054 1.91260 A33 1.91230 0.00000 0.00000 -0.00048 -0.00048 1.91182 A34 1.91803 -0.00001 0.00000 -0.00017 -0.00017 1.91786 A35 1.91793 0.00001 0.00000 0.00007 0.00007 1.91800 A36 1.87257 -0.00001 0.00000 0.00024 0.00023 1.87280 A37 1.86816 0.00000 0.00000 0.00013 0.00013 1.86829 A38 1.54579 0.00000 0.00000 -0.00014 -0.00014 1.54566 A39 1.78498 -0.00001 0.00000 0.00069 0.00069 1.78567 A40 2.22106 0.00000 0.00000 -0.00035 -0.00035 2.22072 A41 1.90153 0.00000 0.00000 0.00021 0.00021 1.90174 A42 2.03269 0.00000 0.00000 -0.00021 -0.00021 2.03248 A43 1.86859 0.00000 0.00000 -0.00011 -0.00011 1.86848 A44 1.54620 0.00000 0.00000 -0.00002 -0.00002 1.54618 A45 1.78473 0.00000 0.00000 0.00005 0.00005 1.78477 A46 2.22074 0.00000 0.00000 0.00032 0.00032 2.22105 A47 1.90152 -0.00001 0.00000 0.00009 0.00009 1.90161 A48 2.03268 0.00000 0.00000 -0.00037 -0.00037 2.03231 A49 1.84697 0.00002 0.00000 0.00094 0.00093 1.84790 A50 1.84710 0.00000 0.00000 0.00039 0.00039 1.84749 D1 -0.00042 0.00000 0.00000 -0.00406 -0.00406 -0.00447 D2 2.01812 0.00000 0.00000 -0.00413 -0.00413 2.01399 D3 -2.16774 0.00000 0.00000 -0.00387 -0.00387 -2.17161 D4 -2.01899 0.00000 0.00000 -0.00410 -0.00410 -2.02309 D5 -0.00046 0.00000 0.00000 -0.00418 -0.00418 -0.00463 D6 2.09687 0.00000 0.00000 -0.00392 -0.00392 2.09295 D7 2.16691 0.00000 0.00000 -0.00380 -0.00380 2.16311 D8 -2.09774 0.00000 0.00000 -0.00388 -0.00388 -2.10162 D9 -0.00041 0.00000 0.00000 -0.00362 -0.00362 -0.00403 D10 0.55087 0.00000 0.00000 0.00266 0.00266 0.55353 D11 -3.00521 0.00000 0.00000 0.00252 0.00252 -3.00269 D12 -1.21336 0.00000 0.00000 0.00232 0.00232 -1.21104 D13 2.72581 0.00000 0.00000 0.00282 0.00282 2.72863 D14 -0.83027 0.00000 0.00000 0.00268 0.00268 -0.82759 D15 0.96158 0.00000 0.00000 0.00248 0.00248 0.96406 D16 -1.55767 0.00000 0.00000 0.00286 0.00286 -1.55481 D17 1.16943 0.00000 0.00000 0.00272 0.00272 1.17216 D18 2.96129 0.00000 0.00000 0.00252 0.00252 2.96381 D19 -0.55014 0.00000 0.00000 0.00256 0.00256 -0.54758 D20 3.00542 0.00000 0.00000 0.00250 0.00250 3.00792 D21 1.21348 0.00000 0.00000 0.00239 0.00239 1.21587 D22 -2.72510 0.00000 0.00000 0.00266 0.00266 -2.72244 D23 0.83046 0.00000 0.00000 0.00260 0.00260 0.83306 D24 -0.96148 0.00000 0.00000 0.00249 0.00249 -0.95899 D25 1.55842 0.00000 0.00000 0.00270 0.00270 1.56112 D26 -1.16921 0.00000 0.00000 0.00264 0.00264 -1.16657 D27 -2.96115 0.00000 0.00000 0.00254 0.00254 -2.95861 D28 2.81003 0.00000 0.00000 -0.00048 -0.00048 2.80955 D29 0.09532 0.00000 0.00000 -0.00034 -0.00034 0.09498 D30 -1.73949 0.00000 0.00000 -0.00018 -0.00019 -1.73967 D31 -0.58121 0.00000 0.00000 -0.00002 -0.00002 -0.58123 D32 2.98727 0.00000 0.00000 0.00012 0.00012 2.98739 D33 1.15246 0.00000 0.00000 0.00028 0.00028 1.15274 D34 -0.00012 0.00000 0.00000 -0.00033 -0.00033 -0.00046 D35 2.89304 0.00000 0.00000 -0.00082 -0.00082 2.89221 D36 -2.89302 0.00000 0.00000 -0.00080 -0.00080 -2.89382 D37 0.00014 0.00000 0.00000 -0.00129 -0.00129 -0.00115 D38 1.12704 0.00000 0.00000 0.00175 0.00175 1.12879 D39 -1.11971 0.00000 0.00000 0.00144 0.00144 -1.11827 D40 3.12499 -0.00001 0.00000 0.00183 0.00183 3.12682 D41 -0.99653 0.00000 0.00000 0.00206 0.00206 -0.99447 D42 3.03990 0.00000 0.00000 0.00175 0.00176 3.04166 D43 1.00142 -0.00001 0.00000 0.00214 0.00214 1.00356 D44 -3.11066 0.00000 0.00000 0.00191 0.00191 -3.10875 D45 0.92578 0.00000 0.00000 0.00160 0.00160 0.92738 D46 -1.11271 0.00000 0.00000 0.00199 0.00199 -1.11073 D47 0.58077 0.00000 0.00000 0.00008 0.00008 0.58086 D48 -2.98717 0.00000 0.00000 0.00014 0.00014 -2.98702 D49 -1.15224 0.00000 0.00000 0.00048 0.00048 -1.15176 D50 -2.81020 0.00000 0.00000 -0.00040 -0.00040 -2.81059 D51 -0.09495 0.00000 0.00000 -0.00034 -0.00034 -0.09529 D52 1.73998 0.00000 0.00000 0.00000 0.00000 1.73997 D53 -1.12707 0.00000 0.00000 0.00170 0.00170 -1.12538 D54 1.11978 0.00000 0.00000 0.00130 0.00130 1.12108 D55 -3.12498 0.00000 0.00000 0.00111 0.00111 -3.12387 D56 0.99649 0.00000 0.00000 0.00193 0.00193 0.99842 D57 -3.03984 0.00000 0.00000 0.00153 0.00153 -3.03830 D58 -1.00141 0.00000 0.00000 0.00134 0.00134 -1.00007 D59 3.11065 0.00000 0.00000 0.00189 0.00189 3.11254 D60 -0.92568 0.00000 0.00000 0.00149 0.00149 -0.92419 D61 1.11274 0.00000 0.00000 0.00130 0.00130 1.11404 D62 2.37731 -0.00001 0.00000 -0.00564 -0.00564 2.37167 D63 -1.78199 0.00000 0.00000 -0.00563 -0.00563 -1.78761 D64 0.30270 -0.00001 0.00000 -0.00550 -0.00550 0.29720 D65 -2.37711 0.00000 0.00000 0.00421 0.00421 -2.37291 D66 1.78209 -0.00001 0.00000 0.00470 0.00470 1.78679 D67 -0.30266 0.00001 0.00000 0.00473 0.00472 -0.29793 D68 0.00000 0.00000 0.00000 -0.00228 -0.00228 -0.00229 D69 1.77314 0.00000 0.00000 -0.00225 -0.00225 1.77090 D70 -1.91790 0.00000 0.00000 -0.00232 -0.00232 -1.92023 D71 -1.77241 -0.00001 0.00000 -0.00204 -0.00204 -1.77445 D72 0.00074 0.00000 0.00000 -0.00201 -0.00201 -0.00126 D73 2.59288 0.00000 0.00000 -0.00208 -0.00208 2.59080 D74 1.91799 -0.00001 0.00000 -0.00133 -0.00133 1.91665 D75 -2.59205 -0.00001 0.00000 -0.00130 -0.00130 -2.59335 D76 0.00008 -0.00001 0.00000 -0.00137 -0.00137 -0.00129 D77 2.16117 0.00000 0.00000 -0.00158 -0.00158 2.15959 D78 0.18788 0.00000 0.00000 -0.00212 -0.00212 0.18575 D79 -2.47143 0.00000 0.00000 -0.00143 -0.00143 -2.47286 D80 -2.16163 0.00001 0.00000 0.00421 0.00421 -2.15742 D81 -0.18797 0.00000 0.00000 0.00414 0.00414 -0.18383 D82 2.47064 0.00000 0.00000 0.00430 0.00430 2.47495 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.009279 0.001800 NO RMS Displacement 0.002153 0.001200 NO Predicted change in Energy=-1.351657D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.116180 0.779627 -0.606284 2 6 0 2.115100 -0.778025 -0.609080 3 1 0 1.947886 1.174463 -1.617247 4 1 0 3.112971 1.139392 -0.316142 5 1 0 1.941735 -1.169076 -1.620701 6 1 0 3.112686 -1.140277 -0.324865 7 6 0 0.783712 0.705059 1.529168 8 1 0 0.315889 1.244008 2.349187 9 6 0 1.106537 1.366251 0.358414 10 1 0 0.968069 2.445049 0.305813 11 6 0 0.785429 -0.706376 1.528905 12 1 0 0.319277 -1.246697 2.348963 13 6 0 1.108492 -1.366543 0.357612 14 1 0 0.972132 -2.445623 0.305037 15 6 0 -2.578299 0.001191 0.174208 16 6 0 -0.716722 -0.692600 -0.871282 17 6 0 -0.716112 0.690757 -0.872868 18 1 0 -2.873507 0.002559 1.227214 19 1 0 -0.389022 -1.348037 -1.666544 20 1 0 -0.386919 1.344361 -1.669000 21 1 0 -3.469188 0.000222 -0.478663 22 8 0 -1.781039 1.144542 -0.098159 23 8 0 -1.780869 -1.143789 -0.094295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557655 0.000000 3 H 1.098301 2.203763 0.000000 4 H 1.098730 2.181294 1.746863 0.000000 5 H 2.203842 1.098342 2.343550 2.898740 0.000000 6 H 2.181342 1.098718 2.895692 2.279685 1.746753 7 C 2.518171 2.923053 3.387561 3.003209 3.843837 8 H 3.491633 4.009629 4.289621 3.865047 4.922029 9 C 1.514644 2.559524 2.155896 2.128913 3.323001 10 H 2.218943 3.541316 2.504513 2.586924 4.209678 11 C 2.922009 2.518757 3.845404 3.496928 3.386909 12 H 4.008533 3.492084 4.923942 4.538825 4.289130 13 C 2.559409 1.514630 3.325862 3.278961 2.155692 14 H 3.541411 2.218754 4.213348 4.221539 2.505628 15 C 4.822163 4.821692 5.007217 5.824646 5.002193 16 C 3.203593 2.845218 3.338042 4.281463 2.802865 17 C 2.846198 3.200417 2.808017 3.895266 3.329022 18 H 5.372385 5.372847 5.719278 6.285877 5.715759 19 H 3.453569 2.777367 3.438978 4.502759 2.338067 20 H 2.777371 3.447906 2.341550 3.757854 3.426708 21 H 5.640930 5.639766 5.658613 6.681987 5.652398 22 O 3.947108 4.374609 4.026587 4.898865 4.640044 23 O 4.375917 3.946817 4.647288 5.404794 4.023473 6 7 8 9 10 6 H 0.000000 7 C 3.502403 0.000000 8 H 4.545046 1.087086 0.000000 9 C 3.282406 1.382771 2.145517 0.000000 10 H 4.225127 2.134983 2.458296 1.088920 0.000000 11 C 3.006802 1.411437 2.167332 2.401862 3.385379 12 H 3.868310 2.167283 2.490708 3.377804 4.269003 13 C 2.129264 2.401992 3.377806 2.732795 3.814530 14 H 2.585088 3.385381 4.268792 3.814617 4.890674 15 C 5.825747 3.692488 3.827722 3.933870 4.308884 16 C 3.894015 3.157043 3.897199 3.012523 3.750855 17 C 4.279333 2.831864 3.428229 2.300956 2.702461 18 H 6.288842 3.736299 3.601703 4.295953 4.644614 19 H 3.755692 3.975309 4.831324 3.701960 4.485464 20 H 4.497484 3.465165 4.080422 2.518193 2.635791 21 H 6.681726 4.755559 4.885750 4.848092 5.126581 22 O 5.405584 3.069086 3.224361 2.931844 3.067915 23 O 4.898985 3.554005 4.008563 3.852578 4.538337 11 12 13 14 15 11 C 0.000000 12 H 1.087079 0.000000 13 C 1.382794 2.145392 0.000000 14 H 2.134875 2.457901 1.088932 0.000000 15 C 3.694661 3.831805 3.936593 4.313882 0.000000 16 C 2.831527 3.427871 2.301258 2.703524 2.244964 17 C 3.158342 3.899481 3.012598 3.751601 2.244907 18 H 3.739174 3.607330 4.299647 4.651123 1.093605 19 H 3.464384 4.078756 2.517955 2.635254 3.162549 20 H 3.975742 4.832838 3.700326 4.484175 3.162857 21 H 4.757245 4.889044 4.850006 5.130465 1.104502 22 O 3.558089 4.014693 3.855213 4.542225 1.420232 23 O 3.067898 3.223464 2.932959 3.071360 1.420904 16 17 18 19 20 16 C 0.000000 17 C 1.383358 0.000000 18 H 3.088471 3.088416 0.000000 19 H 1.081400 2.212145 4.046061 0.000000 20 H 2.212315 1.081385 4.046185 2.692400 0.000000 21 H 2.865349 2.865600 1.806892 3.565991 3.567071 22 O 2.259554 1.392897 2.062578 3.257375 2.109749 23 O 1.392727 2.259522 2.062609 2.109720 3.257865 21 22 23 21 H 0.000000 22 O 2.074633 0.000000 23 O 2.075312 2.288334 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.083172 0.780868 -0.704905 2 6 0 2.082370 -0.776781 -0.709418 3 1 0 1.885866 1.176787 -1.710182 4 1 0 3.087791 1.140568 -0.443062 5 1 0 1.880156 -1.166748 -1.716091 6 1 0 3.087779 -1.139089 -0.454334 7 6 0 0.812505 0.703568 1.467793 8 1 0 0.368266 1.241479 2.301495 9 6 0 1.101473 1.366150 0.289006 10 1 0 0.961307 2.444970 0.241609 11 6 0 0.814538 -0.707866 1.465896 12 1 0 0.372217 -1.249223 2.298377 13 6 0 1.104031 -1.366640 0.285079 14 1 0 0.966466 -2.445697 0.235225 15 6 0 -2.586816 0.000334 0.209008 16 6 0 -0.755826 -0.691804 -0.890213 17 6 0 -0.755580 0.691554 -0.890261 18 1 0 -2.851707 0.000449 1.270047 19 1 0 -0.450915 -1.346267 -1.695280 20 1 0 -0.449501 1.346133 -1.694772 21 1 0 -3.496061 -0.000139 -0.418048 22 8 0 -1.797957 1.144197 -0.084825 23 8 0 -1.797151 -1.144137 -0.083537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531398 0.9990429 0.9274579 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1343982437 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq2_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000559 0.000019 -0.000097 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586154 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003721 0.000008744 0.000004462 2 6 -0.000004332 -0.000000102 -0.000001655 3 1 -0.000006500 -0.000002099 -0.000001716 4 1 0.000000107 0.000004989 -0.000008732 5 1 0.000003689 -0.000003310 -0.000000541 6 1 -0.000001083 0.000001187 0.000003142 7 6 0.000006629 0.000002281 0.000002868 8 1 0.000000674 -0.000002405 -0.000000895 9 6 -0.000009792 -0.000009754 -0.000013707 10 1 0.000008689 0.000001054 0.000007352 11 6 -0.000009222 -0.000003284 -0.000009108 12 1 0.000001049 -0.000002088 0.000001130 13 6 0.000012669 0.000002255 0.000019251 14 1 -0.000007536 0.000000610 -0.000006505 15 6 -0.000000802 -0.000220811 -0.000025299 16 6 0.000009156 -0.000027099 -0.000036400 17 6 -0.000053709 0.000002394 0.000031381 18 1 -0.000003935 0.000020807 0.000000127 19 1 0.000019455 -0.000007095 0.000009271 20 1 -0.000023747 -0.000011810 -0.000015567 21 1 0.000000729 -0.000031215 0.000000715 22 8 0.000136825 0.000135027 0.000027806 23 8 -0.000082735 0.000141726 0.000012618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220811 RMS 0.000042534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136169 RMS 0.000017520 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03876 0.00056 0.00258 0.00344 0.00517 Eigenvalues --- 0.01346 0.01448 0.01502 0.01605 0.02312 Eigenvalues --- 0.02420 0.02537 0.02818 0.03208 0.03546 Eigenvalues --- 0.03637 0.04080 0.04362 0.04647 0.05164 Eigenvalues --- 0.05192 0.05473 0.06929 0.07199 0.07491 Eigenvalues --- 0.07504 0.07958 0.08525 0.09147 0.09554 Eigenvalues --- 0.09595 0.10269 0.10661 0.10984 0.11805 Eigenvalues --- 0.11868 0.12657 0.14570 0.18604 0.18958 Eigenvalues --- 0.23152 0.25507 0.25853 0.25894 0.28658 Eigenvalues --- 0.29250 0.29885 0.30411 0.31512 0.31914 Eigenvalues --- 0.31932 0.32779 0.33990 0.35268 0.35272 Eigenvalues --- 0.35974 0.36065 0.37446 0.38793 0.39116 Eigenvalues --- 0.41569 0.41606 0.43839 Eigenvectors required to have negative eigenvalues: R16 R12 D75 D73 D82 1 0.56582 0.56063 -0.17434 0.17266 0.15496 D79 R21 D47 D31 D71 1 -0.15371 -0.12299 -0.11692 0.11658 0.11249 RFO step: Lambda0=1.818277126D-11 Lambda=-8.18771512D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00212099 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94354 0.00000 0.00000 0.00001 0.00001 2.94355 R2 2.07549 0.00000 0.00000 0.00004 0.00004 2.07553 R3 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R4 2.86226 0.00000 0.00000 -0.00003 -0.00003 2.86224 R5 2.07557 0.00000 0.00000 -0.00004 -0.00004 2.07552 R6 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86223 R8 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05428 R9 2.61306 0.00000 0.00000 -0.00001 -0.00001 2.61305 R10 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R11 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R12 4.34818 0.00000 0.00000 0.00010 0.00010 4.34828 R13 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R14 2.61310 -0.00001 0.00000 -0.00004 -0.00004 2.61306 R15 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R16 4.34875 0.00000 0.00000 -0.00047 -0.00047 4.34828 R17 2.06661 0.00000 0.00000 -0.00008 -0.00008 2.06654 R18 2.08721 0.00000 0.00000 0.00006 0.00006 2.08727 R19 2.68385 0.00013 0.00000 0.00044 0.00044 2.68429 R20 2.68512 -0.00014 0.00000 -0.00064 -0.00064 2.68448 R21 2.61417 0.00001 0.00000 0.00008 0.00008 2.61425 R22 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R23 2.63187 0.00000 0.00000 0.00028 0.00028 2.63215 R24 2.04352 0.00000 0.00000 0.00003 0.00003 2.04355 R25 2.63219 -0.00003 0.00000 -0.00002 -0.00002 2.63217 A1 1.93664 0.00000 0.00000 0.00003 0.00003 1.93667 A2 1.90555 0.00000 0.00000 0.00007 0.00007 1.90562 A3 1.96924 0.00000 0.00000 -0.00006 -0.00006 1.96918 A4 1.83835 0.00000 0.00000 -0.00011 -0.00011 1.83824 A5 1.92292 0.00000 0.00000 -0.00019 -0.00019 1.92273 A6 1.88571 0.00000 0.00000 0.00027 0.00027 1.88598 A7 1.93671 0.00000 0.00000 -0.00004 -0.00004 1.93667 A8 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A9 1.96912 0.00000 0.00000 0.00006 0.00005 1.96917 A10 1.83815 0.00000 0.00000 0.00010 0.00010 1.83826 A11 1.92261 0.00000 0.00000 0.00014 0.00014 1.92275 A12 1.88621 0.00000 0.00000 -0.00026 -0.00026 1.88596 A13 2.09679 0.00000 0.00000 -0.00012 -0.00012 2.09667 A14 2.09029 0.00000 0.00000 -0.00004 -0.00004 2.09025 A15 2.06886 0.00000 0.00000 0.00008 0.00008 2.06894 A16 2.10562 0.00000 0.00000 0.00048 0.00048 2.10609 A17 2.02383 0.00000 0.00000 -0.00015 -0.00015 2.02369 A18 1.64436 0.00000 0.00000 -0.00046 -0.00046 1.64390 A19 2.07708 0.00000 0.00000 -0.00012 -0.00012 2.07696 A20 1.69891 0.00000 0.00000 -0.00043 -0.00043 1.69848 A21 1.73581 0.00000 0.00000 0.00040 0.00040 1.73621 A22 2.09022 0.00000 0.00000 0.00002 0.00002 2.09024 A23 2.06901 0.00000 0.00000 -0.00008 -0.00008 2.06893 A24 2.09656 0.00000 0.00000 0.00012 0.00012 2.09668 A25 2.10643 0.00000 0.00000 -0.00038 -0.00038 2.10605 A26 2.02356 0.00000 0.00000 0.00013 0.00013 2.02369 A27 1.64336 0.00000 0.00000 0.00063 0.00063 1.64398 A28 2.07686 0.00000 0.00000 0.00008 0.00008 2.07694 A29 1.69836 0.00000 0.00000 0.00013 0.00013 1.69849 A30 1.73666 0.00000 0.00000 -0.00036 -0.00036 1.73630 A31 1.92989 0.00000 0.00000 0.00019 0.00019 1.93007 A32 1.91260 -0.00002 0.00000 -0.00034 -0.00034 1.91226 A33 1.91182 0.00001 0.00000 0.00034 0.00034 1.91216 A34 1.91786 0.00003 0.00000 0.00008 0.00008 1.91794 A35 1.91800 -0.00002 0.00000 -0.00004 -0.00004 1.91796 A36 1.87280 0.00001 0.00000 -0.00024 -0.00024 1.87255 A37 1.86829 0.00000 0.00000 0.00010 0.00010 1.86838 A38 1.54566 0.00000 0.00000 0.00046 0.00046 1.54611 A39 1.78567 0.00000 0.00000 -0.00090 -0.00090 1.78477 A40 2.22072 0.00001 0.00000 0.00014 0.00014 2.22086 A41 1.90174 -0.00001 0.00000 -0.00019 -0.00019 1.90155 A42 2.03248 0.00001 0.00000 0.00018 0.00018 2.03267 A43 1.86848 0.00000 0.00000 -0.00010 -0.00010 1.86838 A44 1.54618 0.00001 0.00000 -0.00022 -0.00022 1.54596 A45 1.78477 -0.00002 0.00000 0.00004 0.00005 1.78482 A46 2.22105 -0.00001 0.00000 -0.00010 -0.00010 2.22096 A47 1.90161 0.00002 0.00000 -0.00009 -0.00010 1.90151 A48 2.03231 0.00000 0.00000 0.00037 0.00037 2.03268 A49 1.84790 -0.00005 0.00000 -0.00072 -0.00072 1.84718 A50 1.84749 0.00003 0.00000 -0.00038 -0.00039 1.84711 D1 -0.00447 0.00000 0.00000 0.00465 0.00465 0.00018 D2 2.01399 0.00000 0.00000 0.00475 0.00475 2.01874 D3 -2.17161 0.00000 0.00000 0.00446 0.00446 -2.16715 D4 -2.02309 0.00000 0.00000 0.00473 0.00473 -2.01837 D5 -0.00463 0.00000 0.00000 0.00483 0.00483 0.00019 D6 2.09295 0.00000 0.00000 0.00453 0.00453 2.09749 D7 2.16311 0.00000 0.00000 0.00437 0.00437 2.16748 D8 -2.10162 0.00000 0.00000 0.00447 0.00447 -2.09715 D9 -0.00403 0.00000 0.00000 0.00418 0.00418 0.00015 D10 0.55353 0.00000 0.00000 -0.00318 -0.00318 0.55035 D11 -3.00269 0.00000 0.00000 -0.00267 -0.00267 -3.00536 D12 -1.21104 0.00000 0.00000 -0.00248 -0.00248 -1.21352 D13 2.72863 0.00000 0.00000 -0.00334 -0.00334 2.72529 D14 -0.82759 0.00000 0.00000 -0.00283 -0.00283 -0.83042 D15 0.96406 0.00000 0.00000 -0.00264 -0.00264 0.96143 D16 -1.55481 0.00000 0.00000 -0.00342 -0.00342 -1.55823 D17 1.17216 -0.00001 0.00000 -0.00291 -0.00291 1.16924 D18 2.96381 0.00000 0.00000 -0.00272 -0.00272 2.96109 D19 -0.54758 0.00000 0.00000 -0.00303 -0.00303 -0.55060 D20 3.00792 0.00000 0.00000 -0.00262 -0.00262 3.00530 D21 1.21587 0.00000 0.00000 -0.00256 -0.00256 1.21332 D22 -2.72244 0.00000 0.00000 -0.00312 -0.00312 -2.72556 D23 0.83306 0.00000 0.00000 -0.00271 -0.00271 0.83035 D24 -0.95899 0.00000 0.00000 -0.00265 -0.00265 -0.96164 D25 1.56112 0.00000 0.00000 -0.00318 -0.00318 1.55795 D26 -1.16657 0.00000 0.00000 -0.00277 -0.00277 -1.16933 D27 -2.95861 0.00000 0.00000 -0.00271 -0.00271 -2.96132 D28 2.80955 0.00000 0.00000 0.00069 0.00069 2.81024 D29 0.09498 0.00000 0.00000 0.00017 0.00017 0.09516 D30 -1.73967 0.00000 0.00000 -0.00001 -0.00001 -1.73968 D31 -0.58123 0.00000 0.00000 0.00033 0.00033 -0.58090 D32 2.98739 0.00000 0.00000 -0.00019 -0.00019 2.98720 D33 1.15274 0.00000 0.00000 -0.00037 -0.00037 1.15236 D34 -0.00046 0.00000 0.00000 0.00047 0.00047 0.00001 D35 2.89221 0.00000 0.00000 0.00075 0.00075 2.89296 D36 -2.89382 0.00000 0.00000 0.00084 0.00084 -2.89298 D37 -0.00115 0.00000 0.00000 0.00112 0.00112 -0.00003 D38 1.12879 0.00000 0.00000 -0.00171 -0.00171 1.12708 D39 -1.11827 0.00000 0.00000 -0.00150 -0.00150 -1.11977 D40 3.12682 0.00001 0.00000 -0.00183 -0.00183 3.12499 D41 -0.99447 -0.00001 0.00000 -0.00203 -0.00203 -0.99650 D42 3.04166 0.00000 0.00000 -0.00183 -0.00183 3.03983 D43 1.00356 0.00001 0.00000 -0.00216 -0.00216 1.00140 D44 -3.10875 -0.00001 0.00000 -0.00189 -0.00189 -3.11065 D45 0.92738 0.00000 0.00000 -0.00169 -0.00169 0.92569 D46 -1.11073 0.00001 0.00000 -0.00202 -0.00202 -1.11274 D47 0.58086 0.00000 0.00000 0.00017 0.00017 0.58102 D48 -2.98702 0.00000 0.00000 -0.00025 -0.00025 -2.98727 D49 -1.15176 0.00000 0.00000 -0.00057 -0.00057 -1.15233 D50 -2.81059 0.00000 0.00000 0.00044 0.00044 -2.81016 D51 -0.09529 0.00000 0.00000 0.00002 0.00002 -0.09526 D52 1.73997 0.00000 0.00000 -0.00030 -0.00030 1.73967 D53 -1.12538 -0.00001 0.00000 -0.00166 -0.00166 -1.12703 D54 1.12108 0.00000 0.00000 -0.00131 -0.00131 1.11977 D55 -3.12387 0.00001 0.00000 -0.00109 -0.00109 -3.12496 D56 0.99842 0.00000 0.00000 -0.00190 -0.00190 0.99652 D57 -3.03830 0.00000 0.00000 -0.00155 -0.00155 -3.03986 D58 -1.00007 0.00001 0.00000 -0.00133 -0.00133 -1.00140 D59 3.11254 -0.00001 0.00000 -0.00187 -0.00187 3.11066 D60 -0.92419 0.00000 0.00000 -0.00153 -0.00153 -0.92572 D61 1.11404 0.00001 0.00000 -0.00131 -0.00130 1.11274 D62 2.37167 0.00002 0.00000 0.00497 0.00497 2.37664 D63 -1.78761 0.00002 0.00000 0.00504 0.00504 -1.78258 D64 0.29720 0.00001 0.00000 0.00489 0.00489 0.30209 D65 -2.37291 0.00000 0.00000 -0.00382 -0.00382 -2.37672 D66 1.78679 0.00001 0.00000 -0.00424 -0.00424 1.78255 D67 -0.29793 -0.00001 0.00000 -0.00417 -0.00417 -0.30211 D68 -0.00229 0.00001 0.00000 0.00227 0.00227 -0.00001 D69 1.77090 0.00001 0.00000 0.00185 0.00185 1.77275 D70 -1.92023 0.00002 0.00000 0.00231 0.00231 -1.91792 D71 -1.77445 0.00001 0.00000 0.00151 0.00151 -1.77294 D72 -0.00126 0.00001 0.00000 0.00109 0.00109 -0.00018 D73 2.59080 0.00002 0.00000 0.00154 0.00154 2.59234 D74 1.91665 0.00000 0.00000 0.00120 0.00120 1.91786 D75 -2.59335 0.00001 0.00000 0.00078 0.00078 -2.59257 D76 -0.00129 0.00002 0.00000 0.00124 0.00124 -0.00005 D77 2.15959 0.00000 0.00000 0.00147 0.00147 2.16106 D78 0.18575 0.00001 0.00000 0.00185 0.00185 0.18760 D79 -2.47286 0.00000 0.00000 0.00158 0.00158 -2.47128 D80 -2.15742 0.00000 0.00000 -0.00359 -0.00359 -2.16101 D81 -0.18383 -0.00001 0.00000 -0.00371 -0.00371 -0.18754 D82 2.47495 -0.00001 0.00000 -0.00346 -0.00346 2.47149 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.009326 0.001800 NO RMS Displacement 0.002121 0.001200 NO Predicted change in Energy=-4.093335D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.115540 0.779066 -0.607828 2 6 0 2.115669 -0.778596 -0.608191 3 1 0 1.944155 1.172226 -1.618947 4 1 0 3.112837 1.140128 -0.321077 5 1 0 1.944528 -1.171313 -1.619522 6 1 0 3.112972 -1.139624 -0.321417 7 6 0 0.785228 0.705304 1.529379 8 1 0 0.318426 1.244683 2.349685 9 6 0 1.107814 1.366322 0.358465 10 1 0 0.970330 2.445271 0.306228 11 6 0 0.785287 -0.706129 1.528985 12 1 0 0.318519 -1.245996 2.348988 13 6 0 1.107894 -1.366460 0.357681 14 1 0 0.970550 -2.445399 0.304884 15 6 0 -2.578852 -0.000080 0.173530 16 6 0 -0.716577 -0.691472 -0.871276 17 6 0 -0.716610 0.691929 -0.870893 18 1 0 -2.877736 -0.000416 1.225457 19 1 0 -0.388694 -1.345751 -1.667424 20 1 0 -0.388644 1.346745 -1.666559 21 1 0 -3.467351 0.000071 -0.482645 22 8 0 -1.780489 1.143986 -0.093759 23 8 0 -1.780375 -1.144055 -0.094355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557662 0.000000 3 H 1.098321 2.203804 0.000000 4 H 1.098724 2.181349 1.746802 0.000000 5 H 2.203803 1.098320 2.343539 2.897183 0.000000 6 H 2.181346 1.098724 2.897304 2.279752 1.746810 7 C 2.518497 2.922539 3.387195 3.005166 3.844638 8 H 3.491892 4.009086 4.289323 3.866865 4.922992 9 C 1.514631 2.559467 2.155760 2.129099 3.324473 10 H 2.218839 3.541368 2.505051 2.585972 4.211563 11 C 2.922558 2.518469 3.844564 3.499841 3.387231 12 H 4.009105 3.491865 4.922906 4.542142 4.289354 13 C 2.559460 1.514629 3.324352 3.280776 2.155776 14 H 3.541359 2.218837 4.211442 4.223415 2.505048 15 C 4.822334 4.822416 5.004485 5.825808 5.004776 16 C 3.201995 2.845773 3.333448 4.280408 2.805637 17 C 2.845676 3.202072 2.805342 3.894593 3.333733 18 H 5.375996 5.376051 5.719822 6.291231 5.720065 19 H 3.450910 2.777675 3.432892 4.500330 2.340224 20 H 2.777428 3.450913 2.339803 3.756778 3.433150 21 H 5.638367 5.638457 5.652392 6.680173 5.652705 22 O 3.946704 4.375044 4.024919 4.898605 4.643739 23 O 4.374952 3.946739 4.643454 5.404852 4.025144 6 7 8 9 10 6 H 0.000000 7 C 3.499656 0.000000 8 H 4.541937 1.087077 0.000000 9 C 3.280650 1.382768 2.145434 0.000000 10 H 4.223307 2.134912 2.458070 1.088927 0.000000 11 C 3.005000 1.411433 2.167297 2.401915 3.385366 12 H 3.866697 2.167290 2.490678 3.377777 4.268862 13 C 2.129076 2.401914 3.377781 2.732782 3.814560 14 H 2.585977 3.385360 4.268862 3.814569 4.890671 15 C 5.825838 3.694987 3.831358 3.936085 4.312081 16 C 3.894693 3.157459 3.898015 3.012505 3.751177 17 C 4.280445 2.831431 3.427675 2.301011 2.702885 18 H 6.291200 3.742689 3.609655 4.301658 4.651235 19 H 3.757112 3.975483 4.831928 3.701230 4.484875 20 H 4.500306 3.464598 4.079287 2.518033 2.635424 21 H 6.680236 4.757102 4.889096 4.848324 5.127800 22 O 5.404874 3.067560 3.222732 2.931933 3.069256 23 O 4.898615 3.555132 4.010532 3.853398 4.539836 11 12 13 14 15 11 C 0.000000 12 H 1.087076 0.000000 13 C 1.382774 2.145444 0.000000 14 H 2.134902 2.458064 1.088927 0.000000 15 C 3.695022 3.831407 3.936115 4.312202 0.000000 16 C 2.831442 3.427685 2.301009 2.702964 2.244484 17 C 3.157479 3.898035 3.012503 3.751238 2.244468 18 H 3.742712 3.609687 4.301670 4.651312 1.093564 19 H 3.464733 4.079420 2.518185 2.635672 3.161760 20 H 3.975412 4.831874 3.701169 4.484903 3.161783 21 H 4.757131 4.889135 4.848343 5.127913 1.104534 22 O 3.555197 4.010594 3.853426 4.539914 1.420463 23 O 3.067512 3.222681 2.931877 3.069280 1.420565 16 17 18 19 20 16 C 0.000000 17 C 1.383401 0.000000 18 H 3.089410 3.089416 0.000000 19 H 1.081407 2.212269 4.046482 0.000000 20 H 2.212316 1.081402 4.046502 2.692496 0.000000 21 H 2.862870 2.862862 1.807002 3.562733 3.562811 22 O 2.259501 1.392885 2.062508 3.257653 2.109986 23 O 1.392876 2.259523 2.062526 2.109977 3.257733 21 22 23 21 H 0.000000 22 O 2.074917 0.000000 23 O 2.075014 2.288041 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082680 0.778901 -0.707396 2 6 0 2.082787 -0.778761 -0.707418 3 1 0 1.882622 1.171840 -1.713321 4 1 0 3.087730 1.140013 -0.449193 5 1 0 1.882961 -1.171699 -1.713388 6 1 0 3.087837 -1.139739 -0.449032 7 6 0 0.813665 0.705629 1.466783 8 1 0 0.370376 1.245196 2.299910 9 6 0 1.102837 1.366385 0.287026 10 1 0 0.963932 2.445324 0.238480 11 6 0 0.813701 -0.705804 1.466700 12 1 0 0.370430 -1.245482 2.299761 13 6 0 1.102874 -1.366397 0.286844 14 1 0 0.964076 -2.445346 0.238211 15 6 0 -2.587607 -0.000007 0.207277 16 6 0 -0.755793 -0.691655 -0.889897 17 6 0 -0.755805 0.691746 -0.889819 18 1 0 -2.856465 -0.000106 1.267276 19 1 0 -0.450682 -1.346115 -1.694900 20 1 0 -0.450586 1.346381 -1.694632 21 1 0 -3.494402 0.000012 -0.423373 22 8 0 -1.797156 1.143989 -0.082854 23 8 0 -1.797077 -1.144052 -0.082947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534765 0.9990622 0.9274323 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1485559042 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq2_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000554 0.000003 0.000125 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586528 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001296 0.000000731 -0.000000346 2 6 -0.000001480 0.000001371 -0.000000986 3 1 -0.000000393 -0.000000054 -0.000001230 4 1 -0.000000496 0.000000064 -0.000001302 5 1 -0.000001664 0.000000111 -0.000000745 6 1 -0.000000005 -0.000000177 -0.000002238 7 6 0.000002788 -0.000000252 0.000002455 8 1 0.000001769 -0.000000447 0.000000209 9 6 -0.000002688 0.000000052 -0.000005286 10 1 0.000002277 0.000000248 0.000001293 11 6 -0.000002447 0.000000241 -0.000001865 12 1 0.000001185 -0.000000351 0.000000225 13 6 0.000002642 -0.000000664 0.000002711 14 1 -0.000001058 0.000000066 -0.000002026 15 6 0.000006546 -0.000035245 -0.000000678 16 6 0.000001537 -0.000007540 0.000000793 17 6 -0.000009841 0.000002234 0.000011944 18 1 0.000002628 0.000002942 0.000001884 19 1 0.000002301 -0.000001279 0.000002524 20 1 -0.000005787 -0.000002279 -0.000002789 21 1 0.000000274 -0.000004481 0.000003780 22 8 0.000016715 0.000024817 -0.000003762 23 8 -0.000016101 0.000019893 -0.000004564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035245 RMS 0.000007018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022607 RMS 0.000002990 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03873 0.00047 0.00133 0.00323 0.00512 Eigenvalues --- 0.01346 0.01446 0.01501 0.01606 0.02313 Eigenvalues --- 0.02442 0.02549 0.02809 0.03206 0.03535 Eigenvalues --- 0.03637 0.04079 0.04362 0.04658 0.05157 Eigenvalues --- 0.05196 0.05471 0.06843 0.07202 0.07484 Eigenvalues --- 0.07506 0.07960 0.08525 0.09138 0.09549 Eigenvalues --- 0.09775 0.10305 0.10662 0.11016 0.11806 Eigenvalues --- 0.11868 0.12666 0.14570 0.18610 0.18947 Eigenvalues --- 0.23259 0.25502 0.25854 0.25894 0.28658 Eigenvalues --- 0.29263 0.29885 0.30411 0.31512 0.31910 Eigenvalues --- 0.31920 0.32788 0.33997 0.35268 0.35272 Eigenvalues --- 0.35974 0.36065 0.37492 0.38793 0.39127 Eigenvalues --- 0.41569 0.41608 0.43839 Eigenvectors required to have negative eigenvalues: R16 R12 D73 D75 D79 1 0.56868 0.55802 0.17362 -0.17327 -0.15359 D82 R21 D47 D31 D71 1 0.15273 -0.12290 -0.11778 0.11567 0.11360 RFO step: Lambda0=5.311223683D-11 Lambda=-3.11524745D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044559 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R2 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R3 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R4 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86222 R5 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R6 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R7 2.86223 0.00000 0.00000 0.00002 0.00002 2.86225 R8 2.05428 0.00000 0.00000 0.00001 0.00001 2.05428 R9 2.61305 0.00000 0.00000 -0.00001 -0.00001 2.61304 R10 2.66722 0.00000 0.00000 0.00001 0.00001 2.66723 R11 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R12 4.34828 0.00000 0.00000 0.00072 0.00072 4.34900 R13 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R14 2.61306 0.00000 0.00000 0.00002 0.00002 2.61308 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34828 0.00000 0.00000 -0.00057 -0.00057 4.34771 R17 2.06654 0.00000 0.00000 0.00002 0.00002 2.06656 R18 2.08727 0.00000 0.00000 -0.00002 -0.00002 2.08724 R19 2.68429 0.00002 0.00000 0.00027 0.00027 2.68456 R20 2.68448 -0.00002 0.00000 -0.00021 -0.00021 2.68427 R21 2.61425 0.00000 0.00000 -0.00001 -0.00001 2.61424 R22 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63215 0.00000 0.00000 -0.00001 -0.00001 2.63214 R24 2.04355 0.00000 0.00000 -0.00001 -0.00001 2.04354 R25 2.63217 -0.00001 0.00000 -0.00017 -0.00017 2.63201 A1 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A2 1.90562 0.00000 0.00000 0.00000 0.00000 1.90563 A3 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96916 A4 1.83824 0.00000 0.00000 -0.00002 -0.00002 1.83822 A5 1.92273 0.00000 0.00000 -0.00001 -0.00001 1.92272 A6 1.88598 0.00000 0.00000 0.00004 0.00004 1.88602 A7 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93666 A8 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A9 1.96917 0.00000 0.00000 0.00002 0.00002 1.96919 A10 1.83826 0.00000 0.00000 0.00001 0.00001 1.83827 A11 1.92275 0.00000 0.00000 0.00001 0.00001 1.92276 A12 1.88596 0.00000 0.00000 -0.00003 -0.00003 1.88592 A13 2.09667 0.00000 0.00000 -0.00002 -0.00002 2.09666 A14 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A15 2.06894 0.00000 0.00000 0.00004 0.00004 2.06898 A16 2.10609 0.00000 0.00000 0.00006 0.00006 2.10615 A17 2.02369 0.00000 0.00000 0.00001 0.00001 2.02369 A18 1.64390 0.00000 0.00000 -0.00016 -0.00016 1.64374 A19 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A20 1.69848 0.00000 0.00000 -0.00010 -0.00010 1.69838 A21 1.73621 0.00000 0.00000 0.00014 0.00014 1.73635 A22 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A23 2.06893 0.00000 0.00000 -0.00005 -0.00005 2.06888 A24 2.09668 0.00000 0.00000 0.00002 0.00002 2.09671 A25 2.10605 0.00000 0.00000 -0.00007 -0.00007 2.10598 A26 2.02369 0.00000 0.00000 -0.00002 -0.00002 2.02367 A27 1.64398 0.00000 0.00000 0.00013 0.00013 1.64412 A28 2.07694 0.00000 0.00000 0.00002 0.00002 2.07695 A29 1.69849 0.00000 0.00000 0.00014 0.00014 1.69863 A30 1.73630 0.00000 0.00000 -0.00013 -0.00013 1.73618 A31 1.93007 0.00000 0.00000 -0.00006 -0.00006 1.93001 A32 1.91226 0.00000 0.00000 -0.00015 -0.00015 1.91211 A33 1.91216 0.00000 0.00000 0.00009 0.00009 1.91225 A34 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A35 1.91796 0.00000 0.00000 0.00002 0.00002 1.91798 A36 1.87255 0.00001 0.00000 0.00010 0.00010 1.87266 A37 1.86838 0.00000 0.00000 0.00016 0.00016 1.86854 A38 1.54611 0.00000 0.00000 0.00010 0.00010 1.54621 A39 1.78477 0.00000 0.00000 0.00006 0.00006 1.78483 A40 2.22086 0.00000 0.00000 -0.00005 -0.00005 2.22082 A41 1.90155 0.00000 0.00000 -0.00003 -0.00003 1.90151 A42 2.03267 0.00000 0.00000 -0.00010 -0.00010 2.03257 A43 1.86838 0.00000 0.00000 -0.00017 -0.00017 1.86822 A44 1.54596 0.00000 0.00000 -0.00007 -0.00007 1.54589 A45 1.78482 0.00000 0.00000 0.00009 0.00009 1.78491 A46 2.22096 0.00000 0.00000 -0.00004 -0.00004 2.22092 A47 1.90151 0.00000 0.00000 0.00015 0.00015 1.90166 A48 2.03268 0.00000 0.00000 -0.00003 -0.00003 2.03265 A49 1.84718 -0.00001 0.00000 0.00006 0.00006 1.84724 A50 1.84711 0.00000 0.00000 0.00025 0.00025 1.84735 D1 0.00018 0.00000 0.00000 0.00052 0.00052 0.00069 D2 2.01874 0.00000 0.00000 0.00053 0.00053 2.01926 D3 -2.16715 0.00000 0.00000 0.00050 0.00050 -2.16665 D4 -2.01837 0.00000 0.00000 0.00054 0.00054 -2.01783 D5 0.00019 0.00000 0.00000 0.00055 0.00055 0.00074 D6 2.09749 0.00000 0.00000 0.00052 0.00052 2.09801 D7 2.16748 0.00000 0.00000 0.00050 0.00050 2.16798 D8 -2.09715 0.00000 0.00000 0.00051 0.00051 -2.09663 D9 0.00015 0.00000 0.00000 0.00048 0.00048 0.00063 D10 0.55035 0.00000 0.00000 -0.00039 -0.00039 0.54997 D11 -3.00536 0.00000 0.00000 -0.00025 -0.00025 -3.00562 D12 -1.21352 0.00000 0.00000 -0.00018 -0.00018 -1.21370 D13 2.72529 0.00000 0.00000 -0.00040 -0.00040 2.72490 D14 -0.83042 0.00000 0.00000 -0.00026 -0.00026 -0.83068 D15 0.96143 0.00000 0.00000 -0.00019 -0.00019 0.96123 D16 -1.55823 0.00000 0.00000 -0.00041 -0.00041 -1.55863 D17 1.16924 0.00000 0.00000 -0.00027 -0.00027 1.16897 D18 2.96109 0.00000 0.00000 -0.00020 -0.00020 2.96089 D19 -0.55060 0.00000 0.00000 -0.00040 -0.00040 -0.55100 D20 3.00530 0.00000 0.00000 -0.00023 -0.00023 3.00507 D21 1.21332 0.00000 0.00000 -0.00016 -0.00016 1.21316 D22 -2.72556 0.00000 0.00000 -0.00041 -0.00041 -2.72597 D23 0.83035 0.00000 0.00000 -0.00024 -0.00024 0.83010 D24 -0.96164 0.00000 0.00000 -0.00017 -0.00017 -0.96181 D25 1.55795 0.00000 0.00000 -0.00041 -0.00041 1.55754 D26 -1.16933 0.00000 0.00000 -0.00024 -0.00024 -1.16958 D27 -2.96132 0.00000 0.00000 -0.00017 -0.00017 -2.96149 D28 2.81024 0.00000 0.00000 0.00005 0.00005 2.81029 D29 0.09516 0.00000 0.00000 -0.00010 -0.00010 0.09506 D30 -1.73968 0.00000 0.00000 -0.00020 -0.00020 -1.73988 D31 -0.58090 0.00000 0.00000 0.00011 0.00011 -0.58079 D32 2.98720 0.00000 0.00000 -0.00003 -0.00003 2.98717 D33 1.15236 0.00000 0.00000 -0.00013 -0.00013 1.15223 D34 0.00001 0.00000 0.00000 0.00009 0.00009 0.00010 D35 2.89296 0.00000 0.00000 0.00007 0.00007 2.89303 D36 -2.89298 0.00000 0.00000 0.00003 0.00003 -2.89295 D37 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D38 1.12708 0.00000 0.00000 -0.00008 -0.00008 1.12700 D39 -1.11977 0.00000 0.00000 0.00002 0.00002 -1.11975 D40 3.12499 0.00000 0.00000 0.00006 0.00006 3.12504 D41 -0.99650 0.00000 0.00000 -0.00009 -0.00009 -0.99659 D42 3.03983 0.00000 0.00000 0.00001 0.00001 3.03984 D43 1.00140 0.00000 0.00000 0.00005 0.00005 1.00145 D44 -3.11065 0.00000 0.00000 -0.00009 -0.00009 -3.11073 D45 0.92569 0.00000 0.00000 0.00001 0.00001 0.92570 D46 -1.11274 0.00000 0.00000 0.00005 0.00005 -1.11269 D47 0.58102 0.00000 0.00000 0.00013 0.00013 0.58115 D48 -2.98727 0.00000 0.00000 -0.00005 -0.00005 -2.98732 D49 -1.15233 0.00000 0.00000 -0.00011 -0.00011 -1.15244 D50 -2.81016 0.00000 0.00000 0.00010 0.00010 -2.81006 D51 -0.09526 0.00000 0.00000 -0.00008 -0.00008 -0.09534 D52 1.73967 0.00000 0.00000 -0.00013 -0.00013 1.73954 D53 -1.12703 0.00000 0.00000 -0.00009 -0.00009 -1.12712 D54 1.11977 0.00000 0.00000 -0.00007 -0.00007 1.11970 D55 -3.12496 0.00000 0.00000 -0.00014 -0.00014 -3.12510 D56 0.99652 0.00000 0.00000 -0.00011 -0.00011 0.99641 D57 -3.03986 0.00000 0.00000 -0.00009 -0.00009 -3.03994 D58 -1.00140 0.00000 0.00000 -0.00016 -0.00016 -1.00156 D59 3.11066 0.00000 0.00000 -0.00008 -0.00008 3.11058 D60 -0.92572 0.00000 0.00000 -0.00006 -0.00006 -0.92578 D61 1.11274 0.00000 0.00000 -0.00013 -0.00013 1.11261 D62 2.37664 0.00000 0.00000 -0.00130 -0.00130 2.37534 D63 -1.78258 0.00000 0.00000 -0.00147 -0.00147 -1.78405 D64 0.30209 0.00000 0.00000 -0.00138 -0.00138 0.30070 D65 -2.37672 0.00000 0.00000 0.00154 0.00154 -2.37518 D66 1.78255 0.00000 0.00000 0.00155 0.00155 1.78410 D67 -0.30211 0.00000 0.00000 0.00147 0.00147 -0.30064 D68 -0.00001 0.00000 0.00000 0.00014 0.00014 0.00013 D69 1.77275 0.00000 0.00000 -0.00010 -0.00010 1.77265 D70 -1.91792 0.00000 0.00000 0.00005 0.00005 -1.91786 D71 -1.77294 0.00000 0.00000 -0.00010 -0.00010 -1.77304 D72 -0.00018 0.00000 0.00000 -0.00035 -0.00035 -0.00052 D73 2.59234 0.00000 0.00000 -0.00019 -0.00019 2.59215 D74 1.91786 0.00000 0.00000 0.00027 0.00027 1.91813 D75 -2.59257 0.00000 0.00000 0.00003 0.00003 -2.59254 D76 -0.00005 0.00000 0.00000 0.00018 0.00018 0.00013 D77 2.16106 0.00000 0.00000 -0.00081 -0.00081 2.16025 D78 0.18760 0.00000 0.00000 -0.00100 -0.00100 0.18660 D79 -2.47128 0.00000 0.00000 -0.00069 -0.00069 -2.47197 D80 -2.16101 0.00000 0.00000 0.00085 0.00085 -2.16016 D81 -0.18754 0.00000 0.00000 0.00076 0.00076 -0.18679 D82 2.47149 0.00000 0.00000 0.00088 0.00088 2.47237 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002863 0.001800 NO RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-1.554839D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.115558 0.779070 -0.607791 2 6 0 2.115689 -0.778592 -0.607983 3 1 0 1.944056 1.172123 -1.618935 4 1 0 3.112893 1.140169 -0.321216 5 1 0 1.944956 -1.171412 -1.619342 6 1 0 3.112873 -1.139588 -0.320756 7 6 0 0.785070 0.705341 1.529345 8 1 0 0.318302 1.244757 2.349651 9 6 0 1.107922 1.366408 0.358536 10 1 0 0.970593 2.445380 0.306377 11 6 0 0.784878 -0.706095 1.528886 12 1 0 0.317883 -1.245931 2.348782 13 6 0 1.107543 -1.366378 0.357561 14 1 0 0.970080 -2.445298 0.304646 15 6 0 -2.578595 -0.000305 0.173781 16 6 0 -0.716420 -0.691434 -0.871617 17 6 0 -0.716676 0.691962 -0.871249 18 1 0 -2.876221 -0.000576 1.226076 19 1 0 -0.388429 -1.345632 -1.667788 20 1 0 -0.388539 1.346787 -1.666830 21 1 0 -3.467913 -0.000203 -0.481264 22 8 0 -1.780648 1.144020 -0.094403 23 8 0 -1.780436 -1.144134 -0.095075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557661 0.000000 3 H 1.098324 2.203808 0.000000 4 H 1.098725 2.181351 1.746790 0.000000 5 H 2.203796 1.098319 2.343535 2.897001 0.000000 6 H 2.181347 1.098724 2.897483 2.279757 1.746816 7 C 2.518528 2.922460 3.387152 3.005397 3.844706 8 H 3.491913 4.009007 4.289292 3.867067 4.923086 9 C 1.514624 2.559449 2.155750 2.129122 3.324629 10 H 2.218837 3.541369 2.505122 2.585904 4.211764 11 C 2.922638 2.518437 3.844499 3.500175 3.387276 12 H 4.009188 3.491844 4.922825 4.542515 4.289397 13 C 2.559481 1.514637 3.324196 3.280998 2.155787 14 H 3.541357 2.218834 4.211239 4.223615 2.504975 15 C 4.822173 4.822156 5.004278 5.825697 5.004928 16 C 3.201888 2.845688 3.333086 4.280345 2.805779 17 C 2.845794 3.202207 2.805189 3.894744 3.334080 18 H 5.374828 5.374779 5.718775 6.290064 5.719354 19 H 3.450782 2.777648 3.432487 4.500191 2.340382 20 H 2.777475 3.451021 2.339616 3.756780 3.433479 21 H 5.639009 5.639021 5.653146 6.680799 5.653858 22 O 3.946793 4.375117 4.024725 4.898797 4.644006 23 O 4.374969 3.946705 4.643171 5.404983 4.025255 6 7 8 9 10 6 H 0.000000 7 C 3.499329 0.000000 8 H 4.541564 1.087080 0.000000 9 C 3.280439 1.382764 2.145422 0.000000 10 H 4.223109 2.134902 2.458037 1.088927 0.000000 11 C 3.004772 1.411436 2.167296 2.401946 3.385382 12 H 3.866486 2.167303 2.490688 3.377803 4.268867 13 C 2.129060 2.401892 3.377773 2.732786 3.814561 14 H 2.586034 3.385356 4.268882 3.814578 4.890678 15 C 5.825405 3.694555 3.831005 3.936045 4.312273 16 C 3.894583 3.157542 3.898211 3.012675 3.751438 17 C 4.280545 2.831655 3.427967 2.301392 2.703360 18 H 6.289618 3.741035 3.608082 4.300542 4.650433 19 H 3.757135 3.975581 4.832121 3.701380 4.485091 20 H 4.500429 3.464729 4.079479 2.518311 2.635848 21 H 6.680622 4.756911 4.888704 4.848830 5.128508 22 O 5.404873 3.067883 3.223218 2.932311 3.069770 23 O 4.898512 3.555435 4.011008 3.853724 4.540257 11 12 13 14 15 11 C 0.000000 12 H 1.087077 0.000000 13 C 1.382783 2.145468 0.000000 14 H 2.134921 2.458115 1.088928 0.000000 15 C 3.694239 3.830379 3.935422 4.311405 0.000000 16 C 2.831346 3.427567 2.300710 2.702575 2.244597 17 C 3.157511 3.897992 3.012393 3.751036 2.244563 18 H 3.740735 3.607448 4.300013 4.649702 1.093575 19 H 3.464734 4.079418 2.518015 2.635395 3.161979 20 H 3.975403 4.831807 3.701038 4.484692 3.162096 21 H 4.756597 4.888072 4.848181 5.127565 1.104522 22 O 3.555266 4.010592 3.853313 4.539708 1.420606 23 O 3.067566 3.222692 2.931670 3.068899 1.420453 16 17 18 19 20 16 C 0.000000 17 C 1.383396 0.000000 18 H 3.089068 3.089015 0.000000 19 H 1.081407 2.212240 4.046324 0.000000 20 H 2.212287 1.081397 4.046338 2.692418 0.000000 21 H 2.863720 2.863649 1.806961 3.563880 3.564056 22 O 2.259544 1.392797 2.062533 3.257635 2.109884 23 O 1.392868 2.259486 2.062501 2.109907 3.257679 21 22 23 21 H 0.000000 22 O 2.075035 0.000000 23 O 2.074921 2.288154 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082767 0.778640 -0.707453 2 6 0 2.082748 -0.779021 -0.707117 3 1 0 1.882559 1.171369 -1.713433 4 1 0 3.087898 1.139733 -0.449537 5 1 0 1.883228 -1.172166 -1.713066 6 1 0 3.087678 -1.140023 -0.448300 7 6 0 0.813712 0.705771 1.466754 8 1 0 0.370560 1.245513 2.299843 9 6 0 1.103132 1.366409 0.286995 10 1 0 0.964473 2.445377 0.238402 11 6 0 0.813376 -0.705665 1.466782 12 1 0 0.369884 -1.245175 2.299836 13 6 0 1.102470 -1.366377 0.286963 14 1 0 0.963454 -2.445300 0.238355 15 6 0 -2.587281 0.000013 0.207831 16 6 0 -0.755715 -0.691662 -0.889970 17 6 0 -0.755832 0.691734 -0.890067 18 1 0 -2.854800 0.000129 1.268180 19 1 0 -0.450606 -1.346162 -1.694941 20 1 0 -0.450438 1.346256 -1.694899 21 1 0 -3.494904 -0.000015 -0.421605 22 8 0 -1.797193 1.144165 -0.083372 23 8 0 -1.797213 -1.143989 -0.083270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533646 0.9990859 0.9274641 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1478482648 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq2_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000056 0.000006 0.000040 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586528 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000919 -0.000000488 -0.000001672 2 6 0.000000293 -0.000000650 -0.000001294 3 1 0.000000221 0.000000312 -0.000000825 4 1 -0.000000223 -0.000000698 -0.000000084 5 1 -0.000001917 0.000000452 -0.000001075 6 1 -0.000000093 -0.000000081 -0.000002606 7 6 0.000001957 0.000001024 -0.000000224 8 1 0.000000863 0.000000153 -0.000000310 9 6 -0.000000570 -0.000001749 -0.000000795 10 1 -0.000000263 -0.000000046 -0.000001476 11 6 -0.000000356 0.000001073 -0.000001845 12 1 0.000002261 -0.000000030 0.000000154 13 6 0.000003727 -0.000001032 0.000001540 14 1 -0.000000291 0.000000197 0.000000646 15 6 -0.000006570 0.000042273 0.000008489 16 6 -0.000005212 0.000007560 -0.000004752 17 6 0.000015973 0.000002366 -0.000007750 18 1 -0.000003312 -0.000003429 0.000002229 19 1 0.000000862 0.000000860 0.000000708 20 1 -0.000002337 0.000001734 0.000000036 21 1 0.000001789 0.000006265 -0.000000422 22 8 -0.000020175 -0.000030016 0.000006875 23 8 0.000014293 -0.000026050 0.000004453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042273 RMS 0.000008278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028088 RMS 0.000003587 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03866 0.00014 0.00186 0.00321 0.00508 Eigenvalues --- 0.01346 0.01444 0.01500 0.01606 0.02313 Eigenvalues --- 0.02443 0.02544 0.02802 0.03205 0.03523 Eigenvalues --- 0.03635 0.04079 0.04362 0.04657 0.05151 Eigenvalues --- 0.05196 0.05471 0.06787 0.07198 0.07481 Eigenvalues --- 0.07506 0.07963 0.08524 0.09135 0.09547 Eigenvalues --- 0.09828 0.10347 0.10665 0.11028 0.11806 Eigenvalues --- 0.11868 0.12669 0.14571 0.18612 0.18940 Eigenvalues --- 0.23278 0.25500 0.25881 0.25895 0.28658 Eigenvalues --- 0.29274 0.29885 0.30410 0.31512 0.31907 Eigenvalues --- 0.31923 0.32799 0.34005 0.35268 0.35272 Eigenvalues --- 0.35974 0.36065 0.37561 0.38793 0.39144 Eigenvalues --- 0.41569 0.41621 0.43839 Eigenvectors required to have negative eigenvalues: R16 R12 D75 D73 D79 1 0.56766 0.55963 -0.17318 0.17293 -0.15407 D82 R21 D47 D31 D71 1 0.15385 -0.12266 -0.11762 0.11570 0.11331 RFO step: Lambda0=3.733591561D-11 Lambda=-3.09428006D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041253 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R2 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 R3 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R4 2.86222 0.00000 0.00000 0.00001 0.00001 2.86224 R5 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R6 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R7 2.86225 0.00000 0.00000 -0.00002 -0.00002 2.86223 R8 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R9 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R10 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R11 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R12 4.34900 0.00000 0.00000 -0.00078 -0.00078 4.34822 R13 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R14 2.61308 0.00000 0.00000 -0.00003 -0.00002 2.61306 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34771 0.00000 0.00000 0.00072 0.00072 4.34844 R17 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06654 R18 2.08724 0.00000 0.00000 0.00001 0.00001 2.08726 R19 2.68456 -0.00002 0.00000 -0.00013 -0.00013 2.68443 R20 2.68427 0.00003 0.00000 0.00009 0.00009 2.68436 R21 2.61424 0.00000 0.00000 0.00001 0.00001 2.61425 R22 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R23 2.63214 0.00001 0.00000 -0.00002 -0.00002 2.63212 R24 2.04354 0.00000 0.00000 0.00001 0.00001 2.04356 R25 2.63201 0.00001 0.00000 0.00012 0.00012 2.63213 A1 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93666 A2 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A3 1.96916 0.00000 0.00000 0.00001 0.00001 1.96917 A4 1.83822 0.00000 0.00000 0.00003 0.00003 1.83825 A5 1.92272 0.00000 0.00000 0.00003 0.00003 1.92275 A6 1.88602 0.00000 0.00000 -0.00006 -0.00006 1.88596 A7 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A8 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A9 1.96919 0.00000 0.00000 -0.00001 -0.00001 1.96918 A10 1.83827 0.00000 0.00000 -0.00003 -0.00003 1.83824 A11 1.92276 0.00000 0.00000 -0.00003 -0.00003 1.92273 A12 1.88592 0.00000 0.00000 0.00006 0.00006 1.88598 A13 2.09666 0.00000 0.00000 0.00003 0.00003 2.09669 A14 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A15 2.06898 0.00000 0.00000 -0.00005 -0.00005 2.06893 A16 2.10615 0.00000 0.00000 -0.00011 -0.00011 2.10604 A17 2.02369 0.00000 0.00000 0.00000 0.00000 2.02369 A18 1.64374 0.00000 0.00000 0.00024 0.00024 1.64398 A19 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A20 1.69838 0.00000 0.00000 0.00015 0.00015 1.69853 A21 1.73635 0.00000 0.00000 -0.00013 -0.00013 1.73622 A22 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A23 2.06888 0.00000 0.00000 0.00005 0.00005 2.06894 A24 2.09671 0.00000 0.00000 -0.00003 -0.00003 2.09667 A25 2.10598 0.00000 0.00000 0.00012 0.00012 2.10610 A26 2.02367 0.00000 0.00000 0.00000 0.00000 2.02367 A27 1.64412 0.00000 0.00000 -0.00022 -0.00022 1.64389 A28 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A29 1.69863 0.00000 0.00000 -0.00018 -0.00018 1.69845 A30 1.73618 0.00000 0.00000 0.00012 0.00012 1.73630 A31 1.93001 0.00000 0.00000 0.00004 0.00004 1.93005 A32 1.91211 0.00001 0.00000 0.00008 0.00008 1.91219 A33 1.91225 0.00000 0.00000 -0.00004 -0.00004 1.91221 A34 1.91795 -0.00001 0.00000 0.00000 0.00000 1.91795 A35 1.91798 0.00001 0.00000 -0.00002 -0.00002 1.91795 A36 1.87266 -0.00001 0.00000 -0.00006 -0.00006 1.87260 A37 1.86854 0.00000 0.00000 -0.00018 -0.00018 1.86836 A38 1.54621 0.00000 0.00000 -0.00021 -0.00021 1.54600 A39 1.78483 0.00000 0.00000 0.00005 0.00005 1.78488 A40 2.22082 0.00000 0.00000 0.00009 0.00009 2.22091 A41 1.90151 0.00000 0.00000 0.00002 0.00002 1.90154 A42 2.03257 0.00000 0.00000 0.00008 0.00008 2.03265 A43 1.86822 0.00000 0.00000 0.00018 0.00018 1.86840 A44 1.54589 0.00000 0.00000 0.00019 0.00019 1.54608 A45 1.78491 0.00000 0.00000 -0.00012 -0.00012 1.78478 A46 2.22092 0.00000 0.00000 -0.00005 -0.00005 2.22087 A47 1.90166 0.00000 0.00000 -0.00009 -0.00009 1.90157 A48 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A49 1.84724 0.00001 0.00000 -0.00005 -0.00005 1.84718 A50 1.84735 0.00000 0.00000 -0.00014 -0.00014 1.84721 D1 0.00069 0.00000 0.00000 -0.00099 -0.00099 -0.00029 D2 2.01926 0.00000 0.00000 -0.00101 -0.00101 2.01825 D3 -2.16665 0.00000 0.00000 -0.00095 -0.00095 -2.16760 D4 -2.01783 0.00000 0.00000 -0.00102 -0.00102 -2.01885 D5 0.00074 0.00000 0.00000 -0.00105 -0.00105 -0.00031 D6 2.09801 0.00000 0.00000 -0.00098 -0.00098 2.09703 D7 2.16798 0.00000 0.00000 -0.00095 -0.00095 2.16703 D8 -2.09663 0.00000 0.00000 -0.00097 -0.00097 -2.09761 D9 0.00063 0.00000 0.00000 -0.00091 -0.00091 -0.00028 D10 0.54997 0.00000 0.00000 0.00072 0.00072 0.55069 D11 -3.00562 0.00000 0.00000 0.00044 0.00044 -3.00518 D12 -1.21370 0.00000 0.00000 0.00041 0.00041 -1.21328 D13 2.72490 0.00000 0.00000 0.00074 0.00074 2.72563 D14 -0.83068 0.00000 0.00000 0.00046 0.00046 -0.83023 D15 0.96123 0.00000 0.00000 0.00043 0.00043 0.96167 D16 -1.55863 0.00000 0.00000 0.00076 0.00076 -1.55787 D17 1.16897 0.00000 0.00000 0.00048 0.00048 1.16945 D18 2.96089 0.00000 0.00000 0.00045 0.00045 2.96134 D19 -0.55100 0.00000 0.00000 0.00073 0.00073 -0.55027 D20 3.00507 0.00000 0.00000 0.00042 0.00042 3.00549 D21 1.21316 0.00000 0.00000 0.00040 0.00040 1.21356 D22 -2.72597 0.00000 0.00000 0.00075 0.00075 -2.72522 D23 0.83010 0.00000 0.00000 0.00044 0.00044 0.83054 D24 -0.96181 0.00000 0.00000 0.00042 0.00042 -0.96139 D25 1.55754 0.00000 0.00000 0.00077 0.00077 1.55830 D26 -1.16958 0.00000 0.00000 0.00046 0.00046 -1.16912 D27 -2.96149 0.00000 0.00000 0.00044 0.00044 -2.96105 D28 2.81029 0.00000 0.00000 -0.00014 -0.00014 2.81014 D29 0.09506 0.00000 0.00000 0.00015 0.00015 0.09521 D30 -1.73988 0.00000 0.00000 0.00021 0.00021 -1.73967 D31 -0.58079 0.00000 0.00000 -0.00020 -0.00020 -0.58099 D32 2.98717 0.00000 0.00000 0.00009 0.00009 2.98726 D33 1.15223 0.00000 0.00000 0.00015 0.00015 1.15238 D34 0.00010 0.00000 0.00000 -0.00013 -0.00013 -0.00003 D35 2.89303 0.00000 0.00000 -0.00009 -0.00009 2.89294 D36 -2.89295 0.00000 0.00000 -0.00007 -0.00007 -2.89302 D37 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00006 D38 1.12700 0.00000 0.00000 0.00020 0.00020 1.12721 D39 -1.11975 0.00000 0.00000 0.00015 0.00015 -1.11960 D40 3.12504 0.00000 0.00000 0.00012 0.00012 3.12516 D41 -0.99659 0.00000 0.00000 0.00025 0.00025 -0.99635 D42 3.03984 0.00000 0.00000 0.00019 0.00019 3.04003 D43 1.00145 0.00000 0.00000 0.00016 0.00016 1.00161 D44 -3.11073 0.00000 0.00000 0.00024 0.00024 -3.11050 D45 0.92570 0.00000 0.00000 0.00018 0.00018 0.92588 D46 -1.11269 0.00000 0.00000 0.00015 0.00015 -1.11254 D47 0.58115 0.00000 0.00000 -0.00022 -0.00022 0.58093 D48 -2.98732 0.00000 0.00000 0.00010 0.00010 -2.98722 D49 -1.15244 0.00000 0.00000 0.00013 0.00013 -1.15230 D50 -2.81006 0.00000 0.00000 -0.00018 -0.00018 -2.81023 D51 -0.09534 0.00000 0.00000 0.00014 0.00014 -0.09520 D52 1.73954 0.00000 0.00000 0.00018 0.00018 1.73972 D53 -1.12712 0.00000 0.00000 0.00021 0.00021 -1.12691 D54 1.11970 0.00000 0.00000 0.00019 0.00019 1.11990 D55 -3.12510 0.00000 0.00000 0.00023 0.00023 -3.12486 D56 0.99641 0.00000 0.00000 0.00026 0.00026 0.99667 D57 -3.03994 0.00000 0.00000 0.00024 0.00024 -3.03970 D58 -1.00156 0.00000 0.00000 0.00028 0.00028 -1.00128 D59 3.11058 0.00000 0.00000 0.00024 0.00024 3.11082 D60 -0.92578 0.00000 0.00000 0.00022 0.00022 -0.92556 D61 1.11261 0.00000 0.00000 0.00026 0.00026 1.11287 D62 2.37534 0.00000 0.00000 0.00077 0.00077 2.37611 D63 -1.78405 0.00000 0.00000 0.00088 0.00088 -1.78317 D64 0.30070 0.00000 0.00000 0.00081 0.00081 0.30151 D65 -2.37518 0.00000 0.00000 -0.00098 -0.00098 -2.37616 D66 1.78410 -0.00001 0.00000 -0.00099 -0.00099 1.78311 D67 -0.30064 0.00000 0.00000 -0.00094 -0.00094 -0.30158 D68 0.00013 0.00000 0.00000 -0.00031 -0.00031 -0.00018 D69 1.77265 0.00000 0.00000 0.00007 0.00007 1.77272 D70 -1.91786 0.00000 0.00000 -0.00022 -0.00022 -1.91808 D71 -1.77304 0.00000 0.00000 0.00008 0.00008 -1.77296 D72 -0.00052 0.00000 0.00000 0.00046 0.00046 -0.00006 D73 2.59215 0.00000 0.00000 0.00017 0.00017 2.59232 D74 1.91813 0.00000 0.00000 -0.00033 -0.00033 1.91780 D75 -2.59254 0.00000 0.00000 0.00005 0.00005 -2.59249 D76 0.00013 0.00000 0.00000 -0.00024 -0.00024 -0.00010 D77 2.16025 0.00000 0.00000 0.00055 0.00054 2.16080 D78 0.18660 0.00000 0.00000 0.00072 0.00072 0.18732 D79 -2.47197 0.00000 0.00000 0.00035 0.00035 -2.47162 D80 -2.16016 0.00000 0.00000 -0.00048 -0.00048 -2.16064 D81 -0.18679 0.00000 0.00000 -0.00036 -0.00036 -0.18715 D82 2.47237 0.00000 0.00000 -0.00063 -0.00063 2.47174 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001838 0.001800 NO RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-1.545253D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.115606 0.779119 -0.607672 2 6 0 2.115618 -0.778542 -0.608253 3 1 0 1.944539 1.172427 -1.618786 4 1 0 3.112846 1.140066 -0.320575 5 1 0 1.944261 -1.171110 -1.619608 6 1 0 3.112951 -1.139687 -0.321729 7 6 0 0.785066 0.705284 1.529350 8 1 0 0.318168 1.244627 2.349626 9 6 0 1.107669 1.366311 0.358440 10 1 0 0.970141 2.445254 0.306202 11 6 0 0.785251 -0.706151 1.528973 12 1 0 0.318516 -1.246055 2.348972 13 6 0 1.107958 -1.366474 0.357697 14 1 0 0.970672 -2.445421 0.304882 15 6 0 -2.578763 -0.000018 0.173616 16 6 0 -0.716595 -0.691556 -0.871336 17 6 0 -0.716570 0.691845 -0.871091 18 1 0 -2.877173 -0.000146 1.225682 19 1 0 -0.388657 -1.345969 -1.667347 20 1 0 -0.388549 1.346494 -1.666874 21 1 0 -3.467568 0.000047 -0.482133 22 8 0 -1.780499 1.144092 -0.094179 23 8 0 -1.780469 -1.143997 -0.094468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557661 0.000000 3 H 1.098320 2.203797 0.000000 4 H 1.098724 2.181348 1.746809 0.000000 5 H 2.203807 1.098322 2.343537 2.897345 0.000000 6 H 2.181347 1.098724 2.897138 2.279753 1.746800 7 C 2.518462 2.922576 3.387235 3.004965 3.844545 8 H 3.491861 4.009125 4.289358 3.866669 4.922883 9 C 1.514630 2.559463 2.155775 2.129080 3.324314 10 H 2.218843 3.541357 2.505019 2.586030 4.211383 11 C 2.922520 2.518501 3.844657 3.499578 3.387189 12 H 4.009066 3.491894 4.923019 4.541843 4.289323 13 C 2.559465 1.514630 3.324511 3.280606 2.155761 14 H 3.541368 2.218829 4.211619 4.223247 2.505076 15 C 4.822299 4.822305 5.004757 5.825670 5.004483 16 C 3.202150 2.845735 3.333879 4.280513 2.805359 17 C 2.845739 3.201938 2.805621 3.894663 3.333301 18 H 5.375527 5.375609 5.719689 6.290574 5.719533 19 H 3.451122 2.777597 3.433436 4.500521 2.339949 20 H 2.777520 3.450696 2.340067 3.756980 3.432574 21 H 5.638666 5.638623 5.653085 6.680389 5.652730 22 O 3.946710 4.374987 4.025064 4.898581 4.643375 23 O 4.375061 3.946774 4.643819 5.404869 4.024972 6 7 8 9 10 6 H 0.000000 7 C 3.499922 0.000000 8 H 4.542235 1.087078 0.000000 9 C 3.280824 1.382773 2.145446 0.000000 10 H 4.223474 2.134910 2.458079 1.088926 0.000000 11 C 3.005201 1.411435 2.167297 2.401916 3.385367 12 H 3.866889 2.167297 2.490682 3.377786 4.268874 13 C 2.129096 2.401918 3.377780 2.732785 3.814566 14 H 2.585911 3.385367 4.268863 3.814569 4.890675 15 C 5.825788 3.694700 3.830974 3.935835 4.311804 16 C 3.894651 3.157442 3.897965 3.012491 3.751167 17 C 4.280366 2.831468 3.427720 2.300978 2.702861 18 H 6.290836 3.741903 3.608727 4.300963 4.650511 19 H 3.756926 3.975441 4.831858 3.701252 4.484930 20 H 4.500112 3.464732 4.079472 2.518126 2.635591 21 H 6.680416 4.756924 4.888725 4.848303 5.127745 22 O 5.404930 3.067657 3.222838 2.931852 3.069096 23 O 4.898696 3.555081 4.010411 3.853325 4.539727 11 12 13 14 15 11 C 0.000000 12 H 1.087078 0.000000 13 C 1.382770 2.145436 0.000000 14 H 2.134909 2.458067 1.088927 0.000000 15 C 3.694889 3.831319 3.936114 4.312275 0.000000 16 C 2.831473 3.427727 2.301093 2.703036 2.244509 17 C 3.157557 3.898162 3.012557 3.751284 2.244515 18 H 3.742162 3.609223 4.301339 4.651145 1.093568 19 H 3.464662 4.079325 2.518150 2.635575 3.161849 20 H 3.975499 4.832005 3.701164 4.484854 3.161888 21 H 4.757072 4.889004 4.848519 5.128127 1.104529 22 O 3.555431 4.010941 3.853610 4.540131 1.420537 23 O 3.067603 3.222818 2.932057 3.069522 1.420503 16 17 18 19 20 16 C 0.000000 17 C 1.383400 0.000000 18 H 3.089277 3.089258 0.000000 19 H 1.081403 2.212292 4.046426 0.000000 20 H 2.212270 1.081404 4.046427 2.692463 0.000000 21 H 2.863154 2.863191 1.806987 3.563171 3.563269 22 O 2.259528 1.392862 2.062525 3.257680 2.109943 23 O 1.392859 2.259500 2.062511 2.109948 3.257675 21 22 23 21 H 0.000000 22 O 2.074982 0.000000 23 O 2.074952 2.288089 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082734 0.779057 -0.707175 2 6 0 2.082747 -0.778604 -0.707567 3 1 0 1.882955 1.172240 -1.713058 4 1 0 3.087736 1.140047 -0.448618 5 1 0 1.882682 -1.171296 -1.713588 6 1 0 3.087835 -1.139706 -0.449500 7 6 0 0.813553 0.705469 1.466858 8 1 0 0.370181 1.244907 2.300024 9 6 0 1.102693 1.366357 0.287161 10 1 0 0.963720 2.445292 0.238728 11 6 0 0.813744 -0.705967 1.466646 12 1 0 0.370541 -1.245775 2.299662 13 6 0 1.102994 -1.366428 0.286741 14 1 0 0.964274 -2.445383 0.237984 15 6 0 -2.587489 -0.000027 0.207492 16 6 0 -0.755806 -0.691675 -0.889950 17 6 0 -0.755791 0.691726 -0.889873 18 1 0 -2.855837 -0.000030 1.267625 19 1 0 -0.450648 -1.346181 -1.694892 20 1 0 -0.450559 1.346281 -1.694748 21 1 0 -3.494597 -0.000049 -0.422696 22 8 0 -1.797184 1.144057 -0.083051 23 8 0 -1.797135 -1.144031 -0.083065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534307 0.9990652 0.9274391 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1474320703 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq2_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000099 -0.000006 -0.000048 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586538 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000388 -0.000000121 -0.000001247 2 6 -0.000000183 -0.000000427 -0.000001153 3 1 -0.000001115 -0.000000072 -0.000000912 4 1 -0.000000177 0.000000000 -0.000001720 5 1 -0.000000795 0.000000079 -0.000001000 6 1 -0.000000288 0.000000034 -0.000001470 7 6 0.000000748 -0.000000043 0.000000126 8 1 0.000001287 0.000000000 -0.000000015 9 6 0.000000894 0.000000072 -0.000000441 10 1 0.000000729 0.000000127 -0.000000242 11 6 -0.000000023 0.000000522 -0.000000931 12 1 0.000001536 0.000000000 0.000000052 13 6 0.000000325 -0.000000154 -0.000000142 14 1 -0.000000309 0.000000062 -0.000000117 15 6 0.000000473 0.000011404 0.000003309 16 6 -0.000001453 0.000001299 0.000000815 17 6 0.000001617 0.000000998 -0.000001119 18 1 0.000000274 -0.000000969 0.000002109 19 1 0.000000057 0.000000439 0.000000608 20 1 -0.000001820 0.000000322 -0.000000089 21 1 0.000000019 0.000001860 0.000002132 22 8 -0.000005526 -0.000007707 0.000001491 23 8 0.000004119 -0.000007727 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011404 RMS 0.000002274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007373 RMS 0.000000929 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03861 0.00061 0.00141 0.00292 0.00504 Eigenvalues --- 0.01346 0.01442 0.01500 0.01607 0.02312 Eigenvalues --- 0.02443 0.02535 0.02794 0.03203 0.03503 Eigenvalues --- 0.03633 0.04078 0.04362 0.04660 0.05144 Eigenvalues --- 0.05197 0.05469 0.06721 0.07193 0.07477 Eigenvalues --- 0.07506 0.07966 0.08523 0.09128 0.09544 Eigenvalues --- 0.09909 0.10369 0.10666 0.11048 0.11807 Eigenvalues --- 0.11868 0.12674 0.14571 0.18614 0.18931 Eigenvalues --- 0.23306 0.25497 0.25889 0.25902 0.28658 Eigenvalues --- 0.29277 0.29885 0.30410 0.31512 0.31897 Eigenvalues --- 0.31922 0.32809 0.34012 0.35268 0.35272 Eigenvalues --- 0.35974 0.36065 0.37620 0.38793 0.39160 Eigenvalues --- 0.41569 0.41627 0.43838 Eigenvectors required to have negative eigenvalues: R16 R12 D73 D75 D79 1 0.56762 0.56012 0.17298 -0.17250 -0.15465 D82 R21 D47 D31 D71 1 0.15370 -0.12249 -0.11795 0.11529 0.11360 RFO step: Lambda0=2.235166913D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021091 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R2 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R3 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R4 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R5 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R6 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R7 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R8 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R9 2.61306 0.00000 0.00000 0.00000 0.00000 2.61307 R10 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R11 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R12 4.34822 0.00000 0.00000 0.00006 0.00006 4.34827 R13 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R14 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34844 0.00000 0.00000 -0.00005 -0.00005 4.34838 R17 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R18 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R19 2.68443 -0.00001 0.00000 -0.00008 -0.00008 2.68435 R20 2.68436 0.00001 0.00000 0.00009 0.00009 2.68445 R21 2.61425 0.00000 0.00000 0.00000 0.00000 2.61424 R22 2.04356 0.00000 0.00000 0.00000 0.00000 2.04355 R23 2.63212 0.00000 0.00000 -0.00001 -0.00001 2.63211 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 A1 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A2 1.90562 0.00000 0.00000 -0.00001 -0.00001 1.90562 A3 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A4 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A5 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A6 1.88596 0.00000 0.00000 0.00001 0.00001 1.88596 A7 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93666 A8 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A9 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A10 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A11 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A12 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A13 2.09669 0.00000 0.00000 0.00000 0.00000 2.09668 A14 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A15 2.06893 0.00000 0.00000 -0.00001 -0.00001 2.06893 A16 2.10604 0.00000 0.00000 0.00003 0.00003 2.10607 A17 2.02369 0.00000 0.00000 -0.00002 -0.00002 2.02368 A18 1.64398 0.00000 0.00000 -0.00003 -0.00003 1.64395 A19 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A20 1.69853 0.00000 0.00000 -0.00004 -0.00004 1.69849 A21 1.73622 0.00000 0.00000 0.00005 0.00005 1.73627 A22 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A23 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A24 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A25 2.10610 0.00000 0.00000 -0.00003 -0.00003 2.10607 A26 2.02367 0.00000 0.00000 0.00002 0.00002 2.02369 A27 1.64389 0.00000 0.00000 0.00002 0.00002 1.64391 A28 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A29 1.69845 0.00000 0.00000 0.00006 0.00006 1.69851 A30 1.73630 0.00000 0.00000 -0.00005 -0.00005 1.73625 A31 1.93005 0.00000 0.00000 -0.00002 -0.00002 1.93004 A32 1.91219 0.00000 0.00000 0.00004 0.00004 1.91222 A33 1.91221 0.00000 0.00000 -0.00003 -0.00003 1.91218 A34 1.91795 0.00000 0.00000 -0.00001 -0.00001 1.91795 A35 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A36 1.87260 0.00000 0.00000 0.00002 0.00002 1.87262 A37 1.86836 0.00000 0.00000 -0.00001 -0.00001 1.86836 A38 1.54600 0.00000 0.00000 0.00003 0.00003 1.54604 A39 1.78488 0.00000 0.00000 -0.00004 -0.00004 1.78485 A40 2.22091 0.00000 0.00000 -0.00003 -0.00003 2.22088 A41 1.90154 0.00000 0.00000 0.00005 0.00005 1.90159 A42 2.03265 0.00000 0.00000 -0.00002 -0.00002 2.03263 A43 1.86840 0.00000 0.00000 0.00000 0.00000 1.86841 A44 1.54608 0.00000 0.00000 -0.00004 -0.00004 1.54605 A45 1.78478 0.00000 0.00000 0.00010 0.00010 1.78488 A46 2.22087 0.00000 0.00000 0.00002 0.00002 2.22089 A47 1.90157 0.00000 0.00000 -0.00003 -0.00003 1.90154 A48 2.03264 0.00000 0.00000 -0.00002 -0.00002 2.03262 A49 1.84718 0.00000 0.00000 0.00008 0.00008 1.84726 A50 1.84721 0.00000 0.00000 0.00000 0.00000 1.84722 D1 -0.00029 0.00000 0.00000 0.00032 0.00032 0.00003 D2 2.01825 0.00000 0.00000 0.00033 0.00033 2.01858 D3 -2.16760 0.00000 0.00000 0.00032 0.00032 -2.16729 D4 -2.01885 0.00000 0.00000 0.00033 0.00033 -2.01852 D5 -0.00031 0.00000 0.00000 0.00033 0.00033 0.00003 D6 2.09703 0.00000 0.00000 0.00032 0.00032 2.09735 D7 2.16703 0.00000 0.00000 0.00032 0.00032 2.16735 D8 -2.09761 0.00000 0.00000 0.00033 0.00033 -2.09728 D9 -0.00028 0.00000 0.00000 0.00032 0.00032 0.00004 D10 0.55069 0.00000 0.00000 -0.00022 -0.00022 0.55046 D11 -3.00518 0.00000 0.00000 -0.00020 -0.00020 -3.00537 D12 -1.21328 0.00000 0.00000 -0.00016 -0.00016 -1.21345 D13 2.72563 0.00000 0.00000 -0.00021 -0.00021 2.72542 D14 -0.83023 0.00000 0.00000 -0.00019 -0.00019 -0.83042 D15 0.96167 0.00000 0.00000 -0.00015 -0.00015 0.96151 D16 -1.55787 0.00000 0.00000 -0.00022 -0.00022 -1.55809 D17 1.16945 0.00000 0.00000 -0.00020 -0.00020 1.16925 D18 2.96134 0.00000 0.00000 -0.00016 -0.00016 2.96118 D19 -0.55027 0.00000 0.00000 -0.00024 -0.00024 -0.55050 D20 3.00549 0.00000 0.00000 -0.00020 -0.00020 3.00530 D21 1.21356 0.00000 0.00000 -0.00016 -0.00016 1.21340 D22 -2.72522 0.00000 0.00000 -0.00023 -0.00023 -2.72545 D23 0.83054 0.00000 0.00000 -0.00019 -0.00019 0.83035 D24 -0.96139 0.00000 0.00000 -0.00015 -0.00015 -0.96154 D25 1.55830 0.00000 0.00000 -0.00024 -0.00024 1.55806 D26 -1.16912 0.00000 0.00000 -0.00020 -0.00020 -1.16932 D27 -2.96105 0.00000 0.00000 -0.00016 -0.00016 -2.96122 D28 2.81014 0.00000 0.00000 0.00003 0.00003 2.81017 D29 0.09521 0.00000 0.00000 0.00000 0.00000 0.09521 D30 -1.73967 0.00000 0.00000 -0.00002 -0.00002 -1.73969 D31 -0.58099 0.00000 0.00000 0.00000 0.00000 -0.58099 D32 2.98726 0.00000 0.00000 -0.00002 -0.00002 2.98724 D33 1.15238 0.00000 0.00000 -0.00005 -0.00005 1.15233 D34 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D35 2.89294 0.00000 0.00000 0.00008 0.00008 2.89301 D36 -2.89302 0.00000 0.00000 0.00004 0.00004 -2.89298 D37 -0.00006 0.00000 0.00000 0.00010 0.00010 0.00004 D38 1.12721 0.00000 0.00000 -0.00025 -0.00025 1.12695 D39 -1.11960 0.00000 0.00000 -0.00026 -0.00026 -1.11986 D40 3.12516 0.00000 0.00000 -0.00024 -0.00024 3.12492 D41 -0.99635 0.00000 0.00000 -0.00027 -0.00027 -0.99662 D42 3.04003 0.00000 0.00000 -0.00028 -0.00028 3.03975 D43 1.00161 0.00000 0.00000 -0.00026 -0.00026 1.00135 D44 -3.11050 0.00000 0.00000 -0.00027 -0.00027 -3.11077 D45 0.92588 0.00000 0.00000 -0.00028 -0.00028 0.92560 D46 -1.11254 0.00000 0.00000 -0.00026 -0.00026 -1.11280 D47 0.58093 0.00000 0.00000 0.00002 0.00002 0.58095 D48 -2.98722 0.00000 0.00000 -0.00002 -0.00002 -2.98724 D49 -1.15230 0.00000 0.00000 -0.00004 -0.00004 -1.15234 D50 -2.81023 0.00000 0.00000 0.00007 0.00007 -2.81016 D51 -0.09520 0.00000 0.00000 0.00004 0.00004 -0.09516 D52 1.73972 0.00000 0.00000 0.00002 0.00002 1.73974 D53 -1.12691 0.00000 0.00000 -0.00026 -0.00026 -1.12717 D54 1.11990 0.00000 0.00000 -0.00028 -0.00028 1.11962 D55 -3.12486 0.00000 0.00000 -0.00030 -0.00030 -3.12516 D56 0.99667 0.00000 0.00000 -0.00028 -0.00028 0.99639 D57 -3.03970 0.00000 0.00000 -0.00030 -0.00030 -3.04000 D58 -1.00128 0.00000 0.00000 -0.00032 -0.00032 -1.00160 D59 3.11082 0.00000 0.00000 -0.00028 -0.00028 3.11054 D60 -0.92556 0.00000 0.00000 -0.00030 -0.00030 -0.92585 D61 1.11287 0.00000 0.00000 -0.00032 -0.00032 1.11255 D62 2.37611 0.00000 0.00000 -0.00029 -0.00029 2.37582 D63 -1.78317 0.00000 0.00000 -0.00029 -0.00029 -1.78346 D64 0.30151 0.00000 0.00000 -0.00028 -0.00028 0.30123 D65 -2.37616 0.00000 0.00000 0.00036 0.00036 -2.37580 D66 1.78311 0.00000 0.00000 0.00041 0.00041 1.78351 D67 -0.30158 0.00000 0.00000 0.00040 0.00040 -0.30118 D68 -0.00018 0.00000 0.00000 0.00030 0.00030 0.00012 D69 1.77272 0.00000 0.00000 0.00027 0.00027 1.77298 D70 -1.91808 0.00000 0.00000 0.00020 0.00020 -1.91788 D71 -1.77296 0.00000 0.00000 0.00028 0.00028 -1.77269 D72 -0.00006 0.00000 0.00000 0.00024 0.00024 0.00018 D73 2.59232 0.00000 0.00000 0.00018 0.00018 2.59250 D74 1.91780 0.00000 0.00000 0.00028 0.00028 1.91808 D75 -2.59249 0.00000 0.00000 0.00025 0.00025 -2.59224 D76 -0.00010 0.00000 0.00000 0.00018 0.00018 0.00008 D77 2.16080 0.00000 0.00000 -0.00037 -0.00037 2.16043 D78 0.18732 0.00000 0.00000 -0.00036 -0.00036 0.18695 D79 -2.47162 0.00000 0.00000 -0.00035 -0.00035 -2.47197 D80 -2.16064 0.00000 0.00000 0.00002 0.00002 -2.16062 D81 -0.18715 0.00000 0.00000 0.00006 0.00006 -0.18709 D82 2.47174 0.00000 0.00000 0.00001 0.00001 2.47176 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000912 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-2.481729D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5577 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0983 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0983 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0987 -DE/DX = 0.0 ! ! R7 R(2,13) 1.5146 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0871 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3828 -DE/DX = 0.0 ! ! R10 R(7,11) 1.4114 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0889 -DE/DX = 0.0 ! ! R12 R(9,17) 2.301 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0871 -DE/DX = 0.0 ! ! R14 R(11,13) 1.3828 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0889 -DE/DX = 0.0 ! ! R16 R(13,16) 2.3011 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0936 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.9625 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1842 -DE/DX = 0.0 ! ! A3 A(2,1,9) 112.8253 -DE/DX = 0.0 ! ! A4 A(3,1,4) 105.3242 -DE/DX = 0.0 ! ! A5 A(3,1,9) 110.1654 -DE/DX = 0.0 ! ! A6 A(4,1,9) 108.0575 -DE/DX = 0.0 ! ! A7 A(1,2,5) 110.9631 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.1841 -DE/DX = 0.0 ! ! A9 A(1,2,13) 112.8255 -DE/DX = 0.0 ! ! A10 A(5,2,6) 105.3233 -DE/DX = 0.0 ! ! A11 A(5,2,13) 110.1642 -DE/DX = 0.0 ! ! A12 A(6,2,13) 108.0587 -DE/DX = 0.0 ! ! A13 A(8,7,9) 120.1313 -DE/DX = 0.0 ! ! A14 A(8,7,11) 119.762 -DE/DX = 0.0 ! ! A15 A(9,7,11) 118.541 -DE/DX = 0.0 ! ! A16 A(1,9,7) 120.6672 -DE/DX = 0.0 ! ! A17 A(1,9,10) 115.9492 -DE/DX = 0.0 ! ! A18 A(1,9,17) 94.1929 -DE/DX = 0.0 ! ! A19 A(7,9,10) 119.0006 -DE/DX = 0.0 ! ! A20 A(7,9,17) 97.3189 -DE/DX = 0.0 ! ! A21 A(10,9,17) 99.4781 -DE/DX = 0.0 ! ! A22 A(7,11,12) 119.762 -DE/DX = 0.0 ! ! A23 A(7,11,13) 118.5414 -DE/DX = 0.0 ! ! A24 A(12,11,13) 120.1306 -DE/DX = 0.0 ! ! A25 A(2,13,11) 120.6706 -DE/DX = 0.0 ! ! A26 A(2,13,14) 115.9479 -DE/DX = 0.0 ! ! A27 A(2,13,16) 94.1881 -DE/DX = 0.0 ! ! A28 A(11,13,14) 119.0007 -DE/DX = 0.0 ! ! A29 A(11,13,16) 97.314 -DE/DX = 0.0 ! ! A30 A(14,13,16) 99.4824 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5839 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5603 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5616 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.8905 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.8905 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.292 -DE/DX = 0.0 ! ! A37 A(13,16,17) 107.0493 -DE/DX = 0.0 ! ! A38 A(13,16,19) 88.5794 -DE/DX = 0.0 ! ! A39 A(13,16,23) 102.2662 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2488 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.9501 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.4624 -DE/DX = 0.0 ! ! A43 A(9,17,16) 107.0515 -DE/DX = 0.0 ! ! A44 A(9,17,20) 88.584 -DE/DX = 0.0 ! ! A45 A(9,17,22) 102.2606 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2464 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.9519 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.4617 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8359 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8374 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.0167 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 115.6372 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) -124.1945 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -115.6715 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -0.0175 -DE/DX = 0.0 ! ! D6 D(4,1,2,13) 120.1508 -DE/DX = 0.0 ! ! D7 D(9,1,2,5) 124.1619 -DE/DX = 0.0 ! ! D8 D(9,1,2,6) -120.1841 -DE/DX = 0.0 ! ! D9 D(9,1,2,13) -0.0158 -DE/DX = 0.0 ! ! D10 D(2,1,9,7) 31.5519 -DE/DX = 0.0 ! ! D11 D(2,1,9,10) -172.184 -DE/DX = 0.0 ! ! D12 D(2,1,9,17) -69.5161 -DE/DX = 0.0 ! ! D13 D(3,1,9,7) 156.1674 -DE/DX = 0.0 ! ! D14 D(3,1,9,10) -47.5686 -DE/DX = 0.0 ! ! D15 D(3,1,9,17) 55.0994 -DE/DX = 0.0 ! ! D16 D(4,1,9,7) -89.2595 -DE/DX = 0.0 ! ! D17 D(4,1,9,10) 67.0046 -DE/DX = 0.0 ! ! D18 D(4,1,9,17) 169.6725 -DE/DX = 0.0 ! ! D19 D(1,2,13,11) -31.5281 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) 172.2021 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) 69.5319 -DE/DX = 0.0 ! ! D22 D(5,2,13,11) -156.1436 -DE/DX = 0.0 ! ! D23 D(5,2,13,14) 47.5866 -DE/DX = 0.0 ! ! D24 D(5,2,13,16) -55.0836 -DE/DX = 0.0 ! ! D25 D(6,2,13,11) 89.2842 -DE/DX = 0.0 ! ! D26 D(6,2,13,14) -66.9856 -DE/DX = 0.0 ! ! D27 D(6,2,13,16) -169.6558 -DE/DX = 0.0 ! ! D28 D(8,7,9,1) 161.0094 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) 5.455 -DE/DX = 0.0 ! ! D30 D(8,7,9,17) -99.6756 -DE/DX = 0.0 ! ! D31 D(11,7,9,1) -33.2883 -DE/DX = 0.0 ! ! D32 D(11,7,9,10) 171.1573 -DE/DX = 0.0 ! ! D33 D(11,7,9,17) 66.0266 -DE/DX = 0.0 ! ! D34 D(8,7,11,12) -0.0015 -DE/DX = 0.0 ! ! D35 D(8,7,11,13) 165.7531 -DE/DX = 0.0 ! ! D36 D(9,7,11,12) -165.7579 -DE/DX = 0.0 ! ! D37 D(9,7,11,13) -0.0033 -DE/DX = 0.0 ! ! D38 D(1,9,17,16) 64.5841 -DE/DX = 0.0 ! ! D39 D(1,9,17,20) -64.1484 -DE/DX = 0.0 ! ! D40 D(1,9,17,22) 179.0587 -DE/DX = 0.0 ! ! D41 D(7,9,17,16) -57.0865 -DE/DX = 0.0 ! ! D42 D(7,9,17,20) 174.181 -DE/DX = 0.0 ! ! D43 D(7,9,17,22) 57.3881 -DE/DX = 0.0 ! ! D44 D(10,9,17,16) -178.2183 -DE/DX = 0.0 ! ! D45 D(10,9,17,20) 53.0492 -DE/DX = 0.0 ! ! D46 D(10,9,17,22) -63.7437 -DE/DX = 0.0 ! ! D47 D(7,11,13,2) 33.2849 -DE/DX = 0.0 ! ! D48 D(7,11,13,14) -171.155 -DE/DX = 0.0 ! ! D49 D(7,11,13,16) -66.0222 -DE/DX = 0.0 ! ! D50 D(12,11,13,2) -161.0145 -DE/DX = 0.0 ! ! D51 D(12,11,13,14) -5.4544 -DE/DX = 0.0 ! ! D52 D(12,11,13,16) 99.6784 -DE/DX = 0.0 ! ! D53 D(2,13,16,17) -64.5674 -DE/DX = 0.0 ! ! D54 D(2,13,16,19) 64.1655 -DE/DX = 0.0 ! ! D55 D(2,13,16,23) -179.0415 -DE/DX = 0.0 ! ! D56 D(11,13,16,17) 57.105 -DE/DX = 0.0 ! ! D57 D(11,13,16,19) -174.1622 -DE/DX = 0.0 ! ! D58 D(11,13,16,23) -57.3692 -DE/DX = 0.0 ! ! D59 D(14,13,16,17) 178.2367 -DE/DX = 0.0 ! ! D60 D(14,13,16,19) -53.0304 -DE/DX = 0.0 ! ! D61 D(14,13,16,23) 63.7626 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 136.1411 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -102.1683 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) 17.2755 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -136.144 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 102.1646 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) -17.2793 -DE/DX = 0.0 ! ! D68 D(13,16,17,9) -0.0105 -DE/DX = 0.0 ! ! D69 D(13,16,17,20) 101.5692 -DE/DX = 0.0 ! ! D70 D(13,16,17,22) -109.8981 -DE/DX = 0.0 ! ! D71 D(19,16,17,9) -101.5832 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0035 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 148.5292 -DE/DX = 0.0 ! ! D74 D(23,16,17,9) 109.8817 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -148.5386 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0059 -DE/DX = 0.0 ! ! D77 D(13,16,23,15) 123.8046 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) 10.7325 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -141.6136 -DE/DX = 0.0 ! ! D80 D(9,17,22,15) -123.7955 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) -10.7229 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 141.6205 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.115606 0.779119 -0.607672 2 6 0 2.115618 -0.778542 -0.608253 3 1 0 1.944539 1.172427 -1.618786 4 1 0 3.112846 1.140066 -0.320575 5 1 0 1.944261 -1.171110 -1.619608 6 1 0 3.112951 -1.139687 -0.321729 7 6 0 0.785066 0.705284 1.529350 8 1 0 0.318168 1.244627 2.349626 9 6 0 1.107669 1.366311 0.358440 10 1 0 0.970141 2.445254 0.306202 11 6 0 0.785251 -0.706151 1.528973 12 1 0 0.318516 -1.246055 2.348972 13 6 0 1.107958 -1.366474 0.357697 14 1 0 0.970672 -2.445421 0.304882 15 6 0 -2.578763 -0.000018 0.173616 16 6 0 -0.716595 -0.691556 -0.871336 17 6 0 -0.716570 0.691845 -0.871091 18 1 0 -2.877173 -0.000146 1.225682 19 1 0 -0.388657 -1.345969 -1.667347 20 1 0 -0.388549 1.346494 -1.666874 21 1 0 -3.467568 0.000047 -0.482133 22 8 0 -1.780499 1.144092 -0.094179 23 8 0 -1.780469 -1.143997 -0.094468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557661 0.000000 3 H 1.098320 2.203797 0.000000 4 H 1.098724 2.181348 1.746809 0.000000 5 H 2.203807 1.098322 2.343537 2.897345 0.000000 6 H 2.181347 1.098724 2.897138 2.279753 1.746800 7 C 2.518462 2.922576 3.387235 3.004965 3.844545 8 H 3.491861 4.009125 4.289358 3.866669 4.922883 9 C 1.514630 2.559463 2.155775 2.129080 3.324314 10 H 2.218843 3.541357 2.505019 2.586030 4.211383 11 C 2.922520 2.518501 3.844657 3.499578 3.387189 12 H 4.009066 3.491894 4.923019 4.541843 4.289323 13 C 2.559465 1.514630 3.324511 3.280606 2.155761 14 H 3.541368 2.218829 4.211619 4.223247 2.505076 15 C 4.822299 4.822305 5.004757 5.825670 5.004483 16 C 3.202150 2.845735 3.333879 4.280513 2.805359 17 C 2.845739 3.201938 2.805621 3.894663 3.333301 18 H 5.375527 5.375609 5.719689 6.290574 5.719533 19 H 3.451122 2.777597 3.433436 4.500521 2.339949 20 H 2.777520 3.450696 2.340067 3.756980 3.432574 21 H 5.638666 5.638623 5.653085 6.680389 5.652730 22 O 3.946710 4.374987 4.025064 4.898581 4.643375 23 O 4.375061 3.946774 4.643819 5.404869 4.024972 6 7 8 9 10 6 H 0.000000 7 C 3.499922 0.000000 8 H 4.542235 1.087078 0.000000 9 C 3.280824 1.382773 2.145446 0.000000 10 H 4.223474 2.134910 2.458079 1.088926 0.000000 11 C 3.005201 1.411435 2.167297 2.401916 3.385367 12 H 3.866889 2.167297 2.490682 3.377786 4.268874 13 C 2.129096 2.401918 3.377780 2.732785 3.814566 14 H 2.585911 3.385367 4.268863 3.814569 4.890675 15 C 5.825788 3.694700 3.830974 3.935835 4.311804 16 C 3.894651 3.157442 3.897965 3.012491 3.751167 17 C 4.280366 2.831468 3.427720 2.300978 2.702861 18 H 6.290836 3.741903 3.608727 4.300963 4.650511 19 H 3.756926 3.975441 4.831858 3.701252 4.484930 20 H 4.500112 3.464732 4.079472 2.518126 2.635591 21 H 6.680416 4.756924 4.888725 4.848303 5.127745 22 O 5.404930 3.067657 3.222838 2.931852 3.069096 23 O 4.898696 3.555081 4.010411 3.853325 4.539727 11 12 13 14 15 11 C 0.000000 12 H 1.087078 0.000000 13 C 1.382770 2.145436 0.000000 14 H 2.134909 2.458067 1.088927 0.000000 15 C 3.694889 3.831319 3.936114 4.312275 0.000000 16 C 2.831473 3.427727 2.301093 2.703036 2.244509 17 C 3.157557 3.898162 3.012557 3.751284 2.244515 18 H 3.742162 3.609223 4.301339 4.651145 1.093568 19 H 3.464662 4.079325 2.518150 2.635575 3.161849 20 H 3.975499 4.832005 3.701164 4.484854 3.161888 21 H 4.757072 4.889004 4.848519 5.128127 1.104529 22 O 3.555431 4.010941 3.853610 4.540131 1.420537 23 O 3.067603 3.222818 2.932057 3.069522 1.420503 16 17 18 19 20 16 C 0.000000 17 C 1.383400 0.000000 18 H 3.089277 3.089258 0.000000 19 H 1.081403 2.212292 4.046426 0.000000 20 H 2.212270 1.081404 4.046427 2.692463 0.000000 21 H 2.863154 2.863191 1.806987 3.563171 3.563269 22 O 2.259528 1.392862 2.062525 3.257680 2.109943 23 O 1.392859 2.259500 2.062511 2.109948 3.257675 21 22 23 21 H 0.000000 22 O 2.074982 0.000000 23 O 2.074952 2.288089 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082734 0.779057 -0.707175 2 6 0 2.082747 -0.778604 -0.707567 3 1 0 1.882955 1.172240 -1.713058 4 1 0 3.087736 1.140047 -0.448618 5 1 0 1.882682 -1.171296 -1.713588 6 1 0 3.087835 -1.139706 -0.449500 7 6 0 0.813553 0.705469 1.466858 8 1 0 0.370181 1.244907 2.300024 9 6 0 1.102693 1.366357 0.287161 10 1 0 0.963720 2.445292 0.238728 11 6 0 0.813744 -0.705967 1.466646 12 1 0 0.370541 -1.245775 2.299662 13 6 0 1.102994 -1.366428 0.286741 14 1 0 0.964274 -2.445383 0.237984 15 6 0 -2.587489 -0.000027 0.207492 16 6 0 -0.755806 -0.691675 -0.889950 17 6 0 -0.755791 0.691726 -0.889873 18 1 0 -2.855837 -0.000030 1.267625 19 1 0 -0.450648 -1.346181 -1.694892 20 1 0 -0.450559 1.346281 -1.694748 21 1 0 -3.494597 -0.000049 -0.422696 22 8 0 -1.797184 1.144057 -0.083051 23 8 0 -1.797135 -1.144031 -0.083065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534307 0.9990652 0.9274391 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81302 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86661 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01135 Alpha virt. eigenvalues -- 1.05344 1.07613 1.12042 1.12968 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31432 1.32933 1.39991 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53314 1.56388 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67984 1.73243 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85800 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02324 2.05927 2.07782 Alpha virt. eigenvalues -- 2.09881 2.11356 2.18122 2.18371 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27824 2.27963 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55040 2.59078 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76758 2.80346 2.88869 2.89676 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01187 4.12433 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28837 4.36077 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00007 0.00005 2 2S -0.00007 0.00011 -0.00005 -0.00009 0.00007 3 2PX 0.00002 0.00000 0.00004 0.00013 -0.00014 4 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 5 2PZ 0.00001 -0.00002 0.00000 0.00005 0.00002 6 3S 0.00054 -0.00079 0.00003 0.00021 0.00052 7 3PX -0.00030 0.00036 -0.00022 -0.00031 0.00031 8 3PY -0.00017 0.00000 -0.00017 0.00004 -0.00019 9 3PZ 0.00007 -0.00016 0.00006 -0.00029 0.00052 10 4XX -0.00001 0.00001 -0.00002 -0.00005 0.00006 11 4YY -0.00001 0.00003 -0.00003 -0.00005 0.00005 12 4ZZ -0.00001 0.00002 -0.00002 -0.00003 0.00003 13 4XY 0.00001 0.00001 0.00000 -0.00003 -0.00001 14 4XZ -0.00001 0.00003 -0.00002 0.00002 -0.00001 15 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 16 2 C 1S 0.00002 0.00000 -0.00002 -0.00007 -0.00005 17 2S 0.00013 0.00002 -0.00005 -0.00009 -0.00007 18 2PX -0.00001 0.00001 0.00004 0.00013 0.00014 19 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 20 2PZ -0.00002 -0.00001 0.00000 0.00005 -0.00002 21 3S -0.00096 -0.00008 0.00003 0.00021 -0.00052 22 3PX 0.00047 0.00000 -0.00022 -0.00031 -0.00031 23 3PY -0.00011 0.00013 0.00017 -0.00004 -0.00019 24 3PZ -0.00017 -0.00005 0.00006 -0.00029 -0.00052 25 4XX 0.00001 -0.00001 -0.00002 -0.00005 -0.00006 26 4YY 0.00002 0.00001 -0.00003 -0.00005 -0.00005 27 4ZZ 0.00002 0.00000 -0.00002 -0.00003 -0.00003 28 4XY 0.00000 -0.00001 0.00000 0.00003 -0.00001 29 4XZ 0.00003 0.00001 -0.00002 0.00002 0.00001 30 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 31 3 H 1S -0.00004 0.00005 -0.00002 -0.00003 0.00004 32 2S 0.00002 -0.00002 0.00007 -0.00036 0.00027 33 4 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 34 2S 0.00008 -0.00006 0.00011 0.00031 -0.00036 35 5 H 1S 0.00007 0.00000 -0.00002 -0.00003 -0.00004 36 2S -0.00003 0.00000 0.00007 -0.00036 -0.00027 37 6 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 38 2S -0.00010 0.00002 0.00011 0.00031 0.00036 39 7 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 40 2S -0.00007 0.00005 -0.00003 -0.00021 0.00032 41 2PX 0.00003 -0.00006 0.00004 0.00009 -0.00005 42 2PY -0.00001 0.00001 0.00001 0.00005 0.00003 43 2PZ 0.00001 -0.00003 -0.00004 0.00014 -0.00014 44 3S 0.00083 -0.00050 0.00056 0.00021 -0.00042 45 3PX -0.00008 0.00006 -0.00004 -0.00015 0.00041 46 3PY -0.00025 0.00015 0.00012 -0.00018 0.00110 47 3PZ -0.00025 0.00022 -0.00013 -0.00010 -0.00054 48 4XX -0.00005 0.00007 -0.00003 -0.00015 0.00015 49 4YY -0.00002 0.00005 -0.00001 -0.00013 0.00013 50 4ZZ -0.00002 0.00003 0.00000 -0.00014 0.00013 51 4XY 0.00002 0.00000 -0.00001 0.00004 -0.00008 52 4XZ 0.00000 0.00002 -0.00002 0.00003 -0.00002 53 4YZ 0.00001 -0.00001 0.00000 -0.00004 -0.00001 54 8 H 1S -0.00003 0.00003 -0.00003 0.00005 0.00002 55 2S 0.00004 -0.00004 -0.00005 -0.00014 0.00013 56 9 C 1S 0.00001 -0.00002 0.00003 -0.00009 0.00025 57 2S 0.00005 -0.00012 0.00008 -0.00040 0.00093 58 2PX 0.00001 -0.00005 -0.00004 0.00006 -0.00005 59 2PY 0.00001 0.00001 -0.00004 0.00007 -0.00013 60 2PZ -0.00001 0.00003 0.00002 -0.00002 0.00005 61 3S -0.00055 0.00088 -0.00054 0.00143 -0.00418 62 3PX 0.00003 0.00014 0.00018 -0.00077 0.00116 63 3PY 0.00025 -0.00034 0.00038 -0.00028 0.00133 64 3PZ 0.00001 -0.00032 -0.00029 -0.00005 -0.00027 65 4XX -0.00002 0.00003 0.00004 -0.00002 0.00012 66 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 67 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 68 4XY 0.00000 -0.00001 -0.00002 0.00008 -0.00014 69 4XZ 0.00001 -0.00001 0.00002 0.00008 -0.00009 70 4YZ 0.00000 0.00002 0.00002 0.00000 -0.00001 71 10 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 72 2S -0.00004 0.00006 -0.00012 -0.00010 0.00006 73 11 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 74 2S 0.00008 -0.00002 -0.00003 -0.00021 -0.00032 75 2PX -0.00007 -0.00002 0.00004 0.00009 0.00005 76 2PY -0.00001 0.00000 -0.00001 -0.00005 0.00002 77 2PZ -0.00002 -0.00001 -0.00004 0.00014 0.00014 78 3S -0.00091 0.00033 0.00056 0.00021 0.00042 79 3PX 0.00010 -0.00002 -0.00004 -0.00015 -0.00041 80 3PY -0.00027 0.00010 -0.00012 0.00018 0.00110 81 3PZ 0.00033 -0.00006 -0.00013 -0.00010 0.00054 82 4XX 0.00009 0.00001 -0.00003 -0.00015 -0.00015 83 4YY 0.00005 0.00001 -0.00001 -0.00013 -0.00013 84 4ZZ 0.00004 0.00000 0.00000 -0.00014 -0.00013 85 4XY 0.00001 -0.00001 0.00001 -0.00004 -0.00008 86 4XZ 0.00002 0.00001 -0.00002 0.00003 0.00002 87 4YZ 0.00001 0.00000 0.00000 0.00004 -0.00001 88 12 H 1S 0.00004 0.00000 -0.00003 0.00005 -0.00002 89 2S -0.00006 0.00000 -0.00005 -0.00014 -0.00013 90 13 C 1S -0.00002 -0.00001 0.00003 -0.00009 -0.00025 91 2S -0.00013 -0.00004 0.00008 -0.00040 -0.00093 92 2PX -0.00004 -0.00003 -0.00004 0.00006 0.00005 93 2PY 0.00000 -0.00001 0.00004 -0.00007 -0.00013 94 2PZ 0.00003 0.00002 0.00002 -0.00002 -0.00005 95 3S 0.00103 0.00013 -0.00054 0.00142 0.00418 96 3PX 0.00010 0.00011 0.00018 -0.00077 -0.00117 97 3PY 0.00042 0.00003 -0.00038 0.00027 0.00133 98 3PZ -0.00025 -0.00019 -0.00029 -0.00005 0.00027 99 4XX 0.00003 0.00000 0.00004 -0.00002 -0.00012 100 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 101 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 102 4XY 0.00001 0.00001 0.00002 -0.00008 -0.00014 103 4XZ -0.00001 0.00000 0.00002 0.00008 0.00009 104 4YZ -0.00002 -0.00002 -0.00002 0.00000 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 106 2S 0.00007 0.00001 -0.00012 -0.00010 -0.00006 107 15 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 108 2S 0.00016 0.00033 0.04865 -0.00053 0.00000 109 2PX 0.00012 0.00024 0.00093 0.00014 0.00000 110 2PY -0.00040 0.00019 0.00000 0.00000 0.00006 111 2PZ -0.00003 -0.00006 -0.00040 -0.00001 0.00000 112 3S -0.00119 -0.00250 -0.01346 0.00269 0.00000 113 3PX -0.00035 -0.00074 -0.00021 0.00125 0.00000 114 3PY 0.00107 -0.00051 0.00000 0.00000 0.00003 115 3PZ 0.00005 0.00010 0.00041 -0.00115 0.00000 116 4XX 0.00006 0.00013 -0.00874 0.00018 0.00000 117 4YY 0.00016 0.00034 -0.00875 0.00004 0.00000 118 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 119 4XY -0.00017 0.00008 0.00000 0.00000 -0.00004 120 4XZ -0.00002 -0.00005 -0.00006 -0.00017 0.00000 121 4YZ 0.00005 -0.00003 0.00000 0.00000 0.00006 122 16 C 1S 0.00001 0.00000 -0.00012 0.70132 0.70308 123 2S 0.00025 0.00016 -0.00037 0.03456 0.03565 124 2PX -0.00026 -0.00004 -0.00006 -0.00042 -0.00032 125 2PY -0.00013 -0.00007 -0.00013 -0.00028 0.00007 126 2PZ 0.00022 0.00005 0.00003 0.00052 0.00061 127 3S -0.00203 -0.00049 0.00100 -0.00725 -0.01891 128 3PX 0.00112 -0.00012 -0.00084 -0.00005 -0.00002 129 3PY 0.00063 0.00024 0.00051 0.00056 -0.00447 130 3PZ -0.00103 0.00008 0.00071 -0.00059 -0.00249 131 4XX 0.00010 0.00001 0.00012 -0.00637 -0.00612 132 4YY 0.00013 -0.00007 -0.00003 -0.00642 -0.00590 133 4ZZ 0.00006 -0.00003 -0.00006 -0.00634 -0.00608 134 4XY 0.00006 0.00005 -0.00004 0.00009 -0.00004 135 4XZ -0.00007 -0.00001 -0.00017 -0.00020 -0.00020 136 4YZ -0.00006 -0.00005 -0.00001 0.00008 0.00001 137 17 C 1S -0.00001 0.00000 -0.00012 0.70274 -0.70166 138 2S -0.00004 0.00029 -0.00037 0.03464 -0.03558 139 2PX 0.00013 -0.00022 -0.00006 -0.00042 0.00032 140 2PY -0.00003 0.00015 0.00013 0.00028 0.00007 141 2PZ -0.00010 0.00020 0.00003 0.00052 -0.00061 142 3S 0.00091 -0.00188 0.00100 -0.00729 0.01890 143 3PX -0.00080 0.00079 -0.00084 -0.00005 0.00001 144 3PY 0.00021 -0.00064 -0.00051 -0.00055 -0.00447 145 3PZ 0.00072 -0.00075 0.00071 -0.00060 0.00249 146 4XX -0.00006 0.00008 0.00012 -0.00639 0.00610 147 4YY -0.00014 0.00005 -0.00003 -0.00643 0.00589 148 4ZZ -0.00006 0.00003 -0.00006 -0.00635 0.00607 149 4XY 0.00000 -0.00008 0.00004 -0.00009 -0.00004 150 4XZ 0.00004 -0.00006 -0.00017 -0.00020 0.00020 151 4YZ 0.00000 0.00008 0.00001 -0.00008 0.00001 152 18 H 1S 0.00007 0.00015 -0.00017 -0.00001 0.00000 153 2S 0.00006 0.00012 0.00248 0.00023 0.00000 154 19 H 1S 0.00006 0.00010 0.00006 -0.00027 -0.00008 155 2S -0.00003 0.00009 0.00031 0.00163 0.00089 156 20 H 1S 0.00003 0.00011 0.00006 -0.00027 0.00008 157 2S 0.00009 0.00004 0.00031 0.00163 -0.00088 158 21 H 1S 0.00006 0.00012 -0.00010 -0.00021 0.00000 159 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 160 22 O 1S -0.33371 0.93494 -0.00006 -0.00003 0.00013 161 2S -0.00858 0.02428 0.00005 0.00011 0.00031 162 2PX -0.00005 0.00011 0.00010 -0.00010 0.00007 163 2PY 0.00032 -0.00082 0.00000 -0.00004 -0.00003 164 2PZ 0.00011 -0.00029 -0.00005 0.00003 -0.00003 165 3S -0.00467 0.01230 0.00094 -0.00008 -0.00324 166 3PX -0.00016 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4XZ 0.00783 104 4YZ 0.00693 105 14 H 1S 0.53316 106 2S 0.34212 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67631 110 2PY 0.53364 111 2PZ 0.77483 112 3S 0.44897 113 3PX 0.18879 114 3PY 0.10122 115 3PZ 0.28846 116 4XX 0.00762 117 4YY 0.00402 118 4ZZ 0.01050 119 4XY 0.02513 120 4XZ 0.01633 121 4YZ 0.01270 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60644 125 2PY 0.75457 126 2PZ 0.64392 127 3S 0.48907 128 3PX 0.27375 129 3PY 0.17607 130 3PZ 0.24778 131 4XX -0.00674 132 4YY 0.00492 133 4ZZ -0.00147 134 4XY 0.01211 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99220 138 2S 0.70368 139 2PX 0.60645 140 2PY 0.75458 141 2PZ 0.64391 142 3S 0.48907 143 3PX 0.27372 144 3PY 0.17607 145 3PZ 0.24780 146 4XX -0.00674 147 4YY 0.00492 148 4ZZ -0.00147 149 4XY 0.01211 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54105 153 2S 0.30637 154 19 H 1S 0.52886 155 2S 0.31107 156 20 H 1S 0.52886 157 2S 0.31107 158 21 H 1S 0.54065 159 2S 0.33334 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90461 163 2PY 0.96623 164 2PZ 1.04403 165 3S 1.01131 166 3PX 0.48632 167 3PY 0.56109 168 3PZ 0.60067 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00583 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90462 178 2PY 0.96625 179 2PZ 1.04401 180 3S 1.01130 181 3PX 0.48633 182 3PY 0.56110 183 3PZ 0.60065 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075081 0.329148 0.356914 0.368642 -0.028743 -0.035153 2 C 0.329148 5.075081 -0.028745 -0.035155 0.356907 0.368642 3 H 0.356914 -0.028745 0.625237 -0.043448 -0.011487 0.004710 4 H 0.368642 -0.035155 -0.043448 0.601472 0.004712 -0.010679 5 H -0.028743 0.356907 -0.011487 0.004712 0.625256 -0.043451 6 H -0.035153 0.368642 0.004710 -0.010679 -0.043451 0.601474 7 C -0.024796 -0.030120 0.003490 -0.005808 0.000899 0.001826 8 H 0.005622 -0.000116 -0.000185 -0.000064 0.000016 -0.000002 9 C 0.371233 -0.035088 -0.037705 -0.034291 0.001628 0.002207 10 H -0.053190 0.005215 -0.001213 -0.000541 -0.000165 -0.000109 11 C -0.030114 -0.024796 0.000899 0.001828 0.003489 -0.005804 12 H -0.000116 0.005622 0.000016 -0.000002 -0.000185 -0.000064 13 C -0.035093 0.371245 0.001630 0.002204 -0.037712 -0.034288 14 H 0.005215 -0.053192 -0.000165 -0.000109 -0.001210 -0.000543 15 C 0.000003 0.000003 -0.000011 0.000000 -0.000011 0.000000 16 C -0.008677 -0.016326 0.000464 0.000388 -0.005290 0.002106 17 C -0.016335 -0.008676 -0.005287 0.002107 0.000464 0.000388 18 H -0.000003 -0.000003 -0.000001 0.000000 -0.000001 0.000000 19 H 0.000178 -0.002068 -0.000510 0.000014 0.007914 -0.000275 20 H -0.002064 0.000177 0.007911 -0.000275 -0.000511 0.000014 21 H 0.000003 0.000003 0.000001 0.000000 0.000001 0.000000 22 O 0.000367 0.000172 0.000142 -0.000024 -0.000004 -0.000001 23 O 0.000172 0.000367 -0.000004 -0.000001 0.000142 -0.000024 7 8 9 10 11 12 1 C -0.024796 0.005622 0.371233 -0.053190 -0.030114 -0.000116 2 C -0.030120 -0.000116 -0.035088 0.005215 -0.024796 0.005622 3 H 0.003490 -0.000185 -0.037705 -0.001213 0.000899 0.000016 4 H -0.005808 -0.000064 -0.034291 -0.000541 0.001828 -0.000002 5 H 0.000899 0.000016 0.001628 -0.000165 0.003489 -0.000185 6 H 0.001826 -0.000002 0.002207 -0.000109 -0.005804 -0.000064 7 C 4.863762 0.366955 0.567552 -0.038391 0.513839 -0.050070 8 H 0.366955 0.612032 -0.049076 -0.007911 -0.050070 -0.007056 9 C 0.567552 -0.049076 4.996761 0.361729 -0.040453 0.005863 10 H -0.038391 -0.007911 0.361729 0.610152 0.007059 -0.000146 11 C 0.513839 -0.050070 -0.040453 0.007059 4.863714 0.366953 12 H -0.050070 -0.007056 0.005863 -0.000146 0.366953 0.612033 13 C -0.040452 0.005862 -0.023076 0.000197 0.567571 -0.049075 14 H 0.007059 -0.000146 0.000197 -0.000003 -0.038390 -0.007911 15 C 0.002094 0.000109 0.001062 -0.000074 0.002093 0.000109 16 C -0.027142 0.000247 -0.005098 0.000945 -0.014276 0.000046 17 C -0.014279 0.000046 0.108682 -0.008927 -0.027135 0.000247 18 H -0.000026 0.000088 0.000223 0.000003 -0.000027 0.000087 19 H 0.001156 0.000012 0.001566 -0.000045 -0.000242 -0.000105 20 H -0.000241 -0.000105 -0.025387 0.000006 0.001155 0.000012 21 H 0.000173 0.000002 -0.000104 0.000000 0.000173 0.000002 22 O 0.001623 0.000455 -0.020449 0.000695 0.002493 -0.000013 23 O 0.002497 -0.000013 -0.000064 -0.000014 0.001625 0.000455 13 14 15 16 17 18 1 C -0.035093 0.005215 0.000003 -0.008677 -0.016335 -0.000003 2 C 0.371245 -0.053192 0.000003 -0.016326 -0.008676 -0.000003 3 H 0.001630 -0.000165 -0.000011 0.000464 -0.005287 -0.000001 4 H 0.002204 -0.000109 0.000000 0.000388 0.002107 0.000000 5 H -0.037712 -0.001210 -0.000011 -0.005290 0.000464 -0.000001 6 H -0.034288 -0.000543 0.000000 0.002106 0.000388 0.000000 7 C -0.040452 0.007059 0.002094 -0.027142 -0.014279 -0.000026 8 H 0.005862 -0.000146 0.000109 0.000247 0.000046 0.000088 9 C -0.023076 0.000197 0.001062 -0.005098 0.108682 0.000223 10 H 0.000197 -0.000003 -0.000074 0.000945 -0.008927 0.000003 11 C 0.567571 -0.038390 0.002093 -0.014276 -0.027135 -0.000027 12 H -0.049075 -0.007911 0.000109 0.000046 0.000247 0.000087 13 C 4.996729 0.361727 0.001062 0.108676 -0.005098 0.000223 14 H 0.361727 0.610159 -0.000074 -0.008924 0.000944 0.000003 15 C 0.001062 -0.000074 4.653407 -0.062517 -0.062514 0.370049 16 C 0.108676 -0.008924 -0.062517 4.925832 0.511383 0.005087 17 C -0.005098 0.000944 -0.062514 0.511383 4.925835 0.005085 18 H 0.000223 0.000003 0.370049 0.005087 0.005085 0.603064 19 H -0.025384 0.000007 0.005511 0.363412 -0.045552 -0.000316 20 H 0.001566 -0.000045 0.005511 -0.045551 0.363411 -0.000316 21 H -0.000104 0.000000 0.344922 0.005053 0.005054 -0.067643 22 O -0.000062 -0.000014 0.265663 -0.040899 0.232648 -0.034079 23 O -0.020440 0.000694 0.265678 0.232650 -0.040898 -0.034080 19 20 21 22 23 1 C 0.000178 -0.002064 0.000003 0.000367 0.000172 2 C -0.002068 0.000177 0.000003 0.000172 0.000367 3 H -0.000510 0.007911 0.000001 0.000142 -0.000004 4 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 5 H 0.007914 -0.000511 0.000001 -0.000004 0.000142 6 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 7 C 0.001156 -0.000241 0.000173 0.001623 0.002497 8 H 0.000012 -0.000105 0.000002 0.000455 -0.000013 9 C 0.001566 -0.025387 -0.000104 -0.020449 -0.000064 10 H -0.000045 0.000006 0.000000 0.000695 -0.000014 11 C -0.000242 0.001155 0.000173 0.002493 0.001625 12 H -0.000105 0.000012 0.000002 -0.000013 0.000455 13 C -0.025384 0.001566 -0.000104 -0.000062 -0.020440 14 H 0.000007 -0.000045 0.000000 -0.000014 0.000694 15 C 0.005511 0.005511 0.344922 0.265663 0.265678 16 C 0.363412 -0.045551 0.005053 -0.040899 0.232650 17 C -0.045552 0.363411 0.005054 0.232648 -0.040898 18 H -0.000316 -0.000316 -0.067643 -0.034079 -0.034080 19 H 0.566949 -0.000242 0.000722 0.002094 -0.034865 20 H -0.000242 0.566957 0.000721 -0.034867 0.002095 21 H 0.000722 0.000721 0.685960 -0.050473 -0.050474 22 O 0.002094 -0.034867 -0.050473 8.198892 -0.046018 23 O -0.034865 0.002095 -0.050474 -0.046018 8.198850 Mulliken charges: 1 1 C -0.278293 2 C -0.278295 3 H 0.127347 4 H 0.149029 5 H 0.127343 6 H 0.149025 7 C -0.101599 8 H 0.123299 9 C -0.147910 10 H 0.124728 11 C -0.101584 12 H 0.123299 13 C -0.147906 14 H 0.124721 15 C 0.207922 16 C 0.078410 17 C 0.078408 18 H 0.152580 19 H 0.160070 20 H 0.160066 21 H 0.126012 22 O -0.478343 23 O -0.478329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001917 2 C -0.001927 7 C 0.021700 9 C -0.023182 11 C 0.021715 13 C -0.023185 15 C 0.486514 16 C 0.238480 17 C 0.238474 22 O -0.478343 23 O -0.478329 Electronic spatial extent (au): = 1485.1552 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0841 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5573 YY= -66.3030 ZZ= -62.1438 XY= 0.0004 XZ= -2.8240 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4441 YY= -2.3016 ZZ= 1.8575 XY= 0.0004 XZ= -2.8240 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7703 YYY= -0.0006 ZZZ= -0.9032 XYY= 4.0792 XXY= -0.0010 XXZ= 0.4497 XZZ= -11.0205 YZZ= -0.0008 YYZ= -2.8064 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8870 YYYY= -453.5184 ZZZZ= -374.8183 XXXY= 0.0041 XXXZ= -18.8587 YYYX= -0.0017 YYYZ= -0.0002 ZZZX= -10.3962 ZZZY= -0.0019 XXYY= -281.2196 XXZZ= -255.2246 YYZZ= -134.5002 XXYZ= 0.0025 YYXZ= -1.1863 ZZXY= 0.0004 N-N= 6.491474320703D+02 E-N=-2.463402644377D+03 KE= 4.958692976895D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026240 2 O -19.168143 29.026379 3 O -10.286020 15.888299 4 O -10.237378 15.880866 5 O -10.236770 15.892190 6 O -10.185784 15.881676 7 O -10.185614 15.887770 8 O -10.184998 15.891264 9 O -10.184983 15.885152 10 O -10.169178 15.876564 11 O -10.168689 15.886139 12 O -1.102113 2.290465 13 O -1.006406 2.783781 14 O -0.830583 1.393775 15 O -0.761098 1.732924 16 O -0.735993 1.473514 17 O -0.729959 1.511907 18 O -0.641462 1.871425 19 O -0.607849 1.696376 20 O -0.606734 1.505511 21 O -0.585295 1.405903 22 O -0.528809 1.344197 23 O -0.500670 1.235665 24 O -0.494693 0.988527 25 O -0.470843 1.372463 26 O -0.453093 1.129691 27 O -0.451443 1.558052 28 O -0.439883 1.455840 29 O -0.408474 1.373781 30 O -0.397518 1.222884 31 O -0.388483 1.335149 32 O -0.379529 1.738134 33 O -0.362684 1.577473 34 O -0.351211 2.030117 35 O -0.345826 1.372132 36 O -0.328497 2.080089 37 O -0.322521 1.474783 38 O -0.317248 1.376127 39 O -0.274648 1.485724 40 O -0.196483 1.364454 41 O -0.190519 1.731245 42 V -0.004620 1.485928 43 V 0.015431 1.609499 44 V 0.081002 0.915249 45 V 0.109309 1.687704 46 V 0.112676 1.183765 47 V 0.119653 0.934088 48 V 0.130578 1.027785 49 V 0.133833 1.168505 50 V 0.145668 1.769720 51 V 0.154506 1.476280 52 V 0.169648 1.340531 53 V 0.171650 1.166036 54 V 0.175193 1.480643 55 V 0.180017 1.673927 56 V 0.197234 1.280023 57 V 0.202999 1.210218 58 V 0.212511 2.247442 59 V 0.242897 1.377345 60 V 0.243185 1.426384 61 V 0.247893 1.298387 62 V 0.305768 1.659868 63 V 0.317430 1.461580 64 V 0.328669 1.784433 65 V 0.375846 2.420523 66 V 0.435524 1.974859 67 V 0.470781 1.836077 68 V 0.482678 1.849494 69 V 0.487319 1.723719 70 V 0.505737 1.943646 71 V 0.530410 2.088819 72 V 0.534101 2.109038 73 V 0.546823 2.682778 74 V 0.570172 2.010589 75 V 0.573647 2.105165 76 V 0.582498 1.892954 77 V 0.582920 2.333124 78 V 0.605968 2.037514 79 V 0.626450 1.941505 80 V 0.646685 2.544745 81 V 0.651716 2.585744 82 V 0.680283 2.396469 83 V 0.691770 2.207434 84 V 0.725479 2.419985 85 V 0.738150 2.502926 86 V 0.747096 2.102203 87 V 0.763058 2.595437 88 V 0.804860 2.689972 89 V 0.813023 2.493318 90 V 0.824741 2.636278 91 V 0.835675 2.550318 92 V 0.847819 2.543885 93 V 0.849115 2.717487 94 V 0.859120 2.467514 95 V 0.866605 2.758924 96 V 0.882305 2.477166 97 V 0.888054 2.763387 98 V 0.891083 2.716575 99 V 0.897252 2.421025 100 V 0.904019 2.640384 101 V 0.919498 2.645906 102 V 0.950555 2.581713 103 V 0.962274 2.723175 104 V 0.973371 2.502612 105 V 0.985601 2.701944 106 V 1.011350 2.626764 107 V 1.053437 2.444076 108 V 1.076127 2.863395 109 V 1.120424 2.670347 110 V 1.129676 2.448727 111 V 1.140317 2.491337 112 V 1.148113 2.912330 113 V 1.199613 2.731577 114 V 1.202989 2.410039 115 V 1.251522 2.443011 116 V 1.289970 2.614880 117 V 1.314320 3.088060 118 V 1.329331 2.513770 119 V 1.399913 2.550920 120 V 1.415032 2.593782 121 V 1.441397 2.613829 122 V 1.462975 2.614749 123 V 1.486726 2.665709 124 V 1.533138 2.751275 125 V 1.563883 2.815521 126 V 1.584148 2.784684 127 V 1.628997 2.826458 128 V 1.644033 2.794682 129 V 1.679840 2.875055 130 V 1.732431 2.883901 131 V 1.746845 2.873352 132 V 1.759799 3.108726 133 V 1.792168 3.008148 134 V 1.857995 3.081150 135 V 1.870889 3.167643 136 V 1.893820 3.375196 137 V 1.898635 3.266007 138 V 1.944172 3.272831 139 V 1.961286 3.454033 140 V 1.963136 3.439993 141 V 1.988869 3.731211 142 V 2.013174 3.677532 143 V 2.015464 3.676420 144 V 2.023240 3.500493 145 V 2.059268 3.569056 146 V 2.077819 3.498419 147 V 2.098812 3.469724 148 V 2.113561 3.535470 149 V 2.181218 3.674467 150 V 2.183710 3.631523 151 V 2.237849 3.551364 152 V 2.261896 3.625847 153 V 2.278242 3.580986 154 V 2.279632 3.533986 155 V 2.316287 3.724507 156 V 2.318616 3.591504 157 V 2.372401 3.754122 158 V 2.414593 3.847202 159 V 2.448605 3.809409 160 V 2.459894 3.794909 161 V 2.464061 3.874397 162 V 2.482329 3.840156 163 V 2.510894 4.035277 164 V 2.550400 3.953428 165 V 2.590775 4.382831 166 V 2.633654 4.414816 167 V 2.648749 4.252935 168 V 2.674129 4.230541 169 V 2.691907 4.389541 170 V 2.701515 4.314812 171 V 2.754765 4.306850 172 V 2.767578 4.287578 173 V 2.803461 4.638556 174 V 2.888689 4.501865 175 V 2.896757 4.660097 176 V 2.943394 4.756897 177 V 3.132757 4.935414 178 V 3.137584 4.878516 179 V 4.011868 10.923858 180 V 4.124329 10.774104 181 V 4.127733 10.127359 182 V 4.223118 10.317890 183 V 4.288365 10.231845 184 V 4.360765 10.435644 185 V 4.379913 10.329778 186 V 4.448625 10.394581 187 V 4.509003 10.502706 188 V 4.603260 10.567482 189 V 4.870961 11.529693 Total kinetic energy from orbitals= 4.958692976895D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RB3LYP|6-31G(d)|C9H12O2|ST4215|17-O ct-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,2.115606401,0.7791190493,-0.6076722892|C,2.1156176225,-0.778541662 7,-0.6082530675|H,1.9445393972,1.1724268376,-1.6187860389|H,3.11284613 62,1.1400659427,-0.3205748901|H,1.9442610266,-1.1711096714,-1.61960801 68|H,3.1129505378,-1.1396865854,-0.3217292729|C,0.785066301,0.70528411 69,1.5293501109|H,0.3181675564,1.2446274157,2.3496255921|C,1.107668983 4,1.3663112502,0.3584398805|H,0.9701407183,2.4452542557,0.3062022904|C ,0.785251195,-0.7061513,1.5289727668|H,0.3185155507,-1.2460548821,2.34 89724441|C,1.1079578549,-1.366473984,0.3576971994|H,0.9706724455,-2.44 54206174,0.3048816573|C,-2.5787625942,-0.0000180775,0.1736164559|C,-0. 7165948711,-0.691555687,-0.8713362399|C,-0.7165699781,0.6918445873,-0. 8710907337|H,-2.8771728043,-0.0001464212,1.2256824668|H,-0.3886570172, -1.3459689361,-1.667346512|H,-0.3885490595,1.3464937434,-1.6668739163| H,-3.4675683892,0.0000472936,-0.4821331066|O,-1.7804988214,1.144091526 1,-0.0941786621|O,-1.7804691916,-1.1439971937,-0.0944681182||Version=E M64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=8.016e-009|RMSF=2.274e- 006|Dipole=0.0623491,0.0000329,-0.4249118|Quadrupole=0.4504814,-1.7112 001,1.2607187,0.0005579,-2.1260638,-0.0003131|PG=C01 [X(C9H12O2)]||@ BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 28 minutes 26.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 17:18:26 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq2_631G(d).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.115606401,0.7791190493,-0.6076722892 C,0,2.1156176225,-0.7785416627,-0.6082530675 H,0,1.9445393972,1.1724268376,-1.6187860389 H,0,3.1128461362,1.1400659427,-0.3205748901 H,0,1.9442610266,-1.1711096714,-1.6196080168 H,0,3.1129505378,-1.1396865854,-0.3217292729 C,0,0.785066301,0.7052841169,1.5293501109 H,0,0.3181675564,1.2446274157,2.3496255921 C,0,1.1076689834,1.3663112502,0.3584398805 H,0,0.9701407183,2.4452542557,0.3062022904 C,0,0.785251195,-0.7061513,1.5289727668 H,0,0.3185155507,-1.2460548821,2.3489724441 C,0,1.1079578549,-1.366473984,0.3576971994 H,0,0.9706724455,-2.4454206174,0.3048816573 C,0,-2.5787625942,-0.0000180775,0.1736164559 C,0,-0.7165948711,-0.691555687,-0.8713362399 C,0,-0.7165699781,0.6918445873,-0.8710907337 H,0,-2.8771728043,-0.0001464212,1.2256824668 H,0,-0.3886570172,-1.3459689361,-1.667346512 H,0,-0.3885490595,1.3464937434,-1.6668739163 H,0,-3.4675683892,0.0000472936,-0.4821331066 O,0,-1.7804988214,1.1440915261,-0.0941786621 O,0,-1.7804691916,-1.1439971937,-0.0944681182 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5577 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0987 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.5146 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0983 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0987 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.5146 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0871 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.3828 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.4114 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0889 calculate D2E/DX2 analytically ! ! R12 R(9,17) 2.301 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0871 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.3828 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(13,16) 2.3011 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0936 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1045 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4205 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4205 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.9625 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.1842 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 112.8253 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 105.3242 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 110.1654 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 108.0575 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 110.9631 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 109.1841 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 112.8255 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 105.3233 calculate D2E/DX2 analytically ! ! A11 A(5,2,13) 110.1642 calculate D2E/DX2 analytically ! ! A12 A(6,2,13) 108.0587 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 120.1313 calculate D2E/DX2 analytically ! ! A14 A(8,7,11) 119.762 calculate D2E/DX2 analytically ! ! A15 A(9,7,11) 118.541 calculate D2E/DX2 analytically ! ! A16 A(1,9,7) 120.6672 calculate D2E/DX2 analytically ! ! A17 A(1,9,10) 115.9492 calculate D2E/DX2 analytically ! ! A18 A(1,9,17) 94.1929 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 119.0006 calculate D2E/DX2 analytically ! ! A20 A(7,9,17) 97.3189 calculate D2E/DX2 analytically ! ! A21 A(10,9,17) 99.4781 calculate D2E/DX2 analytically ! ! A22 A(7,11,12) 119.762 calculate D2E/DX2 analytically ! ! A23 A(7,11,13) 118.5414 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 120.1306 calculate D2E/DX2 analytically ! ! A25 A(2,13,11) 120.6706 calculate D2E/DX2 analytically ! ! A26 A(2,13,14) 115.9479 calculate D2E/DX2 analytically ! ! A27 A(2,13,16) 94.1881 calculate D2E/DX2 analytically ! ! A28 A(11,13,14) 119.0007 calculate D2E/DX2 analytically ! ! A29 A(11,13,16) 97.314 calculate D2E/DX2 analytically ! ! A30 A(14,13,16) 99.4824 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.5839 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.5603 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.5616 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.8905 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.8905 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 107.292 calculate D2E/DX2 analytically ! ! A37 A(13,16,17) 107.0493 calculate D2E/DX2 analytically ! ! A38 A(13,16,19) 88.5794 calculate D2E/DX2 analytically ! ! A39 A(13,16,23) 102.2662 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 127.2488 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 108.9501 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 116.4624 calculate D2E/DX2 analytically ! ! A43 A(9,17,16) 107.0515 calculate D2E/DX2 analytically ! ! A44 A(9,17,20) 88.584 calculate D2E/DX2 analytically ! ! A45 A(9,17,22) 102.2606 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 127.2464 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 108.9519 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 116.4617 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 105.8359 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 105.8374 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -0.0167 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 115.6372 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) -124.1945 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) -115.6715 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) -0.0175 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,13) 120.1508 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,5) 124.1619 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,6) -120.1841 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,13) -0.0158 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,7) 31.5519 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,10) -172.184 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,17) -69.5161 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,7) 156.1674 calculate D2E/DX2 analytically ! ! D14 D(3,1,9,10) -47.5686 calculate D2E/DX2 analytically ! ! D15 D(3,1,9,17) 55.0994 calculate D2E/DX2 analytically ! ! D16 D(4,1,9,7) -89.2595 calculate D2E/DX2 analytically ! ! D17 D(4,1,9,10) 67.0046 calculate D2E/DX2 analytically ! ! D18 D(4,1,9,17) 169.6725 calculate D2E/DX2 analytically ! ! D19 D(1,2,13,11) -31.5281 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) 172.2021 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,16) 69.5319 calculate D2E/DX2 analytically ! ! D22 D(5,2,13,11) -156.1436 calculate D2E/DX2 analytically ! ! D23 D(5,2,13,14) 47.5866 calculate D2E/DX2 analytically ! ! D24 D(5,2,13,16) -55.0836 calculate D2E/DX2 analytically ! ! D25 D(6,2,13,11) 89.2842 calculate D2E/DX2 analytically ! ! D26 D(6,2,13,14) -66.9856 calculate D2E/DX2 analytically ! ! D27 D(6,2,13,16) -169.6558 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,1) 161.0094 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) 5.455 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,17) -99.6756 calculate D2E/DX2 analytically ! ! D31 D(11,7,9,1) -33.2883 calculate D2E/DX2 analytically ! ! D32 D(11,7,9,10) 171.1573 calculate D2E/DX2 analytically ! ! D33 D(11,7,9,17) 66.0266 calculate D2E/DX2 analytically ! ! D34 D(8,7,11,12) -0.0015 calculate D2E/DX2 analytically ! ! D35 D(8,7,11,13) 165.7531 calculate D2E/DX2 analytically ! ! D36 D(9,7,11,12) -165.7579 calculate D2E/DX2 analytically ! ! D37 D(9,7,11,13) -0.0033 calculate D2E/DX2 analytically ! ! D38 D(1,9,17,16) 64.5841 calculate D2E/DX2 analytically ! ! D39 D(1,9,17,20) -64.1484 calculate D2E/DX2 analytically ! ! D40 D(1,9,17,22) 179.0587 calculate D2E/DX2 analytically ! ! D41 D(7,9,17,16) -57.0865 calculate D2E/DX2 analytically ! ! D42 D(7,9,17,20) 174.181 calculate D2E/DX2 analytically ! ! D43 D(7,9,17,22) 57.3881 calculate D2E/DX2 analytically ! ! D44 D(10,9,17,16) -178.2183 calculate D2E/DX2 analytically ! ! D45 D(10,9,17,20) 53.0492 calculate D2E/DX2 analytically ! ! D46 D(10,9,17,22) -63.7437 calculate D2E/DX2 analytically ! ! D47 D(7,11,13,2) 33.2849 calculate D2E/DX2 analytically ! ! D48 D(7,11,13,14) -171.155 calculate D2E/DX2 analytically ! ! D49 D(7,11,13,16) -66.0222 calculate D2E/DX2 analytically ! ! D50 D(12,11,13,2) -161.0145 calculate D2E/DX2 analytically ! ! D51 D(12,11,13,14) -5.4544 calculate D2E/DX2 analytically ! ! D52 D(12,11,13,16) 99.6784 calculate D2E/DX2 analytically ! ! D53 D(2,13,16,17) -64.5674 calculate D2E/DX2 analytically ! ! D54 D(2,13,16,19) 64.1655 calculate D2E/DX2 analytically ! ! D55 D(2,13,16,23) -179.0415 calculate D2E/DX2 analytically ! ! D56 D(11,13,16,17) 57.105 calculate D2E/DX2 analytically ! ! D57 D(11,13,16,19) -174.1622 calculate D2E/DX2 analytically ! ! D58 D(11,13,16,23) -57.3692 calculate D2E/DX2 analytically ! ! D59 D(14,13,16,17) 178.2367 calculate D2E/DX2 analytically ! ! D60 D(14,13,16,19) -53.0304 calculate D2E/DX2 analytically ! ! D61 D(14,13,16,23) 63.7626 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 136.1411 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -102.1683 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) 17.2755 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -136.144 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 102.1646 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) -17.2793 calculate D2E/DX2 analytically ! ! D68 D(13,16,17,9) -0.0105 calculate D2E/DX2 analytically ! ! D69 D(13,16,17,20) 101.5692 calculate D2E/DX2 analytically ! ! D70 D(13,16,17,22) -109.8981 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,9) -101.5832 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0035 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 148.5292 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,9) 109.8817 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -148.5386 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0059 calculate D2E/DX2 analytically ! ! D77 D(13,16,23,15) 123.8046 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) 10.7325 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -141.6136 calculate D2E/DX2 analytically ! ! D80 D(9,17,22,15) -123.7955 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) -10.7229 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 141.6205 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.115606 0.779119 -0.607672 2 6 0 2.115618 -0.778542 -0.608253 3 1 0 1.944539 1.172427 -1.618786 4 1 0 3.112846 1.140066 -0.320575 5 1 0 1.944261 -1.171110 -1.619608 6 1 0 3.112951 -1.139687 -0.321729 7 6 0 0.785066 0.705284 1.529350 8 1 0 0.318168 1.244627 2.349626 9 6 0 1.107669 1.366311 0.358440 10 1 0 0.970141 2.445254 0.306202 11 6 0 0.785251 -0.706151 1.528973 12 1 0 0.318516 -1.246055 2.348972 13 6 0 1.107958 -1.366474 0.357697 14 1 0 0.970672 -2.445421 0.304882 15 6 0 -2.578763 -0.000018 0.173616 16 6 0 -0.716595 -0.691556 -0.871336 17 6 0 -0.716570 0.691845 -0.871091 18 1 0 -2.877173 -0.000146 1.225682 19 1 0 -0.388657 -1.345969 -1.667347 20 1 0 -0.388549 1.346494 -1.666874 21 1 0 -3.467568 0.000047 -0.482133 22 8 0 -1.780499 1.144092 -0.094179 23 8 0 -1.780469 -1.143997 -0.094468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557661 0.000000 3 H 1.098320 2.203797 0.000000 4 H 1.098724 2.181348 1.746809 0.000000 5 H 2.203807 1.098322 2.343537 2.897345 0.000000 6 H 2.181347 1.098724 2.897138 2.279753 1.746800 7 C 2.518462 2.922576 3.387235 3.004965 3.844545 8 H 3.491861 4.009125 4.289358 3.866669 4.922883 9 C 1.514630 2.559463 2.155775 2.129080 3.324314 10 H 2.218843 3.541357 2.505019 2.586030 4.211383 11 C 2.922520 2.518501 3.844657 3.499578 3.387189 12 H 4.009066 3.491894 4.923019 4.541843 4.289323 13 C 2.559465 1.514630 3.324511 3.280606 2.155761 14 H 3.541368 2.218829 4.211619 4.223247 2.505076 15 C 4.822299 4.822305 5.004757 5.825670 5.004483 16 C 3.202150 2.845735 3.333879 4.280513 2.805359 17 C 2.845739 3.201938 2.805621 3.894663 3.333301 18 H 5.375527 5.375609 5.719689 6.290574 5.719533 19 H 3.451122 2.777597 3.433436 4.500521 2.339949 20 H 2.777520 3.450696 2.340067 3.756980 3.432574 21 H 5.638666 5.638623 5.653085 6.680389 5.652730 22 O 3.946710 4.374987 4.025064 4.898581 4.643375 23 O 4.375061 3.946774 4.643819 5.404869 4.024972 6 7 8 9 10 6 H 0.000000 7 C 3.499922 0.000000 8 H 4.542235 1.087078 0.000000 9 C 3.280824 1.382773 2.145446 0.000000 10 H 4.223474 2.134910 2.458079 1.088926 0.000000 11 C 3.005201 1.411435 2.167297 2.401916 3.385367 12 H 3.866889 2.167297 2.490682 3.377786 4.268874 13 C 2.129096 2.401918 3.377780 2.732785 3.814566 14 H 2.585911 3.385367 4.268863 3.814569 4.890675 15 C 5.825788 3.694700 3.830974 3.935835 4.311804 16 C 3.894651 3.157442 3.897965 3.012491 3.751167 17 C 4.280366 2.831468 3.427720 2.300978 2.702861 18 H 6.290836 3.741903 3.608727 4.300963 4.650511 19 H 3.756926 3.975441 4.831858 3.701252 4.484930 20 H 4.500112 3.464732 4.079472 2.518126 2.635591 21 H 6.680416 4.756924 4.888725 4.848303 5.127745 22 O 5.404930 3.067657 3.222838 2.931852 3.069096 23 O 4.898696 3.555081 4.010411 3.853325 4.539727 11 12 13 14 15 11 C 0.000000 12 H 1.087078 0.000000 13 C 1.382770 2.145436 0.000000 14 H 2.134909 2.458067 1.088927 0.000000 15 C 3.694889 3.831319 3.936114 4.312275 0.000000 16 C 2.831473 3.427727 2.301093 2.703036 2.244509 17 C 3.157557 3.898162 3.012557 3.751284 2.244515 18 H 3.742162 3.609223 4.301339 4.651145 1.093568 19 H 3.464662 4.079325 2.518150 2.635575 3.161849 20 H 3.975499 4.832005 3.701164 4.484854 3.161888 21 H 4.757072 4.889004 4.848519 5.128127 1.104529 22 O 3.555431 4.010941 3.853610 4.540131 1.420537 23 O 3.067603 3.222818 2.932057 3.069522 1.420503 16 17 18 19 20 16 C 0.000000 17 C 1.383400 0.000000 18 H 3.089277 3.089258 0.000000 19 H 1.081403 2.212292 4.046426 0.000000 20 H 2.212270 1.081404 4.046427 2.692463 0.000000 21 H 2.863154 2.863191 1.806987 3.563171 3.563269 22 O 2.259528 1.392862 2.062525 3.257680 2.109943 23 O 1.392859 2.259500 2.062511 2.109948 3.257675 21 22 23 21 H 0.000000 22 O 2.074982 0.000000 23 O 2.074952 2.288089 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082734 0.779057 -0.707175 2 6 0 2.082747 -0.778604 -0.707567 3 1 0 1.882955 1.172240 -1.713058 4 1 0 3.087736 1.140047 -0.448618 5 1 0 1.882682 -1.171296 -1.713588 6 1 0 3.087835 -1.139706 -0.449500 7 6 0 0.813553 0.705469 1.466858 8 1 0 0.370181 1.244907 2.300024 9 6 0 1.102693 1.366357 0.287161 10 1 0 0.963720 2.445292 0.238728 11 6 0 0.813744 -0.705967 1.466646 12 1 0 0.370541 -1.245775 2.299662 13 6 0 1.102994 -1.366428 0.286741 14 1 0 0.964274 -2.445383 0.237984 15 6 0 -2.587489 -0.000027 0.207492 16 6 0 -0.755806 -0.691675 -0.889950 17 6 0 -0.755791 0.691726 -0.889873 18 1 0 -2.855837 -0.000030 1.267625 19 1 0 -0.450648 -1.346181 -1.694892 20 1 0 -0.450559 1.346281 -1.694748 21 1 0 -3.494597 -0.000049 -0.422696 22 8 0 -1.797184 1.144057 -0.083051 23 8 0 -1.797135 -1.144031 -0.083065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534307 0.9990652 0.9274391 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.935796339321 1.472203660870 -1.336366162257 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.935796339321 1.472203660870 -1.336366162257 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.935796339321 1.472203660870 -1.336366162257 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.935796339321 1.472203660870 -1.336366162257 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.935822108881 -1.471348603785 -1.337108295555 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 3.935822108881 -1.471348603785 -1.337108295555 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 3.935822108881 -1.471348603785 -1.337108295555 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.935822108881 -1.471348603785 -1.337108295555 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 3.558269603562 2.215213485902 -3.237209857006 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 3.558269603562 2.215213485902 -3.237209857006 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 5.834975114450 2.154376561765 -0.847765547634 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 5.834975114450 2.154376561765 -0.847765547634 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 3.557753438886 -2.213428858654 -3.238212655575 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 3.557753438886 -2.213428858654 -3.238212655575 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 5.835162648047 -2.153731597884 -0.849431390632 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 5.835162648047 -2.153731597884 -0.849431390632 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 17 S 6 bf 39 - 39 1.537391608647 1.333142907319 2.771959912204 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 18 SP 3 bf 40 - 43 1.537391608647 1.333142907319 2.771959912204 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 19 SP 1 bf 44 - 47 1.537391608647 1.333142907319 2.771959912204 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 20 D 1 bf 48 - 53 1.537391608647 1.333142907319 2.771959912204 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 0.699541191652 2.352534019915 4.346415273224 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 0.699541191652 2.352534019915 4.346415273224 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 23 S 6 bf 56 - 56 2.083787306961 2.582040544729 0.542655723615 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 24 SP 3 bf 57 - 60 2.083787306961 2.582040544729 0.542655723615 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 25 SP 1 bf 61 - 64 2.083787306961 2.582040544729 0.542655723615 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 26 D 1 bf 65 - 70 2.083787306961 2.582040544729 0.542655723615 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 1.821167621862 4.620933103766 0.451131128368 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 1.821167621862 4.620933103766 0.451131128368 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 1.537753018261 -1.334083548483 2.771559341455 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 30 SP 3 bf 74 - 77 1.537753018261 -1.334083548483 2.771559341455 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 31 SP 1 bf 78 - 81 1.537753018261 -1.334083548483 2.771559341455 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 1.537753018261 -1.334083548483 2.771559341455 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 0.700220668124 -2.354173516008 4.345731287162 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 0.700220668124 -2.354173516008 4.345731287162 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 2.084355852991 -2.582175254893 0.541861053069 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 36 SP 3 bf 91 - 94 2.084355852991 -2.582175254893 0.541861053069 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 37 SP 1 bf 95 - 98 2.084355852991 -2.582175254893 0.541861053069 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 2.084355852991 -2.582175254893 0.541861053069 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.822213435808 -4.621103236748 0.449724208305 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.822213435808 -4.621103236748 0.449724208305 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.889645593263 -0.000050725492 0.392103914490 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.889645593263 -0.000050725492 0.392103914490 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.889645593263 -0.000050725492 0.392103914490 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.889645593263 -0.000050725492 0.392103914490 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.428266837945 -1.307075813086 -1.681762289344 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.428266837945 -1.307075813086 -1.681762289344 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.428266837945 -1.307075813086 -1.681762289344 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.428266837945 -1.307075813086 -1.681762289344 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.428238414092 1.307171874822 -1.681615638847 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -1.428238414092 1.307171874822 -1.681615638847 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -1.428238414092 1.307171874822 -1.681615638847 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.428238414092 1.307171874822 -1.681615638847 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -5.396749433105 -0.000057452552 2.395464097470 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -5.396749433105 -0.000057452552 2.395464097470 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.851600423523 -2.543914354450 -3.202881884464 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.851600423523 -2.543914354450 -3.202881884464 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.851432973481 2.544102805265 -3.202609532747 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.851432973481 2.544102805265 -3.202609532747 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.603831752019 -0.000091885799 -0.798780238571 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.603831752019 -0.000091885799 -0.798780238571 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.396185342933 2.161954958098 -0.156943211871 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.396185342933 2.161954958098 -0.156943211871 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.396185342933 2.161954958098 -0.156943211871 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.396185342933 2.161954958098 -0.156943211871 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.396092341922 -2.161906123913 -0.156969318239 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.396092341922 -2.161906123913 -0.156969318239 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.396092341922 -2.161906123913 -0.156969318239 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.396092341922 -2.161906123913 -0.156969318239 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1474320703 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq2_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586538 A.U. after 1 cycles NFock= 1 Conv=0.49D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.72D-13 9.24D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.24D-16 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 409 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81302 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86661 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01135 Alpha virt. eigenvalues -- 1.05344 1.07613 1.12042 1.12968 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31432 1.32933 1.39991 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53314 1.56388 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67984 1.73243 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85800 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02324 2.05927 2.07782 Alpha virt. eigenvalues -- 2.09881 2.11356 2.18122 2.18371 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27824 2.27963 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55040 2.59078 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76758 2.80346 2.88869 2.89676 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01187 4.12433 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28837 4.36076 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00007 0.00005 2 2S -0.00007 0.00011 -0.00005 -0.00009 0.00007 3 2PX 0.00002 0.00000 0.00004 0.00013 -0.00014 4 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 5 2PZ 0.00001 -0.00002 0.00000 0.00005 0.00002 6 3S 0.00054 -0.00079 0.00003 0.00021 0.00052 7 3PX -0.00030 0.00036 -0.00022 -0.00031 0.00031 8 3PY -0.00017 0.00000 -0.00017 0.00004 -0.00019 9 3PZ 0.00007 -0.00016 0.00006 -0.00029 0.00052 10 4XX -0.00001 0.00001 -0.00002 -0.00005 0.00006 11 4YY -0.00001 0.00003 -0.00003 -0.00005 0.00005 12 4ZZ -0.00001 0.00002 -0.00002 -0.00003 0.00003 13 4XY 0.00001 0.00001 0.00000 -0.00003 -0.00001 14 4XZ -0.00001 0.00003 -0.00002 0.00002 -0.00001 15 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 16 2 C 1S 0.00002 0.00000 -0.00002 -0.00007 -0.00005 17 2S 0.00013 0.00002 -0.00005 -0.00009 -0.00007 18 2PX -0.00001 0.00001 0.00004 0.00013 0.00014 19 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 20 2PZ -0.00002 -0.00001 0.00000 0.00005 -0.00002 21 3S -0.00096 -0.00008 0.00003 0.00021 -0.00052 22 3PX 0.00047 0.00000 -0.00022 -0.00031 -0.00031 23 3PY -0.00011 0.00013 0.00017 -0.00004 -0.00019 24 3PZ -0.00017 -0.00005 0.00006 -0.00029 -0.00052 25 4XX 0.00001 -0.00001 -0.00002 -0.00005 -0.00006 26 4YY 0.00002 0.00001 -0.00003 -0.00005 -0.00004 27 4ZZ 0.00002 0.00000 -0.00002 -0.00003 -0.00003 28 4XY 0.00000 -0.00001 0.00000 0.00003 -0.00001 29 4XZ 0.00003 0.00001 -0.00002 0.00002 0.00001 30 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 31 3 H 1S -0.00004 0.00005 -0.00002 -0.00003 0.00004 32 2S 0.00002 -0.00002 0.00007 -0.00036 0.00027 33 4 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 34 2S 0.00008 -0.00006 0.00011 0.00031 -0.00036 35 5 H 1S 0.00007 0.00000 -0.00002 -0.00003 -0.00004 36 2S -0.00003 0.00000 0.00007 -0.00036 -0.00027 37 6 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 38 2S -0.00010 0.00002 0.00011 0.00031 0.00036 39 7 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 40 2S -0.00007 0.00005 -0.00003 -0.00021 0.00032 41 2PX 0.00003 -0.00006 0.00004 0.00009 -0.00005 42 2PY -0.00001 0.00001 0.00001 0.00005 0.00003 43 2PZ 0.00001 -0.00003 -0.00004 0.00014 -0.00014 44 3S 0.00083 -0.00050 0.00056 0.00021 -0.00042 45 3PX -0.00008 0.00006 -0.00004 -0.00015 0.00041 46 3PY -0.00025 0.00015 0.00012 -0.00018 0.00110 47 3PZ -0.00025 0.00022 -0.00013 -0.00010 -0.00054 48 4XX -0.00005 0.00007 -0.00003 -0.00015 0.00015 49 4YY -0.00002 0.00005 -0.00001 -0.00013 0.00013 50 4ZZ -0.00002 0.00003 0.00000 -0.00014 0.00013 51 4XY 0.00002 0.00000 -0.00001 0.00004 -0.00008 52 4XZ 0.00000 0.00002 -0.00002 0.00003 -0.00002 53 4YZ 0.00001 -0.00001 0.00000 -0.00004 -0.00001 54 8 H 1S -0.00003 0.00003 -0.00003 0.00005 0.00002 55 2S 0.00004 -0.00004 -0.00005 -0.00014 0.00013 56 9 C 1S 0.00001 -0.00002 0.00003 -0.00009 0.00025 57 2S 0.00005 -0.00012 0.00008 -0.00040 0.00093 58 2PX 0.00001 -0.00005 -0.00004 0.00006 -0.00005 59 2PY 0.00001 0.00001 -0.00004 0.00007 -0.00013 60 2PZ -0.00001 0.00003 0.00002 -0.00002 0.00005 61 3S -0.00055 0.00088 -0.00054 0.00143 -0.00418 62 3PX 0.00003 0.00014 0.00018 -0.00077 0.00116 63 3PY 0.00025 -0.00034 0.00038 -0.00028 0.00133 64 3PZ 0.00001 -0.00032 -0.00029 -0.00005 -0.00027 65 4XX -0.00002 0.00003 0.00004 -0.00002 0.00012 66 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 67 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 68 4XY 0.00000 -0.00001 -0.00002 0.00008 -0.00014 69 4XZ 0.00001 -0.00001 0.00002 0.00008 -0.00009 70 4YZ 0.00000 0.00002 0.00002 0.00000 -0.00001 71 10 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 72 2S -0.00004 0.00006 -0.00012 -0.00010 0.00006 73 11 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 74 2S 0.00008 -0.00002 -0.00003 -0.00021 -0.00032 75 2PX -0.00007 -0.00002 0.00004 0.00009 0.00005 76 2PY -0.00001 0.00000 -0.00001 -0.00005 0.00002 77 2PZ -0.00002 -0.00001 -0.00004 0.00014 0.00014 78 3S -0.00091 0.00033 0.00056 0.00021 0.00042 79 3PX 0.00010 -0.00002 -0.00004 -0.00015 -0.00041 80 3PY -0.00027 0.00010 -0.00012 0.00018 0.00110 81 3PZ 0.00033 -0.00006 -0.00013 -0.00010 0.00054 82 4XX 0.00009 0.00001 -0.00003 -0.00015 -0.00015 83 4YY 0.00005 0.00001 -0.00001 -0.00013 -0.00013 84 4ZZ 0.00004 0.00000 0.00000 -0.00014 -0.00013 85 4XY 0.00001 -0.00001 0.00001 -0.00004 -0.00008 86 4XZ 0.00002 0.00001 -0.00002 0.00003 0.00002 87 4YZ 0.00001 0.00000 0.00000 0.00004 -0.00001 88 12 H 1S 0.00004 0.00000 -0.00003 0.00005 -0.00002 89 2S -0.00006 0.00000 -0.00005 -0.00014 -0.00013 90 13 C 1S -0.00002 -0.00001 0.00003 -0.00009 -0.00025 91 2S -0.00013 -0.00004 0.00008 -0.00040 -0.00093 92 2PX -0.00004 -0.00003 -0.00004 0.00006 0.00005 93 2PY 0.00000 -0.00001 0.00004 -0.00007 -0.00013 94 2PZ 0.00003 0.00002 0.00002 -0.00002 -0.00005 95 3S 0.00103 0.00013 -0.00054 0.00142 0.00418 96 3PX 0.00010 0.00011 0.00018 -0.00077 -0.00117 97 3PY 0.00042 0.00003 -0.00038 0.00027 0.00133 98 3PZ -0.00025 -0.00019 -0.00029 -0.00005 0.00027 99 4XX 0.00003 0.00000 0.00004 -0.00002 -0.00012 100 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 101 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 102 4XY 0.00001 0.00001 0.00002 -0.00008 -0.00014 103 4XZ -0.00001 0.00000 0.00002 0.00008 0.00009 104 4YZ -0.00002 -0.00002 -0.00002 0.00000 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 106 2S 0.00007 0.00001 -0.00012 -0.00011 -0.00006 107 15 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 108 2S 0.00016 0.00033 0.04865 -0.00053 0.00000 109 2PX 0.00012 0.00024 0.00093 0.00014 0.00000 110 2PY -0.00040 0.00019 0.00000 0.00000 0.00006 111 2PZ -0.00003 -0.00006 -0.00040 -0.00001 0.00000 112 3S -0.00119 -0.00250 -0.01346 0.00269 0.00000 113 3PX -0.00035 -0.00074 -0.00021 0.00125 0.00000 114 3PY 0.00107 -0.00051 0.00000 0.00000 0.00003 115 3PZ 0.00005 0.00010 0.00041 -0.00115 0.00000 116 4XX 0.00006 0.00013 -0.00874 0.00018 0.00000 117 4YY 0.00016 0.00034 -0.00875 0.00004 0.00000 118 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 119 4XY -0.00017 0.00008 0.00000 0.00000 -0.00004 120 4XZ -0.00002 -0.00005 -0.00006 -0.00017 0.00000 121 4YZ 0.00005 -0.00003 0.00000 0.00000 0.00006 122 16 C 1S 0.00001 0.00000 -0.00012 0.70159 0.70282 123 2S 0.00025 0.00016 -0.00037 0.03458 0.03564 124 2PX -0.00026 -0.00004 -0.00006 -0.00042 -0.00032 125 2PY -0.00013 -0.00007 -0.00013 -0.00028 0.00007 126 2PZ 0.00022 0.00005 0.00003 0.00052 0.00061 127 3S -0.00203 -0.00049 0.00100 -0.00726 -0.01891 128 3PX 0.00112 -0.00012 -0.00084 -0.00005 -0.00002 129 3PY 0.00063 0.00024 0.00051 0.00056 -0.00447 130 3PZ -0.00103 0.00008 0.00071 -0.00060 -0.00249 131 4XX 0.00010 0.00001 0.00012 -0.00638 -0.00611 132 4YY 0.00013 -0.00007 -0.00003 -0.00642 -0.00590 133 4ZZ 0.00006 -0.00003 -0.00006 -0.00634 -0.00608 134 4XY 0.00006 0.00005 -0.00004 0.00009 -0.00004 135 4XZ -0.00007 -0.00001 -0.00017 -0.00020 -0.00020 136 4YZ -0.00006 -0.00005 -0.00001 0.00008 0.00001 137 17 C 1S -0.00001 0.00000 -0.00012 0.70247 -0.70193 138 2S -0.00004 0.00029 -0.00037 0.03462 -0.03560 139 2PX 0.00013 -0.00022 -0.00006 -0.00042 0.00032 140 2PY -0.00003 0.00015 0.00013 0.00028 0.00007 141 2PZ -0.00010 0.00020 0.00003 0.00052 -0.00061 142 3S 0.00091 -0.00188 0.00100 -0.00728 0.01890 143 3PX -0.00080 0.00079 -0.00084 -0.00005 0.00001 144 3PY 0.00021 -0.00064 -0.00051 -0.00055 -0.00447 145 3PZ 0.00072 -0.00075 0.00071 -0.00060 0.00249 146 4XX -0.00006 0.00008 0.00012 -0.00638 0.00611 147 4YY -0.00014 0.00005 -0.00003 -0.00643 0.00589 148 4ZZ -0.00006 0.00003 -0.00006 -0.00635 0.00607 149 4XY 0.00000 -0.00008 0.00004 -0.00009 -0.00004 150 4XZ 0.00004 -0.00006 -0.00017 -0.00020 0.00020 151 4YZ 0.00000 0.00008 0.00001 -0.00008 0.00001 152 18 H 1S 0.00007 0.00015 -0.00017 -0.00001 0.00000 153 2S 0.00006 0.00012 0.00248 0.00023 0.00000 154 19 H 1S 0.00006 0.00010 0.00006 -0.00027 -0.00008 155 2S -0.00003 0.00009 0.00031 0.00163 0.00089 156 20 H 1S 0.00003 0.00011 0.00006 -0.00027 0.00008 157 2S 0.00009 0.00004 0.00031 0.00163 -0.00089 158 21 H 1S 0.00006 0.00012 -0.00010 -0.00021 0.00000 159 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 160 22 O 1S -0.33371 0.93494 -0.00006 -0.00003 0.00013 161 2S -0.00858 0.02428 0.00005 0.00011 0.00031 162 2PX -0.00005 0.00011 0.00010 -0.00010 0.00007 163 2PY 0.00032 -0.00082 0.00000 -0.00004 -0.00003 164 2PZ 0.00011 -0.00029 -0.00005 0.00003 -0.00003 165 3S -0.00467 0.01230 0.00094 -0.00008 -0.00324 166 3PX -0.00016 0.00026 -0.00058 0.00043 -0.00052 167 3PY 0.00005 -0.00039 0.00045 0.00072 0.00023 168 3PZ 0.00015 -0.00016 0.00039 0.00015 0.00001 169 4XX 0.00277 -0.00774 -0.00014 -0.00015 0.00034 170 4YY 0.00275 -0.00782 -0.00049 -0.00001 0.00036 171 4ZZ 0.00280 -0.00771 0.00005 -0.00005 0.00033 172 4XY 0.00001 -0.00003 -0.00025 0.00004 -0.00016 173 4XZ 0.00000 0.00003 0.00017 0.00030 -0.00037 174 4YZ 0.00000 -0.00001 0.00004 -0.00014 0.00014 175 23 O 1S 0.93493 0.33373 -0.00006 -0.00003 -0.00013 176 2S 0.02423 0.00873 0.00005 0.00011 -0.00031 177 2PX 0.00012 0.00003 0.00010 -0.00010 -0.00007 178 2PY 0.00083 0.00027 0.00000 0.00004 -0.00003 179 2PZ -0.00030 -0.00010 -0.00005 0.00003 0.00003 180 3S 0.01248 0.00418 0.00094 -0.00008 0.00324 181 3PX 0.00031 0.00004 -0.00058 0.00043 0.00052 182 3PY 0.00033 0.00021 -0.00045 -0.00072 0.00023 183 3PZ -0.00022 0.00001 0.00039 0.00015 -0.00001 184 4XX -0.00774 -0.00276 -0.00014 -0.00015 -0.00034 185 4YY -0.00779 -0.00282 -0.00049 -0.00001 -0.00036 186 4ZZ 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-0.00012 0.00001 16 2 C 1S 0.69823 -0.68416 -0.14793 -0.09376 0.00025 17 2S 0.03502 -0.03498 -0.00816 -0.00487 -0.00017 18 2PX -0.00009 0.00014 -0.00012 0.00007 -0.00002 19 2PY -0.00002 -0.00006 0.00008 0.00000 -0.00004 20 2PZ 0.00002 -0.00002 0.00002 -0.00008 -0.00010 21 3S -0.00991 0.01792 0.01325 0.00348 0.00051 22 3PX 0.00049 -0.00111 -0.00260 -0.00085 -0.00003 23 3PY 0.00102 0.00255 0.00153 -0.00071 -0.00004 24 3PZ -0.00032 0.00046 0.00320 0.00072 0.00041 25 4XX -0.00634 0.00594 0.00118 0.00071 -0.00004 26 4YY -0.00665 0.00586 0.00110 0.00077 -0.00005 27 4ZZ -0.00634 0.00596 0.00110 0.00067 -0.00004 28 4XY -0.00006 -0.00001 -0.00015 -0.00011 0.00001 29 4XZ 0.00008 -0.00010 0.00005 0.00007 -0.00006 30 4YZ 0.00004 0.00000 0.00014 0.00010 -0.00001 31 3 H 1S -0.00009 0.00026 0.00025 -0.00009 0.00001 32 2S 0.00192 0.00211 0.00014 -0.00032 0.00023 33 4 H 1S -0.00012 0.00015 0.00040 -0.00014 -0.00005 34 2S 0.00180 0.00186 0.00029 -0.00019 -0.00015 35 5 H 1S -0.00009 -0.00026 -0.00026 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0.001628 0.002207 10 H -0.053190 0.005215 -0.001213 -0.000541 -0.000165 -0.000109 11 C -0.030114 -0.024796 0.000899 0.001828 0.003489 -0.005804 12 H -0.000116 0.005622 0.000016 -0.000002 -0.000185 -0.000064 13 C -0.035093 0.371245 0.001630 0.002204 -0.037712 -0.034288 14 H 0.005215 -0.053192 -0.000165 -0.000109 -0.001210 -0.000543 15 C 0.000003 0.000003 -0.000011 0.000000 -0.000011 0.000000 16 C -0.008677 -0.016326 0.000464 0.000388 -0.005290 0.002106 17 C -0.016335 -0.008676 -0.005287 0.002107 0.000464 0.000388 18 H -0.000003 -0.000003 -0.000001 0.000000 -0.000001 0.000000 19 H 0.000178 -0.002068 -0.000510 0.000014 0.007914 -0.000275 20 H -0.002064 0.000177 0.007911 -0.000275 -0.000511 0.000014 21 H 0.000003 0.000003 0.000001 0.000000 0.000001 0.000000 22 O 0.000367 0.000172 0.000142 -0.000024 -0.000004 -0.000001 23 O 0.000172 0.000367 -0.000004 -0.000001 0.000142 -0.000024 7 8 9 10 11 12 1 C -0.024796 0.005622 0.371233 -0.053190 -0.030114 -0.000116 2 C -0.030120 -0.000116 -0.035088 0.005215 -0.024796 0.005622 3 H 0.003490 -0.000185 -0.037705 -0.001213 0.000899 0.000016 4 H -0.005808 -0.000064 -0.034291 -0.000541 0.001828 -0.000002 5 H 0.000899 0.000016 0.001628 -0.000165 0.003489 -0.000185 6 H 0.001826 -0.000002 0.002207 -0.000109 -0.005804 -0.000064 7 C 4.863761 0.366955 0.567552 -0.038391 0.513839 -0.050070 8 H 0.366955 0.612032 -0.049076 -0.007911 -0.050070 -0.007056 9 C 0.567552 -0.049076 4.996761 0.361729 -0.040453 0.005863 10 H -0.038391 -0.007911 0.361729 0.610152 0.007059 -0.000146 11 C 0.513839 -0.050070 -0.040453 0.007059 4.863714 0.366953 12 H -0.050070 -0.007056 0.005863 -0.000146 0.366953 0.612033 13 C -0.040452 0.005862 -0.023076 0.000197 0.567571 -0.049075 14 H 0.007059 -0.000146 0.000197 -0.000003 -0.038390 -0.007911 15 C 0.002094 0.000109 0.001062 -0.000074 0.002093 0.000109 16 C -0.027142 0.000247 -0.005098 0.000945 -0.014276 0.000046 17 C -0.014279 0.000046 0.108682 -0.008927 -0.027135 0.000247 18 H -0.000026 0.000088 0.000223 0.000003 -0.000027 0.000087 19 H 0.001156 0.000012 0.001566 -0.000045 -0.000242 -0.000105 20 H -0.000241 -0.000105 -0.025387 0.000006 0.001155 0.000012 21 H 0.000173 0.000002 -0.000104 0.000000 0.000173 0.000002 22 O 0.001623 0.000455 -0.020449 0.000695 0.002493 -0.000013 23 O 0.002497 -0.000013 -0.000064 -0.000014 0.001625 0.000455 13 14 15 16 17 18 1 C -0.035093 0.005215 0.000003 -0.008677 -0.016335 -0.000003 2 C 0.371245 -0.053192 0.000003 -0.016326 -0.008676 -0.000003 3 H 0.001630 -0.000165 -0.000011 0.000464 -0.005287 -0.000001 4 H 0.002204 -0.000109 0.000000 0.000388 0.002107 0.000000 5 H -0.037712 -0.001210 -0.000011 -0.005290 0.000464 -0.000001 6 H -0.034288 -0.000543 0.000000 0.002106 0.000388 0.000000 7 C -0.040452 0.007059 0.002094 -0.027142 -0.014279 -0.000026 8 H 0.005862 -0.000146 0.000109 0.000247 0.000046 0.000088 9 C -0.023076 0.000197 0.001062 -0.005098 0.108682 0.000223 10 H 0.000197 -0.000003 -0.000074 0.000945 -0.008927 0.000003 11 C 0.567571 -0.038390 0.002093 -0.014276 -0.027135 -0.000027 12 H -0.049075 -0.007911 0.000109 0.000046 0.000247 0.000087 13 C 4.996730 0.361727 0.001062 0.108676 -0.005098 0.000223 14 H 0.361727 0.610159 -0.000074 -0.008924 0.000944 0.000003 15 C 0.001062 -0.000074 4.653406 -0.062517 -0.062514 0.370049 16 C 0.108676 -0.008924 -0.062517 4.925834 0.511383 0.005087 17 C -0.005098 0.000944 -0.062514 0.511383 4.925835 0.005085 18 H 0.000223 0.000003 0.370049 0.005087 0.005085 0.603064 19 H -0.025384 0.000007 0.005511 0.363412 -0.045552 -0.000316 20 H 0.001566 -0.000045 0.005511 -0.045551 0.363411 -0.000316 21 H -0.000104 0.000000 0.344922 0.005053 0.005054 -0.067643 22 O -0.000062 -0.000014 0.265663 -0.040899 0.232649 -0.034079 23 O -0.020440 0.000694 0.265678 0.232650 -0.040898 -0.034080 19 20 21 22 23 1 C 0.000178 -0.002064 0.000003 0.000367 0.000172 2 C -0.002068 0.000177 0.000003 0.000172 0.000367 3 H -0.000510 0.007911 0.000001 0.000142 -0.000004 4 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 5 H 0.007914 -0.000511 0.000001 -0.000004 0.000142 6 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 7 C 0.001156 -0.000241 0.000173 0.001623 0.002497 8 H 0.000012 -0.000105 0.000002 0.000455 -0.000013 9 C 0.001566 -0.025387 -0.000104 -0.020449 -0.000064 10 H -0.000045 0.000006 0.000000 0.000695 -0.000014 11 C -0.000242 0.001155 0.000173 0.002493 0.001625 12 H -0.000105 0.000012 0.000002 -0.000013 0.000455 13 C -0.025384 0.001566 -0.000104 -0.000062 -0.020440 14 H 0.000007 -0.000045 0.000000 -0.000014 0.000694 15 C 0.005511 0.005511 0.344922 0.265663 0.265678 16 C 0.363412 -0.045551 0.005053 -0.040899 0.232650 17 C -0.045552 0.363411 0.005054 0.232649 -0.040898 18 H -0.000316 -0.000316 -0.067643 -0.034079 -0.034080 19 H 0.566949 -0.000242 0.000722 0.002094 -0.034865 20 H -0.000242 0.566957 0.000721 -0.034867 0.002095 21 H 0.000722 0.000721 0.685960 -0.050473 -0.050474 22 O 0.002094 -0.034867 -0.050473 8.198892 -0.046018 23 O -0.034865 0.002095 -0.050474 -0.046018 8.198850 Mulliken charges: 1 1 C -0.278293 2 C -0.278295 3 H 0.127347 4 H 0.149029 5 H 0.127343 6 H 0.149025 7 C -0.101598 8 H 0.123299 9 C -0.147910 10 H 0.124728 11 C -0.101584 12 H 0.123299 13 C -0.147907 14 H 0.124721 15 C 0.207923 16 C 0.078409 17 C 0.078409 18 H 0.152580 19 H 0.160070 20 H 0.160066 21 H 0.126012 22 O -0.478343 23 O -0.478329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001917 2 C -0.001927 7 C 0.021700 9 C -0.023182 11 C 0.021716 13 C -0.023186 15 C 0.486514 16 C 0.238479 17 C 0.238475 22 O -0.478343 23 O -0.478329 APT charges: 1 1 C 0.094290 2 C 0.094284 3 H -0.045911 4 H -0.051919 5 H -0.045914 6 H -0.051913 7 C -0.068074 8 H 0.007986 9 C 0.096364 10 H -0.023340 11 C -0.068026 12 H 0.007988 13 C 0.096358 14 H -0.023352 15 C 0.812944 16 C 0.311533 17 C 0.311544 18 H -0.052737 19 H 0.010273 20 H 0.010281 21 H -0.128397 22 O -0.647119 23 O -0.647142 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003540 2 C -0.003543 7 C -0.060088 9 C 0.073025 11 C -0.060038 13 C 0.073005 15 C 0.631809 16 C 0.321806 17 C 0.321826 22 O -0.647119 23 O -0.647142 Electronic spatial extent (au): = 1485.1551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0841 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5573 YY= -66.3030 ZZ= -62.1438 XY= 0.0004 XZ= -2.8240 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4441 YY= -2.3016 ZZ= 1.8575 XY= 0.0004 XZ= -2.8240 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7703 YYY= -0.0006 ZZZ= -0.9032 XYY= 4.0792 XXY= -0.0010 XXZ= 0.4497 XZZ= -11.0205 YZZ= -0.0008 YYZ= -2.8064 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8869 YYYY= -453.5183 ZZZZ= -374.8182 XXXY= 0.0041 XXXZ= -18.8587 YYYX= -0.0017 YYYZ= -0.0002 ZZZX= -10.3962 ZZZY= -0.0019 XXYY= -281.2196 XXZZ= -255.2246 YYZZ= -134.5002 XXYZ= 0.0025 YYXZ= -1.1863 ZZXY= 0.0004 N-N= 6.491474320703D+02 E-N=-2.463402650097D+03 KE= 4.958692989781D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026240 2 O -19.168143 29.026379 3 O -10.286020 15.888299 4 O -10.237378 15.880866 5 O -10.236771 15.892190 6 O -10.185784 15.881676 7 O -10.185614 15.887770 8 O -10.184999 15.891258 9 O -10.184983 15.885158 10 O -10.169178 15.876564 11 O -10.168689 15.886139 12 O -1.102113 2.290465 13 O -1.006406 2.783781 14 O -0.830584 1.393775 15 O -0.761098 1.732924 16 O -0.735993 1.473514 17 O -0.729959 1.511907 18 O -0.641462 1.871425 19 O -0.607849 1.696378 20 O -0.606734 1.505508 21 O -0.585295 1.405903 22 O -0.528809 1.344197 23 O -0.500670 1.235665 24 O -0.494693 0.988527 25 O -0.470843 1.372463 26 O -0.453093 1.129691 27 O -0.451443 1.558052 28 O -0.439883 1.455841 29 O -0.408474 1.373781 30 O -0.397519 1.222884 31 O -0.388483 1.335150 32 O -0.379529 1.738134 33 O -0.362684 1.577471 34 O -0.351211 2.030119 35 O -0.345826 1.372131 36 O -0.328497 2.080089 37 O -0.322521 1.474783 38 O -0.317248 1.376127 39 O -0.274648 1.485724 40 O -0.196483 1.364455 41 O -0.190519 1.731245 42 V -0.004620 1.485928 43 V 0.015431 1.609499 44 V 0.081002 0.915249 45 V 0.109309 1.687703 46 V 0.112676 1.183766 47 V 0.119653 0.934088 48 V 0.130578 1.027785 49 V 0.133833 1.168506 50 V 0.145668 1.769720 51 V 0.154506 1.476280 52 V 0.169648 1.340532 53 V 0.171650 1.166037 54 V 0.175193 1.480642 55 V 0.180017 1.673925 56 V 0.197234 1.280023 57 V 0.202999 1.210218 58 V 0.212511 2.247443 59 V 0.242897 1.377345 60 V 0.243185 1.426384 61 V 0.247893 1.298387 62 V 0.305768 1.659868 63 V 0.317430 1.461580 64 V 0.328669 1.784433 65 V 0.375846 2.420523 66 V 0.435524 1.974859 67 V 0.470781 1.836076 68 V 0.482678 1.849494 69 V 0.487319 1.723719 70 V 0.505737 1.943646 71 V 0.530409 2.088821 72 V 0.534101 2.109036 73 V 0.546824 2.682778 74 V 0.570172 2.010589 75 V 0.573647 2.105165 76 V 0.582498 1.892955 77 V 0.582919 2.333123 78 V 0.605968 2.037514 79 V 0.626450 1.941505 80 V 0.646685 2.544746 81 V 0.651716 2.585744 82 V 0.680283 2.396469 83 V 0.691770 2.207435 84 V 0.725479 2.419984 85 V 0.738150 2.502926 86 V 0.747096 2.102203 87 V 0.763058 2.595437 88 V 0.804860 2.689972 89 V 0.813023 2.493318 90 V 0.824741 2.636278 91 V 0.835675 2.550318 92 V 0.847819 2.543886 93 V 0.849115 2.717487 94 V 0.859120 2.467513 95 V 0.866605 2.758924 96 V 0.882305 2.477165 97 V 0.888054 2.763387 98 V 0.891083 2.716575 99 V 0.897252 2.421025 100 V 0.904019 2.640384 101 V 0.919498 2.645906 102 V 0.950555 2.581713 103 V 0.962274 2.723176 104 V 0.973371 2.502612 105 V 0.985601 2.701943 106 V 1.011350 2.626765 107 V 1.053437 2.444076 108 V 1.076127 2.863395 109 V 1.120424 2.670347 110 V 1.129676 2.448727 111 V 1.140317 2.491337 112 V 1.148113 2.912330 113 V 1.199613 2.731577 114 V 1.202989 2.410039 115 V 1.251522 2.443011 116 V 1.289970 2.614880 117 V 1.314320 3.088060 118 V 1.329331 2.513770 119 V 1.399913 2.550920 120 V 1.415032 2.593782 121 V 1.441397 2.613829 122 V 1.462975 2.614749 123 V 1.486726 2.665709 124 V 1.533138 2.751275 125 V 1.563883 2.815521 126 V 1.584148 2.784684 127 V 1.628997 2.826458 128 V 1.644033 2.794682 129 V 1.679840 2.875055 130 V 1.732431 2.883901 131 V 1.746845 2.873352 132 V 1.759799 3.108726 133 V 1.792168 3.008148 134 V 1.857995 3.081150 135 V 1.870889 3.167643 136 V 1.893820 3.375196 137 V 1.898635 3.266007 138 V 1.944172 3.272831 139 V 1.961286 3.454032 140 V 1.963136 3.439994 141 V 1.988869 3.731211 142 V 2.013174 3.677532 143 V 2.015464 3.676421 144 V 2.023240 3.500493 145 V 2.059268 3.569056 146 V 2.077819 3.498419 147 V 2.098812 3.469724 148 V 2.113561 3.535470 149 V 2.181218 3.674467 150 V 2.183710 3.631523 151 V 2.237849 3.551364 152 V 2.261896 3.625847 153 V 2.278242 3.580986 154 V 2.279632 3.533986 155 V 2.316287 3.724507 156 V 2.318616 3.591504 157 V 2.372401 3.754122 158 V 2.414593 3.847202 159 V 2.448605 3.809410 160 V 2.459894 3.794908 161 V 2.464061 3.874397 162 V 2.482328 3.840156 163 V 2.510894 4.035277 164 V 2.550400 3.953428 165 V 2.590775 4.382831 166 V 2.633654 4.414816 167 V 2.648749 4.252935 168 V 2.674129 4.230541 169 V 2.691907 4.389541 170 V 2.701515 4.314812 171 V 2.754765 4.306850 172 V 2.767578 4.287578 173 V 2.803461 4.638556 174 V 2.888689 4.501865 175 V 2.896757 4.660097 176 V 2.943394 4.756897 177 V 3.132757 4.935414 178 V 3.137584 4.878516 179 V 4.011868 10.923858 180 V 4.124329 10.774104 181 V 4.127733 10.127359 182 V 4.223118 10.317890 183 V 4.288365 10.231845 184 V 4.360765 10.435644 185 V 4.379913 10.329778 186 V 4.448625 10.394581 187 V 4.509003 10.502706 188 V 4.603260 10.567482 189 V 4.870961 11.529693 Total kinetic energy from orbitals= 4.958692989781D+02 Exact polarizability: 113.355 -0.002 96.187 1.770 0.001 95.221 Approx polarizability: 162.474 -0.006 176.000 16.890 0.003 166.126 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9274 -6.4021 -4.7003 -4.6138 -0.0004 0.0010 Low frequencies --- 0.0011 65.8846 111.1519 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1837179 6.7628967 5.4515626 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.9274 65.8742 111.1513 Red. masses -- 7.0574 3.4204 2.2874 Frc consts -- 1.1284 0.0087 0.0167 IR Inten -- 0.5113 0.3411 1.2865 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.02 -0.07 -0.11 0.02 0.00 0.04 2 6 0.00 0.00 0.01 0.02 -0.07 0.11 0.02 0.00 0.04 3 1 -0.11 0.01 0.03 -0.20 -0.21 -0.13 0.06 0.00 0.03 4 1 0.06 -0.02 -0.15 0.01 -0.01 -0.33 0.01 0.00 0.08 5 1 -0.11 -0.01 0.03 0.20 -0.21 0.13 0.06 0.00 0.03 6 1 0.06 0.02 -0.15 -0.01 -0.01 0.33 0.01 0.00 0.08 7 6 0.01 0.06 -0.03 0.08 0.09 -0.01 -0.07 0.00 -0.02 8 1 -0.20 0.00 -0.10 0.16 0.15 -0.02 -0.11 0.00 -0.04 9 6 0.28 0.09 0.21 0.12 0.04 -0.03 -0.03 0.00 -0.01 10 1 0.13 0.06 0.10 0.21 0.05 -0.05 -0.03 0.00 -0.02 11 6 0.01 -0.06 -0.03 -0.08 0.09 0.01 -0.07 0.00 -0.02 12 1 -0.20 0.00 -0.10 -0.16 0.15 0.02 -0.11 0.00 -0.04 13 6 0.28 -0.09 0.21 -0.12 0.04 0.03 -0.03 0.00 -0.01 14 1 0.13 -0.06 0.10 -0.21 0.05 0.05 -0.03 0.00 -0.02 15 6 -0.02 0.00 0.02 0.00 -0.11 0.00 0.13 0.00 0.24 16 6 -0.28 0.10 -0.23 0.03 0.08 -0.07 0.00 0.00 -0.06 17 6 -0.28 -0.10 -0.23 -0.03 0.08 0.07 0.00 0.00 -0.06 18 1 -0.03 0.00 0.01 0.00 -0.26 0.00 0.55 0.00 0.35 19 1 0.21 -0.16 0.19 0.08 0.19 -0.14 0.00 0.00 -0.06 20 1 0.21 0.16 0.19 -0.08 0.19 0.14 0.00 0.00 -0.06 21 1 -0.01 0.00 -0.01 0.00 -0.03 0.00 -0.13 0.00 0.62 22 8 -0.01 0.00 0.02 -0.01 -0.06 0.17 0.00 0.01 -0.08 23 8 -0.01 0.00 0.02 0.01 -0.06 -0.17 0.00 -0.01 -0.08 4 5 6 A A A Frequencies -- 131.8475 162.6225 167.6547 Red. masses -- 4.4021 2.6033 4.6571 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0849 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 2 6 -0.14 0.02 -0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 3 1 0.22 0.16 0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 4 1 0.20 -0.18 0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 5 1 -0.22 0.16 -0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 6 1 -0.20 -0.18 -0.12 -0.10 -0.18 -0.39 -0.05 0.00 -0.14 7 6 0.08 0.04 0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 8 1 0.13 0.04 0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 9 6 0.24 0.10 0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 10 1 0.32 0.11 0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 11 6 -0.08 0.04 -0.04 0.04 0.09 0.03 0.22 0.00 0.13 12 1 -0.13 0.04 -0.07 0.09 0.10 0.07 0.37 0.00 0.21 13 6 -0.24 0.10 -0.12 0.03 0.02 0.06 0.03 0.00 0.08 14 1 -0.32 0.11 -0.16 0.05 0.02 0.13 0.03 0.00 0.10 15 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 16 6 0.07 -0.05 0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 17 6 -0.07 -0.05 -0.07 0.04 -0.04 0.03 0.03 0.00 0.05 18 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 19 1 0.00 -0.04 0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 20 1 0.00 -0.04 -0.03 0.00 -0.04 0.01 0.13 -0.02 0.07 21 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 22 8 -0.06 -0.05 -0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 23 8 0.06 -0.05 0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 7 8 9 A A A Frequencies -- 232.5590 264.5689 391.1479 Red. masses -- 4.1726 4.1079 3.2720 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0750 0.7800 3.5608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 2 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 3 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.19 0.01 0.06 4 1 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.05 -0.02 0.30 5 1 0.28 0.05 0.04 0.43 0.00 0.03 0.19 -0.01 0.06 6 1 0.02 0.21 0.29 0.18 -0.01 0.29 -0.05 0.02 0.30 7 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 0.16 0.01 0.05 8 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 0.33 -0.02 0.16 9 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 10 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 11 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 0.16 -0.01 0.05 12 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 0.33 0.02 0.16 13 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 14 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 15 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.03 0.00 -0.01 16 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.11 0.00 -0.17 17 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.11 0.00 -0.17 18 1 0.00 0.13 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.03 19 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 20 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 21 1 0.00 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 22 8 0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 0.04 23 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 0.04 10 11 12 A A A Frequencies -- 527.5295 549.2868 582.5773 Red. masses -- 3.2826 5.4809 3.8358 Frc consts -- 0.5382 0.9743 0.7670 IR Inten -- 3.0240 0.0082 1.1333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.16 0.21 -0.14 -0.03 0.01 0.00 2 6 0.01 0.02 -0.01 -0.16 0.21 0.14 0.03 0.01 0.00 3 1 0.13 0.05 -0.01 0.25 0.16 -0.18 0.10 0.03 -0.01 4 1 -0.07 0.03 0.20 0.17 0.13 -0.06 -0.06 0.02 0.16 5 1 -0.13 0.05 0.01 -0.25 0.16 0.18 -0.10 0.03 0.01 6 1 0.07 0.03 -0.20 -0.17 0.13 0.06 0.06 0.02 -0.16 7 6 0.23 0.03 0.08 0.07 -0.18 -0.20 0.12 -0.03 0.02 8 1 0.52 0.08 0.21 0.04 -0.02 -0.31 0.28 0.00 0.09 9 6 -0.09 -0.02 -0.05 0.08 -0.06 -0.16 -0.07 -0.03 -0.04 10 1 0.04 0.00 0.02 -0.09 -0.07 0.09 -0.04 -0.03 0.02 11 6 -0.23 0.03 -0.08 -0.07 -0.18 0.20 -0.12 -0.03 -0.02 12 1 -0.52 0.08 -0.21 -0.04 -0.02 0.31 -0.28 0.00 -0.09 13 6 0.09 -0.02 0.05 -0.08 -0.06 0.16 0.07 -0.03 0.04 14 1 -0.04 0.00 -0.02 0.09 -0.07 -0.09 0.04 -0.03 -0.02 15 6 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 16 6 -0.12 -0.01 -0.10 -0.01 0.02 -0.02 0.20 0.01 0.22 17 6 0.12 -0.01 0.10 0.01 0.02 0.02 -0.20 0.01 -0.22 18 1 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 19 1 -0.05 -0.05 -0.03 -0.01 0.04 -0.03 0.36 -0.05 0.34 20 1 0.05 -0.05 0.03 0.01 0.04 0.03 -0.36 -0.05 -0.34 21 1 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 22 8 -0.03 -0.01 -0.05 -0.02 0.01 -0.01 0.04 0.01 0.09 23 8 0.03 -0.01 0.05 0.02 0.01 0.01 -0.04 0.01 -0.09 13 14 15 A A A Frequencies -- 597.3791 700.9934 744.6189 Red. masses -- 5.4915 1.1696 6.5789 Frc consts -- 1.1546 0.3386 2.1492 IR Inten -- 2.4051 19.8465 1.5318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.05 0.14 0.00 -0.01 0.00 0.00 -0.01 -0.01 2 6 -0.13 -0.05 0.14 0.00 0.01 0.00 0.00 0.01 -0.01 3 1 0.08 -0.04 0.05 0.00 -0.02 0.00 0.06 0.02 -0.01 4 1 -0.09 -0.10 0.21 0.00 0.00 0.00 -0.01 -0.03 0.06 5 1 0.08 0.04 0.05 0.00 0.02 0.00 0.06 -0.02 -0.01 6 1 -0.09 0.10 0.21 0.00 0.00 0.00 -0.01 0.03 0.06 7 6 0.08 0.03 -0.22 -0.05 -0.01 -0.01 -0.03 0.00 -0.01 8 1 0.04 -0.22 -0.08 0.37 0.04 0.18 0.20 0.05 0.09 9 6 -0.02 0.32 -0.01 0.01 0.04 0.01 0.00 -0.01 0.00 10 1 -0.08 0.31 0.01 0.40 0.10 0.21 0.17 0.02 0.07 11 6 0.08 -0.03 -0.22 -0.05 0.01 -0.01 -0.03 0.00 -0.01 12 1 0.04 0.22 -0.08 0.37 -0.04 0.18 0.20 -0.05 0.09 13 6 -0.02 -0.32 -0.01 0.01 -0.04 0.01 0.00 0.01 0.00 14 1 -0.08 -0.31 0.01 0.40 -0.10 0.21 0.17 -0.02 0.07 15 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 -0.07 16 6 0.06 0.02 0.08 0.01 -0.02 -0.02 -0.11 -0.03 0.07 17 6 0.06 -0.02 0.08 0.01 0.02 -0.02 -0.11 0.03 0.07 18 1 0.02 0.00 0.00 -0.01 0.00 0.01 0.08 0.00 -0.12 19 1 0.20 0.01 0.15 -0.25 0.06 -0.20 0.01 0.27 -0.12 20 1 0.20 -0.01 0.15 -0.25 -0.06 -0.20 0.01 -0.27 -0.12 21 1 0.00 0.00 0.01 -0.03 0.00 0.02 0.38 0.00 -0.27 22 8 0.00 0.01 -0.01 0.00 -0.03 0.00 -0.01 0.39 -0.01 23 8 0.00 -0.01 -0.01 0.00 0.03 0.00 -0.01 -0.39 -0.01 16 17 18 A A A Frequencies -- 781.1982 817.5856 818.3801 Red. masses -- 1.1467 1.6034 1.5532 Frc consts -- 0.4123 0.6315 0.6129 IR Inten -- 15.4357 0.9366 26.6244 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.06 -0.02 0.00 0.04 0.00 -0.01 2 6 0.02 -0.02 0.03 0.06 -0.02 0.00 -0.04 0.00 0.01 3 1 -0.19 -0.10 0.02 0.10 -0.02 -0.04 -0.06 -0.02 0.00 4 1 0.05 0.10 -0.20 -0.10 -0.01 0.15 0.07 -0.02 -0.11 5 1 -0.19 0.10 0.02 -0.10 -0.02 0.04 0.06 -0.02 0.00 6 1 0.05 -0.10 -0.20 0.10 -0.01 -0.15 -0.07 -0.02 0.11 7 6 0.04 0.00 0.02 -0.07 -0.04 -0.08 -0.01 0.00 0.03 8 1 -0.27 -0.08 -0.09 0.28 0.01 0.07 -0.13 -0.05 0.00 9 6 0.01 0.04 0.01 -0.03 0.06 -0.02 0.01 0.00 0.01 10 1 -0.12 0.02 -0.03 0.49 0.14 0.29 0.02 0.00 0.02 11 6 0.04 0.00 0.02 0.07 -0.04 0.08 0.01 0.00 -0.03 12 1 -0.27 0.08 -0.09 -0.28 0.01 -0.07 0.13 -0.05 0.00 13 6 0.01 -0.04 0.01 0.03 0.06 0.02 -0.01 0.00 -0.01 14 1 -0.12 -0.02 -0.03 -0.49 0.14 -0.29 -0.02 0.00 -0.02 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 6 0.01 -0.02 0.00 -0.02 0.04 0.01 -0.12 0.07 0.03 17 6 0.01 0.02 0.00 0.02 0.04 -0.01 0.12 0.07 -0.03 18 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 19 1 -0.38 0.18 -0.33 0.01 0.02 0.04 0.40 -0.20 0.48 20 1 -0.38 -0.18 -0.33 -0.01 0.02 -0.04 -0.40 -0.20 -0.48 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 22 8 0.00 0.01 0.00 0.03 -0.04 -0.02 -0.01 -0.03 0.01 23 8 0.00 -0.01 0.00 -0.03 -0.04 0.02 0.01 -0.03 -0.01 19 20 21 A A A Frequencies -- 837.5992 849.3893 866.8285 Red. masses -- 1.9909 1.6201 3.8473 Frc consts -- 0.8229 0.6887 1.7032 IR Inten -- 0.6362 1.7942 11.9652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 0.13 0.11 0.08 -0.02 0.01 0.00 0.01 2 6 -0.02 0.12 0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 3 1 -0.34 -0.41 0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 4 1 -0.04 0.18 -0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 5 1 -0.34 0.41 0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 6 1 -0.04 -0.18 -0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 7 6 0.02 -0.01 -0.06 -0.04 0.01 0.01 0.04 0.01 0.03 8 1 0.09 0.02 -0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 9 6 0.01 -0.07 -0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 10 1 0.17 -0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 11 6 0.02 0.01 -0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 12 1 0.09 -0.02 -0.05 0.26 0.01 0.19 0.14 -0.01 0.05 13 6 0.01 0.07 -0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 14 1 0.17 0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 16 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 17 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 19 1 0.10 -0.06 0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 20 1 0.10 0.06 0.09 0.17 0.10 0.15 0.31 0.38 0.16 21 1 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 22 23 24 A A A Frequencies -- 925.8631 961.4589 961.7347 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6568 0.1785 0.7978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 0.11 0.02 0.03 -0.01 -0.07 -0.04 0.01 2 6 0.10 0.04 -0.11 0.02 -0.04 -0.01 0.07 -0.04 -0.01 3 1 -0.21 0.25 0.21 -0.01 -0.03 -0.03 0.09 -0.06 -0.03 4 1 -0.16 0.21 0.12 -0.02 0.15 -0.01 -0.08 -0.07 0.11 5 1 0.21 0.25 -0.21 -0.01 0.03 -0.03 -0.09 -0.06 0.03 6 1 0.16 0.21 -0.12 -0.02 -0.15 -0.01 0.08 -0.07 -0.11 7 6 0.02 0.04 -0.05 0.06 -0.02 0.01 0.12 -0.04 -0.03 8 1 -0.10 0.23 -0.24 -0.31 -0.09 -0.14 -0.53 -0.12 -0.32 9 6 0.08 -0.13 -0.03 -0.08 0.00 -0.01 -0.01 0.10 0.00 10 1 0.26 -0.11 -0.08 0.40 0.08 0.35 0.04 0.11 0.11 11 6 -0.02 0.04 0.05 0.05 0.02 0.01 -0.12 -0.04 0.03 12 1 0.10 0.23 0.24 -0.31 0.09 -0.13 0.53 -0.12 0.32 13 6 -0.08 -0.13 0.03 -0.08 0.00 -0.01 0.02 0.10 0.00 14 1 -0.26 -0.11 0.08 0.40 -0.08 0.35 -0.05 0.11 -0.11 15 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 16 6 -0.02 0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 17 6 0.02 0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 18 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 1 0.05 -0.03 0.06 0.09 -0.16 0.12 0.03 0.00 -0.01 20 1 -0.05 -0.03 -0.06 0.09 0.16 0.12 -0.03 -0.01 0.01 21 1 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 972.1256 1008.1359 1016.8945 Red. masses -- 3.5434 1.7772 5.8219 Frc consts -- 1.9730 1.0642 3.5470 IR Inten -- 62.0277 6.3566 2.3014 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 -0.06 -0.03 0.06 0.02 -0.03 -0.01 2 6 -0.03 0.02 0.01 0.06 -0.03 -0.06 0.02 0.03 -0.01 3 1 -0.02 0.03 0.00 -0.04 0.00 0.07 0.05 -0.09 -0.05 4 1 0.02 0.03 -0.02 -0.05 -0.05 0.05 -0.01 0.04 0.02 5 1 0.02 0.03 0.00 0.04 0.00 -0.07 0.05 0.09 -0.05 6 1 -0.02 0.03 0.02 0.05 -0.05 -0.05 -0.01 -0.04 0.02 7 6 -0.02 0.02 0.02 0.00 -0.06 -0.10 0.01 0.04 0.03 8 1 -0.01 0.02 0.02 0.33 0.04 0.01 -0.08 0.05 -0.02 9 6 0.00 -0.04 -0.01 0.06 0.08 0.02 -0.03 0.02 -0.02 10 1 0.07 -0.03 0.00 -0.51 -0.01 -0.25 0.12 0.05 -0.04 11 6 0.02 0.02 -0.02 0.00 -0.06 0.10 0.01 -0.04 0.03 12 1 0.01 0.02 -0.02 -0.33 0.04 -0.01 -0.08 -0.05 -0.02 13 6 0.00 -0.04 0.01 -0.06 0.08 -0.02 -0.03 -0.02 -0.02 14 1 -0.07 -0.03 0.00 0.51 -0.01 0.25 0.12 -0.05 -0.04 15 6 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 -0.14 16 6 0.05 0.00 -0.08 -0.02 0.02 -0.02 -0.21 0.04 0.18 17 6 -0.05 0.00 0.08 0.02 0.02 0.02 -0.21 -0.04 0.18 18 1 0.00 0.50 0.00 0.00 0.05 0.00 0.32 0.00 -0.16 19 1 0.38 0.25 -0.15 0.12 -0.01 0.07 -0.22 0.12 0.13 20 1 -0.38 0.25 0.15 -0.12 -0.01 -0.07 -0.22 -0.12 0.13 21 1 0.00 0.23 0.00 0.00 0.01 0.00 0.42 0.00 -0.20 22 8 -0.06 -0.17 -0.02 -0.01 -0.02 0.00 0.00 -0.18 -0.07 23 8 0.06 -0.17 0.02 0.01 -0.02 0.00 0.00 0.18 -0.07 28 29 30 A A A Frequencies -- 1024.9486 1051.8554 1072.3401 Red. masses -- 2.8538 2.0157 1.8903 Frc consts -- 1.7664 1.3140 1.2807 IR Inten -- 4.6110 5.3941 82.5959 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.15 -0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 2 6 0.03 0.15 -0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 3 1 0.18 -0.30 -0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 4 1 0.04 -0.18 -0.05 0.21 0.05 -0.40 -0.05 0.14 0.04 5 1 0.18 0.30 -0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 6 1 0.04 0.18 -0.05 -0.21 0.05 0.40 -0.05 -0.14 0.04 7 6 -0.01 0.12 0.13 0.04 -0.02 -0.05 0.01 0.03 0.01 8 1 -0.17 0.11 0.07 0.06 -0.02 -0.04 -0.03 0.10 -0.05 9 6 -0.04 0.14 -0.04 -0.08 0.04 -0.04 -0.04 -0.01 -0.01 10 1 0.19 0.16 -0.33 0.12 0.07 0.08 0.13 0.02 0.06 11 6 -0.01 -0.12 0.13 -0.04 -0.02 0.05 0.01 -0.03 0.01 12 1 -0.17 -0.11 0.07 -0.06 -0.02 0.04 -0.03 -0.10 -0.05 13 6 -0.04 -0.14 -0.04 0.08 0.04 0.04 -0.04 0.01 -0.01 14 1 0.19 -0.16 -0.33 -0.12 0.07 -0.08 0.13 -0.02 0.06 15 6 -0.03 0.00 0.02 0.00 -0.01 0.00 -0.13 0.00 0.01 16 6 0.02 -0.02 -0.03 0.03 -0.01 -0.01 -0.06 0.10 0.05 17 6 0.02 0.02 -0.03 -0.03 -0.01 0.01 -0.06 -0.10 0.05 18 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 0.05 19 1 0.05 -0.10 0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 20 1 0.05 0.10 0.04 -0.01 0.01 0.03 0.27 -0.52 -0.16 21 1 -0.03 0.00 0.01 0.00 0.04 0.00 -0.20 0.00 0.11 22 8 -0.01 0.02 0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 23 8 -0.01 -0.02 0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 31 32 33 A A A Frequencies -- 1080.2097 1111.3747 1163.9678 Red. masses -- 3.0193 1.7462 1.5058 Frc consts -- 2.0757 1.2708 1.2020 IR Inten -- 1.4122 4.7888 9.4498 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.03 0.11 0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 3 1 0.03 0.03 -0.01 -0.11 0.18 0.08 0.02 -0.04 -0.02 4 1 -0.01 -0.03 0.05 -0.08 0.24 0.07 -0.01 0.02 0.01 5 1 -0.03 0.03 0.01 -0.11 -0.18 0.08 0.02 0.04 -0.02 6 1 0.01 -0.03 -0.05 -0.08 -0.24 0.07 -0.01 -0.02 0.01 7 6 -0.01 0.00 0.01 -0.01 0.10 0.04 0.00 0.00 0.00 8 1 -0.02 -0.02 0.03 0.04 0.46 -0.16 0.00 0.03 -0.02 9 6 0.01 -0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 10 1 0.02 -0.01 -0.02 0.19 0.02 -0.24 -0.01 0.00 0.05 11 6 0.01 0.00 -0.01 0.00 -0.10 0.04 0.00 0.00 0.00 12 1 0.02 -0.02 -0.03 0.04 -0.46 -0.16 0.00 -0.03 -0.02 13 6 -0.01 -0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 14 1 -0.02 -0.01 0.02 0.19 -0.02 -0.24 -0.01 0.00 0.05 15 6 0.00 -0.14 0.00 0.01 0.00 0.00 0.04 0.00 0.18 16 6 0.13 0.00 -0.18 0.02 -0.01 -0.01 0.02 0.03 -0.01 17 6 -0.13 0.00 0.18 0.02 0.01 -0.01 0.02 -0.03 -0.01 18 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 0.01 19 1 0.60 -0.07 0.07 -0.05 -0.08 0.02 0.07 0.13 -0.07 20 1 -0.60 -0.07 -0.07 -0.05 0.08 0.02 0.07 -0.13 -0.07 21 1 0.00 0.28 0.00 0.03 0.00 -0.02 0.46 0.00 -0.42 22 8 0.12 0.05 -0.09 -0.01 0.00 0.00 -0.03 -0.02 -0.04 23 8 -0.12 0.05 0.09 -0.01 0.00 0.00 -0.03 0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6598 1191.3276 1198.8520 Red. masses -- 1.1790 1.1627 1.9779 Frc consts -- 0.9798 0.9723 1.6749 IR Inten -- 65.2779 0.0072 235.6657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 3 1 0.14 -0.28 -0.14 0.02 -0.07 -0.03 -0.05 0.12 0.05 4 1 -0.03 0.01 0.04 0.04 -0.09 -0.02 -0.04 0.10 0.02 5 1 0.14 0.28 -0.14 -0.02 -0.07 0.03 -0.05 -0.12 0.05 6 1 -0.03 -0.01 0.04 -0.04 -0.09 0.02 -0.04 -0.10 0.02 7 6 0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 0.01 8 1 0.06 0.37 -0.22 0.06 0.36 -0.21 -0.03 -0.21 0.13 9 6 0.00 0.00 0.02 -0.02 -0.04 0.06 -0.01 0.00 0.00 10 1 -0.22 -0.02 0.34 -0.24 -0.05 0.49 0.13 0.01 -0.19 11 6 0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 0.01 12 1 0.06 -0.37 -0.22 -0.06 0.36 0.21 -0.03 0.21 0.13 13 6 0.00 0.00 0.02 0.02 -0.04 -0.06 -0.01 0.00 0.00 14 1 -0.22 0.02 0.34 0.24 -0.05 -0.49 0.13 -0.01 -0.19 15 6 0.04 0.00 -0.04 0.00 0.00 0.00 0.11 0.00 -0.06 16 6 0.03 0.01 -0.02 0.00 0.00 0.00 0.06 0.04 -0.06 17 6 0.03 -0.01 -0.02 0.00 0.00 0.00 0.06 -0.04 -0.06 18 1 0.12 0.00 -0.02 0.00 -0.01 0.00 0.17 0.00 -0.04 19 1 0.03 0.06 -0.07 0.03 0.00 0.01 0.37 0.35 -0.20 20 1 0.03 -0.06 -0.07 -0.03 0.00 -0.01 0.37 -0.35 -0.20 21 1 -0.03 0.00 0.05 0.00 0.01 0.00 0.02 0.00 0.05 22 8 -0.04 0.00 0.03 0.00 0.00 0.00 -0.11 -0.03 0.08 23 8 -0.04 0.00 0.03 0.00 0.00 0.00 -0.11 0.03 0.08 37 38 39 A A A Frequencies -- 1212.5837 1233.9268 1290.5956 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3209 4.8129 3.6959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 0.00 0.03 2 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.03 3 1 0.00 0.00 0.00 0.15 -0.22 -0.15 0.09 -0.42 -0.14 4 1 0.00 0.00 0.00 -0.25 0.43 0.28 -0.16 0.48 0.15 5 1 0.00 0.00 0.00 0.15 0.22 -0.15 -0.09 -0.42 0.14 6 1 0.00 0.00 0.00 -0.25 -0.43 0.28 0.16 0.48 -0.15 7 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 8 1 0.00 0.01 0.00 -0.02 -0.17 0.09 -0.01 0.02 -0.01 9 6 0.00 0.00 0.00 0.04 -0.01 0.03 0.02 0.00 0.01 10 1 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.02 -0.01 0.01 11 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 12 1 0.00 0.01 0.00 -0.02 0.17 0.09 0.01 0.02 0.01 13 6 0.00 0.00 0.00 0.04 0.01 0.03 -0.02 0.00 -0.01 14 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.02 -0.01 -0.01 15 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 -0.03 0.01 0.00 0.00 0.01 0.01 -0.01 17 6 -0.02 0.00 0.03 0.01 0.00 0.00 -0.01 0.01 0.01 18 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 19 1 -0.03 -0.08 0.02 -0.11 -0.06 0.01 -0.03 -0.06 0.04 20 1 0.03 -0.08 -0.02 -0.11 0.06 0.01 0.03 -0.06 -0.04 21 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 22 8 0.01 0.01 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 23 8 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0112 1324.0201 1370.2923 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5260 9.8571 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 2 6 0.00 0.00 0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 3 1 0.00 0.07 0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 4 1 0.02 -0.06 -0.03 0.13 -0.27 -0.14 0.13 -0.29 -0.13 5 1 0.00 0.07 -0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 6 1 -0.02 -0.07 0.03 0.13 0.27 -0.13 -0.13 -0.29 0.13 7 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 8 1 0.00 0.01 -0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 9 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 10 1 0.00 0.00 -0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 11 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 12 1 0.00 0.01 0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 13 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 14 1 0.00 0.00 0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 17 6 -0.06 0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 18 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.36 -0.46 0.22 0.14 0.07 -0.02 0.01 0.00 0.00 20 1 0.36 -0.46 -0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 21 1 0.00 0.40 0.00 0.01 0.00 -0.01 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 43 44 45 A A A Frequencies -- 1405.1418 1459.6372 1461.2530 Red. masses -- 1.5824 1.3463 2.8436 Frc consts -- 1.8408 1.6900 3.5775 IR Inten -- 2.7882 5.4394 58.7485 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 2 6 -0.06 -0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 3 1 -0.11 0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 4 1 -0.06 0.18 0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 5 1 0.11 0.23 -0.08 0.01 0.00 0.00 0.02 0.20 -0.10 6 1 0.06 0.18 -0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 7 6 0.00 -0.06 0.02 0.00 0.00 0.00 0.01 0.09 -0.05 8 1 0.06 0.40 -0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 9 6 -0.06 0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 10 1 0.15 0.05 -0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 11 6 0.00 -0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 12 1 -0.06 0.40 0.25 0.00 0.01 0.01 0.01 0.12 0.08 13 6 0.06 0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 0.05 14 1 -0.15 0.05 0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 16 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 17 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 18 1 0.00 -0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 19 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.17 20 1 0.00 0.00 0.00 -0.10 0.15 0.05 -0.41 0.16 0.17 21 1 0.00 -0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 22 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 23 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 46 47 48 A A A Frequencies -- 1483.5658 1518.1598 1539.0054 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6994 0.8049 9.8830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.03 -0.04 0.03 -0.04 -0.04 0.04 2 6 -0.01 0.03 0.01 0.03 -0.04 -0.03 -0.04 0.04 0.04 3 1 -0.11 0.10 0.09 0.45 0.21 0.01 0.44 0.23 0.02 4 1 -0.06 0.07 0.08 0.01 0.24 -0.43 0.00 0.25 -0.42 5 1 -0.11 -0.10 0.09 -0.45 0.21 -0.01 0.44 -0.23 0.02 6 1 -0.06 -0.07 0.08 -0.01 0.24 0.43 0.00 -0.25 -0.42 7 6 -0.02 0.12 0.04 -0.01 -0.01 0.02 0.00 -0.04 0.02 8 1 -0.07 -0.25 0.26 0.00 0.06 -0.02 0.00 0.03 -0.02 9 6 0.06 0.00 -0.13 0.00 0.01 -0.01 0.01 0.01 -0.02 10 1 -0.22 -0.01 0.48 -0.01 0.01 0.02 -0.02 0.01 0.01 11 6 -0.02 -0.12 0.04 0.01 -0.01 -0.02 0.00 0.04 0.02 12 1 -0.07 0.25 0.26 0.00 0.06 0.02 0.00 -0.03 -0.02 13 6 0.06 0.00 -0.13 0.00 0.01 0.01 0.01 -0.01 -0.02 14 1 -0.22 0.01 0.48 0.01 0.01 -0.02 -0.02 -0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 17 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 18 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 19 1 -0.04 -0.02 0.04 0.02 0.01 0.00 -0.07 -0.03 0.05 20 1 -0.04 0.02 0.04 -0.02 0.01 0.00 -0.07 0.03 0.05 21 1 -0.01 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1568.9728 1573.4628 1613.1472 Red. masses -- 2.6930 1.2348 3.8025 Frc consts -- 3.9058 1.8012 5.8300 IR Inten -- 18.6392 1.1944 1.7835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.00 -0.01 0.00 0.02 0.01 -0.03 2 6 -0.02 -0.02 0.01 0.00 0.01 0.00 -0.02 0.01 0.03 3 1 0.31 0.01 -0.06 -0.07 0.00 0.02 0.21 0.00 -0.07 4 1 0.06 0.04 -0.26 -0.01 0.00 0.06 0.03 0.05 -0.13 5 1 0.31 -0.01 -0.06 -0.07 0.00 0.02 -0.21 0.00 0.07 6 1 0.06 -0.04 -0.26 -0.01 0.00 0.06 -0.03 0.05 0.13 7 6 0.02 0.19 -0.09 0.00 -0.05 0.02 0.07 0.12 -0.21 8 1 -0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 -0.44 0.09 9 6 -0.03 -0.08 0.09 0.01 0.02 -0.02 -0.08 -0.09 0.21 10 1 0.03 -0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 -0.24 11 6 0.02 -0.19 -0.09 0.00 0.05 0.02 -0.07 0.12 0.22 12 1 -0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 -0.44 -0.09 13 6 -0.03 0.08 0.09 0.01 -0.02 -0.02 0.08 -0.09 -0.21 14 1 0.03 0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 0.24 15 6 -0.06 0.00 0.03 -0.08 0.00 0.03 0.00 0.00 0.00 16 6 0.00 -0.13 0.01 0.01 0.05 -0.01 -0.01 0.00 0.00 17 6 0.00 0.13 0.01 0.01 -0.05 -0.01 0.01 0.00 0.00 18 1 0.38 0.00 0.12 0.66 0.00 0.19 0.00 0.00 0.00 19 1 0.08 0.05 -0.13 -0.04 -0.02 0.04 0.02 -0.01 0.02 20 1 0.08 -0.05 -0.13 -0.04 0.02 0.04 -0.02 -0.01 -0.02 21 1 0.23 0.00 -0.36 0.38 0.00 -0.57 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7099 3016.5005 3032.3280 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7451 IR Inten -- 203.6970 36.2148 76.4937 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.03 -0.03 0.02 2 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.03 0.03 0.02 3 1 0.00 0.00 -0.01 -0.09 0.13 -0.36 -0.10 0.15 -0.41 4 1 0.01 0.00 0.00 0.53 0.18 0.15 0.49 0.16 0.14 5 1 0.00 0.00 -0.01 0.09 0.13 0.36 -0.10 -0.16 -0.43 6 1 0.01 0.00 0.00 -0.53 0.18 -0.15 0.49 -0.16 0.14 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 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 15 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 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 55 56 57 A A A Frequencies -- 3033.4180 3058.2838 3111.4955 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2505 IR Inten -- 3.7312 54.7735 40.9674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 2 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 3 1 0.11 -0.21 0.54 0.10 -0.19 0.49 0.00 0.00 0.00 4 1 0.35 0.13 0.08 0.42 0.15 0.10 0.00 0.00 0.00 5 1 -0.11 -0.20 -0.53 0.10 0.19 0.49 0.00 0.00 0.00 6 1 -0.36 0.13 -0.09 0.42 -0.15 0.10 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.96 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.07 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 -- 3160.3540 3163.3315 3182.8061 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0056 2.4062 29.6846 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 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 4 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 5 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 6 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 7 6 -0.01 0.01 0.02 -0.01 0.01 0.01 0.02 -0.02 -0.04 8 1 0.13 -0.16 -0.24 0.08 -0.11 -0.16 -0.26 0.31 0.49 9 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 10 1 -0.08 0.62 -0.03 -0.09 0.67 -0.03 -0.04 0.31 -0.02 11 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 -0.02 -0.02 0.04 12 1 -0.13 -0.16 0.24 0.08 0.10 -0.16 0.26 0.31 -0.49 13 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 14 1 0.09 0.62 0.03 -0.09 -0.66 -0.03 0.04 0.31 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 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 -- 3198.6383 3240.2293 3259.6116 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2843 0.3588 8.2295 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 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 11 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.00 0.00 -0.21 0.43 0.51 -0.20 0.44 0.51 20 1 0.00 0.00 0.00 0.21 0.43 -0.52 -0.20 -0.44 0.51 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 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 -- 923.882911806.429811945.94032 X 0.99964 0.00000 -0.02684 Y 0.00000 1.00000 0.00000 Z 0.02684 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95343 0.99907 0.92744 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.7 (Joules/Mol) 121.38783 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.92 189.70 233.98 241.22 (Kelvin) 334.60 380.66 562.77 759.00 790.30 838.20 859.49 1008.57 1071.34 1123.97 1176.32 1177.46 1205.12 1222.08 1247.17 1332.11 1383.32 1383.72 1398.67 1450.48 1463.08 1474.67 1513.38 1542.86 1554.18 1599.02 1674.69 1708.78 1714.05 1724.88 1744.64 1775.34 1856.88 1877.62 1904.97 1971.54 2021.68 2100.09 2102.41 2134.52 2184.29 2214.28 2257.40 2263.86 2320.96 4268.43 4340.07 4362.84 4364.41 4400.18 4476.74 4547.04 4551.32 4579.34 4602.12 4661.96 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158438 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.632 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.100 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133005D-72 -72.876132 -167.803495 Total V=0 0.126374D+17 16.101659 37.075439 Vib (Bot) 0.279678D-86 -86.553341 -199.296433 Vib (Bot) 1 0.313256D+01 0.495899 1.141851 Vib (Bot) 2 0.184219D+01 0.265334 0.610953 Vib (Bot) 3 0.154550D+01 0.189069 0.435348 Vib (Bot) 4 0.124215D+01 0.094174 0.216843 Vib (Bot) 5 0.120294D+01 0.080246 0.184772 Vib (Bot) 6 0.845966D+00 -0.072647 -0.167277 Vib (Bot) 7 0.732483D+00 -0.135203 -0.311315 Vib (Bot) 8 0.458608D+00 -0.338558 -0.779560 Vib (Bot) 9 0.303863D+00 -0.517322 -1.191178 Vib (Bot) 10 0.285898D+00 -0.543789 -1.252121 Vib (Bot) 11 0.260890D+00 -0.583542 -1.343656 Vib (Bot) 12 0.250632D+00 -0.600964 -1.383771 Vib (V=0) 0.265735D+03 2.424449 5.582500 Vib (V=0) 1 0.367221D+01 0.564928 1.300794 Vib (V=0) 2 0.240884D+01 0.381807 0.879143 Vib (V=0) 3 0.212437D+01 0.327230 0.753475 Vib (V=0) 4 0.183900D+01 0.264583 0.609225 Vib (V=0) 5 0.180272D+01 0.255928 0.589296 Vib (V=0) 6 0.148268D+01 0.171047 0.393851 Vib (V=0) 7 0.138687D+01 0.142034 0.327046 Vib (V=0) 8 0.117847D+01 0.071318 0.164217 Vib (V=0) 9 0.108509D+01 0.035467 0.081665 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062008 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645105D+06 5.809630 13.377168 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000363 -0.000000118 -0.000001242 2 6 -0.000000112 -0.000000378 -0.000001177 3 1 -0.000001118 -0.000000074 -0.000000925 4 1 -0.000000189 -0.000000010 -0.000001725 5 1 -0.000000813 0.000000062 -0.000001024 6 1 -0.000000294 0.000000025 -0.000001468 7 6 0.000000711 -0.000000055 0.000000105 8 1 0.000001315 -0.000000035 -0.000000068 9 6 0.000000856 0.000000073 -0.000000368 10 1 0.000000733 0.000000097 -0.000000253 11 6 -0.000000051 0.000000633 -0.000000805 12 1 0.000001555 -0.000000003 0.000000019 13 6 0.000000331 -0.000000188 -0.000000151 14 1 -0.000000312 0.000000022 -0.000000127 15 6 0.000000499 0.000011416 0.000003338 16 6 -0.000001432 0.000001299 0.000000824 17 6 0.000001580 0.000001176 -0.000001087 18 1 0.000000282 -0.000000975 0.000002069 19 1 0.000000090 0.000000375 0.000000534 20 1 -0.000001809 0.000000310 -0.000000093 21 1 0.000000028 0.000001854 0.000002121 22 8 -0.000005491 -0.000007759 0.000001471 23 8 0.000004004 -0.000007747 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011416 RMS 0.000002273 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007344 RMS 0.000000928 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11630 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27962 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32976 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40584 Eigenvalues --- 0.42544 0.43450 0.44315 Eigenvectors required to have negative eigenvalues: R12 R16 D73 D75 D79 1 0.56946 0.56942 0.17309 -0.17306 -0.15255 D82 D31 D47 D10 D19 1 0.15253 0.12041 -0.12040 -0.11463 0.11463 Angle between quadratic step and forces= 81.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013441 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R2 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R3 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R4 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R5 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R6 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R7 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R8 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R9 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R10 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R11 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R12 4.34822 0.00000 0.00000 0.00011 0.00011 4.34833 R13 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R14 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34844 0.00000 0.00000 -0.00011 -0.00011 4.34832 R17 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 R18 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R19 2.68443 -0.00001 0.00000 -0.00003 -0.00003 2.68440 R20 2.68436 0.00001 0.00000 0.00003 0.00003 2.68440 R21 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R22 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63213 0.00000 0.00000 0.00000 0.00000 2.63212 A1 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A2 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A3 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A4 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A5 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A6 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A7 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A8 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A9 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A10 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A11 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A12 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A13 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A14 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A15 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A16 2.10604 0.00000 0.00000 0.00003 0.00003 2.10607 A17 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A18 1.64398 0.00000 0.00000 -0.00004 -0.00004 1.64394 A19 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A20 1.69853 0.00000 0.00000 -0.00004 -0.00004 1.69849 A21 1.73622 0.00000 0.00000 0.00004 0.00004 1.73626 A22 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A23 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A24 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A25 2.10610 0.00000 0.00000 -0.00003 -0.00003 2.10607 A26 2.02367 0.00000 0.00000 0.00001 0.00001 2.02368 A27 1.64389 0.00000 0.00000 0.00004 0.00004 1.64394 A28 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A29 1.69845 0.00000 0.00000 0.00004 0.00004 1.69849 A30 1.73630 0.00000 0.00000 -0.00003 -0.00003 1.73626 A31 1.93005 0.00000 0.00000 -0.00001 -0.00001 1.93005 A32 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A33 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A34 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A35 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A36 1.87260 0.00000 0.00000 0.00001 0.00001 1.87260 A37 1.86836 0.00000 0.00000 0.00002 0.00002 1.86838 A38 1.54600 0.00000 0.00000 0.00005 0.00005 1.54605 A39 1.78488 0.00000 0.00000 -0.00005 -0.00005 1.78483 A40 2.22091 0.00000 0.00000 -0.00002 -0.00002 2.22089 A41 1.90154 0.00000 0.00000 0.00002 0.00002 1.90156 A42 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A43 1.86840 0.00000 0.00000 -0.00002 -0.00002 1.86838 A44 1.54608 0.00000 0.00000 -0.00003 -0.00003 1.54605 A45 1.78478 0.00000 0.00000 0.00005 0.00005 1.78483 A46 2.22087 0.00000 0.00000 0.00002 0.00002 2.22089 A47 1.90157 0.00000 0.00000 -0.00001 -0.00001 1.90156 A48 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A49 1.84718 0.00000 0.00000 0.00003 0.00003 1.84721 A50 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 D1 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 D2 2.01825 0.00000 0.00000 0.00030 0.00030 2.01855 D3 -2.16760 0.00000 0.00000 0.00029 0.00029 -2.16732 D4 -2.01885 0.00000 0.00000 0.00030 0.00030 -2.01855 D5 -0.00031 0.00000 0.00000 0.00031 0.00031 0.00000 D6 2.09703 0.00000 0.00000 0.00029 0.00029 2.09732 D7 2.16703 0.00000 0.00000 0.00028 0.00028 2.16732 D8 -2.09761 0.00000 0.00000 0.00029 0.00029 -2.09732 D9 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D10 0.55069 0.00000 0.00000 -0.00021 -0.00021 0.55048 D11 -3.00518 0.00000 0.00000 -0.00016 -0.00016 -3.00534 D12 -1.21328 0.00000 0.00000 -0.00014 -0.00014 -1.21342 D13 2.72563 0.00000 0.00000 -0.00021 -0.00021 2.72542 D14 -0.83023 0.00000 0.00000 -0.00016 -0.00016 -0.83039 D15 0.96167 0.00000 0.00000 -0.00014 -0.00014 0.96153 D16 -1.55787 0.00000 0.00000 -0.00022 -0.00022 -1.55809 D17 1.16945 0.00000 0.00000 -0.00017 -0.00017 1.16928 D18 2.96134 0.00000 0.00000 -0.00015 -0.00015 2.96120 D19 -0.55027 0.00000 0.00000 -0.00021 -0.00021 -0.55048 D20 3.00549 0.00000 0.00000 -0.00015 -0.00015 3.00534 D21 1.21356 0.00000 0.00000 -0.00014 -0.00014 1.21342 D22 -2.72522 0.00000 0.00000 -0.00021 -0.00021 -2.72543 D23 0.83054 0.00000 0.00000 -0.00015 -0.00015 0.83039 D24 -0.96139 0.00000 0.00000 -0.00014 -0.00014 -0.96153 D25 1.55830 0.00000 0.00000 -0.00022 -0.00022 1.55809 D26 -1.16912 0.00000 0.00000 -0.00016 -0.00016 -1.16928 D27 -2.96105 0.00000 0.00000 -0.00015 -0.00015 -2.96120 D28 2.81014 0.00000 0.00000 0.00004 0.00004 2.81018 D29 0.09521 0.00000 0.00000 -0.00001 -0.00001 0.09520 D30 -1.73967 0.00000 0.00000 -0.00003 -0.00003 -1.73970 D31 -0.58099 0.00000 0.00000 0.00003 0.00003 -0.58096 D32 2.98726 0.00000 0.00000 -0.00002 -0.00002 2.98724 D33 1.15238 0.00000 0.00000 -0.00004 -0.00004 1.15234 D34 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D35 2.89294 0.00000 0.00000 0.00005 0.00005 2.89298 D36 -2.89302 0.00000 0.00000 0.00004 0.00004 -2.89298 D37 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D38 1.12721 0.00000 0.00000 -0.00015 -0.00015 1.12706 D39 -1.11960 0.00000 0.00000 -0.00015 -0.00015 -1.11975 D40 3.12516 0.00000 0.00000 -0.00015 -0.00015 3.12502 D41 -0.99635 0.00000 0.00000 -0.00016 -0.00016 -0.99651 D42 3.04003 0.00000 0.00000 -0.00017 -0.00017 3.03987 D43 1.00161 0.00000 0.00000 -0.00016 -0.00016 1.00145 D44 -3.11050 0.00000 0.00000 -0.00016 -0.00016 -3.11066 D45 0.92588 0.00000 0.00000 -0.00016 -0.00016 0.92572 D46 -1.11254 0.00000 0.00000 -0.00016 -0.00016 -1.11270 D47 0.58093 0.00000 0.00000 0.00003 0.00003 0.58096 D48 -2.98722 0.00000 0.00000 -0.00002 -0.00002 -2.98724 D49 -1.15230 0.00000 0.00000 -0.00004 -0.00004 -1.15234 D50 -2.81023 0.00000 0.00000 0.00005 0.00005 -2.81018 D51 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09520 D52 1.73972 0.00000 0.00000 -0.00002 -0.00002 1.73970 D53 -1.12691 0.00000 0.00000 -0.00015 -0.00015 -1.12706 D54 1.11990 0.00000 0.00000 -0.00015 -0.00015 1.11975 D55 -3.12486 0.00000 0.00000 -0.00015 -0.00015 -3.12502 D56 0.99667 0.00000 0.00000 -0.00016 -0.00016 0.99651 D57 -3.03970 0.00000 0.00000 -0.00016 -0.00016 -3.03987 D58 -1.00128 0.00000 0.00000 -0.00017 -0.00017 -1.00145 D59 3.11082 0.00000 0.00000 -0.00016 -0.00016 3.11066 D60 -0.92556 0.00000 0.00000 -0.00016 -0.00016 -0.92572 D61 1.11287 0.00000 0.00000 -0.00017 -0.00017 1.11270 D62 2.37611 0.00000 0.00000 -0.00007 -0.00007 2.37604 D63 -1.78317 0.00000 0.00000 -0.00007 -0.00007 -1.78325 D64 0.30151 0.00000 0.00000 -0.00007 -0.00007 0.30144 D65 -2.37616 0.00000 0.00000 0.00012 0.00012 -2.37604 D66 1.78311 0.00000 0.00000 0.00014 0.00014 1.78325 D67 -0.30158 0.00000 0.00000 0.00014 0.00014 -0.30144 D68 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D69 1.77272 0.00000 0.00000 0.00013 0.00013 1.77285 D70 -1.91808 0.00000 0.00000 0.00014 0.00014 -1.91794 D71 -1.77296 0.00000 0.00000 0.00011 0.00011 -1.77285 D72 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D73 2.59232 0.00000 0.00000 0.00007 0.00007 2.59239 D74 1.91780 0.00000 0.00000 0.00014 0.00014 1.91794 D75 -2.59249 0.00000 0.00000 0.00009 0.00009 -2.59240 D76 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D77 2.16080 0.00000 0.00000 -0.00014 -0.00014 2.16065 D78 0.18732 0.00000 0.00000 -0.00015 -0.00015 0.18717 D79 -2.47162 0.00000 0.00000 -0.00012 -0.00012 -2.47174 D80 -2.16064 0.00000 0.00000 -0.00001 -0.00001 -2.16065 D81 -0.18715 0.00000 0.00000 -0.00002 -0.00002 -0.18717 D82 2.47174 0.00000 0.00000 0.00000 0.00000 2.47174 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000547 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-1.282293D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5577 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0983 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0983 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0987 -DE/DX = 0.0 ! ! R7 R(2,13) 1.5146 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0871 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3828 -DE/DX = 0.0 ! ! R10 R(7,11) 1.4114 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0889 -DE/DX = 0.0 ! ! R12 R(9,17) 2.301 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0871 -DE/DX = 0.0 ! ! R14 R(11,13) 1.3828 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0889 -DE/DX = 0.0 ! ! R16 R(13,16) 2.3011 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0936 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.9625 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1842 -DE/DX = 0.0 ! ! A3 A(2,1,9) 112.8253 -DE/DX = 0.0 ! ! A4 A(3,1,4) 105.3242 -DE/DX = 0.0 ! ! A5 A(3,1,9) 110.1654 -DE/DX = 0.0 ! ! A6 A(4,1,9) 108.0575 -DE/DX = 0.0 ! ! A7 A(1,2,5) 110.9631 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.1841 -DE/DX = 0.0 ! ! A9 A(1,2,13) 112.8255 -DE/DX = 0.0 ! ! A10 A(5,2,6) 105.3233 -DE/DX = 0.0 ! ! A11 A(5,2,13) 110.1642 -DE/DX = 0.0 ! ! A12 A(6,2,13) 108.0587 -DE/DX = 0.0 ! ! A13 A(8,7,9) 120.1313 -DE/DX = 0.0 ! ! A14 A(8,7,11) 119.762 -DE/DX = 0.0 ! ! A15 A(9,7,11) 118.541 -DE/DX = 0.0 ! ! A16 A(1,9,7) 120.6672 -DE/DX = 0.0 ! ! A17 A(1,9,10) 115.9492 -DE/DX = 0.0 ! ! A18 A(1,9,17) 94.1929 -DE/DX = 0.0 ! ! A19 A(7,9,10) 119.0006 -DE/DX = 0.0 ! ! A20 A(7,9,17) 97.3189 -DE/DX = 0.0 ! ! A21 A(10,9,17) 99.4781 -DE/DX = 0.0 ! ! A22 A(7,11,12) 119.762 -DE/DX = 0.0 ! ! A23 A(7,11,13) 118.5414 -DE/DX = 0.0 ! ! A24 A(12,11,13) 120.1306 -DE/DX = 0.0 ! ! A25 A(2,13,11) 120.6706 -DE/DX = 0.0 ! ! A26 A(2,13,14) 115.9479 -DE/DX = 0.0 ! ! A27 A(2,13,16) 94.1881 -DE/DX = 0.0 ! ! A28 A(11,13,14) 119.0007 -DE/DX = 0.0 ! ! A29 A(11,13,16) 97.314 -DE/DX = 0.0 ! ! A30 A(14,13,16) 99.4824 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5839 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5603 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5616 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.8905 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.8905 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.292 -DE/DX = 0.0 ! ! A37 A(13,16,17) 107.0493 -DE/DX = 0.0 ! ! A38 A(13,16,19) 88.5794 -DE/DX = 0.0 ! ! A39 A(13,16,23) 102.2662 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2488 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.9501 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.4624 -DE/DX = 0.0 ! ! A43 A(9,17,16) 107.0515 -DE/DX = 0.0 ! ! A44 A(9,17,20) 88.584 -DE/DX = 0.0 ! ! A45 A(9,17,22) 102.2606 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2464 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.9519 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.4617 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8359 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8374 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.0167 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 115.6372 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) -124.1945 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -115.6715 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -0.0175 -DE/DX = 0.0 ! ! D6 D(4,1,2,13) 120.1508 -DE/DX = 0.0 ! ! D7 D(9,1,2,5) 124.1619 -DE/DX = 0.0 ! ! D8 D(9,1,2,6) -120.1841 -DE/DX = 0.0 ! ! D9 D(9,1,2,13) -0.0158 -DE/DX = 0.0 ! ! D10 D(2,1,9,7) 31.5519 -DE/DX = 0.0 ! ! D11 D(2,1,9,10) -172.184 -DE/DX = 0.0 ! ! D12 D(2,1,9,17) -69.5161 -DE/DX = 0.0 ! ! D13 D(3,1,9,7) 156.1674 -DE/DX = 0.0 ! ! D14 D(3,1,9,10) -47.5686 -DE/DX = 0.0 ! ! D15 D(3,1,9,17) 55.0994 -DE/DX = 0.0 ! ! D16 D(4,1,9,7) -89.2595 -DE/DX = 0.0 ! ! D17 D(4,1,9,10) 67.0046 -DE/DX = 0.0 ! ! D18 D(4,1,9,17) 169.6725 -DE/DX = 0.0 ! ! D19 D(1,2,13,11) -31.5281 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) 172.2021 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) 69.5319 -DE/DX = 0.0 ! ! D22 D(5,2,13,11) -156.1436 -DE/DX = 0.0 ! ! D23 D(5,2,13,14) 47.5866 -DE/DX = 0.0 ! ! D24 D(5,2,13,16) -55.0836 -DE/DX = 0.0 ! ! D25 D(6,2,13,11) 89.2842 -DE/DX = 0.0 ! ! D26 D(6,2,13,14) -66.9856 -DE/DX = 0.0 ! ! D27 D(6,2,13,16) -169.6558 -DE/DX = 0.0 ! ! D28 D(8,7,9,1) 161.0094 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) 5.455 -DE/DX = 0.0 ! ! D30 D(8,7,9,17) -99.6756 -DE/DX = 0.0 ! ! D31 D(11,7,9,1) -33.2883 -DE/DX = 0.0 ! ! D32 D(11,7,9,10) 171.1573 -DE/DX = 0.0 ! ! D33 D(11,7,9,17) 66.0266 -DE/DX = 0.0 ! ! D34 D(8,7,11,12) -0.0015 -DE/DX = 0.0 ! ! D35 D(8,7,11,13) 165.7531 -DE/DX = 0.0 ! ! D36 D(9,7,11,12) -165.7579 -DE/DX = 0.0 ! ! D37 D(9,7,11,13) -0.0033 -DE/DX = 0.0 ! ! D38 D(1,9,17,16) 64.5841 -DE/DX = 0.0 ! ! D39 D(1,9,17,20) -64.1484 -DE/DX = 0.0 ! ! D40 D(1,9,17,22) 179.0587 -DE/DX = 0.0 ! ! D41 D(7,9,17,16) -57.0865 -DE/DX = 0.0 ! ! D42 D(7,9,17,20) 174.181 -DE/DX = 0.0 ! ! D43 D(7,9,17,22) 57.3881 -DE/DX = 0.0 ! ! D44 D(10,9,17,16) -178.2183 -DE/DX = 0.0 ! ! D45 D(10,9,17,20) 53.0492 -DE/DX = 0.0 ! ! D46 D(10,9,17,22) -63.7437 -DE/DX = 0.0 ! ! D47 D(7,11,13,2) 33.2849 -DE/DX = 0.0 ! ! D48 D(7,11,13,14) -171.155 -DE/DX = 0.0 ! ! D49 D(7,11,13,16) -66.0222 -DE/DX = 0.0 ! ! D50 D(12,11,13,2) -161.0145 -DE/DX = 0.0 ! ! D51 D(12,11,13,14) -5.4544 -DE/DX = 0.0 ! ! D52 D(12,11,13,16) 99.6784 -DE/DX = 0.0 ! ! D53 D(2,13,16,17) -64.5674 -DE/DX = 0.0 ! ! D54 D(2,13,16,19) 64.1655 -DE/DX = 0.0 ! ! D55 D(2,13,16,23) -179.0415 -DE/DX = 0.0 ! ! D56 D(11,13,16,17) 57.105 -DE/DX = 0.0 ! ! D57 D(11,13,16,19) -174.1622 -DE/DX = 0.0 ! ! D58 D(11,13,16,23) -57.3692 -DE/DX = 0.0 ! ! D59 D(14,13,16,17) 178.2367 -DE/DX = 0.0 ! ! D60 D(14,13,16,19) -53.0304 -DE/DX = 0.0 ! ! D61 D(14,13,16,23) 63.7626 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 136.1411 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -102.1683 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) 17.2755 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -136.144 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 102.1646 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) -17.2793 -DE/DX = 0.0 ! ! D68 D(13,16,17,9) -0.0105 -DE/DX = 0.0 ! ! D69 D(13,16,17,20) 101.5692 -DE/DX = 0.0 ! ! D70 D(13,16,17,22) -109.8981 -DE/DX = 0.0 ! ! D71 D(19,16,17,9) -101.5832 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0035 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 148.5292 -DE/DX = 0.0 ! ! D74 D(23,16,17,9) 109.8817 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -148.5386 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0059 -DE/DX = 0.0 ! ! D77 D(13,16,23,15) 123.8046 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) 10.7325 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -141.6136 -DE/DX = 0.0 ! ! D80 D(9,17,22,15) -123.7955 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) -10.7229 -DE/DX = 0.0 ! ! 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POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 9 minutes 34.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 17:28:00 2017.