Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7556. 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 21-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO p roduct\Exo Frozen TS B3LYP opt to minimum ex2 jjr115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq b3lyp/6-31g(d) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------------- Exo Frozen TS B3LYP opt to minimum ex2 jjr115 --------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.05398 -0.64149 -0.73806 C -1.21983 -1.36578 0.05817 C -1.10051 1.36849 0.18182 C -1.99834 0.794 -0.67025 C 0.65519 -0.63382 -1.04288 H 0.26085 -1.3565 -1.72601 C 0.66762 0.73469 -0.96362 H 0.33893 1.53018 -1.60266 H -0.89381 2.43953 0.15178 H -1.08364 -2.43748 -0.08793 C -0.68216 0.68967 1.46 H 0.32621 1.03614 1.76343 H -1.37097 1.03711 2.25979 C -0.72321 -0.84781 1.38006 H 0.27606 -1.275 1.60301 H -1.39904 -1.24147 2.16923 O 1.72911 1.15362 -0.12798 O 1.6916 -1.17233 -0.25297 C 2.39517 -0.04834 0.3455 H 2.28476 -0.10599 1.43564 H 3.42575 -0.04487 -0.03363 H -2.63276 -1.09987 -1.53442 H -2.5377 1.37036 -1.41504 Add virtual bond connecting atoms C5 and C2 Dist= 4.34D+00. Add virtual bond connecting atoms H6 and C2 Dist= 4.38D+00. Add virtual bond connecting atoms C7 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H8 and C3 Dist= 4.34D+00. Add virtual bond connecting atoms H8 and H9 Dist= 4.40D+00. The following ModRedundant input section has been read: B 2 5 F B 3 7 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3618 estimate D2E/DX2 ! ! R2 R(1,4) 1.4382 estimate D2E/DX2 ! ! R3 R(1,22) 1.0859 estimate D2E/DX2 ! ! R4 R(2,5) 2.2943 Frozen ! ! R5 R(2,6) 2.3186 estimate D2E/DX2 ! ! R6 R(2,10) 1.0902 estimate D2E/DX2 ! ! R7 R(2,14) 1.5041 estimate D2E/DX2 ! ! R8 R(3,4) 1.3646 estimate D2E/DX2 ! ! R9 R(3,7) 2.2 Frozen ! ! R10 R(3,8) 2.2984 estimate D2E/DX2 ! ! R11 R(3,9) 1.0912 estimate D2E/DX2 ! ! R12 R(3,11) 1.5065 estimate D2E/DX2 ! ! R13 R(4,23) 1.0853 estimate D2E/DX2 ! ! R14 R(5,6) 1.0698 estimate D2E/DX2 ! ! R15 R(5,7) 1.3709 estimate D2E/DX2 ! ! R16 R(5,18) 1.41 estimate D2E/DX2 ! ! R17 R(7,8) 1.072 estimate D2E/DX2 ! ! R18 R(7,17) 1.4144 estimate D2E/DX2 ! ! R19 R(8,9) 2.3291 estimate D2E/DX2 ! ! R20 R(11,12) 1.1086 estimate D2E/DX2 ! ! R21 R(11,13) 1.1112 estimate D2E/DX2 ! ! R22 R(11,14) 1.5401 estimate D2E/DX2 ! ! R23 R(14,15) 1.1094 estimate D2E/DX2 ! ! R24 R(14,16) 1.1111 estimate D2E/DX2 ! ! R25 R(17,19) 1.4535 estimate D2E/DX2 ! ! R26 R(18,19) 1.4548 estimate D2E/DX2 ! ! R27 R(19,20) 1.0972 estimate D2E/DX2 ! ! R28 R(19,21) 1.0981 estimate D2E/DX2 ! ! A1 A(2,1,4) 118.66 estimate D2E/DX2 ! ! A2 A(2,1,22) 122.0567 estimate D2E/DX2 ! ! A3 A(4,1,22) 118.4579 estimate D2E/DX2 ! ! A4 A(1,2,5) 92.8845 estimate D2E/DX2 ! ! A5 A(1,2,6) 86.5095 estimate D2E/DX2 ! ! A6 A(1,2,10) 121.4016 estimate D2E/DX2 ! ! A7 A(1,2,14) 122.2064 estimate D2E/DX2 ! ! A8 A(5,2,10) 98.4656 estimate D2E/DX2 ! ! A9 A(5,2,14) 92.4108 estimate D2E/DX2 ! ! A10 A(6,2,10) 79.6897 estimate D2E/DX2 ! ! A11 A(6,2,14) 117.6493 estimate D2E/DX2 ! ! A12 A(10,2,14) 114.524 estimate D2E/DX2 ! ! A13 A(4,3,7) 94.7265 estimate D2E/DX2 ! ! A14 A(4,3,8) 87.5287 estimate D2E/DX2 ! ! A15 A(4,3,9) 121.3763 estimate D2E/DX2 ! ! A16 A(4,3,11) 121.5187 estimate D2E/DX2 ! ! A17 A(7,3,9) 96.6725 estimate D2E/DX2 ! ! A18 A(7,3,11) 95.0916 estimate D2E/DX2 ! ! A19 A(8,3,11) 121.0992 estimate D2E/DX2 ! ! A20 A(9,3,11) 114.3941 estimate D2E/DX2 ! ! A21 A(1,4,3) 118.3667 estimate D2E/DX2 ! ! A22 A(1,4,23) 118.5874 estimate D2E/DX2 ! ! A23 A(3,4,23) 122.1347 estimate D2E/DX2 ! ! A24 A(2,5,7) 107.3464 estimate D2E/DX2 ! ! A25 A(2,5,18) 102.1237 estimate D2E/DX2 ! ! A26 A(6,5,7) 135.6135 estimate D2E/DX2 ! ! A27 A(6,5,18) 111.7583 estimate D2E/DX2 ! ! A28 A(7,5,18) 110.0117 estimate D2E/DX2 ! ! A29 A(3,7,5) 108.0841 estimate D2E/DX2 ! ! A30 A(3,7,17) 102.1358 estimate D2E/DX2 ! ! A31 A(5,7,8) 134.7111 estimate D2E/DX2 ! ! A32 A(5,7,17) 109.6723 estimate D2E/DX2 ! ! A33 A(8,7,17) 111.2543 estimate D2E/DX2 ! ! A34 A(7,8,9) 90.17 estimate D2E/DX2 ! ! A35 A(3,11,12) 110.1205 estimate D2E/DX2 ! ! A36 A(3,11,13) 107.3157 estimate D2E/DX2 ! ! A37 A(3,11,14) 113.4772 estimate D2E/DX2 ! ! A38 A(12,11,13) 105.6118 estimate D2E/DX2 ! ! A39 A(12,11,14) 110.5152 estimate D2E/DX2 ! ! A40 A(13,11,14) 109.449 estimate D2E/DX2 ! ! A41 A(2,14,11) 113.4657 estimate D2E/DX2 ! ! A42 A(2,14,15) 109.9637 estimate D2E/DX2 ! ! A43 A(2,14,16) 107.5407 estimate D2E/DX2 ! ! A44 A(11,14,15) 110.4857 estimate D2E/DX2 ! ! A45 A(11,14,16) 109.4533 estimate D2E/DX2 ! ! A46 A(15,14,16) 105.588 estimate D2E/DX2 ! ! A47 A(7,17,19) 106.9445 estimate D2E/DX2 ! ! A48 A(5,18,19) 106.9094 estimate D2E/DX2 ! ! A49 A(17,19,18) 106.4562 estimate D2E/DX2 ! ! A50 A(17,19,20) 108.7234 estimate D2E/DX2 ! ! A51 A(17,19,21) 108.3607 estimate D2E/DX2 ! ! A52 A(18,19,20) 108.6298 estimate D2E/DX2 ! ! A53 A(18,19,21) 108.3173 estimate D2E/DX2 ! ! A54 A(20,19,21) 115.9523 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -66.3491 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -92.4068 estimate D2E/DX2 ! ! D3 D(4,1,2,10) -168.0882 estimate D2E/DX2 ! ! D4 D(4,1,2,14) 28.3265 estimate D2E/DX2 ! ! D5 D(22,1,2,5) 103.0824 estimate D2E/DX2 ! ! D6 D(22,1,2,6) 77.0247 estimate D2E/DX2 ! ! D7 D(22,1,2,10) 1.3434 estimate D2E/DX2 ! ! D8 D(22,1,2,14) -162.242 estimate D2E/DX2 ! ! D9 D(2,1,4,3) 0.6309 estimate D2E/DX2 ! ! D10 D(2,1,4,23) 169.9447 estimate D2E/DX2 ! ! D11 D(22,1,4,3) -169.1851 estimate D2E/DX2 ! ! D12 D(22,1,4,23) 0.1287 estimate D2E/DX2 ! ! D13 D(1,2,5,7) 57.8986 estimate D2E/DX2 ! ! D14 D(1,2,5,18) 173.6072 estimate D2E/DX2 ! ! D15 D(10,2,5,7) -179.7615 estimate D2E/DX2 ! ! D16 D(10,2,5,18) -64.0529 estimate D2E/DX2 ! ! D17 D(14,2,5,7) -64.5295 estimate D2E/DX2 ! ! D18 D(14,2,5,18) 51.1791 estimate D2E/DX2 ! ! D19 D(1,2,14,11) -26.1821 estimate D2E/DX2 ! ! D20 D(1,2,14,15) -150.4877 estimate D2E/DX2 ! ! D21 D(1,2,14,16) 95.0147 estimate D2E/DX2 ! ! D22 D(5,2,14,11) 68.7541 estimate D2E/DX2 ! ! D23 D(5,2,14,15) -55.5515 estimate D2E/DX2 ! ! D24 D(5,2,14,16) -170.0491 estimate D2E/DX2 ! ! D25 D(6,2,14,11) 78.2219 estimate D2E/DX2 ! ! D26 D(6,2,14,15) -46.0837 estimate D2E/DX2 ! ! D27 D(6,2,14,16) -160.5813 estimate D2E/DX2 ! ! D28 D(10,2,14,11) 169.1917 estimate D2E/DX2 ! ! D29 D(10,2,14,15) 44.8862 estimate D2E/DX2 ! ! D30 D(10,2,14,16) -69.6115 estimate D2E/DX2 ! ! D31 D(7,3,4,1) 68.5871 estimate D2E/DX2 ! ! D32 D(7,3,4,23) -100.327 estimate D2E/DX2 ! ! D33 D(8,3,4,1) 95.1117 estimate D2E/DX2 ! ! D34 D(8,3,4,23) -73.8023 estimate D2E/DX2 ! ! D35 D(9,3,4,1) 169.3638 estimate D2E/DX2 ! ! D36 D(9,3,4,23) 0.4498 estimate D2E/DX2 ! ! D37 D(11,3,4,1) -30.3394 estimate D2E/DX2 ! ! D38 D(11,3,4,23) 160.7466 estimate D2E/DX2 ! ! D39 D(4,3,7,5) -59.0008 estimate D2E/DX2 ! ! D40 D(4,3,7,17) -174.6238 estimate D2E/DX2 ! ! D41 D(9,3,7,5) 178.61 estimate D2E/DX2 ! ! D42 D(9,3,7,17) 62.987 estimate D2E/DX2 ! ! D43 D(11,3,7,5) 63.2757 estimate D2E/DX2 ! ! D44 D(11,3,7,17) -52.3473 estimate D2E/DX2 ! ! D45 D(4,3,11,12) 154.2769 estimate D2E/DX2 ! ! D46 D(4,3,11,13) -91.2396 estimate D2E/DX2 ! ! D47 D(4,3,11,14) 29.8022 estimate D2E/DX2 ! ! D48 D(7,3,11,12) 55.5524 estimate D2E/DX2 ! ! D49 D(7,3,11,13) 170.0359 estimate D2E/DX2 ! ! D50 D(7,3,11,14) -68.9222 estimate D2E/DX2 ! ! D51 D(8,3,11,12) 46.1662 estimate D2E/DX2 ! ! D52 D(8,3,11,13) 160.6498 estimate D2E/DX2 ! ! D53 D(8,3,11,14) -78.3084 estimate D2E/DX2 ! ! D54 D(9,3,11,12) -44.148 estimate D2E/DX2 ! ! D55 D(9,3,11,13) 70.3355 estimate D2E/DX2 ! ! D56 D(9,3,11,14) -168.6226 estimate D2E/DX2 ! ! D57 D(2,5,7,3) 0.5393 estimate D2E/DX2 ! ! D58 D(2,5,7,8) -95.2847 estimate D2E/DX2 ! ! D59 D(2,5,7,17) 111.1248 estimate D2E/DX2 ! ! D60 D(6,5,7,3) 90.7754 estimate D2E/DX2 ! ! D61 D(6,5,7,8) -5.0487 estimate D2E/DX2 ! ! D62 D(6,5,7,17) -158.6392 estimate D2E/DX2 ! ! D63 D(18,5,7,3) -109.8213 estimate D2E/DX2 ! ! D64 D(18,5,7,8) 154.3546 estimate D2E/DX2 ! ! D65 D(18,5,7,17) 0.7641 estimate D2E/DX2 ! ! D66 D(2,5,18,19) -114.1835 estimate D2E/DX2 ! ! D67 D(6,5,18,19) 164.2047 estimate D2E/DX2 ! ! D68 D(7,5,18,19) -0.4313 estimate D2E/DX2 ! ! D69 D(5,7,8,9) 126.8733 estimate D2E/DX2 ! ! D70 D(9,7,8,3) -19.9102 estimate D2E/DX2 ! ! D71 D(17,7,8,9) -79.8313 estimate D2E/DX2 ! ! D72 D(3,7,17,19) 113.6839 estimate D2E/DX2 ! ! D73 D(5,7,17,19) -0.7766 estimate D2E/DX2 ! ! D74 D(8,7,17,19) -160.9509 estimate D2E/DX2 ! ! D75 D(3,11,14,2) -2.0685 estimate D2E/DX2 ! ! D76 D(3,11,14,15) 121.9537 estimate D2E/DX2 ! ! D77 D(3,11,14,16) -122.1858 estimate D2E/DX2 ! ! D78 D(12,11,14,2) -126.3294 estimate D2E/DX2 ! ! D79 D(12,11,14,15) -2.3072 estimate D2E/DX2 ! ! D80 D(12,11,14,16) 113.5533 estimate D2E/DX2 ! ! D81 D(13,11,14,2) 117.7668 estimate D2E/DX2 ! ! D82 D(13,11,14,15) -118.211 estimate D2E/DX2 ! ! D83 D(13,11,14,16) -2.3505 estimate D2E/DX2 ! ! D84 D(7,17,19,18) 0.4941 estimate D2E/DX2 ! ! D85 D(7,17,19,20) -116.3668 estimate D2E/DX2 ! ! D86 D(7,17,19,21) 116.8097 estimate D2E/DX2 ! ! D87 D(5,18,19,17) -0.052 estimate D2E/DX2 ! ! D88 D(5,18,19,20) 116.8713 estimate D2E/DX2 ! ! D89 D(5,18,19,21) -116.3967 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053982 -0.641493 -0.738060 2 6 0 -1.219831 -1.365775 0.058171 3 6 0 -1.100511 1.368490 0.181815 4 6 0 -1.998335 0.793996 -0.670247 5 6 0 0.655189 -0.633824 -1.042876 6 1 0 0.260846 -1.356498 -1.726009 7 6 0 0.667618 0.734689 -0.963618 8 1 0 0.338925 1.530176 -1.602659 9 1 0 -0.893809 2.439525 0.151780 10 1 0 -1.083639 -2.437484 -0.087933 11 6 0 -0.682161 0.689669 1.459999 12 1 0 0.326214 1.036141 1.763427 13 1 0 -1.370966 1.037106 2.259786 14 6 0 -0.723207 -0.847813 1.380057 15 1 0 0.276062 -1.275000 1.603007 16 1 0 -1.399039 -1.241469 2.169232 17 8 0 1.729105 1.153616 -0.127984 18 8 0 1.691604 -1.172331 -0.252969 19 6 0 2.395167 -0.048340 0.345499 20 1 0 2.284762 -0.105992 1.435636 21 1 0 3.425750 -0.044873 -0.033630 22 1 0 -2.632758 -1.099867 -1.534415 23 1 0 -2.537697 1.370358 -1.415035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361755 0.000000 3 C 2.407345 2.739659 0.000000 4 C 1.438167 2.408583 1.364603 0.000000 5 C 2.726276 2.294288 2.931145 3.036233 0.000000 6 H 2.616430 2.318575 3.594252 3.292895 1.069783 7 C 3.058081 3.003076 2.200000 2.682702 1.370863 8 H 3.345098 3.684374 2.298362 2.621858 2.257493 9 H 3.410350 3.820388 1.091212 2.145570 3.643085 10 H 2.142385 1.090163 3.815559 3.408551 2.681162 11 C 2.912962 2.545400 1.506509 2.506221 3.131217 12 H 3.838909 3.326763 2.155805 3.374156 3.282125 13 H 3.503040 3.262482 2.121538 3.006291 4.219584 14 C 2.509970 1.504095 2.547576 2.919800 2.795777 15 H 3.363188 2.152314 3.301936 3.823782 2.748734 16 H 3.039945 2.122297 3.294060 3.544702 3.860923 17 O 4.231590 3.883067 2.854623 3.783806 2.277118 18 O 3.813990 2.934396 3.800094 4.201930 1.410000 19 C 4.617451 3.858290 3.775442 4.587388 2.301717 20 H 4.882255 3.970722 3.899518 4.856917 3.012829 21 H 5.556945 4.830593 4.746688 5.525367 3.006900 22 H 1.085942 2.145554 3.374317 2.176234 3.356993 23 H 2.177113 3.375430 2.148357 1.085271 3.788109 6 7 8 9 10 6 H 0.000000 7 C 2.262690 0.000000 8 H 2.890363 1.072013 0.000000 9 H 4.389659 2.566833 2.329078 0.000000 10 H 2.378963 3.727788 4.478885 4.886585 0.000000 11 C 3.902142 2.774500 3.336007 2.195046 3.512316 12 H 4.231449 2.764815 3.402171 2.460762 4.181063 13 H 4.927343 3.825914 4.252685 2.576460 4.203227 14 C 3.297691 3.151431 3.959741 3.513454 2.193618 15 H 3.330048 3.283250 4.260195 4.156002 2.461592 16 H 4.235723 4.241582 4.992965 4.227894 2.573854 17 O 3.318153 1.414404 2.061326 2.934537 4.561703 18 O 2.061755 2.278222 3.309826 4.460234 3.054476 19 C 3.249269 2.304636 3.242709 4.128482 4.242401 20 H 3.956766 3.013025 3.961637 4.269808 4.370726 21 H 3.821142 3.013285 3.804093 4.986502 5.105108 22 H 2.911273 3.818886 3.968965 4.288880 2.506252 23 H 3.919731 3.298772 2.887161 2.510059 4.286624 11 12 13 14 15 11 C 0.000000 12 H 1.108572 0.000000 13 H 1.111226 1.768274 0.000000 14 C 1.540106 2.190329 2.178631 0.000000 15 H 2.190563 2.317245 2.913742 1.109385 0.000000 16 H 2.178582 2.885946 2.280546 1.111086 1.768530 17 O 2.924233 2.357825 3.914775 3.506243 3.317505 18 O 3.469303 3.287475 4.535955 2.933155 2.336439 19 C 3.355103 2.732615 4.361931 3.381379 2.752567 20 H 3.071856 2.290813 3.917939 3.098591 2.330122 21 H 4.432315 3.742343 5.425764 4.456127 3.756638 22 H 3.996722 4.918720 4.533733 3.493431 4.281976 23 H 3.488864 4.291423 3.869965 4.003148 4.901401 16 17 18 19 20 16 H 0.000000 17 O 4.560583 0.000000 18 O 3.927329 2.329604 0.000000 19 C 4.375564 1.453452 1.454827 0.000000 20 H 3.924011 2.083333 2.083339 1.097229 0.000000 21 H 5.437190 2.079395 2.080032 1.098113 1.861272 22 H 3.906292 5.107062 4.510816 5.469901 5.830180 23 H 4.578772 4.461959 5.069778 5.426355 5.793276 21 22 23 21 H 0.000000 22 H 6.330157 0.000000 23 H 6.282823 2.474934 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 -2.053982 -0.641493 -0.738060 2 6 0 -1.219831 -1.365775 0.058171 3 6 0 -1.100511 1.368490 0.181815 4 6 0 -1.998335 0.793996 -0.670247 5 6 0 0.655189 -0.633824 -1.042876 6 1 0 0.260846 -1.356498 -1.726009 7 6 0 0.667618 0.734689 -0.963618 8 1 0 0.338925 1.530176 -1.602659 9 1 0 -0.893809 2.439525 0.151780 10 1 0 -1.083639 -2.437484 -0.087933 11 6 0 -0.682161 0.689669 1.459999 12 1 0 0.326214 1.036141 1.763427 13 1 0 -1.370966 1.037106 2.259786 14 6 0 -0.723207 -0.847813 1.380057 15 1 0 0.276062 -1.275000 1.603007 16 1 0 -1.399039 -1.241469 2.169232 17 8 0 1.729105 1.153616 -0.127984 18 8 0 1.691604 -1.172331 -0.252969 19 6 0 2.395167 -0.048340 0.345499 20 1 0 2.284762 -0.105992 1.435636 21 1 0 3.425750 -0.044873 -0.033630 22 1 0 -2.632758 -1.099867 -1.534415 23 1 0 -2.537697 1.370358 -1.415035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8981995 1.0803083 1.0036809 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 658.3200549601 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= 8.34D-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) = -500.473621992 A.U. after 16 cycles NFock= 16 Conv=0.42D-08 -V/T= 2.0092 ********************************************************************** 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 -- -19.17221 -19.17051 -10.29411 -10.23574 -10.23412 Alpha occ. eigenvalues -- -10.18635 -10.18461 -10.18075 -10.18042 -10.16781 Alpha occ. eigenvalues -- -10.16617 -1.08871 -0.99921 -0.83431 -0.76173 Alpha occ. eigenvalues -- -0.73573 -0.73364 -0.64303 -0.61268 -0.60316 Alpha occ. eigenvalues -- -0.58575 -0.52933 -0.51142 -0.49502 -0.46973 Alpha occ. eigenvalues -- -0.44324 -0.44209 -0.43570 -0.41121 -0.40427 Alpha occ. eigenvalues -- -0.38860 -0.38206 -0.37177 -0.35554 -0.34778 Alpha occ. eigenvalues -- -0.32598 -0.31686 -0.31457 -0.28263 -0.20014 Alpha occ. eigenvalues -- -0.18076 Alpha virt. eigenvalues -- -0.00777 0.02460 0.07982 0.10675 0.11233 Alpha virt. eigenvalues -- 0.12063 0.12381 0.13020 0.13811 0.14714 Alpha virt. eigenvalues -- 0.16322 0.16715 0.17458 0.19188 0.19292 Alpha virt. eigenvalues -- 0.20269 0.22670 0.23634 0.24792 0.25139 Alpha virt. eigenvalues -- 0.29948 0.32962 0.33253 0.37306 0.44139 Alpha virt. eigenvalues -- 0.46766 0.48884 0.49484 0.51155 0.53082 Alpha virt. eigenvalues -- 0.54290 0.54502 0.55331 0.55912 0.57906 Alpha virt. eigenvalues -- 0.60235 0.61841 0.64993 0.65696 0.67369 Alpha virt. eigenvalues -- 0.69615 0.71410 0.71480 0.74946 0.76143 Alpha virt. eigenvalues -- 0.77524 0.80410 0.80616 0.81561 0.83412 Alpha virt. eigenvalues -- 0.84932 0.85517 0.86039 0.88031 0.88419 Alpha virt. eigenvalues -- 0.89200 0.89417 0.89846 0.91089 0.93012 Alpha virt. eigenvalues -- 0.94620 0.95316 0.99365 1.02675 1.03059 Alpha virt. eigenvalues -- 1.04462 1.08555 1.10326 1.13401 1.16836 Alpha virt. eigenvalues -- 1.17448 1.21864 1.24100 1.27088 1.29548 Alpha virt. eigenvalues -- 1.37253 1.38539 1.40763 1.42134 1.44028 Alpha virt. eigenvalues -- 1.48123 1.48301 1.52310 1.52810 1.59620 Alpha virt. eigenvalues -- 1.64207 1.67371 1.69829 1.72952 1.77667 Alpha virt. eigenvalues -- 1.78551 1.78992 1.86647 1.87153 1.88896 Alpha virt. eigenvalues -- 1.92269 1.92936 1.95213 1.98083 1.98497 Alpha virt. eigenvalues -- 2.00730 2.02001 2.03120 2.04641 2.11084 Alpha virt. eigenvalues -- 2.13109 2.13668 2.17846 2.19896 2.23910 Alpha virt. eigenvalues -- 2.25185 2.25853 2.28507 2.31224 2.33584 Alpha virt. eigenvalues -- 2.37644 2.40921 2.42843 2.44045 2.46060 Alpha virt. eigenvalues -- 2.47811 2.52397 2.54218 2.60300 2.65544 Alpha virt. eigenvalues -- 2.66633 2.68876 2.69692 2.71367 2.73288 Alpha virt. eigenvalues -- 2.75971 2.84780 2.85753 2.88715 2.95931 Alpha virt. eigenvalues -- 3.12909 3.17093 4.01830 4.13924 4.15039 Alpha virt. eigenvalues -- 4.24005 4.27609 4.37170 4.40820 4.45840 Alpha virt. eigenvalues -- 4.49006 4.67116 4.89778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.903467 0.576076 -0.039359 0.499311 -0.026433 -0.006366 2 C 0.576076 5.010059 -0.026133 -0.042145 0.088530 -0.018598 3 C -0.039359 -0.026133 5.025320 0.563069 -0.012274 0.000988 4 C 0.499311 -0.042145 0.563069 4.932721 -0.032177 0.001964 5 C -0.026433 0.088530 -0.012274 -0.032177 4.943251 0.385274 6 H -0.006366 -0.018598 0.000988 0.001964 0.385274 0.529878 7 C -0.027580 -0.011066 0.096950 -0.038531 0.512085 -0.039364 8 H 0.001477 0.001168 -0.025144 -0.007389 -0.038508 -0.000050 9 H 0.006876 0.000194 0.363353 -0.043353 0.001909 -0.000037 10 H -0.043522 0.363552 0.000138 0.006820 -0.008883 -0.000894 11 C -0.031327 -0.033766 0.374750 -0.021119 -0.017015 0.000408 12 H 0.001070 0.001781 -0.033072 0.003453 0.000747 -0.000056 13 H 0.001944 0.002037 -0.038833 -0.006066 0.000365 0.000003 14 C -0.022518 0.376829 -0.032576 -0.031385 -0.004825 0.000055 15 H 0.003052 -0.033024 0.001403 0.001234 -0.013707 0.000616 16 H -0.005411 -0.039116 0.002468 0.001666 0.002041 -0.000068 17 O 0.000737 -0.000314 -0.013482 0.001163 -0.033375 0.002512 18 O 0.000678 -0.011706 -0.000519 0.000903 0.210279 -0.037825 19 C -0.000114 -0.000069 -0.000096 -0.000095 -0.051185 0.005923 20 H -0.000040 0.000514 0.000639 -0.000066 0.005722 -0.000306 21 H 0.000009 -0.000076 -0.000088 0.000013 0.003165 0.000032 22 H 0.368173 -0.054210 0.006280 -0.050937 0.000416 0.000743 23 H -0.050058 0.006260 -0.054632 0.368850 -0.000055 -0.000026 7 8 9 10 11 12 1 C -0.027580 0.001477 0.006876 -0.043522 -0.031327 0.001070 2 C -0.011066 0.001168 0.000194 0.363552 -0.033766 0.001781 3 C 0.096950 -0.025144 0.363353 0.000138 0.374750 -0.033072 4 C -0.038531 -0.007389 -0.043353 0.006820 -0.021119 0.003453 5 C 0.512085 -0.038508 0.001909 -0.008883 -0.017015 0.000747 6 H -0.039364 -0.000050 -0.000037 -0.000894 0.000408 -0.000056 7 C 4.953884 0.386607 -0.011081 0.001280 -0.007589 -0.011918 8 H 0.386607 0.536560 -0.002082 -0.000028 0.000939 0.000669 9 H -0.011081 -0.002082 0.610259 0.000002 -0.051714 -0.000889 10 H 0.001280 -0.000028 0.000002 0.610942 0.005311 -0.000170 11 C -0.007589 0.000939 -0.051714 0.005311 5.064069 0.352085 12 H -0.011918 0.000669 -0.000889 -0.000170 0.352085 0.604341 13 H 0.002281 -0.000087 -0.000576 -0.000127 0.372729 -0.040112 14 C -0.014493 0.000279 0.005268 -0.052366 0.338213 -0.030870 15 H 0.000775 -0.000059 -0.000178 -0.000819 -0.030275 -0.013467 16 H 0.000327 0.000004 -0.000120 -0.000569 -0.032905 0.004495 17 O 0.205603 -0.038407 0.001079 -0.000014 -0.008969 0.016814 18 O -0.034143 0.002472 -0.000019 0.000791 0.000835 0.000240 19 C -0.052184 0.005772 -0.000085 -0.000040 -0.000052 -0.000400 20 H 0.005322 -0.000338 0.000013 0.000008 0.000879 -0.002105 21 H 0.003557 0.000080 0.000000 0.000000 0.000072 0.000359 22 H 0.000061 -0.000019 -0.000142 -0.007771 -0.000153 0.000016 23 H 0.000337 0.000994 -0.007754 -0.000147 0.005723 -0.000187 13 14 15 16 17 18 1 C 0.001944 -0.022518 0.003052 -0.005411 0.000737 0.000678 2 C 0.002037 0.376829 -0.033024 -0.039116 -0.000314 -0.011706 3 C -0.038833 -0.032576 0.001403 0.002468 -0.013482 -0.000519 4 C -0.006066 -0.031385 0.001234 0.001666 0.001163 0.000903 5 C 0.000365 -0.004825 -0.013707 0.002041 -0.033375 0.210279 6 H 0.000003 0.000055 0.000616 -0.000068 0.002512 -0.037825 7 C 0.002281 -0.014493 0.000775 0.000327 0.205603 -0.034143 8 H -0.000087 0.000279 -0.000059 0.000004 -0.038407 0.002472 9 H -0.000576 0.005268 -0.000178 -0.000120 0.001079 -0.000019 10 H -0.000127 -0.052366 -0.000819 -0.000569 -0.000014 0.000791 11 C 0.372729 0.338213 -0.030275 -0.032905 -0.008969 0.000835 12 H -0.040112 -0.030870 -0.013467 0.004495 0.016814 0.000240 13 H 0.602270 -0.032266 0.004615 -0.013447 0.000168 -0.000037 14 C -0.032266 5.064856 0.351050 0.372854 0.000384 -0.009663 15 H 0.004615 0.351050 0.604376 -0.040747 0.000332 0.018235 16 H -0.013447 0.372854 -0.040747 0.604073 -0.000033 0.000172 17 O 0.000168 0.000384 0.000332 -0.000033 8.241812 -0.040352 18 O -0.000037 -0.009663 0.018235 0.000172 -0.040352 8.232715 19 C -0.000043 -0.000289 -0.000342 -0.000048 0.246856 0.245187 20 H 0.000032 0.001162 -0.002248 0.000022 -0.046545 -0.046000 21 H -0.000002 0.000048 0.000361 -0.000001 -0.038927 -0.038795 22 H 0.000004 0.005781 -0.000193 -0.000091 0.000002 -0.000021 23 H -0.000087 -0.000122 0.000016 0.000006 -0.000023 0.000002 19 20 21 22 23 1 C -0.000114 -0.000040 0.000009 0.368173 -0.050058 2 C -0.000069 0.000514 -0.000076 -0.054210 0.006260 3 C -0.000096 0.000639 -0.000088 0.006280 -0.054632 4 C -0.000095 -0.000066 0.000013 -0.050937 0.368850 5 C -0.051185 0.005722 0.003165 0.000416 -0.000055 6 H 0.005923 -0.000306 0.000032 0.000743 -0.000026 7 C -0.052184 0.005322 0.003557 0.000061 0.000337 8 H 0.005772 -0.000338 0.000080 -0.000019 0.000994 9 H -0.000085 0.000013 0.000000 -0.000142 -0.007754 10 H -0.000040 0.000008 0.000000 -0.007771 -0.000147 11 C -0.000052 0.000879 0.000072 -0.000153 0.005723 12 H -0.000400 -0.002105 0.000359 0.000016 -0.000187 13 H -0.000043 0.000032 -0.000002 0.000004 -0.000087 14 C -0.000289 0.001162 0.000048 0.005781 -0.000122 15 H -0.000342 -0.002248 0.000361 -0.000193 0.000016 16 H -0.000048 0.000022 -0.000001 -0.000091 0.000006 17 O 0.246856 -0.046545 -0.038927 0.000002 -0.000023 18 O 0.245187 -0.046000 -0.038795 -0.000021 0.000002 19 C 4.678365 0.358570 0.364530 -0.000001 0.000000 20 H 0.358570 0.635688 -0.062035 0.000000 0.000000 21 H 0.364530 -0.062035 0.612609 0.000000 0.000000 22 H -0.000001 0.000000 0.000000 0.623843 -0.007080 23 H 0.000000 0.000000 0.000000 -0.007080 0.623604 Mulliken charges: 1 1 C -0.110140 2 C -0.156776 3 C -0.159151 4 C -0.107905 5 C 0.084654 6 H 0.175196 7 C 0.078880 8 H 0.175091 9 H 0.129078 10 H 0.126509 11 C -0.281128 12 H 0.147174 13 H 0.145235 14 C -0.285406 15 H 0.148993 16 H 0.144427 17 O -0.497020 18 O -0.493430 19 C 0.199839 20 H 0.151114 21 H 0.155088 22 H 0.115299 23 H 0.114380 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005160 2 C -0.030268 3 C -0.030073 4 C 0.006475 5 C 0.259850 7 C 0.253971 11 C 0.011281 14 C 0.008013 17 O -0.497020 18 O -0.493430 19 C 0.506040 Electronic spatial extent (au): = 1405.9794 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3326 Y= 0.0032 Z= -0.1563 Tot= 0.3675 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0672 YY= -65.8944 ZZ= -61.8251 XY= -0.0931 XZ= 3.0229 YZ= -0.3084 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4716 YY= -1.2988 ZZ= 2.7704 XY= -0.0931 XZ= 3.0229 YZ= -0.3084 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.9020 YYY= 0.9108 ZZZ= -1.8285 XYY= -4.7426 XXY= -1.0291 XXZ= 1.2766 XZZ= 2.7353 YZZ= -0.3047 YYZ= -5.1234 XYZ= -0.5722 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -949.5955 YYYY= -456.4852 ZZZZ= -404.4338 XXXY= -2.0803 XXXZ= 20.7142 YYYX= 0.7881 YYYZ= -0.5469 ZZZX= 2.2985 ZZZY= 1.3177 XXYY= -259.7977 XXZZ= -218.5860 YYZZ= -137.8982 XXYZ= -1.4159 YYXZ= 3.6200 ZZXY= 0.2626 N-N= 6.583200549601D+02 E-N=-2.481776911674D+03 KE= 4.959223756163D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018734286 0.026431849 -0.000064545 2 6 0.006710158 -0.007591466 0.005367427 3 6 0.005875340 0.006947740 0.006233337 4 6 -0.022511860 -0.023888353 -0.001551340 5 6 0.017890862 -0.014239696 0.009390775 6 1 0.003710320 0.005856651 -0.009457140 7 6 0.017865621 0.012195865 0.010425938 8 1 0.003916347 -0.005783253 -0.009527602 9 1 -0.004550997 -0.000415198 -0.000516644 10 1 -0.004077687 0.000054181 -0.000823630 11 6 0.000808405 0.008039826 0.013593658 12 1 -0.009031264 0.000211343 -0.002964260 13 1 0.004693764 -0.001609877 -0.005160011 14 6 0.001396417 -0.009399727 0.012342059 15 1 -0.009245405 0.000561379 -0.002585980 16 1 0.004583474 0.001863988 -0.004736754 17 8 0.005895590 -0.016304879 -0.001605905 18 8 0.006218155 0.016021079 0.000196046 19 6 -0.022886021 0.001625849 -0.021100750 20 1 0.007416100 -0.000103626 -0.001968911 21 1 0.001176584 -0.000520703 0.007863932 22 1 0.001421846 -0.002152227 -0.001607192 23 1 0.001458537 0.002199258 -0.001742512 ------------------------------------------------------------------- Cartesian Forces: Max 0.026431849 RMS 0.009609288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017125258 RMS 0.004164317 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00644 0.01131 0.01652 0.01819 0.02179 Eigenvalues --- 0.02422 0.02525 0.02708 0.02847 0.03195 Eigenvalues --- 0.03486 0.04019 0.04426 0.04576 0.04787 Eigenvalues --- 0.05726 0.05832 0.06580 0.07350 0.07608 Eigenvalues --- 0.08023 0.08067 0.08344 0.08741 0.09294 Eigenvalues --- 0.10069 0.11297 0.11362 0.11586 0.11822 Eigenvalues --- 0.12388 0.12804 0.13639 0.15310 0.15764 Eigenvalues --- 0.16032 0.19722 0.20415 0.25645 0.29136 Eigenvalues --- 0.30018 0.31290 0.32136 0.32471 0.32485 Eigenvalues --- 0.32665 0.32752 0.32760 0.33478 0.33892 Eigenvalues --- 0.33990 0.34794 0.35286 0.35365 0.36114 Eigenvalues --- 0.36575 0.41417 0.42730 0.44582 0.46140 Eigenvalues --- 0.508411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.37191821D-02 EMin= 6.43968263D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03497250 RMS(Int)= 0.00098923 Iteration 2 RMS(Cart)= 0.00088184 RMS(Int)= 0.00056067 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00056067 Iteration 1 RMS(Cart)= 0.00008329 RMS(Int)= 0.00003615 Iteration 2 RMS(Cart)= 0.00002909 RMS(Int)= 0.00004005 Iteration 3 RMS(Cart)= 0.00001027 RMS(Int)= 0.00004305 Iteration 4 RMS(Cart)= 0.00000374 RMS(Int)= 0.00004431 Iteration 5 RMS(Cart)= 0.00000147 RMS(Int)= 0.00004481 Iteration 6 RMS(Cart)= 0.00000067 RMS(Int)= 0.00004501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57334 0.01659 0.00000 0.02945 0.02967 2.60301 R2 2.71774 -0.01713 0.00000 -0.04571 -0.04531 2.67243 R3 2.05213 0.00133 0.00000 0.00363 0.00363 2.05576 R4 4.33558 0.01211 0.00000 0.00000 0.00000 4.33558 R5 4.38147 0.00966 0.00000 0.09965 0.10041 4.48188 R6 2.06011 -0.00045 0.00000 -0.00125 -0.00125 2.05886 R7 2.84233 0.00315 0.00000 0.01206 0.01209 2.85442 R8 2.57873 0.01658 0.00000 0.02932 0.02947 2.60819 R9 4.15740 0.01080 0.00000 0.00000 -0.00001 4.15739 R10 4.34327 0.00572 0.00000 0.04525 0.04520 4.38847 R11 2.06209 -0.00152 0.00000 -0.00249 -0.00237 2.05972 R12 2.84689 0.00298 0.00000 0.01115 0.01105 2.85794 R13 2.05087 0.00164 0.00000 0.00446 0.00446 2.05533 R14 2.02160 -0.00048 0.00000 0.00009 0.00027 2.02187 R15 2.59055 0.00207 0.00000 0.00646 0.00641 2.59696 R16 2.66451 -0.00827 0.00000 -0.01714 -0.01707 2.64744 R17 2.02581 -0.00033 0.00000 -0.00275 -0.00280 2.02301 R18 2.67284 -0.00804 0.00000 -0.01680 -0.01670 2.65613 R19 4.40132 0.00460 0.00000 0.05589 0.05656 4.45788 R20 2.09490 -0.00896 0.00000 -0.02626 -0.02626 2.06864 R21 2.09991 -0.00713 0.00000 -0.02106 -0.02106 2.07886 R22 2.91038 0.00573 0.00000 0.02574 0.02564 2.93602 R23 2.09643 -0.00906 0.00000 -0.02663 -0.02663 2.06981 R24 2.09965 -0.00681 0.00000 -0.02012 -0.02012 2.07952 R25 2.74663 -0.01306 0.00000 -0.03642 -0.03662 2.71001 R26 2.74922 -0.01319 0.00000 -0.03698 -0.03719 2.71204 R27 2.07346 -0.00270 0.00000 -0.00763 -0.00763 2.06584 R28 2.07513 -0.00161 0.00000 -0.00457 -0.00457 2.07056 A1 2.07101 0.00066 0.00000 -0.00237 -0.00275 2.06826 A2 2.13029 -0.00245 0.00000 -0.01383 -0.01395 2.11635 A3 2.06748 0.00143 0.00000 0.00988 0.00959 2.07707 A4 1.62114 0.00421 0.00000 0.04740 0.04742 1.66856 A5 1.50987 0.00241 0.00000 0.02695 0.02742 1.53729 A6 2.11886 -0.00132 0.00000 -0.02306 -0.02350 2.09536 A7 2.13290 -0.00033 0.00000 -0.00760 -0.00867 2.12424 A8 1.71855 -0.00094 0.00000 0.00044 0.00046 1.71900 A9 1.61287 0.00019 0.00000 0.01202 0.01243 1.62531 A10 1.39085 0.00105 0.00000 0.01270 0.01322 1.40407 A11 2.05337 -0.00039 0.00000 0.01315 0.01265 2.06601 A12 1.99882 0.00065 0.00000 0.01385 0.01320 2.01202 A13 1.65329 0.00418 0.00000 0.04934 0.04925 1.70254 A14 1.52766 0.00209 0.00000 0.03308 0.03327 1.56094 A15 2.11842 -0.00160 0.00000 -0.02810 -0.02844 2.08998 A16 2.12090 -0.00002 0.00000 -0.00747 -0.00856 2.11235 A17 1.68725 -0.00183 0.00000 0.00262 0.00272 1.68998 A18 1.65966 -0.00017 0.00000 0.00697 0.00735 1.66701 A19 2.11358 -0.00045 0.00000 0.00716 0.00725 2.12083 A20 1.99655 0.00084 0.00000 0.01568 0.01509 2.01164 A21 2.06589 -0.00021 0.00000 -0.00708 -0.00761 2.05828 A22 2.06974 0.00155 0.00000 0.01059 0.01026 2.08000 A23 2.13165 -0.00181 0.00000 -0.01106 -0.01120 2.12045 A24 1.87355 -0.00219 0.00000 -0.01264 -0.01301 1.86053 A25 1.78239 0.00734 0.00000 0.04738 0.04740 1.82980 A26 2.36690 -0.00543 0.00000 -0.05525 -0.05616 2.31074 A27 1.95055 0.00592 0.00000 0.03134 0.02829 1.97884 A28 1.92007 -0.00141 0.00000 -0.00262 -0.00288 1.91718 A29 1.88642 -0.00010 0.00000 0.00161 0.00155 1.88797 A30 1.78261 0.00647 0.00000 0.04802 0.04762 1.83023 A31 2.35115 -0.00470 0.00000 -0.05140 -0.05181 2.29934 A32 1.91414 -0.00196 0.00000 -0.00468 -0.00511 1.90903 A33 1.94175 0.00554 0.00000 0.02810 0.02617 1.96792 A34 1.57376 0.00095 0.00000 -0.02521 -0.02529 1.54847 A35 1.92197 -0.00130 0.00000 -0.01472 -0.01446 1.90751 A36 1.87301 0.00039 0.00000 0.00286 0.00296 1.87597 A37 1.98055 -0.00155 0.00000 -0.01428 -0.01455 1.96600 A38 1.84327 -0.00056 0.00000 -0.00408 -0.00430 1.83897 A39 1.92885 0.00190 0.00000 0.01941 0.01944 1.94830 A40 1.91024 0.00117 0.00000 0.01127 0.01120 1.92144 A41 1.98035 -0.00169 0.00000 -0.01417 -0.01433 1.96602 A42 1.91923 -0.00154 0.00000 -0.01355 -0.01347 1.90576 A43 1.87694 0.00085 0.00000 0.00328 0.00348 1.88042 A44 1.92834 0.00233 0.00000 0.02125 0.02136 1.94970 A45 1.91032 0.00074 0.00000 0.00856 0.00840 1.91872 A46 1.84286 -0.00065 0.00000 -0.00509 -0.00526 1.83760 A47 1.86653 -0.00100 0.00000 -0.00661 -0.00604 1.86049 A48 1.86592 -0.00118 0.00000 -0.00755 -0.00707 1.85885 A49 1.85801 0.00554 0.00000 0.02151 0.02114 1.87915 A50 1.89758 0.00077 0.00000 0.01055 0.01050 1.90808 A51 1.89125 0.00085 0.00000 0.01698 0.01630 1.90755 A52 1.89595 0.00058 0.00000 0.00925 0.00917 1.90511 A53 1.89049 0.00076 0.00000 0.01607 0.01540 1.90590 A54 2.02375 -0.00740 0.00000 -0.06733 -0.06730 1.95645 D1 -1.15801 0.00098 0.00000 0.01747 0.01731 -1.14070 D2 -1.61280 0.00276 0.00000 0.02859 0.02906 -1.58374 D3 -2.93369 -0.00034 0.00000 -0.00899 -0.00801 -2.94170 D4 0.49439 0.00385 0.00000 0.06110 0.06098 0.55538 D5 1.79913 -0.00114 0.00000 -0.02154 -0.02181 1.77732 D6 1.34433 0.00064 0.00000 -0.01041 -0.01006 1.33427 D7 0.02345 -0.00246 0.00000 -0.04800 -0.04713 -0.02368 D8 -2.83166 0.00173 0.00000 0.02210 0.02186 -2.80980 D9 0.01101 0.00008 0.00000 0.00047 0.00052 0.01154 D10 2.96609 -0.00285 0.00000 -0.04451 -0.04515 2.92094 D11 -2.95284 0.00254 0.00000 0.04055 0.04124 -2.91160 D12 0.00225 -0.00039 0.00000 -0.00443 -0.00444 -0.00219 D13 1.01052 -0.00200 0.00000 -0.00764 -0.00741 1.00311 D14 3.03002 -0.00112 0.00000 0.00585 0.00560 3.03562 D15 -3.13743 -0.00261 0.00000 -0.02129 -0.02094 3.12482 D16 -1.11793 -0.00173 0.00000 -0.00780 -0.00792 -1.12586 D17 -1.12625 -0.00202 0.00000 -0.00492 -0.00508 -1.13134 D18 0.89324 -0.00114 0.00000 0.00857 0.00793 0.90117 D19 -0.45696 -0.00330 0.00000 -0.05379 -0.05350 -0.51046 D20 -2.62651 -0.00393 0.00000 -0.06083 -0.06077 -2.68727 D21 1.65832 -0.00284 0.00000 -0.04966 -0.04958 1.60874 D22 1.19999 0.00178 0.00000 0.00933 0.00952 1.20951 D23 -0.96956 0.00115 0.00000 0.00228 0.00226 -0.96730 D24 -2.96792 0.00224 0.00000 0.01345 0.01344 -2.95448 D25 1.36523 -0.00053 0.00000 -0.01175 -0.01176 1.35347 D26 -0.80431 -0.00117 0.00000 -0.01879 -0.01903 -0.82334 D27 -2.80267 -0.00007 0.00000 -0.00762 -0.00785 -2.81052 D28 2.95295 0.00091 0.00000 0.01724 0.01782 2.97077 D29 0.78341 0.00028 0.00000 0.01020 0.01055 0.79396 D30 -1.21495 0.00137 0.00000 0.02137 0.02174 -1.19321 D31 1.19707 -0.00161 0.00000 -0.02616 -0.02612 1.17095 D32 -1.75104 0.00104 0.00000 0.01806 0.01825 -1.73279 D33 1.66001 -0.00310 0.00000 -0.03449 -0.03445 1.62557 D34 -1.28809 -0.00044 0.00000 0.00972 0.00992 -1.27817 D35 2.95596 -0.00145 0.00000 0.00273 0.00132 2.95728 D36 0.00785 0.00120 0.00000 0.04695 0.04569 0.05354 D37 -0.52952 -0.00405 0.00000 -0.06435 -0.06434 -0.59386 D38 2.80556 -0.00140 0.00000 -0.02014 -0.01997 2.78559 D39 -1.02976 0.00135 0.00000 0.01941 0.01948 -1.01028 D40 -3.04776 0.00057 0.00000 0.00169 0.00164 -3.04612 D41 3.11733 0.00250 0.00000 0.03824 0.03798 -3.12787 D42 1.09933 0.00173 0.00000 0.02051 0.02014 1.11947 D43 1.10437 0.00196 0.00000 0.02067 0.02086 1.12523 D44 -0.91363 0.00118 0.00000 0.00295 0.00302 -0.91061 D45 2.69264 0.00365 0.00000 0.06464 0.06458 2.75722 D46 -1.59243 0.00254 0.00000 0.05388 0.05381 -1.53862 D47 0.52015 0.00331 0.00000 0.06110 0.06079 0.58094 D48 0.96957 -0.00119 0.00000 0.00301 0.00316 0.97274 D49 2.96769 -0.00231 0.00000 -0.00775 -0.00760 2.96008 D50 -1.20292 -0.00154 0.00000 -0.00053 -0.00063 -1.20355 D51 0.80575 0.00103 0.00000 0.01721 0.01740 0.82315 D52 2.80387 -0.00008 0.00000 0.00645 0.00663 2.81050 D53 -1.36674 0.00069 0.00000 0.01367 0.01361 -1.35313 D54 -0.77053 0.00078 0.00000 -0.00584 -0.00609 -0.77662 D55 1.22759 -0.00033 0.00000 -0.01660 -0.01686 1.21072 D56 -2.94302 0.00043 0.00000 -0.00938 -0.00988 -2.95290 D57 0.00941 0.00001 0.00000 -0.00892 -0.00883 0.00058 D58 -1.66303 0.00501 0.00000 -0.02392 -0.02275 -1.68578 D59 1.93949 0.00657 0.00000 0.04566 0.04524 1.98473 D60 1.58433 -0.00472 0.00000 0.03525 0.03375 1.61808 D61 -0.08812 0.00028 0.00000 0.02026 0.01984 -0.06828 D62 -2.76878 0.00184 0.00000 0.08983 0.08782 -2.68096 D63 -1.91674 -0.00676 0.00000 -0.05641 -0.05599 -1.97273 D64 2.69400 -0.00176 0.00000 -0.07140 -0.06990 2.62409 D65 0.01334 -0.00020 0.00000 -0.00183 -0.00192 0.01142 D66 -1.99288 -0.00025 0.00000 -0.00943 -0.00884 -2.00172 D67 2.86591 -0.00335 0.00000 -0.08745 -0.08987 2.77604 D68 -0.00753 0.00032 0.00000 -0.00148 -0.00110 -0.00863 D69 2.21436 -0.00228 0.00000 0.01639 0.01509 2.22944 D70 -0.34750 -0.00047 0.00000 0.00230 0.00205 -0.34545 D71 -1.39332 -0.00529 0.00000 -0.06042 -0.06121 -1.45453 D72 1.98416 0.00229 0.00000 0.02796 0.02777 2.01193 D73 -0.01355 0.00001 0.00000 0.00444 0.00418 -0.00937 D74 -2.80912 0.00359 0.00000 0.07723 0.07872 -2.73040 D75 -0.03610 0.00017 0.00000 -0.00356 -0.00340 -0.03950 D76 2.12849 -0.00131 0.00000 -0.01549 -0.01545 2.11304 D77 -2.13254 -0.00032 0.00000 -0.00444 -0.00423 -2.13678 D78 -2.20486 0.00157 0.00000 0.01145 0.01160 -2.19326 D79 -0.04027 0.00009 0.00000 -0.00048 -0.00045 -0.04072 D80 1.98188 0.00107 0.00000 0.01057 0.01077 1.99265 D81 2.05542 0.00047 0.00000 -0.00136 -0.00143 2.05399 D82 -2.06317 -0.00101 0.00000 -0.01330 -0.01348 -2.07665 D83 -0.04102 -0.00002 0.00000 -0.00225 -0.00226 -0.04328 D84 0.00862 0.00022 0.00000 -0.00507 -0.00466 0.00396 D85 -2.03098 -0.00377 0.00000 -0.03258 -0.03267 -2.06365 D86 2.03871 0.00439 0.00000 0.03311 0.03350 2.07221 D87 -0.00091 -0.00031 0.00000 0.00407 0.00360 0.00270 D88 2.03979 0.00381 0.00000 0.03240 0.03242 2.07221 D89 -2.03150 -0.00453 0.00000 -0.03470 -0.03511 -2.06662 Item Value Threshold Converged? Maximum Force 0.017894 0.000450 NO RMS Force 0.003885 0.000300 NO Maximum Displacement 0.206748 0.001800 NO RMS Displacement 0.034751 0.001200 NO Predicted change in Energy=-7.894207D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.090843 -0.628535 -0.723104 2 6 0 -1.216865 -1.353695 0.056438 3 6 0 -1.105592 1.359376 0.177374 4 6 0 -2.041266 0.783275 -0.657830 5 6 0 0.682874 -0.639901 -1.013726 6 1 0 0.310256 -1.312478 -1.757729 7 6 0 0.691577 0.731478 -0.925312 8 1 0 0.373111 1.491774 -1.608372 9 1 0 -0.921598 2.432404 0.124797 10 1 0 -1.100390 -2.424671 -0.106223 11 6 0 -0.713724 0.700546 1.481063 12 1 0 0.270322 1.067216 1.790129 13 1 0 -1.412491 1.054572 2.253444 14 6 0 -0.747692 -0.850705 1.401230 15 1 0 0.229670 -1.289601 1.628837 16 1 0 -1.430568 -1.250871 2.165762 17 8 0 1.769314 1.140156 -0.120898 18 8 0 1.739142 -1.171659 -0.262572 19 6 0 2.437309 -0.054559 0.306902 20 1 0 2.394168 -0.122541 1.397126 21 1 0 3.467896 -0.046109 -0.065071 22 1 0 -2.659338 -1.100058 -1.521803 23 1 0 -2.569968 1.367592 -1.407489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377454 0.000000 3 C 2.394445 2.718044 0.000000 4 C 1.414187 2.399262 1.380196 0.000000 5 C 2.788924 2.294289 2.935036 3.094031 0.000000 6 H 2.702500 2.371708 3.589994 3.336408 1.069928 7 C 3.103608 2.992312 2.199997 2.746390 1.374254 8 H 3.369046 3.660096 2.322279 2.689742 2.234635 9 H 3.384585 3.798210 1.089958 2.141445 3.648236 10 H 2.141878 1.089502 3.794663 3.388279 2.681231 11 C 2.919120 2.550022 1.512357 2.518744 3.157730 12 H 3.842787 3.328396 2.139971 3.378840 3.308482 13 H 3.486093 3.265709 2.120651 2.990732 4.235115 14 C 2.523134 1.510492 2.551543 2.929667 2.814777 15 H 3.369482 2.137524 3.302536 3.831815 2.758740 16 H 3.028004 2.122614 3.297375 3.533181 3.866402 17 O 4.288558 3.894612 2.898639 3.864735 2.268500 18 O 3.895620 2.978738 3.833041 4.274281 1.400964 19 C 4.679158 3.886319 3.816823 4.657285 2.272603 20 H 4.986655 4.043853 3.991516 4.971561 3.001399 21 H 5.627770 4.865339 4.790716 5.602687 3.001479 22 H 1.087861 2.153115 3.368997 2.162269 3.411784 23 H 2.163901 3.373333 2.157836 1.087631 3.842663 6 7 8 9 10 6 H 0.000000 7 C 2.239661 0.000000 8 H 2.808930 1.070533 0.000000 9 H 4.368697 2.568698 2.359011 0.000000 10 H 2.440157 3.720663 4.445919 4.865852 0.000000 11 C 3.948490 2.786838 3.369252 2.209525 3.526467 12 H 4.272217 2.768356 3.426460 2.461248 4.203365 13 H 4.965913 3.825700 4.277049 2.582738 4.215515 14 C 3.363259 3.160315 3.975060 3.526801 2.207754 15 H 3.387602 3.289649 4.270379 4.176227 2.463306 16 H 4.292790 4.241219 5.001944 4.241592 2.578515 17 O 3.289905 1.405566 2.070168 2.995209 4.576397 18 O 2.072930 2.271243 3.281934 4.496539 3.107640 19 C 3.220158 2.276793 3.212528 4.183349 4.278249 20 H 3.963805 3.003645 3.965313 4.375028 4.446549 21 H 3.799930 3.008754 3.784780 5.044475 5.150581 22 H 2.986515 3.865095 3.990091 4.267238 2.487727 23 H 3.949828 3.357799 2.952539 2.489750 4.270154 11 12 13 14 15 11 C 0.000000 12 H 1.094676 0.000000 13 H 1.100083 1.745474 0.000000 14 C 1.553675 2.205905 2.190504 0.000000 15 H 2.207376 2.362679 2.929500 1.095295 0.000000 16 H 2.188768 2.899595 2.307180 1.100437 1.745330 17 O 2.987476 2.429881 3.970984 3.551861 3.366867 18 O 3.544286 3.373955 4.606433 3.009251 2.422776 19 C 3.446425 2.855552 4.454229 3.460582 2.854209 20 H 3.216133 2.465907 4.075479 3.225140 2.469974 21 H 4.520394 3.860795 5.514090 4.535261 3.860272 22 H 4.005595 4.924315 4.522118 3.501526 4.278881 23 H 3.497761 4.287451 3.852294 4.016271 4.911000 16 17 18 19 20 16 H 0.000000 17 O 4.602724 0.000000 18 O 3.993762 2.316348 0.000000 19 C 4.454996 1.434076 1.435148 0.000000 20 H 4.061100 2.071049 2.069856 1.093193 0.000000 21 H 5.515705 2.072564 2.072307 1.095693 1.815696 22 H 3.889827 5.156942 4.575742 5.514802 5.917230 23 H 4.574134 4.531712 5.130990 5.480372 5.893133 21 22 23 21 H 0.000000 22 H 6.385598 0.000000 23 H 6.344796 2.471912 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 -2.081647 -0.655230 -0.743890 2 6 0 -1.213410 -1.359467 0.060842 3 6 0 -1.121404 1.356107 0.131225 4 6 0 -2.042126 0.757871 -0.705032 5 6 0 0.695703 -0.653393 -0.997699 6 1 0 0.337390 -1.342542 -1.733519 7 6 0 0.694310 0.719450 -0.935471 8 1 0 0.380012 1.464410 -1.637107 9 1 0 -0.943710 2.429156 0.060525 10 1 0 -1.087819 -2.432539 -0.079720 11 6 0 -0.742622 0.724925 1.452345 12 1 0 0.234823 1.104065 1.767257 13 1 0 -1.453882 1.088889 2.208535 14 6 0 -0.765435 -0.827760 1.401809 15 1 0 0.211649 -1.255620 1.650632 16 1 0 -1.455795 -1.217876 2.164812 17 8 0 1.758578 1.150669 -0.124917 18 8 0 1.745330 -1.163578 -0.222653 19 6 0 2.428585 -0.031127 0.334454 20 1 0 2.371400 -0.078593 1.425118 21 1 0 3.463948 -0.022810 -0.024012 22 1 0 -2.636397 -1.145731 -1.540823 23 1 0 -2.564607 1.324197 -1.472646 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9154283 1.0496370 0.9782351 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 655.6862456809 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= 9.23D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\Exo Frozen TS B3LYP opt to minimum ex2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.009340 0.006195 -0.003052 Ang= 1.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.483403661 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0091 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 -0.009146208 0.009393776 0.000495933 2 6 0.003775905 -0.003439442 0.001096613 3 6 0.002823941 0.004013087 0.001722991 4 6 -0.010368215 -0.009026639 0.000255301 5 6 0.006119787 -0.015776702 0.005903185 6 1 0.003210002 0.002905681 -0.007439385 7 6 0.006985938 0.014266586 0.007678496 8 1 0.003850603 -0.002558605 -0.008585544 9 1 -0.002741318 0.000182925 0.001299211 10 1 -0.002447110 -0.000218937 0.000497215 11 6 -0.001898669 0.001503242 0.002732134 12 1 0.000509751 -0.000086485 -0.000253669 13 1 -0.000114953 -0.001375494 -0.000465985 14 6 -0.002149194 -0.001519521 0.002543612 15 1 0.000432800 0.000116506 -0.000235847 16 1 0.000068324 0.001233658 -0.000226272 17 8 0.001256349 -0.008997697 -0.002422352 18 8 0.000844441 0.009116860 -0.001704470 19 6 -0.008148088 0.000753907 -0.006435838 20 1 0.002547055 -0.000106339 0.001776519 21 1 0.002683542 -0.000169408 0.001969156 22 1 0.000875800 -0.001467247 -0.000156462 23 1 0.001029519 0.001256291 -0.000044541 ------------------------------------------------------------------- Cartesian Forces: Max 0.015776702 RMS 0.004775551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007488205 RMS 0.001810773 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.78D-03 DEPred=-7.89D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 5.0454D-01 1.1493D+00 Trust test= 1.24D+00 RLast= 3.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00654 0.01134 0.01636 0.01857 0.02180 Eigenvalues --- 0.02198 0.02452 0.02659 0.02867 0.03235 Eigenvalues --- 0.03560 0.04046 0.04260 0.04593 0.04826 Eigenvalues --- 0.05699 0.05714 0.06608 0.07133 0.07501 Eigenvalues --- 0.07905 0.07957 0.08179 0.08604 0.09239 Eigenvalues --- 0.09667 0.10890 0.11611 0.11623 0.11805 Eigenvalues --- 0.12282 0.12411 0.12954 0.14947 0.15608 Eigenvalues --- 0.15848 0.19575 0.20288 0.26105 0.28793 Eigenvalues --- 0.29245 0.31316 0.32054 0.32476 0.32505 Eigenvalues --- 0.32620 0.32709 0.33291 0.33399 0.33936 Eigenvalues --- 0.34790 0.34848 0.35290 0.35385 0.36288 Eigenvalues --- 0.36592 0.41359 0.42007 0.45796 0.45894 Eigenvalues --- 0.485481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.36201456D-03 EMin= 6.54015782D-03 Quartic linear search produced a step of 0.76088. Iteration 1 RMS(Cart)= 0.03358677 RMS(Int)= 0.00200926 Iteration 2 RMS(Cart)= 0.00126575 RMS(Int)= 0.00143476 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00143476 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00143476 Iteration 1 RMS(Cart)= 0.00024221 RMS(Int)= 0.00010249 Iteration 2 RMS(Cart)= 0.00008199 RMS(Int)= 0.00011337 Iteration 3 RMS(Cart)= 0.00002847 RMS(Int)= 0.00012168 Iteration 4 RMS(Cart)= 0.00001057 RMS(Int)= 0.00012525 Iteration 5 RMS(Cart)= 0.00000449 RMS(Int)= 0.00012676 Iteration 6 RMS(Cart)= 0.00000225 RMS(Int)= 0.00012744 Iteration 7 RMS(Cart)= 0.00000126 RMS(Int)= 0.00012777 Iteration 8 RMS(Cart)= 0.00000074 RMS(Int)= 0.00012795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60301 0.00711 0.02257 0.00435 0.02746 2.63047 R2 2.67243 -0.00431 -0.03448 0.00267 -0.03088 2.64155 R3 2.05576 0.00029 0.00276 -0.00066 0.00210 2.05786 R4 4.33558 0.00435 0.00000 0.00000 0.00000 4.33558 R5 4.48188 0.00578 0.07640 0.12141 0.19981 4.68168 R6 2.05886 -0.00012 -0.00095 0.00013 -0.00082 2.05804 R7 2.85442 0.00134 0.00920 0.00207 0.01136 2.86578 R8 2.60819 0.00749 0.02242 0.00668 0.02943 2.63762 R9 4.15739 0.00384 0.00000 0.00000 0.00000 4.15739 R10 4.38847 0.00385 0.03439 0.07295 0.10746 4.49593 R11 2.05972 -0.00059 -0.00180 0.00140 -0.00009 2.05963 R12 2.85794 0.00131 0.00841 0.00190 0.01010 2.86804 R13 2.05533 0.00021 0.00339 -0.00157 0.00182 2.05715 R14 2.02187 0.00122 0.00021 0.00735 0.00806 2.02993 R15 2.59696 0.00680 0.00488 0.02633 0.03119 2.62815 R16 2.64744 -0.00447 -0.01299 -0.00553 -0.01826 2.62918 R17 2.02301 0.00146 -0.00213 0.00661 0.00430 2.02732 R18 2.65613 -0.00394 -0.01271 -0.00391 -0.01637 2.63976 R19 4.45788 0.00329 0.04304 0.09066 0.13543 4.59331 R20 2.06864 0.00036 -0.01998 0.01704 -0.00294 2.06570 R21 2.07886 -0.00070 -0.01602 0.00849 -0.00753 2.07132 R22 2.93602 0.00006 0.01951 -0.01028 0.00908 2.94510 R23 2.06981 0.00029 -0.02026 0.01691 -0.00335 2.06646 R24 2.07952 -0.00065 -0.01531 0.00820 -0.00711 2.07242 R25 2.71001 -0.00388 -0.02786 -0.00259 -0.03108 2.67893 R26 2.71204 -0.00350 -0.02830 -0.00059 -0.02952 2.68252 R27 2.06584 0.00168 -0.00580 0.01287 0.00707 2.07290 R28 2.07056 0.00185 -0.00348 0.01203 0.00855 2.07911 A1 2.06826 0.00004 -0.00209 -0.00231 -0.00516 2.06310 A2 2.11635 -0.00168 -0.01061 -0.00977 -0.02046 2.09589 A3 2.07707 0.00147 0.00729 0.01046 0.01719 2.09426 A4 1.66856 0.00267 0.03608 0.01728 0.05314 1.72170 A5 1.53729 0.00161 0.02086 0.01143 0.03415 1.57144 A6 2.09536 -0.00003 -0.01788 -0.00058 -0.01947 2.07589 A7 2.12424 -0.00118 -0.00659 -0.01180 -0.02060 2.10364 A8 1.71900 -0.00028 0.00035 0.00624 0.00631 1.72531 A9 1.62531 -0.00041 0.00946 0.00208 0.01323 1.63853 A10 1.40407 0.00078 0.01006 0.01666 0.02801 1.43208 A11 2.06601 -0.00024 0.00962 -0.00088 0.00691 2.07293 A12 2.01202 0.00049 0.01005 0.00338 0.01191 2.02393 A13 1.70254 0.00257 0.03747 0.01752 0.05443 1.75697 A14 1.56094 0.00166 0.02532 0.01987 0.04558 1.60652 A15 2.08998 0.00007 -0.02164 -0.00134 -0.02388 2.06610 A16 2.11235 -0.00127 -0.00651 -0.01402 -0.02254 2.08981 A17 1.68998 -0.00079 0.00207 0.01090 0.01291 1.70289 A18 1.66701 -0.00053 0.00559 -0.00088 0.00612 1.67313 A19 2.12083 -0.00024 0.00551 -0.00437 0.00149 2.12232 A20 2.01164 0.00067 0.01148 0.00442 0.01437 2.02602 A21 2.05828 0.00003 -0.00579 0.00247 -0.00439 2.05388 A22 2.08000 0.00126 0.00780 0.00755 0.01483 2.09483 A23 2.12045 -0.00153 -0.00852 -0.01092 -0.01950 2.10095 A24 1.86053 -0.00116 -0.00990 -0.00434 -0.01512 1.84541 A25 1.82980 0.00348 0.03607 0.00177 0.03787 1.86767 A26 2.31074 -0.00295 -0.04273 -0.02605 -0.07158 2.23916 A27 1.97884 0.00380 0.02152 0.01151 0.02369 2.00253 A28 1.91718 -0.00180 -0.00219 -0.01117 -0.01406 1.90312 A29 1.88797 -0.00044 0.00118 -0.00006 0.00110 1.88907 A30 1.83023 0.00305 0.03623 0.00419 0.03970 1.86993 A31 2.29934 -0.00235 -0.03942 -0.02148 -0.06197 2.23737 A32 1.90903 -0.00180 -0.00389 -0.00901 -0.01352 1.89551 A33 1.96792 0.00329 0.01991 0.00995 0.02429 1.99221 A34 1.54847 -0.00095 -0.01925 -0.03511 -0.05437 1.49410 A35 1.90751 -0.00017 -0.01100 0.00900 -0.00159 1.90592 A36 1.87597 0.00035 0.00225 0.00805 0.01033 1.88630 A37 1.96600 0.00028 -0.01107 0.00222 -0.00949 1.95651 A38 1.83897 0.00036 -0.00327 0.01393 0.01042 1.84939 A39 1.94830 -0.00027 0.01479 -0.01498 -0.00007 1.94822 A40 1.92144 -0.00053 0.00852 -0.01662 -0.00799 1.91345 A41 1.96602 0.00036 -0.01090 0.00416 -0.00708 1.95894 A42 1.90576 -0.00025 -0.01025 0.00910 -0.00115 1.90461 A43 1.88042 0.00040 0.00265 0.00656 0.00950 1.88992 A44 1.94970 -0.00018 0.01625 -0.01589 0.00060 1.95030 A45 1.91872 -0.00061 0.00639 -0.01473 -0.00847 1.91024 A46 1.83760 0.00030 -0.00400 0.01207 0.00788 1.84548 A47 1.86049 0.00146 -0.00460 0.01708 0.01336 1.87385 A48 1.85885 0.00157 -0.00538 0.01857 0.01408 1.87293 A49 1.87915 0.00058 0.01609 -0.01545 -0.00013 1.87902 A50 1.90808 0.00070 0.00799 0.00636 0.01454 1.92262 A51 1.90755 0.00038 0.01240 0.00028 0.01198 1.91953 A52 1.90511 0.00072 0.00697 0.00799 0.01508 1.92019 A53 1.90590 0.00040 0.01172 0.00074 0.01182 1.91771 A54 1.95645 -0.00266 -0.05121 -0.00058 -0.05172 1.90473 D1 -1.14070 0.00058 0.01317 0.00822 0.02077 -1.11993 D2 -1.58374 0.00115 0.02211 0.01672 0.04045 -1.54329 D3 -2.94170 -0.00073 -0.00609 -0.00966 -0.01408 -2.95578 D4 0.55538 0.00158 0.04640 0.01959 0.06547 0.62085 D5 1.77732 -0.00011 -0.01660 0.00132 -0.01603 1.76128 D6 1.33427 0.00046 -0.00766 0.00982 0.00365 1.33792 D7 -0.02368 -0.00142 -0.03586 -0.01656 -0.05089 -0.07457 D8 -2.80980 0.00089 0.01663 0.01269 0.02867 -2.78113 D9 0.01154 0.00005 0.00040 -0.00342 -0.00283 0.00870 D10 2.92094 -0.00124 -0.03436 -0.00910 -0.04482 2.87612 D11 -2.91160 0.00112 0.03138 0.00592 0.03884 -2.87276 D12 -0.00219 -0.00017 -0.00338 0.00024 -0.00314 -0.00534 D13 1.00311 -0.00087 -0.00564 0.00262 -0.00243 1.00068 D14 3.03562 -0.00181 0.00426 -0.01115 -0.00784 3.02778 D15 3.12482 -0.00033 -0.01593 0.00739 -0.00761 3.11720 D16 -1.12586 -0.00127 -0.00603 -0.00638 -0.01302 -1.13888 D17 -1.13134 0.00005 -0.00387 0.01207 0.00813 -1.12321 D18 0.90117 -0.00089 0.00603 -0.00169 0.00272 0.90389 D19 -0.51046 -0.00163 -0.04071 -0.01615 -0.05634 -0.56680 D20 -2.68727 -0.00146 -0.04624 -0.00534 -0.05126 -2.73853 D21 1.60874 -0.00190 -0.03773 -0.02750 -0.06495 1.54378 D22 1.20951 0.00110 0.00725 0.00389 0.01112 1.22063 D23 -0.96730 0.00127 0.00172 0.01471 0.01620 -0.95110 D24 -2.95448 0.00084 0.01023 -0.00746 0.00251 -2.95197 D25 1.35347 -0.00046 -0.00895 -0.00978 -0.01881 1.33465 D26 -0.82334 -0.00029 -0.01448 0.00104 -0.01373 -0.83707 D27 -2.81052 -0.00073 -0.00597 -0.02112 -0.02743 -2.83795 D28 2.97077 0.00066 0.01356 0.01237 0.02671 2.99749 D29 0.79396 0.00083 0.00803 0.02318 0.03179 0.82576 D30 -1.19321 0.00039 0.01654 0.00102 0.01810 -1.17511 D31 1.17095 -0.00089 -0.01988 -0.00879 -0.02879 1.14216 D32 -1.73279 0.00004 0.01388 -0.00561 0.00853 -1.72426 D33 1.62557 -0.00119 -0.02621 -0.01220 -0.03856 1.58701 D34 -1.27817 -0.00027 0.00755 -0.00902 -0.00124 -1.27941 D35 2.95728 -0.00022 0.00100 0.01449 0.01258 2.96986 D36 0.05354 0.00070 0.03476 0.01767 0.04990 0.10344 D37 -0.59386 -0.00157 -0.04895 -0.01537 -0.06410 -0.65796 D38 2.78559 -0.00065 -0.01519 -0.01219 -0.02678 2.75881 D39 -1.01028 0.00101 0.01482 0.01698 0.03187 -0.97842 D40 -3.04612 0.00176 0.00125 0.02527 0.02664 -3.01948 D41 -3.12787 0.00054 0.02890 0.01201 0.04006 -3.08782 D42 1.11947 0.00129 0.01533 0.02030 0.03483 1.15431 D43 1.12523 0.00009 0.01587 0.00584 0.02191 1.14714 D44 -0.91061 0.00084 0.00230 0.01413 0.01669 -0.89392 D45 2.75722 0.00119 0.04914 0.00702 0.05565 2.81287 D46 -1.53862 0.00171 0.04094 0.03204 0.07254 -1.46608 D47 0.58094 0.00146 0.04625 0.01813 0.06362 0.64455 D48 0.97274 -0.00124 0.00241 -0.01004 -0.00713 0.96560 D49 2.96008 -0.00072 -0.00579 0.01498 0.00976 2.96984 D50 -1.20355 -0.00096 -0.00048 0.00107 0.00084 -1.20271 D51 0.82315 0.00009 0.01324 -0.00584 0.00770 0.83085 D52 2.81050 0.00061 0.00504 0.01918 0.02459 2.83509 D53 -1.35313 0.00037 0.01035 0.00527 0.01567 -1.33746 D54 -0.77662 -0.00021 -0.00464 -0.02262 -0.02756 -0.80419 D55 1.21072 0.00030 -0.01283 0.00240 -0.01067 1.20005 D56 -2.95290 0.00006 -0.00752 -0.01151 -0.01959 -2.97250 D57 0.00058 -0.00005 -0.00672 -0.00964 -0.01616 -0.01558 D58 -1.68578 0.00142 -0.01731 -0.05265 -0.06674 -1.75251 D59 1.98473 0.00238 0.03442 -0.00936 0.02419 2.00892 D60 1.61808 -0.00103 0.02568 0.06368 0.08495 1.70303 D61 -0.06828 0.00044 0.01510 0.02067 0.03437 -0.03390 D62 -2.68096 0.00140 0.06682 0.06396 0.12530 -2.55566 D63 -1.97273 -0.00264 -0.04260 -0.00412 -0.04570 -2.01843 D64 2.62409 -0.00117 -0.05319 -0.04712 -0.09628 2.52782 D65 0.01142 -0.00021 -0.00146 -0.00383 -0.00535 0.00606 D66 -2.00172 0.00081 -0.00673 0.02778 0.02303 -1.97869 D67 2.77604 -0.00241 -0.06838 -0.04454 -0.11796 2.65808 D68 -0.00863 0.00045 -0.00084 0.01862 0.01834 0.00971 D69 2.22944 -0.00065 0.01148 0.02220 0.02960 2.25904 D70 -0.34545 -0.00033 0.00156 0.00772 0.00828 -0.33717 D71 -1.45453 -0.00285 -0.04658 -0.02686 -0.07569 -1.53023 D72 2.01193 0.00011 0.02113 -0.01488 0.00549 2.01743 D73 -0.00937 -0.00013 0.00318 -0.01279 -0.01002 -0.01939 D74 -2.73040 0.00216 0.05990 0.03077 0.09340 -2.63701 D75 -0.03950 0.00003 -0.00259 -0.00361 -0.00584 -0.04534 D76 2.11304 -0.00017 -0.01176 -0.00058 -0.01218 2.10086 D77 -2.13678 -0.00029 -0.00322 -0.00449 -0.00740 -2.14418 D78 -2.19326 0.00025 0.00883 -0.00574 0.00335 -2.18992 D79 -0.04072 0.00005 -0.00034 -0.00270 -0.00299 -0.04371 D80 1.99265 -0.00007 0.00820 -0.00661 0.00178 1.99443 D81 2.05399 0.00030 -0.00109 -0.00342 -0.00445 2.04954 D82 -2.07665 0.00010 -0.01026 -0.00039 -0.01079 -2.08744 D83 -0.04328 -0.00002 -0.00172 -0.00430 -0.00602 -0.04930 D84 0.00396 0.00042 -0.00355 0.02403 0.02123 0.02519 D85 -2.06365 -0.00116 -0.02486 0.01980 -0.00507 -2.06872 D86 2.07221 0.00144 0.02549 0.01624 0.04210 2.11431 D87 0.00270 -0.00050 0.00274 -0.02607 -0.02423 -0.02153 D88 2.07221 0.00106 0.02467 -0.02287 0.00170 2.07391 D89 -2.06662 -0.00151 -0.02672 -0.01801 -0.04519 -2.11181 Item Value Threshold Converged? Maximum Force 0.007365 0.000450 NO RMS Force 0.001735 0.000300 NO Maximum Displacement 0.151545 0.001800 NO RMS Displacement 0.033798 0.001200 NO Predicted change in Energy=-3.895585D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.135406 -0.622684 -0.696515 2 6 0 -1.209642 -1.344273 0.051747 3 6 0 -1.107819 1.355524 0.166915 4 6 0 -2.090018 0.773103 -0.635734 5 6 0 0.704429 -0.651409 -1.006571 6 1 0 0.389990 -1.254622 -1.837923 7 6 0 0.712217 0.735400 -0.902149 8 1 0 0.431928 1.458026 -1.643883 9 1 0 -0.954486 2.432435 0.098693 10 1 0 -1.116043 -2.416061 -0.117293 11 6 0 -0.737430 0.711293 1.490245 12 1 0 0.239240 1.083492 1.810395 13 1 0 -1.453046 1.052957 2.246939 14 6 0 -0.761427 -0.845024 1.411760 15 1 0 0.214577 -1.277674 1.648447 16 1 0 -1.452212 -1.238141 2.167389 17 8 0 1.801796 1.116994 -0.115675 18 8 0 1.777231 -1.166879 -0.286085 19 6 0 2.464016 -0.067885 0.293226 20 1 0 2.449933 -0.150578 1.386947 21 1 0 3.507928 -0.054063 -0.053954 22 1 0 -2.702830 -1.115064 -1.484836 23 1 0 -2.617618 1.368139 -1.379110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391986 0.000000 3 C 2.390554 2.704170 0.000000 4 C 1.397847 2.393945 1.395770 0.000000 5 C 2.856855 2.294290 2.947727 3.158432 0.000000 6 H 2.842495 2.477441 3.616030 3.421603 1.074190 7 C 3.161587 2.988060 2.199997 2.815124 1.390756 8 H 3.437741 3.663713 2.379143 2.801017 2.220392 9 H 3.370560 3.785608 1.089909 2.140607 3.672015 10 H 2.142615 1.089066 3.782287 3.374637 2.686806 11 C 2.918176 2.552961 1.517704 2.520536 3.189045 12 H 3.851568 3.329586 2.142334 3.391951 3.340895 13 H 3.455041 3.259574 2.130077 2.965443 4.259682 14 C 2.526278 1.516503 2.551869 2.928433 2.834528 15 H 3.383826 2.140628 3.298090 3.838532 2.771513 16 H 3.007904 2.132145 3.293569 3.508474 3.881930 17 O 4.343433 3.892894 2.933021 3.941438 2.263881 18 O 3.971565 3.011148 3.858917 4.340668 1.391300 19 C 4.737306 3.896568 3.847084 4.723288 2.264093 20 H 5.058560 4.074329 4.051471 5.055252 3.004421 21 H 5.708189 4.891961 4.831236 5.688556 3.020580 22 H 1.088971 2.154817 3.372854 2.159094 3.471762 23 H 2.159129 3.374452 2.160983 1.088594 3.905554 6 7 8 9 10 6 H 0.000000 7 C 2.222542 0.000000 8 H 2.719903 1.072809 0.000000 9 H 4.376355 2.580603 2.430676 0.000000 10 H 2.564691 3.726961 4.442436 4.855992 0.000000 11 C 4.026488 2.797429 3.427502 2.223929 3.536646 12 H 4.335865 2.775387 3.479862 2.484864 4.218963 13 H 5.040615 3.834836 4.342316 2.601247 4.211561 14 C 3.471883 3.165998 4.008128 3.535979 2.220792 15 H 3.490857 3.287195 4.286109 4.187284 2.486828 16 H 4.408685 4.242839 5.034391 4.242683 2.592350 17 O 3.253290 1.396903 2.080447 3.061605 4.582167 18 O 2.083348 2.265493 3.247089 4.534908 3.155943 19 C 3.201831 2.267815 3.195336 4.239763 4.301078 20 H 3.982721 3.007420 3.980688 4.463364 4.484566 21 H 3.787535 3.026332 3.778368 5.110686 5.192701 22 H 3.116036 3.927631 4.058669 4.260166 2.465899 23 H 4.016850 3.422813 3.062338 2.466300 4.262285 11 12 13 14 15 11 C 0.000000 12 H 1.093121 0.000000 13 H 1.096096 1.747952 0.000000 14 C 1.558479 2.208941 2.185907 0.000000 15 H 2.210731 2.366842 2.927626 1.093522 0.000000 16 H 2.183971 2.894553 2.292478 1.096676 1.746153 17 O 3.031706 2.480413 4.022442 3.571090 3.371324 18 O 3.606438 3.438723 4.666752 3.071002 2.489293 19 C 3.505599 2.928668 4.518479 3.501221 2.891399 20 H 3.303448 2.566982 4.173886 3.285681 2.517050 21 H 4.581854 3.931177 5.579504 4.582721 3.904043 22 H 4.006181 4.934366 4.493152 3.497461 4.284293 23 H 3.492815 4.291341 3.821492 4.016527 4.918105 16 17 18 19 20 16 H 0.000000 17 O 4.620347 0.000000 18 O 4.056342 2.290353 0.000000 19 C 4.496535 1.417629 1.419529 0.000000 20 H 4.125363 2.069950 2.069887 1.096933 0.000000 21 H 5.562319 2.070283 2.070641 1.100217 1.790214 22 H 3.862374 5.210407 4.637956 5.563666 5.977318 23 H 4.552858 4.603320 5.189963 5.539122 5.969727 21 22 23 21 H 0.000000 22 H 6.461165 0.000000 23 H 6.426586 2.486913 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 -2.116253 -0.686851 -0.722247 2 6 0 -1.198757 -1.355764 0.082975 3 6 0 -1.137628 1.347646 0.063796 4 6 0 -2.091931 0.710756 -0.731094 5 6 0 0.730352 -0.687868 -0.964031 6 1 0 0.444532 -1.336796 -1.770928 7 6 0 0.716163 0.702393 -0.929729 8 1 0 0.443719 1.382498 -1.713407 9 1 0 -0.997819 2.421981 -0.055206 10 1 0 -1.086083 -2.433140 -0.029409 11 6 0 -0.790233 0.776413 1.426306 12 1 0 0.173121 1.179053 1.749948 13 1 0 -1.528599 1.144718 2.147828 14 6 0 -0.790494 -0.782065 1.426096 15 1 0 0.185497 -1.187368 1.707096 16 1 0 -1.493704 -1.147205 2.184296 17 8 0 1.781012 1.139556 -0.138324 18 8 0 1.792607 -1.150102 -0.193532 19 6 0 2.449745 -0.013067 0.345338 20 1 0 2.410472 -0.040923 1.441214 21 1 0 3.501424 -0.000807 0.022384 22 1 0 -2.657552 -1.226790 -1.497695 23 1 0 -2.609760 1.259598 -1.515736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9324745 1.0233971 0.9570781 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 653.1167998884 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= 1.03D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\Exo Frozen TS B3LYP opt to minimum ex2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 0.015384 0.004272 -0.003447 Ang= 1.87 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) = -500.488006209 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0092 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 -0.000487860 -0.001293358 -0.001196405 2 6 0.005094498 -0.000391725 -0.000968371 3 6 0.003289064 0.000912485 -0.000669539 4 6 -0.000066762 0.000895416 -0.000492265 5 6 -0.005440414 -0.007252467 0.004121644 6 1 0.002149778 0.000316411 -0.003222509 7 6 -0.004469155 0.007410905 0.005577912 8 1 0.003866392 -0.000250970 -0.005804637 9 1 -0.001091972 -0.000027796 0.002539604 10 1 -0.000984769 -0.000325554 0.001505638 11 6 -0.000498242 -0.000165889 -0.001951452 12 1 0.001419288 0.000052943 0.000643531 13 1 -0.001157356 0.000175418 0.000801879 14 6 -0.001072195 0.000487203 -0.001982892 15 1 0.001509316 -0.000268008 0.000467200 16 1 -0.001009553 -0.000346178 0.000754931 17 8 -0.001190067 0.002420534 -0.001606961 18 8 -0.001014978 -0.002314894 -0.001781342 19 6 0.003574546 -0.000060591 0.002037827 20 1 -0.001568166 -0.000073992 0.000842096 21 1 0.000163752 0.000021431 -0.001018221 22 1 -0.000498960 0.000091853 0.000688089 23 1 -0.000516186 -0.000013180 0.000714241 ------------------------------------------------------------------- Cartesian Forces: Max 0.007410905 RMS 0.002358296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006226173 RMS 0.000914131 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -4.60D-03 DEPred=-3.90D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.96D-01 DXNew= 8.4853D-01 1.4868D+00 Trust test= 1.18D+00 RLast= 4.96D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00662 0.01119 0.01528 0.01678 0.01903 Eigenvalues --- 0.02186 0.02491 0.02707 0.02898 0.03302 Eigenvalues --- 0.03639 0.04107 0.04446 0.04618 0.04857 Eigenvalues --- 0.05622 0.06049 0.06669 0.07078 0.07471 Eigenvalues --- 0.07833 0.07888 0.08083 0.08467 0.09158 Eigenvalues --- 0.09999 0.10613 0.11173 0.11693 0.11844 Eigenvalues --- 0.12213 0.12352 0.12965 0.14598 0.15506 Eigenvalues --- 0.15741 0.19487 0.20453 0.26113 0.28790 Eigenvalues --- 0.29303 0.31401 0.32173 0.32460 0.32479 Eigenvalues --- 0.32564 0.32711 0.33066 0.33457 0.33936 Eigenvalues --- 0.34780 0.34814 0.35294 0.35391 0.36296 Eigenvalues --- 0.36563 0.41322 0.42288 0.45647 0.45886 Eigenvalues --- 0.484841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.13581186D-03 EMin= 6.61553741D-03 Quartic linear search produced a step of 0.27985. Iteration 1 RMS(Cart)= 0.01780945 RMS(Int)= 0.00066368 Iteration 2 RMS(Cart)= 0.00040415 RMS(Int)= 0.00051549 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00051549 Iteration 1 RMS(Cart)= 0.00008804 RMS(Int)= 0.00003792 Iteration 2 RMS(Cart)= 0.00002980 RMS(Int)= 0.00004194 Iteration 3 RMS(Cart)= 0.00001062 RMS(Int)= 0.00004516 Iteration 4 RMS(Cart)= 0.00000425 RMS(Int)= 0.00004666 Iteration 5 RMS(Cart)= 0.00000200 RMS(Int)= 0.00004738 Iteration 6 RMS(Cart)= 0.00000108 RMS(Int)= 0.00004774 Iteration 7 RMS(Cart)= 0.00000062 RMS(Int)= 0.00004794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63047 0.00116 0.00769 0.00265 0.01048 2.64095 R2 2.64155 0.00204 -0.00864 0.00619 -0.00223 2.63932 R3 2.05786 -0.00028 0.00059 -0.00087 -0.00028 2.05757 R4 4.33558 -0.00339 0.00000 0.00000 0.00000 4.33558 R5 4.68168 0.00066 0.05592 0.06419 0.12074 4.80243 R6 2.05804 0.00000 -0.00023 -0.00003 -0.00026 2.05778 R7 2.86578 -0.00074 0.00318 -0.00339 -0.00018 2.86559 R8 2.63762 0.00098 0.00824 0.00245 0.01076 2.64838 R9 4.15739 -0.00298 0.00000 0.00000 0.00000 4.15739 R10 4.49593 0.00132 0.03007 0.05949 0.08968 4.58561 R11 2.05963 -0.00048 -0.00003 -0.00037 -0.00042 2.05921 R12 2.86804 -0.00032 0.00283 -0.00182 0.00097 2.86901 R13 2.05715 -0.00024 0.00051 -0.00062 -0.00011 2.05703 R14 2.02993 0.00156 0.00225 0.00409 0.00658 2.03651 R15 2.62815 0.00623 0.00873 0.01371 0.02261 2.65076 R16 2.62918 -0.00036 -0.00511 -0.00018 -0.00516 2.62401 R17 2.02732 0.00174 0.00120 0.00396 0.00517 2.03248 R18 2.63976 -0.00067 -0.00458 -0.00123 -0.00569 2.63408 R19 4.59331 0.00156 0.03790 0.08214 0.12071 4.71403 R20 2.06570 0.00147 -0.00082 0.00325 0.00243 2.06812 R21 2.07132 0.00136 -0.00211 0.00398 0.00187 2.07319 R22 2.94510 0.00047 0.00254 0.00243 0.00495 2.95005 R23 2.06646 0.00155 -0.00094 0.00358 0.00264 2.06910 R24 2.07242 0.00128 -0.00199 0.00370 0.00171 2.07413 R25 2.67893 0.00296 -0.00870 0.00848 -0.00053 2.67840 R26 2.68252 0.00300 -0.00826 0.00836 -0.00021 2.68231 R27 2.07290 0.00087 0.00198 0.00154 0.00352 2.07642 R28 2.07911 0.00048 0.00239 0.00025 0.00264 2.08175 A1 2.06310 -0.00010 -0.00145 0.00042 -0.00119 2.06191 A2 2.09589 0.00022 -0.00572 0.00380 -0.00192 2.09397 A3 2.09426 -0.00001 0.00481 -0.00079 0.00393 2.09819 A4 1.72170 0.00042 0.01487 -0.00087 0.01378 1.73548 A5 1.57144 0.00013 0.00956 0.00040 0.01073 1.58218 A6 2.07589 0.00045 -0.00545 0.00434 -0.00150 2.07439 A7 2.10364 -0.00062 -0.00576 -0.00512 -0.01147 2.09218 A8 1.72531 0.00043 0.00177 0.00867 0.01025 1.73556 A9 1.63853 -0.00026 0.00370 0.00209 0.00658 1.64511 A10 1.43208 0.00052 0.00784 0.01378 0.02206 1.45414 A11 2.07293 0.00018 0.00193 -0.00178 -0.00067 2.07225 A12 2.02393 -0.00009 0.00333 -0.00344 -0.00057 2.02336 A13 1.75697 0.00053 0.01523 0.00013 0.01505 1.77202 A14 1.60652 0.00039 0.01276 0.00376 0.01670 1.62322 A15 2.06610 0.00060 -0.00668 0.00444 -0.00270 2.06340 A16 2.08981 -0.00083 -0.00631 -0.00676 -0.01354 2.07626 A17 1.70289 0.00024 0.00361 0.01113 0.01458 1.71747 A18 1.67313 -0.00030 0.00171 0.00204 0.00440 1.67753 A19 2.12232 0.00014 0.00042 -0.00215 -0.00176 2.12055 A20 2.02602 -0.00001 0.00402 -0.00395 -0.00042 2.02559 A21 2.05388 0.00019 -0.00123 0.00277 0.00128 2.05517 A22 2.09483 -0.00006 0.00415 -0.00083 0.00326 2.09808 A23 2.10095 -0.00002 -0.00546 0.00217 -0.00325 2.09769 A24 1.84541 0.00020 -0.00423 0.00150 -0.00301 1.84240 A25 1.86767 -0.00057 0.01060 -0.00378 0.00687 1.87454 A26 2.23916 -0.00093 -0.02003 -0.01070 -0.03222 2.20694 A27 2.00253 0.00028 0.00663 -0.00886 -0.00594 1.99659 A28 1.90312 -0.00016 -0.00393 0.00062 -0.00366 1.89946 A29 1.88907 -0.00048 0.00031 -0.00099 -0.00066 1.88841 A30 1.86993 -0.00037 0.01111 -0.00257 0.00848 1.87842 A31 2.23737 -0.00080 -0.01734 -0.00971 -0.02769 2.20968 A32 1.89551 0.00012 -0.00378 0.00082 -0.00321 1.89230 A33 1.99221 0.00006 0.00680 -0.00885 -0.00444 1.98777 A34 1.49410 -0.00240 -0.01521 -0.02991 -0.04501 1.44909 A35 1.90592 0.00015 -0.00045 0.00384 0.00348 1.90940 A36 1.88630 -0.00023 0.00289 -0.00353 -0.00066 1.88564 A37 1.95651 0.00059 -0.00265 0.00285 0.00004 1.95654 A38 1.84939 0.00020 0.00291 0.00002 0.00290 1.85228 A39 1.94822 -0.00043 -0.00002 -0.00163 -0.00166 1.94656 A40 1.91345 -0.00030 -0.00224 -0.00180 -0.00393 1.90952 A41 1.95894 0.00061 -0.00198 0.00298 0.00092 1.95986 A42 1.90461 0.00013 -0.00032 0.00189 0.00154 1.90616 A43 1.88992 -0.00036 0.00266 -0.00364 -0.00092 1.88900 A44 1.95030 -0.00042 0.00017 -0.00136 -0.00117 1.94913 A45 1.91024 -0.00018 -0.00237 -0.00008 -0.00242 1.90782 A46 1.84548 0.00019 0.00221 -0.00008 0.00210 1.84758 A47 1.87385 -0.00031 0.00374 -0.00190 0.00201 1.87586 A48 1.87293 -0.00029 0.00394 -0.00219 0.00194 1.87487 A49 1.87902 0.00063 -0.00004 0.00204 0.00163 1.88066 A50 1.92262 -0.00044 0.00407 -0.00581 -0.00160 1.92101 A51 1.91953 -0.00043 0.00335 -0.00170 0.00164 1.92117 A52 1.92019 -0.00052 0.00422 -0.00656 -0.00221 1.91798 A53 1.91771 -0.00049 0.00331 -0.00272 0.00058 1.91830 A54 1.90473 0.00123 -0.01447 0.01443 -0.00003 1.90469 D1 -1.11993 0.00016 0.00581 0.00081 0.00631 -1.11362 D2 -1.54329 -0.00012 0.01132 0.00539 0.01744 -1.52585 D3 -2.95578 -0.00075 -0.00394 -0.01025 -0.01389 -2.96967 D4 0.62085 -0.00005 0.01832 0.00145 0.01961 0.64046 D5 1.76128 0.00060 -0.00449 0.01529 0.01043 1.77171 D6 1.33792 0.00032 0.00102 0.01986 0.02156 1.35948 D7 -0.07457 -0.00031 -0.01424 0.00423 -0.00977 -0.08434 D8 -2.78113 0.00039 0.00802 0.01592 0.02373 -2.75739 D9 0.00870 0.00004 -0.00079 0.00002 -0.00071 0.00799 D10 2.87612 0.00049 -0.01254 0.01681 0.00397 2.88010 D11 -2.87276 -0.00043 0.01087 -0.01515 -0.00394 -2.87670 D12 -0.00534 0.00001 -0.00088 0.00164 0.00075 -0.00459 D13 1.00068 -0.00009 -0.00068 0.00061 0.00017 1.00085 D14 3.02778 -0.00044 -0.00219 0.00028 -0.00229 3.02549 D15 3.11720 0.00061 -0.00213 0.00728 0.00545 3.12265 D16 -1.13888 0.00027 -0.00364 0.00695 0.00299 -1.13589 D17 -1.12321 0.00053 0.00227 0.00555 0.00796 -1.11525 D18 0.90389 0.00019 0.00076 0.00522 0.00550 0.90939 D19 -0.56680 -0.00011 -0.01577 -0.00119 -0.01687 -0.58367 D20 -2.73853 -0.00009 -0.01434 -0.00293 -0.01715 -2.75567 D21 1.54378 -0.00019 -0.01818 -0.00187 -0.01994 1.52384 D22 1.22063 0.00010 0.00311 -0.00195 0.00099 1.22162 D23 -0.95110 0.00012 0.00453 -0.00368 0.00072 -0.95038 D24 -2.95197 0.00002 0.00070 -0.00263 -0.00208 -2.95405 D25 1.33465 -0.00026 -0.00527 -0.00608 -0.01139 1.32327 D26 -0.83707 -0.00025 -0.00384 -0.00782 -0.01166 -0.84874 D27 -2.83795 -0.00035 -0.00768 -0.00676 -0.01446 -2.85241 D28 2.99749 0.00044 0.00748 0.00829 0.01581 3.01329 D29 0.82576 0.00046 0.00890 0.00656 0.01553 0.84129 D30 -1.17511 0.00035 0.00507 0.00761 0.01274 -1.16238 D31 1.14216 -0.00017 -0.00806 -0.00077 -0.00883 1.13333 D32 -1.72426 -0.00062 0.00239 -0.01712 -0.01458 -1.73884 D33 1.58701 0.00017 -0.01079 -0.00433 -0.01539 1.57162 D34 -1.27941 -0.00027 -0.00035 -0.02068 -0.02115 -1.30055 D35 2.96986 0.00063 0.00352 0.01399 0.01678 2.98664 D36 0.10344 0.00019 0.01397 -0.00236 0.01103 0.11447 D37 -0.65796 0.00012 -0.01794 -0.00108 -0.01894 -0.67690 D38 2.75881 -0.00033 -0.00749 -0.01744 -0.02469 2.73412 D39 -0.97842 0.00035 0.00892 0.00409 0.01296 -0.96546 D40 -3.01948 0.00065 0.00746 0.00498 0.01258 -3.00689 D41 -3.08782 -0.00050 0.01121 -0.00394 0.00701 -3.08081 D42 1.15431 -0.00020 0.00975 -0.00305 0.00664 1.16094 D43 1.14714 -0.00048 0.00613 -0.00236 0.00373 1.15087 D44 -0.89392 -0.00018 0.00467 -0.00146 0.00335 -0.89057 D45 2.81287 0.00002 0.01557 0.00431 0.01965 2.83252 D46 -1.46608 0.00021 0.02030 0.00444 0.02454 -1.44155 D47 0.64455 0.00004 0.01780 0.00162 0.01922 0.66378 D48 0.96560 -0.00020 -0.00200 0.00470 0.00290 0.96850 D49 2.96984 -0.00002 0.00273 0.00484 0.00779 2.97763 D50 -1.20271 -0.00018 0.00023 0.00202 0.00247 -1.20024 D51 0.83085 0.00009 0.00216 0.00690 0.00911 0.83996 D52 2.83509 0.00027 0.00688 0.00704 0.01400 2.84909 D53 -1.33746 0.00011 0.00439 0.00421 0.00868 -1.32878 D54 -0.80419 -0.00031 -0.00771 -0.00815 -0.01583 -0.82001 D55 1.20005 -0.00013 -0.00299 -0.00801 -0.01094 1.18911 D56 -2.97250 -0.00029 -0.00548 -0.01083 -0.01626 -2.98875 D57 -0.01558 -0.00012 -0.00452 -0.00207 -0.00658 -0.02216 D58 -1.75251 -0.00175 -0.01868 -0.03870 -0.05627 -1.80878 D59 2.00892 -0.00076 0.00677 -0.00520 0.00138 2.01030 D60 1.70303 0.00189 0.02377 0.03948 0.06164 1.76467 D61 -0.03390 0.00027 0.00962 0.00285 0.01195 -0.02196 D62 -2.55566 0.00126 0.03506 0.03635 0.06960 -2.48606 D63 -2.01843 0.00050 -0.01279 0.00125 -0.01127 -2.02971 D64 2.52782 -0.00112 -0.02694 -0.03538 -0.06097 2.46685 D65 0.00606 -0.00013 -0.00150 -0.00188 -0.00331 0.00275 D66 -1.97869 0.00045 0.00644 0.01537 0.02240 -1.95629 D67 2.65808 -0.00129 -0.03301 -0.01824 -0.05244 2.60565 D68 0.00971 0.00032 0.00513 0.01548 0.02061 0.03033 D69 2.25904 0.00075 0.00828 0.01676 0.02346 2.28250 D70 -0.33717 -0.00010 0.00232 0.00506 0.00676 -0.33041 D71 -1.53023 -0.00029 -0.02118 -0.01554 -0.03705 -1.56728 D72 2.01743 -0.00080 0.00154 -0.01458 -0.01329 2.00414 D73 -0.01939 -0.00010 -0.00280 -0.01248 -0.01537 -0.03477 D74 -2.63701 0.00108 0.02614 0.01677 0.04344 -2.59356 D75 -0.04534 -0.00006 -0.00163 -0.00110 -0.00264 -0.04798 D76 2.10086 0.00026 -0.00341 0.00257 -0.00081 2.10005 D77 -2.14418 0.00013 -0.00207 0.00161 -0.00043 -2.14461 D78 -2.18992 -0.00038 0.00094 -0.00700 -0.00598 -2.19590 D79 -0.04371 -0.00006 -0.00084 -0.00333 -0.00415 -0.04786 D80 1.99443 -0.00019 0.00050 -0.00429 -0.00377 1.99066 D81 2.04954 -0.00017 -0.00125 -0.00491 -0.00609 2.04345 D82 -2.08744 0.00014 -0.00302 -0.00123 -0.00426 -2.09170 D83 -0.04930 0.00001 -0.00168 -0.00220 -0.00388 -0.05318 D84 0.02519 0.00030 0.00594 0.02188 0.02800 0.05318 D85 -2.06872 0.00081 -0.00142 0.03197 0.03061 -2.03810 D86 2.11431 -0.00016 0.01178 0.01884 0.03063 2.14494 D87 -0.02153 -0.00038 -0.00678 -0.02300 -0.02996 -0.05149 D88 2.07391 -0.00083 0.00047 -0.03260 -0.03220 2.04171 D89 -2.11181 0.00005 -0.01265 -0.02061 -0.03326 -2.14507 Item Value Threshold Converged? Maximum Force 0.005918 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.090942 0.001800 NO RMS Displacement 0.017855 0.001200 NO Predicted change in Energy=-7.774210D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.146751 -0.624270 -0.683795 2 6 0 -1.202243 -1.345593 0.051521 3 6 0 -1.103512 1.358682 0.163099 4 6 0 -2.102184 0.770435 -0.624757 5 6 0 0.709508 -0.657026 -1.013772 6 1 0 0.438114 -1.228820 -1.885998 7 6 0 0.718786 0.741342 -0.903723 8 1 0 0.475038 1.447218 -1.677750 9 1 0 -0.966739 2.437945 0.100603 10 1 0 -1.119498 -2.419386 -0.109388 11 6 0 -0.739871 0.716053 1.489662 12 1 0 0.234742 1.089145 1.819285 13 1 0 -1.465128 1.053205 2.240613 14 6 0 -0.760165 -0.842993 1.412200 15 1 0 0.217188 -1.272744 1.654991 16 1 0 -1.455595 -1.234797 2.165559 17 8 0 1.811689 1.114493 -0.123172 18 8 0 1.787698 -1.169587 -0.304612 19 6 0 2.462263 -0.073575 0.294103 20 1 0 2.420706 -0.161682 1.388571 21 1 0 3.515868 -0.060615 -0.027306 22 1 0 -2.728855 -1.121652 -1.457938 23 1 0 -2.645751 1.367227 -1.355020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397530 0.000000 3 C 2.395345 2.708377 0.000000 4 C 1.396666 2.396835 1.401462 0.000000 5 C 2.875443 2.294290 2.955528 3.177198 0.000000 6 H 2.914155 2.541335 3.642880 3.469994 1.077673 7 C 3.181913 2.993015 2.199997 2.834879 1.402722 8 H 3.486085 3.688284 2.426599 2.865118 2.218937 9 H 3.374148 3.791178 1.089688 2.143822 3.691949 10 H 2.146540 1.088931 3.787916 3.377312 2.696125 11 C 2.915423 2.555860 1.518215 2.515874 3.202066 12 H 3.856516 3.334347 2.146282 3.396489 3.361656 13 H 3.439577 3.258138 2.130762 2.948922 4.271411 14 C 2.522629 1.516407 2.554509 2.924613 2.842510 15 H 3.388015 2.142710 3.300666 3.840744 2.782765 16 H 2.994872 2.132047 3.295443 3.496412 3.889684 17 O 4.359684 3.894397 2.939383 3.960854 2.268535 18 O 3.990118 3.016215 3.869107 4.358595 1.388568 19 C 4.743687 3.886577 3.844902 4.731895 2.263427 20 H 5.036899 4.039196 4.029069 5.037744 2.990788 21 H 5.728345 4.890598 4.836251 5.710525 3.033888 22 H 1.088821 2.158508 3.379580 2.160301 3.497927 23 H 2.160001 3.379565 2.164084 1.088535 3.933422 6 7 8 9 10 6 H 0.000000 7 C 2.219273 0.000000 8 H 2.684382 1.075542 0.000000 9 H 4.400609 2.593864 2.494555 0.000000 10 H 2.645741 3.741718 4.466870 4.864268 0.000000 11 C 4.070044 2.802965 3.470317 2.223931 3.540064 12 H 4.375322 2.787480 3.523523 2.493329 4.226528 13 H 5.085163 3.841040 4.390109 2.597217 4.207238 14 C 3.530275 3.171894 4.039626 3.539423 2.220218 15 H 3.548145 3.294716 4.309505 4.193688 2.492900 16 H 4.472280 4.248947 5.068686 4.241705 2.586812 17 O 3.238113 1.393893 2.077030 3.085655 4.591334 18 O 2.079823 2.270056 3.233612 4.556908 3.170473 19 C 3.191333 2.266845 3.185918 4.254789 4.300541 20 H 3.973946 2.994427 3.971965 4.460012 4.458043 21 H 3.780476 3.038899 3.774145 5.133511 5.201649 22 H 3.197563 3.957793 4.112461 4.266712 2.468346 23 H 4.065909 3.451885 3.138451 2.466649 4.268429 11 12 13 14 15 11 C 0.000000 12 H 1.094404 0.000000 13 H 1.097085 1.751675 0.000000 14 C 1.561100 2.211044 2.186048 0.000000 15 H 2.213280 2.367661 2.929706 1.094921 0.000000 16 H 2.185157 2.894452 2.289253 1.097581 1.749378 17 O 3.044741 2.502109 4.040887 3.578205 3.376862 18 O 3.628176 3.467634 4.690400 3.089613 2.513401 19 C 3.508067 2.939379 4.525808 3.496596 2.886241 20 H 3.281750 2.555098 4.159523 3.253103 2.482122 21 H 4.584290 3.936704 5.585192 4.579164 3.896237 22 H 4.002694 4.940721 4.472839 3.491573 4.288627 23 H 3.485487 4.295437 3.797506 4.012233 4.921994 16 17 18 19 20 16 H 0.000000 17 O 4.629536 0.000000 18 O 4.077370 2.291401 0.000000 19 C 4.494486 1.417346 1.419416 0.000000 20 H 4.096461 2.069998 2.069647 1.098795 0.000000 21 H 5.559029 2.072268 2.072025 1.101614 1.792847 22 H 3.842359 5.234356 4.661727 5.578155 5.961722 23 H 4.536681 4.631424 5.214810 5.557636 5.961026 21 22 23 21 H 0.000000 22 H 6.493771 0.000000 23 H 6.462747 2.492391 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 -2.123345 -0.699215 -0.715086 2 6 0 -1.190188 -1.358495 0.089686 3 6 0 -1.138457 1.348962 0.041646 4 6 0 -2.103059 0.697106 -0.738560 5 6 0 0.741798 -0.700432 -0.958240 6 1 0 0.506347 -1.327872 -1.802196 7 6 0 0.725203 0.701948 -0.932076 8 1 0 0.493817 1.356046 -1.753908 9 1 0 -1.017239 2.424869 -0.081445 10 1 0 -1.085300 -2.438306 -0.003990 11 6 0 -0.805102 0.793007 1.414514 12 1 0 0.152881 1.202430 1.749716 13 1 0 -1.558237 1.161211 2.122194 14 6 0 -0.797921 -0.767998 1.430182 15 1 0 0.178373 -1.164985 1.727002 16 1 0 -1.509584 -1.126666 2.184887 17 8 0 1.787666 1.140375 -0.143476 18 8 0 1.805994 -1.150517 -0.188155 19 6 0 2.444270 -0.008930 0.363319 20 1 0 2.370810 -0.032493 1.459402 21 1 0 3.506833 0.003734 0.072881 22 1 0 -2.673508 -1.252111 -1.474795 23 1 0 -2.633664 1.239569 -1.519010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9297576 1.0179246 0.9516889 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 651.9497669174 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= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\Exo Frozen TS B3LYP opt to minimum ex2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004641 0.002140 -0.001028 Ang= 0.60 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) = -500.489110489 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001412461 -0.000108065 -0.001330779 2 6 0.006891602 0.001611972 -0.003185406 3 6 0.005269649 -0.001516672 -0.002464441 4 6 0.001605286 -0.000102906 -0.001163048 5 6 -0.009129961 -0.003003505 0.003268310 6 1 0.000490775 0.000050634 -0.000925204 7 6 -0.008742435 0.003696624 0.004642501 8 1 0.002488960 -0.000260748 -0.003971710 9 1 -0.000547930 -0.000068549 0.002132511 10 1 -0.000614395 -0.000220686 0.001182500 11 6 -0.000037106 -0.000857682 -0.001186116 12 1 0.000639090 -0.000088282 0.000382922 13 1 -0.000433756 0.000207230 0.000468889 14 6 -0.000162895 0.000991551 -0.001210151 15 1 0.000651828 -0.000029971 0.000343812 16 1 -0.000391710 -0.000264852 0.000449518 17 8 -0.000215691 0.002314033 -0.000868115 18 8 -0.000040124 -0.002189997 -0.001001066 19 6 0.004422905 -0.000416352 0.004190073 20 1 -0.001214836 0.000073491 -0.000155978 21 1 -0.000967599 0.000105455 -0.000786415 22 1 -0.000663150 0.000367562 0.000590050 23 1 -0.000710969 -0.000290285 0.000597344 ------------------------------------------------------------------- Cartesian Forces: Max 0.009129961 RMS 0.002435875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006269577 RMS 0.000934292 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.10D-03 DEPred=-7.77D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 1.4270D+00 8.6732D-01 Trust test= 1.42D+00 RLast= 2.89D-01 DXMaxT set to 8.67D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00663 0.00771 0.01338 0.01625 0.01902 Eigenvalues --- 0.02184 0.02493 0.02778 0.02911 0.03324 Eigenvalues --- 0.03661 0.04173 0.04530 0.04627 0.04863 Eigenvalues --- 0.05660 0.06227 0.06697 0.07111 0.07425 Eigenvalues --- 0.07822 0.07834 0.08036 0.08448 0.09102 Eigenvalues --- 0.09837 0.10419 0.11035 0.11707 0.11796 Eigenvalues --- 0.12116 0.12338 0.12788 0.14605 0.15544 Eigenvalues --- 0.15731 0.19423 0.20434 0.26116 0.28895 Eigenvalues --- 0.29450 0.31327 0.32085 0.32182 0.32477 Eigenvalues --- 0.32514 0.32707 0.32792 0.33302 0.33941 Eigenvalues --- 0.34741 0.34799 0.35287 0.35378 0.36478 Eigenvalues --- 0.36590 0.41338 0.42451 0.45485 0.45734 Eigenvalues --- 0.485211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.61794094D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.73440 -0.73440 Iteration 1 RMS(Cart)= 0.02295736 RMS(Int)= 0.00058999 Iteration 2 RMS(Cart)= 0.00055252 RMS(Int)= 0.00036167 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00036167 Iteration 1 RMS(Cart)= 0.00005267 RMS(Int)= 0.00002510 Iteration 2 RMS(Cart)= 0.00001868 RMS(Int)= 0.00002780 Iteration 3 RMS(Cart)= 0.00000747 RMS(Int)= 0.00003035 Iteration 4 RMS(Cart)= 0.00000352 RMS(Int)= 0.00003181 Iteration 5 RMS(Cart)= 0.00000189 RMS(Int)= 0.00003263 Iteration 6 RMS(Cart)= 0.00000108 RMS(Int)= 0.00003310 Iteration 7 RMS(Cart)= 0.00000063 RMS(Int)= 0.00003338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64095 -0.00011 0.00769 -0.00002 0.00772 2.64867 R2 2.63932 -0.00019 -0.00164 -0.00430 -0.00585 2.63347 R3 2.05757 -0.00023 -0.00021 -0.00062 -0.00083 2.05674 R4 4.33558 -0.00627 0.00000 0.00000 0.00000 4.33558 R5 4.80243 -0.00192 0.08867 0.00988 0.09884 4.90126 R6 2.05778 0.00000 -0.00019 -0.00007 -0.00026 2.05752 R7 2.86559 -0.00049 -0.00013 -0.00113 -0.00126 2.86433 R8 2.64838 -0.00020 0.00790 -0.00030 0.00764 2.65602 R9 4.15739 -0.00557 0.00000 0.00000 0.00000 4.15739 R10 4.58561 -0.00031 0.06586 0.04293 0.10883 4.69444 R11 2.05921 -0.00026 -0.00031 -0.00022 -0.00072 2.05849 R12 2.86901 -0.00027 0.00071 -0.00019 0.00049 2.86950 R13 2.05703 -0.00020 -0.00008 -0.00049 -0.00057 2.05646 R14 2.03651 0.00137 0.00483 0.00147 0.00647 2.04298 R15 2.65076 0.00207 0.01661 0.00088 0.01777 2.66853 R16 2.62401 0.00142 -0.00379 0.00553 0.00183 2.62585 R17 2.03248 0.00152 0.00379 0.00270 0.00668 2.03916 R18 2.63408 0.00104 -0.00418 0.00456 0.00050 2.63458 R19 4.71403 0.00056 0.08865 0.06474 0.15394 4.86796 R20 2.06812 0.00065 0.00178 0.00012 0.00190 2.07003 R21 2.07319 0.00067 0.00137 0.00068 0.00205 2.07524 R22 2.95005 -0.00094 0.00364 -0.00480 -0.00119 2.94886 R23 2.06910 0.00067 0.00194 0.00008 0.00202 2.07112 R24 2.07413 0.00065 0.00126 0.00073 0.00199 2.07611 R25 2.67840 0.00267 -0.00039 0.00660 0.00594 2.68433 R26 2.68231 0.00276 -0.00016 0.00687 0.00642 2.68872 R27 2.07642 -0.00012 0.00258 -0.00223 0.00035 2.07678 R28 2.08175 -0.00069 0.00194 -0.00453 -0.00259 2.07916 A1 2.06191 -0.00011 -0.00087 0.00115 0.00025 2.06216 A2 2.09397 0.00057 -0.00141 0.00618 0.00467 2.09864 A3 2.09819 -0.00033 0.00289 -0.00279 -0.00002 2.09817 A4 1.73548 -0.00022 0.01012 -0.00605 0.00376 1.73924 A5 1.58218 -0.00050 0.00788 -0.00340 0.00493 1.58710 A6 2.07439 0.00025 -0.00110 0.00234 0.00097 2.07536 A7 2.09218 0.00014 -0.00842 0.00187 -0.00678 2.08540 A8 1.73556 0.00053 0.00753 0.00860 0.01601 1.75158 A9 1.64511 -0.00023 0.00483 -0.00130 0.00411 1.64922 A10 1.45414 0.00040 0.01620 0.00801 0.02444 1.47858 A11 2.07225 0.00028 -0.00049 -0.00245 -0.00349 2.06877 A12 2.02336 -0.00043 -0.00042 -0.00474 -0.00543 2.01794 A13 1.77202 -0.00006 0.01105 -0.00550 0.00519 1.77720 A14 1.62322 -0.00035 0.01227 -0.00617 0.00635 1.62958 A15 2.06340 0.00034 -0.00199 0.00388 0.00147 2.06487 A16 2.07626 0.00000 -0.00995 0.00160 -0.00850 2.06776 A17 1.71747 0.00049 0.01071 0.00754 0.01808 1.73555 A18 1.67753 -0.00021 0.00323 0.00098 0.00474 1.68227 A19 2.12055 0.00025 -0.00129 -0.00191 -0.00359 2.11696 A20 2.02559 -0.00046 -0.00031 -0.00707 -0.00768 2.01791 A21 2.05517 0.00003 0.00094 0.00106 0.00195 2.05711 A22 2.09808 -0.00030 0.00239 -0.00222 0.00004 2.09812 A23 2.09769 0.00041 -0.00239 0.00575 0.00328 2.10097 A24 1.84240 0.00057 -0.00221 0.00323 0.00088 1.84328 A25 1.87454 -0.00127 0.00504 -0.00597 -0.00080 1.87373 A26 2.20694 -0.00083 -0.02367 -0.00116 -0.02601 2.18093 A27 1.99659 0.00012 -0.00436 0.00005 -0.00658 1.99001 A28 1.89946 -0.00007 -0.00269 -0.00087 -0.00393 1.89553 A29 1.88841 -0.00037 -0.00048 -0.00326 -0.00370 1.88471 A30 1.87842 -0.00097 0.00623 -0.00664 -0.00030 1.87812 A31 2.20968 -0.00108 -0.02033 -0.00676 -0.02786 2.18182 A32 1.89230 0.00033 -0.00236 -0.00045 -0.00323 1.88907 A33 1.98777 0.00005 -0.00326 -0.00207 -0.00733 1.98043 A34 1.44909 -0.00274 -0.03306 -0.02418 -0.05689 1.39220 A35 1.90940 0.00017 0.00256 0.00168 0.00428 1.91368 A36 1.88564 -0.00006 -0.00048 -0.00045 -0.00095 1.88469 A37 1.95654 0.00016 0.00003 0.00166 0.00166 1.95820 A38 1.85228 0.00002 0.00213 -0.00188 0.00023 1.85252 A39 1.94656 -0.00016 -0.00122 -0.00142 -0.00274 1.94382 A40 1.90952 -0.00013 -0.00289 0.00023 -0.00256 1.90696 A41 1.95986 0.00011 0.00068 0.00068 0.00138 1.96123 A42 1.90616 0.00023 0.00113 0.00154 0.00265 1.90881 A43 1.88900 -0.00012 -0.00068 0.00021 -0.00045 1.88855 A44 1.94913 -0.00018 -0.00086 -0.00114 -0.00206 1.94707 A45 1.90782 -0.00005 -0.00178 0.00055 -0.00118 1.90664 A46 1.84758 0.00000 0.00154 -0.00197 -0.00043 1.84715 A47 1.87586 0.00010 0.00148 0.00287 0.00402 1.87988 A48 1.87487 0.00015 0.00143 0.00269 0.00373 1.87860 A49 1.88066 -0.00055 0.00120 -0.00637 -0.00587 1.87479 A50 1.92101 0.00003 -0.00118 0.00098 -0.00004 1.92098 A51 1.92117 -0.00039 0.00120 -0.00489 -0.00353 1.91764 A52 1.91798 0.00009 -0.00162 0.00238 0.00093 1.91891 A53 1.91830 -0.00032 0.00043 -0.00384 -0.00327 1.91502 A54 1.90469 0.00111 -0.00002 0.01146 0.01143 1.91612 D1 -1.11362 0.00006 0.00463 -0.00290 0.00146 -1.11216 D2 -1.52585 -0.00036 0.01281 -0.00301 0.01028 -1.51557 D3 -2.96967 -0.00052 -0.01020 -0.01014 -0.02034 -2.99001 D4 0.64046 -0.00031 0.01440 -0.00764 0.00674 0.64720 D5 1.77171 0.00057 0.00766 0.01625 0.02361 1.79532 D6 1.35948 0.00015 0.01584 0.01614 0.03243 1.39191 D7 -0.08434 -0.00001 -0.00717 0.00901 0.00181 -0.08253 D8 -2.75739 0.00020 0.01743 0.01151 0.02889 -2.72851 D9 0.00799 0.00003 -0.00052 0.00246 0.00193 0.00992 D10 2.88010 0.00071 0.00292 0.02214 0.02495 2.90505 D11 -2.87670 -0.00062 -0.00289 -0.01811 -0.02093 -2.89762 D12 -0.00459 0.00006 0.00055 0.00157 0.00210 -0.00249 D13 1.00085 0.00017 0.00012 -0.00351 -0.00320 0.99765 D14 3.02549 -0.00023 -0.00168 -0.00570 -0.00764 3.01785 D15 3.12265 0.00052 0.00400 -0.00027 0.00389 3.12654 D16 -1.13589 0.00013 0.00219 -0.00246 -0.00055 -1.13645 D17 -1.11525 0.00012 0.00584 -0.00398 0.00207 -1.11317 D18 0.90939 -0.00027 0.00404 -0.00617 -0.00237 0.90702 D19 -0.58367 0.00026 -0.01239 0.00464 -0.00776 -0.59143 D20 -2.75567 0.00024 -0.01259 0.00450 -0.00803 -2.76370 D21 1.52384 0.00019 -0.01465 0.00590 -0.00868 1.51517 D22 1.22162 -0.00011 0.00073 -0.00284 -0.00234 1.21928 D23 -0.95038 -0.00013 0.00053 -0.00298 -0.00261 -0.95299 D24 -2.95405 -0.00018 -0.00153 -0.00158 -0.00325 -2.95730 D25 1.32327 -0.00011 -0.00836 -0.00060 -0.00895 1.31431 D26 -0.84874 -0.00012 -0.00856 -0.00074 -0.00922 -0.85796 D27 -2.85241 -0.00018 -0.01062 0.00066 -0.00987 -2.86227 D28 3.01329 0.00029 0.01161 0.00530 0.01678 3.03007 D29 0.84129 0.00028 0.01141 0.00516 0.01651 0.85780 D30 -1.16238 0.00022 0.00935 0.00656 0.01587 -1.14651 D31 1.13333 0.00004 -0.00649 0.00414 -0.00217 1.13116 D32 -1.73884 -0.00053 -0.01071 -0.01425 -0.02471 -1.76355 D33 1.57162 0.00038 -0.01131 -0.00038 -0.01214 1.55948 D34 -1.30055 -0.00018 -0.01553 -0.01878 -0.03468 -1.33523 D35 2.98664 0.00071 0.01232 0.01116 0.02327 3.00991 D36 0.11447 0.00014 0.00810 -0.00723 0.00073 0.11520 D37 -0.67690 0.00033 -0.01391 0.00583 -0.00805 -0.68495 D38 2.73412 -0.00024 -0.01814 -0.01256 -0.03060 2.70352 D39 -0.96546 0.00002 0.00952 -0.00700 0.00234 -0.96312 D40 -3.00689 0.00034 0.00924 -0.00124 0.00822 -2.99868 D41 -3.08081 -0.00048 0.00515 -0.01197 -0.00695 -3.08776 D42 1.16094 -0.00016 0.00487 -0.00621 -0.00108 1.15987 D43 1.15087 -0.00006 0.00274 -0.00640 -0.00384 1.14703 D44 -0.89057 0.00026 0.00246 -0.00064 0.00204 -0.88853 D45 2.83252 -0.00020 0.01443 -0.00748 0.00680 2.83932 D46 -1.44155 -0.00012 0.01802 -0.00906 0.00881 -1.43274 D47 0.66378 -0.00023 0.01412 -0.00805 0.00602 0.66980 D48 0.96850 0.00000 0.00213 -0.00205 0.00023 0.96874 D49 2.97763 0.00008 0.00572 -0.00363 0.00224 2.97987 D50 -1.20024 -0.00002 0.00182 -0.00262 -0.00055 -1.20078 D51 0.83996 0.00009 0.00669 0.00179 0.00843 0.84839 D52 2.84909 0.00017 0.01028 0.00020 0.01043 2.85952 D53 -1.32878 0.00006 0.00638 0.00122 0.00765 -1.32113 D54 -0.82001 -0.00035 -0.01162 -0.00957 -0.02101 -0.84103 D55 1.18911 -0.00026 -0.00803 -0.01115 -0.01901 1.17010 D56 -2.98875 -0.00037 -0.01194 -0.01013 -0.02179 -3.01055 D57 -0.02216 -0.00011 -0.00483 0.00565 0.00082 -0.02133 D58 -1.80878 -0.00222 -0.04133 -0.01871 -0.05933 -1.86812 D59 2.01030 -0.00128 0.00102 -0.00419 -0.00320 2.00710 D60 1.76467 0.00225 0.04527 0.01442 0.05875 1.82342 D61 -0.02196 0.00015 0.00877 -0.00994 -0.00140 -0.02336 D62 -2.48606 0.00109 0.05112 0.00459 0.05473 -2.43133 D63 -2.02971 0.00110 -0.00828 0.01131 0.00313 -2.02657 D64 2.46685 -0.00100 -0.04478 -0.01305 -0.05702 2.40983 D65 0.00275 -0.00007 -0.00243 0.00147 -0.00089 0.00186 D66 -1.95629 0.00046 0.01645 0.01987 0.03658 -1.91971 D67 2.60565 -0.00095 -0.03851 0.01702 -0.02184 2.58381 D68 0.03033 0.00044 0.01514 0.02016 0.03527 0.06559 D69 2.28250 0.00124 0.01723 0.01118 0.02730 2.30980 D70 -0.33041 -0.00026 0.00496 0.00076 0.00496 -0.32546 D71 -1.56728 0.00032 -0.02721 -0.00363 -0.03058 -1.59786 D72 2.00414 -0.00110 -0.00976 -0.03019 -0.04012 1.96401 D73 -0.03477 -0.00033 -0.01129 -0.02256 -0.03393 -0.06870 D74 -2.59356 0.00098 0.03190 -0.00796 0.02413 -2.56944 D75 -0.04798 -0.00005 -0.00194 0.00271 0.00081 -0.04717 D76 2.10005 0.00019 -0.00059 0.00438 0.00376 2.10381 D77 -2.14461 0.00006 -0.00032 0.00163 0.00129 -2.14332 D78 -2.19590 -0.00027 -0.00439 0.00035 -0.00396 -2.19986 D79 -0.04786 -0.00003 -0.00305 0.00202 -0.00101 -0.04888 D80 1.99066 -0.00016 -0.00277 -0.00073 -0.00348 1.98717 D81 2.04345 -0.00011 -0.00447 0.00336 -0.00104 2.04241 D82 -2.09170 0.00013 -0.00313 0.00504 0.00191 -2.08979 D83 -0.05318 0.00000 -0.00285 0.00228 -0.00056 -0.05374 D84 0.05318 0.00057 0.02056 0.03461 0.05517 0.10836 D85 -2.03810 0.00077 0.02248 0.03501 0.05760 -1.98050 D86 2.14494 -0.00038 0.02250 0.02328 0.04570 2.19064 D87 -0.05149 -0.00062 -0.02201 -0.03370 -0.05567 -0.10717 D88 2.04171 -0.00085 -0.02365 -0.03497 -0.05870 1.98301 D89 -2.14507 0.00038 -0.02443 -0.02172 -0.04605 -2.19112 Item Value Threshold Converged? Maximum Force 0.002561 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.142432 0.001800 NO RMS Displacement 0.022875 0.001200 NO Predicted change in Energy=-5.152490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.150264 -0.623772 -0.675987 2 6 0 -1.194375 -1.347718 0.049756 3 6 0 -1.094886 1.360031 0.160104 4 6 0 -2.105732 0.767812 -0.616368 5 6 0 0.709852 -0.659999 -1.029469 6 1 0 0.475260 -1.209906 -1.930214 7 6 0 0.720891 0.747891 -0.920741 8 1 0 0.516553 1.432859 -1.729118 9 1 0 -0.974481 2.441655 0.113436 10 1 0 -1.125409 -2.424182 -0.098356 11 6 0 -0.728263 0.715183 1.485067 12 1 0 0.247905 1.085068 1.817043 13 1 0 -1.454017 1.050780 2.237817 14 6 0 -0.749759 -0.843243 1.408167 15 1 0 0.228773 -1.272059 1.652672 16 1 0 -1.445312 -1.233479 2.163757 17 8 0 1.818457 1.116904 -0.144299 18 8 0 1.793185 -1.167749 -0.322790 19 6 0 2.445362 -0.073608 0.311177 20 1 0 2.345334 -0.158691 1.402286 21 1 0 3.510175 -0.065063 0.034335 22 1 0 -2.757683 -1.120548 -1.430196 23 1 0 -2.676258 1.364843 -1.325105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401615 0.000000 3 C 2.397571 2.711822 0.000000 4 C 1.393572 2.397865 1.405504 0.000000 5 C 2.882105 2.294290 2.958494 3.183836 0.000000 6 H 2.968167 2.593637 3.665974 3.507004 1.081098 7 C 3.191379 3.000281 2.199997 2.843034 1.412125 8 H 3.528559 3.717966 2.484190 2.925214 2.215159 9 H 3.376758 3.796281 1.089305 2.148044 3.709915 10 H 2.150690 1.088793 3.793152 3.379082 2.710627 11 C 2.912909 2.555961 1.518475 2.513209 3.206586 12 H 3.858309 3.334954 2.150381 3.400257 3.370650 13 H 3.432075 3.256965 2.131080 2.941288 4.276009 14 C 2.520572 1.515737 2.555619 2.921113 2.847123 15 H 3.391570 2.144858 3.302685 3.841813 2.792836 16 H 2.988787 2.131905 3.296015 3.488612 3.894907 17 O 4.366164 3.897329 2.939275 3.967868 2.273744 18 O 3.996430 3.016073 3.868309 4.362814 1.389538 19 C 4.732542 3.865150 3.822499 4.720252 2.270061 20 H 4.974528 3.971482 3.960384 4.974471 2.973136 21 H 5.732127 4.876293 4.822167 5.714499 3.054084 22 H 1.088382 2.164669 3.383374 2.157141 3.520865 23 H 2.156991 3.382928 2.169471 1.088234 3.956404 6 7 8 9 10 6 H 0.000000 7 C 2.216380 0.000000 8 H 2.650727 1.079078 0.000000 9 H 4.428561 2.610104 2.576015 0.000000 10 H 2.718881 3.761275 4.498021 4.872782 0.000000 11 C 4.101046 2.808742 3.520740 2.218716 3.538441 12 H 4.400060 2.798726 3.573288 2.497365 4.227242 13 H 5.119111 3.846876 4.445864 2.584083 4.200125 14 C 3.574899 3.180933 4.077590 3.537992 2.215873 15 H 3.591892 3.308297 4.340034 4.196277 2.495455 16 H 4.522140 4.258214 5.110063 4.234632 2.576289 17 O 3.226099 1.394160 2.075194 3.101918 4.605187 18 O 2.079066 2.275310 3.220359 4.569252 3.185465 19 C 3.193165 2.272945 3.186306 4.249820 4.294569 20 H 3.963304 2.976098 3.960197 4.409547 4.407997 21 H 3.792206 3.058294 3.783557 5.138290 5.203046 22 H 3.272602 3.981342 4.162915 4.272224 2.477414 23 H 4.114311 3.476315 3.218990 2.474867 4.273963 11 12 13 14 15 11 C 0.000000 12 H 1.095412 0.000000 13 H 1.098170 1.753501 0.000000 14 C 1.560471 2.209275 2.184405 0.000000 15 H 2.212045 2.362929 2.927416 1.095989 0.000000 16 H 2.184505 2.891860 2.285476 1.098633 1.750788 17 O 3.049917 2.512869 4.048201 3.584419 3.385756 18 O 3.629254 3.470153 4.692857 3.093232 2.522046 19 C 3.474493 2.904992 4.492365 3.464754 2.854673 20 H 3.196484 2.473494 4.073819 3.169897 2.404602 21 H 4.547281 3.891433 5.544695 4.543128 3.852719 22 H 3.998401 4.943972 4.457413 3.487830 4.294875 23 H 3.480489 4.301406 3.779804 4.007221 4.925405 16 17 18 19 20 16 H 0.000000 17 O 4.637198 0.000000 18 O 4.083516 2.291754 0.000000 19 C 4.462588 1.420488 1.422812 0.000000 20 H 4.012980 2.072840 2.073392 1.098983 0.000000 21 H 5.518739 2.071440 2.071595 1.100246 1.799141 22 H 3.827736 5.253644 4.683906 5.585708 5.915142 23 H 4.520913 4.653841 5.233983 5.565748 5.914068 21 22 23 21 H 0.000000 22 H 6.522648 0.000000 23 H 6.493432 2.488944 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 -2.127408 -0.692975 -0.714398 2 6 0 -1.186043 -1.360001 0.081485 3 6 0 -1.130846 1.351018 0.045404 4 6 0 -2.105734 0.700338 -0.730258 5 6 0 0.743298 -0.700440 -0.970365 6 1 0 0.547723 -1.302637 -1.846654 7 6 0 0.729588 0.711275 -0.939229 8 1 0 0.542648 1.347490 -1.790517 9 1 0 -1.025103 2.430342 -0.056896 10 1 0 -1.095997 -2.441644 -0.004600 11 6 0 -0.799903 0.785829 1.415369 12 1 0 0.158772 1.189653 1.758583 13 1 0 -1.555774 1.149848 2.123977 14 6 0 -0.795475 -0.774611 1.423959 15 1 0 0.180475 -1.172924 1.724059 16 1 0 -1.510414 -1.134575 2.176476 17 8 0 1.794473 1.140570 -0.148400 18 8 0 1.809437 -1.150527 -0.201219 19 6 0 2.423247 -0.012561 0.392635 20 1 0 2.287450 -0.039525 1.482862 21 1 0 3.496613 -0.001285 0.151183 22 1 0 -2.701330 -1.240377 -1.459743 23 1 0 -2.660684 1.248058 -1.489393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9236378 1.0179587 0.9526967 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 651.4270908541 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= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\Exo Frozen TS B3LYP opt to minimum ex2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002349 0.000646 0.000411 Ang= -0.28 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) = -500.489746004 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0095 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 0.001368814 0.000181285 -0.000601194 2 6 0.008998037 0.002784270 -0.005543988 3 6 0.008021968 -0.002856476 -0.004460512 4 6 0.001299079 -0.000093638 -0.001044869 5 6 -0.009807603 -0.001432514 0.004328623 6 1 -0.000587798 -0.000139354 0.001233488 7 6 -0.010346857 0.001901734 0.005455750 8 1 0.000875545 -0.000280957 -0.001468373 9 1 -0.000186657 0.000040469 0.001110671 10 1 -0.000312890 -0.000127925 0.000389420 11 6 0.000098541 -0.000988738 -0.000123239 12 1 -0.000040914 0.000157847 -0.000055006 13 1 0.000116276 0.000263355 0.000012342 14 6 0.000281331 0.000851898 -0.000022291 15 1 -0.000110235 -0.000093117 -0.000003339 16 1 0.000029609 -0.000192171 0.000015044 17 8 0.000732193 0.001373830 -0.000117864 18 8 0.000728961 -0.001211168 -0.000155157 19 6 0.000636623 -0.000143596 0.000817155 20 1 -0.000510888 0.000012375 -0.000370047 21 1 -0.000717240 0.000010664 0.000065699 22 1 -0.000291929 -0.000010370 0.000258559 23 1 -0.000273969 -0.000007702 0.000279128 ------------------------------------------------------------------- Cartesian Forces: Max 0.010346857 RMS 0.002663529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008014757 RMS 0.001033560 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -6.36D-04 DEPred=-5.15D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 1.4587D+00 9.5804D-01 Trust test= 1.23D+00 RLast= 3.19D-01 DXMaxT set to 9.58D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00587 0.00668 0.01468 0.01652 0.01905 Eigenvalues --- 0.02179 0.02483 0.02873 0.02963 0.03336 Eigenvalues --- 0.03687 0.04250 0.04587 0.04634 0.04868 Eigenvalues --- 0.05702 0.06207 0.06736 0.07125 0.07401 Eigenvalues --- 0.07747 0.07854 0.08056 0.08493 0.09046 Eigenvalues --- 0.09801 0.10197 0.11084 0.11638 0.11663 Eigenvalues --- 0.12021 0.12325 0.12648 0.14754 0.15629 Eigenvalues --- 0.15790 0.19372 0.20412 0.26137 0.28924 Eigenvalues --- 0.29522 0.31379 0.31849 0.32109 0.32478 Eigenvalues --- 0.32513 0.32606 0.32709 0.33255 0.33938 Eigenvalues --- 0.34794 0.34889 0.35291 0.35382 0.36424 Eigenvalues --- 0.36551 0.41302 0.42263 0.45642 0.46639 Eigenvalues --- 0.485191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.50010164D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.52947 -0.83323 0.30376 Iteration 1 RMS(Cart)= 0.01525854 RMS(Int)= 0.00023358 Iteration 2 RMS(Cart)= 0.00025494 RMS(Int)= 0.00011745 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011745 Iteration 1 RMS(Cart)= 0.00001489 RMS(Int)= 0.00000604 Iteration 2 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000667 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000711 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64867 -0.00067 0.00090 0.00013 0.00105 2.64972 R2 2.63347 -0.00056 -0.00242 0.00163 -0.00074 2.63273 R3 2.05674 -0.00001 -0.00035 0.00015 -0.00020 2.05654 R4 4.33558 -0.00801 0.00000 0.00000 0.00000 4.33558 R5 4.90126 -0.00401 0.01565 -0.01713 -0.00159 4.89967 R6 2.05752 0.00005 -0.00006 0.00023 0.00017 2.05769 R7 2.86433 -0.00011 -0.00061 -0.00003 -0.00066 2.86367 R8 2.65602 -0.00059 0.00078 0.00010 0.00090 2.65692 R9 4.15739 -0.00715 0.00000 0.00000 0.00001 4.15740 R10 4.69444 -0.00201 0.03038 0.01499 0.04533 4.73977 R11 2.05849 0.00019 -0.00026 0.00030 0.00005 2.05853 R12 2.86950 -0.00019 -0.00003 0.00015 0.00009 2.86960 R13 2.05646 -0.00004 -0.00027 0.00000 -0.00027 2.05620 R14 2.04298 0.00090 0.00143 -0.00151 -0.00014 2.04284 R15 2.66853 0.00015 0.00254 0.00094 0.00341 2.67194 R16 2.62585 0.00061 0.00254 -0.00086 0.00166 2.62750 R17 2.03916 0.00119 0.00197 0.00059 0.00262 2.04178 R18 2.63458 0.00053 0.00199 -0.00050 0.00146 2.63604 R19 4.86796 -0.00062 0.04484 0.02940 0.07416 4.94212 R20 2.07003 0.00000 0.00027 0.00026 0.00053 2.07056 R21 2.07524 0.00001 0.00052 0.00010 0.00062 2.07586 R22 2.94886 -0.00090 -0.00214 -0.00019 -0.00237 2.94649 R23 2.07112 -0.00006 0.00027 0.00003 0.00030 2.07141 R24 2.07611 0.00006 0.00053 0.00027 0.00080 2.07692 R25 2.68433 0.00062 0.00331 -0.00033 0.00304 2.68737 R26 2.68872 0.00054 0.00346 -0.00095 0.00259 2.69131 R27 2.07678 -0.00032 -0.00088 -0.00007 -0.00095 2.07582 R28 2.07916 -0.00071 -0.00217 -0.00094 -0.00312 2.07605 A1 2.06216 -0.00010 0.00049 0.00154 0.00201 2.06417 A2 2.09864 0.00012 0.00306 -0.00167 0.00128 2.09992 A3 2.09817 0.00003 -0.00120 0.00147 0.00016 2.09833 A4 1.73924 -0.00038 -0.00219 -0.00252 -0.00468 1.73456 A5 1.58710 -0.00061 -0.00065 -0.00008 -0.00092 1.58618 A6 2.07536 -0.00010 0.00097 -0.00001 0.00107 2.07643 A7 2.08540 0.00051 -0.00011 -0.00055 -0.00057 2.08483 A8 1.75158 0.00044 0.00537 0.00496 0.01038 1.76195 A9 1.64922 -0.00022 0.00018 -0.00113 -0.00109 1.64813 A10 1.47858 0.00011 0.00624 0.00165 0.00781 1.48639 A11 2.06877 0.00028 -0.00164 -0.00021 -0.00163 2.06713 A12 2.01794 -0.00032 -0.00270 -0.00003 -0.00268 2.01525 A13 1.77720 -0.00030 -0.00183 -0.00343 -0.00526 1.77194 A14 1.62958 -0.00069 -0.00171 -0.00594 -0.00764 1.62194 A15 2.06487 -0.00011 0.00160 0.00171 0.00345 2.06832 A16 2.06776 0.00052 -0.00039 0.00026 -0.00005 2.06770 A17 1.73555 0.00071 0.00514 0.00382 0.00902 1.74457 A18 1.68227 -0.00022 0.00118 0.00053 0.00164 1.68391 A19 2.11696 0.00024 -0.00137 0.00009 -0.00137 2.11559 A20 2.01791 -0.00051 -0.00394 -0.00247 -0.00634 2.01157 A21 2.05711 -0.00021 0.00064 0.00016 0.00080 2.05792 A22 2.09812 0.00012 -0.00097 0.00193 0.00086 2.09898 A23 2.10097 0.00016 0.00272 -0.00108 0.00155 2.10252 A24 1.84328 0.00068 0.00138 0.00259 0.00399 1.84727 A25 1.87373 -0.00131 -0.00251 0.00173 -0.00073 1.87301 A26 2.18093 -0.00071 -0.00398 0.00293 -0.00063 2.18030 A27 1.99001 -0.00023 -0.00168 -0.00146 -0.00231 1.98770 A28 1.89553 0.00013 -0.00097 0.00202 0.00106 1.89659 A29 1.88471 -0.00010 -0.00176 -0.00134 -0.00312 1.88159 A30 1.87812 -0.00102 -0.00273 -0.00009 -0.00280 1.87532 A31 2.18182 -0.00123 -0.00634 -0.00340 -0.00964 2.17219 A32 1.88907 0.00040 -0.00074 0.00083 0.00001 1.88908 A33 1.98043 -0.00003 -0.00253 -0.00253 -0.00464 1.97580 A34 1.39220 -0.00248 -0.01645 -0.01025 -0.02662 1.36558 A35 1.91368 -0.00008 0.00121 -0.00270 -0.00151 1.91217 A36 1.88469 -0.00003 -0.00030 -0.00195 -0.00225 1.88244 A37 1.95820 -0.00012 0.00087 0.00189 0.00277 1.96097 A38 1.85252 -0.00007 -0.00076 -0.00100 -0.00176 1.85076 A39 1.94382 0.00020 -0.00094 0.00212 0.00117 1.94499 A40 1.90696 0.00010 -0.00016 0.00138 0.00122 1.90819 A41 1.96123 -0.00020 0.00045 0.00043 0.00090 1.96214 A42 1.90881 0.00002 0.00094 -0.00185 -0.00092 1.90789 A43 1.88855 0.00000 0.00004 -0.00111 -0.00108 1.88748 A44 1.94707 0.00015 -0.00074 0.00147 0.00073 1.94780 A45 1.90664 0.00012 0.00011 0.00145 0.00156 1.90819 A46 1.84715 -0.00008 -0.00086 -0.00051 -0.00137 1.84578 A47 1.87988 -0.00066 0.00152 -0.00527 -0.00420 1.87568 A48 1.87860 -0.00051 0.00139 -0.00553 -0.00458 1.87402 A49 1.87479 0.00057 -0.00360 0.00544 0.00160 1.87639 A50 1.92098 -0.00007 0.00047 -0.00296 -0.00245 1.91853 A51 1.91764 -0.00037 -0.00237 0.00127 -0.00105 1.91659 A52 1.91891 -0.00011 0.00116 -0.00403 -0.00282 1.91609 A53 1.91502 -0.00035 -0.00191 0.00067 -0.00119 1.91383 A54 1.91612 0.00034 0.00606 -0.00029 0.00577 1.92189 D1 -1.11216 0.00010 -0.00114 -0.00037 -0.00147 -1.11363 D2 -1.51557 -0.00037 0.00014 -0.00286 -0.00291 -1.51848 D3 -2.99001 -0.00016 -0.00655 -0.00470 -0.01129 -3.00130 D4 0.64720 -0.00025 -0.00239 -0.00339 -0.00576 0.64145 D5 1.79532 0.00037 0.00933 0.00621 0.01563 1.81095 D6 1.39191 -0.00009 0.01062 0.00372 0.01419 1.40610 D7 -0.08253 0.00012 0.00393 0.00188 0.00581 -0.07672 D8 -2.72851 0.00003 0.00809 0.00319 0.01135 -2.71716 D9 0.00992 -0.00002 0.00124 0.00207 0.00328 0.01320 D10 2.90505 0.00035 0.01201 0.00639 0.01838 2.92343 D11 -2.89762 -0.00031 -0.00988 -0.00408 -0.01396 -2.91159 D12 -0.00249 0.00006 0.00088 0.00025 0.00114 -0.00136 D13 0.99765 0.00024 -0.00175 -0.00693 -0.00871 0.98894 D14 3.01785 0.00011 -0.00335 -0.00257 -0.00591 3.01194 D15 3.12654 0.00015 0.00040 -0.00619 -0.00583 3.12071 D16 -1.13645 0.00002 -0.00120 -0.00183 -0.00303 -1.13948 D17 -1.11317 -0.00016 -0.00132 -0.00559 -0.00697 -1.12014 D18 0.90702 -0.00029 -0.00292 -0.00124 -0.00417 0.90286 D19 -0.59143 0.00024 0.00101 -0.00020 0.00081 -0.59063 D20 -2.76370 0.00018 0.00096 -0.00103 -0.00009 -2.76380 D21 1.51517 0.00027 0.00146 0.00115 0.00259 1.51776 D22 1.21928 -0.00022 -0.00154 -0.00394 -0.00544 1.21384 D23 -0.95299 -0.00028 -0.00160 -0.00478 -0.00634 -0.95933 D24 -2.95730 -0.00019 -0.00109 -0.00260 -0.00366 -2.96096 D25 1.31431 0.00001 -0.00128 -0.00090 -0.00218 1.31213 D26 -0.85796 -0.00005 -0.00134 -0.00173 -0.00309 -0.86104 D27 -2.86227 0.00004 -0.00083 0.00044 -0.00040 -2.86267 D28 3.03007 0.00011 0.00408 0.00106 0.00515 3.03522 D29 0.85780 0.00005 0.00403 0.00022 0.00425 0.86205 D30 -1.14651 0.00013 0.00453 0.00240 0.00694 -1.13958 D31 1.13116 -0.00001 0.00153 0.00162 0.00319 1.13435 D32 -1.76355 -0.00036 -0.00865 -0.00316 -0.01184 -1.77539 D33 1.55948 0.00031 -0.00175 -0.00117 -0.00288 1.55660 D34 -1.33523 -0.00004 -0.01194 -0.00595 -0.01791 -1.35314 D35 3.00991 0.00061 0.00722 0.00470 0.01205 3.02196 D36 0.11520 0.00026 -0.00296 -0.00008 -0.00298 0.11222 D37 -0.68495 0.00026 0.00149 0.00299 0.00447 -0.68048 D38 2.70352 -0.00010 -0.00870 -0.00179 -0.01056 2.69296 D39 -0.96312 -0.00020 -0.00270 -0.00774 -0.01045 -0.97357 D40 -2.99868 -0.00007 0.00053 -0.00798 -0.00741 -3.00609 D41 -3.08776 -0.00023 -0.00581 -0.00979 -0.01558 -3.10333 D42 1.15987 -0.00011 -0.00259 -0.01003 -0.01254 1.14733 D43 1.14703 0.00021 -0.00316 -0.00818 -0.01135 1.13568 D44 -0.88853 0.00033 0.00006 -0.00841 -0.00830 -0.89684 D45 2.83932 -0.00008 -0.00237 -0.00399 -0.00632 2.83300 D46 -1.43274 -0.00022 -0.00279 -0.00767 -0.01042 -1.44316 D47 0.66980 -0.00020 -0.00265 -0.00609 -0.00870 0.66110 D48 0.96874 0.00025 -0.00076 -0.00037 -0.00113 0.96761 D49 2.97987 0.00011 -0.00118 -0.00405 -0.00523 2.97464 D50 -1.20078 0.00013 -0.00104 -0.00246 -0.00350 -1.20428 D51 0.84839 0.00023 0.00169 0.00434 0.00599 0.85438 D52 2.85952 0.00009 0.00127 0.00066 0.00189 2.86141 D53 -1.32113 0.00012 0.00141 0.00224 0.00362 -1.31751 D54 -0.84103 -0.00032 -0.00632 -0.00439 -0.01070 -0.85173 D55 1.17010 -0.00046 -0.00674 -0.00808 -0.01480 1.15530 D56 -3.01055 -0.00044 -0.00660 -0.00649 -0.01307 -3.02362 D57 -0.02133 -0.00007 0.00243 0.00761 0.01010 -0.01124 D58 -1.86812 -0.00218 -0.01432 -0.00035 -0.01482 -1.88294 D59 2.00710 -0.00112 -0.00212 0.00724 0.00517 2.01228 D60 1.82342 0.00221 0.01238 -0.00083 0.01189 1.83531 D61 -0.02336 0.00010 -0.00437 -0.00879 -0.01303 -0.03639 D62 -2.43133 0.00116 0.00784 -0.00121 0.00697 -2.42436 D63 -2.02657 0.00105 0.00508 0.00339 0.00843 -2.01814 D64 2.40983 -0.00106 -0.01167 -0.00458 -0.01648 2.39335 D65 0.00186 0.00000 0.00053 0.00301 0.00351 0.00537 D66 -1.91971 0.00014 0.01256 0.00470 0.01721 -1.90250 D67 2.58381 -0.00093 0.00436 0.01505 0.01953 2.60334 D68 0.06559 0.00033 0.01241 0.00957 0.02200 0.08760 D69 2.30980 0.00150 0.00733 0.00495 0.01251 2.32231 D70 -0.32546 -0.00038 0.00057 -0.00145 -0.00080 -0.32626 D71 -1.59786 0.00050 -0.00493 -0.00183 -0.00684 -1.60470 D72 1.96401 -0.00078 -0.01721 -0.01556 -0.03275 1.93126 D73 -0.06870 -0.00032 -0.01330 -0.01438 -0.02763 -0.09633 D74 -2.56944 0.00119 -0.00042 -0.00714 -0.00751 -2.57695 D75 -0.04717 0.00000 0.00123 0.00464 0.00585 -0.04132 D76 2.10381 -0.00002 0.00224 0.00363 0.00586 2.10968 D77 -2.14332 0.00004 0.00081 0.00477 0.00557 -2.13775 D78 -2.19986 0.00004 -0.00028 0.00519 0.00490 -2.19496 D79 -0.04888 0.00002 0.00073 0.00418 0.00491 -0.04397 D80 1.98717 0.00008 -0.00070 0.00532 0.00462 1.99179 D81 2.04241 -0.00005 0.00130 0.00432 0.00561 2.04802 D82 -2.08979 -0.00007 0.00231 0.00331 0.00562 -2.08417 D83 -0.05374 -0.00001 0.00088 0.00445 0.00533 -0.04841 D84 0.10836 0.00055 0.02071 0.02056 0.04124 0.14960 D85 -1.98050 0.00039 0.02120 0.02385 0.04508 -1.93542 D86 2.19064 0.00026 0.01489 0.02529 0.04016 2.23080 D87 -0.10717 -0.00057 -0.02038 -0.01868 -0.03902 -0.14619 D88 1.98301 -0.00037 -0.02130 -0.02129 -0.04262 1.94039 D89 -2.19112 -0.00026 -0.01428 -0.02378 -0.03803 -2.22915 Item Value Threshold Converged? Maximum Force 0.000802 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.117508 0.001800 NO RMS Displacement 0.015316 0.001200 NO Predicted change in Energy=-1.121076D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.145297 -0.622006 -0.676976 2 6 0 -1.191585 -1.350921 0.047729 3 6 0 -1.087395 1.360106 0.161802 4 6 0 -2.099987 0.769016 -0.614116 5 6 0 0.709352 -0.659953 -1.035212 6 1 0 0.476006 -1.215065 -1.932994 7 6 0 0.719462 0.750404 -0.935255 8 1 0 0.525202 1.422987 -1.758233 9 1 0 -0.971787 2.442763 0.128206 10 1 0 -1.131090 -2.428655 -0.095432 11 6 0 -0.714071 0.709355 1.482056 12 1 0 0.265645 1.076245 1.807769 13 1 0 -1.432797 1.049096 2.240149 14 6 0 -0.742699 -0.847682 1.404804 15 1 0 0.234131 -1.281775 1.647500 16 1 0 -1.438461 -1.236762 2.161413 17 8 0 1.821727 1.125698 -0.167137 18 8 0 1.795045 -1.164017 -0.327795 19 6 0 2.427588 -0.064924 0.320415 20 1 0 2.283151 -0.140687 1.406716 21 1 0 3.499801 -0.062065 0.081110 22 1 0 -2.764452 -1.116829 -1.422723 23 1 0 -2.682183 1.368679 -1.310821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402170 0.000000 3 C 2.398223 2.715425 0.000000 4 C 1.393179 2.399451 1.405980 0.000000 5 C 2.877289 2.294289 2.956650 3.179884 0.000000 6 H 2.966568 2.592794 3.669319 3.508811 1.081024 7 C 3.187014 3.005648 2.200000 2.837741 1.413931 8 H 3.533083 3.728729 2.508178 2.937397 2.212534 9 H 3.379091 3.800897 1.089330 2.150653 3.715725 10 H 2.151927 1.088884 3.797735 3.381256 2.720060 11 C 2.912447 2.555396 1.518525 2.513615 3.199653 12 H 3.856249 3.333526 2.149536 3.399432 3.360625 13 H 3.436547 3.259596 2.129685 2.944558 4.270555 14 C 2.520321 1.515387 2.556990 2.920956 2.845588 15 H 3.391189 2.143995 3.306549 3.843014 2.794538 16 H 2.988979 2.131112 3.296273 3.487739 3.894127 17 O 4.364823 3.906386 2.937029 3.963188 2.275847 18 O 3.992743 3.015943 3.862560 4.357737 1.390413 19 C 4.713428 3.850527 3.796179 4.697632 2.268065 20 H 4.917784 3.922410 3.893941 4.911540 2.951185 21 H 5.723230 4.865323 4.803275 5.703654 3.064351 22 H 1.088275 2.165858 3.385033 2.156796 3.525084 23 H 2.157043 3.385818 2.170723 1.088092 3.961542 6 7 8 9 10 6 H 0.000000 7 C 2.217617 0.000000 8 H 2.644292 1.080462 0.000000 9 H 4.441211 2.618272 2.615257 0.000000 10 H 2.726205 3.773098 4.510361 4.879150 0.000000 11 C 4.096614 2.810710 3.541827 2.214504 3.536875 12 H 4.391773 2.799340 3.592210 2.493901 4.225799 13 H 5.117136 3.847678 4.467731 2.571992 4.200086 14 C 3.572269 3.188678 4.094913 3.536837 2.213827 15 H 3.589275 3.322035 4.358839 4.199366 2.493387 16 H 4.519937 4.265538 5.127754 4.229730 2.570688 17 O 3.226204 1.394933 2.073872 3.102517 4.621439 18 O 2.078253 2.278354 3.217335 4.568606 3.196181 19 C 3.195207 2.271379 3.186492 4.228616 4.292359 20 H 3.946357 2.953641 3.943649 4.347807 4.375876 21 H 3.811740 3.069754 3.799579 5.125571 5.203563 22 H 3.281859 3.982693 4.169539 4.276649 2.480013 23 H 4.127588 3.477715 3.238895 2.479901 4.278178 11 12 13 14 15 11 C 0.000000 12 H 1.095692 0.000000 13 H 1.098497 1.752825 0.000000 14 C 1.559216 2.209216 2.184446 0.000000 15 H 2.211574 2.363671 2.926233 1.096145 0.000000 16 H 2.184866 2.894658 2.287220 1.099056 1.750342 17 O 3.053433 2.514775 4.048805 3.597431 3.407241 18 O 3.616732 3.452315 4.680938 3.089031 2.520339 19 C 3.437869 2.861554 4.452976 3.440833 2.837804 20 H 3.116343 2.390000 3.989796 3.107349 2.357656 21 H 4.507157 3.838863 5.497878 4.513111 3.821763 22 H 3.997093 4.942383 4.458831 3.486379 4.294762 23 H 3.479703 4.301257 3.777895 4.006055 4.927622 16 17 18 19 20 16 H 0.000000 17 O 4.651041 0.000000 18 O 4.081300 2.295500 0.000000 19 C 4.439461 1.422096 1.424181 0.000000 20 H 3.952385 2.072114 2.072193 1.098477 0.000000 21 H 5.485800 2.070830 2.070675 1.098597 1.801014 22 H 3.823438 5.257230 4.689362 5.576945 5.868295 23 H 4.515704 4.653199 5.237028 5.552108 5.858134 21 22 23 21 H 0.000000 22 H 6.528010 0.000000 23 H 6.496262 2.489385 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 -2.126150 -0.670697 -0.726929 2 6 0 -1.190802 -1.360529 0.057504 3 6 0 -1.119804 1.353925 0.072851 4 6 0 -2.098019 0.722146 -0.715015 5 6 0 0.739593 -0.687581 -0.983878 6 1 0 0.544004 -1.278566 -1.867674 7 6 0 0.731034 0.725542 -0.936869 8 1 0 0.558690 1.364570 -1.790883 9 1 0 -1.014712 2.435889 0.002509 10 1 0 -1.113734 -2.442046 -0.042733 11 6 0 -0.786277 0.757417 1.428895 12 1 0 0.177357 1.147979 1.774457 13 1 0 -1.534879 1.116513 2.148160 14 6 0 -0.795449 -0.801650 1.409447 15 1 0 0.176824 -1.214587 1.702197 16 1 0 -1.513227 -1.170593 2.155505 17 8 0 1.801452 1.142478 -0.145537 18 8 0 1.805029 -1.151791 -0.220592 19 6 0 2.402500 -0.021743 0.407351 20 1 0 2.220690 -0.058669 1.490049 21 1 0 3.482388 -0.014893 0.205582 22 1 0 -2.713292 -1.200415 -1.474595 23 1 0 -2.661702 1.288347 -1.453678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9179898 1.0217395 0.9563669 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 651.6559848606 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\Exo Frozen TS B3LYP opt to minimum ex2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.008620 -0.000012 0.001730 Ang= -1.01 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) = -500.489931606 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0095 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 0.000493048 0.000355959 0.000094247 2 6 0.009354872 0.003654456 -0.006149674 3 6 0.008831017 -0.003365749 -0.005393750 4 6 0.000440927 -0.000253745 -0.000481698 5 6 -0.009659939 -0.002241362 0.004918692 6 1 -0.000512961 -0.000014243 0.001115254 7 6 -0.010222848 0.002063542 0.005512156 8 1 0.000034143 -0.000303393 -0.000395379 9 1 -0.000133003 -0.000031660 0.000386612 10 1 -0.000125782 0.000009607 -0.000049226 11 6 0.000078551 -0.000546343 0.000259421 12 1 -0.000219858 0.000125002 -0.000035922 13 1 0.000186427 0.000072185 -0.000044555 14 6 0.000219024 0.000348997 0.000428083 15 1 -0.000212476 -0.000008370 0.000021508 16 1 0.000084609 0.000029175 -0.000059146 17 8 0.000957073 -0.000411596 -0.000378514 18 8 0.000578366 0.000594152 -0.000531111 19 6 -0.000164923 -0.000036020 0.000601999 20 1 0.000170141 -0.000027364 0.000014380 21 1 -0.000219653 0.000023469 0.000203190 22 1 0.000002045 -0.000068701 -0.000021059 23 1 0.000041201 0.000032001 -0.000015510 ------------------------------------------------------------------- Cartesian Forces: Max 0.010222848 RMS 0.002758897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007984796 RMS 0.001011357 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.86D-04 DEPred=-1.12D-04 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 1.6112D+00 5.0057D-01 Trust test= 1.66D+00 RLast= 1.67D-01 DXMaxT set to 9.58D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00442 0.00674 0.01532 0.01652 0.01892 Eigenvalues --- 0.02175 0.02378 0.02573 0.02898 0.03330 Eigenvalues --- 0.03701 0.04272 0.04515 0.04637 0.04864 Eigenvalues --- 0.05640 0.06075 0.06738 0.07038 0.07480 Eigenvalues --- 0.07829 0.07902 0.08117 0.08553 0.09107 Eigenvalues --- 0.09823 0.10215 0.10916 0.11570 0.11651 Eigenvalues --- 0.11993 0.12349 0.12737 0.14887 0.15697 Eigenvalues --- 0.15888 0.19417 0.21464 0.26140 0.28994 Eigenvalues --- 0.29565 0.31549 0.31746 0.31982 0.32478 Eigenvalues --- 0.32519 0.32590 0.32709 0.33328 0.33919 Eigenvalues --- 0.34792 0.34842 0.35292 0.35382 0.36373 Eigenvalues --- 0.36511 0.41264 0.42310 0.45666 0.47516 Eigenvalues --- 0.485991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.44226654D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39788 -0.28358 -0.32406 0.20975 Iteration 1 RMS(Cart)= 0.01010800 RMS(Int)= 0.00015179 Iteration 2 RMS(Cart)= 0.00012228 RMS(Int)= 0.00012202 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012202 Iteration 1 RMS(Cart)= 0.00001530 RMS(Int)= 0.00000641 Iteration 2 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000708 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000759 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64972 -0.00059 -0.00090 0.00032 -0.00055 2.64917 R2 2.63273 -0.00092 -0.00050 -0.00046 -0.00091 2.63181 R3 2.05654 0.00004 -0.00012 0.00017 0.00005 2.05659 R4 4.33558 -0.00798 0.00000 0.00000 0.00000 4.33557 R5 4.89967 -0.00402 -0.01466 -0.00917 -0.02394 4.87573 R6 2.05769 -0.00001 0.00009 -0.00006 0.00003 2.05773 R7 2.86367 0.00015 -0.00037 0.00115 0.00077 2.86444 R8 2.65692 -0.00048 -0.00103 0.00042 -0.00059 2.65632 R9 4.15740 -0.00700 0.00000 0.00000 0.00000 4.15740 R10 4.73977 -0.00259 0.01167 0.00809 0.01973 4.75950 R11 2.05853 0.00032 0.00002 -0.00016 -0.00007 2.05846 R12 2.86960 -0.00007 -0.00011 0.00083 0.00070 2.87030 R13 2.05620 0.00001 -0.00015 0.00003 -0.00012 2.05608 R14 2.04284 0.00085 -0.00070 -0.00145 -0.00219 2.04065 R15 2.67194 -0.00058 -0.00135 -0.00059 -0.00206 2.66988 R16 2.62750 0.00022 0.00195 -0.00068 0.00125 2.62875 R17 2.04178 0.00106 0.00072 0.00007 0.00079 2.04256 R18 2.63604 0.00057 0.00183 0.00074 0.00252 2.63856 R19 4.94212 -0.00113 0.02178 0.01785 0.03950 4.98162 R20 2.07056 -0.00017 -0.00008 -0.00009 -0.00017 2.07039 R21 2.07586 -0.00013 0.00009 -0.00008 0.00000 2.07586 R22 2.94649 -0.00097 -0.00212 -0.00057 -0.00272 2.94377 R23 2.07141 -0.00018 -0.00021 -0.00009 -0.00029 2.07112 R24 2.07692 -0.00010 0.00019 -0.00004 0.00015 2.07707 R25 2.68737 -0.00006 0.00200 -0.00118 0.00090 2.68827 R26 2.69131 0.00002 0.00181 -0.00107 0.00084 2.69215 R27 2.07582 -0.00001 -0.00108 0.00090 -0.00018 2.07564 R28 2.07605 -0.00026 -0.00209 0.00013 -0.00196 2.07409 A1 2.06417 -0.00016 0.00108 0.00032 0.00139 2.06556 A2 2.09992 0.00001 0.00145 -0.00155 -0.00015 2.09977 A3 2.09833 0.00015 -0.00076 0.00115 0.00033 2.09866 A4 1.73456 -0.00018 -0.00432 0.00030 -0.00397 1.73059 A5 1.58618 -0.00052 -0.00205 0.00108 -0.00111 1.58507 A6 2.07643 -0.00024 0.00085 -0.00160 -0.00061 2.07582 A7 2.08483 0.00055 0.00140 -0.00058 0.00090 2.08573 A8 1.76195 0.00021 0.00381 0.00210 0.00596 1.76791 A9 1.64813 -0.00008 -0.00134 0.00114 -0.00035 1.64778 A10 1.48639 -0.00008 0.00128 0.00041 0.00161 1.48800 A11 2.06713 0.00042 -0.00091 0.00153 0.00080 2.06793 A12 2.01525 -0.00027 -0.00157 0.00051 -0.00099 2.01427 A13 1.77194 -0.00026 -0.00466 -0.00109 -0.00571 1.76624 A14 1.62194 -0.00069 -0.00582 -0.00389 -0.00976 1.61218 A15 2.06832 -0.00031 0.00211 -0.00062 0.00169 2.07001 A16 2.06770 0.00065 0.00185 0.00026 0.00216 2.06987 A17 1.74457 0.00073 0.00260 0.00235 0.00502 1.74959 A18 1.68391 -0.00016 0.00027 0.00184 0.00200 1.68591 A19 2.11559 0.00030 -0.00059 0.00178 0.00123 2.11681 A20 2.01157 -0.00050 -0.00331 -0.00128 -0.00452 2.00705 A21 2.05792 -0.00031 0.00027 -0.00071 -0.00046 2.05746 A22 2.09898 0.00021 -0.00034 0.00149 0.00112 2.10011 A23 2.10252 0.00011 0.00167 -0.00101 0.00064 2.10316 A24 1.84727 0.00049 0.00232 0.00037 0.00268 1.84995 A25 1.87301 -0.00068 -0.00182 0.00625 0.00447 1.87748 A26 2.18030 -0.00087 0.00354 0.00017 0.00415 2.18445 A27 1.98770 -0.00003 -0.00042 -0.00041 0.00001 1.98771 A28 1.89659 -0.00015 0.00074 -0.00057 0.00020 1.89679 A29 1.88159 0.00009 -0.00153 -0.00043 -0.00200 1.87959 A30 1.87532 -0.00055 -0.00293 0.00434 0.00143 1.87674 A31 2.17219 -0.00124 -0.00121 -0.00421 -0.00518 2.16700 A32 1.88908 0.00001 0.00031 -0.00150 -0.00118 1.88790 A33 1.97580 0.00017 -0.00175 -0.00017 -0.00127 1.97453 A34 1.36558 -0.00208 -0.00765 -0.00623 -0.01390 1.35169 A35 1.91217 0.00002 -0.00084 -0.00047 -0.00132 1.91085 A36 1.88244 0.00007 -0.00087 -0.00056 -0.00142 1.88102 A37 1.96097 -0.00029 0.00129 0.00030 0.00158 1.96255 A38 1.85076 -0.00011 -0.00128 -0.00100 -0.00229 1.84847 A39 1.94499 0.00018 0.00050 0.00176 0.00227 1.94727 A40 1.90819 0.00014 0.00102 -0.00017 0.00084 1.90903 A41 1.96214 -0.00031 0.00032 -0.00068 -0.00036 1.96178 A42 1.90789 0.00007 -0.00039 0.00054 0.00016 1.90804 A43 1.88748 0.00012 -0.00029 -0.00019 -0.00048 1.88700 A44 1.94780 0.00011 0.00030 0.00083 0.00114 1.94894 A45 1.90819 0.00010 0.00099 -0.00045 0.00053 1.90873 A46 1.84578 -0.00008 -0.00104 -0.00005 -0.00109 1.84469 A47 1.87568 0.00010 -0.00163 0.00075 -0.00125 1.87443 A48 1.87402 0.00033 -0.00180 0.00090 -0.00120 1.87282 A49 1.87639 -0.00040 -0.00038 -0.00246 -0.00295 1.87344 A50 1.91853 0.00044 -0.00064 0.00261 0.00197 1.92050 A51 1.91659 -0.00017 -0.00116 -0.00005 -0.00117 1.91541 A52 1.91609 0.00038 -0.00055 0.00192 0.00138 1.91747 A53 1.91383 -0.00009 -0.00097 0.00026 -0.00067 1.91315 A54 1.92189 -0.00016 0.00361 -0.00226 0.00134 1.92323 D1 -1.11363 0.00009 -0.00174 0.00011 -0.00157 -1.11520 D2 -1.51848 -0.00034 -0.00364 -0.00091 -0.00471 -1.52319 D3 -3.00130 0.00003 -0.00391 -0.00203 -0.00596 -3.00726 D4 0.64145 0.00003 -0.00563 0.00147 -0.00415 0.63730 D5 1.81095 0.00011 0.00673 -0.00012 0.00670 1.81765 D6 1.40610 -0.00031 0.00483 -0.00114 0.00356 1.40966 D7 -0.07672 0.00006 0.00457 -0.00226 0.00232 -0.07440 D8 -2.71716 0.00005 0.00284 0.00124 0.00412 -2.71304 D9 0.01320 -0.00007 0.00167 0.00056 0.00223 0.01543 D10 2.92343 0.00002 0.00933 -0.00068 0.00864 2.93207 D11 -2.91159 -0.00007 -0.00712 0.00114 -0.00598 -2.91756 D12 -0.00136 0.00001 0.00054 -0.00010 0.00043 -0.00092 D13 0.98894 0.00027 -0.00387 -0.00430 -0.00822 0.98072 D14 3.01194 0.00002 -0.00275 -0.00186 -0.00457 3.00736 D15 3.12071 0.00002 -0.00302 -0.00524 -0.00831 3.11240 D16 -1.13948 -0.00022 -0.00189 -0.00280 -0.00467 -1.14415 D17 -1.12014 -0.00024 -0.00420 -0.00404 -0.00831 -1.12846 D18 0.90286 -0.00049 -0.00308 -0.00159 -0.00467 0.89818 D19 -0.59063 0.00000 0.00297 -0.00325 -0.00029 -0.59091 D20 -2.76380 0.00001 0.00264 -0.00425 -0.00163 -2.76543 D21 1.51776 0.00001 0.00422 -0.00437 -0.00017 1.51759 D22 1.21384 -0.00015 -0.00264 -0.00235 -0.00495 1.20889 D23 -0.95933 -0.00013 -0.00297 -0.00335 -0.00629 -0.96562 D24 -2.96096 -0.00013 -0.00139 -0.00346 -0.00483 -2.96579 D25 1.31213 0.00002 0.00050 -0.00100 -0.00050 1.31162 D26 -0.86104 0.00004 0.00016 -0.00200 -0.00184 -0.86289 D27 -2.86267 0.00004 0.00175 -0.00211 -0.00038 -2.86306 D28 3.03522 -0.00001 0.00065 0.00070 0.00138 3.03660 D29 0.86205 0.00001 0.00032 -0.00030 0.00004 0.86209 D30 -1.13958 0.00001 0.00190 -0.00041 0.00150 -1.13808 D31 1.13435 -0.00012 0.00287 0.00100 0.00385 1.13821 D32 -1.77539 -0.00022 -0.00448 0.00191 -0.00264 -1.77803 D33 1.55660 0.00019 0.00070 -0.00112 -0.00031 1.55629 D34 -1.35314 0.00009 -0.00665 -0.00022 -0.00680 -1.35994 D35 3.02196 0.00047 0.00394 0.00289 0.00691 3.02887 D36 0.11222 0.00037 -0.00341 0.00380 0.00042 0.11264 D37 -0.68048 0.00001 0.00483 -0.00061 0.00422 -0.67626 D38 2.69296 -0.00009 -0.00252 0.00029 -0.00227 2.69069 D39 -0.97357 -0.00022 -0.00661 -0.00531 -0.01188 -0.98545 D40 -3.00609 0.00000 -0.00465 -0.00557 -0.01021 -3.01630 D41 -3.10333 -0.00006 -0.00846 -0.00510 -0.01353 -3.11687 D42 1.14733 0.00016 -0.00650 -0.00536 -0.01186 1.13547 D43 1.13568 0.00035 -0.00573 -0.00475 -0.01045 1.12523 D44 -0.89684 0.00057 -0.00377 -0.00501 -0.00878 -0.90562 D45 2.83300 0.00006 -0.00586 0.00086 -0.00497 2.82802 D46 -1.44316 -0.00002 -0.00829 -0.00088 -0.00913 -1.45229 D47 0.66110 0.00002 -0.00680 -0.00128 -0.00806 0.65304 D48 0.96761 0.00027 -0.00103 0.00096 -0.00009 0.96751 D49 2.97464 0.00019 -0.00346 -0.00078 -0.00425 2.97039 D50 -1.20428 0.00024 -0.00197 -0.00118 -0.00318 -1.20747 D51 0.85438 0.00023 0.00144 0.00474 0.00617 0.86055 D52 2.86141 0.00015 -0.00099 0.00301 0.00201 2.86342 D53 -1.31751 0.00019 0.00049 0.00261 0.00308 -1.31443 D54 -0.85173 -0.00035 -0.00334 -0.00235 -0.00572 -0.85744 D55 1.15530 -0.00043 -0.00577 -0.00408 -0.00988 1.14543 D56 -3.02362 -0.00039 -0.00428 -0.00449 -0.00881 -3.03242 D57 -0.01124 -0.00005 0.00549 0.00496 0.01048 -0.00076 D58 -1.88294 -0.00184 -0.00088 0.00163 0.00055 -1.88239 D59 2.01228 -0.00064 0.00140 0.00905 0.01050 2.02277 D60 1.83531 0.00200 -0.00148 -0.00084 -0.00200 1.83331 D61 -0.03639 0.00020 -0.00785 -0.00418 -0.01193 -0.04832 D62 -2.42436 0.00140 -0.00557 0.00325 -0.00198 -2.42634 D63 -2.01814 0.00056 0.00608 -0.00218 0.00385 -2.01429 D64 2.39335 -0.00123 -0.00029 -0.00552 -0.00608 2.38726 D65 0.00537 -0.00003 0.00199 0.00191 0.00387 0.00924 D66 -1.90250 0.00027 0.00633 0.00530 0.01161 -1.89089 D67 2.60334 -0.00121 0.01627 0.00772 0.02410 2.62744 D68 0.08760 0.00043 0.00846 0.00863 0.01713 0.10472 D69 2.32231 0.00145 0.00318 0.00266 0.00614 2.32844 D70 -0.32626 -0.00040 -0.00117 -0.00128 -0.00221 -0.32847 D71 -1.60470 0.00011 0.00155 -0.00567 -0.00431 -1.60901 D72 1.93126 -0.00055 -0.01483 -0.01072 -0.02554 1.90572 D73 -0.09633 -0.00037 -0.01165 -0.01171 -0.02333 -0.11966 D74 -2.57695 0.00133 -0.00934 -0.00336 -0.01272 -2.58967 D75 -0.04132 0.00003 0.00297 0.00316 0.00613 -0.03519 D76 2.10968 -0.00002 0.00293 0.00399 0.00693 2.11660 D77 -2.13775 0.00001 0.00245 0.00414 0.00660 -2.13116 D78 -2.19496 0.00008 0.00275 0.00224 0.00498 -2.18998 D79 -0.04397 0.00003 0.00271 0.00307 0.00578 -0.03819 D80 1.99179 0.00006 0.00223 0.00322 0.00545 1.99724 D81 2.04802 0.00002 0.00339 0.00253 0.00592 2.05394 D82 -2.08417 -0.00003 0.00335 0.00337 0.00672 -2.07745 D83 -0.04841 0.00000 0.00287 0.00352 0.00639 -0.04202 D84 0.14960 0.00059 0.01684 0.01682 0.03361 0.18321 D85 -1.93542 0.00012 0.01810 0.01449 0.03259 -1.90283 D86 2.23080 0.00016 0.01478 0.01566 0.03041 2.26121 D87 -0.14619 -0.00063 -0.01560 -0.01564 -0.03120 -0.17739 D88 1.94039 -0.00013 -0.01691 -0.01287 -0.02979 1.91059 D89 -2.22915 -0.00015 -0.01342 -0.01429 -0.02769 -2.25684 Item Value Threshold Converged? Maximum Force 0.001240 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.064698 0.001800 NO RMS Displacement 0.010144 0.001200 NO Predicted change in Energy=-5.292486D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.141100 -0.619607 -0.679359 2 6 0 -1.191283 -1.352394 0.045998 3 6 0 -1.082399 1.358655 0.164591 4 6 0 -2.094760 0.770757 -0.613482 5 6 0 0.709020 -0.659472 -1.036805 6 1 0 0.468086 -1.223577 -1.925538 7 6 0 0.717089 0.750377 -0.945296 8 1 0 0.521953 1.413632 -1.776147 9 1 0 -0.968332 2.441678 0.139973 10 1 0 -1.136753 -2.430565 -0.096410 11 6 0 -0.704800 0.703311 1.481781 12 1 0 0.277062 1.068028 1.803148 13 1 0 -1.417731 1.046705 2.243693 14 6 0 -0.740631 -0.852110 1.404034 15 1 0 0.233201 -1.291968 1.647694 16 1 0 -1.438923 -1.238751 2.159678 17 8 0 1.826842 1.131195 -0.188338 18 8 0 1.799612 -1.157916 -0.331645 19 6 0 2.419094 -0.055923 0.325173 20 1 0 2.248915 -0.123313 1.408198 21 1 0 3.495363 -0.056378 0.110030 22 1 0 -2.764201 -1.112689 -1.423009 23 1 0 -2.680018 1.373335 -1.304988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401881 0.000000 3 C 2.397211 2.715824 0.000000 4 C 1.392695 2.399782 1.405666 0.000000 5 C 2.872723 2.294287 2.953874 3.175836 0.000000 6 H 2.953911 2.580127 3.666138 3.502433 1.079866 7 C 3.180696 3.007690 2.200002 2.831433 1.412839 8 H 3.525459 3.729114 2.518617 2.934666 2.208932 9 H 3.379076 3.801778 1.089292 2.151397 3.716914 10 H 2.151304 1.088902 3.798587 3.381361 2.725434 11 C 2.912662 2.554224 1.518896 2.515286 3.193641 12 H 3.854667 3.331974 2.148829 3.399119 3.352041 13 H 3.441525 3.261413 2.128949 2.949231 4.265651 14 C 2.521091 1.515794 2.557441 2.921940 2.845398 15 H 3.391836 2.144350 3.310015 3.845407 2.798748 16 H 2.989402 2.131170 3.294541 3.486927 3.894448 17 O 4.364742 3.915636 2.939384 3.961013 2.275063 18 O 3.992480 3.020909 3.858156 4.354922 1.391076 19 C 4.703424 3.846245 3.779850 4.683946 2.267953 20 H 4.886352 3.898871 3.852328 4.873813 2.938841 21 H 5.719272 4.862963 4.791784 5.697113 3.072892 22 H 1.088301 2.165527 3.384741 2.156584 3.523893 23 H 2.157235 3.386899 2.170775 1.088029 3.961035 6 7 8 9 10 6 H 0.000000 7 C 2.217966 0.000000 8 H 2.641986 1.080878 0.000000 9 H 4.445642 2.622776 2.636161 0.000000 10 H 2.716254 3.778324 4.511172 4.880880 0.000000 11 C 4.086365 2.813306 3.552967 2.211746 3.535314 12 H 4.380758 2.801512 3.604271 2.490798 4.224611 13 H 5.108128 3.849016 4.478407 2.563893 4.200766 14 C 3.561605 3.195664 4.103810 3.535356 2.213541 15 H 3.581597 3.336004 4.373367 4.202026 2.493005 16 H 4.508426 4.271520 5.135260 4.224479 2.569369 17 O 3.226303 1.396266 2.074522 3.104538 4.634379 18 O 2.077925 2.278159 3.214321 4.565197 3.208927 19 C 3.199305 2.271790 3.189715 4.212715 4.296592 20 H 3.936462 2.940877 3.935053 4.305607 4.364631 21 H 3.830183 3.079508 3.815725 5.115247 5.209211 22 H 3.272997 3.977262 4.160026 4.278035 2.478961 23 H 4.127904 3.472433 3.236701 2.481761 4.279250 11 12 13 14 15 11 C 0.000000 12 H 1.095604 0.000000 13 H 1.098499 1.751245 0.000000 14 C 1.557775 2.209507 2.183802 0.000000 15 H 2.210998 2.365517 2.924070 1.095990 0.000000 16 H 2.184053 2.897058 2.287098 1.099137 1.749559 17 O 3.062939 2.524248 4.055757 3.614009 3.432554 18 O 3.608983 3.439524 4.673758 3.091752 2.527726 19 C 3.416561 2.834780 4.429191 3.432450 2.838133 20 H 3.068086 2.337409 3.938437 3.077100 2.342267 21 H 4.483324 3.806363 5.468802 4.500142 3.812190 22 H 3.997098 4.940941 4.463257 3.486389 4.294854 23 H 3.480876 4.300935 3.780634 4.006573 4.930417 16 17 18 19 20 16 H 0.000000 17 O 4.668516 0.000000 18 O 4.086727 2.293754 0.000000 19 C 4.432695 1.422570 1.424625 0.000000 20 H 3.925439 2.073852 2.073483 1.098383 0.000000 21 H 5.472316 2.069617 2.069790 1.097562 1.800931 22 H 3.822028 5.257100 4.692709 5.571305 5.841740 23 H 4.513006 4.649443 5.236575 5.540861 5.822002 21 22 23 21 H 0.000000 22 H 6.530555 0.000000 23 H 6.494742 2.490247 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 -2.125079 -0.649209 -0.740679 2 6 0 -1.197617 -1.359077 0.034674 3 6 0 -1.111582 1.354636 0.098398 4 6 0 -2.090636 0.742558 -0.703294 5 6 0 0.736460 -0.675104 -0.992594 6 1 0 0.532201 -1.259915 -1.877119 7 6 0 0.731585 0.736402 -0.931424 8 1 0 0.562626 1.380221 -1.783039 9 1 0 -1.004046 2.437718 0.054508 10 1 0 -1.130566 -2.439605 -0.082245 11 6 0 -0.778223 0.730521 1.442420 12 1 0 0.188660 1.109468 1.791539 13 1 0 -1.521000 1.084729 2.170100 14 6 0 -0.800606 -0.826436 1.397137 15 1 0 0.166575 -1.253580 1.685761 16 1 0 -1.523565 -1.202096 2.134911 17 8 0 1.810145 1.141739 -0.142775 18 8 0 1.803751 -1.150055 -0.237344 19 6 0 2.391167 -0.029589 0.417678 20 1 0 2.181746 -0.075068 1.494953 21 1 0 3.474596 -0.026488 0.242143 22 1 0 -2.717055 -1.162807 -1.495783 23 1 0 -2.654154 1.325740 -1.428659 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9152321 1.0228995 0.9583677 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 651.7893791118 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\Exo Frozen TS B3LYP opt to minimum ex2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.007904 0.000236 0.001617 Ang= -0.92 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) = -500.490004133 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0095 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 -0.000149766 -0.000003414 0.000344208 2 6 0.009431651 0.003855764 -0.005838646 3 6 0.009172728 -0.003229689 -0.005599645 4 6 -0.000060215 0.000008582 -0.000022018 5 6 -0.009072816 -0.003484514 0.005812876 6 1 -0.000140285 -0.000127290 0.000400537 7 6 -0.009340128 0.002875878 0.005893671 8 1 -0.000230011 -0.000045020 0.000170169 9 1 -0.000064441 -0.000011979 -0.000057748 10 1 0.000052632 0.000034408 -0.000206674 11 6 -0.000116020 0.000018760 0.000219126 12 1 -0.000123438 0.000070481 -0.000032097 13 1 0.000072970 -0.000014819 -0.000028079 14 6 -0.000049777 -0.000135545 0.000356753 15 1 -0.000069824 0.000021307 -0.000016667 16 1 0.000023621 0.000076822 -0.000061342 17 8 0.000649420 -0.000510502 -0.000256308 18 8 0.000313822 0.000569194 -0.000487954 19 6 -0.000841195 0.000123851 -0.000642360 20 1 0.000129862 -0.000053335 0.000109941 21 1 0.000094845 -0.000013581 0.000223811 22 1 0.000144106 -0.000055782 -0.000141054 23 1 0.000172259 0.000030423 -0.000140500 ------------------------------------------------------------------- Cartesian Forces: Max 0.009431651 RMS 0.002760467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007875255 RMS 0.000977109 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -7.25D-05 DEPred=-5.29D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 1.6112D+00 3.5578D-01 Trust test= 1.37D+00 RLast= 1.19D-01 DXMaxT set to 9.58D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00401 0.00670 0.01312 0.01561 0.01897 Eigenvalues --- 0.02173 0.02305 0.02522 0.02891 0.03325 Eigenvalues --- 0.03703 0.04278 0.04509 0.04643 0.04864 Eigenvalues --- 0.05556 0.06382 0.06752 0.07061 0.07469 Eigenvalues --- 0.07865 0.07961 0.08142 0.08556 0.09456 Eigenvalues --- 0.09888 0.10220 0.10683 0.11567 0.11649 Eigenvalues --- 0.11972 0.12372 0.12793 0.14950 0.15702 Eigenvalues --- 0.15926 0.19423 0.21460 0.26209 0.28968 Eigenvalues --- 0.29809 0.31301 0.31758 0.32271 0.32476 Eigenvalues --- 0.32516 0.32655 0.32709 0.33384 0.33909 Eigenvalues --- 0.34793 0.34840 0.35290 0.35384 0.36456 Eigenvalues --- 0.36558 0.41190 0.43028 0.45598 0.45788 Eigenvalues --- 0.486461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.28351457D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.82646 -0.99446 -0.13390 0.53949 -0.23758 Iteration 1 RMS(Cart)= 0.00472648 RMS(Int)= 0.00010992 Iteration 2 RMS(Cart)= 0.00002676 RMS(Int)= 0.00010800 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010800 Iteration 1 RMS(Cart)= 0.00001526 RMS(Int)= 0.00000641 Iteration 2 RMS(Cart)= 0.00000506 RMS(Int)= 0.00000709 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000760 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64917 -0.00035 -0.00047 -0.00034 -0.00081 2.64836 R2 2.63181 -0.00054 0.00060 -0.00051 0.00006 2.63188 R3 2.05659 0.00004 0.00026 -0.00009 0.00016 2.05676 R4 4.33557 -0.00788 0.00000 0.00000 0.00000 4.33558 R5 4.87573 -0.00358 -0.02067 0.00052 -0.02003 4.85570 R6 2.05773 0.00000 0.00002 -0.00001 0.00001 2.05773 R7 2.86444 0.00002 0.00109 0.00007 0.00117 2.86561 R8 2.65632 -0.00030 -0.00039 -0.00024 -0.00065 2.65567 R9 4.15740 -0.00676 0.00000 0.00000 -0.00001 4.15739 R10 4.75950 -0.00273 -0.00286 -0.00037 -0.00320 4.75629 R11 2.05846 0.00044 0.00005 -0.00012 -0.00008 2.05839 R12 2.87030 -0.00017 0.00064 -0.00025 0.00041 2.87070 R13 2.05608 0.00001 0.00009 -0.00010 -0.00001 2.05607 R14 2.04065 0.00112 -0.00218 0.00041 -0.00170 2.03895 R15 2.66988 0.00043 -0.00227 0.00056 -0.00162 2.66826 R16 2.62875 -0.00045 -0.00102 -0.00028 -0.00127 2.62748 R17 2.04256 0.00107 -0.00058 0.00023 -0.00037 2.04219 R18 2.63856 -0.00009 0.00033 0.00035 0.00071 2.63927 R19 4.98162 -0.00142 0.00239 0.00046 0.00296 4.98458 R20 2.07039 -0.00010 -0.00023 0.00000 -0.00023 2.07016 R21 2.07586 -0.00007 -0.00028 0.00014 -0.00013 2.07573 R22 2.94377 -0.00054 -0.00031 -0.00037 -0.00064 2.94313 R23 2.07112 -0.00007 -0.00027 0.00015 -0.00013 2.07099 R24 2.07707 -0.00008 -0.00020 0.00002 -0.00019 2.07688 R25 2.68827 -0.00033 -0.00169 -0.00001 -0.00178 2.68649 R26 2.69215 -0.00025 -0.00173 0.00016 -0.00165 2.69050 R27 2.07564 0.00009 0.00074 -0.00021 0.00053 2.07618 R28 2.07409 0.00005 0.00031 -0.00038 -0.00006 2.07403 A1 2.06556 -0.00018 0.00045 -0.00026 0.00021 2.06577 A2 2.09977 -0.00001 -0.00221 0.00086 -0.00126 2.09851 A3 2.09866 0.00017 0.00119 -0.00084 0.00044 2.09910 A4 1.73059 0.00003 -0.00036 -0.00065 -0.00108 1.72951 A5 1.58507 -0.00037 0.00030 -0.00084 -0.00033 1.58474 A6 2.07582 -0.00022 -0.00133 0.00015 -0.00129 2.07453 A7 2.08573 0.00038 0.00016 0.00034 0.00042 2.08615 A8 1.76791 0.00003 0.00078 -0.00085 -0.00012 1.76780 A9 1.64778 -0.00003 0.00021 0.00128 0.00165 1.64943 A10 1.48800 -0.00023 -0.00212 -0.00075 -0.00280 1.48519 A11 2.06793 0.00052 0.00183 0.00132 0.00291 2.07084 A12 2.01427 -0.00016 0.00114 -0.00036 0.00072 2.01499 A13 1.76624 -0.00015 -0.00182 -0.00167 -0.00353 1.76270 A14 1.61218 -0.00050 -0.00474 -0.00182 -0.00655 1.60563 A15 2.07001 -0.00034 -0.00027 0.00010 -0.00030 2.06971 A16 2.06987 0.00049 0.00115 0.00024 0.00133 2.07120 A17 1.74959 0.00072 0.00064 0.00041 0.00099 1.75058 A18 1.68591 -0.00018 0.00099 0.00151 0.00260 1.68851 A19 2.11681 0.00028 0.00191 0.00164 0.00357 2.12039 A20 2.00705 -0.00035 -0.00046 -0.00044 -0.00097 2.00607 A21 2.05746 -0.00026 -0.00079 0.00009 -0.00071 2.05675 A22 2.10011 0.00019 0.00154 -0.00087 0.00076 2.10087 A23 2.10316 0.00007 -0.00149 0.00075 -0.00066 2.10250 A24 1.84995 0.00032 0.00057 -0.00103 -0.00051 1.84945 A25 1.87748 -0.00049 0.00569 0.00285 0.00849 1.88598 A26 2.18445 -0.00098 0.00373 0.00042 0.00374 2.18820 A27 1.98771 -0.00005 0.00097 -0.00193 -0.00171 1.98600 A28 1.89679 -0.00010 0.00030 0.00028 0.00052 1.89730 A29 1.87959 0.00016 -0.00017 0.00062 0.00046 1.88005 A30 1.87674 -0.00042 0.00375 0.00213 0.00588 1.88262 A31 2.16700 -0.00105 -0.00083 -0.00005 -0.00099 2.16602 A32 1.88790 -0.00005 -0.00077 -0.00040 -0.00114 1.88676 A33 1.97453 0.00004 0.00089 -0.00127 -0.00087 1.97366 A34 1.35169 -0.00181 -0.00053 0.00008 -0.00050 1.35118 A35 1.91085 0.00004 -0.00130 0.00042 -0.00087 1.90997 A36 1.88102 0.00007 -0.00067 0.00063 -0.00004 1.88097 A37 1.96255 -0.00025 0.00034 -0.00018 0.00015 1.96270 A38 1.84847 -0.00006 -0.00098 -0.00003 -0.00101 1.84745 A39 1.94727 0.00010 0.00211 -0.00061 0.00150 1.94877 A40 1.90903 0.00011 0.00033 -0.00018 0.00016 1.90919 A41 1.96178 -0.00023 -0.00064 -0.00013 -0.00079 1.96100 A42 1.90804 0.00005 -0.00015 0.00070 0.00055 1.90859 A43 1.88700 0.00009 -0.00030 0.00028 0.00000 1.88699 A44 1.94894 0.00006 0.00117 -0.00079 0.00037 1.94931 A45 1.90873 0.00006 -0.00004 -0.00044 -0.00047 1.90825 A46 1.84469 -0.00003 -0.00004 0.00044 0.00040 1.84508 A47 1.87443 -0.00018 -0.00106 -0.00064 -0.00145 1.87298 A48 1.87282 -0.00001 -0.00089 -0.00083 -0.00145 1.87137 A49 1.87344 0.00023 -0.00055 0.00010 -0.00037 1.87307 A50 1.92050 0.00022 0.00167 -0.00013 0.00155 1.92205 A51 1.91541 -0.00020 0.00066 -0.00034 0.00029 1.91570 A52 1.91747 0.00013 0.00081 -0.00048 0.00034 1.91780 A53 1.91315 -0.00018 0.00077 -0.00032 0.00043 1.91358 A54 1.92323 -0.00019 -0.00332 0.00114 -0.00218 1.92105 D1 -1.11520 0.00008 0.00001 -0.00076 -0.00081 -1.11601 D2 -1.52319 -0.00036 -0.00236 -0.00071 -0.00288 -1.52607 D3 -3.00726 0.00010 -0.00019 0.00062 0.00046 -3.00680 D4 0.63730 0.00017 0.00016 0.00045 0.00060 0.63789 D5 1.81765 -0.00001 -0.00174 -0.00213 -0.00398 1.81368 D6 1.40966 -0.00045 -0.00411 -0.00208 -0.00604 1.40362 D7 -0.07440 0.00001 -0.00193 -0.00076 -0.00270 -0.07711 D8 -2.71304 0.00008 -0.00158 -0.00093 -0.00257 -2.71561 D9 0.01543 -0.00010 0.00054 -0.00104 -0.00048 0.01495 D10 2.93207 -0.00013 -0.00254 -0.00107 -0.00358 2.92849 D11 -2.91756 0.00001 0.00279 0.00013 0.00290 -2.91466 D12 -0.00092 -0.00002 -0.00029 0.00010 -0.00020 -0.00112 D13 0.98072 0.00023 -0.00432 0.00081 -0.00347 0.97725 D14 3.00736 0.00004 -0.00102 0.00197 0.00093 3.00829 D15 3.11240 0.00001 -0.00577 0.00048 -0.00525 3.10715 D16 -1.14415 -0.00017 -0.00247 0.00165 -0.00084 -1.14499 D17 -1.12846 -0.00016 -0.00444 0.00028 -0.00408 -1.13254 D18 0.89818 -0.00034 -0.00114 0.00145 0.00032 0.89850 D19 -0.59091 -0.00013 -0.00204 0.00062 -0.00141 -0.59233 D20 -2.76543 -0.00009 -0.00298 0.00122 -0.00175 -2.76717 D21 1.51759 -0.00013 -0.00269 0.00018 -0.00250 1.51509 D22 1.20889 -0.00003 -0.00223 0.00070 -0.00159 1.20730 D23 -0.96562 0.00001 -0.00318 0.00130 -0.00193 -0.96755 D24 -2.96579 -0.00003 -0.00289 0.00025 -0.00268 -2.96847 D25 1.31162 0.00006 -0.00005 0.00076 0.00074 1.31236 D26 -0.86289 0.00010 -0.00099 0.00136 0.00040 -0.86248 D27 -2.86306 0.00006 -0.00070 0.00032 -0.00035 -2.86340 D28 3.03660 -0.00005 -0.00104 0.00033 -0.00073 3.03587 D29 0.86209 0.00000 -0.00198 0.00092 -0.00106 0.86103 D30 -1.13808 -0.00004 -0.00169 -0.00012 -0.00182 -1.13989 D31 1.13821 -0.00023 0.00120 0.00139 0.00257 1.14077 D32 -1.77803 -0.00022 0.00380 0.00164 0.00548 -1.77254 D33 1.55629 0.00013 0.00023 0.00135 0.00150 1.55779 D34 -1.35994 0.00014 0.00284 0.00160 0.00442 -1.35552 D35 3.02887 0.00040 0.00065 0.00085 0.00139 3.03026 D36 0.11264 0.00042 0.00325 0.00110 0.00430 0.11694 D37 -0.67626 -0.00009 0.00066 0.00053 0.00119 -0.67507 D38 2.69069 -0.00008 0.00327 0.00078 0.00410 2.69479 D39 -0.98545 -0.00011 -0.00569 -0.00067 -0.00637 -0.99182 D40 -3.01630 0.00008 -0.00668 -0.00162 -0.00830 -3.02460 D41 -3.11687 0.00006 -0.00480 -0.00036 -0.00520 -3.12206 D42 1.13547 0.00025 -0.00579 -0.00131 -0.00713 1.12834 D43 1.12523 0.00031 -0.00469 -0.00039 -0.00509 1.12014 D44 -0.90562 0.00050 -0.00568 -0.00133 -0.00702 -0.91264 D45 2.82802 0.00011 -0.00043 -0.00007 -0.00055 2.82747 D46 -1.45229 0.00010 -0.00262 0.00045 -0.00222 -1.45451 D47 0.65304 0.00013 -0.00245 0.00053 -0.00195 0.65109 D48 0.96751 0.00026 0.00073 0.00091 0.00165 0.96916 D49 2.97039 0.00024 -0.00146 0.00142 -0.00002 2.97037 D50 -1.20747 0.00028 -0.00129 0.00151 0.00025 -1.20722 D51 0.86055 0.00016 0.00371 0.00095 0.00471 0.86525 D52 2.86342 0.00015 0.00152 0.00147 0.00304 2.86646 D53 -1.31443 0.00018 0.00169 0.00156 0.00330 -1.31113 D54 -0.85744 -0.00038 -0.00035 -0.00022 -0.00056 -0.85801 D55 1.14543 -0.00039 -0.00254 0.00029 -0.00223 1.14319 D56 -3.03242 -0.00036 -0.00236 0.00038 -0.00197 -3.03439 D57 -0.00076 -0.00006 0.00516 0.00001 0.00513 0.00437 D58 -1.88239 -0.00174 0.00749 -0.00011 0.00754 -1.87484 D59 2.02277 -0.00050 0.00910 0.00263 0.01167 2.03445 D60 1.83331 0.00195 -0.00674 -0.00037 -0.00743 1.82588 D61 -0.04832 0.00027 -0.00441 -0.00049 -0.00502 -0.05333 D62 -2.42634 0.00151 -0.00280 0.00225 -0.00089 -2.42723 D63 -2.01429 0.00039 -0.00186 -0.00290 -0.00471 -2.01900 D64 2.38726 -0.00129 0.00047 -0.00301 -0.00230 2.38497 D65 0.00924 -0.00005 0.00209 -0.00028 0.00183 0.01107 D66 -1.89089 0.00024 0.00098 0.00407 0.00507 -1.88582 D67 2.62744 -0.00146 0.01078 0.00318 0.01382 2.64126 D68 0.10472 0.00032 0.00471 0.00448 0.00914 0.11386 D69 2.32844 0.00139 0.00030 0.00056 0.00057 2.32901 D70 -0.32847 -0.00035 -0.00158 -0.00001 -0.00168 -0.33014 D71 -1.60901 0.00004 -0.00199 -0.00193 -0.00384 -1.61286 D72 1.90572 -0.00029 -0.00665 -0.00242 -0.00907 1.89665 D73 -0.11966 -0.00024 -0.00805 -0.00405 -0.01209 -0.13175 D74 -2.58967 0.00137 -0.00622 -0.00218 -0.00842 -2.59810 D75 -0.03519 0.00002 0.00321 -0.00106 0.00217 -0.03302 D76 2.11660 -0.00004 0.00341 -0.00083 0.00259 2.11919 D77 -2.13116 0.00000 0.00403 -0.00103 0.00300 -2.12815 D78 -2.18998 0.00008 0.00307 -0.00102 0.00207 -2.18791 D79 -0.03819 0.00002 0.00327 -0.00079 0.00249 -0.03570 D80 1.99724 0.00006 0.00388 -0.00099 0.00290 2.00014 D81 2.05394 0.00003 0.00281 -0.00051 0.00232 2.05626 D82 -2.07745 -0.00003 0.00302 -0.00028 0.00274 -2.07471 D83 -0.04202 0.00001 0.00363 -0.00048 0.00315 -0.03887 D84 0.18321 0.00046 0.01084 0.00684 0.01774 0.20095 D85 -1.90283 0.00004 0.00924 0.00743 0.01667 -1.88616 D86 2.26121 0.00026 0.01187 0.00633 0.01820 2.27941 D87 -0.17739 -0.00051 -0.00954 -0.00699 -0.01659 -0.19398 D88 1.91059 -0.00003 -0.00739 -0.00736 -0.01475 1.89584 D89 -2.25684 -0.00030 -0.01049 -0.00646 -0.01697 -2.27381 Item Value Threshold Converged? Maximum Force 0.000565 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.024081 0.001800 NO RMS Displacement 0.004738 0.001200 NO Predicted change in Energy=-1.107130D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139165 -0.618261 -0.680207 2 6 0 -1.191701 -1.352174 0.046256 3 6 0 -1.081107 1.357717 0.167670 4 6 0 -2.092033 0.772063 -0.613334 5 6 0 0.709812 -0.659957 -1.034874 6 1 0 0.461544 -1.229570 -1.916958 7 6 0 0.715579 0.749251 -0.946637 8 1 0 0.514291 1.409272 -1.778338 9 1 0 -0.966723 2.440714 0.145287 10 1 0 -1.138533 -2.430152 -0.098141 11 6 0 -0.705057 0.700971 1.484853 12 1 0 0.276589 1.065484 1.806698 13 1 0 -1.417524 1.045374 2.246642 14 6 0 -0.743363 -0.854022 1.406532 15 1 0 0.228756 -1.296002 1.652874 16 1 0 -1.444932 -1.239131 2.159776 17 8 0 1.832547 1.132831 -0.201081 18 8 0 1.806340 -1.154920 -0.337838 19 6 0 2.420180 -0.051880 0.320625 20 1 0 2.242725 -0.116922 1.402911 21 1 0 3.498280 -0.052959 0.115030 22 1 0 -2.758573 -1.110901 -1.427354 23 1 0 -2.672626 1.376181 -1.307417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401450 0.000000 3 C 2.396429 2.714863 0.000000 4 C 1.392729 2.399591 1.405322 0.000000 5 C 2.871271 2.294288 2.953729 3.174699 0.000000 6 H 2.943966 2.569525 3.663263 3.496673 1.078965 7 C 3.176576 3.006583 2.199998 2.827418 1.411980 8 H 3.515339 3.723592 2.516922 2.925097 2.207414 9 H 3.378371 3.800845 1.089251 2.150867 3.717219 10 H 2.150119 1.088905 3.797618 3.380645 2.725332 11 C 2.912820 2.553779 1.519112 2.516176 3.194215 12 H 3.854291 3.331681 2.148290 3.398973 3.352516 13 H 3.443094 3.262044 2.129052 2.951123 4.266388 14 C 2.521571 1.516414 2.557468 2.922827 2.847778 15 H 3.392587 2.145244 3.311163 3.846901 2.803562 16 H 2.988803 2.131636 3.293095 3.486227 3.896685 17 O 4.366964 3.922053 2.945493 3.962629 2.273727 18 O 3.996527 3.028975 3.860859 4.357347 1.390403 19 C 4.702135 3.848601 3.777482 4.680943 2.265501 20 H 4.877671 3.893795 3.840344 4.862680 2.930444 21 H 5.721254 4.867094 4.792031 5.697611 3.076732 22 H 1.088389 2.164446 3.384090 2.156955 3.519529 23 H 2.157724 3.386664 2.170059 1.088025 3.957402 6 7 8 9 10 6 H 0.000000 7 C 2.218510 0.000000 8 H 2.643006 1.080681 0.000000 9 H 4.445648 2.623640 2.637728 0.000000 10 H 2.703653 3.777073 4.505115 4.879971 0.000000 11 C 4.081699 2.816502 3.554844 2.211246 3.535209 12 H 4.378024 2.805988 3.609318 2.489451 4.224979 13 H 5.103120 3.851604 4.479375 2.562399 4.201800 14 C 3.555056 3.199437 4.104581 3.534956 2.214585 15 H 3.578031 3.343279 4.378728 4.202979 2.494359 16 H 4.500500 4.274491 5.134329 4.222334 2.571110 17 O 3.225650 1.396640 2.074116 3.109090 4.640341 18 O 2.075492 2.277337 3.212400 4.566386 3.218066 19 C 3.198435 2.270116 3.189518 4.208905 4.300696 20 H 3.928373 2.933054 3.929007 4.292281 4.363152 21 H 3.838639 3.084493 3.824546 5.114252 5.215028 22 H 3.259286 3.970011 4.145611 4.277604 2.476239 23 H 4.121226 3.464555 3.221692 2.480663 4.278312 11 12 13 14 15 11 C 0.000000 12 H 1.095483 0.000000 13 H 1.098429 1.750421 0.000000 14 C 1.557436 2.210189 2.183572 0.000000 15 H 2.210914 2.366974 2.923156 1.095922 0.000000 16 H 2.183330 2.898197 2.286320 1.099038 1.749690 17 O 3.077062 2.541008 4.069639 3.628680 3.450874 18 O 3.615751 3.445195 4.681254 3.103925 2.543937 19 C 3.418965 2.837587 4.431872 3.439569 2.850451 20 H 3.060242 2.329554 3.931951 3.075719 2.347080 21 H 4.484737 3.806830 5.469483 4.505687 3.820983 22 H 3.997594 4.940440 4.466115 3.486828 4.294904 23 H 3.481954 4.300246 3.783656 4.007665 4.931724 16 17 18 19 20 16 H 0.000000 17 O 4.684199 0.000000 18 O 4.100724 2.291985 0.000000 19 C 4.441974 1.421630 1.423753 0.000000 20 H 3.928232 2.074348 2.073180 1.098664 0.000000 21 H 5.479355 2.068983 2.069315 1.097529 1.799763 22 H 3.822251 5.255136 4.693337 5.567445 5.831927 23 H 4.513149 4.645404 5.235236 5.534126 5.808262 21 22 23 21 H 0.000000 22 H 6.530420 0.000000 23 H 6.491985 2.491455 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 -2.122811 -0.642263 -0.749903 2 6 0 -1.201070 -1.357933 0.026159 3 6 0 -1.110382 1.354253 0.105540 4 6 0 -2.086067 0.749257 -0.704982 5 6 0 0.738242 -0.672264 -0.990054 6 1 0 0.528542 -1.258196 -1.871460 7 6 0 0.732697 0.738240 -0.925759 8 1 0 0.561134 1.382884 -1.775978 9 1 0 -1.001180 2.437408 0.069223 10 1 0 -1.136225 -2.437842 -0.097559 11 6 0 -0.783603 0.722153 1.447690 12 1 0 0.182381 1.098121 1.802099 13 1 0 -1.527810 1.074926 2.174500 14 6 0 -0.810161 -0.834147 1.394497 15 1 0 0.153773 -1.265874 1.686881 16 1 0 -1.539108 -1.210845 2.125675 17 8 0 1.816869 1.141255 -0.142974 18 8 0 1.808782 -1.148596 -0.241539 19 6 0 2.389739 -0.030825 0.421898 20 1 0 2.169573 -0.078710 1.497211 21 1 0 3.475177 -0.028685 0.259454 22 1 0 -2.709162 -1.151260 -1.512597 23 1 0 -2.641813 1.337975 -1.431863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9142604 1.0212371 0.9575420 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 651.6624806624 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\Exo Frozen TS B3LYP opt to minimum ex2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002271 0.001111 0.000471 Ang= -0.29 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) = -500.490038839 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0095 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 -0.000178468 -0.000095548 0.000052756 2 6 0.009430069 0.003645565 -0.005212688 3 6 0.009141100 -0.003008937 -0.005407827 4 6 -0.000065987 0.000038371 0.000037696 5 6 -0.009292374 -0.004055574 0.005677729 6 1 -0.000085762 -0.000126542 -0.000206302 7 6 -0.008984981 0.003416637 0.005694854 8 1 -0.000234007 0.000092366 0.000163358 9 1 0.000021637 0.000018500 -0.000138770 10 1 0.000132860 0.000017123 -0.000097411 11 6 -0.000161319 0.000226959 0.000013603 12 1 0.000049380 -0.000023585 0.000000015 13 1 -0.000012591 -0.000025353 -0.000013607 14 6 -0.000136158 -0.000224447 0.000039822 15 1 0.000007629 0.000017990 -0.000018672 16 1 0.000012003 0.000008886 -0.000015542 17 8 0.000229593 -0.000170921 -0.000224261 18 8 0.000166938 0.000160910 -0.000330736 19 6 -0.000110286 0.000079300 0.000006554 20 1 -0.000041913 0.000006654 0.000074425 21 1 -0.000013738 -0.000011538 0.000069559 22 1 0.000069695 0.000036414 -0.000081186 23 1 0.000056681 -0.000023231 -0.000083370 ------------------------------------------------------------------- Cartesian Forces: Max 0.009430069 RMS 0.002723678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007981943 RMS 0.000982078 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -3.47D-05 DEPred=-1.11D-05 R= 3.13D+00 TightC=F SS= 1.41D+00 RLast= 6.33D-02 DXNew= 1.6112D+00 1.9002D-01 Trust test= 3.13D+00 RLast= 6.33D-02 DXMaxT set to 9.58D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00305 0.00669 0.00998 0.01603 0.01890 Eigenvalues --- 0.02174 0.02422 0.02708 0.02888 0.03321 Eigenvalues --- 0.03695 0.04281 0.04522 0.04635 0.04869 Eigenvalues --- 0.05195 0.06014 0.06754 0.07076 0.07186 Eigenvalues --- 0.07696 0.07878 0.08043 0.08515 0.08823 Eigenvalues --- 0.09825 0.10148 0.10595 0.11510 0.11631 Eigenvalues --- 0.11925 0.12406 0.12673 0.14868 0.15717 Eigenvalues --- 0.15809 0.19431 0.20517 0.26201 0.29003 Eigenvalues --- 0.29678 0.31493 0.31811 0.32175 0.32478 Eigenvalues --- 0.32522 0.32666 0.32740 0.33276 0.33913 Eigenvalues --- 0.34794 0.34860 0.35289 0.35382 0.36402 Eigenvalues --- 0.36499 0.41105 0.42422 0.45675 0.48371 Eigenvalues --- 0.491011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.78184934D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57514 -0.51165 -0.07792 0.03383 -0.01940 Iteration 1 RMS(Cart)= 0.00486012 RMS(Int)= 0.00003820 Iteration 2 RMS(Cart)= 0.00003827 RMS(Int)= 0.00002536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002536 Iteration 1 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64836 -0.00009 -0.00037 0.00027 -0.00009 2.64826 R2 2.63188 -0.00033 -0.00012 0.00023 0.00012 2.63199 R3 2.05676 0.00000 0.00008 -0.00002 0.00007 2.05682 R4 4.33558 -0.00798 0.00000 0.00000 0.00000 4.33558 R5 4.85570 -0.00327 -0.01110 0.00109 -0.01000 4.84569 R6 2.05773 0.00000 0.00000 0.00002 0.00002 2.05775 R7 2.86561 -0.00024 0.00071 -0.00030 0.00040 2.86601 R8 2.65567 -0.00014 -0.00028 0.00032 0.00004 2.65572 R9 4.15739 -0.00682 0.00000 0.00000 0.00000 4.15739 R10 4.75629 -0.00265 0.00087 -0.00177 -0.00090 4.75539 R11 2.05839 0.00047 -0.00006 0.00008 0.00002 2.05841 R12 2.87070 -0.00025 0.00029 -0.00022 0.00006 2.87077 R13 2.05607 0.00001 -0.00002 0.00003 0.00002 2.05608 R14 2.03895 0.00144 -0.00099 0.00074 -0.00025 2.03870 R15 2.66826 0.00104 -0.00077 0.00134 0.00058 2.66883 R16 2.62748 -0.00017 -0.00064 0.00000 -0.00064 2.62685 R17 2.04219 0.00115 -0.00007 0.00022 0.00016 2.04235 R18 2.63927 -0.00013 0.00056 0.00005 0.00060 2.63987 R19 4.98458 -0.00143 0.00613 -0.00208 0.00406 4.98864 R20 2.07016 0.00004 -0.00011 0.00017 0.00006 2.07022 R21 2.07573 -0.00001 -0.00005 -0.00003 -0.00008 2.07565 R22 2.94313 -0.00038 -0.00053 0.00072 0.00018 2.94331 R23 2.07099 0.00000 -0.00006 -0.00004 -0.00010 2.07089 R24 2.07688 -0.00002 -0.00007 -0.00007 -0.00014 2.07674 R25 2.68649 0.00015 -0.00089 -0.00014 -0.00105 2.68544 R26 2.69050 0.00027 -0.00081 0.00026 -0.00056 2.68995 R27 2.07618 0.00008 0.00032 0.00023 0.00054 2.07672 R28 2.07403 -0.00003 -0.00017 -0.00033 -0.00049 2.07353 A1 2.06577 -0.00019 0.00018 -0.00015 0.00004 2.06581 A2 2.09851 0.00010 -0.00066 0.00023 -0.00044 2.09807 A3 2.09910 0.00008 0.00027 -0.00034 -0.00007 2.09903 A4 1.72951 0.00009 -0.00073 -0.00021 -0.00096 1.72855 A5 1.58474 -0.00037 -0.00015 -0.00060 -0.00074 1.58400 A6 2.07453 -0.00012 -0.00078 0.00040 -0.00038 2.07415 A7 2.08615 0.00031 0.00017 -0.00008 0.00009 2.08624 A8 1.76780 0.00002 0.00047 -0.00116 -0.00069 1.76711 A9 1.64943 -0.00010 0.00102 0.00089 0.00193 1.65136 A10 1.48519 -0.00021 -0.00115 -0.00082 -0.00197 1.48322 A11 2.07084 0.00052 0.00168 0.00104 0.00271 2.07355 A12 2.01499 -0.00019 0.00029 -0.00010 0.00018 2.01517 A13 1.76270 -0.00006 -0.00222 -0.00084 -0.00308 1.75962 A14 1.60563 -0.00035 -0.00415 -0.00107 -0.00522 1.60041 A15 2.06971 -0.00027 -0.00009 -0.00001 -0.00009 2.06961 A16 2.07120 0.00036 0.00074 -0.00030 0.00045 2.07165 A17 1.75058 0.00070 0.00111 -0.00016 0.00095 1.75154 A18 1.68851 -0.00028 0.00169 0.00073 0.00243 1.69094 A19 2.12039 0.00019 0.00208 0.00106 0.00312 2.12351 A20 2.00607 -0.00027 -0.00090 0.00048 -0.00044 2.00563 A21 2.05675 -0.00021 -0.00041 0.00023 -0.00019 2.05656 A22 2.10087 0.00008 0.00050 -0.00047 0.00002 2.10089 A23 2.10250 0.00013 -0.00030 0.00002 -0.00029 2.10221 A24 1.84945 0.00035 -0.00016 -0.00081 -0.00098 1.84846 A25 1.88598 -0.00070 0.00516 0.00169 0.00688 1.89286 A26 2.18820 -0.00111 0.00192 -0.00057 0.00135 2.18954 A27 1.98600 0.00014 -0.00108 0.00033 -0.00073 1.98527 A28 1.89730 -0.00013 0.00022 -0.00051 -0.00034 1.89696 A29 1.88005 0.00011 0.00011 0.00068 0.00078 1.88084 A30 1.88262 -0.00060 0.00351 0.00103 0.00455 1.88717 A31 2.16602 -0.00099 -0.00130 -0.00012 -0.00142 2.16460 A32 1.88676 0.00001 -0.00079 -0.00034 -0.00119 1.88557 A33 1.97366 0.00003 -0.00065 0.00008 -0.00062 1.97305 A34 1.35118 -0.00184 -0.00189 0.00082 -0.00106 1.35012 A35 1.90997 0.00007 -0.00048 0.00003 -0.00045 1.90953 A36 1.88097 0.00005 -0.00010 0.00005 -0.00005 1.88092 A37 1.96270 -0.00016 0.00018 0.00002 0.00019 1.96290 A38 1.84745 -0.00001 -0.00070 0.00038 -0.00032 1.84714 A39 1.94877 0.00000 0.00094 -0.00055 0.00038 1.94915 A40 1.90919 0.00007 0.00008 0.00011 0.00019 1.90938 A41 1.96100 -0.00014 -0.00046 0.00005 -0.00041 1.96059 A42 1.90859 0.00005 0.00039 -0.00030 0.00009 1.90868 A43 1.88699 0.00004 -0.00002 0.00007 0.00005 1.88704 A44 1.94931 0.00002 0.00024 -0.00021 0.00003 1.94934 A45 1.90825 0.00007 -0.00028 0.00034 0.00005 1.90831 A46 1.84508 -0.00002 0.00017 0.00006 0.00024 1.84532 A47 1.87298 -0.00011 -0.00078 -0.00052 -0.00148 1.87150 A48 1.87137 -0.00004 -0.00077 -0.00046 -0.00139 1.86999 A49 1.87307 0.00018 -0.00053 -0.00055 -0.00123 1.87184 A50 1.92205 0.00013 0.00105 -0.00009 0.00099 1.92305 A51 1.91570 -0.00021 0.00004 0.00009 0.00017 1.91587 A52 1.91780 0.00013 0.00034 0.00027 0.00064 1.91845 A53 1.91358 -0.00020 0.00016 -0.00005 0.00015 1.91373 A54 1.92105 -0.00002 -0.00103 0.00031 -0.00072 1.92033 D1 -1.11601 0.00011 -0.00052 -0.00065 -0.00118 -1.11719 D2 -1.52607 -0.00037 -0.00171 -0.00056 -0.00227 -1.52834 D3 -3.00680 0.00007 -0.00034 0.00073 0.00038 -3.00641 D4 0.63789 0.00013 0.00029 0.00025 0.00055 0.63844 D5 1.81368 0.00006 -0.00163 -0.00206 -0.00369 1.80998 D6 1.40362 -0.00042 -0.00283 -0.00197 -0.00479 1.39883 D7 -0.07711 0.00002 -0.00146 -0.00068 -0.00214 -0.07924 D8 -2.71561 0.00008 -0.00082 -0.00115 -0.00197 -2.71758 D9 0.01495 -0.00007 -0.00014 -0.00016 -0.00031 0.01464 D10 2.92849 -0.00006 -0.00129 -0.00124 -0.00253 2.92596 D11 -2.91466 -0.00003 0.00108 0.00118 0.00226 -2.91240 D12 -0.00112 -0.00002 -0.00006 0.00010 0.00003 -0.00109 D13 0.97725 0.00023 -0.00245 0.00032 -0.00212 0.97513 D14 3.00829 -0.00009 0.00018 0.00014 0.00030 3.00859 D15 3.10715 0.00014 -0.00339 0.00032 -0.00306 3.10409 D16 -1.14499 -0.00018 -0.00075 0.00013 -0.00064 -1.14563 D17 -1.13254 -0.00009 -0.00274 0.00023 -0.00249 -1.13503 D18 0.89850 -0.00040 -0.00010 0.00005 -0.00007 0.89844 D19 -0.59233 -0.00011 -0.00099 -0.00004 -0.00104 -0.59337 D20 -2.76717 -0.00006 -0.00126 0.00041 -0.00085 -2.76802 D21 1.51509 -0.00009 -0.00165 0.00045 -0.00120 1.51389 D22 1.20730 0.00000 -0.00120 0.00023 -0.00098 1.20631 D23 -0.96755 0.00005 -0.00147 0.00068 -0.00079 -0.96834 D24 -2.96847 0.00002 -0.00186 0.00073 -0.00114 -2.96961 D25 1.31236 0.00002 0.00025 -0.00012 0.00014 1.31250 D26 -0.86248 0.00007 -0.00002 0.00033 0.00033 -0.86215 D27 -2.86340 0.00005 -0.00041 0.00038 -0.00002 -2.86342 D28 3.03587 -0.00007 -0.00008 -0.00064 -0.00073 3.03515 D29 0.86103 -0.00002 -0.00035 -0.00018 -0.00054 0.86049 D30 -1.13989 -0.00004 -0.00074 -0.00014 -0.00089 -1.14078 D31 1.14077 -0.00030 0.00163 0.00018 0.00182 1.14259 D32 -1.77254 -0.00030 0.00268 0.00132 0.00401 -1.76854 D33 1.55779 0.00009 0.00065 0.00033 0.00096 1.55876 D34 -1.35552 0.00009 0.00169 0.00147 0.00315 -1.35237 D35 3.03026 0.00040 0.00151 -0.00055 0.00097 3.03122 D36 0.11694 0.00039 0.00256 0.00060 0.00315 0.12009 D37 -0.67507 -0.00005 0.00073 -0.00007 0.00066 -0.67441 D38 2.69479 -0.00005 0.00177 0.00108 0.00285 2.69764 D39 -0.99182 -0.00001 -0.00422 -0.00013 -0.00437 -0.99619 D40 -3.02460 0.00023 -0.00516 -0.00062 -0.00574 -3.03035 D41 -3.12206 0.00006 -0.00376 0.00021 -0.00356 -3.12562 D42 1.12834 0.00031 -0.00469 -0.00027 -0.00494 1.12340 D43 1.12014 0.00027 -0.00350 -0.00044 -0.00396 1.11618 D44 -0.91264 0.00051 -0.00444 -0.00093 -0.00533 -0.91797 D45 2.82747 0.00005 -0.00041 -0.00043 -0.00085 2.82662 D46 -1.45451 0.00010 -0.00153 0.00006 -0.00148 -1.45599 D47 0.65109 0.00012 -0.00139 0.00024 -0.00115 0.64994 D48 0.96916 0.00019 0.00096 0.00020 0.00117 0.97033 D49 2.97037 0.00023 -0.00016 0.00070 0.00054 2.97090 D50 -1.20722 0.00026 -0.00002 0.00087 0.00086 -1.20635 D51 0.86525 0.00009 0.00318 0.00049 0.00367 0.86892 D52 2.86646 0.00013 0.00205 0.00098 0.00304 2.86949 D53 -1.31113 0.00015 0.00219 0.00116 0.00337 -1.30776 D54 -0.85801 -0.00039 -0.00094 -0.00011 -0.00105 -0.85905 D55 1.14319 -0.00034 -0.00207 0.00038 -0.00168 1.14152 D56 -3.03439 -0.00032 -0.00192 0.00056 -0.00135 -3.03574 D57 0.00437 -0.00011 0.00348 0.00006 0.00355 0.00792 D58 -1.87484 -0.00185 0.00344 0.00097 0.00442 -1.87042 D59 2.03445 -0.00075 0.00724 0.00144 0.00868 2.04313 D60 1.82588 0.00205 -0.00343 -0.00031 -0.00375 1.82213 D61 -0.05333 0.00030 -0.00348 0.00060 -0.00288 -0.05621 D62 -2.42723 0.00141 0.00032 0.00107 0.00138 -2.42585 D63 -2.01900 0.00059 -0.00253 -0.00124 -0.00377 -2.02278 D64 2.38497 -0.00116 -0.00257 -0.00033 -0.00290 2.38207 D65 0.01107 -0.00005 0.00123 0.00014 0.00136 0.01243 D66 -1.88582 0.00032 0.00411 0.00646 0.01056 -1.87526 D67 2.64126 -0.00152 0.00877 0.00496 0.01372 2.65498 D68 0.11386 0.00030 0.00671 0.00613 0.01283 0.12669 D69 2.32901 0.00139 0.00106 0.00015 0.00118 2.33018 D70 -0.33014 -0.00034 -0.00100 -0.00015 -0.00115 -0.33130 D71 -1.61286 0.00020 -0.00298 -0.00050 -0.00350 -1.61636 D72 1.89665 -0.00039 -0.00714 -0.00522 -0.01237 1.88429 D73 -0.13175 -0.00022 -0.00869 -0.00637 -0.01505 -0.14680 D74 -2.59810 0.00125 -0.00507 -0.00589 -0.01096 -2.60905 D75 -0.03302 0.00000 0.00157 -0.00027 0.00130 -0.03172 D76 2.11919 -0.00004 0.00192 -0.00078 0.00114 2.12033 D77 -2.12815 -0.00001 0.00209 -0.00062 0.00147 -2.12668 D78 -2.18791 0.00003 0.00136 0.00009 0.00146 -2.18646 D79 -0.03570 0.00000 0.00171 -0.00042 0.00129 -0.03441 D80 2.00014 0.00003 0.00188 -0.00026 0.00162 2.00176 D81 2.05626 0.00001 0.00161 -0.00012 0.00150 2.05776 D82 -2.07471 -0.00003 0.00196 -0.00063 0.00133 -2.07338 D83 -0.03887 0.00000 0.00213 -0.00047 0.00166 -0.03721 D84 0.20095 0.00043 0.01281 0.01012 0.02293 0.22388 D85 -1.88616 0.00009 0.01213 0.01018 0.02233 -1.86383 D86 2.27941 0.00017 0.01271 0.00980 0.02248 2.30189 D87 -0.19398 -0.00047 -0.01204 -0.01004 -0.02208 -0.21606 D88 1.89584 -0.00014 -0.01090 -0.01033 -0.02125 1.87459 D89 -2.27381 -0.00021 -0.01186 -0.00980 -0.02164 -2.29545 Item Value Threshold Converged? Maximum Force 0.000387 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.033053 0.001800 NO RMS Displacement 0.004869 0.001200 NO Predicted change in Energy=-1.077164D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.137459 -0.617293 -0.679758 2 6 0 -1.190881 -1.352113 0.046847 3 6 0 -1.078989 1.357499 0.170191 4 6 0 -2.089628 0.773031 -0.612115 5 6 0 0.710217 -0.661107 -1.035791 6 1 0 0.456760 -1.233543 -1.914403 7 6 0 0.714160 0.748537 -0.949524 8 1 0 0.507910 1.405909 -1.782217 9 1 0 -0.964500 2.440524 0.149240 10 1 0 -1.138291 -2.429982 -0.098657 11 6 0 -0.703511 0.699641 1.487020 12 1 0 0.278493 1.063421 1.808705 13 1 0 -1.415301 1.044725 2.249076 14 6 0 -0.743474 -0.855382 1.408186 15 1 0 0.227842 -1.298524 1.655367 16 1 0 -1.446438 -1.239942 2.160303 17 8 0 1.837556 1.133682 -0.213901 18 8 0 1.812565 -1.152620 -0.346204 19 6 0 2.417439 -0.049134 0.319138 20 1 0 2.225234 -0.112103 1.399318 21 1 0 3.498110 -0.050937 0.129031 22 1 0 -2.754863 -1.109140 -1.429136 23 1 0 -2.667645 1.377859 -1.307741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401401 0.000000 3 C 2.396367 2.714725 0.000000 4 C 1.392790 2.399628 1.405345 0.000000 5 C 2.870181 2.294290 2.954729 3.174175 0.000000 6 H 2.938382 2.564231 3.662998 3.493764 1.078834 7 C 3.173326 3.005772 2.199996 2.824123 1.412287 8 H 3.508097 3.719953 2.516444 2.918369 2.206952 9 H 3.378361 3.800768 1.089262 2.150839 3.718749 10 H 2.149851 1.088916 3.797474 3.380529 2.724724 11 C 2.912979 2.553688 1.519144 2.516559 3.196066 12 H 3.854098 3.331367 2.148015 3.398925 3.354332 13 H 3.444109 3.262669 2.129013 2.952109 4.268260 14 C 2.521784 1.516628 2.557742 2.923265 2.850260 15 H 3.392865 2.145456 3.311799 3.847529 2.807368 16 H 2.988502 2.131804 3.292759 3.485980 3.898875 17 O 4.368488 3.926652 2.950230 3.963763 2.273250 18 O 4.000066 3.035618 3.863735 4.359581 1.390067 19 C 4.697627 3.846020 3.771712 4.675130 2.263836 20 H 4.859101 3.877711 3.819473 4.842247 2.920006 21 H 5.721411 4.866873 4.789073 5.696581 3.082445 22 H 1.088425 2.164163 3.383889 2.156996 3.515996 23 H 2.157798 3.386516 2.169913 1.088033 3.954907 6 7 8 9 10 6 H 0.000000 7 C 2.219434 0.000000 8 H 2.643256 1.080766 0.000000 9 H 4.447176 2.624501 2.639876 0.000000 10 H 2.696773 3.776047 4.500935 4.879907 0.000000 11 C 4.080822 2.819384 3.557283 2.210982 3.535244 12 H 4.378282 2.810122 3.614505 2.489029 4.224828 13 H 5.101929 3.854008 4.481129 2.561403 4.202639 14 C 3.552909 3.202507 4.105858 3.535081 2.214909 15 H 3.577692 3.348495 4.382851 4.203639 2.494617 16 H 4.497269 4.277062 5.134537 4.221667 2.571779 17 O 3.225223 1.396960 2.074050 3.113074 4.644206 18 O 2.074609 2.277034 3.210970 4.568177 3.224978 19 C 3.199342 2.268688 3.190477 4.202949 4.299558 20 H 3.919933 2.922517 3.921189 4.272353 4.350838 21 H 3.850193 3.090763 3.836217 5.111035 5.216120 22 H 3.250458 3.964229 4.134710 4.277475 2.475501 23 H 4.116961 3.458464 3.210929 2.480475 4.277904 11 12 13 14 15 11 C 0.000000 12 H 1.095513 0.000000 13 H 1.098389 1.750204 0.000000 14 C 1.557533 2.210574 2.183771 0.000000 15 H 2.210979 2.367459 2.922880 1.095868 0.000000 16 H 2.183400 2.899050 2.286603 1.098966 1.749745 17 O 3.088453 2.554711 4.081084 3.639953 3.464241 18 O 3.622461 3.450775 4.688595 3.114414 2.557132 19 C 3.415398 2.834021 4.428440 3.439103 2.853212 20 H 3.040422 2.310683 3.913290 3.060354 2.337249 21 H 4.478964 3.798557 5.462296 4.502711 3.818486 22 H 3.997962 4.940130 4.467976 3.487187 4.294945 23 H 3.482598 4.300097 3.785537 4.008249 4.932229 16 17 18 19 20 16 H 0.000000 17 O 4.696334 0.000000 18 O 4.112336 2.290263 0.000000 19 C 4.442686 1.421073 1.423458 0.000000 20 H 3.915648 2.074788 2.073600 1.098952 0.000000 21 H 5.476163 2.068420 2.068965 1.097267 1.799329 22 H 3.822716 5.253319 4.694255 5.561724 5.813398 23 H 4.513486 4.642515 5.234516 5.526402 5.786918 21 22 23 21 H 0.000000 22 H 6.530494 0.000000 23 H 6.490170 2.491487 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 -2.120611 -0.638149 -0.755875 2 6 0 -1.202582 -1.357350 0.021235 3 6 0 -1.109083 1.354316 0.109843 4 6 0 -2.082394 0.753240 -0.706470 5 6 0 0.739901 -0.671639 -0.988877 6 1 0 0.527141 -1.257965 -1.869125 7 6 0 0.733378 0.739097 -0.923029 8 1 0 0.559912 1.383349 -1.773267 9 1 0 -0.998995 2.437535 0.078070 10 1 0 -1.138626 -2.436892 -0.106191 11 6 0 -0.787327 0.717431 1.450979 12 1 0 0.178207 1.091093 1.809126 13 1 0 -1.532820 1.069536 2.176735 14 6 0 -0.816411 -0.838756 1.393128 15 1 0 0.145512 -1.273046 1.688123 16 1 0 -1.549161 -1.216304 2.119943 17 8 0 1.822301 1.140817 -0.145620 18 8 0 1.813977 -1.147247 -0.245610 19 6 0 2.384433 -0.031086 0.428924 20 1 0 2.146342 -0.079616 1.500676 21 1 0 3.472265 -0.029760 0.285346 22 1 0 -2.702911 -1.144015 -1.523790 23 1 0 -2.632912 1.344903 -1.434949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9124616 1.0204123 0.9574630 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 651.5727621910 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= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\Exo Frozen TS B3LYP opt to minimum ex2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001253 0.000923 0.000258 Ang= -0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490051784 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0095 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 -0.000107663 -0.000064418 -0.000072981 2 6 0.009454886 0.003544886 -0.005033796 3 6 0.009126811 -0.003009771 -0.005512727 4 6 -0.000056240 -0.000007095 0.000092829 5 6 -0.009520509 -0.004036408 0.005575610 6 1 0.000054400 -0.000038203 -0.000308976 7 6 -0.008787453 0.003471651 0.005542636 8 1 -0.000175419 0.000125624 0.000293981 9 1 0.000077332 0.000000733 -0.000195718 10 1 0.000138730 0.000020989 -0.000053543 11 6 -0.000116632 0.000222857 -0.000053708 12 1 0.000045132 -0.000048094 0.000032340 13 1 -0.000050736 -0.000051523 0.000014982 14 6 -0.000149175 -0.000142414 -0.000129557 15 1 0.000036050 0.000000821 0.000016618 16 1 -0.000013300 0.000008748 0.000033445 17 8 -0.000031522 0.000068095 -0.000167380 18 8 0.000089528 -0.000115809 -0.000129565 19 6 0.000138445 0.000035831 0.000148230 20 1 -0.000091247 -0.000000865 -0.000015629 21 1 -0.000064839 -0.000012738 -0.000030561 22 1 0.000016701 0.000057085 -0.000025091 23 1 -0.000013281 -0.000029980 -0.000021435 ------------------------------------------------------------------- Cartesian Forces: Max 0.009520509 RMS 0.002715138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008038573 RMS 0.000987883 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.29D-05 DEPred=-1.08D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 6.85D-02 DXNew= 1.6112D+00 2.0543D-01 Trust test= 1.20D+00 RLast= 6.85D-02 DXMaxT set to 9.58D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00286 0.00660 0.00903 0.01604 0.01895 Eigenvalues --- 0.02174 0.02345 0.02753 0.02913 0.03325 Eigenvalues --- 0.03690 0.04283 0.04501 0.04634 0.04822 Eigenvalues --- 0.05041 0.05842 0.06764 0.07055 0.07097 Eigenvalues --- 0.07615 0.07879 0.08070 0.08512 0.08692 Eigenvalues --- 0.09839 0.10324 0.10557 0.11469 0.11625 Eigenvalues --- 0.11889 0.12404 0.12695 0.14877 0.15743 Eigenvalues --- 0.15880 0.19437 0.20378 0.26204 0.29049 Eigenvalues --- 0.29602 0.31565 0.31835 0.32040 0.32477 Eigenvalues --- 0.32534 0.32704 0.32732 0.33355 0.33908 Eigenvalues --- 0.34793 0.34842 0.35291 0.35381 0.36437 Eigenvalues --- 0.36566 0.41171 0.42584 0.45671 0.48500 Eigenvalues --- 0.494431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.82635966D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.86763 -1.18747 0.09635 0.20036 0.02312 Iteration 1 RMS(Cart)= 0.00230278 RMS(Int)= 0.00002338 Iteration 2 RMS(Cart)= 0.00000631 RMS(Int)= 0.00002293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002293 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64826 -0.00005 0.00028 -0.00015 0.00012 2.64838 R2 2.63199 -0.00036 0.00030 -0.00021 0.00008 2.63207 R3 2.05682 -0.00002 0.00000 -0.00004 -0.00004 2.05678 R4 4.33558 -0.00804 0.00000 0.00000 -0.00001 4.33557 R5 4.84569 -0.00318 0.00311 0.00031 0.00342 4.84912 R6 2.05775 -0.00001 0.00000 -0.00004 -0.00004 2.05771 R7 2.86601 -0.00033 -0.00018 -0.00013 -0.00031 2.86570 R8 2.65572 -0.00015 0.00036 -0.00012 0.00024 2.65595 R9 4.15739 -0.00685 0.00000 0.00000 0.00001 4.15740 R10 4.75539 -0.00263 -0.00522 -0.00193 -0.00713 4.74825 R11 2.05841 0.00047 0.00006 -0.00006 -0.00002 2.05839 R12 2.87077 -0.00025 -0.00024 -0.00007 -0.00031 2.87046 R13 2.05608 0.00000 0.00005 -0.00001 0.00004 2.05613 R14 2.03870 0.00142 0.00082 -0.00029 0.00052 2.03922 R15 2.66883 0.00113 0.00140 0.00005 0.00145 2.67028 R16 2.62685 -0.00006 -0.00046 0.00035 -0.00012 2.62673 R17 2.04235 0.00108 0.00002 -0.00037 -0.00036 2.04199 R18 2.63987 -0.00022 -0.00030 0.00003 -0.00026 2.63961 R19 4.98864 -0.00146 -0.00797 -0.00334 -0.01132 4.97732 R20 2.07022 0.00003 0.00015 -0.00010 0.00005 2.07027 R21 2.07565 0.00003 -0.00004 0.00007 0.00003 2.07568 R22 2.94331 -0.00044 0.00103 -0.00042 0.00062 2.94393 R23 2.07089 0.00004 0.00001 0.00004 0.00006 2.07095 R24 2.07674 0.00003 -0.00011 0.00013 0.00001 2.07676 R25 2.68544 0.00035 -0.00061 0.00043 -0.00018 2.68526 R26 2.68995 0.00037 -0.00020 0.00027 0.00007 2.69002 R27 2.07672 0.00000 0.00036 -0.00024 0.00012 2.07684 R28 2.07353 -0.00006 0.00010 -0.00044 -0.00034 2.07319 A1 2.06581 -0.00019 -0.00039 -0.00012 -0.00051 2.06529 A2 2.09807 0.00013 0.00002 0.00039 0.00042 2.09848 A3 2.09903 0.00005 -0.00028 -0.00016 -0.00044 2.09859 A4 1.72855 0.00010 0.00051 -0.00070 -0.00017 1.72838 A5 1.58400 -0.00037 -0.00027 -0.00090 -0.00120 1.58280 A6 2.07415 -0.00010 0.00020 0.00026 0.00045 2.07460 A7 2.08624 0.00029 -0.00024 0.00004 -0.00020 2.08604 A8 1.76711 0.00003 -0.00213 -0.00061 -0.00274 1.76437 A9 1.65136 -0.00011 0.00125 0.00076 0.00199 1.65335 A10 1.48322 -0.00018 -0.00136 -0.00032 -0.00167 1.48155 A11 2.07355 0.00050 0.00128 0.00073 0.00203 2.07558 A12 2.01517 -0.00019 0.00021 -0.00002 0.00020 2.01537 A13 1.75962 -0.00001 -0.00015 -0.00044 -0.00056 1.75907 A14 1.60041 -0.00026 -0.00008 -0.00020 -0.00027 1.60014 A15 2.06961 -0.00025 -0.00044 0.00013 -0.00033 2.06929 A16 2.07165 0.00030 -0.00052 -0.00016 -0.00068 2.07097 A17 1.75154 0.00068 -0.00082 -0.00047 -0.00130 1.75024 A18 1.69094 -0.00030 0.00079 0.00080 0.00158 1.69252 A19 2.12351 0.00014 0.00132 0.00087 0.00221 2.12572 A20 2.00563 -0.00025 0.00108 0.00009 0.00120 2.00683 A21 2.05656 -0.00020 0.00015 0.00008 0.00025 2.05681 A22 2.10089 0.00006 -0.00050 -0.00019 -0.00070 2.10019 A23 2.10221 0.00014 -0.00021 0.00024 0.00002 2.10223 A24 1.84846 0.00038 -0.00139 -0.00004 -0.00140 1.84706 A25 1.89286 -0.00082 0.00227 0.00033 0.00258 1.89544 A26 2.18954 -0.00116 -0.00094 0.00001 -0.00094 2.18861 A27 1.98527 0.00014 -0.00004 -0.00044 -0.00050 1.98477 A28 1.89696 -0.00009 -0.00053 0.00006 -0.00042 1.89654 A29 1.88084 0.00007 0.00105 -0.00007 0.00099 1.88183 A30 1.88717 -0.00068 0.00182 0.00053 0.00233 1.88951 A31 2.16460 -0.00094 0.00046 0.00081 0.00127 2.16586 A32 1.88557 0.00007 -0.00041 0.00007 -0.00031 1.88526 A33 1.97305 -0.00004 0.00013 -0.00045 -0.00029 1.97275 A34 1.35012 -0.00185 0.00296 0.00114 0.00411 1.35423 A35 1.90953 0.00008 0.00022 0.00057 0.00079 1.91031 A36 1.88092 0.00006 0.00034 0.00008 0.00043 1.88135 A37 1.96290 -0.00014 -0.00030 -0.00011 -0.00040 1.96250 A38 1.84714 -0.00001 0.00060 -0.00016 0.00044 1.84758 A39 1.94915 -0.00002 -0.00068 0.00014 -0.00054 1.94861 A40 1.90938 0.00004 -0.00010 -0.00053 -0.00064 1.90875 A41 1.96059 -0.00013 -0.00004 0.00013 0.00009 1.96068 A42 1.90868 0.00006 -0.00011 0.00042 0.00031 1.90899 A43 1.88704 0.00004 0.00017 0.00008 0.00025 1.88729 A44 1.94934 0.00000 -0.00037 0.00015 -0.00022 1.94912 A45 1.90831 0.00005 0.00004 -0.00049 -0.00045 1.90786 A46 1.84532 -0.00002 0.00035 -0.00032 0.00004 1.84536 A47 1.87150 -0.00016 -0.00044 -0.00033 -0.00060 1.87090 A48 1.86999 -0.00014 -0.00037 -0.00043 -0.00067 1.86932 A49 1.87184 0.00024 -0.00033 -0.00005 -0.00026 1.87158 A50 1.92305 0.00008 -0.00002 0.00019 0.00014 1.92319 A51 1.91587 -0.00023 0.00034 -0.00028 0.00003 1.91590 A52 1.91845 0.00006 0.00021 -0.00028 -0.00010 1.91835 A53 1.91373 -0.00023 0.00017 -0.00042 -0.00029 1.91344 A54 1.92033 0.00007 -0.00036 0.00081 0.00045 1.92078 D1 -1.11719 0.00012 -0.00038 -0.00070 -0.00107 -1.11826 D2 -1.52834 -0.00035 0.00007 -0.00050 -0.00044 -1.52877 D3 -3.00641 0.00005 0.00178 0.00037 0.00215 -3.00426 D4 0.63844 0.00012 0.00135 -0.00022 0.00112 0.63956 D5 1.80998 0.00010 -0.00379 -0.00011 -0.00390 1.80608 D6 1.39883 -0.00037 -0.00334 0.00009 -0.00326 1.39557 D7 -0.07924 0.00003 -0.00164 0.00096 -0.00068 -0.07992 D8 -2.71758 0.00010 -0.00207 0.00037 -0.00170 -2.71928 D9 0.01464 -0.00005 -0.00069 0.00027 -0.00042 0.01423 D10 2.92596 -0.00002 -0.00341 0.00093 -0.00247 2.92349 D11 -2.91240 -0.00004 0.00269 -0.00039 0.00230 -2.91010 D12 -0.00109 -0.00001 -0.00003 0.00027 0.00025 -0.00084 D13 0.97513 0.00023 0.00130 0.00085 0.00215 0.97728 D14 3.00859 -0.00008 0.00112 0.00106 0.00219 3.01079 D15 3.10409 0.00017 0.00102 0.00071 0.00172 3.10582 D16 -1.14563 -0.00015 0.00083 0.00092 0.00177 -1.14386 D17 -1.13503 -0.00006 0.00117 0.00077 0.00192 -1.13310 D18 0.89844 -0.00037 0.00098 0.00098 0.00197 0.90040 D19 -0.59337 -0.00011 -0.00041 0.00026 -0.00014 -0.59351 D20 -2.76802 -0.00007 0.00019 -0.00033 -0.00014 -2.76816 D21 1.51389 -0.00009 -0.00026 -0.00021 -0.00048 1.51342 D22 1.20631 0.00001 0.00089 -0.00009 0.00082 1.20713 D23 -0.96834 0.00005 0.00148 -0.00068 0.00081 -0.96753 D24 -2.96961 0.00002 0.00103 -0.00057 0.00048 -2.96913 D25 1.31250 0.00001 0.00005 -0.00039 -0.00035 1.31215 D26 -0.86215 0.00005 0.00064 -0.00098 -0.00035 -0.86251 D27 -2.86342 0.00002 0.00019 -0.00086 -0.00069 -2.86411 D28 3.03515 -0.00006 -0.00082 -0.00039 -0.00121 3.03394 D29 0.86049 -0.00002 -0.00023 -0.00098 -0.00121 0.85928 D30 -1.14078 -0.00005 -0.00068 -0.00087 -0.00155 -1.14233 D31 1.14259 -0.00032 -0.00018 0.00022 0.00004 1.14263 D32 -1.76854 -0.00034 0.00259 -0.00039 0.00220 -1.76634 D33 1.55876 0.00007 0.00049 0.00045 0.00095 1.55970 D34 -1.35237 0.00005 0.00325 -0.00016 0.00310 -1.34927 D35 3.03122 0.00039 -0.00143 -0.00057 -0.00200 3.02923 D36 0.12009 0.00038 0.00133 -0.00118 0.00016 0.12025 D37 -0.67441 -0.00006 -0.00085 -0.00041 -0.00126 -0.67567 D38 2.69764 -0.00008 0.00191 -0.00102 0.00089 2.69854 D39 -0.99619 0.00004 0.00115 0.00022 0.00137 -0.99482 D40 -3.03035 0.00028 0.00013 -0.00010 -0.00001 -3.03036 D41 -3.12562 0.00008 0.00196 0.00038 0.00235 -3.12327 D42 1.12340 0.00032 0.00094 0.00006 0.00097 1.12437 D43 1.11618 0.00026 0.00079 0.00018 0.00098 1.11716 D44 -0.91797 0.00051 -0.00023 -0.00014 -0.00040 -0.91838 D45 2.82662 0.00007 0.00069 0.00098 0.00168 2.82831 D46 -1.45599 0.00013 0.00171 0.00113 0.00284 -1.45315 D47 0.64994 0.00014 0.00163 0.00046 0.00208 0.65202 D48 0.97033 0.00018 0.00053 0.00105 0.00158 0.97191 D49 2.97090 0.00024 0.00154 0.00120 0.00274 2.97364 D50 -1.20635 0.00024 0.00146 0.00053 0.00198 -1.20438 D51 0.86892 0.00005 0.00016 0.00067 0.00082 0.86974 D52 2.86949 0.00011 0.00117 0.00082 0.00198 2.87147 D53 -1.30776 0.00012 0.00109 0.00015 0.00122 -1.30654 D54 -0.85905 -0.00038 0.00080 0.00115 0.00194 -0.85711 D55 1.14152 -0.00032 0.00181 0.00130 0.00310 1.14462 D56 -3.03574 -0.00031 0.00173 0.00063 0.00234 -3.03340 D57 0.00792 -0.00014 -0.00114 -0.00048 -0.00163 0.00629 D58 -1.87042 -0.00194 0.00164 0.00042 0.00206 -1.86836 D59 2.04313 -0.00086 0.00133 0.00014 0.00147 2.04460 D60 1.82213 0.00214 -0.00071 -0.00019 -0.00089 1.82124 D61 -0.05621 0.00034 0.00207 0.00072 0.00280 -0.05341 D62 -2.42585 0.00141 0.00176 0.00044 0.00221 -2.42364 D63 -2.02278 0.00067 -0.00282 -0.00088 -0.00370 -2.02648 D64 2.38207 -0.00113 -0.00004 0.00003 -0.00001 2.38206 D65 0.01243 -0.00006 -0.00035 -0.00025 -0.00060 0.01183 D66 -1.87526 0.00030 0.00455 0.00164 0.00619 -1.86907 D67 2.65498 -0.00158 0.00164 0.00137 0.00303 2.65800 D68 0.12669 0.00026 0.00387 0.00180 0.00568 0.13237 D69 2.33018 0.00137 -0.00082 -0.00059 -0.00137 2.32881 D70 -0.33130 -0.00032 0.00005 0.00006 0.00008 -0.33121 D71 -1.61636 0.00026 -0.00068 -0.00007 -0.00072 -1.61708 D72 1.88429 -0.00041 -0.00136 -0.00116 -0.00251 1.88177 D73 -0.14680 -0.00017 -0.00334 -0.00139 -0.00475 -0.15155 D74 -2.60905 0.00122 -0.00380 -0.00223 -0.00603 -2.61508 D75 -0.03172 -0.00001 -0.00107 -0.00041 -0.00149 -0.03320 D76 2.12033 -0.00002 -0.00153 0.00034 -0.00118 2.11914 D77 -2.12668 -0.00002 -0.00129 -0.00026 -0.00155 -2.12823 D78 -2.18646 0.00000 -0.00062 -0.00118 -0.00181 -2.18827 D79 -0.03441 -0.00001 -0.00108 -0.00043 -0.00151 -0.03592 D80 2.00176 0.00000 -0.00084 -0.00103 -0.00187 1.99989 D81 2.05776 0.00000 -0.00090 -0.00073 -0.00164 2.05612 D82 -2.07338 -0.00001 -0.00136 0.00002 -0.00134 -2.07472 D83 -0.03721 0.00000 -0.00112 -0.00058 -0.00170 -0.03891 D84 0.22388 0.00037 0.00576 0.00251 0.00828 0.23216 D85 -1.86383 0.00010 0.00571 0.00277 0.00847 -1.85536 D86 2.30189 0.00010 0.00596 0.00183 0.00780 2.30969 D87 -0.21606 -0.00040 -0.00597 -0.00265 -0.00863 -0.22469 D88 1.87459 -0.00012 -0.00607 -0.00261 -0.00867 1.86592 D89 -2.29545 -0.00014 -0.00628 -0.00205 -0.00835 -2.30381 Item Value Threshold Converged? Maximum Force 0.000480 0.000450 NO RMS Force 0.000060 0.000300 YES Maximum Displacement 0.011802 0.001800 NO RMS Displacement 0.002305 0.001200 NO Predicted change in Energy=-2.073832D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.136880 -0.617618 -0.678558 2 6 0 -1.189627 -1.351593 0.048141 3 6 0 -1.078553 1.357879 0.170832 4 6 0 -2.089120 0.772770 -0.611310 5 6 0 0.710277 -0.661941 -1.037444 6 1 0 0.455883 -1.232658 -1.917242 7 6 0 0.714066 0.748365 -0.949448 8 1 0 0.504729 1.407640 -1.779615 9 1 0 -0.963381 2.440779 0.147723 10 1 0 -1.134851 -2.429256 -0.097924 11 6 0 -0.704845 0.700951 1.488440 12 1 0 0.276351 1.065060 1.812292 13 1 0 -1.418646 1.044708 2.249235 14 6 0 -0.743246 -0.854434 1.409477 15 1 0 0.228460 -1.296431 1.657304 16 1 0 -1.446144 -1.239285 2.161518 17 8 0 1.839634 1.132521 -0.216899 18 8 0 1.815457 -1.153336 -0.352450 19 6 0 2.416946 -0.050790 0.317582 20 1 0 2.219122 -0.115387 1.396717 21 1 0 3.498328 -0.052429 0.132622 22 1 0 -2.752705 -1.109265 -1.429332 23 1 0 -2.665947 1.376759 -1.308687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401464 0.000000 3 C 2.396687 2.714522 0.000000 4 C 1.392832 2.399350 1.405470 0.000000 5 C 2.870029 2.294286 2.956267 3.174367 0.000000 6 H 2.938543 2.566043 3.664072 3.493456 1.079110 7 C 3.172883 3.004838 2.200004 2.823612 1.413053 8 H 3.506008 3.718185 2.512668 2.914798 2.208219 9 H 3.378407 3.800420 1.089253 2.150738 3.719224 10 H 2.150170 1.088895 3.797077 3.380409 2.722242 11 C 2.912942 2.553902 1.518982 2.516014 3.200022 12 H 3.854793 3.331897 2.148465 3.399226 3.360331 13 H 3.442551 3.261828 2.129201 2.950627 4.271677 14 C 2.521545 1.516463 2.557539 2.922798 2.852579 15 H 3.392915 2.145558 3.311079 3.846996 2.810053 16 H 2.988247 2.131849 3.292904 3.485737 3.900877 17 O 4.369071 3.926511 2.952446 3.964857 2.273507 18 O 4.001788 3.038142 3.867210 4.361492 1.390004 19 C 4.695841 3.843443 3.771524 4.673940 2.263255 20 H 4.851160 3.868647 3.814180 4.835488 2.915558 21 H 5.721278 4.865376 4.789391 5.696837 3.084442 22 H 1.088402 2.164454 3.383801 2.156748 3.513676 23 H 2.157432 3.385913 2.170058 1.088056 3.953322 6 7 8 9 10 6 H 0.000000 7 C 2.219850 0.000000 8 H 2.644333 1.080576 0.000000 9 H 4.446632 2.623334 2.633887 0.000000 10 H 2.696701 3.773706 4.498675 4.879241 0.000000 11 C 4.084704 2.821144 3.555653 2.211644 3.535485 12 H 4.384195 2.814089 3.615428 2.490046 4.225005 13 H 5.104878 3.855885 4.479143 2.563714 4.202157 14 C 3.556406 3.202694 4.104233 3.535381 2.214876 15 H 3.582341 3.348456 4.381865 4.203101 2.494541 16 H 4.500448 4.277309 5.132704 4.222713 2.572550 17 O 3.224904 1.396821 2.073583 3.114704 4.641979 18 O 2.074442 2.277264 3.211449 4.570534 3.224450 19 C 3.199535 2.267998 3.190898 4.202782 4.294765 20 H 3.916584 2.918175 3.917632 4.268758 4.340170 21 H 3.853745 3.092613 3.840584 5.111082 5.212370 22 H 3.247817 3.962269 4.131390 4.276868 2.476383 23 H 4.114027 3.456649 3.205607 2.480323 4.277376 11 12 13 14 15 11 C 0.000000 12 H 1.095537 0.000000 13 H 1.098403 1.750528 0.000000 14 C 1.557862 2.210497 2.183598 0.000000 15 H 2.211133 2.367056 2.923059 1.095898 0.000000 16 H 2.183363 2.898095 2.285843 1.098973 1.749798 17 O 3.093349 2.562425 4.087287 3.642027 3.465303 18 O 3.630314 3.460670 4.696763 3.121008 2.564790 19 C 3.417836 2.839265 4.432061 3.438734 2.852358 20 H 3.037170 2.310956 3.912284 3.053192 2.329272 21 H 4.480233 3.801475 5.464466 4.501613 3.816312 22 H 3.998001 4.940749 4.466673 3.487363 4.295311 23 H 3.482321 4.300556 3.784814 4.007919 4.931596 16 17 18 19 20 16 H 0.000000 17 O 4.698794 0.000000 18 O 4.118915 2.290000 0.000000 19 C 4.442531 1.420980 1.423495 0.000000 20 H 3.909251 2.074859 2.073612 1.099017 0.000000 21 H 5.474746 2.068220 2.068657 1.097087 1.799519 22 H 3.823377 5.252159 4.693583 5.558540 5.804603 23 H 4.513749 4.642404 5.234382 5.524351 5.780105 21 22 23 21 H 0.000000 22 H 6.529319 0.000000 23 H 6.489856 2.490461 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 -2.118631 -0.643381 -0.755299 2 6 0 -1.200667 -1.357669 0.026516 3 6 0 -1.110671 1.354269 0.103489 4 6 0 -2.081870 0.748290 -0.711929 5 6 0 0.741940 -0.675672 -0.985863 6 1 0 0.530431 -1.264112 -1.865341 7 6 0 0.733732 0.736007 -0.924102 8 1 0 0.557990 1.378532 -1.774937 9 1 0 -1.000767 2.437292 0.065352 10 1 0 -1.133256 -2.437453 -0.096834 11 6 0 -0.792550 0.724122 1.448487 12 1 0 0.171077 1.100530 1.808962 13 1 0 -1.541630 1.077127 2.170120 14 6 0 -0.818495 -0.832669 1.396910 15 1 0 0.143657 -1.263673 1.696060 16 1 0 -1.552130 -1.208224 2.123876 17 8 0 1.823182 1.140911 -0.149338 18 8 0 1.818151 -1.147159 -0.243178 19 6 0 2.382749 -0.028577 0.432353 20 1 0 2.137208 -0.074625 1.502600 21 1 0 3.471315 -0.026543 0.295904 22 1 0 -2.697427 -1.152759 -1.523511 23 1 0 -2.630355 1.335576 -1.445499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9114972 1.0197624 0.9571555 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 651.4774527003 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= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\Exo Frozen TS B3LYP opt to minimum ex2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002039 0.000616 -0.000407 Ang= 0.25 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) = -500.490058880 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0095 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 0.000029740 0.000043853 -0.000120295 2 6 0.009554700 0.003374868 -0.005198305 3 6 0.009087490 -0.003053376 -0.005580697 4 6 -0.000013760 -0.000039661 -0.000016042 5 6 -0.009691708 -0.003553635 0.005444116 6 1 0.000023242 0.000013831 -0.000125034 7 6 -0.008875737 0.003125283 0.005588595 8 1 -0.000062476 0.000071629 0.000122126 9 1 0.000059217 -0.000001932 -0.000087151 10 1 0.000044822 0.000008068 -0.000002016 11 6 -0.000063183 0.000054467 -0.000024554 12 1 0.000034307 -0.000006443 0.000011257 13 1 -0.000017592 -0.000003045 0.000001610 14 6 -0.000084590 -0.000013215 -0.000073291 15 1 0.000009191 -0.000022915 0.000003805 16 1 -0.000004202 -0.000012247 0.000016402 17 8 -0.000037350 0.000076156 -0.000097176 18 8 0.000046171 -0.000081943 -0.000046336 19 6 0.000124285 -0.000025080 0.000167449 20 1 -0.000053841 0.000023518 -0.000026056 21 1 -0.000042188 0.000008801 -0.000016787 22 1 -0.000027153 0.000010629 0.000027244 23 1 -0.000039386 0.000002388 0.000031136 ------------------------------------------------------------------- Cartesian Forces: Max 0.009691708 RMS 0.002715779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008105766 RMS 0.000997547 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -7.10D-06 DEPred=-2.07D-06 R= 3.42D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-02 DXNew= 1.6112D+00 9.7520D-02 Trust test= 3.42D+00 RLast= 3.25D-02 DXMaxT set to 9.58D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00251 0.00614 0.00854 0.01425 0.01852 Eigenvalues --- 0.02121 0.02184 0.02543 0.02894 0.03322 Eigenvalues --- 0.03692 0.04283 0.04508 0.04643 0.04847 Eigenvalues --- 0.05296 0.05814 0.06753 0.07091 0.07186 Eigenvalues --- 0.07585 0.07876 0.08061 0.08521 0.08718 Eigenvalues --- 0.09851 0.10029 0.10547 0.11492 0.11676 Eigenvalues --- 0.11769 0.12325 0.12876 0.14883 0.15670 Eigenvalues --- 0.15895 0.19455 0.20707 0.26208 0.28907 Eigenvalues --- 0.29751 0.31318 0.31795 0.31946 0.32477 Eigenvalues --- 0.32500 0.32609 0.32726 0.33309 0.33884 Eigenvalues --- 0.34795 0.34852 0.35289 0.35381 0.36364 Eigenvalues --- 0.36515 0.41129 0.42556 0.45417 0.45779 Eigenvalues --- 0.487741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.80251082D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.72594 -0.68807 -0.18458 0.24700 -0.10029 Iteration 1 RMS(Cart)= 0.00219124 RMS(Int)= 0.00001192 Iteration 2 RMS(Cart)= 0.00000721 RMS(Int)= 0.00001049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001049 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64838 -0.00008 0.00015 0.00011 0.00026 2.64864 R2 2.63207 -0.00040 -0.00004 0.00002 -0.00001 2.63206 R3 2.05678 -0.00001 -0.00005 0.00001 -0.00004 2.05674 R4 4.33557 -0.00811 -0.00001 0.00000 0.00000 4.33557 R5 4.84912 -0.00331 0.00265 0.00038 0.00303 4.85215 R6 2.05771 0.00000 -0.00003 -0.00002 -0.00004 2.05767 R7 2.86570 -0.00030 -0.00031 -0.00006 -0.00037 2.86533 R8 2.65595 -0.00017 0.00021 0.00008 0.00029 2.65625 R9 4.15740 -0.00696 0.00001 0.00000 0.00000 4.15740 R10 4.74825 -0.00259 -0.00277 -0.00053 -0.00330 4.74495 R11 2.05839 0.00044 -0.00001 0.00000 -0.00001 2.05838 R12 2.87046 -0.00022 -0.00021 -0.00001 -0.00022 2.87024 R13 2.05613 0.00000 0.00002 0.00001 0.00003 2.05616 R14 2.03922 0.00135 0.00040 -0.00010 0.00030 2.03953 R15 2.67028 0.00077 0.00111 -0.00027 0.00083 2.67111 R16 2.62673 -0.00001 0.00020 0.00000 0.00021 2.62693 R17 2.04199 0.00110 -0.00012 -0.00004 -0.00015 2.04184 R18 2.63961 -0.00016 -0.00002 -0.00016 -0.00019 2.63942 R19 4.97732 -0.00139 -0.00454 -0.00143 -0.00597 4.97136 R20 2.07027 0.00003 0.00005 0.00006 0.00011 2.07038 R21 2.07568 0.00001 0.00004 0.00000 0.00004 2.07572 R22 2.94393 -0.00052 0.00028 0.00009 0.00037 2.94430 R23 2.07095 0.00002 0.00003 0.00003 0.00006 2.07100 R24 2.07676 0.00002 0.00005 0.00002 0.00007 2.07683 R25 2.68526 0.00032 0.00018 -0.00011 0.00007 2.68534 R26 2.69002 0.00035 0.00036 -0.00001 0.00034 2.69036 R27 2.07684 -0.00002 0.00001 -0.00004 -0.00002 2.07682 R28 2.07319 -0.00004 -0.00045 0.00002 -0.00043 2.07277 A1 2.06529 -0.00017 -0.00026 0.00008 -0.00018 2.06511 A2 2.09848 0.00010 0.00046 -0.00012 0.00034 2.09882 A3 2.09859 0.00008 -0.00035 0.00017 -0.00018 2.09841 A4 1.72838 0.00006 -0.00040 -0.00033 -0.00074 1.72765 A5 1.58280 -0.00038 -0.00096 -0.00036 -0.00132 1.58149 A6 2.07460 -0.00012 0.00044 0.00004 0.00049 2.07509 A7 2.08604 0.00033 -0.00011 -0.00020 -0.00032 2.08572 A8 1.76437 0.00011 -0.00140 0.00004 -0.00136 1.76301 A9 1.65335 -0.00017 0.00124 0.00033 0.00158 1.65493 A10 1.48155 -0.00012 -0.00072 0.00013 -0.00059 1.48097 A11 2.07558 0.00043 0.00123 0.00031 0.00153 2.07711 A12 2.01537 -0.00021 -0.00006 0.00015 0.00009 2.01545 A13 1.75907 0.00002 -0.00057 0.00013 -0.00045 1.75862 A14 1.60014 -0.00025 -0.00041 0.00024 -0.00017 1.59996 A15 2.06929 -0.00026 -0.00003 0.00004 0.00002 2.06931 A16 2.07097 0.00035 -0.00046 -0.00013 -0.00059 2.07038 A17 1.75024 0.00069 -0.00055 -0.00035 -0.00089 1.74934 A18 1.69252 -0.00034 0.00106 0.00021 0.00127 1.69379 A19 2.12572 0.00010 0.00132 0.00023 0.00155 2.12727 A20 2.00683 -0.00029 0.00054 0.00009 0.00063 2.00746 A21 2.05681 -0.00024 0.00023 -0.00006 0.00017 2.05698 A22 2.10019 0.00011 -0.00051 0.00024 -0.00027 2.09992 A23 2.10223 0.00013 0.00017 -0.00007 0.00010 2.10233 A24 1.84706 0.00047 -0.00071 0.00039 -0.00033 1.84673 A25 1.89544 -0.00093 0.00134 0.00001 0.00136 1.89680 A26 2.18861 -0.00112 -0.00076 -0.00008 -0.00084 2.18777 A27 1.98477 0.00011 -0.00014 -0.00019 -0.00033 1.98444 A28 1.89654 -0.00009 -0.00037 -0.00017 -0.00057 1.89597 A29 1.88183 0.00005 0.00048 -0.00028 0.00019 1.88202 A30 1.88951 -0.00074 0.00115 0.00028 0.00144 1.89095 A31 2.16586 -0.00100 0.00049 0.00027 0.00076 2.16663 A32 1.88526 0.00011 -0.00022 0.00025 0.00002 1.88528 A33 1.97275 -0.00003 -0.00023 -0.00029 -0.00053 1.97222 A34 1.35423 -0.00194 0.00162 0.00036 0.00198 1.35621 A35 1.91031 0.00004 0.00055 -0.00016 0.00039 1.91070 A36 1.88135 0.00004 0.00017 -0.00013 0.00004 1.88139 A37 1.96250 -0.00013 -0.00015 0.00001 -0.00014 1.96235 A38 1.84758 -0.00002 0.00023 -0.00003 0.00019 1.84777 A39 1.94861 0.00001 -0.00037 0.00018 -0.00019 1.94842 A40 1.90875 0.00005 -0.00040 0.00012 -0.00027 1.90848 A41 1.96068 -0.00016 0.00013 0.00004 0.00017 1.96084 A42 1.90899 0.00005 0.00016 -0.00021 -0.00005 1.90894 A43 1.88729 0.00004 0.00013 -0.00006 0.00007 1.88736 A44 1.94912 0.00003 -0.00010 0.00020 0.00010 1.94921 A45 1.90786 0.00008 -0.00020 0.00009 -0.00010 1.90775 A46 1.84536 -0.00003 -0.00013 -0.00007 -0.00020 1.84515 A47 1.87090 -0.00016 -0.00040 -0.00029 -0.00077 1.87013 A48 1.86932 -0.00011 -0.00045 -0.00013 -0.00065 1.86866 A49 1.87158 0.00015 -0.00048 -0.00001 -0.00055 1.87104 A50 1.92319 0.00009 0.00011 -0.00030 -0.00017 1.92302 A51 1.91590 -0.00022 -0.00014 -0.00004 -0.00016 1.91573 A52 1.91835 0.00011 0.00004 0.00010 0.00016 1.91850 A53 1.91344 -0.00018 -0.00033 0.00028 -0.00004 1.91341 A54 1.92078 0.00004 0.00075 -0.00003 0.00073 1.92150 D1 -1.11826 0.00017 -0.00086 -0.00004 -0.00091 -1.11917 D2 -1.52877 -0.00030 -0.00045 0.00004 -0.00041 -1.52918 D3 -3.00426 0.00004 0.00091 0.00010 0.00101 -3.00325 D4 0.63956 0.00010 0.00033 0.00009 0.00042 0.63998 D5 1.80608 0.00017 -0.00171 0.00065 -0.00107 1.80502 D6 1.39557 -0.00030 -0.00131 0.00074 -0.00056 1.39501 D7 -0.07992 0.00004 0.00006 0.00080 0.00085 -0.07907 D8 -2.71928 0.00010 -0.00052 0.00079 0.00026 -2.71902 D9 0.01423 -0.00004 -0.00002 0.00022 0.00020 0.01443 D10 2.92349 0.00000 -0.00050 0.00072 0.00023 2.92371 D11 -2.91010 -0.00004 0.00073 -0.00044 0.00029 -2.90981 D12 -0.00084 0.00000 0.00025 0.00006 0.00032 -0.00052 D13 0.97728 0.00023 0.00117 0.00030 0.00147 0.97874 D14 3.01079 -0.00008 0.00101 0.00030 0.00129 3.01208 D15 3.10582 0.00016 0.00107 0.00025 0.00132 3.10714 D16 -1.14386 -0.00016 0.00091 0.00025 0.00115 -1.14271 D17 -1.13310 -0.00008 0.00107 0.00049 0.00156 -1.13154 D18 0.90040 -0.00040 0.00091 0.00050 0.00139 0.90180 D19 -0.59351 -0.00008 0.00004 -0.00031 -0.00027 -0.59378 D20 -2.76816 -0.00004 -0.00004 -0.00044 -0.00048 -2.76864 D21 1.51342 -0.00006 -0.00004 -0.00021 -0.00025 1.51316 D22 1.20713 -0.00004 0.00029 -0.00055 -0.00026 1.20687 D23 -0.96753 0.00000 0.00021 -0.00067 -0.00047 -0.96799 D24 -2.96913 -0.00001 0.00021 -0.00045 -0.00024 -2.96937 D25 1.31215 0.00000 -0.00041 -0.00073 -0.00114 1.31101 D26 -0.86251 0.00003 -0.00049 -0.00085 -0.00134 -0.86385 D27 -2.86411 0.00002 -0.00049 -0.00063 -0.00112 -2.86523 D28 3.03394 -0.00004 -0.00066 -0.00030 -0.00096 3.03298 D29 0.85928 -0.00001 -0.00074 -0.00043 -0.00117 0.85811 D30 -1.14233 -0.00002 -0.00074 -0.00020 -0.00094 -1.14326 D31 1.14263 -0.00033 0.00011 -0.00004 0.00007 1.14271 D32 -1.76634 -0.00037 0.00068 -0.00058 0.00010 -1.76625 D33 1.55970 0.00006 0.00047 0.00007 0.00054 1.56024 D34 -1.34927 0.00002 0.00104 -0.00047 0.00057 -1.34871 D35 3.02923 0.00041 -0.00092 -0.00036 -0.00128 3.02795 D36 0.12025 0.00037 -0.00035 -0.00090 -0.00125 0.11900 D37 -0.67567 -0.00005 -0.00064 -0.00032 -0.00097 -0.67664 D38 2.69854 -0.00009 -0.00007 -0.00087 -0.00094 2.69759 D39 -0.99482 0.00003 0.00058 0.00028 0.00085 -0.99397 D40 -3.03036 0.00025 -0.00003 -0.00002 -0.00003 -3.03039 D41 -3.12327 0.00006 0.00098 0.00031 0.00128 -3.12199 D42 1.12437 0.00029 0.00037 0.00001 0.00040 1.12477 D43 1.11716 0.00029 0.00026 0.00023 0.00049 1.11765 D44 -0.91838 0.00052 -0.00035 -0.00006 -0.00039 -0.91877 D45 2.82831 0.00009 0.00077 0.00019 0.00096 2.82927 D46 -1.45315 0.00011 0.00142 0.00000 0.00142 -1.45173 D47 0.65202 0.00013 0.00095 0.00008 0.00102 0.65305 D48 0.97191 0.00017 0.00094 -0.00005 0.00089 0.97280 D49 2.97364 0.00020 0.00158 -0.00024 0.00135 2.97499 D50 -1.20438 0.00022 0.00111 -0.00017 0.00095 -1.20342 D51 0.86974 0.00006 0.00066 -0.00023 0.00044 0.87018 D52 2.87147 0.00008 0.00131 -0.00042 0.00089 2.87236 D53 -1.30654 0.00010 0.00084 -0.00034 0.00050 -1.30605 D54 -0.85711 -0.00036 0.00088 0.00021 0.00109 -0.85602 D55 1.14462 -0.00033 0.00152 0.00002 0.00155 1.14616 D56 -3.03340 -0.00031 0.00105 0.00009 0.00115 -3.03225 D57 0.00629 -0.00015 -0.00075 -0.00035 -0.00110 0.00519 D58 -1.86836 -0.00200 0.00061 0.00011 0.00073 -1.86763 D59 2.04460 -0.00093 0.00074 -0.00004 0.00071 2.04530 D60 1.82124 0.00218 0.00010 0.00023 0.00033 1.82157 D61 -0.05341 0.00034 0.00146 0.00070 0.00216 -0.05125 D62 -2.42364 0.00140 0.00159 0.00055 0.00214 -2.42150 D63 -2.02648 0.00073 -0.00175 -0.00048 -0.00223 -2.02870 D64 2.38206 -0.00112 -0.00039 -0.00001 -0.00041 2.38165 D65 0.01183 -0.00005 -0.00026 -0.00016 -0.00043 0.01141 D66 -1.86907 0.00025 0.00531 0.00057 0.00590 -1.86317 D67 2.65800 -0.00154 0.00311 0.00037 0.00348 2.66148 D68 0.13237 0.00026 0.00498 0.00094 0.00592 0.13829 D69 2.32881 0.00139 -0.00042 -0.00049 -0.00092 2.32789 D70 -0.33121 -0.00033 0.00004 0.00001 0.00006 -0.33116 D71 -1.61708 0.00030 -0.00052 -0.00012 -0.00066 -1.61773 D72 1.88177 -0.00044 -0.00353 -0.00074 -0.00427 1.87751 D73 -0.15155 -0.00017 -0.00458 -0.00069 -0.00526 -0.15681 D74 -2.61508 0.00124 -0.00483 -0.00105 -0.00588 -2.62096 D75 -0.03320 -0.00001 -0.00073 0.00024 -0.00050 -0.03370 D76 2.11914 -0.00004 -0.00050 0.00014 -0.00036 2.11878 D77 -2.12823 -0.00001 -0.00085 0.00023 -0.00062 -2.12885 D78 -2.18827 0.00002 -0.00106 0.00031 -0.00075 -2.18902 D79 -0.03592 -0.00001 -0.00083 0.00021 -0.00062 -0.03655 D80 1.99989 0.00002 -0.00118 0.00030 -0.00088 1.99901 D81 2.05612 -0.00001 -0.00088 0.00017 -0.00071 2.05541 D82 -2.07472 -0.00003 -0.00065 0.00007 -0.00058 -2.07530 D83 -0.03891 0.00000 -0.00099 0.00016 -0.00084 -0.03975 D84 0.23216 0.00035 0.00765 0.00125 0.00889 0.24105 D85 -1.85536 0.00008 0.00782 0.00131 0.00913 -1.84623 D86 2.30969 0.00010 0.00689 0.00156 0.00844 2.31813 D87 -0.22469 -0.00039 -0.00780 -0.00138 -0.00917 -0.23386 D88 1.86592 -0.00013 -0.00792 -0.00169 -0.00961 1.85631 D89 -2.30381 -0.00012 -0.00717 -0.00147 -0.00864 -2.31244 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.017422 0.001800 NO RMS Displacement 0.002193 0.001200 NO Predicted change in Energy=-1.668085D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.135987 -0.617923 -0.677697 2 6 0 -1.188319 -1.351586 0.049038 3 6 0 -1.077522 1.358042 0.171142 4 6 0 -2.088362 0.772470 -0.610582 5 6 0 0.710073 -0.662258 -1.039392 6 1 0 0.455160 -1.231676 -1.920077 7 6 0 0.714227 0.748429 -0.950476 8 1 0 0.503120 1.408858 -1.779170 9 1 0 -0.961831 2.440857 0.146868 10 1 0 -1.132265 -2.429142 -0.097171 11 6 0 -0.704659 0.701577 1.489084 12 1 0 0.276224 1.065805 1.813953 13 1 0 -1.419400 1.044933 2.249204 14 6 0 -0.742563 -0.854020 1.410211 15 1 0 0.229160 -1.295815 1.658468 16 1 0 -1.445505 -1.238947 2.162224 17 8 0 1.841473 1.131992 -0.220387 18 8 0 1.817411 -1.153486 -0.357550 19 6 0 2.415125 -0.051650 0.317395 20 1 0 2.209903 -0.116632 1.395110 21 1 0 3.497395 -0.053409 0.139096 22 1 0 -2.751885 -1.109517 -1.428417 23 1 0 -2.665664 1.376104 -1.307897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401599 0.000000 3 C 2.396938 2.714640 0.000000 4 C 1.392826 2.399331 1.405625 0.000000 5 C 2.869294 2.294285 2.956772 3.173887 0.000000 6 H 2.938408 2.567648 3.664553 3.492976 1.079270 7 C 3.172545 3.004791 2.200004 2.823226 1.413492 8 H 3.505135 3.717978 2.510922 2.913137 2.208987 9 H 3.378562 3.800460 1.089249 2.150887 3.719113 10 H 2.150578 1.088874 3.797071 3.380537 2.721004 11 C 2.912854 2.554043 1.518863 2.515602 3.202296 12 H 3.855129 3.332205 2.148688 3.399364 3.363926 13 H 3.441705 3.261508 2.129146 2.949597 4.273642 14 C 2.521256 1.516266 2.557481 2.922371 2.854378 15 H 3.392805 2.145372 3.310968 3.846725 2.812671 16 H 2.987907 2.131757 3.293049 3.485329 3.902490 17 O 4.369384 3.926880 2.953798 3.965489 2.273800 18 O 4.002334 3.039567 3.868840 4.362155 1.390112 19 C 4.692919 3.840138 3.769245 4.671371 2.262944 20 H 4.840928 3.858100 3.805250 4.825804 2.911013 21 H 5.720212 4.863054 4.787806 5.696031 3.086858 22 H 1.088382 2.164765 3.383922 2.156617 3.512340 23 H 2.157278 3.385869 2.170271 1.088071 3.952545 6 7 8 9 10 6 H 0.000000 7 C 2.219923 0.000000 8 H 2.644725 1.080494 0.000000 9 H 4.446080 2.622527 2.630728 0.000000 10 H 2.697560 3.772879 4.498205 4.879087 0.000000 11 C 4.087178 2.822566 3.555342 2.211962 3.535597 12 H 4.387871 2.816849 3.616587 2.490526 4.225031 13 H 5.106841 3.857231 4.478429 2.564720 4.202037 14 C 3.559211 3.203579 4.104204 3.535581 2.214740 15 H 3.586248 3.349747 4.382655 4.203107 2.494028 16 H 4.503084 4.278201 5.132504 4.223335 2.572848 17 O 3.224552 1.396722 2.073077 3.115529 4.641117 18 O 2.074448 2.277248 3.211537 4.571425 3.224233 19 C 3.200032 2.267306 3.191305 4.200656 4.290490 20 H 3.913172 2.913272 3.913602 4.261309 4.329514 21 H 3.857940 3.094533 3.844951 5.109416 5.209000 22 H 3.246812 3.961606 4.130412 4.276795 2.477255 23 H 4.112763 3.456209 3.203804 2.480542 4.277507 11 12 13 14 15 11 C 0.000000 12 H 1.095597 0.000000 13 H 1.098422 1.750720 0.000000 14 C 1.558056 2.210579 2.183585 0.000000 15 H 2.211398 2.367200 2.923323 1.095928 0.000000 16 H 2.183484 2.897848 2.285684 1.099009 1.749716 17 O 3.096826 2.567669 4.091424 3.644219 3.467549 18 O 3.634852 3.466400 4.701612 3.125399 2.570433 19 C 3.416615 2.839593 4.431474 3.436428 2.850415 20 H 3.028690 2.304929 3.905195 3.043193 2.320166 21 H 4.477692 3.799175 5.462032 4.498217 3.812273 22 H 3.997875 4.941096 4.465654 3.487186 4.295369 23 H 3.481900 4.300806 3.783625 4.007478 4.931376 16 17 18 19 20 16 H 0.000000 17 O 4.701320 0.000000 18 O 4.123491 2.289717 0.000000 19 C 4.440443 1.421019 1.423677 0.000000 20 H 3.900008 2.074761 2.073869 1.099004 0.000000 21 H 5.470906 2.067966 2.068616 1.096860 1.799780 22 H 3.823099 5.251917 4.693309 5.555622 5.794607 23 H 4.513205 4.642903 5.234495 5.522180 5.771105 21 22 23 21 H 0.000000 22 H 6.528856 0.000000 23 H 6.490038 2.490034 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 -2.117067 -0.645529 -0.755564 2 6 0 -1.199537 -1.357878 0.028768 3 6 0 -1.110771 1.354357 0.100670 4 6 0 -2.080943 0.746227 -0.714639 5 6 0 0.742861 -0.677358 -0.984999 6 1 0 0.532266 -1.266077 -1.864707 7 6 0 0.734434 0.734823 -0.924714 8 1 0 0.557811 1.377021 -1.775509 9 1 0 -1.000592 2.437244 0.059712 10 1 0 -1.130326 -2.437734 -0.092748 11 6 0 -0.795156 0.727055 1.447453 12 1 0 0.167492 1.104522 1.809612 13 1 0 -1.546247 1.080617 2.166750 14 6 0 -0.820035 -0.830036 1.398594 15 1 0 0.141839 -1.260010 1.700221 16 1 0 -1.554590 -1.204674 2.125159 17 8 0 1.824481 1.140762 -0.151510 18 8 0 1.820503 -1.147120 -0.243093 19 6 0 2.379819 -0.027850 0.436064 20 1 0 2.125501 -0.072629 1.504300 21 1 0 3.469152 -0.025674 0.307803 22 1 0 -2.694719 -1.156341 -1.523656 23 1 0 -2.629083 1.331736 -1.449909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9104843 1.0196293 0.9572869 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 651.4405397667 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\Exo Frozen TS B3LYP opt to minimum ex2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000845 0.000434 -0.000132 Ang= 0.11 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) = -500.490060744 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0095 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 0.000040746 0.000080682 -0.000062011 2 6 0.009602770 0.003383705 -0.005435794 3 6 0.009077243 -0.003118807 -0.005711443 4 6 -0.000018607 -0.000044552 -0.000030411 5 6 -0.009676188 -0.003349033 0.005466739 6 1 0.000003536 0.000020892 -0.000006898 7 6 -0.008994851 0.003061098 0.005644060 8 1 -0.000020394 0.000023908 0.000035993 9 1 0.000024321 -0.000006898 -0.000026486 10 1 -0.000020294 0.000002793 0.000010744 11 6 -0.000000748 -0.000026489 0.000015976 12 1 -0.000003518 0.000002521 0.000001679 13 1 0.000006147 0.000003962 0.000000632 14 6 -0.000014419 0.000031502 0.000006828 15 1 -0.000001108 -0.000006934 0.000008742 16 1 -0.000002630 0.000003261 -0.000002104 17 8 -0.000022331 0.000017136 -0.000028315 18 8 0.000067270 -0.000018740 0.000057430 19 6 -0.000003307 -0.000043330 0.000011772 20 1 0.000004614 -0.000006651 -0.000009295 21 1 -0.000005232 -0.000006088 -0.000005335 22 1 -0.000025449 -0.000014409 0.000028841 23 1 -0.000017571 0.000010472 0.000028657 ------------------------------------------------------------------- Cartesian Forces: Max 0.009676188 RMS 0.002731604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008141344 RMS 0.001003279 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -1.86D-06 DEPred=-1.67D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.83D-02 DXNew= 1.6112D+00 8.4919D-02 Trust test= 1.12D+00 RLast= 2.83D-02 DXMaxT set to 9.58D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00273 0.00615 0.00813 0.01247 0.01836 Eigenvalues --- 0.02058 0.02181 0.02478 0.02889 0.03311 Eigenvalues --- 0.03687 0.04283 0.04519 0.04642 0.04858 Eigenvalues --- 0.05144 0.05834 0.06770 0.07085 0.07200 Eigenvalues --- 0.07620 0.07854 0.08064 0.08519 0.08855 Eigenvalues --- 0.09655 0.09876 0.10560 0.11471 0.11669 Eigenvalues --- 0.11756 0.12316 0.12742 0.14813 0.15658 Eigenvalues --- 0.15809 0.19474 0.20708 0.26223 0.28813 Eigenvalues --- 0.29815 0.31265 0.31808 0.31960 0.32436 Eigenvalues --- 0.32478 0.32572 0.32728 0.33227 0.33890 Eigenvalues --- 0.34795 0.34861 0.35288 0.35383 0.36279 Eigenvalues --- 0.36525 0.40887 0.42332 0.45651 0.46120 Eigenvalues --- 0.490511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.51598792D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38402 -0.50360 -0.10115 0.32083 -0.10009 Iteration 1 RMS(Cart)= 0.00041144 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000320 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64864 -0.00012 0.00002 0.00007 0.00009 2.64873 R2 2.63206 -0.00044 -0.00003 -0.00006 -0.00009 2.63197 R3 2.05674 0.00000 -0.00001 0.00001 0.00000 2.05675 R4 4.33557 -0.00814 0.00000 0.00000 0.00000 4.33557 R5 4.85215 -0.00339 0.00096 -0.00018 0.00079 4.85294 R6 2.05767 0.00000 -0.00002 -0.00001 -0.00002 2.05765 R7 2.86533 -0.00023 -0.00008 0.00005 -0.00002 2.86530 R8 2.65625 -0.00021 0.00001 0.00005 0.00006 2.65631 R9 4.15740 -0.00701 0.00000 0.00000 -0.00001 4.15740 R10 4.74495 -0.00259 -0.00054 -0.00035 -0.00089 4.74407 R11 2.05838 0.00042 -0.00001 0.00000 -0.00001 2.05837 R12 2.87024 -0.00018 -0.00002 0.00005 0.00003 2.87026 R13 2.05616 0.00000 0.00000 -0.00001 -0.00001 2.05615 R14 2.03953 0.00131 -0.00006 0.00010 0.00004 2.03956 R15 2.67111 0.00061 -0.00014 0.00001 -0.00013 2.67098 R16 2.62693 -0.00001 0.00011 0.00016 0.00026 2.62719 R17 2.04184 0.00111 -0.00009 0.00007 -0.00002 2.04182 R18 2.63942 -0.00013 -0.00010 0.00001 -0.00009 2.63933 R19 4.97136 -0.00136 -0.00154 -0.00073 -0.00226 4.96909 R20 2.07038 0.00000 0.00000 0.00000 0.00000 2.07038 R21 2.07572 0.00000 0.00001 -0.00002 -0.00001 2.07571 R22 2.94430 -0.00059 -0.00004 -0.00001 -0.00005 2.94425 R23 2.07100 0.00000 0.00003 0.00000 0.00002 2.07103 R24 2.07683 0.00000 0.00004 -0.00003 0.00000 2.07683 R25 2.68534 0.00029 0.00010 0.00007 0.00017 2.68551 R26 2.69036 0.00021 0.00008 -0.00016 -0.00008 2.69028 R27 2.07682 -0.00001 -0.00009 0.00004 -0.00005 2.07677 R28 2.07277 0.00000 -0.00002 0.00001 -0.00001 2.07276 A1 2.06511 -0.00017 0.00000 0.00002 0.00002 2.06513 A2 2.09882 0.00007 0.00005 -0.00004 0.00001 2.09883 A3 2.09841 0.00010 0.00004 0.00007 0.00011 2.09852 A4 1.72765 0.00007 -0.00016 -0.00007 -0.00023 1.72741 A5 1.58149 -0.00037 -0.00023 -0.00017 -0.00040 1.58109 A6 2.07509 -0.00015 0.00009 -0.00006 0.00002 2.07512 A7 2.08572 0.00036 -0.00008 -0.00003 -0.00011 2.08561 A8 1.76301 0.00015 -0.00005 0.00012 0.00007 1.76308 A9 1.65493 -0.00020 0.00011 0.00006 0.00017 1.65510 A10 1.48097 -0.00010 0.00013 0.00014 0.00027 1.48124 A11 2.07711 0.00040 0.00004 0.00013 0.00017 2.07727 A12 2.01545 -0.00021 0.00004 0.00004 0.00008 2.01554 A13 1.75862 0.00003 0.00022 0.00012 0.00034 1.75896 A14 1.59996 -0.00026 0.00046 0.00012 0.00059 1.60055 A15 2.06931 -0.00026 0.00004 -0.00003 0.00001 2.06932 A16 2.07038 0.00038 -0.00011 0.00003 -0.00008 2.07029 A17 1.74934 0.00070 -0.00030 -0.00014 -0.00044 1.74890 A18 1.69379 -0.00037 0.00002 -0.00001 0.00002 1.69381 A19 2.12727 0.00009 0.00000 0.00004 0.00004 2.12730 A20 2.00746 -0.00031 0.00010 0.00001 0.00011 2.00757 A21 2.05698 -0.00026 0.00001 -0.00004 -0.00003 2.05694 A22 2.09992 0.00014 0.00005 0.00007 0.00012 2.10005 A23 2.10233 0.00012 0.00003 0.00000 0.00003 2.10236 A24 1.84673 0.00048 0.00021 0.00017 0.00038 1.84711 A25 1.89680 -0.00093 -0.00046 -0.00003 -0.00049 1.89631 A26 2.18777 -0.00110 -0.00013 -0.00009 -0.00022 2.18755 A27 1.98444 0.00008 -0.00008 0.00004 -0.00004 1.98440 A28 1.89597 -0.00007 -0.00004 0.00003 -0.00001 1.89597 A29 1.88202 0.00005 -0.00017 -0.00019 -0.00036 1.88166 A30 1.89095 -0.00072 -0.00014 0.00020 0.00005 1.89100 A31 2.16663 -0.00103 0.00036 0.00010 0.00046 2.16708 A32 1.88528 0.00010 0.00019 -0.00011 0.00009 1.88537 A33 1.97222 0.00000 -0.00012 0.00020 0.00008 1.97230 A34 1.35621 -0.00197 0.00045 0.00020 0.00066 1.35687 A35 1.91070 0.00004 0.00007 0.00000 0.00006 1.91076 A36 1.88139 0.00004 -0.00003 0.00001 -0.00002 1.88137 A37 1.96235 -0.00014 -0.00003 0.00000 -0.00004 1.96232 A38 1.84777 -0.00003 -0.00001 0.00000 -0.00001 1.84776 A39 1.94842 0.00003 0.00006 -0.00004 0.00002 1.94844 A40 1.90848 0.00006 -0.00005 0.00004 -0.00001 1.90846 A41 1.96084 -0.00018 0.00006 -0.00002 0.00004 1.96088 A42 1.90894 0.00007 -0.00002 0.00007 0.00005 1.90898 A43 1.88736 0.00004 -0.00001 -0.00006 -0.00007 1.88729 A44 1.94921 0.00004 0.00010 -0.00004 0.00006 1.94927 A45 1.90775 0.00007 -0.00004 0.00002 -0.00003 1.90773 A46 1.84515 -0.00003 -0.00009 0.00004 -0.00006 1.84510 A47 1.87013 -0.00016 -0.00004 0.00008 0.00006 1.87019 A48 1.86866 -0.00010 -0.00001 -0.00002 -0.00001 1.86866 A49 1.87104 0.00014 0.00006 -0.00004 0.00003 1.87107 A50 1.92302 0.00013 -0.00015 0.00017 0.00002 1.92304 A51 1.91573 -0.00019 -0.00007 0.00007 -0.00001 1.91573 A52 1.91850 0.00010 -0.00004 0.00001 -0.00003 1.91847 A53 1.91341 -0.00019 0.00003 -0.00011 -0.00008 1.91332 A54 1.92150 0.00000 0.00017 -0.00009 0.00007 1.92158 D1 -1.11917 0.00019 -0.00004 0.00005 0.00001 -1.11915 D2 -1.52918 -0.00028 0.00011 0.00005 0.00016 -1.52902 D3 -3.00325 0.00003 0.00009 -0.00003 0.00007 -3.00319 D4 0.63998 0.00009 -0.00003 0.00008 0.00004 0.64003 D5 1.80502 0.00019 0.00047 0.00031 0.00078 1.80580 D6 1.39501 -0.00028 0.00063 0.00030 0.00093 1.39593 D7 -0.07907 0.00003 0.00061 0.00023 0.00084 -0.07823 D8 -2.71902 0.00009 0.00048 0.00033 0.00081 -2.71821 D9 0.01443 -0.00004 0.00015 0.00001 0.00016 0.01459 D10 2.92371 -0.00001 0.00058 0.00016 0.00074 2.92446 D11 -2.90981 -0.00003 -0.00037 -0.00023 -0.00060 -2.91041 D12 -0.00052 0.00000 0.00007 -0.00008 -0.00001 -0.00053 D13 0.97874 0.00022 0.00043 0.00013 0.00055 0.97930 D14 3.01208 -0.00007 0.00026 0.00023 0.00050 3.01258 D15 3.10714 0.00013 0.00045 0.00007 0.00052 3.10767 D16 -1.14271 -0.00016 0.00029 0.00018 0.00048 -1.14223 D17 -1.13154 -0.00011 0.00051 0.00016 0.00067 -1.13087 D18 0.90180 -0.00040 0.00035 0.00027 0.00062 0.90242 D19 -0.59378 -0.00007 0.00000 -0.00015 -0.00015 -0.59393 D20 -2.76864 -0.00004 -0.00015 -0.00013 -0.00029 -2.76893 D21 1.51316 -0.00006 -0.00003 -0.00018 -0.00021 1.51296 D22 1.20687 -0.00004 -0.00014 -0.00020 -0.00034 1.20653 D23 -0.96799 -0.00001 -0.00029 -0.00018 -0.00048 -0.96847 D24 -2.96937 -0.00003 -0.00016 -0.00023 -0.00040 -2.96977 D25 1.31101 0.00001 -0.00035 -0.00030 -0.00065 1.31036 D26 -0.86385 0.00004 -0.00051 -0.00029 -0.00079 -0.86464 D27 -2.86523 0.00002 -0.00038 -0.00034 -0.00071 -2.86594 D28 3.03298 -0.00002 -0.00014 -0.00002 -0.00016 3.03282 D29 0.85811 0.00001 -0.00029 0.00000 -0.00030 0.85782 D30 -1.14326 -0.00001 -0.00016 -0.00005 -0.00021 -1.14348 D31 1.14271 -0.00033 -0.00012 0.00005 -0.00007 1.14264 D32 -1.76625 -0.00037 -0.00056 -0.00011 -0.00067 -1.76691 D33 1.56024 0.00005 0.00003 0.00012 0.00015 1.56039 D34 -1.34871 0.00002 -0.00041 -0.00004 -0.00045 -1.34916 D35 3.02795 0.00043 -0.00033 -0.00005 -0.00038 3.02757 D36 0.11900 0.00039 -0.00077 -0.00021 -0.00098 0.11802 D37 -0.67664 -0.00004 -0.00025 -0.00003 -0.00027 -0.67691 D38 2.69759 -0.00008 -0.00069 -0.00019 -0.00087 2.69672 D39 -0.99397 0.00001 0.00049 0.00012 0.00061 -0.99336 D40 -3.03039 0.00025 0.00043 0.00025 0.00068 -3.02971 D41 -3.12199 0.00005 0.00048 0.00016 0.00064 -3.12136 D42 1.12477 0.00029 0.00041 0.00029 0.00070 1.12547 D43 1.11765 0.00031 0.00043 0.00018 0.00062 1.11827 D44 -0.91877 0.00055 0.00037 0.00031 0.00068 -0.91809 D45 2.82927 0.00010 0.00030 -0.00011 0.00019 2.82946 D46 -1.45173 0.00011 0.00031 -0.00011 0.00020 -1.45153 D47 0.65305 0.00013 0.00020 -0.00005 0.00015 0.65319 D48 0.97280 0.00017 0.00006 -0.00026 -0.00020 0.97260 D49 2.97499 0.00019 0.00007 -0.00026 -0.00019 2.97479 D50 -1.20342 0.00020 -0.00004 -0.00020 -0.00024 -1.20366 D51 0.87018 0.00006 -0.00027 -0.00034 -0.00061 0.86957 D52 2.87236 0.00008 -0.00026 -0.00034 -0.00060 2.87176 D53 -1.30605 0.00009 -0.00037 -0.00029 -0.00065 -1.30670 D54 -0.85602 -0.00035 0.00036 -0.00010 0.00026 -0.85576 D55 1.14616 -0.00034 0.00037 -0.00010 0.00027 1.14643 D56 -3.03225 -0.00032 0.00026 -0.00004 0.00022 -3.03203 D57 0.00519 -0.00015 -0.00050 -0.00017 -0.00066 0.00453 D58 -1.86763 -0.00200 -0.00019 0.00021 0.00003 -1.86761 D59 2.04530 -0.00092 -0.00065 -0.00009 -0.00075 2.04456 D60 1.82157 0.00218 0.00032 -0.00023 0.00009 1.82166 D61 -0.05125 0.00033 0.00063 0.00016 0.00078 -0.05047 D62 -2.42150 0.00141 0.00016 -0.00015 0.00001 -2.42150 D63 -2.02870 0.00072 -0.00005 -0.00023 -0.00028 -2.02899 D64 2.38165 -0.00113 0.00025 0.00015 0.00041 2.38206 D65 0.01141 -0.00005 -0.00021 -0.00016 -0.00037 0.01104 D66 -1.86317 0.00021 -0.00030 0.00009 -0.00022 -1.86339 D67 2.66148 -0.00154 -0.00067 0.00023 -0.00044 2.66104 D68 0.13829 0.00025 -0.00032 0.00029 -0.00003 0.13826 D69 2.32789 0.00140 -0.00039 -0.00036 -0.00075 2.32714 D70 -0.33116 -0.00034 0.00010 -0.00001 0.00009 -0.33107 D71 -1.61773 0.00028 0.00022 -0.00015 0.00007 -1.61767 D72 1.87751 -0.00043 0.00048 -0.00021 0.00027 1.87778 D73 -0.15681 -0.00016 0.00066 -0.00003 0.00063 -0.15618 D74 -2.62096 0.00129 0.00004 -0.00027 -0.00024 -2.62119 D75 -0.03370 -0.00001 -0.00008 0.00015 0.00006 -0.03364 D76 2.11878 -0.00003 0.00001 0.00019 0.00020 2.11897 D77 -2.12885 0.00000 -0.00008 0.00022 0.00014 -2.12871 D78 -2.18902 0.00002 -0.00019 0.00018 0.00000 -2.18903 D79 -0.03655 0.00000 -0.00009 0.00022 0.00013 -0.03642 D80 1.99901 0.00002 -0.00018 0.00026 0.00008 1.99908 D81 2.05541 -0.00001 -0.00018 0.00018 0.00001 2.05541 D82 -2.07530 -0.00003 -0.00008 0.00022 0.00014 -2.07516 D83 -0.03975 0.00000 -0.00017 0.00026 0.00009 -0.03966 D84 0.24105 0.00034 -0.00086 0.00022 -0.00064 0.24041 D85 -1.84623 0.00005 -0.00077 0.00014 -0.00063 -1.84686 D86 2.31813 0.00009 -0.00083 0.00010 -0.00073 2.31740 D87 -0.23386 -0.00038 0.00072 -0.00029 0.00043 -0.23343 D88 1.85631 -0.00007 0.00056 -0.00011 0.00045 1.85676 D89 -2.31244 -0.00012 0.00076 -0.00029 0.00047 -2.31197 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001767 0.001800 YES RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-1.719942D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4016 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3928 -DE/DX = -0.0004 ! ! R3 R(1,22) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,5) 2.2943 -DE/DX = -0.0081 ! ! R5 R(2,6) 2.5676 -DE/DX = -0.0034 ! ! R6 R(2,10) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,14) 1.5163 -DE/DX = -0.0002 ! ! R8 R(3,4) 1.4056 -DE/DX = -0.0002 ! ! R9 R(3,7) 2.2 -DE/DX = -0.007 ! ! R10 R(3,8) 2.5109 -DE/DX = -0.0026 ! ! R11 R(3,9) 1.0892 -DE/DX = 0.0004 ! ! R12 R(3,11) 1.5189 -DE/DX = -0.0002 ! ! R13 R(4,23) 1.0881 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0793 -DE/DX = 0.0013 ! ! R15 R(5,7) 1.4135 -DE/DX = 0.0006 ! ! R16 R(5,18) 1.3901 -DE/DX = 0.0 ! ! R17 R(7,8) 1.0805 -DE/DX = 0.0011 ! ! R18 R(7,17) 1.3967 -DE/DX = -0.0001 ! ! R19 R(8,9) 2.6307 -DE/DX = -0.0014 ! ! R20 R(11,12) 1.0956 -DE/DX = 0.0 ! ! R21 R(11,13) 1.0984 -DE/DX = 0.0 ! ! R22 R(11,14) 1.5581 -DE/DX = -0.0006 ! ! R23 R(14,15) 1.0959 -DE/DX = 0.0 ! ! R24 R(14,16) 1.099 -DE/DX = 0.0 ! ! R25 R(17,19) 1.421 -DE/DX = 0.0003 ! ! R26 R(18,19) 1.4237 -DE/DX = 0.0002 ! ! R27 R(19,20) 1.099 -DE/DX = 0.0 ! ! R28 R(19,21) 1.0969 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.3222 -DE/DX = -0.0002 ! ! A2 A(2,1,22) 120.2535 -DE/DX = 0.0001 ! ! A3 A(4,1,22) 120.23 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 98.9868 -DE/DX = 0.0001 ! ! A5 A(1,2,6) 90.6125 -DE/DX = -0.0004 ! ! A6 A(1,2,10) 118.8941 -DE/DX = -0.0001 ! ! A7 A(1,2,14) 119.503 -DE/DX = 0.0004 ! ! A8 A(5,2,10) 101.0131 -DE/DX = 0.0001 ! ! A9 A(5,2,14) 94.8205 -DE/DX = -0.0002 ! ! A10 A(6,2,10) 84.8531 -DE/DX = -0.0001 ! ! A11 A(6,2,14) 119.0096 -DE/DX = 0.0004 ! ! A12 A(10,2,14) 115.4769 -DE/DX = -0.0002 ! ! A13 A(4,3,7) 100.7613 -DE/DX = 0.0 ! ! A14 A(4,3,8) 91.6711 -DE/DX = -0.0003 ! ! A15 A(4,3,9) 118.5626 -DE/DX = -0.0003 ! ! A16 A(4,3,11) 118.6238 -DE/DX = 0.0004 ! ! A17 A(7,3,9) 100.2298 -DE/DX = 0.0007 ! ! A18 A(7,3,11) 97.0472 -DE/DX = -0.0004 ! ! A19 A(8,3,11) 121.8834 -DE/DX = 0.0001 ! ! A20 A(9,3,11) 115.019 -DE/DX = -0.0003 ! ! A21 A(1,4,3) 117.8561 -DE/DX = -0.0003 ! ! A22 A(1,4,23) 120.3168 -DE/DX = 0.0001 ! ! A23 A(3,4,23) 120.4547 -DE/DX = 0.0001 ! ! A24 A(2,5,7) 105.8099 -DE/DX = 0.0005 ! ! A25 A(2,5,18) 108.6786 -DE/DX = -0.0009 ! ! A26 A(6,5,7) 125.3502 -DE/DX = -0.0011 ! ! A27 A(6,5,18) 113.7002 -DE/DX = 0.0001 ! ! A28 A(7,5,18) 108.6313 -DE/DX = -0.0001 ! ! A29 A(3,7,5) 107.8318 -DE/DX = 0.0001 ! ! A30 A(3,7,17) 108.3433 -DE/DX = -0.0007 ! ! A31 A(5,7,8) 124.1385 -DE/DX = -0.001 ! ! A32 A(5,7,17) 108.0185 -DE/DX = 0.0001 ! ! A33 A(8,7,17) 113.0001 -DE/DX = 0.0 ! ! A34 A(7,8,9) 77.7054 -DE/DX = -0.002 ! ! A35 A(3,11,12) 109.475 -DE/DX = 0.0 ! ! A36 A(3,11,13) 107.7958 -DE/DX = 0.0 ! ! A37 A(3,11,14) 112.4345 -DE/DX = -0.0001 ! ! A38 A(12,11,13) 105.8697 -DE/DX = 0.0 ! ! A39 A(12,11,14) 111.6363 -DE/DX = 0.0 ! ! A40 A(13,11,14) 109.3476 -DE/DX = 0.0001 ! ! A41 A(2,14,11) 112.348 -DE/DX = -0.0002 ! ! A42 A(2,14,15) 109.3741 -DE/DX = 0.0001 ! ! A43 A(2,14,16) 108.1378 -DE/DX = 0.0 ! ! A44 A(11,14,15) 111.6817 -DE/DX = 0.0 ! ! A45 A(11,14,16) 109.3062 -DE/DX = 0.0001 ! ! A46 A(15,14,16) 105.7194 -DE/DX = 0.0 ! ! A47 A(7,17,19) 107.1505 -DE/DX = -0.0002 ! ! A48 A(5,18,19) 107.0666 -DE/DX = -0.0001 ! ! A49 A(17,19,18) 107.2026 -DE/DX = 0.0001 ! ! A50 A(17,19,20) 110.1809 -DE/DX = 0.0001 ! ! A51 A(17,19,21) 109.7635 -DE/DX = -0.0002 ! ! A52 A(18,19,20) 109.9221 -DE/DX = 0.0001 ! ! A53 A(18,19,21) 109.6302 -DE/DX = -0.0002 ! ! A54 A(20,19,21) 110.094 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -64.1236 -DE/DX = 0.0002 ! ! D2 D(4,1,2,6) -87.6155 -DE/DX = -0.0003 ! ! D3 D(4,1,2,10) -172.0737 -DE/DX = 0.0 ! ! D4 D(4,1,2,14) 36.6683 -DE/DX = 0.0001 ! ! D5 D(22,1,2,5) 103.4199 -DE/DX = 0.0002 ! ! D6 D(22,1,2,6) 79.928 -DE/DX = -0.0003 ! ! D7 D(22,1,2,10) -4.5302 -DE/DX = 0.0 ! ! D8 D(22,1,2,14) -155.7882 -DE/DX = 0.0001 ! ! D9 D(2,1,4,3) 0.8267 -DE/DX = 0.0 ! ! D10 D(2,1,4,23) 167.5165 -DE/DX = 0.0 ! ! D11 D(22,1,4,3) -166.7198 -DE/DX = 0.0 ! ! D12 D(22,1,4,23) -0.0301 -DE/DX = 0.0 ! ! D13 D(1,2,5,7) 56.0779 -DE/DX = 0.0002 ! ! D14 D(1,2,5,18) 172.5795 -DE/DX = -0.0001 ! ! D15 D(10,2,5,7) 178.0261 -DE/DX = 0.0001 ! ! D16 D(10,2,5,18) -65.4722 -DE/DX = -0.0002 ! ! D17 D(14,2,5,7) -64.8326 -DE/DX = -0.0001 ! ! D18 D(14,2,5,18) 51.6691 -DE/DX = -0.0004 ! ! D19 D(1,2,14,11) -34.0211 -DE/DX = -0.0001 ! ! D20 D(1,2,14,15) -158.6316 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) 86.6978 -DE/DX = -0.0001 ! ! D22 D(5,2,14,11) 69.1486 -DE/DX = 0.0 ! ! D23 D(5,2,14,15) -55.4619 -DE/DX = 0.0 ! ! D24 D(5,2,14,16) -170.1324 -DE/DX = 0.0 ! ! D25 D(6,2,14,11) 75.1155 -DE/DX = 0.0 ! ! D26 D(6,2,14,15) -49.495 -DE/DX = 0.0 ! ! D27 D(6,2,14,16) -164.1655 -DE/DX = 0.0 ! ! D28 D(10,2,14,11) 173.7768 -DE/DX = 0.0 ! ! D29 D(10,2,14,15) 49.1663 -DE/DX = 0.0 ! ! D30 D(10,2,14,16) -65.5042 -DE/DX = 0.0 ! ! D31 D(7,3,4,1) 65.4723 -DE/DX = -0.0003 ! ! D32 D(7,3,4,23) -101.1984 -DE/DX = -0.0004 ! ! D33 D(8,3,4,1) 89.3953 -DE/DX = 0.0001 ! ! D34 D(8,3,4,23) -77.2753 -DE/DX = 0.0 ! ! D35 D(9,3,4,1) 173.4887 -DE/DX = 0.0004 ! ! D36 D(9,3,4,23) 6.818 -DE/DX = 0.0004 ! ! D37 D(11,3,4,1) -38.7686 -DE/DX = 0.0 ! ! D38 D(11,3,4,23) 154.5608 -DE/DX = -0.0001 ! ! D39 D(4,3,7,5) -56.9501 -DE/DX = 0.0 ! ! D40 D(4,3,7,17) -173.6285 -DE/DX = 0.0003 ! ! D41 D(9,3,7,5) -178.8771 -DE/DX = 0.0 ! ! D42 D(9,3,7,17) 64.4445 -DE/DX = 0.0003 ! ! D43 D(11,3,7,5) 64.0367 -DE/DX = 0.0003 ! ! D44 D(11,3,7,17) -52.6417 -DE/DX = 0.0006 ! ! D45 D(4,3,11,12) 162.1054 -DE/DX = 0.0001 ! ! D46 D(4,3,11,13) -83.1781 -DE/DX = 0.0001 ! ! D47 D(4,3,11,14) 37.4168 -DE/DX = 0.0001 ! ! D48 D(7,3,11,12) 55.7376 -DE/DX = 0.0002 ! ! D49 D(7,3,11,13) 170.4542 -DE/DX = 0.0002 ! ! D50 D(7,3,11,14) -68.951 -DE/DX = 0.0002 ! ! D51 D(8,3,11,12) 49.8577 -DE/DX = 0.0001 ! ! D52 D(8,3,11,13) 164.5742 -DE/DX = 0.0001 ! ! D53 D(8,3,11,14) -74.8309 -DE/DX = 0.0001 ! ! D54 D(9,3,11,12) -49.0463 -DE/DX = -0.0004 ! ! D55 D(9,3,11,13) 65.6703 -DE/DX = -0.0003 ! ! D56 D(9,3,11,14) -173.7349 -DE/DX = -0.0003 ! ! D57 D(2,5,7,3) 0.2975 -DE/DX = -0.0001 ! ! D58 D(2,5,7,8) -107.0075 -DE/DX = -0.002 ! ! D59 D(2,5,7,17) 117.1872 -DE/DX = -0.0009 ! ! D60 D(6,5,7,3) 104.3684 -DE/DX = 0.0022 ! ! D61 D(6,5,7,8) -2.9367 -DE/DX = 0.0003 ! ! D62 D(6,5,7,17) -138.7419 -DE/DX = 0.0014 ! ! D63 D(18,5,7,3) -116.2362 -DE/DX = 0.0007 ! ! D64 D(18,5,7,8) 136.4588 -DE/DX = -0.0011 ! ! D65 D(18,5,7,17) 0.6536 -DE/DX = 0.0 ! ! D66 D(2,5,18,19) -106.752 -DE/DX = 0.0002 ! ! D67 D(6,5,18,19) 152.4915 -DE/DX = -0.0015 ! ! D68 D(7,5,18,19) 7.9234 -DE/DX = 0.0002 ! ! D69 D(5,7,8,9) 133.3784 -DE/DX = 0.0014 ! ! D70 D(9,7,8,3) -18.9738 -DE/DX = -0.0003 ! ! D71 D(17,7,8,9) -92.6894 -DE/DX = 0.0003 ! ! D72 D(3,7,17,19) 107.5733 -DE/DX = -0.0004 ! ! D73 D(5,7,17,19) -8.9846 -DE/DX = -0.0002 ! ! D74 D(8,7,17,19) -150.1697 -DE/DX = 0.0013 ! ! D75 D(3,11,14,2) -1.9309 -DE/DX = 0.0 ! ! D76 D(3,11,14,15) 121.397 -DE/DX = 0.0 ! ! D77 D(3,11,14,16) -121.9744 -DE/DX = 0.0 ! ! D78 D(12,11,14,2) -125.4219 -DE/DX = 0.0 ! ! D79 D(12,11,14,15) -2.0939 -DE/DX = 0.0 ! ! D80 D(12,11,14,16) 114.5346 -DE/DX = 0.0 ! ! D81 D(13,11,14,2) 117.7662 -DE/DX = 0.0 ! ! D82 D(13,11,14,15) -118.9059 -DE/DX = 0.0 ! ! D83 D(13,11,14,16) -2.2773 -DE/DX = 0.0 ! ! D84 D(7,17,19,18) 13.8112 -DE/DX = 0.0003 ! ! D85 D(7,17,19,20) -105.7811 -DE/DX = 0.0001 ! ! D86 D(7,17,19,21) 132.8193 -DE/DX = 0.0001 ! ! D87 D(5,18,19,17) -13.3992 -DE/DX = -0.0004 ! ! D88 D(5,18,19,20) 106.3588 -DE/DX = -0.0001 ! ! D89 D(5,18,19,21) -132.4932 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.135987 -0.617923 -0.677697 2 6 0 -1.188319 -1.351586 0.049038 3 6 0 -1.077522 1.358042 0.171142 4 6 0 -2.088362 0.772470 -0.610582 5 6 0 0.710073 -0.662258 -1.039392 6 1 0 0.455160 -1.231676 -1.920077 7 6 0 0.714227 0.748429 -0.950476 8 1 0 0.503120 1.408858 -1.779170 9 1 0 -0.961831 2.440857 0.146868 10 1 0 -1.132265 -2.429142 -0.097171 11 6 0 -0.704659 0.701577 1.489084 12 1 0 0.276224 1.065805 1.813953 13 1 0 -1.419400 1.044933 2.249204 14 6 0 -0.742563 -0.854020 1.410211 15 1 0 0.229160 -1.295815 1.658468 16 1 0 -1.445505 -1.238947 2.162224 17 8 0 1.841473 1.131992 -0.220387 18 8 0 1.817411 -1.153486 -0.357550 19 6 0 2.415125 -0.051650 0.317395 20 1 0 2.209903 -0.116632 1.395110 21 1 0 3.497395 -0.053409 0.139096 22 1 0 -2.751885 -1.109517 -1.428417 23 1 0 -2.665664 1.376104 -1.307897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401599 0.000000 3 C 2.396938 2.714640 0.000000 4 C 1.392826 2.399331 1.405625 0.000000 5 C 2.869294 2.294285 2.956772 3.173887 0.000000 6 H 2.938408 2.567648 3.664553 3.492976 1.079270 7 C 3.172545 3.004791 2.200004 2.823226 1.413492 8 H 3.505135 3.717978 2.510922 2.913137 2.208987 9 H 3.378562 3.800460 1.089249 2.150887 3.719113 10 H 2.150578 1.088874 3.797071 3.380537 2.721004 11 C 2.912854 2.554043 1.518863 2.515602 3.202296 12 H 3.855129 3.332205 2.148688 3.399364 3.363926 13 H 3.441705 3.261508 2.129146 2.949597 4.273642 14 C 2.521256 1.516266 2.557481 2.922371 2.854378 15 H 3.392805 2.145372 3.310968 3.846725 2.812671 16 H 2.987907 2.131757 3.293049 3.485329 3.902490 17 O 4.369384 3.926880 2.953798 3.965489 2.273800 18 O 4.002334 3.039567 3.868840 4.362155 1.390112 19 C 4.692919 3.840138 3.769245 4.671371 2.262944 20 H 4.840928 3.858100 3.805250 4.825804 2.911013 21 H 5.720212 4.863054 4.787806 5.696031 3.086858 22 H 1.088382 2.164765 3.383922 2.156617 3.512340 23 H 2.157278 3.385869 2.170271 1.088071 3.952545 6 7 8 9 10 6 H 0.000000 7 C 2.219923 0.000000 8 H 2.644725 1.080494 0.000000 9 H 4.446080 2.622527 2.630728 0.000000 10 H 2.697560 3.772879 4.498205 4.879087 0.000000 11 C 4.087178 2.822566 3.555342 2.211962 3.535597 12 H 4.387871 2.816849 3.616587 2.490526 4.225031 13 H 5.106841 3.857231 4.478429 2.564720 4.202037 14 C 3.559211 3.203579 4.104204 3.535581 2.214740 15 H 3.586248 3.349747 4.382655 4.203107 2.494028 16 H 4.503084 4.278201 5.132504 4.223335 2.572848 17 O 3.224552 1.396722 2.073077 3.115529 4.641117 18 O 2.074448 2.277248 3.211537 4.571425 3.224233 19 C 3.200032 2.267306 3.191305 4.200656 4.290490 20 H 3.913172 2.913272 3.913602 4.261309 4.329514 21 H 3.857940 3.094533 3.844951 5.109416 5.209000 22 H 3.246812 3.961606 4.130412 4.276795 2.477255 23 H 4.112763 3.456209 3.203804 2.480542 4.277507 11 12 13 14 15 11 C 0.000000 12 H 1.095597 0.000000 13 H 1.098422 1.750720 0.000000 14 C 1.558056 2.210579 2.183585 0.000000 15 H 2.211398 2.367200 2.923323 1.095928 0.000000 16 H 2.183484 2.897848 2.285684 1.099009 1.749716 17 O 3.096826 2.567669 4.091424 3.644219 3.467549 18 O 3.634852 3.466400 4.701612 3.125399 2.570433 19 C 3.416615 2.839593 4.431474 3.436428 2.850415 20 H 3.028690 2.304929 3.905195 3.043193 2.320166 21 H 4.477692 3.799175 5.462032 4.498217 3.812273 22 H 3.997875 4.941096 4.465654 3.487186 4.295369 23 H 3.481900 4.300806 3.783625 4.007478 4.931376 16 17 18 19 20 16 H 0.000000 17 O 4.701320 0.000000 18 O 4.123491 2.289717 0.000000 19 C 4.440443 1.421019 1.423677 0.000000 20 H 3.900008 2.074761 2.073869 1.099004 0.000000 21 H 5.470906 2.067966 2.068616 1.096860 1.799780 22 H 3.823099 5.251917 4.693309 5.555622 5.794607 23 H 4.513205 4.642903 5.234495 5.522180 5.771105 21 22 23 21 H 0.000000 22 H 6.528856 0.000000 23 H 6.490038 2.490034 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 -2.117067 -0.645529 -0.755564 2 6 0 -1.199537 -1.357878 0.028768 3 6 0 -1.110771 1.354357 0.100670 4 6 0 -2.080943 0.746227 -0.714639 5 6 0 0.742861 -0.677358 -0.984999 6 1 0 0.532266 -1.266077 -1.864707 7 6 0 0.734434 0.734823 -0.924714 8 1 0 0.557811 1.377021 -1.775509 9 1 0 -1.000592 2.437244 0.059712 10 1 0 -1.130326 -2.437734 -0.092748 11 6 0 -0.795156 0.727055 1.447453 12 1 0 0.167492 1.104522 1.809612 13 1 0 -1.546247 1.080617 2.166750 14 6 0 -0.820035 -0.830036 1.398594 15 1 0 0.141839 -1.260010 1.700221 16 1 0 -1.554590 -1.204674 2.125159 17 8 0 1.824481 1.140762 -0.151510 18 8 0 1.820503 -1.147120 -0.243093 19 6 0 2.379819 -0.027850 0.436064 20 1 0 2.125501 -0.072629 1.504300 21 1 0 3.469152 -0.025674 0.307803 22 1 0 -2.694719 -1.156341 -1.523656 23 1 0 -2.629083 1.331736 -1.449909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9104843 1.0196293 0.9572869 ********************************************************************** 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 -- -19.17771 -19.17511 -10.29143 -10.24235 -10.24182 Alpha occ. eigenvalues -- -10.18998 -10.18869 -10.18082 -10.18061 -10.17073 Alpha occ. eigenvalues -- -10.16935 -1.10710 -1.01310 -0.82992 -0.76471 Alpha occ. eigenvalues -- -0.73444 -0.72739 -0.64189 -0.61454 -0.60172 Alpha occ. eigenvalues -- -0.58619 -0.53114 -0.51198 -0.49416 -0.47168 Alpha occ. eigenvalues -- -0.44544 -0.44447 -0.43837 -0.40351 -0.39566 Alpha occ. eigenvalues -- -0.39080 -0.38544 -0.37531 -0.35429 -0.34757 Alpha occ. eigenvalues -- -0.32861 -0.31859 -0.31698 -0.28458 -0.20248 Alpha occ. eigenvalues -- -0.18671 Alpha virt. eigenvalues -- -0.00478 0.00794 0.08380 0.11234 0.12007 Alpha virt. eigenvalues -- 0.12104 0.12346 0.13574 0.14418 0.14780 Alpha virt. eigenvalues -- 0.16487 0.17133 0.17745 0.19293 0.20020 Alpha virt. eigenvalues -- 0.20311 0.23067 0.23479 0.23970 0.24903 Alpha virt. eigenvalues -- 0.30330 0.30732 0.32107 0.36103 0.42815 Alpha virt. eigenvalues -- 0.46557 0.47793 0.49388 0.50865 0.52101 Alpha virt. eigenvalues -- 0.54404 0.54472 0.55001 0.56942 0.57965 Alpha virt. eigenvalues -- 0.60607 0.61133 0.61637 0.63286 0.66454 Alpha virt. eigenvalues -- 0.67686 0.71089 0.72478 0.73690 0.75662 Alpha virt. eigenvalues -- 0.77651 0.79769 0.80062 0.81204 0.82714 Alpha virt. eigenvalues -- 0.83787 0.85506 0.86364 0.88040 0.88148 Alpha virt. eigenvalues -- 0.88490 0.88631 0.89670 0.91684 0.93708 Alpha virt. eigenvalues -- 0.93898 0.95177 1.00435 1.01874 1.02335 Alpha virt. eigenvalues -- 1.02856 1.09363 1.09845 1.11256 1.14843 Alpha virt. eigenvalues -- 1.16025 1.18447 1.21132 1.24482 1.26690 Alpha virt. eigenvalues -- 1.35973 1.37318 1.40352 1.42986 1.44543 Alpha virt. eigenvalues -- 1.45829 1.48090 1.48562 1.52694 1.58700 Alpha virt. eigenvalues -- 1.63735 1.68251 1.71967 1.72656 1.75353 Alpha virt. eigenvalues -- 1.77013 1.79091 1.85735 1.86751 1.87380 Alpha virt. eigenvalues -- 1.92269 1.94065 1.95966 1.97722 1.98089 Alpha virt. eigenvalues -- 1.98939 2.00350 2.00837 2.05410 2.08083 Alpha virt. eigenvalues -- 2.13704 2.13961 2.15902 2.22797 2.26007 Alpha virt. eigenvalues -- 2.27096 2.27729 2.28849 2.30560 2.32038 Alpha virt. eigenvalues -- 2.38227 2.39582 2.42397 2.43953 2.45366 Alpha virt. eigenvalues -- 2.48565 2.51090 2.54194 2.58976 2.60910 Alpha virt. eigenvalues -- 2.64579 2.67417 2.68578 2.68931 2.73773 Alpha virt. eigenvalues -- 2.76745 2.78913 2.84708 2.88496 2.93653 Alpha virt. eigenvalues -- 3.08997 3.10837 3.99784 4.10542 4.12811 Alpha virt. eigenvalues -- 4.25852 4.26942 4.36184 4.37335 4.45436 Alpha virt. eigenvalues -- 4.50035 4.65377 4.88286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.897664 0.523889 -0.044779 0.542147 -0.013681 -0.003856 2 C 0.523889 5.005777 -0.021383 -0.046710 0.142408 -0.020987 3 C -0.044779 -0.021383 5.017162 0.510289 -0.009139 0.001366 4 C 0.542147 -0.046710 0.510289 4.924123 -0.025383 0.002577 5 C -0.013681 0.142408 -0.009139 -0.025383 4.929248 0.378231 6 H -0.003856 -0.020987 0.001366 0.002577 0.378231 0.548609 7 C -0.023071 -0.007578 0.154098 -0.022186 0.451889 -0.042251 8 H 0.002223 0.001392 -0.025413 -0.004342 -0.042125 -0.000912 9 H 0.007486 0.000185 0.361737 -0.041599 0.001435 -0.000047 10 H -0.041668 0.362073 0.000132 0.007373 -0.010241 -0.000107 11 C -0.030288 -0.034934 0.372620 -0.023592 -0.016269 0.000306 12 H 0.000898 0.001734 -0.034942 0.004030 0.001086 -0.000053 13 H 0.002018 0.002059 -0.038646 -0.006213 0.000324 0.000004 14 C -0.024822 0.375406 -0.034300 -0.030320 -0.004788 0.000561 15 H 0.003741 -0.034866 0.001396 0.000978 -0.010807 0.000524 16 H -0.005646 -0.039348 0.002502 0.001732 0.002271 -0.000062 17 O 0.000485 -0.000431 -0.015049 0.000780 -0.038424 0.002504 18 O 0.000489 -0.013163 -0.000536 0.000545 0.236656 -0.037098 19 C -0.000140 0.000554 0.000450 -0.000173 -0.059125 0.005615 20 H -0.000065 0.000966 0.001111 -0.000093 0.004497 -0.000422 21 H 0.000005 -0.000088 -0.000104 0.000007 0.003837 0.000063 22 H 0.366833 -0.051524 0.006104 -0.051792 0.000978 0.000138 23 H -0.050863 0.006034 -0.051678 0.367465 -0.000115 0.000031 7 8 9 10 11 12 1 C -0.023071 0.002223 0.007486 -0.041668 -0.030288 0.000898 2 C -0.007578 0.001392 0.000185 0.362073 -0.034934 0.001734 3 C 0.154098 -0.025413 0.361737 0.000132 0.372620 -0.034942 4 C -0.022186 -0.004342 -0.041599 0.007373 -0.023592 0.004030 5 C 0.451889 -0.042125 0.001435 -0.010241 -0.016269 0.001086 6 H -0.042251 -0.000912 -0.000047 -0.000107 0.000306 -0.000053 7 C 4.935462 0.379150 -0.012620 0.001058 -0.008793 -0.009648 8 H 0.379150 0.554011 -0.000486 -0.000038 0.000933 0.000519 9 H -0.012620 -0.000486 0.613351 -0.000007 -0.049619 -0.000627 10 H 0.001058 -0.000038 -0.000007 0.612921 0.005277 -0.000153 11 C -0.008793 0.000933 -0.049619 0.005277 5.059737 0.354074 12 H -0.009648 0.000519 -0.000627 -0.000153 0.354074 0.607861 13 H 0.002516 -0.000072 -0.000995 -0.000118 0.374548 -0.041948 14 C -0.014660 0.000259 0.005291 -0.050009 0.336460 -0.028506 15 H 0.001014 -0.000055 -0.000160 -0.000595 -0.027977 -0.012726 16 H 0.000329 0.000004 -0.000110 -0.000901 -0.034789 0.004429 17 O 0.230974 -0.037495 0.000771 -0.000011 -0.003013 0.011354 18 O -0.039041 0.002466 -0.000015 0.000597 0.000601 -0.000043 19 C -0.058286 0.005557 -0.000065 -0.000041 -0.000728 -0.000271 20 H 0.004466 -0.000449 0.000011 0.000007 -0.000045 -0.001233 21 H 0.003867 0.000088 0.000000 0.000000 0.000092 0.000217 22 H -0.000048 0.000031 -0.000140 -0.007618 -0.000177 0.000017 23 H 0.000899 0.000256 -0.007572 -0.000143 0.005405 -0.000192 13 14 15 16 17 18 1 C 0.002018 -0.024822 0.003741 -0.005646 0.000485 0.000489 2 C 0.002059 0.375406 -0.034866 -0.039348 -0.000431 -0.013163 3 C -0.038646 -0.034300 0.001396 0.002502 -0.015049 -0.000536 4 C -0.006213 -0.030320 0.000978 0.001732 0.000780 0.000545 5 C 0.000324 -0.004788 -0.010807 0.002271 -0.038424 0.236656 6 H 0.000004 0.000561 0.000524 -0.000062 0.002504 -0.037098 7 C 0.002516 -0.014660 0.001014 0.000329 0.230974 -0.039041 8 H -0.000072 0.000259 -0.000055 0.000004 -0.037495 0.002466 9 H -0.000995 0.005291 -0.000160 -0.000110 0.000771 -0.000015 10 H -0.000118 -0.050009 -0.000595 -0.000901 -0.000011 0.000597 11 C 0.374548 0.336460 -0.027977 -0.034789 -0.003013 0.000601 12 H -0.041948 -0.028506 -0.012726 0.004429 0.011354 -0.000043 13 H 0.602312 -0.033879 0.004521 -0.012057 -0.000008 -0.000026 14 C -0.033879 5.055217 0.353725 0.375144 0.000377 -0.003138 15 H 0.004521 0.353725 0.609620 -0.043133 0.000011 0.011822 16 H -0.012057 0.375144 -0.043133 0.604707 -0.000026 -0.000014 17 O -0.000008 0.000377 0.000011 -0.000026 8.193431 -0.043864 18 O -0.000026 -0.003138 0.011822 -0.000014 -0.043864 8.183758 19 C 0.000003 -0.000819 -0.000303 -0.000001 0.256985 0.254418 20 H 0.000123 0.000212 -0.001504 0.000123 -0.052728 -0.052348 21 H -0.000003 0.000079 0.000225 -0.000002 -0.033801 -0.033532 22 H -0.000002 0.005457 -0.000197 -0.000021 0.000001 -0.000015 23 H -0.000016 -0.000145 0.000017 0.000000 -0.000017 0.000001 19 20 21 22 23 1 C -0.000140 -0.000065 0.000005 0.366833 -0.050863 2 C 0.000554 0.000966 -0.000088 -0.051524 0.006034 3 C 0.000450 0.001111 -0.000104 0.006104 -0.051678 4 C -0.000173 -0.000093 0.000007 -0.051792 0.367465 5 C -0.059125 0.004497 0.003837 0.000978 -0.000115 6 H 0.005615 -0.000422 0.000063 0.000138 0.000031 7 C -0.058286 0.004466 0.003867 -0.000048 0.000899 8 H 0.005557 -0.000449 0.000088 0.000031 0.000256 9 H -0.000065 0.000011 0.000000 -0.000140 -0.007572 10 H -0.000041 0.000007 0.000000 -0.007618 -0.000143 11 C -0.000728 -0.000045 0.000092 -0.000177 0.005405 12 H -0.000271 -0.001233 0.000217 0.000017 -0.000192 13 H 0.000003 0.000123 -0.000003 -0.000002 -0.000016 14 C -0.000819 0.000212 0.000079 0.005457 -0.000145 15 H -0.000303 -0.001504 0.000225 -0.000197 0.000017 16 H -0.000001 0.000123 -0.000002 -0.000021 0.000000 17 O 0.256985 -0.052728 -0.033801 0.000001 -0.000017 18 O 0.254418 -0.052348 -0.033532 -0.000015 0.000001 19 C 4.673186 0.359045 0.367792 0.000000 0.000000 20 H 0.359045 0.671281 -0.071624 0.000000 0.000000 21 H 0.367792 -0.071624 0.610344 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.621964 -0.007609 23 H 0.000000 0.000000 0.000000 -0.007609 0.621094 Mulliken charges: 1 1 C -0.109002 2 C -0.151466 3 C -0.152999 4 C -0.109643 5 C 0.077237 6 H 0.165266 7 C 0.072458 8 H 0.164498 9 H 0.123793 10 H 0.122211 11 C -0.279830 12 H 0.144122 13 H 0.145556 14 C -0.282799 15 H 0.144730 16 H 0.144870 17 O -0.472806 18 O -0.468522 19 C 0.196349 20 H 0.138670 21 H 0.152538 22 H 0.117618 23 H 0.117149 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008616 2 C -0.029254 3 C -0.029206 4 C 0.007507 5 C 0.242503 7 C 0.236956 11 C 0.009849 14 C 0.006801 17 O -0.472806 18 O -0.468522 19 C 0.487557 Electronic spatial extent (au): = 1455.7215 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1824 Y= -0.0064 Z= -0.2006 Tot= 0.2712 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8648 YY= -66.4436 ZZ= -61.2151 XY= -0.0626 XZ= 2.5203 YZ= -0.2078 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3570 YY= -1.9358 ZZ= 3.2927 XY= -0.0626 XZ= 2.5203 YZ= -0.2078 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.7566 YYY= 0.4308 ZZZ= -5.0930 XYY= -5.0175 XXY= -0.6045 XXZ= 2.5360 XZZ= 4.8604 YZZ= -0.1658 YYZ= -4.2781 XYZ= -0.4144 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1013.6972 YYYY= -453.1240 ZZZZ= -403.5999 XXXY= -0.8292 XXXZ= 25.5564 YYYX= 0.2737 YYYZ= -0.2567 ZZZX= -2.6122 ZZZY= 1.0033 XXYY= -266.7555 XXZZ= -229.0309 YYZZ= -137.7667 XXYZ= -0.8526 YYXZ= 2.5588 ZZXY= 0.0875 N-N= 6.514405397667D+02 E-N=-2.467759333145D+03 KE= 4.957732459137D+02 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RB3LYP|6-31G(d)|C9H12O2|JJR115|21- Feb-2018|0||# opt=modredundant freq b3lyp/6-31g(d) geom=connectivity i ntegral=grid=ultrafine||Exo Frozen TS B3LYP opt to minimum ex2 jjr115| |0,1|C,-2.1359871808,-0.61792251,-0.6776971193|C,-1.1883192854,-1.3515 858664,0.0490376517|C,-1.0775221537,1.3580419811,0.1711416369|C,-2.088 3617729,0.7724704915,-0.6105818262|C,0.710072728,-0.6622579132,-1.0393 917585|H,0.4551597417,-1.2316755359,-1.9200774093|C,0.7142265072,0.748 4290274,-0.9504757584|H,0.5031200525,1.4088578753,-1.779170273|H,-0.96 18314656,2.4408573413,0.1468682857|H,-1.1322646416,-2.4291416874,-0.09 71709719|C,-0.7046587258,0.7015768016,1.4890835996|H,0.2762237847,1.06 58047194,1.8139525121|H,-1.4194001968,1.0449327846,2.2492040833|C,-0.7 425625589,-0.8540202318,1.4102106531|H,0.2291598279,-1.2958145983,1.65 84676607|H,-1.4455049601,-1.238946841,2.1622237927|O,1.8414725308,1.13 1992026,-0.2203873499|O,1.8174106161,-1.1534863179,-0.3575495399|C,2.4 151249194,-0.0516501701,0.3173946381|H,2.2099026922,-0.1166316357,1.39 51103973|H,3.4973950746,-0.0534091479,0.139095605|H,-2.751884985,-1.10 95173877,-1.4284171138|H,-2.6656635483,1.3761037948,-1.3078973961||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-500.4900607|RMSD=4.924e-009|RMSF=2 .732e-003|Dipole=0.0680367,-0.0013391,-0.08217|Quadrupole=-0.8301693,- 1.4302563,2.2604256,-0.0984125,2.021989,-0.2403943|PG=C01 [X(C9H12O2)] ||@ QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 14 minutes 55.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 16:45:41 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\Exo Frozen TS B3LYP opt to minimum ex2 jjr115.chk" --------------------------------------------- Exo Frozen TS B3LYP opt to minimum ex2 jjr115 --------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1359871808,-0.61792251,-0.6776971193 C,0,-1.1883192854,-1.3515858664,0.0490376517 C,0,-1.0775221537,1.3580419811,0.1711416369 C,0,-2.0883617729,0.7724704915,-0.6105818262 C,0,0.710072728,-0.6622579132,-1.0393917585 H,0,0.4551597417,-1.2316755359,-1.9200774093 C,0,0.7142265072,0.7484290274,-0.9504757584 H,0,0.5031200525,1.4088578753,-1.779170273 H,0,-0.9618314656,2.4408573413,0.1468682857 H,0,-1.1322646416,-2.4291416874,-0.0971709719 C,0,-0.7046587258,0.7015768016,1.4890835996 H,0,0.2762237847,1.0658047194,1.8139525121 H,0,-1.4194001968,1.0449327846,2.2492040833 C,0,-0.7425625589,-0.8540202318,1.4102106531 H,0,0.2291598279,-1.2958145983,1.6584676607 H,0,-1.4455049601,-1.238946841,2.1622237927 O,0,1.8414725308,1.131992026,-0.2203873499 O,0,1.8174106161,-1.1534863179,-0.3575495399 C,0,2.4151249194,-0.0516501701,0.3173946381 H,0,2.2099026922,-0.1166316357,1.3951103973 H,0,3.4973950746,-0.0534091479,0.139095605 H,0,-2.751884985,-1.1095173877,-1.4284171138 H,0,-2.6656635483,1.3761037948,-1.3078973961 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4016 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3928 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.2943 frozen, calculate D2E/DX2 analyt! ! R5 R(2,6) 2.5676 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.5163 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4056 calculate D2E/DX2 analytically ! ! R9 R(3,7) 2.2 frozen, calculate D2E/DX2 analyt! ! R10 R(3,8) 2.5109 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.0892 calculate D2E/DX2 analytically ! ! R12 R(3,11) 1.5189 calculate D2E/DX2 analytically ! ! R13 R(4,23) 1.0881 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0793 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.4135 calculate D2E/DX2 analytically ! ! R16 R(5,18) 1.3901 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.0805 calculate D2E/DX2 analytically ! ! R18 R(7,17) 1.3967 calculate D2E/DX2 analytically ! ! R19 R(8,9) 2.6307 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.0956 calculate D2E/DX2 analytically ! ! R21 R(11,13) 1.0984 calculate D2E/DX2 analytically ! ! R22 R(11,14) 1.5581 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0959 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.099 calculate D2E/DX2 analytically ! ! R25 R(17,19) 1.421 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.4237 calculate D2E/DX2 analytically ! ! R27 R(19,20) 1.099 calculate D2E/DX2 analytically ! ! R28 R(19,21) 1.0969 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.3222 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 120.2535 calculate D2E/DX2 analytically ! ! A3 A(4,1,22) 120.23 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 98.9868 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 90.6125 calculate D2E/DX2 analytically ! ! A6 A(1,2,10) 118.8941 calculate D2E/DX2 analytically ! ! A7 A(1,2,14) 119.503 calculate D2E/DX2 analytically ! ! A8 A(5,2,10) 101.0131 calculate D2E/DX2 analytically ! ! A9 A(5,2,14) 94.8205 calculate D2E/DX2 analytically ! ! A10 A(6,2,10) 84.8531 calculate D2E/DX2 analytically ! ! A11 A(6,2,14) 119.0096 calculate D2E/DX2 analytically ! ! A12 A(10,2,14) 115.4769 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 100.7613 calculate D2E/DX2 analytically ! ! A14 A(4,3,8) 91.6711 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 118.5626 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 118.6238 calculate D2E/DX2 analytically ! ! A17 A(7,3,9) 100.2298 calculate D2E/DX2 analytically ! ! A18 A(7,3,11) 97.0472 calculate D2E/DX2 analytically ! ! A19 A(8,3,11) 121.8834 calculate D2E/DX2 analytically ! ! A20 A(9,3,11) 115.019 calculate D2E/DX2 analytically ! ! A21 A(1,4,3) 117.8561 calculate D2E/DX2 analytically ! ! A22 A(1,4,23) 120.3168 calculate D2E/DX2 analytically ! ! A23 A(3,4,23) 120.4547 calculate D2E/DX2 analytically ! ! A24 A(2,5,7) 105.8099 calculate D2E/DX2 analytically ! ! A25 A(2,5,18) 108.6786 calculate D2E/DX2 analytically ! ! A26 A(6,5,7) 125.3502 calculate D2E/DX2 analytically ! ! A27 A(6,5,18) 113.7002 calculate D2E/DX2 analytically ! ! A28 A(7,5,18) 108.6313 calculate D2E/DX2 analytically ! ! A29 A(3,7,5) 107.8318 calculate D2E/DX2 analytically ! ! A30 A(3,7,17) 108.3433 calculate D2E/DX2 analytically ! ! A31 A(5,7,8) 124.1385 calculate D2E/DX2 analytically ! ! A32 A(5,7,17) 108.0185 calculate D2E/DX2 analytically ! ! A33 A(8,7,17) 113.0001 calculate D2E/DX2 analytically ! ! A34 A(7,8,9) 77.7054 calculate D2E/DX2 analytically ! ! A35 A(3,11,12) 109.475 calculate D2E/DX2 analytically ! ! A36 A(3,11,13) 107.7958 calculate D2E/DX2 analytically ! ! A37 A(3,11,14) 112.4345 calculate D2E/DX2 analytically ! ! A38 A(12,11,13) 105.8697 calculate D2E/DX2 analytically ! ! A39 A(12,11,14) 111.6363 calculate D2E/DX2 analytically ! ! A40 A(13,11,14) 109.3476 calculate D2E/DX2 analytically ! ! A41 A(2,14,11) 112.348 calculate D2E/DX2 analytically ! ! A42 A(2,14,15) 109.3741 calculate D2E/DX2 analytically ! ! A43 A(2,14,16) 108.1378 calculate D2E/DX2 analytically ! ! A44 A(11,14,15) 111.6817 calculate D2E/DX2 analytically ! ! A45 A(11,14,16) 109.3062 calculate D2E/DX2 analytically ! ! A46 A(15,14,16) 105.7194 calculate D2E/DX2 analytically ! ! A47 A(7,17,19) 107.1505 calculate D2E/DX2 analytically ! ! A48 A(5,18,19) 107.0666 calculate D2E/DX2 analytically ! ! A49 A(17,19,18) 107.2026 calculate D2E/DX2 analytically ! ! A50 A(17,19,20) 110.1809 calculate D2E/DX2 analytically ! ! A51 A(17,19,21) 109.7635 calculate D2E/DX2 analytically ! ! A52 A(18,19,20) 109.9221 calculate D2E/DX2 analytically ! ! A53 A(18,19,21) 109.6302 calculate D2E/DX2 analytically ! ! A54 A(20,19,21) 110.094 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -64.1236 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -87.6155 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,10) -172.0737 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,14) 36.6683 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,5) 103.4199 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,6) 79.928 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,10) -4.5302 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,14) -155.7882 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.8267 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,23) 167.5165 calculate D2E/DX2 analytically ! ! D11 D(22,1,4,3) -166.7198 calculate D2E/DX2 analytically ! ! D12 D(22,1,4,23) -0.0301 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,7) 56.0779 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,18) 172.5795 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) 178.0261 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,18) -65.4722 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,7) -64.8326 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,18) 51.6691 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,11) -34.0211 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) -158.6316 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) 86.6978 calculate D2E/DX2 analytically ! ! D22 D(5,2,14,11) 69.1486 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,15) -55.4619 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,16) -170.1324 calculate D2E/DX2 analytically ! ! D25 D(6,2,14,11) 75.1155 calculate D2E/DX2 analytically ! ! D26 D(6,2,14,15) -49.495 calculate D2E/DX2 analytically ! ! D27 D(6,2,14,16) -164.1655 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,11) 173.7768 calculate D2E/DX2 analytically ! ! D29 D(10,2,14,15) 49.1663 calculate D2E/DX2 analytically ! ! D30 D(10,2,14,16) -65.5042 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,1) 65.4723 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,23) -101.1984 calculate D2E/DX2 analytically ! ! D33 D(8,3,4,1) 89.3953 calculate D2E/DX2 analytically ! ! D34 D(8,3,4,23) -77.2753 calculate D2E/DX2 analytically ! ! D35 D(9,3,4,1) 173.4887 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,23) 6.818 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) -38.7686 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,23) 154.5608 calculate D2E/DX2 analytically ! ! D39 D(4,3,7,5) -56.9501 calculate D2E/DX2 analytically ! ! D40 D(4,3,7,17) -173.6285 calculate D2E/DX2 analytically ! ! D41 D(9,3,7,5) -178.8771 calculate D2E/DX2 analytically ! ! D42 D(9,3,7,17) 64.4445 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,5) 64.0367 calculate D2E/DX2 analytically ! ! D44 D(11,3,7,17) -52.6417 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,12) 162.1054 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,13) -83.1781 calculate D2E/DX2 analytically ! ! D47 D(4,3,11,14) 37.4168 calculate D2E/DX2 analytically ! ! D48 D(7,3,11,12) 55.7376 calculate D2E/DX2 analytically ! ! D49 D(7,3,11,13) 170.4542 calculate D2E/DX2 analytically ! ! D50 D(7,3,11,14) -68.951 calculate D2E/DX2 analytically ! ! D51 D(8,3,11,12) 49.8577 calculate D2E/DX2 analytically ! ! D52 D(8,3,11,13) 164.5742 calculate D2E/DX2 analytically ! ! D53 D(8,3,11,14) -74.8309 calculate D2E/DX2 analytically ! ! D54 D(9,3,11,12) -49.0463 calculate D2E/DX2 analytically ! ! D55 D(9,3,11,13) 65.6703 calculate D2E/DX2 analytically ! ! D56 D(9,3,11,14) -173.7349 calculate D2E/DX2 analytically ! ! D57 D(2,5,7,3) 0.2975 calculate D2E/DX2 analytically ! ! D58 D(2,5,7,8) -107.0075 calculate D2E/DX2 analytically ! ! D59 D(2,5,7,17) 117.1872 calculate D2E/DX2 analytically ! ! D60 D(6,5,7,3) 104.3684 calculate D2E/DX2 analytically ! ! D61 D(6,5,7,8) -2.9367 calculate D2E/DX2 analytically ! ! D62 D(6,5,7,17) -138.7419 calculate D2E/DX2 analytically ! ! D63 D(18,5,7,3) -116.2362 calculate D2E/DX2 analytically ! ! D64 D(18,5,7,8) 136.4588 calculate D2E/DX2 analytically ! ! D65 D(18,5,7,17) 0.6536 calculate D2E/DX2 analytically ! ! D66 D(2,5,18,19) -106.752 calculate D2E/DX2 analytically ! ! D67 D(6,5,18,19) 152.4915 calculate D2E/DX2 analytically ! ! D68 D(7,5,18,19) 7.9234 calculate D2E/DX2 analytically ! ! D69 D(5,7,8,9) 133.3784 calculate D2E/DX2 analytically ! ! D70 D(9,7,8,3) -18.9738 calculate D2E/DX2 analytically ! ! D71 D(17,7,8,9) -92.6894 calculate D2E/DX2 analytically ! ! D72 D(3,7,17,19) 107.5733 calculate D2E/DX2 analytically ! ! D73 D(5,7,17,19) -8.9846 calculate D2E/DX2 analytically ! ! D74 D(8,7,17,19) -150.1697 calculate D2E/DX2 analytically ! ! D75 D(3,11,14,2) -1.9309 calculate D2E/DX2 analytically ! ! D76 D(3,11,14,15) 121.397 calculate D2E/DX2 analytically ! ! D77 D(3,11,14,16) -121.9744 calculate D2E/DX2 analytically ! ! D78 D(12,11,14,2) -125.4219 calculate D2E/DX2 analytically ! ! D79 D(12,11,14,15) -2.0939 calculate D2E/DX2 analytically ! ! D80 D(12,11,14,16) 114.5346 calculate D2E/DX2 analytically ! ! D81 D(13,11,14,2) 117.7662 calculate D2E/DX2 analytically ! ! D82 D(13,11,14,15) -118.9059 calculate D2E/DX2 analytically ! ! D83 D(13,11,14,16) -2.2773 calculate D2E/DX2 analytically ! ! D84 D(7,17,19,18) 13.8112 calculate D2E/DX2 analytically ! ! D85 D(7,17,19,20) -105.7811 calculate D2E/DX2 analytically ! ! D86 D(7,17,19,21) 132.8193 calculate D2E/DX2 analytically ! ! D87 D(5,18,19,17) -13.3992 calculate D2E/DX2 analytically ! ! D88 D(5,18,19,20) 106.3588 calculate D2E/DX2 analytically ! ! D89 D(5,18,19,21) -132.4932 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.135987 -0.617923 -0.677697 2 6 0 -1.188319 -1.351586 0.049038 3 6 0 -1.077522 1.358042 0.171142 4 6 0 -2.088362 0.772470 -0.610582 5 6 0 0.710073 -0.662258 -1.039392 6 1 0 0.455160 -1.231676 -1.920077 7 6 0 0.714227 0.748429 -0.950476 8 1 0 0.503120 1.408858 -1.779170 9 1 0 -0.961831 2.440857 0.146868 10 1 0 -1.132265 -2.429142 -0.097171 11 6 0 -0.704659 0.701577 1.489084 12 1 0 0.276224 1.065805 1.813953 13 1 0 -1.419400 1.044933 2.249204 14 6 0 -0.742563 -0.854020 1.410211 15 1 0 0.229160 -1.295815 1.658468 16 1 0 -1.445505 -1.238947 2.162224 17 8 0 1.841473 1.131992 -0.220387 18 8 0 1.817411 -1.153486 -0.357550 19 6 0 2.415125 -0.051650 0.317395 20 1 0 2.209903 -0.116632 1.395110 21 1 0 3.497395 -0.053409 0.139096 22 1 0 -2.751885 -1.109517 -1.428417 23 1 0 -2.665664 1.376104 -1.307897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401599 0.000000 3 C 2.396938 2.714640 0.000000 4 C 1.392826 2.399331 1.405625 0.000000 5 C 2.869294 2.294285 2.956772 3.173887 0.000000 6 H 2.938408 2.567648 3.664553 3.492976 1.079270 7 C 3.172545 3.004791 2.200004 2.823226 1.413492 8 H 3.505135 3.717978 2.510922 2.913137 2.208987 9 H 3.378562 3.800460 1.089249 2.150887 3.719113 10 H 2.150578 1.088874 3.797071 3.380537 2.721004 11 C 2.912854 2.554043 1.518863 2.515602 3.202296 12 H 3.855129 3.332205 2.148688 3.399364 3.363926 13 H 3.441705 3.261508 2.129146 2.949597 4.273642 14 C 2.521256 1.516266 2.557481 2.922371 2.854378 15 H 3.392805 2.145372 3.310968 3.846725 2.812671 16 H 2.987907 2.131757 3.293049 3.485329 3.902490 17 O 4.369384 3.926880 2.953798 3.965489 2.273800 18 O 4.002334 3.039567 3.868840 4.362155 1.390112 19 C 4.692919 3.840138 3.769245 4.671371 2.262944 20 H 4.840928 3.858100 3.805250 4.825804 2.911013 21 H 5.720212 4.863054 4.787806 5.696031 3.086858 22 H 1.088382 2.164765 3.383922 2.156617 3.512340 23 H 2.157278 3.385869 2.170271 1.088071 3.952545 6 7 8 9 10 6 H 0.000000 7 C 2.219923 0.000000 8 H 2.644725 1.080494 0.000000 9 H 4.446080 2.622527 2.630728 0.000000 10 H 2.697560 3.772879 4.498205 4.879087 0.000000 11 C 4.087178 2.822566 3.555342 2.211962 3.535597 12 H 4.387871 2.816849 3.616587 2.490526 4.225031 13 H 5.106841 3.857231 4.478429 2.564720 4.202037 14 C 3.559211 3.203579 4.104204 3.535581 2.214740 15 H 3.586248 3.349747 4.382655 4.203107 2.494028 16 H 4.503084 4.278201 5.132504 4.223335 2.572848 17 O 3.224552 1.396722 2.073077 3.115529 4.641117 18 O 2.074448 2.277248 3.211537 4.571425 3.224233 19 C 3.200032 2.267306 3.191305 4.200656 4.290490 20 H 3.913172 2.913272 3.913602 4.261309 4.329514 21 H 3.857940 3.094533 3.844951 5.109416 5.209000 22 H 3.246812 3.961606 4.130412 4.276795 2.477255 23 H 4.112763 3.456209 3.203804 2.480542 4.277507 11 12 13 14 15 11 C 0.000000 12 H 1.095597 0.000000 13 H 1.098422 1.750720 0.000000 14 C 1.558056 2.210579 2.183585 0.000000 15 H 2.211398 2.367200 2.923323 1.095928 0.000000 16 H 2.183484 2.897848 2.285684 1.099009 1.749716 17 O 3.096826 2.567669 4.091424 3.644219 3.467549 18 O 3.634852 3.466400 4.701612 3.125399 2.570433 19 C 3.416615 2.839593 4.431474 3.436428 2.850415 20 H 3.028690 2.304929 3.905195 3.043193 2.320166 21 H 4.477692 3.799175 5.462032 4.498217 3.812273 22 H 3.997875 4.941096 4.465654 3.487186 4.295369 23 H 3.481900 4.300806 3.783625 4.007478 4.931376 16 17 18 19 20 16 H 0.000000 17 O 4.701320 0.000000 18 O 4.123491 2.289717 0.000000 19 C 4.440443 1.421019 1.423677 0.000000 20 H 3.900008 2.074761 2.073869 1.099004 0.000000 21 H 5.470906 2.067966 2.068616 1.096860 1.799780 22 H 3.823099 5.251917 4.693309 5.555622 5.794607 23 H 4.513205 4.642903 5.234495 5.522180 5.771105 21 22 23 21 H 0.000000 22 H 6.528856 0.000000 23 H 6.490038 2.490034 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 -2.117067 -0.645529 -0.755564 2 6 0 -1.199537 -1.357878 0.028768 3 6 0 -1.110771 1.354357 0.100670 4 6 0 -2.080943 0.746227 -0.714639 5 6 0 0.742861 -0.677358 -0.984999 6 1 0 0.532266 -1.266077 -1.864707 7 6 0 0.734434 0.734823 -0.924714 8 1 0 0.557811 1.377021 -1.775509 9 1 0 -1.000592 2.437244 0.059712 10 1 0 -1.130326 -2.437734 -0.092748 11 6 0 -0.795156 0.727055 1.447453 12 1 0 0.167492 1.104522 1.809612 13 1 0 -1.546247 1.080617 2.166750 14 6 0 -0.820035 -0.830036 1.398594 15 1 0 0.141839 -1.260010 1.700221 16 1 0 -1.554590 -1.204674 2.125159 17 8 0 1.824481 1.140762 -0.151510 18 8 0 1.820503 -1.147120 -0.243093 19 6 0 2.379819 -0.027850 0.436064 20 1 0 2.125501 -0.072629 1.504300 21 1 0 3.469152 -0.025674 0.307803 22 1 0 -2.694719 -1.156341 -1.523656 23 1 0 -2.629083 1.331736 -1.449909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9104843 1.0196293 0.9572869 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 651.4405397667 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\Exo Frozen TS B3LYP opt to minimum ex2 jjr115.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) = -500.490060744 A.U. after 1 cycles NFock= 1 Conv=0.48D-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 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= 1.89D+02 9.11D+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= 3.46D+01 1.17D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.94D-01 8.36D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 8.16D-04 3.92D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-06 1.34D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.85D-10 3.65D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.02D-13 1.09D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.26D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 101.92 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 -- -19.17771 -19.17511 -10.29143 -10.24235 -10.24182 Alpha occ. eigenvalues -- -10.18998 -10.18869 -10.18082 -10.18061 -10.17073 Alpha occ. eigenvalues -- -10.16935 -1.10710 -1.01310 -0.82992 -0.76471 Alpha occ. eigenvalues -- -0.73444 -0.72739 -0.64189 -0.61454 -0.60172 Alpha occ. eigenvalues -- -0.58619 -0.53114 -0.51198 -0.49416 -0.47168 Alpha occ. eigenvalues -- -0.44544 -0.44447 -0.43837 -0.40351 -0.39566 Alpha occ. eigenvalues -- -0.39080 -0.38544 -0.37531 -0.35429 -0.34757 Alpha occ. eigenvalues -- -0.32861 -0.31859 -0.31698 -0.28458 -0.20248 Alpha occ. eigenvalues -- -0.18671 Alpha virt. eigenvalues -- -0.00478 0.00794 0.08380 0.11234 0.12007 Alpha virt. eigenvalues -- 0.12104 0.12346 0.13574 0.14418 0.14780 Alpha virt. eigenvalues -- 0.16487 0.17133 0.17745 0.19293 0.20020 Alpha virt. eigenvalues -- 0.20311 0.23067 0.23479 0.23970 0.24903 Alpha virt. eigenvalues -- 0.30330 0.30732 0.32107 0.36103 0.42815 Alpha virt. eigenvalues -- 0.46557 0.47793 0.49388 0.50865 0.52101 Alpha virt. eigenvalues -- 0.54404 0.54472 0.55001 0.56942 0.57965 Alpha virt. eigenvalues -- 0.60607 0.61133 0.61637 0.63286 0.66454 Alpha virt. eigenvalues -- 0.67686 0.71089 0.72478 0.73690 0.75662 Alpha virt. eigenvalues -- 0.77651 0.79769 0.80062 0.81204 0.82714 Alpha virt. eigenvalues -- 0.83787 0.85506 0.86364 0.88040 0.88148 Alpha virt. eigenvalues -- 0.88490 0.88631 0.89670 0.91684 0.93708 Alpha virt. eigenvalues -- 0.93898 0.95177 1.00435 1.01874 1.02335 Alpha virt. eigenvalues -- 1.02856 1.09363 1.09845 1.11256 1.14843 Alpha virt. eigenvalues -- 1.16025 1.18447 1.21132 1.24482 1.26690 Alpha virt. eigenvalues -- 1.35973 1.37318 1.40352 1.42986 1.44543 Alpha virt. eigenvalues -- 1.45829 1.48090 1.48562 1.52694 1.58700 Alpha virt. eigenvalues -- 1.63735 1.68251 1.71967 1.72656 1.75353 Alpha virt. eigenvalues -- 1.77013 1.79091 1.85735 1.86751 1.87380 Alpha virt. eigenvalues -- 1.92269 1.94065 1.95966 1.97722 1.98089 Alpha virt. eigenvalues -- 1.98939 2.00350 2.00837 2.05410 2.08083 Alpha virt. eigenvalues -- 2.13704 2.13961 2.15902 2.22797 2.26007 Alpha virt. eigenvalues -- 2.27096 2.27729 2.28849 2.30560 2.32038 Alpha virt. eigenvalues -- 2.38227 2.39582 2.42397 2.43953 2.45366 Alpha virt. eigenvalues -- 2.48565 2.51090 2.54194 2.58976 2.60910 Alpha virt. eigenvalues -- 2.64579 2.67417 2.68578 2.68931 2.73773 Alpha virt. eigenvalues -- 2.76745 2.78913 2.84708 2.88496 2.93653 Alpha virt. eigenvalues -- 3.08997 3.10837 3.99784 4.10542 4.12811 Alpha virt. eigenvalues -- 4.25852 4.26942 4.36184 4.37335 4.45436 Alpha virt. eigenvalues -- 4.50035 4.65377 4.88286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.897665 0.523889 -0.044779 0.542147 -0.013681 -0.003856 2 C 0.523889 5.005779 -0.021383 -0.046710 0.142408 -0.020987 3 C -0.044779 -0.021383 5.017161 0.510289 -0.009139 0.001366 4 C 0.542147 -0.046710 0.510289 4.924122 -0.025383 0.002577 5 C -0.013681 0.142408 -0.009139 -0.025383 4.929248 0.378231 6 H -0.003856 -0.020987 0.001366 0.002577 0.378231 0.548609 7 C -0.023071 -0.007578 0.154098 -0.022185 0.451889 -0.042251 8 H 0.002223 0.001392 -0.025413 -0.004342 -0.042125 -0.000912 9 H 0.007486 0.000185 0.361737 -0.041599 0.001435 -0.000047 10 H -0.041668 0.362073 0.000132 0.007373 -0.010241 -0.000107 11 C -0.030288 -0.034934 0.372620 -0.023592 -0.016269 0.000306 12 H 0.000898 0.001734 -0.034942 0.004030 0.001086 -0.000053 13 H 0.002018 0.002059 -0.038646 -0.006213 0.000324 0.000004 14 C -0.024822 0.375406 -0.034300 -0.030320 -0.004788 0.000561 15 H 0.003741 -0.034866 0.001396 0.000978 -0.010807 0.000524 16 H -0.005646 -0.039348 0.002502 0.001732 0.002271 -0.000062 17 O 0.000485 -0.000431 -0.015049 0.000780 -0.038424 0.002504 18 O 0.000489 -0.013163 -0.000536 0.000545 0.236656 -0.037098 19 C -0.000140 0.000554 0.000450 -0.000173 -0.059125 0.005615 20 H -0.000065 0.000966 0.001111 -0.000093 0.004497 -0.000422 21 H 0.000005 -0.000088 -0.000104 0.000007 0.003837 0.000063 22 H 0.366833 -0.051524 0.006104 -0.051792 0.000978 0.000138 23 H -0.050863 0.006034 -0.051678 0.367465 -0.000115 0.000031 7 8 9 10 11 12 1 C -0.023071 0.002223 0.007486 -0.041668 -0.030288 0.000898 2 C -0.007578 0.001392 0.000185 0.362073 -0.034934 0.001734 3 C 0.154098 -0.025413 0.361737 0.000132 0.372620 -0.034942 4 C -0.022185 -0.004342 -0.041599 0.007373 -0.023592 0.004030 5 C 0.451889 -0.042125 0.001435 -0.010241 -0.016269 0.001086 6 H -0.042251 -0.000912 -0.000047 -0.000107 0.000306 -0.000053 7 C 4.935461 0.379150 -0.012620 0.001058 -0.008793 -0.009648 8 H 0.379150 0.554011 -0.000486 -0.000038 0.000933 0.000519 9 H -0.012620 -0.000486 0.613352 -0.000007 -0.049619 -0.000627 10 H 0.001058 -0.000038 -0.000007 0.612921 0.005277 -0.000153 11 C -0.008793 0.000933 -0.049619 0.005277 5.059737 0.354074 12 H -0.009648 0.000519 -0.000627 -0.000153 0.354074 0.607860 13 H 0.002516 -0.000072 -0.000995 -0.000118 0.374548 -0.041948 14 C -0.014660 0.000259 0.005291 -0.050009 0.336459 -0.028506 15 H 0.001014 -0.000055 -0.000160 -0.000595 -0.027977 -0.012726 16 H 0.000329 0.000004 -0.000110 -0.000901 -0.034789 0.004429 17 O 0.230974 -0.037495 0.000771 -0.000011 -0.003013 0.011354 18 O -0.039041 0.002466 -0.000015 0.000597 0.000601 -0.000043 19 C -0.058286 0.005557 -0.000065 -0.000041 -0.000728 -0.000271 20 H 0.004466 -0.000449 0.000011 0.000007 -0.000045 -0.001233 21 H 0.003867 0.000088 0.000000 0.000000 0.000092 0.000217 22 H -0.000048 0.000031 -0.000140 -0.007618 -0.000177 0.000017 23 H 0.000899 0.000256 -0.007572 -0.000143 0.005405 -0.000192 13 14 15 16 17 18 1 C 0.002018 -0.024822 0.003741 -0.005646 0.000485 0.000489 2 C 0.002059 0.375406 -0.034866 -0.039348 -0.000431 -0.013163 3 C -0.038646 -0.034300 0.001396 0.002502 -0.015049 -0.000536 4 C -0.006213 -0.030320 0.000978 0.001732 0.000780 0.000545 5 C 0.000324 -0.004788 -0.010807 0.002271 -0.038424 0.236656 6 H 0.000004 0.000561 0.000524 -0.000062 0.002504 -0.037098 7 C 0.002516 -0.014660 0.001014 0.000329 0.230974 -0.039041 8 H -0.000072 0.000259 -0.000055 0.000004 -0.037495 0.002466 9 H -0.000995 0.005291 -0.000160 -0.000110 0.000771 -0.000015 10 H -0.000118 -0.050009 -0.000595 -0.000901 -0.000011 0.000597 11 C 0.374548 0.336459 -0.027977 -0.034789 -0.003013 0.000601 12 H -0.041948 -0.028506 -0.012726 0.004429 0.011354 -0.000043 13 H 0.602312 -0.033879 0.004521 -0.012057 -0.000008 -0.000026 14 C -0.033879 5.055217 0.353725 0.375144 0.000377 -0.003138 15 H 0.004521 0.353725 0.609620 -0.043133 0.000011 0.011822 16 H -0.012057 0.375144 -0.043133 0.604707 -0.000026 -0.000014 17 O -0.000008 0.000377 0.000011 -0.000026 8.193431 -0.043864 18 O -0.000026 -0.003138 0.011822 -0.000014 -0.043864 8.183758 19 C 0.000003 -0.000819 -0.000303 -0.000001 0.256985 0.254418 20 H 0.000123 0.000212 -0.001504 0.000123 -0.052728 -0.052348 21 H -0.000003 0.000079 0.000225 -0.000002 -0.033801 -0.033532 22 H -0.000002 0.005457 -0.000197 -0.000021 0.000001 -0.000015 23 H -0.000016 -0.000145 0.000017 0.000000 -0.000017 0.000001 19 20 21 22 23 1 C -0.000140 -0.000065 0.000005 0.366833 -0.050863 2 C 0.000554 0.000966 -0.000088 -0.051524 0.006034 3 C 0.000450 0.001111 -0.000104 0.006104 -0.051678 4 C -0.000173 -0.000093 0.000007 -0.051792 0.367465 5 C -0.059125 0.004497 0.003837 0.000978 -0.000115 6 H 0.005615 -0.000422 0.000063 0.000138 0.000031 7 C -0.058286 0.004466 0.003867 -0.000048 0.000899 8 H 0.005557 -0.000449 0.000088 0.000031 0.000256 9 H -0.000065 0.000011 0.000000 -0.000140 -0.007572 10 H -0.000041 0.000007 0.000000 -0.007618 -0.000143 11 C -0.000728 -0.000045 0.000092 -0.000177 0.005405 12 H -0.000271 -0.001233 0.000217 0.000017 -0.000192 13 H 0.000003 0.000123 -0.000003 -0.000002 -0.000016 14 C -0.000819 0.000212 0.000079 0.005457 -0.000145 15 H -0.000303 -0.001504 0.000225 -0.000197 0.000017 16 H -0.000001 0.000123 -0.000002 -0.000021 0.000000 17 O 0.256985 -0.052728 -0.033801 0.000001 -0.000017 18 O 0.254418 -0.052348 -0.033532 -0.000015 0.000001 19 C 4.673187 0.359045 0.367792 0.000000 0.000000 20 H 0.359045 0.671281 -0.071624 0.000000 0.000000 21 H 0.367792 -0.071624 0.610344 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.621964 -0.007609 23 H 0.000000 0.000000 0.000000 -0.007609 0.621094 Mulliken charges: 1 1 C -0.109003 2 C -0.151467 3 C -0.152998 4 C -0.109643 5 C 0.077237 6 H 0.165266 7 C 0.072458 8 H 0.164498 9 H 0.123793 10 H 0.122212 11 C -0.279830 12 H 0.144123 13 H 0.145556 14 C -0.282799 15 H 0.144730 16 H 0.144870 17 O -0.472806 18 O -0.468522 19 C 0.196348 20 H 0.138670 21 H 0.152538 22 H 0.117618 23 H 0.117149 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008615 2 C -0.029255 3 C -0.029205 4 C 0.007507 5 C 0.242503 7 C 0.236956 11 C 0.009849 14 C 0.006801 17 O -0.472806 18 O -0.468522 19 C 0.487557 APT charges: 1 1 C -0.072746 2 C 0.111965 3 C 0.131734 4 C -0.109625 5 C 0.401910 6 H -0.012586 7 C 0.368379 8 H -0.013968 9 H -0.032154 10 H -0.033777 11 C 0.071825 12 H -0.024462 13 H -0.043350 14 C 0.072230 15 H -0.024332 16 H -0.045048 17 O -0.682705 18 O -0.711129 19 C 0.786772 20 H -0.072510 21 H -0.071240 22 H 0.001775 23 H 0.003042 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.070972 2 C 0.078188 3 C 0.099580 4 C -0.106583 5 C 0.389324 7 C 0.354411 11 C 0.004013 14 C 0.002851 17 O -0.682705 18 O -0.711129 19 C 0.643022 Electronic spatial extent (au): = 1455.7215 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1824 Y= -0.0064 Z= -0.2006 Tot= 0.2712 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8648 YY= -66.4435 ZZ= -61.2151 XY= -0.0626 XZ= 2.5203 YZ= -0.2078 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3570 YY= -1.9357 ZZ= 3.2927 XY= -0.0626 XZ= 2.5203 YZ= -0.2078 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.7566 YYY= 0.4308 ZZZ= -5.0930 XYY= -5.0175 XXY= -0.6045 XXZ= 2.5360 XZZ= 4.8604 YZZ= -0.1658 YYZ= -4.2781 XYZ= -0.4144 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1013.6972 YYYY= -453.1240 ZZZZ= -403.5999 XXXY= -0.8293 XXXZ= 25.5564 YYYX= 0.2737 YYYZ= -0.2567 ZZZX= -2.6122 ZZZY= 1.0033 XXYY= -266.7555 XXZZ= -229.0309 YYZZ= -137.7667 XXYZ= -0.8526 YYXZ= 2.5588 ZZXY= 0.0875 N-N= 6.514405397667D+02 E-N=-2.467759331582D+03 KE= 4.957732456971D+02 Exact polarizability: 123.328 -0.329 96.132 4.825 -0.205 86.313 Approx polarizability: 213.608 -1.946 176.644 2.489 0.485 127.544 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 --- -579.9555 -0.0004 0.0008 0.0009 13.4212 35.3975 Low frequencies --- 39.7345 72.3077 117.7807 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 20.7751705 5.2530277 7.1492371 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 -- -579.9555 72.2595 117.7055 Red. masses -- 7.2981 4.8541 5.0157 Frc consts -- 1.4463 0.0149 0.0409 IR Inten -- 3.3826 0.1773 0.0136 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.03 0.11 -0.04 -0.04 0.02 -0.09 0.06 2 6 0.33 0.08 -0.13 0.31 0.10 -0.12 0.02 0.00 0.12 3 6 0.35 -0.09 -0.14 -0.29 0.10 0.12 -0.02 0.01 -0.11 4 6 0.01 -0.06 -0.04 -0.11 -0.04 0.04 -0.01 -0.09 -0.07 5 6 -0.28 -0.13 0.19 -0.10 -0.01 0.04 0.01 0.09 -0.10 6 1 0.20 0.16 -0.15 0.00 0.05 -0.04 -0.12 0.19 -0.14 7 6 -0.29 0.12 0.20 0.09 -0.01 -0.04 -0.01 0.08 0.10 8 1 0.19 -0.16 -0.13 0.00 0.05 0.03 0.12 0.18 0.15 9 1 0.12 -0.05 -0.03 -0.38 0.11 0.10 -0.08 0.01 -0.19 10 1 0.14 0.05 -0.03 0.43 0.11 -0.12 0.07 -0.01 0.21 11 6 0.00 0.00 0.01 -0.05 0.08 0.04 -0.05 0.14 -0.04 12 1 -0.04 -0.02 0.13 -0.02 0.14 -0.10 -0.09 0.21 -0.03 13 1 -0.10 0.03 -0.12 0.05 -0.01 0.19 -0.11 0.15 -0.11 14 6 0.00 0.00 0.02 0.06 0.08 -0.03 0.04 0.13 0.07 15 1 -0.04 0.01 0.13 0.04 0.14 0.12 0.06 0.20 0.07 16 1 -0.11 -0.01 -0.10 -0.05 0.00 -0.19 0.08 0.14 0.12 17 8 -0.03 -0.01 -0.02 0.07 -0.07 -0.03 -0.05 -0.05 0.25 18 8 -0.03 0.02 -0.03 -0.09 -0.07 0.03 0.07 -0.03 -0.27 19 6 -0.04 0.00 -0.02 -0.01 -0.11 0.00 -0.01 -0.16 0.00 20 1 -0.02 0.00 -0.01 0.00 -0.03 0.00 -0.03 -0.41 -0.02 21 1 -0.04 0.00 -0.04 -0.01 -0.18 -0.01 0.00 -0.09 0.03 22 1 -0.19 -0.01 0.17 0.21 -0.09 -0.08 0.03 -0.17 0.10 23 1 -0.19 0.02 0.17 -0.20 -0.08 0.07 -0.01 -0.16 -0.13 4 5 6 A A A Frequencies -- 147.6728 174.5260 196.4441 Red. masses -- 2.8493 3.0880 1.7987 Frc consts -- 0.0366 0.0554 0.0409 IR Inten -- 10.6582 0.1693 0.0518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 -0.05 0.00 0.07 0.02 -0.02 -0.02 2 6 -0.01 0.00 -0.04 0.03 0.00 -0.03 0.02 -0.01 -0.02 3 6 -0.01 0.00 -0.05 0.04 0.00 -0.05 -0.01 -0.01 0.00 4 6 -0.04 0.00 -0.01 -0.03 0.00 0.05 -0.03 -0.02 0.04 5 6 0.00 0.01 0.00 0.02 0.01 -0.08 0.01 0.00 0.00 6 1 0.05 0.01 -0.01 0.07 -0.01 -0.08 0.02 0.00 0.00 7 6 0.00 0.00 0.01 0.01 0.00 -0.07 0.00 0.00 -0.02 8 1 0.07 0.01 0.00 0.07 0.02 -0.07 0.01 0.00 -0.02 9 1 -0.02 0.00 -0.06 0.05 0.00 -0.06 -0.03 0.00 -0.01 10 1 -0.02 0.00 -0.04 0.02 0.00 -0.05 0.05 0.00 -0.01 11 6 0.07 0.01 -0.07 0.13 0.00 -0.07 0.19 0.01 -0.05 12 1 0.08 0.02 -0.13 0.12 0.06 -0.10 0.35 -0.15 -0.33 13 1 0.10 -0.01 -0.03 0.14 -0.05 -0.04 0.46 0.19 0.15 14 6 0.10 0.01 -0.07 0.21 0.00 -0.08 -0.14 0.01 0.02 15 1 0.14 0.03 -0.18 0.26 0.02 -0.23 -0.29 -0.17 0.26 16 1 0.18 -0.02 0.00 0.33 -0.04 0.02 -0.38 0.20 -0.13 17 8 -0.11 0.01 0.16 -0.05 -0.01 0.03 -0.06 0.01 0.04 18 8 -0.12 -0.02 0.15 -0.07 0.00 0.04 0.03 0.01 -0.02 19 6 0.15 0.00 -0.10 -0.21 -0.01 0.17 -0.02 0.01 0.02 20 1 0.62 -0.01 0.01 -0.46 0.00 0.11 -0.03 -0.03 0.01 21 1 0.11 0.01 -0.56 -0.18 -0.03 0.43 -0.02 0.05 0.03 22 1 -0.09 -0.01 0.03 -0.14 0.00 0.14 0.04 -0.01 -0.05 23 1 -0.07 0.00 0.01 -0.11 0.00 0.10 -0.08 -0.01 0.08 7 8 9 A A A Frequencies -- 270.3362 298.0419 382.9604 Red. masses -- 6.4445 4.1345 3.2068 Frc consts -- 0.2775 0.2164 0.2771 IR Inten -- 0.5271 0.6978 1.0552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.13 -0.02 0.24 0.01 -0.10 0.00 0.00 -0.12 2 6 0.05 0.10 -0.09 0.02 -0.01 0.10 -0.13 -0.01 0.02 3 6 -0.05 0.09 0.07 0.03 0.02 0.11 -0.13 0.01 0.03 4 6 -0.05 0.13 0.06 0.23 0.02 -0.09 0.00 0.00 -0.12 5 6 0.12 -0.25 0.02 -0.06 -0.01 -0.08 -0.11 -0.01 0.18 6 1 0.22 -0.31 0.03 -0.10 -0.06 -0.03 -0.18 0.02 0.18 7 6 -0.10 -0.25 -0.02 -0.08 -0.03 -0.08 -0.10 0.00 0.17 8 1 -0.18 -0.31 -0.05 -0.14 0.01 -0.03 -0.15 -0.04 0.16 9 1 0.05 0.08 0.04 0.07 0.01 0.11 -0.20 0.02 0.06 10 1 -0.03 0.10 -0.08 0.03 -0.01 0.11 -0.20 -0.02 0.06 11 6 -0.06 0.06 0.04 0.04 0.00 0.09 0.12 0.00 -0.04 12 1 -0.10 0.11 0.09 0.04 0.00 0.08 0.21 0.01 -0.29 13 1 -0.11 -0.04 0.04 0.05 0.00 0.10 0.32 -0.01 0.17 14 6 0.05 0.06 -0.06 0.04 0.00 0.09 0.12 0.00 -0.05 15 1 0.09 0.11 -0.10 0.05 0.00 0.05 0.19 0.00 -0.29 16 1 0.10 -0.03 -0.07 0.07 -0.02 0.11 0.31 -0.01 0.15 17 8 -0.27 -0.05 0.07 -0.19 0.01 0.02 0.06 -0.01 -0.04 18 8 0.31 -0.05 -0.07 -0.13 -0.01 0.00 0.07 0.02 -0.04 19 6 0.01 0.05 0.01 -0.12 0.01 -0.05 0.02 0.00 0.02 20 1 0.00 -0.06 0.00 -0.03 0.00 -0.03 -0.08 0.00 0.00 21 1 0.02 0.33 0.03 -0.12 0.04 -0.12 0.02 0.00 0.12 22 1 -0.04 0.16 -0.01 0.47 0.02 -0.28 0.09 -0.02 -0.17 23 1 -0.08 0.16 0.10 0.47 0.01 -0.27 0.10 0.02 -0.17 10 11 12 A A A Frequencies -- 495.9845 551.0952 593.6514 Red. masses -- 4.9531 3.9410 4.2425 Frc consts -- 0.7179 0.7052 0.8809 IR Inten -- 4.7672 2.7975 0.1685 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.06 -0.21 0.23 0.13 -0.02 0.10 -0.07 -0.06 2 6 -0.10 -0.04 -0.01 0.01 0.01 0.14 -0.09 -0.19 -0.03 3 6 0.09 -0.05 0.01 -0.01 0.03 -0.14 0.10 0.12 0.00 4 6 -0.12 -0.06 0.19 -0.22 0.14 0.04 0.05 -0.05 0.24 5 6 0.20 0.01 -0.17 0.02 0.01 0.02 -0.18 0.00 0.19 6 1 0.20 0.01 -0.17 -0.11 -0.07 0.11 -0.31 -0.06 0.26 7 6 -0.20 0.00 0.17 -0.02 0.01 -0.02 0.13 -0.01 -0.11 8 1 -0.18 0.00 0.17 0.10 -0.06 -0.10 0.12 -0.06 -0.14 9 1 -0.04 -0.04 -0.07 0.02 0.04 0.08 0.01 0.13 -0.07 10 1 0.01 -0.04 0.08 -0.02 0.04 -0.09 0.04 -0.18 -0.03 11 6 0.02 0.13 0.08 -0.03 -0.12 -0.17 -0.01 0.09 -0.06 12 1 0.01 0.11 0.15 -0.07 -0.06 -0.12 -0.10 0.03 0.23 13 1 -0.05 0.13 0.01 -0.09 -0.08 -0.25 -0.20 -0.02 -0.21 14 6 -0.02 0.14 -0.07 0.03 -0.13 0.15 -0.04 0.04 -0.14 15 1 0.01 0.14 -0.17 0.06 -0.09 0.11 0.00 0.10 -0.20 16 1 0.08 0.11 0.02 0.08 -0.07 0.23 0.07 0.09 -0.01 17 8 0.07 -0.04 -0.07 0.01 -0.01 0.01 -0.04 0.03 0.05 18 8 -0.06 -0.05 0.07 0.00 -0.01 -0.01 0.02 0.03 -0.05 19 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 20 1 0.00 0.01 0.00 0.00 -0.03 0.00 -0.01 -0.01 -0.01 21 1 0.00 -0.04 0.00 0.00 -0.03 0.00 -0.01 -0.01 -0.01 22 1 0.25 0.01 -0.35 0.46 0.04 -0.14 0.15 0.14 -0.24 23 1 -0.25 0.02 0.35 -0.46 0.05 0.15 -0.11 -0.08 0.33 13 14 15 A A A Frequencies -- 603.0853 726.1142 750.4985 Red. masses -- 4.8887 1.3293 6.0954 Frc consts -- 1.0476 0.4129 2.0228 IR Inten -- 0.2597 32.3549 1.3391 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.24 -0.05 -0.02 0.06 0.03 0.01 -0.04 2 6 0.07 -0.22 -0.02 0.02 0.05 -0.01 0.00 0.00 0.00 3 6 -0.06 0.26 0.00 0.02 -0.06 -0.02 0.00 0.00 0.00 4 6 0.14 0.06 0.02 -0.05 0.01 0.06 0.03 0.00 -0.04 5 6 0.08 0.02 -0.05 0.01 0.03 0.03 0.09 -0.04 0.08 6 1 0.04 0.06 -0.07 -0.24 -0.06 0.16 -0.11 0.22 -0.05 7 6 -0.17 -0.01 0.18 0.00 -0.03 0.04 0.09 0.03 0.09 8 1 -0.29 0.01 0.23 -0.20 0.03 0.13 -0.11 -0.22 -0.06 9 1 0.04 0.25 -0.04 0.34 -0.10 -0.20 -0.15 0.02 0.09 10 1 -0.04 -0.22 -0.07 0.40 0.11 -0.23 -0.19 -0.03 0.11 11 6 -0.04 0.01 -0.18 0.00 0.00 -0.03 0.01 -0.01 0.01 12 1 -0.02 -0.08 -0.17 -0.01 0.02 -0.02 -0.01 0.03 0.03 13 1 0.02 -0.10 -0.06 -0.02 -0.01 -0.05 -0.01 -0.02 -0.01 14 6 -0.03 -0.07 -0.14 0.00 0.00 -0.03 0.01 0.01 0.01 15 1 -0.10 -0.02 0.18 -0.01 -0.02 -0.02 -0.01 -0.03 0.04 16 1 -0.20 0.09 -0.23 -0.02 0.02 -0.03 -0.02 0.02 -0.02 17 8 0.02 -0.02 -0.05 0.00 0.04 0.00 0.00 0.38 0.02 18 8 -0.03 -0.03 0.03 0.00 -0.04 -0.01 0.00 -0.38 -0.01 19 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.13 0.01 -0.14 20 1 -0.01 0.01 -0.01 -0.04 0.00 -0.02 -0.30 0.01 -0.22 21 1 -0.01 0.01 -0.01 -0.02 0.00 0.00 -0.14 0.01 -0.07 22 1 -0.07 0.14 0.28 0.35 0.04 -0.28 -0.27 -0.05 0.22 23 1 0.15 -0.19 -0.19 0.37 -0.04 -0.30 -0.28 0.06 0.24 16 17 18 A A A Frequencies -- 805.5740 815.7440 841.0570 Red. masses -- 1.2913 2.3122 1.9471 Frc consts -- 0.4937 0.9065 0.8115 IR Inten -- 3.2136 1.6900 0.0705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 -0.10 -0.04 0.00 -0.05 -0.01 -0.04 2 6 -0.01 -0.06 -0.01 -0.03 0.04 0.01 -0.03 -0.07 -0.04 3 6 0.00 0.04 -0.01 0.03 0.10 -0.02 -0.02 0.07 -0.04 4 6 -0.05 0.00 0.03 0.08 -0.05 -0.02 -0.05 0.01 -0.04 5 6 -0.04 -0.05 -0.02 0.08 0.10 0.04 0.00 0.00 0.00 6 1 0.45 0.26 -0.37 0.00 0.07 0.09 0.05 0.05 -0.04 7 6 0.02 0.01 0.00 -0.08 0.12 -0.05 0.00 -0.01 0.01 8 1 0.25 -0.16 -0.18 0.18 -0.02 -0.22 0.03 -0.05 -0.03 9 1 0.06 0.04 -0.08 -0.44 0.17 0.19 0.00 0.06 -0.21 10 1 -0.04 -0.06 -0.04 0.50 0.11 -0.29 -0.03 -0.06 -0.19 11 6 -0.03 0.04 0.03 0.02 0.00 0.00 0.10 0.11 0.09 12 1 0.09 -0.09 -0.15 0.02 -0.07 0.07 -0.11 0.40 0.36 13 1 0.15 0.15 0.17 0.00 0.04 -0.05 -0.23 -0.19 -0.11 14 6 -0.03 -0.04 0.04 -0.04 -0.05 0.05 0.10 -0.12 0.08 15 1 0.09 0.11 -0.13 0.05 0.00 -0.16 -0.11 -0.41 0.34 16 1 0.15 -0.16 0.16 0.13 -0.10 0.20 -0.23 0.19 -0.09 17 8 0.02 0.04 0.01 -0.06 -0.07 -0.05 0.00 0.00 0.00 18 8 0.01 -0.01 0.00 0.07 -0.09 0.05 0.00 0.01 0.00 19 6 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 20 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.08 0.00 0.00 0.00 -0.01 22 1 0.20 0.09 -0.21 0.11 0.03 -0.20 -0.01 0.02 -0.10 23 1 0.21 -0.09 -0.24 -0.11 -0.03 0.14 0.01 -0.02 -0.11 19 20 21 A A A Frequencies -- 852.3649 862.8731 891.2711 Red. masses -- 1.4783 2.0112 1.9011 Frc consts -- 0.6328 0.8823 0.8898 IR Inten -- 5.3510 4.8058 27.8459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.06 0.02 0.01 0.02 0.02 -0.04 2 6 -0.02 0.06 0.05 0.02 -0.02 0.00 0.00 -0.06 -0.03 3 6 -0.01 -0.04 0.05 -0.01 -0.03 0.01 0.00 -0.07 0.01 4 6 0.01 -0.02 0.04 -0.10 0.01 0.02 0.00 0.03 0.02 5 6 -0.04 -0.02 0.00 0.07 0.09 0.08 -0.05 0.09 0.04 6 1 0.32 0.24 -0.28 -0.08 -0.04 0.21 0.26 0.34 -0.21 7 6 0.01 0.01 0.01 -0.08 0.13 -0.08 0.07 0.06 -0.01 8 1 0.07 -0.04 -0.04 0.29 -0.12 -0.37 -0.43 0.38 0.35 9 1 -0.27 0.00 0.27 0.13 -0.05 -0.07 0.28 -0.10 -0.11 10 1 -0.13 0.04 0.20 -0.41 -0.08 0.26 -0.08 -0.07 -0.05 11 6 0.04 -0.07 -0.11 -0.01 0.00 0.07 -0.03 0.03 -0.04 12 1 -0.13 0.12 0.14 0.02 -0.01 0.00 -0.01 0.08 -0.12 13 1 -0.20 -0.24 -0.27 0.03 -0.06 0.15 0.01 0.10 -0.03 14 6 0.03 0.07 -0.04 0.02 0.03 -0.09 0.02 0.00 0.06 15 1 -0.10 -0.12 0.11 -0.05 -0.04 0.05 0.05 0.08 0.09 16 1 -0.15 0.27 -0.12 -0.10 0.02 -0.22 0.03 0.03 0.08 17 8 -0.01 0.00 -0.01 -0.03 -0.03 -0.02 -0.09 -0.06 -0.07 18 8 0.02 -0.01 0.01 0.04 -0.04 0.02 0.08 -0.05 0.06 19 6 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 -0.06 -0.01 20 1 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.08 0.00 21 1 0.01 0.04 0.00 0.00 -0.03 0.00 0.00 0.15 0.00 22 1 0.25 0.00 -0.19 -0.05 -0.05 0.15 -0.18 0.06 0.08 23 1 0.19 0.02 -0.06 0.31 -0.09 -0.37 0.01 0.09 0.05 22 23 24 A A A Frequencies -- 925.9422 950.1874 963.2888 Red. masses -- 2.0761 2.8143 1.6284 Frc consts -- 1.0487 1.4970 0.8903 IR Inten -- 6.4020 39.0051 15.4027 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.04 -0.01 -0.01 0.04 -0.05 0.04 0.12 2 6 -0.02 0.11 0.09 -0.02 0.02 0.04 0.02 -0.08 -0.04 3 6 0.02 0.10 -0.08 -0.01 0.02 -0.01 0.00 -0.08 0.00 4 6 -0.04 -0.03 -0.05 0.03 0.00 -0.06 0.03 0.03 -0.09 5 6 -0.06 0.01 -0.01 0.03 0.00 0.04 -0.01 0.00 0.00 6 1 0.05 0.21 -0.18 0.41 -0.07 -0.01 -0.13 -0.04 0.06 7 6 0.07 -0.01 0.02 -0.03 -0.02 -0.01 0.00 0.03 -0.02 8 1 -0.10 0.18 0.22 -0.36 -0.19 -0.07 0.07 0.11 0.02 9 1 0.16 0.08 -0.27 0.19 -0.01 -0.13 -0.03 -0.08 0.04 10 1 -0.02 0.10 0.20 0.06 0.03 0.03 -0.27 -0.11 0.04 11 6 0.04 -0.03 0.11 0.00 -0.01 0.04 -0.02 0.04 0.05 12 1 0.05 -0.21 0.26 0.01 -0.04 0.04 0.02 0.07 -0.08 13 1 0.02 -0.17 0.16 0.00 -0.08 0.07 0.04 0.10 0.09 14 6 -0.04 -0.03 -0.12 0.00 0.00 -0.05 0.02 0.02 -0.04 15 1 -0.07 -0.20 -0.26 -0.03 -0.06 -0.05 -0.01 0.05 0.09 16 1 -0.04 -0.16 -0.18 -0.02 -0.01 -0.07 -0.04 0.03 -0.10 17 8 -0.03 -0.05 -0.02 -0.03 0.14 -0.03 0.00 -0.02 0.00 18 8 0.02 -0.04 0.01 0.03 0.14 0.04 0.00 -0.04 0.00 19 6 0.00 0.07 0.00 -0.01 -0.30 -0.02 0.00 0.04 0.01 20 1 0.00 0.08 0.00 -0.01 -0.13 -0.02 0.01 0.03 0.01 21 1 0.00 0.18 0.01 -0.01 -0.44 -0.02 0.00 0.08 0.00 22 1 0.19 -0.23 0.06 0.24 -0.05 -0.12 0.55 0.14 -0.41 23 1 -0.27 -0.19 -0.01 -0.33 0.00 0.21 -0.39 0.10 0.29 25 26 27 A A A Frequencies -- 968.6784 1004.0187 1019.9843 Red. masses -- 1.4216 3.7321 2.4009 Frc consts -- 0.7859 2.2166 1.4717 IR Inten -- 2.6570 24.6066 9.7507 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.01 0.03 0.13 0.10 0.09 2 6 -0.04 -0.05 0.04 0.03 0.09 -0.06 -0.07 0.06 0.04 3 6 -0.04 -0.04 0.05 0.00 -0.03 -0.04 -0.02 -0.16 -0.02 4 6 0.01 0.04 -0.06 0.05 -0.05 0.06 0.04 -0.04 0.02 5 6 0.02 0.05 0.05 0.17 0.07 0.14 -0.05 0.01 -0.01 6 1 0.07 0.31 -0.14 0.02 0.25 0.07 0.03 0.13 -0.11 7 6 0.00 -0.04 0.03 0.15 -0.08 0.15 -0.02 -0.03 -0.02 8 1 0.28 -0.34 -0.26 0.13 -0.32 -0.01 -0.06 -0.10 -0.07 9 1 0.40 -0.10 -0.07 -0.27 -0.01 -0.11 -0.50 -0.11 -0.03 10 1 0.47 0.02 -0.18 -0.49 0.04 0.06 0.11 0.13 -0.41 11 6 -0.01 -0.02 0.00 -0.01 0.05 -0.02 -0.01 0.14 0.01 12 1 -0.01 0.03 -0.03 0.01 0.04 -0.06 0.00 0.27 -0.14 13 1 0.00 -0.11 0.06 0.02 0.18 -0.05 -0.02 0.18 -0.02 14 6 0.02 0.05 -0.04 -0.01 -0.07 0.03 -0.03 -0.10 -0.09 15 1 -0.03 0.01 0.06 0.03 -0.03 -0.05 -0.06 -0.24 -0.20 16 1 -0.04 0.18 -0.03 0.03 -0.22 0.00 -0.05 -0.12 -0.12 17 8 -0.01 -0.04 0.00 -0.05 -0.12 -0.02 0.00 0.03 -0.01 18 8 -0.03 0.01 -0.03 -0.06 0.12 -0.02 0.00 -0.02 -0.01 19 6 -0.01 0.04 -0.01 -0.17 0.01 -0.18 0.06 -0.01 0.06 20 1 -0.02 0.00 -0.02 -0.17 0.00 -0.18 0.05 0.00 0.06 21 1 -0.01 0.04 0.00 -0.17 0.01 -0.18 0.06 -0.02 0.06 22 1 -0.11 -0.03 0.12 0.11 0.02 -0.06 -0.05 0.01 0.30 23 1 -0.20 0.11 0.15 0.08 -0.02 0.07 0.07 -0.04 0.02 28 29 30 A A A Frequencies -- 1022.8507 1053.4965 1064.2801 Red. masses -- 1.9866 1.9920 2.1585 Frc consts -- 1.2246 1.3026 1.4405 IR Inten -- 9.9106 9.6112 76.7885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.03 0.03 0.01 0.06 0.03 0.03 0.01 2 6 0.02 0.12 -0.02 0.07 -0.04 -0.07 -0.01 0.02 0.04 3 6 -0.07 0.04 0.05 -0.06 -0.03 0.04 -0.06 -0.03 0.08 4 6 0.10 -0.08 0.06 -0.04 0.03 -0.06 0.02 -0.04 -0.01 5 6 -0.01 0.05 -0.01 0.03 0.03 0.03 -0.01 -0.10 0.00 6 1 -0.10 0.13 -0.05 -0.01 0.12 -0.02 0.32 -0.39 0.10 7 6 -0.07 -0.01 -0.03 -0.02 -0.02 -0.02 -0.04 0.11 -0.02 8 1 0.05 -0.18 -0.19 -0.14 -0.10 -0.04 0.30 0.39 0.10 9 1 0.49 -0.05 -0.42 0.08 -0.05 0.00 0.32 -0.09 -0.19 10 1 -0.39 0.07 0.18 -0.15 -0.07 0.05 0.07 0.05 -0.07 11 6 -0.03 0.02 -0.08 0.17 0.00 0.00 0.03 0.05 -0.05 12 1 -0.04 0.10 -0.14 -0.03 0.08 0.45 -0.05 0.21 -0.02 13 1 -0.01 0.00 -0.06 -0.23 -0.01 -0.40 -0.07 -0.10 -0.07 14 6 0.01 -0.08 0.05 -0.16 0.03 0.02 -0.05 -0.05 -0.03 15 1 0.02 -0.12 -0.03 0.04 0.17 -0.40 -0.03 -0.14 -0.22 16 1 -0.01 -0.09 0.02 0.24 -0.08 0.37 0.06 0.07 0.13 17 8 0.01 0.02 0.00 0.00 0.00 -0.01 0.07 -0.03 0.06 18 8 -0.02 -0.04 -0.02 -0.02 -0.01 -0.02 0.05 0.01 0.05 19 6 0.08 0.02 0.08 0.03 0.00 0.04 -0.11 0.02 -0.14 20 1 0.06 -0.02 0.08 0.02 -0.05 0.03 -0.10 -0.01 -0.13 21 1 0.08 0.01 0.08 0.03 -0.02 0.03 -0.10 0.01 -0.09 22 1 0.05 0.01 -0.12 0.02 -0.01 0.08 -0.03 0.03 0.06 23 1 -0.10 0.02 0.30 -0.01 0.01 -0.09 -0.06 -0.03 0.07 31 32 33 A A A Frequencies -- 1116.3814 1117.4081 1158.6210 Red. masses -- 1.9827 2.2884 1.5110 Frc consts -- 1.4559 1.6835 1.1951 IR Inten -- 3.8527 3.7277 12.7158 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.03 -0.04 -0.06 -0.03 0.00 0.01 0.00 2 6 -0.05 0.02 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 3 6 -0.03 0.00 -0.07 0.05 0.02 0.02 0.00 0.00 0.01 4 6 0.05 -0.08 0.03 -0.02 0.06 -0.02 0.00 -0.01 0.00 5 6 0.05 0.00 0.09 0.09 -0.01 0.15 0.03 -0.02 0.02 6 1 0.26 0.07 -0.01 0.40 0.13 -0.03 0.04 -0.03 0.02 7 6 -0.06 -0.01 -0.09 -0.07 -0.01 -0.14 0.03 0.02 0.01 8 1 -0.29 0.11 0.05 -0.48 0.14 0.07 0.02 0.03 0.03 9 1 -0.14 -0.01 -0.33 0.00 0.04 0.26 0.04 0.00 0.04 10 1 -0.09 0.05 -0.30 0.10 -0.02 0.21 0.02 0.00 0.02 11 6 0.00 -0.10 0.05 -0.03 0.06 -0.02 -0.01 0.01 0.00 12 1 0.01 -0.16 0.08 0.01 0.04 -0.09 -0.01 0.06 -0.04 13 1 0.02 -0.21 0.12 0.01 0.19 -0.04 0.01 -0.05 0.04 14 6 0.03 0.09 0.04 0.01 -0.07 -0.04 0.00 0.00 0.00 15 1 0.01 0.12 0.13 -0.01 -0.09 -0.01 -0.02 -0.06 -0.04 16 1 0.01 0.21 0.08 -0.04 -0.17 -0.14 0.01 0.05 0.04 17 8 0.05 -0.02 0.05 0.06 -0.03 0.06 0.02 0.01 -0.05 18 8 -0.04 -0.01 -0.04 -0.07 -0.02 -0.07 0.01 -0.01 -0.06 19 6 0.00 0.05 -0.01 0.00 0.08 0.00 -0.12 0.00 0.14 20 1 -0.02 -0.09 -0.01 -0.01 -0.14 -0.01 0.58 -0.01 0.31 21 1 0.00 -0.07 0.01 0.00 -0.12 -0.01 -0.23 0.01 -0.65 22 1 -0.09 0.39 -0.07 0.08 -0.31 0.04 -0.02 0.05 -0.02 23 1 -0.11 -0.38 -0.07 0.09 0.28 0.06 -0.03 -0.07 -0.03 34 35 36 A A A Frequencies -- 1170.0258 1180.2184 1204.9845 Red. masses -- 1.2205 1.1451 1.8971 Frc consts -- 0.9844 0.9397 1.6229 IR Inten -- 0.4393 45.7893 226.3377 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.02 -0.01 0.03 -0.01 0.00 0.01 0.00 2 6 -0.05 0.04 -0.05 0.02 0.00 0.01 -0.01 0.01 0.00 3 6 0.05 0.03 0.06 0.02 -0.01 0.00 -0.01 -0.01 -0.01 4 6 -0.02 -0.04 -0.02 -0.01 -0.02 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.03 -0.01 0.02 -0.06 0.06 -0.05 6 1 0.00 0.01 0.00 0.00 -0.02 0.04 -0.30 0.28 -0.14 7 6 0.01 0.00 0.00 0.03 0.00 0.01 -0.07 -0.06 -0.05 8 1 -0.01 0.00 0.00 -0.03 0.02 0.04 -0.25 -0.24 -0.15 9 1 0.29 0.03 0.48 0.13 0.00 0.30 0.09 -0.01 0.19 10 1 -0.28 0.07 -0.44 0.19 -0.03 0.37 0.10 -0.01 0.19 11 6 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.02 0.00 0.01 12 1 -0.01 0.07 -0.06 -0.04 0.28 -0.18 0.02 -0.02 0.04 13 1 0.00 0.11 -0.04 0.01 -0.04 0.05 -0.06 0.30 -0.22 14 6 0.01 0.01 0.01 -0.01 -0.02 0.00 0.02 0.00 0.01 15 1 0.01 0.04 0.05 -0.06 -0.27 -0.20 0.03 0.04 0.04 16 1 0.00 0.11 0.04 0.01 0.01 0.04 -0.08 -0.31 -0.25 17 8 0.00 0.00 0.00 -0.03 0.00 -0.02 0.10 -0.02 0.08 18 8 0.00 0.00 0.00 -0.04 0.00 -0.02 0.10 0.01 0.08 19 6 0.01 0.00 0.00 0.05 0.00 0.01 -0.10 0.00 -0.06 20 1 -0.02 0.01 -0.01 -0.09 -0.01 -0.03 0.08 0.04 0.00 21 1 0.01 -0.01 0.02 0.06 -0.01 0.11 -0.11 -0.02 -0.15 22 1 0.14 -0.31 0.12 -0.18 0.44 -0.16 -0.11 0.25 -0.08 23 1 -0.20 -0.38 -0.17 -0.18 -0.37 -0.16 -0.12 -0.23 -0.09 37 38 39 A A A Frequencies -- 1212.3506 1237.5365 1295.1848 Red. masses -- 1.0610 1.2275 1.1958 Frc consts -- 0.9188 1.1076 1.1819 IR Inten -- 0.2241 30.2809 2.8858 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 2 6 0.00 0.00 0.00 -0.04 0.01 0.02 -0.04 -0.01 -0.03 3 6 0.00 0.00 0.00 -0.04 -0.01 0.02 0.00 0.01 -0.05 4 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 0.02 0.02 5 6 0.01 0.00 0.00 0.01 -0.02 0.03 -0.01 0.00 0.01 6 1 -0.03 0.04 -0.02 0.23 -0.17 0.08 0.05 -0.01 0.01 7 6 0.00 0.00 0.00 0.01 0.02 0.03 -0.01 -0.01 0.00 8 1 0.04 0.05 0.03 0.23 0.14 0.08 0.09 0.06 0.03 9 1 0.00 0.00 -0.02 0.10 -0.03 -0.01 0.03 0.01 0.06 10 1 0.00 0.00 0.01 0.09 0.02 0.01 0.01 0.00 -0.04 11 6 0.00 0.00 0.00 0.04 0.00 -0.01 0.05 -0.03 0.01 12 1 0.00 0.02 0.00 0.05 -0.23 0.21 -0.08 0.54 -0.24 13 1 0.01 -0.02 0.01 -0.08 0.39 -0.31 -0.01 -0.41 0.13 14 6 0.00 0.00 0.00 0.04 -0.01 -0.01 -0.04 0.05 0.05 15 1 0.00 0.01 0.00 0.07 0.24 0.23 0.04 0.25 0.04 16 1 0.00 0.00 0.00 -0.10 -0.39 -0.34 -0.06 -0.52 -0.26 17 8 -0.03 -0.02 0.02 -0.03 0.01 -0.04 0.00 0.01 0.00 18 8 0.02 -0.02 -0.02 -0.03 -0.01 -0.04 0.00 0.00 0.00 19 6 0.00 0.03 0.00 0.03 0.00 0.03 0.00 0.00 0.00 20 1 -0.01 0.70 0.03 0.01 0.00 0.02 0.00 -0.02 0.00 21 1 0.00 -0.71 -0.02 0.03 -0.01 0.04 0.00 0.02 -0.01 22 1 0.00 0.00 0.00 -0.06 0.15 -0.04 0.05 -0.09 0.03 23 1 0.01 0.01 0.00 -0.06 -0.13 -0.04 0.03 0.04 0.04 40 41 42 A A A Frequencies -- 1306.2156 1308.6890 1368.4747 Red. masses -- 1.6871 1.2633 1.3168 Frc consts -- 1.6960 1.2748 1.4530 IR Inten -- 4.6328 0.0994 0.8689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.04 0.00 0.00 0.00 -0.02 0.04 -0.02 2 6 0.03 0.01 0.09 0.01 0.00 0.01 -0.02 0.01 -0.03 3 6 0.05 -0.02 0.08 0.00 0.00 0.01 0.02 0.01 0.03 4 6 -0.04 -0.05 -0.04 0.00 0.00 0.00 0.02 0.03 0.02 5 6 0.02 -0.02 -0.01 0.06 -0.06 0.04 0.00 0.00 0.00 6 1 -0.14 0.07 -0.03 -0.40 0.47 -0.20 0.00 0.01 -0.01 7 6 0.03 0.02 -0.01 -0.05 -0.06 -0.04 0.00 0.00 0.00 8 1 -0.21 -0.12 -0.07 0.41 0.45 0.24 0.00 0.01 0.01 9 1 -0.06 -0.01 -0.04 -0.01 0.00 0.01 -0.16 0.02 -0.28 10 1 -0.06 0.02 -0.06 0.00 0.01 -0.01 0.16 -0.01 0.27 11 6 0.02 0.10 -0.08 0.00 0.01 0.00 0.01 -0.08 0.06 12 1 0.02 -0.11 0.17 0.01 -0.03 0.01 -0.04 0.36 -0.26 13 1 0.06 -0.49 0.25 -0.01 -0.01 0.00 -0.06 0.26 -0.19 14 6 -0.04 -0.08 -0.06 0.00 -0.01 -0.01 -0.02 -0.08 -0.07 15 1 0.11 0.54 0.35 0.00 0.02 0.03 0.06 0.34 0.27 16 1 0.04 -0.09 0.02 0.02 0.02 0.02 0.08 0.25 0.20 17 8 0.00 -0.01 0.01 -0.01 0.03 -0.03 0.00 0.00 0.00 18 8 0.00 0.01 0.00 0.01 0.03 0.03 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.00 -0.29 -0.01 0.00 0.01 0.00 21 1 0.01 0.03 0.03 0.00 -0.22 -0.01 0.00 0.03 0.00 22 1 -0.06 0.13 -0.08 -0.02 0.03 -0.01 0.10 -0.24 0.08 23 1 -0.09 -0.14 -0.08 0.01 0.00 0.00 -0.12 -0.23 -0.09 43 44 45 A A A Frequencies -- 1397.9095 1419.7415 1462.1144 Red. masses -- 1.6051 2.2288 1.3336 Frc consts -- 1.8480 2.6469 1.6798 IR Inten -- 3.0990 77.5572 4.4671 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.01 -0.03 0.01 0.00 0.00 0.00 2 6 0.05 0.03 0.10 0.00 0.03 -0.04 -0.01 0.01 -0.01 3 6 -0.04 0.04 -0.10 0.00 -0.03 -0.05 -0.01 0.00 -0.02 4 6 -0.01 -0.06 0.00 0.02 0.04 0.01 0.01 0.00 0.00 5 6 0.00 0.00 0.00 -0.06 0.20 0.00 -0.05 0.03 -0.03 6 1 0.02 0.00 -0.01 0.42 -0.21 0.19 0.10 -0.13 0.04 7 6 0.00 0.00 0.00 -0.07 -0.20 -0.01 0.04 0.03 0.03 8 1 -0.03 0.00 0.01 0.43 0.18 0.20 -0.10 -0.13 -0.06 9 1 0.22 0.03 0.33 -0.01 -0.02 0.24 0.03 0.00 0.05 10 1 -0.21 0.06 -0.30 0.01 0.00 0.23 0.01 0.00 0.04 11 6 0.02 -0.05 0.09 -0.01 0.07 -0.01 0.00 0.00 0.00 12 1 0.00 0.23 -0.13 0.04 -0.17 0.11 -0.01 0.02 0.01 13 1 -0.06 0.17 -0.10 0.03 -0.24 0.17 0.01 -0.01 0.02 14 6 -0.03 -0.04 -0.10 -0.01 -0.06 -0.01 0.00 -0.01 0.00 15 1 0.01 0.23 0.16 0.05 0.17 0.12 0.02 0.06 0.03 16 1 0.07 0.18 0.12 0.04 0.21 0.18 -0.01 0.03 0.01 17 8 0.00 0.00 0.00 0.02 0.04 0.00 -0.03 -0.02 -0.03 18 8 0.00 0.00 0.00 0.02 -0.04 0.00 0.04 -0.02 0.03 19 6 0.00 -0.01 0.00 -0.02 -0.01 -0.02 0.00 0.12 0.00 20 1 0.00 0.04 0.00 0.02 0.05 0.00 0.00 -0.70 -0.03 21 1 0.00 0.04 0.00 -0.02 0.04 -0.01 0.00 -0.63 -0.03 22 1 -0.19 0.38 -0.14 -0.04 0.04 0.00 0.01 0.00 0.00 23 1 0.21 0.36 0.16 -0.05 -0.07 -0.02 0.01 0.01 0.02 46 47 48 A A A Frequencies -- 1468.7688 1519.5515 1537.8347 Red. masses -- 1.9539 1.1454 1.2916 Frc consts -- 2.4835 1.5582 1.7996 IR Inten -- 17.5440 1.6700 2.1790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 0.03 -0.02 0.02 -0.01 0.08 -0.01 2 6 0.09 -0.04 0.13 -0.02 0.01 -0.02 0.00 -0.02 0.00 3 6 0.10 0.03 0.13 0.02 0.01 0.02 0.01 0.02 0.01 4 6 -0.05 0.04 -0.05 -0.03 -0.02 -0.03 -0.02 -0.08 -0.01 5 6 -0.02 0.09 -0.01 0.00 0.00 0.00 -0.01 0.03 0.00 6 1 0.13 -0.09 0.09 0.00 0.01 0.00 0.02 -0.02 0.03 7 6 -0.01 -0.09 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 8 1 0.11 0.04 0.08 0.00 0.01 0.00 0.02 0.02 0.03 9 1 -0.28 0.05 -0.43 -0.02 0.02 -0.04 0.04 0.02 0.01 10 1 -0.28 0.00 -0.43 0.03 0.01 0.05 0.04 -0.02 0.02 11 6 -0.01 -0.06 -0.01 -0.01 -0.04 -0.04 -0.01 -0.04 -0.05 12 1 -0.03 0.19 -0.21 -0.25 0.26 0.35 -0.24 0.24 0.34 13 1 -0.04 0.13 -0.13 0.35 0.23 0.23 0.34 0.24 0.21 14 6 -0.01 0.05 -0.01 0.01 -0.05 0.04 -0.01 0.04 -0.04 15 1 -0.04 -0.16 -0.21 0.24 0.27 -0.34 -0.24 -0.26 0.35 16 1 -0.05 -0.12 -0.14 -0.35 0.26 -0.20 0.34 -0.27 0.18 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 20 1 0.00 -0.08 -0.01 0.00 0.00 0.00 -0.11 0.00 -0.03 21 1 -0.01 -0.08 -0.01 0.00 0.02 0.00 -0.01 0.00 -0.11 22 1 -0.13 0.16 -0.13 -0.02 0.10 -0.01 0.07 -0.08 0.05 23 1 -0.13 -0.10 -0.12 0.03 0.10 0.02 0.07 0.08 0.05 49 50 51 A A A Frequencies -- 1560.1109 1564.7505 1581.6106 Red. masses -- 2.6476 2.8876 1.0957 Frc consts -- 3.7967 4.1655 1.6149 IR Inten -- 2.2193 1.6262 6.4998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.18 -0.03 -0.14 0.21 -0.13 0.00 0.00 0.00 2 6 0.04 0.03 0.05 0.12 -0.10 0.14 0.00 0.00 0.00 3 6 -0.06 -0.09 -0.07 -0.10 -0.02 -0.11 0.00 0.00 0.00 4 6 0.11 0.25 0.09 0.10 -0.03 0.10 0.00 0.00 0.00 5 6 0.00 -0.06 0.00 0.01 0.03 0.00 0.01 0.00 0.00 6 1 -0.02 0.04 -0.07 -0.02 -0.02 0.05 0.00 0.00 0.01 7 6 -0.01 0.06 0.01 0.00 -0.03 0.00 0.01 0.00 0.00 8 1 0.00 -0.03 -0.08 0.02 0.02 0.03 0.00 0.00 0.01 9 1 -0.07 -0.10 -0.01 0.17 -0.05 0.24 0.00 0.00 0.00 10 1 -0.18 0.04 -0.21 -0.07 -0.10 -0.17 0.00 0.00 0.00 11 6 0.00 0.00 -0.03 0.01 -0.01 0.03 0.00 -0.01 -0.01 12 1 -0.19 0.11 0.41 -0.01 0.00 0.11 -0.04 0.05 0.05 13 1 0.31 0.13 0.25 0.03 0.05 0.02 0.06 0.03 0.04 14 6 -0.01 0.00 -0.04 -0.01 0.00 0.00 0.00 0.01 -0.01 15 1 -0.10 -0.08 0.16 0.14 0.09 -0.39 -0.04 -0.05 0.05 16 1 0.17 -0.06 0.12 -0.26 0.14 -0.20 0.06 -0.04 0.04 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 19 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 -0.06 20 1 -0.05 0.00 -0.01 0.03 0.00 0.00 0.69 -0.01 0.15 21 1 0.00 0.00 -0.06 0.00 0.00 0.03 0.06 -0.03 0.68 22 1 -0.14 0.04 -0.11 0.17 -0.50 0.10 0.00 0.00 0.00 23 1 -0.24 -0.38 -0.16 -0.01 -0.28 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3019.1760 3020.5784 3038.5392 Red. masses -- 1.0721 1.0609 1.0683 Frc consts -- 5.7579 5.7030 5.8115 IR Inten -- 23.0413 91.2084 72.2155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.01 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 10 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 11 6 0.02 -0.02 -0.03 0.00 0.00 0.01 -0.03 0.03 0.05 12 1 0.11 0.03 0.03 -0.05 -0.02 -0.02 -0.23 -0.08 -0.07 13 1 -0.38 0.17 0.35 0.06 -0.02 -0.05 0.54 -0.24 -0.50 14 6 -0.03 -0.03 0.05 0.01 0.00 0.00 -0.02 -0.02 0.03 15 1 -0.17 0.06 -0.03 -0.04 0.01 -0.01 -0.18 0.07 -0.04 16 1 0.55 0.26 -0.52 -0.05 -0.03 0.05 0.37 0.17 -0.35 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 -0.01 -0.01 0.00 -0.07 0.00 0.00 0.00 20 1 -0.03 0.00 0.10 -0.24 -0.04 0.88 0.01 0.00 -0.04 21 1 0.04 0.00 -0.01 0.38 0.00 -0.07 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3066.9436 3073.2406 3086.6208 Red. masses -- 1.0914 1.1084 1.0957 Frc consts -- 6.0486 6.1682 6.1506 IR Inten -- 10.9993 95.9720 29.3311 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 9 1 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 10 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 11 6 0.05 0.01 0.01 -0.01 0.00 0.00 -0.07 -0.01 -0.01 12 1 -0.50 -0.19 -0.18 0.15 0.06 0.05 0.67 0.25 0.24 13 1 -0.06 0.03 0.07 0.02 -0.01 -0.03 0.17 -0.08 -0.17 14 6 -0.07 0.02 -0.01 0.00 0.00 0.00 -0.05 0.01 0.00 15 1 0.70 -0.30 0.21 0.02 -0.01 0.01 0.48 -0.21 0.15 16 1 0.10 0.06 -0.12 0.00 0.00 0.00 0.12 0.06 -0.12 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.00 0.00 -0.09 0.00 0.04 0.01 0.00 -0.01 20 1 0.00 0.00 -0.01 0.08 0.01 -0.35 -0.03 0.00 0.11 21 1 0.08 0.00 -0.01 0.90 0.00 -0.12 -0.12 0.00 0.02 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.8307 3159.5612 3172.1563 Red. masses -- 1.0847 1.0875 1.0912 Frc consts -- 6.3569 6.3963 6.4691 IR Inten -- 8.9868 5.2718 46.5818 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 0.02 0.02 0.03 -0.02 -0.02 -0.03 2 6 0.00 -0.03 0.00 0.00 -0.06 -0.01 0.01 -0.05 0.00 3 6 -0.01 -0.06 0.00 0.01 0.05 0.00 -0.01 -0.03 0.00 4 6 -0.02 0.02 -0.03 0.00 -0.01 0.00 0.03 -0.02 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.08 0.68 -0.03 -0.06 -0.57 0.03 0.04 0.36 -0.01 10 1 -0.03 0.35 0.04 -0.05 0.66 0.08 -0.04 0.58 0.07 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.00 13 1 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 -0.03 0.01 -0.01 -0.02 0.01 -0.01 16 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.22 -0.20 -0.29 -0.25 -0.22 -0.33 0.26 0.22 0.34 23 1 0.24 -0.26 0.32 -0.04 0.05 -0.05 -0.28 0.29 -0.37 61 62 63 A A A Frequencies -- 3186.8524 3252.9836 3277.1303 Red. masses -- 1.0972 1.0913 1.0974 Frc consts -- 6.5657 6.8041 6.9440 IR Inten -- 31.6668 2.9539 3.5286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.01 0.02 -0.02 -0.05 -0.07 6 1 0.00 0.00 0.00 -0.08 -0.19 -0.28 0.20 0.52 0.75 7 6 0.00 0.00 0.00 -0.02 0.05 -0.06 -0.01 0.02 -0.02 8 1 0.00 0.00 0.00 0.17 -0.57 0.72 0.06 -0.21 0.26 9 1 -0.03 -0.25 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.02 0.29 0.03 0.00 0.00 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 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 1 0.32 0.29 0.43 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.35 -0.37 0.46 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.651171769.997391885.26681 X 0.99988 0.00016 0.01531 Y 0.00001 0.99994 -0.01113 Z -0.01531 0.01113 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09169 0.04893 0.04594 Rotational constants (GHZ): 1.91048 1.01963 0.95729 1 imaginary frequencies ignored. Zero-point vibrational energy 509119.2 (Joules/Mol) 121.68241 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.97 169.35 212.47 251.10 282.64 (Kelvin) 388.95 428.82 550.99 713.61 792.90 854.13 867.70 1044.72 1079.80 1159.04 1173.67 1210.09 1226.36 1241.48 1282.34 1332.22 1367.11 1385.96 1393.71 1444.56 1467.53 1471.65 1515.74 1531.26 1606.22 1607.70 1667.00 1683.40 1698.07 1733.70 1744.30 1780.54 1863.48 1879.35 1882.91 1968.93 2011.28 2042.69 2103.65 2113.23 2186.29 2212.60 2244.65 2251.32 2275.58 4343.92 4345.93 4371.77 4412.64 4421.70 4440.95 4537.65 4545.90 4564.02 4585.16 4680.31 4715.05 Zero-point correction= 0.193913 (Hartree/Particle) Thermal correction to Energy= 0.203172 Thermal correction to Enthalpy= 0.204116 Thermal correction to Gibbs Free Energy= 0.159370 Sum of electronic and zero-point Energies= -500.296147 Sum of electronic and thermal Energies= -500.286889 Sum of electronic and thermal Enthalpies= -500.285945 Sum of electronic and thermal Free Energies= -500.330691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.492 36.349 94.176 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.534 Vibrational 125.715 30.387 23.673 Vibration 1 0.598 1.967 4.091 Vibration 2 0.608 1.935 3.138 Vibration 3 0.617 1.905 2.702 Vibration 4 0.627 1.874 2.386 Vibration 5 0.636 1.845 2.166 Vibration 6 0.674 1.728 1.594 Vibration 7 0.691 1.677 1.428 Vibration 8 0.752 1.507 1.027 Vibration 9 0.852 1.259 0.668 Vibration 10 0.906 1.137 0.542 Vibration 11 0.951 1.045 0.461 Vibration 12 0.961 1.025 0.444 Q Log10(Q) Ln(Q) Total Bot 0.495472D-73 -73.304981 -168.790956 Total V=0 0.773991D+16 15.888736 36.585166 Vib (Bot) 0.105751D-86 -86.975715 -200.268985 Vib (Bot) 1 0.285331D+01 0.455349 1.048480 Vib (Bot) 2 0.173709D+01 0.239822 0.552212 Vib (Bot) 3 0.137401D+01 0.137991 0.317735 Vib (Bot) 4 0.115298D+01 0.061821 0.142349 Vib (Bot) 5 0.101639D+01 0.007061 0.016259 Vib (Bot) 6 0.714771D+00 -0.145833 -0.335794 Vib (Bot) 7 0.638789D+00 -0.194643 -0.448181 Vib (Bot) 8 0.471147D+00 -0.326844 -0.752586 Vib (Bot) 9 0.332547D+00 -0.478148 -1.100975 Vib (Bot) 10 0.284465D+00 -0.545971 -1.257144 Vib (Bot) 11 0.253169D+00 -0.596590 -1.373699 Vib (Bot) 12 0.246807D+00 -0.607642 -1.399148 Vib (V=0) 0.165197D+03 2.218002 5.107138 Vib (V=0) 1 0.339679D+01 0.531069 1.222830 Vib (V=0) 2 0.230762D+01 0.363164 0.836216 Vib (V=0) 3 0.196216D+01 0.292734 0.674045 Vib (V=0) 4 0.175673D+01 0.244704 0.563452 Vib (V=0) 5 0.163272D+01 0.212912 0.490247 Vib (V=0) 6 0.137229D+01 0.137447 0.316484 Vib (V=0) 7 0.131120D+01 0.117670 0.270945 Vib (V=0) 8 0.118701D+01 0.074453 0.171435 Vib (V=0) 9 0.110049D+01 0.041586 0.095755 Vib (V=0) 10 0.107526D+01 0.031512 0.072560 Vib (V=0) 11 0.106044D+01 0.025487 0.058685 Vib (V=0) 12 0.105760D+01 0.024320 0.055999 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.635558D+06 5.803155 13.362258 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040597 0.000080747 -0.000062073 2 6 0.009602901 0.003383655 -0.005435782 3 6 0.009077245 -0.003118816 -0.005711459 4 6 -0.000018500 -0.000044447 -0.000030353 5 6 -0.009676137 -0.003348983 0.005466768 6 1 0.000003525 0.000020879 -0.000006905 7 6 -0.008994898 0.003061130 0.005644065 8 1 -0.000020373 0.000023875 0.000036022 9 1 0.000024311 -0.000006966 -0.000026483 10 1 -0.000020300 0.000002745 0.000010742 11 6 -0.000000720 -0.000026399 0.000015881 12 1 -0.000003548 0.000002493 0.000001685 13 1 0.000006141 0.000003944 0.000000646 14 6 -0.000014376 0.000031531 0.000006897 15 1 -0.000001119 -0.000006946 0.000008728 16 1 -0.000002659 0.000003242 -0.000002085 17 8 -0.000022386 0.000017128 -0.000028338 18 8 0.000067256 -0.000018738 0.000057419 19 6 -0.000003296 -0.000043336 0.000011773 20 1 0.000004620 -0.000006654 -0.000009297 21 1 -0.000005240 -0.000006088 -0.000005332 22 1 -0.000025463 -0.000014443 0.000028824 23 1 -0.000017581 0.000010444 0.000028655 ------------------------------------------------------------------- Cartesian Forces: Max 0.009676137 RMS 0.002731611 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008141351 RMS 0.001003281 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00189 0.00282 0.00498 0.00718 0.01100 Eigenvalues --- 0.01191 0.01257 0.01371 0.01509 0.01926 Eigenvalues --- 0.02026 0.02351 0.02716 0.03098 0.03597 Eigenvalues --- 0.03837 0.03916 0.04415 0.04867 0.05092 Eigenvalues --- 0.05294 0.06232 0.06706 0.06847 0.07230 Eigenvalues --- 0.07791 0.08474 0.09083 0.09918 0.10169 Eigenvalues --- 0.10558 0.11476 0.11660 0.11772 0.12848 Eigenvalues --- 0.14285 0.17264 0.18163 0.23159 0.25014 Eigenvalues --- 0.26657 0.27270 0.28464 0.30422 0.32059 Eigenvalues --- 0.32124 0.32213 0.32284 0.32659 0.32990 Eigenvalues --- 0.33129 0.33664 0.33935 0.34983 0.35383 Eigenvalues --- 0.35485 0.35525 0.38620 0.39188 0.41014 Eigenvalues --- 0.440851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 63.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00079495 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64864 -0.00012 0.00000 0.00015 0.00015 2.64879 R2 2.63206 -0.00044 0.00000 -0.00014 -0.00014 2.63192 R3 2.05674 0.00000 0.00000 0.00001 0.00001 2.05675 R4 4.33557 -0.00814 0.00000 0.00000 0.00000 4.33557 R5 4.85215 -0.00339 0.00000 0.00067 0.00067 4.85282 R6 2.05767 0.00000 0.00000 -0.00002 -0.00002 2.05765 R7 2.86533 -0.00023 0.00000 0.00005 0.00005 2.86538 R8 2.65625 -0.00021 0.00000 0.00007 0.00007 2.65632 R9 4.15740 -0.00701 0.00000 0.00000 0.00000 4.15740 R10 4.74495 -0.00259 0.00000 -0.00131 -0.00131 4.74364 R11 2.05838 0.00042 0.00000 -0.00001 -0.00001 2.05837 R12 2.87024 -0.00018 0.00000 0.00006 0.00006 2.87029 R13 2.05616 0.00000 0.00000 -0.00002 -0.00002 2.05614 R14 2.03953 0.00131 0.00000 -0.00001 -0.00001 2.03952 R15 2.67111 0.00061 0.00000 -0.00016 -0.00016 2.67096 R16 2.62693 -0.00001 0.00000 0.00034 0.00034 2.62727 R17 2.04184 0.00111 0.00000 -0.00006 -0.00006 2.04178 R18 2.63942 -0.00013 0.00000 -0.00017 -0.00017 2.63925 R19 4.97136 -0.00136 0.00000 -0.00334 -0.00334 4.96801 R20 2.07038 0.00000 0.00000 0.00000 0.00000 2.07037 R21 2.07572 0.00000 0.00000 -0.00001 -0.00001 2.07571 R22 2.94430 -0.00059 0.00000 -0.00008 -0.00008 2.94422 R23 2.07100 0.00000 0.00000 0.00002 0.00002 2.07102 R24 2.07683 0.00000 0.00000 0.00000 0.00000 2.07683 R25 2.68534 0.00029 0.00000 0.00023 0.00023 2.68556 R26 2.69036 0.00021 0.00000 -0.00022 -0.00022 2.69014 R27 2.07682 -0.00001 0.00000 -0.00003 -0.00003 2.07679 R28 2.07277 0.00000 0.00000 -0.00001 -0.00001 2.07275 A1 2.06511 -0.00017 0.00000 0.00005 0.00005 2.06516 A2 2.09882 0.00007 0.00000 -0.00003 -0.00003 2.09879 A3 2.09841 0.00010 0.00000 0.00022 0.00022 2.09863 A4 1.72765 0.00007 0.00000 -0.00053 -0.00053 1.72712 A5 1.58149 -0.00037 0.00000 -0.00095 -0.00095 1.58054 A6 2.07509 -0.00015 0.00000 -0.00004 -0.00004 2.07505 A7 2.08572 0.00036 0.00000 -0.00027 -0.00027 2.08545 A8 1.76301 0.00015 0.00000 0.00062 0.00062 1.76364 A9 1.65493 -0.00020 0.00000 0.00047 0.00047 1.65540 A10 1.48097 -0.00010 0.00000 0.00102 0.00102 1.48199 A11 2.07711 0.00040 0.00000 0.00055 0.00055 2.07766 A12 2.01545 -0.00021 0.00000 0.00005 0.00005 2.01551 A13 1.75862 0.00003 0.00000 0.00059 0.00059 1.75921 A14 1.59996 -0.00026 0.00000 0.00105 0.00105 1.60102 A15 2.06931 -0.00026 0.00000 -0.00005 -0.00005 2.06926 A16 2.07038 0.00038 0.00000 0.00003 0.00003 2.07041 A17 1.74934 0.00070 0.00000 -0.00056 -0.00056 1.74878 A18 1.69379 -0.00037 0.00000 -0.00020 -0.00020 1.69360 A19 2.12727 0.00009 0.00000 -0.00022 -0.00022 2.12705 A20 2.00746 -0.00031 0.00000 0.00009 0.00009 2.00755 A21 2.05698 -0.00026 0.00000 -0.00004 -0.00004 2.05694 A22 2.09992 0.00014 0.00000 0.00022 0.00022 2.10014 A23 2.10233 0.00012 0.00000 -0.00001 -0.00001 2.10232 A24 1.84673 0.00048 0.00000 0.00073 0.00073 1.84746 A25 1.89680 -0.00093 0.00000 -0.00055 -0.00055 1.89625 A26 2.18777 -0.00110 0.00000 -0.00033 -0.00033 2.18745 A27 1.98444 0.00008 0.00000 -0.00002 -0.00002 1.98442 A28 1.89597 -0.00007 0.00000 -0.00009 -0.00009 1.89588 A29 1.88202 0.00005 0.00000 -0.00071 -0.00071 1.88131 A30 1.89095 -0.00072 0.00000 0.00045 0.00045 1.89140 A31 2.16663 -0.00103 0.00000 0.00062 0.00062 2.16725 A32 1.88528 0.00010 0.00000 0.00015 0.00015 1.88543 A33 1.97222 0.00000 0.00000 0.00002 0.00002 1.97224 A34 1.35621 -0.00197 0.00000 0.00106 0.00106 1.35727 A35 1.91070 0.00004 0.00000 -0.00002 -0.00002 1.91068 A36 1.88139 0.00004 0.00000 0.00005 0.00005 1.88144 A37 1.96235 -0.00014 0.00000 -0.00006 -0.00007 1.96229 A38 1.84777 -0.00003 0.00000 -0.00003 -0.00003 1.84774 A39 1.94842 0.00003 0.00000 0.00004 0.00004 1.94846 A40 1.90848 0.00006 0.00000 0.00004 0.00004 1.90851 A41 1.96084 -0.00018 0.00000 0.00009 0.00009 1.96093 A42 1.90894 0.00007 0.00000 0.00010 0.00010 1.90904 A43 1.88736 0.00004 0.00000 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AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 9 minutes 40.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 16:55:21 2018.