Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10043939/Gau-3438.inp" -scrdir="/home/scan-user-1/run/10043939/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 3439. 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: ES64L-G09RevD.01 24-Apr-2013 20-Feb-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1253320.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine, ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.09288 0.04644 0. C 1.00143 -0.58388 0.84103 C 1.00194 2.2224 0.84199 C -0.09278 1.59301 0.00079 H -0.2086 -0.34507 -1.02437 H -0.95455 -0.33636 0.57511 H -0.20894 1.98563 -1.02308 H -0.9541 1.97531 0.57676 C 2.59904 0.21082 -0.44586 H 2.57655 -0.2435 -1.45405 C 2.59911 1.42807 -0.44568 H 2.576 1.88272 -1.45374 H 1.01911 3.32845 0.88797 H 1.01819 -1.68996 0.88629 C 1.34421 1.54944 1.98215 H 1.42207 2.18785 2.84753 C 1.34391 0.08823 1.98168 H 1.42128 -0.55079 2.84665 O 3.67034 1.97129 0.25371 O 3.67001 -0.33275 0.25403 C 4.27308 0.81925 0.87251 H 4.05455 0.81964 1.94961 H 5.33603 0.81925 0.59648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5173 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5466 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1027 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1044 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.2 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.1071 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.3675 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5173 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.2 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.1071 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.3675 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1027 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1044 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.106 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.2173 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.3901 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1061 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.3899 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0782 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4612 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0782 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4399 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4399 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.099 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.5255 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 116.3023 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 97.4738 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.8255 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.2664 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.1881 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 92.834 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 116.6549 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 116.0267 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 111.9503 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 97.3831 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 116.9444 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 92.8389 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 116.6555 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 116.021 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 111.9476 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 97.3893 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 116.9441 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 114.5285 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.8284 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.2653 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 116.301 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 97.4674 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.1895 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 111.719 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 111.1729 calculate D2E/DX2 analytically ! ! A27 A(2,9,20) 97.1065 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 114.2611 calculate D2E/DX2 analytically ! ! A29 A(10,9,20) 108.2998 calculate D2E/DX2 analytically ! ! A30 A(11,9,20) 113.0111 calculate D2E/DX2 analytically ! ! A31 A(3,11,9) 111.168 calculate D2E/DX2 analytically ! ! A32 A(3,11,12) 111.7063 calculate D2E/DX2 analytically ! ! A33 A(3,11,19) 97.1175 calculate D2E/DX2 analytically ! ! A34 A(9,11,12) 114.2616 calculate D2E/DX2 analytically ! ! A35 A(9,11,19) 113.0143 calculate D2E/DX2 analytically ! ! A36 A(12,11,19) 108.304 calculate D2E/DX2 analytically ! ! A37 A(3,15,16) 113.3206 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 119.4587 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 126.3269 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 119.4594 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 113.318 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 126.3271 calculate D2E/DX2 analytically ! ! A43 A(11,19,21) 103.0723 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 103.0678 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.2713 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.7336 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 107.2862 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.752 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 107.3028 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.0265 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -65.1749 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 178.4905 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 34.459 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 66.2343 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -50.1003 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 165.8683 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 178.4749 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 62.1403 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -81.8911 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0238 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 134.0268 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -108.6855 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -133.9751 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0278 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 117.3155 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 108.74 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -117.257 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0307 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -66.6626 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 62.2843 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,20) -179.6332 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,10) 53.617 calculate D2E/DX2 analytically ! ! D23 D(14,2,9,11) -177.4361 calculate D2E/DX2 analytically ! ! D24 D(14,2,9,20) -59.3536 calculate D2E/DX2 analytically ! ! D25 D(17,2,9,10) 176.6313 calculate D2E/DX2 analytically ! ! D26 D(17,2,9,11) -54.4219 calculate D2E/DX2 analytically ! ! D27 D(17,2,9,20) 63.6606 calculate D2E/DX2 analytically ! ! D28 D(1,2,17,15) -36.2583 calculate D2E/DX2 analytically ! ! D29 D(1,2,17,18) 133.5898 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,15) 60.562 calculate D2E/DX2 analytically ! ! D31 D(9,2,17,18) -129.5899 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,15) 179.8166 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,18) -10.3353 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 65.1486 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -66.267 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) -178.5051 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -178.5169 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 50.0675 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -62.1706 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -34.494 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) -165.9096 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 81.8523 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -62.3081 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 66.625 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,19) 179.6019 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,9) 177.41 calculate D2E/DX2 analytically ! ! D47 D(13,3,11,12) -53.6569 calculate D2E/DX2 analytically ! ! D48 D(13,3,11,19) 59.32 calculate D2E/DX2 analytically ! ! D49 D(15,3,11,9) 54.3938 calculate D2E/DX2 analytically ! ! D50 D(15,3,11,12) -176.6731 calculate D2E/DX2 analytically ! ! D51 D(15,3,11,19) -63.6962 calculate D2E/DX2 analytically ! ! D52 D(4,3,15,16) -133.5938 calculate D2E/DX2 analytically ! ! D53 D(4,3,15,17) 36.2632 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,16) 129.5784 calculate D2E/DX2 analytically ! ! D55 D(11,3,15,17) -60.5647 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,16) 10.3231 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,17) -179.8199 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) 0.0174 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) -127.5405 calculate D2E/DX2 analytically ! ! D60 D(2,9,11,19) 108.007 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,3) 127.5966 calculate D2E/DX2 analytically ! ! D62 D(10,9,11,12) 0.0387 calculate D2E/DX2 analytically ! ! D63 D(10,9,11,19) -124.4138 calculate D2E/DX2 analytically ! ! D64 D(20,9,11,3) -107.9598 calculate D2E/DX2 analytically ! ! D65 D(20,9,11,12) 124.4822 calculate D2E/DX2 analytically ! ! D66 D(20,9,11,19) 0.0298 calculate D2E/DX2 analytically ! ! D67 D(2,9,20,21) -108.9514 calculate D2E/DX2 analytically ! ! D68 D(10,9,20,21) 135.326 calculate D2E/DX2 analytically ! ! D69 D(11,9,20,21) 7.6892 calculate D2E/DX2 analytically ! ! D70 D(3,11,19,21) 108.9075 calculate D2E/DX2 analytically ! ! D71 D(9,11,19,21) -7.7347 calculate D2E/DX2 analytically ! ! D72 D(12,11,19,21) -135.3778 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,2) 0.0039 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,18) -168.406 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) 168.4242 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) 0.0143 calculate D2E/DX2 analytically ! ! D77 D(11,19,21,20) 11.889 calculate D2E/DX2 analytically ! ! D78 D(11,19,21,22) -106.7125 calculate D2E/DX2 analytically ! ! D79 D(11,19,21,23) 126.4285 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -11.8733 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) 106.7161 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) -126.4015 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092879 0.046440 0.000000 2 6 0 1.001429 -0.583885 0.841032 3 6 0 1.001937 2.222402 0.841985 4 6 0 -0.092776 1.593009 0.000788 5 1 0 -0.208604 -0.345074 -1.024367 6 1 0 -0.954554 -0.336355 0.575109 7 1 0 -0.208942 1.985627 -1.023084 8 1 0 -0.954103 1.975315 0.576756 9 6 0 2.599037 0.210817 -0.445862 10 1 0 2.576552 -0.243500 -1.454046 11 6 0 2.599111 1.428071 -0.445677 12 1 0 2.576000 1.882720 -1.453737 13 1 0 1.019105 3.328452 0.887972 14 1 0 1.018193 -1.689965 0.886292 15 6 0 1.344214 1.549437 1.982154 16 1 0 1.422068 2.187854 2.847527 17 6 0 1.343912 0.088229 1.981679 18 1 0 1.421285 -0.550785 2.846653 19 8 0 3.670337 1.971286 0.253710 20 8 0 3.670010 -0.332745 0.254032 21 6 0 4.273085 0.819253 0.872509 22 1 0 4.054549 0.819637 1.949607 23 1 0 5.336031 0.819250 0.596478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517285 0.000000 3 C 2.577280 2.806286 0.000000 4 C 1.546569 2.577238 1.517282 0.000000 5 H 1.102725 2.236274 3.397148 2.195569 0.000000 6 H 1.104430 1.989436 3.232077 2.189738 1.764891 7 H 2.195591 3.397398 2.236241 1.102705 2.330701 8 H 2.189729 3.231632 1.989345 1.104437 2.916088 9 C 2.733538 2.200000 2.873282 3.058727 2.920023 10 H 3.053552 2.804328 3.719119 3.551707 2.819936 11 C 3.058487 2.873356 2.200000 2.733641 3.370785 12 H 3.550802 3.718787 2.804175 3.053186 3.591858 13 H 3.577235 3.912658 1.107139 2.243911 4.319619 14 H 2.243901 1.107133 3.912651 3.577189 2.639010 15 C 2.872833 2.443506 1.367487 2.447989 3.878090 16 H 3.871580 3.447535 2.049366 3.279103 4.905750 17 C 2.448095 1.367519 2.443470 2.872693 3.410920 18 H 3.279147 2.049364 3.447479 3.871328 4.205194 19 O 4.234524 3.741245 2.743990 3.790525 4.695230 20 O 3.790468 2.743896 3.740732 4.234527 4.083883 21 C 4.518866 3.559989 3.559518 4.518776 5.003932 22 H 4.647576 3.538411 3.537374 4.647182 5.326870 23 H 5.515985 4.562605 4.562179 5.515931 5.892857 6 7 8 9 10 6 H 0.000000 7 H 2.915778 0.000000 8 H 2.311671 1.764896 0.000000 9 C 3.737619 3.371629 4.096829 0.000000 10 H 4.073672 3.593566 4.638192 1.106049 0.000000 11 C 4.096796 2.920519 3.737670 1.217254 1.952297 12 H 4.637383 2.819921 4.073464 1.952333 2.126220 13 H 4.174210 2.638828 2.412755 3.740982 4.546375 14 H 2.412638 4.319901 4.173731 2.808322 3.161950 15 C 3.289426 3.410867 2.727412 3.043312 4.067032 16 H 4.145341 4.205083 3.293594 4.017504 5.074233 17 C 2.727940 3.878154 3.288734 2.735567 3.665195 18 H 3.294010 4.905700 4.144404 3.578798 4.463752 19 O 5.178622 4.084019 4.635711 2.176312 3.003010 20 O 4.635698 4.695971 5.178196 1.390070 2.030060 21 C 5.362097 5.004225 5.361664 2.216017 3.069287 22 H 5.321341 5.326704 5.320424 2.868352 3.859998 23 H 6.395885 5.893228 6.395519 2.991287 3.598445 11 12 13 14 15 11 C 0.000000 12 H 1.106085 0.000000 13 H 2.808289 3.161908 0.000000 14 H 3.741068 4.546050 5.018417 0.000000 15 C 2.735665 3.665204 2.113723 3.435247 0.000000 16 H 3.578812 4.463803 2.302867 4.364291 1.078197 17 C 3.043479 4.066980 3.435220 2.113750 1.461208 18 H 4.017784 5.074315 4.364248 2.302875 2.272494 19 O 1.389874 2.029974 3.045196 4.564951 2.928536 20 O 2.176440 3.003601 4.564377 3.045313 3.455190 21 C 2.215956 3.069606 4.109100 4.109828 3.216017 22 H 2.868079 3.859923 4.078620 4.080220 2.807059 23 H 2.991234 3.598906 5.001691 5.002387 4.288108 16 17 18 19 20 16 H 0.000000 17 C 2.272493 0.000000 18 H 2.738639 1.078195 0.000000 19 O 3.439404 3.456014 4.259393 0.000000 20 O 4.258272 2.927920 3.438894 2.304031 0.000000 21 C 3.728547 3.216319 3.729211 1.439930 1.439900 22 H 3.099715 2.807764 3.101101 2.085661 2.085864 23 H 4.717987 4.288378 4.718636 2.054072 2.054261 21 22 23 21 C 0.000000 22 H 1.099044 0.000000 23 H 1.098202 1.863640 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 2.005022 0.772869 -0.656469 2 6 0 0.962221 1.403177 0.247649 3 6 0 0.961720 -1.403110 0.248523 4 6 0 2.004938 -0.773700 -0.655736 5 1 0 2.060150 1.164422 -1.685863 6 1 0 2.899116 1.155628 -0.133155 7 1 0 2.060522 -1.166279 -1.684692 8 1 0 2.898722 -1.156042 -0.131574 9 6 0 -0.708504 0.608550 -0.942832 10 1 0 -0.745498 1.062907 -1.950570 11 6 0 -0.708588 -0.608703 -0.942691 12 1 0 -0.744966 -1.063313 -1.950377 13 1 0 0.947274 -2.509161 0.295399 14 1 0 0.948174 2.509255 0.293862 15 6 0 0.687281 -0.730185 1.406916 16 1 0 0.660578 -1.368635 2.275350 17 6 0 0.687580 0.731023 1.406481 18 1 0 0.661357 1.370004 2.274537 19 8 0 -1.736720 -1.151929 -0.181376 20 8 0 -1.736334 1.152102 -0.180985 21 6 0 -2.301912 0.000089 0.471932 22 1 0 -2.020245 -0.000341 1.534270 23 1 0 -3.379284 0.000119 0.259058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9389244 1.1043317 1.0171487 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5210851798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110461117201 A.U. after 18 cycles NFock= 17 Conv=0.32D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.12D-03 Max=3.20D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.80D-04 Max=7.85D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.77D-04 Max=2.43D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.47D-05 Max=4.90D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.18D-06 Max=8.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.96D-06 Max=2.59D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.80D-07 Max=7.61D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 47 RMS=1.08D-07 Max=6.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.48D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.79D-09 Max=1.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.21511 -1.08747 -1.06502 -1.00901 -0.95623 Alpha occ. eigenvalues -- -0.94033 -0.88115 -0.79240 -0.78396 -0.74802 Alpha occ. eigenvalues -- -0.67321 -0.63008 -0.62208 -0.59274 -0.57880 Alpha occ. eigenvalues -- -0.55949 -0.53222 -0.52410 -0.50787 -0.50620 Alpha occ. eigenvalues -- -0.49172 -0.48603 -0.46555 -0.44274 -0.43507 Alpha occ. eigenvalues -- -0.42450 -0.42427 -0.37857 -0.30813 -0.30555 Alpha virt. eigenvalues -- 0.01140 0.01563 0.07460 0.09172 0.09255 Alpha virt. eigenvalues -- 0.11529 0.14633 0.14646 0.17013 0.17098 Alpha virt. eigenvalues -- 0.17912 0.18866 0.19108 0.19475 0.19889 Alpha virt. eigenvalues -- 0.19983 0.20364 0.21289 0.21528 0.21851 Alpha virt. eigenvalues -- 0.22486 0.22753 0.22857 0.23272 0.24059 Alpha virt. eigenvalues -- 0.24489 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.257413 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.081449 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.081647 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257387 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865634 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863764 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865642 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863759 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.023627 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.816633 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.023380 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.816640 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.865516 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.865532 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.181331 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857450 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.181427 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857438 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.407340 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.407359 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.816324 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.868968 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.874341 Mulliken charges: 1 1 C -0.257413 2 C -0.081449 3 C -0.081647 4 C -0.257387 5 H 0.134366 6 H 0.136236 7 H 0.134358 8 H 0.136241 9 C -0.023627 10 H 0.183367 11 C -0.023380 12 H 0.183360 13 H 0.134484 14 H 0.134468 15 C -0.181331 16 H 0.142550 17 C -0.181427 18 H 0.142562 19 O -0.407340 20 O -0.407359 21 C 0.183676 22 H 0.131032 23 H 0.125659 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013189 2 C 0.053020 3 C 0.052837 4 C 0.013212 9 C 0.159741 11 C 0.159980 15 C -0.038781 17 C -0.038866 19 O -0.407340 20 O -0.407359 21 C 0.440367 APT charges: 1 1 C -0.257413 2 C -0.081449 3 C -0.081647 4 C -0.257387 5 H 0.134366 6 H 0.136236 7 H 0.134358 8 H 0.136241 9 C -0.023627 10 H 0.183367 11 C -0.023380 12 H 0.183360 13 H 0.134484 14 H 0.134468 15 C -0.181331 16 H 0.142550 17 C -0.181427 18 H 0.142562 19 O -0.407340 20 O -0.407359 21 C 0.183676 22 H 0.131032 23 H 0.125659 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.013189 2 C 0.053020 3 C 0.052837 4 C 0.013212 9 C 0.159741 11 C 0.159980 15 C -0.038781 17 C -0.038866 19 O -0.407340 20 O -0.407359 21 C 0.440367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6903 Y= -0.0013 Z= -0.7699 Tot= 1.8574 N-N= 3.835210851798D+02 E-N=-6.904473258447D+02 KE=-3.763867124815D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 47.643 0.011 82.114 -0.582 0.001 70.716 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003879329 -0.000159183 -0.000277271 2 6 -0.013439907 -0.000967834 -0.009013310 3 6 -0.013449146 0.001007177 -0.009033800 4 6 0.003876656 0.000159206 -0.000272025 5 1 0.006037038 -0.000242513 0.001902852 6 1 -0.015611824 0.002835474 -0.004158569 7 1 0.006036409 0.000237660 0.001891081 8 1 -0.015622836 -0.002829808 -0.004159988 9 6 -0.001621266 -0.289734184 -0.035453960 10 1 -0.020726000 -0.029153690 0.008063557 11 6 -0.001671461 0.289681998 -0.035468908 12 1 -0.020709477 0.029142193 0.008091020 13 1 0.006203478 -0.008385850 -0.011852361 14 1 0.006208179 0.008389674 -0.011843190 15 6 -0.009621521 -0.032795855 0.010585263 16 1 0.017682894 -0.009563469 0.010774238 17 6 -0.009639990 0.032772236 0.010580885 18 1 0.017692305 0.009548284 0.010781903 19 8 0.012452608 0.023966455 0.018047531 20 8 0.012385600 -0.023889899 0.017983733 21 6 0.028325006 0.000016822 0.021061714 22 1 -0.000598125 -0.000020703 -0.000196163 23 1 0.001932049 -0.000014192 0.001965768 ------------------------------------------------------------------- Cartesian Forces: Max 0.289734184 RMS 0.051316047 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.254070770 RMS 0.024901234 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06866 0.00109 0.00214 0.00492 0.00841 Eigenvalues --- 0.01007 0.01088 0.01259 0.01612 0.01721 Eigenvalues --- 0.01830 0.02353 0.02415 0.02631 0.02702 Eigenvalues --- 0.02985 0.03241 0.03592 0.03842 0.03906 Eigenvalues --- 0.04002 0.04179 0.04758 0.04947 0.06035 Eigenvalues --- 0.06596 0.06864 0.07002 0.07506 0.07610 Eigenvalues --- 0.08265 0.08425 0.09099 0.09543 0.09998 Eigenvalues --- 0.10285 0.10517 0.10974 0.15239 0.22383 Eigenvalues --- 0.24100 0.24359 0.25296 0.25386 0.25482 Eigenvalues --- 0.25509 0.25720 0.26361 0.26530 0.26713 Eigenvalues --- 0.27305 0.27728 0.29719 0.30516 0.33546 Eigenvalues --- 0.33748 0.34434 0.37379 0.39952 0.51272 Eigenvalues --- 0.55832 0.61512 1.09997 Eigenvectors required to have negative eigenvalues: R5 R9 R20 D63 D65 1 -0.59833 -0.59827 -0.13928 0.11879 -0.11873 D60 D64 D28 D53 D3 1 0.11066 -0.11060 -0.10874 0.10874 0.10035 RFO step: Lambda0=2.167101101D-03 Lambda=-1.15488554D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.757 Iteration 1 RMS(Cart)= 0.04244021 RMS(Int)= 0.00154779 Iteration 2 RMS(Cart)= 0.00143085 RMS(Int)= 0.00046280 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00046280 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86725 0.01393 0.00000 -0.00117 -0.00103 2.86622 R2 2.92259 0.01782 0.00000 -0.00102 -0.00070 2.92190 R3 2.08385 -0.00232 0.00000 -0.00440 -0.00440 2.07945 R4 2.08707 0.00903 0.00000 0.01576 0.01576 2.10283 R5 4.15740 -0.01216 0.00000 0.03953 0.03957 4.19696 R6 2.09218 -0.00877 0.00000 -0.01932 -0.01932 2.07286 R7 2.58424 0.02598 0.00000 0.01692 0.01671 2.60094 R8 2.86725 0.01393 0.00000 -0.00116 -0.00103 2.86622 R9 4.15740 -0.01216 0.00000 0.03951 0.03955 4.19694 R10 2.09219 -0.00877 0.00000 -0.01933 -0.01933 2.07286 R11 2.58418 0.02601 0.00000 0.01696 0.01674 2.60092 R12 2.08381 -0.00231 0.00000 -0.00439 -0.00439 2.07942 R13 2.08708 0.00903 0.00000 0.01576 0.01576 2.10284 R14 2.09013 0.00505 0.00000 -0.02266 -0.02266 2.06747 R15 2.30028 0.25407 0.00000 0.15364 0.15415 2.45443 R16 2.62685 0.02614 0.00000 0.02785 0.02799 2.65484 R17 2.09020 0.00504 0.00000 -0.02269 -0.02269 2.06751 R18 2.62648 0.02625 0.00000 0.02799 0.02813 2.65462 R19 2.03750 0.00426 0.00000 0.00816 0.00816 2.04565 R20 2.76128 -0.02981 0.00000 -0.06028 -0.06072 2.70056 R21 2.03749 0.00426 0.00000 0.00816 0.00816 2.04565 R22 2.72107 0.04995 0.00000 0.02461 0.02430 2.74537 R23 2.72102 0.04993 0.00000 0.02460 0.02429 2.74530 R24 2.07689 -0.00007 0.00000 -0.00140 -0.00140 2.07550 R25 2.07530 0.00138 0.00000 -0.00197 -0.00197 2.07333 A1 1.99885 0.00228 0.00000 -0.00599 -0.00629 1.99255 A2 2.02986 -0.00811 0.00000 -0.02136 -0.02117 2.00869 A3 1.70124 0.01092 0.00000 0.04233 0.04255 1.74379 A4 1.93427 0.00998 0.00000 0.01583 0.01567 1.94994 A5 1.92451 -0.01627 0.00000 -0.02502 -0.02481 1.89970 A6 1.85333 -0.00092 0.00000 -0.00521 -0.00501 1.84832 A7 1.62026 0.00353 0.00000 -0.00698 -0.00752 1.61273 A8 2.03601 0.00813 0.00000 0.00248 0.00188 2.03789 A9 2.02505 -0.00773 0.00000 0.02136 0.02115 2.04620 A10 1.95390 -0.02205 0.00000 -0.04750 -0.04739 1.90651 A11 1.69966 0.01406 0.00000 0.00874 0.00907 1.70873 A12 2.04107 0.00209 0.00000 0.00681 0.00618 2.04724 A13 1.62034 0.00352 0.00000 -0.00699 -0.00753 1.61281 A14 2.03602 0.00813 0.00000 0.00248 0.00188 2.03790 A15 2.02495 -0.00773 0.00000 0.02137 0.02116 2.04610 A16 1.95385 -0.02205 0.00000 -0.04751 -0.04740 1.90645 A17 1.69976 0.01406 0.00000 0.00873 0.00907 1.70883 A18 2.04106 0.00210 0.00000 0.00682 0.00619 2.04725 A19 1.99890 0.00228 0.00000 -0.00601 -0.00631 1.99259 A20 1.93432 0.00998 0.00000 0.01582 0.01567 1.94999 A21 1.92449 -0.01627 0.00000 -0.02502 -0.02481 1.89968 A22 2.02984 -0.00811 0.00000 -0.02134 -0.02115 2.00869 A23 1.70113 0.01093 0.00000 0.04235 0.04257 1.74370 A24 1.85336 -0.00093 0.00000 -0.00522 -0.00502 1.84834 A25 1.94986 -0.01416 0.00000 -0.07472 -0.07354 1.87632 A26 1.94033 -0.02631 0.00000 -0.02780 -0.02762 1.91271 A27 1.69483 0.02891 0.00000 0.01366 0.01317 1.70800 A28 1.99423 0.03226 0.00000 0.08209 0.08074 2.07497 A29 1.89019 0.00440 0.00000 0.01876 0.01799 1.90818 A30 1.97242 -0.02700 0.00000 -0.02570 -0.02569 1.94672 A31 1.94025 -0.02631 0.00000 -0.02777 -0.02759 1.91266 A32 1.94964 -0.01416 0.00000 -0.07470 -0.07353 1.87611 A33 1.69502 0.02890 0.00000 0.01361 0.01311 1.70813 A34 1.99424 0.03226 0.00000 0.08207 0.08073 2.07497 A35 1.97247 -0.02698 0.00000 -0.02570 -0.02569 1.94678 A36 1.89026 0.00440 0.00000 0.01877 0.01800 1.90827 A37 1.97782 0.01309 0.00000 0.05277 0.05268 2.03050 A38 2.08495 0.01011 0.00000 0.00230 0.00217 2.08711 A39 2.20482 -0.02289 0.00000 -0.04928 -0.04962 2.15520 A40 2.08496 0.01012 0.00000 0.00230 0.00216 2.08712 A41 1.97777 0.01309 0.00000 0.05278 0.05269 2.03047 A42 2.20482 -0.02289 0.00000 -0.04928 -0.04963 2.15520 A43 1.79895 0.00902 0.00000 0.02552 0.02553 1.82448 A44 1.79887 0.00908 0.00000 0.02558 0.02559 1.82447 A45 1.85478 0.03930 0.00000 0.00724 0.00669 1.86147 A46 1.91521 -0.01394 0.00000 -0.01271 -0.01259 1.90262 A47 1.87250 -0.00324 0.00000 0.00893 0.00896 1.88145 A48 1.91553 -0.01396 0.00000 -0.01283 -0.01272 1.90281 A49 1.87279 -0.00326 0.00000 0.00885 0.00888 1.88167 A50 2.02505 -0.00036 0.00000 0.00191 0.00193 2.02698 D1 -1.13752 -0.02729 0.00000 -0.03669 -0.03652 -1.17404 D2 3.11525 -0.00626 0.00000 0.02171 0.02198 3.13723 D3 0.60142 -0.01079 0.00000 -0.02757 -0.02736 0.57406 D4 1.15601 -0.01808 0.00000 -0.04117 -0.04106 1.11494 D5 -0.87441 0.00295 0.00000 0.01723 0.01744 -0.85697 D6 2.89495 -0.00158 0.00000 -0.03205 -0.03190 2.86304 D7 3.11497 -0.01553 0.00000 -0.02973 -0.02978 3.08520 D8 1.08455 0.00550 0.00000 0.02868 0.02873 1.11328 D9 -1.42927 0.00097 0.00000 -0.02061 -0.02061 -1.44988 D10 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D11 2.33921 0.00033 0.00000 -0.02126 -0.02145 2.31776 D12 -1.89692 -0.00477 0.00000 -0.03350 -0.03358 -1.93050 D13 -2.33831 -0.00033 0.00000 0.02126 0.02145 -2.31685 D14 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D15 2.04754 -0.00510 0.00000 -0.01223 -0.01213 2.03541 D16 1.89787 0.00477 0.00000 0.03348 0.03357 1.93144 D17 -2.04652 0.00510 0.00000 0.01222 0.01212 -2.03440 D18 0.00054 0.00000 0.00000 -0.00001 -0.00001 0.00052 D19 -1.16348 -0.00766 0.00000 -0.00982 -0.01083 -1.17431 D20 1.08707 0.00267 0.00000 0.01705 0.01690 1.10397 D21 -3.13519 -0.02230 0.00000 -0.01470 -0.01482 3.13318 D22 0.93579 -0.00328 0.00000 -0.02441 -0.02495 0.91085 D23 -3.09684 0.00705 0.00000 0.00245 0.00278 -3.09406 D24 -1.03592 -0.01793 0.00000 -0.02929 -0.02894 -1.06485 D25 3.08280 -0.00210 0.00000 -0.03138 -0.03210 3.05069 D26 -0.94984 0.00822 0.00000 -0.00451 -0.00438 -0.95422 D27 1.11109 -0.01675 0.00000 -0.03626 -0.03609 1.07499 D28 -0.63283 0.00809 0.00000 0.02649 0.02636 -0.60646 D29 2.33158 0.00737 0.00000 0.05382 0.05449 2.38607 D30 1.05701 0.01775 0.00000 0.02708 0.02667 1.08368 D31 -2.26177 0.01703 0.00000 0.05441 0.05480 -2.20697 D32 3.13839 0.00135 0.00000 -0.02137 -0.02171 3.11668 D33 -0.18039 0.00063 0.00000 0.00596 0.00641 -0.17397 D34 1.13706 0.02730 0.00000 0.03669 0.03652 1.17358 D35 -1.15658 0.01809 0.00000 0.04119 0.04108 -1.11550 D36 -3.11550 0.01554 0.00000 0.02973 0.02978 -3.08572 D37 -3.11571 0.00626 0.00000 -0.02172 -0.02199 -3.13770 D38 0.87384 -0.00295 0.00000 -0.01723 -0.01744 0.85641 D39 -1.08508 -0.00550 0.00000 -0.02868 -0.02873 -1.11382 D40 -0.60203 0.01079 0.00000 0.02758 0.02736 -0.57467 D41 -2.89567 0.00158 0.00000 0.03207 0.03192 -2.86375 D42 1.42859 -0.00097 0.00000 0.02062 0.02062 1.44921 D43 -1.08748 -0.00267 0.00000 -0.01708 -0.01693 -1.10441 D44 1.16283 0.00766 0.00000 0.00983 0.01084 1.17367 D45 3.13464 0.02230 0.00000 0.01470 0.01482 -3.13373 D46 3.09639 -0.00705 0.00000 -0.00248 -0.00281 3.09358 D47 -0.93649 0.00329 0.00000 0.02443 0.02497 -0.91152 D48 1.03533 0.01793 0.00000 0.02930 0.02894 1.06427 D49 0.94935 -0.00823 0.00000 0.00449 0.00435 0.95370 D50 -3.08353 0.00211 0.00000 0.03140 0.03212 -3.05141 D51 -1.11171 0.01675 0.00000 0.03626 0.03609 -1.07561 D52 -2.33165 -0.00737 0.00000 -0.05381 -0.05448 -2.38613 D53 0.63291 -0.00810 0.00000 -0.02650 -0.02638 0.60654 D54 2.26157 -0.01702 0.00000 -0.05440 -0.05479 2.20678 D55 -1.05705 -0.01775 0.00000 -0.02708 -0.02668 -1.08373 D56 0.18017 -0.00063 0.00000 -0.00595 -0.00640 0.17377 D57 -3.13845 -0.00135 0.00000 0.02137 0.02171 -3.11674 D58 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D59 -2.22600 0.01538 0.00000 0.05851 0.06025 -2.16575 D60 1.88508 0.00536 0.00000 -0.01336 -0.01274 1.87233 D61 2.22698 -0.01538 0.00000 -0.05853 -0.06027 2.16671 D62 0.00067 0.00000 0.00000 -0.00002 -0.00002 0.00065 D63 -2.17143 -0.01002 0.00000 -0.07190 -0.07302 -2.24445 D64 -1.88425 -0.00537 0.00000 0.01331 0.01270 -1.87156 D65 2.17262 0.01001 0.00000 0.07182 0.07294 2.24557 D66 0.00052 -0.00002 0.00000 -0.00005 -0.00005 0.00047 D67 -1.90156 0.01327 0.00000 0.01588 0.01603 -1.88553 D68 2.36188 0.01510 0.00000 0.08624 0.08573 2.44761 D69 0.13420 -0.01076 0.00000 -0.01759 -0.01727 0.11693 D70 1.90079 -0.01324 0.00000 -0.01581 -0.01596 1.88483 D71 -0.13500 0.01079 0.00000 0.01766 0.01735 -0.11765 D72 -2.36279 -0.01508 0.00000 -0.08618 -0.08567 -2.44845 D73 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 D74 -2.93924 -0.00378 0.00000 -0.04339 -0.04201 -2.98125 D75 2.93956 0.00378 0.00000 0.04338 0.04201 2.98156 D76 0.00025 0.00000 0.00000 -0.00002 -0.00002 0.00023 D77 0.20750 -0.00882 0.00000 -0.02408 -0.02410 0.18340 D78 -1.86248 -0.00720 0.00000 -0.00626 -0.00621 -1.86869 D79 2.20659 0.00463 0.00000 -0.00638 -0.00638 2.20021 D80 -0.20723 0.00882 0.00000 0.02407 0.02409 -0.18314 D81 1.86255 0.00723 0.00000 0.00633 0.00627 1.86882 D82 -2.20612 -0.00465 0.00000 0.00630 0.00631 -2.19981 Item Value Threshold Converged? Maximum Force 0.254071 0.000450 NO RMS Force 0.024901 0.000300 NO Maximum Displacement 0.217021 0.001800 NO RMS Displacement 0.042332 0.001200 NO Predicted change in Energy=-6.214774D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099794 0.046629 -0.014413 2 6 0 0.977606 -0.574759 0.853675 3 6 0 0.978099 2.213285 0.854605 4 6 0 -0.099713 1.592830 -0.013641 5 1 0 -0.169368 -0.360145 -1.034493 6 1 0 -1.007287 -0.313024 0.519776 7 1 0 -0.169740 2.000668 -1.033251 8 1 0 -1.006900 1.952028 0.521389 9 6 0 2.601409 0.170040 -0.465834 10 1 0 2.518323 -0.358343 -1.420230 11 6 0 2.601461 1.468867 -0.465642 12 1 0 2.517792 1.997546 -1.419848 13 1 0 1.014472 3.309043 0.889289 14 1 0 1.013576 -1.670550 0.887653 15 6 0 1.335929 1.533367 1.996533 16 1 0 1.465272 2.130273 2.890294 17 6 0 1.335629 0.104293 1.996073 18 1 0 1.464513 -0.493244 2.889478 19 8 0 3.689519 1.984523 0.257949 20 8 0 3.689203 -0.345890 0.258191 21 6 0 4.307484 0.819274 0.866967 22 1 0 4.088456 0.819536 1.943212 23 1 0 5.369053 0.819237 0.589777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516737 0.000000 3 C 2.571273 2.788044 0.000000 4 C 1.546201 2.571243 1.516738 0.000000 5 H 1.100395 2.219636 3.392332 2.204791 0.000000 6 H 1.112768 2.029727 3.230496 2.177270 1.766375 7 H 2.204811 3.392597 2.219627 1.100382 2.360814 8 H 2.177262 3.230066 2.029658 1.112776 2.910047 9 C 2.741443 2.220938 2.924645 3.086239 2.877791 10 H 2.999144 2.755229 3.763035 3.555233 2.715232 11 C 3.085960 2.924707 2.220927 2.741534 3.368438 12 H 3.554304 3.762689 2.755056 2.998756 3.595558 13 H 3.563932 3.884140 1.096910 2.236532 4.308754 14 H 2.236520 1.096908 3.884138 3.563901 2.609821 15 C 2.883678 2.424606 1.376347 2.470911 3.877942 16 H 3.902349 3.420941 2.094817 3.342284 4.927290 17 C 2.470996 1.376359 2.424587 2.883556 3.415413 18 H 3.342320 2.094807 3.420907 3.902128 4.252627 19 O 4.264799 3.776147 2.785700 3.819091 4.696689 20 O 3.819017 2.785632 3.775602 4.264787 4.069375 21 C 4.560473 3.609930 3.609463 4.560400 5.004877 22 H 4.687337 3.578902 3.577978 4.687005 5.327987 23 H 5.556102 4.614941 4.614541 5.556074 5.890952 6 7 8 9 10 6 H 0.000000 7 H 2.909734 0.000000 8 H 2.265052 1.766383 0.000000 9 C 3.771932 3.369337 4.143668 0.000000 10 H 4.024377 3.597273 4.640571 1.094058 0.000000 11 C 4.143579 2.878289 3.771995 1.298827 2.063212 12 H 4.639726 2.715197 4.024168 2.063229 2.355889 13 H 4.164543 2.609668 2.462272 3.769359 4.587501 14 H 2.462133 4.309055 4.164078 2.782250 3.051635 15 C 3.328759 3.415407 2.800032 3.085993 4.080550 16 H 4.207447 4.252561 3.428574 4.049311 5.087509 17 C 2.800511 3.878038 3.328101 2.769026 3.644711 18 H 3.428959 4.927290 4.206552 3.604247 4.438727 19 O 5.235195 4.069562 4.703914 2.236112 3.110788 20 O 4.703885 4.697404 5.234796 1.404881 2.046512 21 C 5.445130 5.005204 5.444744 2.260212 3.133552 22 H 5.410681 5.327912 5.409878 2.904592 3.894285 23 H 6.476468 5.891370 6.476162 3.032429 3.681506 11 12 13 14 15 11 C 0.000000 12 H 1.094079 0.000000 13 H 2.782198 3.051575 0.000000 14 H 3.769446 4.587173 4.979593 0.000000 15 C 2.769122 3.644711 2.117155 3.405673 0.000000 16 H 3.604261 4.438777 2.365743 4.319821 1.082513 17 C 3.086168 4.080494 3.405662 2.117163 1.429075 18 H 4.049612 5.087604 4.319800 2.365734 2.218341 19 O 1.404762 2.046489 3.051036 4.573484 2.960675 20 O 2.236171 3.111223 4.572855 3.051217 3.477260 21 C 2.260163 3.133823 4.128363 4.129102 3.258218 22 H 2.904370 3.894209 4.093627 4.095073 2.844082 23 H 3.032408 3.681942 5.025060 5.025729 4.330708 16 17 18 19 20 16 H 0.000000 17 C 2.218341 0.000000 18 H 2.623517 1.082513 0.000000 19 O 3.449313 3.478094 4.244399 0.000000 20 O 4.243256 2.960103 3.448859 2.330413 0.000000 21 C 3.727029 3.258528 3.727699 1.452787 1.452751 22 H 3.081573 2.844719 3.082838 2.087213 2.087322 23 H 4.717065 4.330973 4.717697 2.070952 2.071078 21 22 23 21 C 0.000000 22 H 1.098306 0.000000 23 H 1.097161 1.863253 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 2.014869 0.772660 -0.662182 2 6 0 0.986560 1.394067 0.263520 3 6 0 0.986059 -1.393977 0.264467 4 6 0 2.014796 -0.773541 -0.661412 5 1 0 2.028571 1.179437 -1.684539 6 1 0 2.950221 1.132291 -0.178412 7 1 0 2.028959 -1.181376 -1.683327 8 1 0 2.949874 -1.132760 -0.176787 9 6 0 -0.706980 0.649308 -0.965229 10 1 0 -0.676192 1.177693 -1.922739 11 6 0 -0.707049 -0.649519 -0.965039 12 1 0 -0.675690 -1.178196 -1.922394 13 1 0 0.951613 -2.489734 0.301085 14 1 0 0.952525 2.489859 0.299418 15 6 0 0.691217 -0.714057 1.424255 16 1 0 0.610925 -1.310964 2.323749 17 6 0 0.691523 0.715018 1.423783 18 1 0 0.611695 1.312554 2.322901 19 8 0 -1.753924 -1.165156 -0.183038 20 8 0 -1.753546 1.165258 -0.182807 21 6 0 -2.337640 0.000104 0.458862 22 1 0 -2.060092 -0.000167 1.521520 23 1 0 -3.412777 0.000165 0.240133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9122064 1.0826568 1.0019494 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4567496223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000019 0.001787 -0.000001 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.462985657495E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0012 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 0.001767359 -0.000572351 0.004185040 2 6 -0.007745314 0.003638195 -0.005124013 3 6 -0.007752628 -0.003618729 -0.005133649 4 6 0.001768378 0.000569265 0.004192932 5 1 0.004851767 0.000479994 0.000602054 6 1 -0.008584430 0.001834527 -0.004965800 7 1 0.004852248 -0.000483454 0.000594351 8 1 -0.008591718 -0.001828982 -0.004968575 9 6 0.008033957 -0.125190876 -0.019959849 10 1 -0.016603540 -0.017793352 0.011073478 11 6 0.007991478 0.125167842 -0.019991625 12 1 -0.016583917 0.017784832 0.011091176 13 1 0.005124707 -0.004162626 -0.010108552 14 1 0.005127240 0.004166073 -0.010103521 15 6 -0.010767600 -0.010768596 0.005909569 16 1 0.014720355 -0.005457379 0.004254017 17 6 -0.010786248 0.010761066 0.005907856 18 1 0.014729016 0.005447773 0.004259001 19 8 0.003531993 0.004685881 0.009212600 20 8 0.003509969 -0.004654360 0.009169244 21 6 0.011463722 0.000017494 0.009598900 22 1 -0.000424522 -0.000012955 -0.000277450 23 1 0.000367728 -0.000009282 0.000582817 ------------------------------------------------------------------- Cartesian Forces: Max 0.125190876 RMS 0.022843092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109801683 RMS 0.011280502 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06394 0.00109 0.00214 0.00491 0.00842 Eigenvalues --- 0.01007 0.01089 0.01258 0.01624 0.01720 Eigenvalues --- 0.01833 0.02412 0.02484 0.02627 0.02700 Eigenvalues --- 0.02991 0.03292 0.03840 0.03903 0.03999 Eigenvalues --- 0.04085 0.04334 0.04751 0.05062 0.06038 Eigenvalues --- 0.06640 0.06863 0.07010 0.07504 0.07607 Eigenvalues --- 0.08296 0.08424 0.09099 0.09641 0.10123 Eigenvalues --- 0.10271 0.10507 0.10964 0.15222 0.22284 Eigenvalues --- 0.24131 0.24357 0.25295 0.25404 0.25482 Eigenvalues --- 0.25488 0.25724 0.26361 0.26610 0.26713 Eigenvalues --- 0.27283 0.27727 0.29713 0.30622 0.33529 Eigenvalues --- 0.33865 0.34429 0.37368 0.39946 0.51351 Eigenvalues --- 0.55827 0.61487 1.01664 Eigenvectors required to have negative eigenvalues: R5 R9 R20 D60 D64 1 -0.60873 -0.60867 -0.14430 0.10990 -0.10985 D28 D53 D63 D65 D3 1 -0.10925 0.10925 0.10473 -0.10469 0.10047 RFO step: Lambda0=1.235783182D-03 Lambda=-4.91044865D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.876 Iteration 1 RMS(Cart)= 0.04619936 RMS(Int)= 0.00249090 Iteration 2 RMS(Cart)= 0.00219431 RMS(Int)= 0.00089943 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00089942 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86622 0.00514 0.00000 -0.00763 -0.00743 2.85879 R2 2.92190 0.00714 0.00000 -0.00194 -0.00145 2.92045 R3 2.07945 -0.00104 0.00000 -0.00002 -0.00002 2.07943 R4 2.10283 0.00402 0.00000 0.00642 0.00642 2.10925 R5 4.19696 -0.00932 0.00000 0.02946 0.02936 4.22633 R6 2.07286 -0.00431 0.00000 -0.01190 -0.01190 2.06095 R7 2.60094 0.01105 0.00000 0.00067 0.00058 2.60152 R8 2.86622 0.00514 0.00000 -0.00763 -0.00743 2.85879 R9 4.19694 -0.00933 0.00000 0.02943 0.02934 4.22628 R10 2.07286 -0.00431 0.00000 -0.01191 -0.01191 2.06095 R11 2.60092 0.01107 0.00000 0.00069 0.00060 2.60152 R12 2.07942 -0.00104 0.00000 -0.00001 -0.00001 2.07941 R13 2.10284 0.00403 0.00000 0.00642 0.00642 2.10926 R14 2.06747 0.00019 0.00000 -0.02690 -0.02690 2.04057 R15 2.45443 0.10980 0.00000 0.10181 0.10210 2.55653 R16 2.65484 0.00954 0.00000 0.01043 0.01064 2.66548 R17 2.06751 0.00019 0.00000 -0.02693 -0.02693 2.04058 R18 2.65462 0.00959 0.00000 0.01055 0.01076 2.66537 R19 2.04565 0.00226 0.00000 0.00426 0.00426 2.04991 R20 2.70056 -0.01298 0.00000 -0.01308 -0.01327 2.68729 R21 2.04565 0.00226 0.00000 0.00426 0.00426 2.04991 R22 2.74537 0.01888 0.00000 0.00773 0.00725 2.75262 R23 2.74530 0.01888 0.00000 0.00775 0.00728 2.75258 R24 2.07550 -0.00019 0.00000 -0.00018 -0.00018 2.07531 R25 2.07333 0.00021 0.00000 -0.00182 -0.00182 2.07151 A1 1.99255 0.00045 0.00000 -0.00531 -0.00553 1.98702 A2 2.00869 -0.00489 0.00000 -0.02619 -0.02617 1.98252 A3 1.74379 0.00778 0.00000 0.04927 0.04947 1.79326 A4 1.94994 0.00449 0.00000 0.00506 0.00466 1.95461 A5 1.89970 -0.00753 0.00000 -0.01333 -0.01342 1.88628 A6 1.84832 -0.00068 0.00000 -0.00458 -0.00427 1.84405 A7 1.61273 0.00088 0.00000 -0.00622 -0.00671 1.60602 A8 2.03789 0.00328 0.00000 -0.00301 -0.00437 2.03352 A9 2.04620 -0.00164 0.00000 0.02807 0.02760 2.07380 A10 1.90651 -0.01195 0.00000 -0.06438 -0.06437 1.84214 A11 1.70873 0.00618 0.00000 -0.00024 0.00025 1.70897 A12 2.04724 0.00115 0.00000 0.01720 0.01585 2.06309 A13 1.61281 0.00087 0.00000 -0.00623 -0.00672 1.60610 A14 2.03790 0.00328 0.00000 -0.00300 -0.00436 2.03354 A15 2.04610 -0.00165 0.00000 0.02808 0.02761 2.07371 A16 1.90645 -0.01195 0.00000 -0.06439 -0.06438 1.84208 A17 1.70883 0.00618 0.00000 -0.00024 0.00025 1.70908 A18 2.04725 0.00115 0.00000 0.01721 0.01586 2.06310 A19 1.99259 0.00045 0.00000 -0.00533 -0.00555 1.98704 A20 1.94999 0.00449 0.00000 0.00505 0.00465 1.95463 A21 1.89968 -0.00753 0.00000 -0.01332 -0.01342 1.88627 A22 2.00869 -0.00489 0.00000 -0.02617 -0.02615 1.98254 A23 1.74370 0.00779 0.00000 0.04929 0.04948 1.79318 A24 1.84834 -0.00068 0.00000 -0.00458 -0.00428 1.84406 A25 1.87632 -0.01139 0.00000 -0.11363 -0.11115 1.76517 A26 1.91271 -0.01136 0.00000 -0.01994 -0.01982 1.89289 A27 1.70800 0.01289 0.00000 0.01228 0.01221 1.72021 A28 2.07497 0.01776 0.00000 0.09646 0.09347 2.16845 A29 1.90818 0.00311 0.00000 0.02249 0.01968 1.92786 A30 1.94672 -0.01238 0.00000 -0.01940 -0.01968 1.92704 A31 1.91266 -0.01136 0.00000 -0.01991 -0.01979 1.89287 A32 1.87611 -0.01139 0.00000 -0.11359 -0.11112 1.76500 A33 1.70813 0.01288 0.00000 0.01219 0.01213 1.72026 A34 2.07497 0.01776 0.00000 0.09645 0.09347 2.16844 A35 1.94678 -0.01237 0.00000 -0.01941 -0.01970 1.92708 A36 1.90827 0.00311 0.00000 0.02249 0.01969 1.92795 A37 2.03050 0.00846 0.00000 0.05095 0.05005 2.08055 A38 2.08711 0.00348 0.00000 -0.00522 -0.00525 2.08186 A39 2.15520 -0.01139 0.00000 -0.03652 -0.03764 2.11755 A40 2.08712 0.00348 0.00000 -0.00522 -0.00525 2.08187 A41 2.03047 0.00846 0.00000 0.05097 0.05006 2.08053 A42 2.15520 -0.01139 0.00000 -0.03653 -0.03765 2.11755 A43 1.82448 0.00535 0.00000 0.02177 0.02212 1.84660 A44 1.82447 0.00537 0.00000 0.02180 0.02215 1.84661 A45 1.86147 0.01551 0.00000 0.00077 0.00018 1.86165 A46 1.90262 -0.00607 0.00000 -0.00853 -0.00830 1.89432 A47 1.88145 -0.00086 0.00000 0.00692 0.00690 1.88835 A48 1.90281 -0.00609 0.00000 -0.00865 -0.00843 1.89439 A49 1.88167 -0.00087 0.00000 0.00684 0.00682 1.88849 A50 2.02698 0.00011 0.00000 0.00282 0.00283 2.02981 D1 -1.17404 -0.01219 0.00000 -0.02671 -0.02668 -1.20072 D2 3.13723 0.00021 0.00000 0.05161 0.05157 -3.09438 D3 0.57406 -0.00494 0.00000 -0.02650 -0.02635 0.54771 D4 1.11494 -0.00994 0.00000 -0.05086 -0.05065 1.06429 D5 -0.85697 0.00245 0.00000 0.02746 0.02760 -0.82937 D6 2.86304 -0.00270 0.00000 -0.05065 -0.05033 2.81272 D7 3.08520 -0.00810 0.00000 -0.03769 -0.03783 3.04736 D8 1.11328 0.00429 0.00000 0.04063 0.04041 1.15370 D9 -1.44988 -0.00086 0.00000 -0.03748 -0.03751 -1.48740 D10 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D11 2.31776 -0.00229 0.00000 -0.03826 -0.03837 2.27939 D12 -1.93050 -0.00515 0.00000 -0.04915 -0.04915 -1.97966 D13 -2.31685 0.00229 0.00000 0.03825 0.03837 -2.27849 D14 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D15 2.03541 -0.00286 0.00000 -0.01089 -0.01079 2.02463 D16 1.93144 0.00515 0.00000 0.04913 0.04914 1.98058 D17 -2.03440 0.00286 0.00000 0.01087 0.01077 -2.02363 D18 0.00052 0.00000 0.00000 -0.00002 -0.00002 0.00051 D19 -1.17431 -0.00448 0.00000 -0.01260 -0.01421 -1.18852 D20 1.10397 0.00171 0.00000 0.01287 0.01291 1.11688 D21 3.13318 -0.00979 0.00000 -0.00955 -0.00981 3.12337 D22 0.91085 -0.00347 0.00000 -0.03431 -0.03538 0.87547 D23 -3.09406 0.00272 0.00000 -0.00883 -0.00826 -3.10232 D24 -1.06485 -0.00879 0.00000 -0.03126 -0.03098 -1.09583 D25 3.05069 -0.00371 0.00000 -0.04000 -0.04109 3.00960 D26 -0.95422 0.00248 0.00000 -0.01453 -0.01397 -0.96819 D27 1.07499 -0.00903 0.00000 -0.03695 -0.03669 1.03830 D28 -0.60646 0.00407 0.00000 0.02880 0.02853 -0.57793 D29 2.38607 0.00703 0.00000 0.09132 0.09244 2.47851 D30 1.08368 0.00804 0.00000 0.02721 0.02655 1.11023 D31 -2.20697 0.01101 0.00000 0.08974 0.09046 -2.11651 D32 3.11668 -0.00181 0.00000 -0.04301 -0.04407 3.07261 D33 -0.17397 0.00115 0.00000 0.01952 0.01984 -0.15413 D34 1.17358 0.01219 0.00000 0.02671 0.02668 1.20025 D35 -1.11550 0.00994 0.00000 0.05088 0.05067 -1.06483 D36 -3.08572 0.00810 0.00000 0.03770 0.03784 -3.04788 D37 -3.13770 -0.00021 0.00000 -0.05162 -0.05159 3.09390 D38 0.85641 -0.00245 0.00000 -0.02745 -0.02759 0.82881 D39 -1.11382 -0.00429 0.00000 -0.04063 -0.04042 -1.15424 D40 -0.57467 0.00494 0.00000 0.02650 0.02635 -0.54832 D41 -2.86375 0.00270 0.00000 0.05067 0.05035 -2.81340 D42 1.44921 0.00086 0.00000 0.03748 0.03752 1.48673 D43 -1.10441 -0.00172 0.00000 -0.01291 -0.01295 -1.11736 D44 1.17367 0.00448 0.00000 0.01263 0.01423 1.18790 D45 -3.13373 0.00979 0.00000 0.00955 0.00981 -3.12392 D46 3.09358 -0.00272 0.00000 0.00880 0.00823 3.10181 D47 -0.91152 0.00348 0.00000 0.03434 0.03541 -0.87611 D48 1.06427 0.00879 0.00000 0.03126 0.03099 1.09525 D49 0.95370 -0.00248 0.00000 0.01449 0.01394 0.96764 D50 -3.05141 0.00371 0.00000 0.04004 0.04113 -3.01028 D51 -1.07561 0.00902 0.00000 0.03696 0.03670 -1.03891 D52 -2.38613 -0.00703 0.00000 -0.09130 -0.09242 -2.47855 D53 0.60654 -0.00407 0.00000 -0.02881 -0.02854 0.57799 D54 2.20678 -0.01101 0.00000 -0.08972 -0.09044 2.11634 D55 -1.08373 -0.00804 0.00000 -0.02722 -0.02656 -1.11030 D56 0.17377 -0.00115 0.00000 -0.01949 -0.01981 0.15396 D57 -3.11674 0.00181 0.00000 0.04301 0.04407 -3.07268 D58 0.00031 0.00000 0.00000 0.00001 0.00001 0.00032 D59 -2.16575 0.01195 0.00000 0.09921 0.10231 -2.06344 D60 1.87233 0.00317 0.00000 -0.00560 -0.00522 1.86711 D61 2.16671 -0.01195 0.00000 -0.09925 -0.10236 2.06435 D62 0.00065 0.00000 0.00000 -0.00006 -0.00006 0.00059 D63 -2.24445 -0.00878 0.00000 -0.10486 -0.10759 -2.35204 D64 -1.87156 -0.00318 0.00000 0.00553 0.00516 -1.86640 D65 2.24557 0.00877 0.00000 0.10473 0.10746 2.35303 D66 0.00047 -0.00001 0.00000 -0.00008 -0.00008 0.00039 D67 -1.88553 0.00555 0.00000 0.00727 0.00758 -1.87795 D68 2.44761 0.01159 0.00000 0.12028 0.11901 2.56662 D69 0.11693 -0.00495 0.00000 -0.01553 -0.01520 0.10173 D70 1.88483 -0.00554 0.00000 -0.00718 -0.00748 1.87735 D71 -0.11765 0.00497 0.00000 0.01564 0.01531 -0.10234 D72 -2.44845 -0.01158 0.00000 -0.12017 -0.11890 -2.56736 D73 0.00008 0.00000 0.00000 0.00002 0.00002 0.00010 D74 -2.98125 -0.00509 0.00000 -0.07527 -0.07323 -3.05448 D75 2.98156 0.00509 0.00000 0.07526 0.07322 3.05478 D76 0.00023 0.00000 0.00000 -0.00003 -0.00003 0.00020 D77 0.18340 -0.00496 0.00000 -0.02302 -0.02274 0.16066 D78 -1.86869 -0.00310 0.00000 -0.00884 -0.00871 -1.87740 D79 2.20021 0.00135 0.00000 -0.01137 -0.01136 2.18885 D80 -0.18314 0.00497 0.00000 0.02299 0.02271 -0.16044 D81 1.86882 0.00311 0.00000 0.00889 0.00876 1.87758 D82 -2.19981 -0.00136 0.00000 0.01129 0.01127 -2.18854 Item Value Threshold Converged? Maximum Force 0.109802 0.000450 NO RMS Force 0.011281 0.000300 NO Maximum Displacement 0.200543 0.001800 NO RMS Displacement 0.046075 0.001200 NO Predicted change in Energy=-2.963530D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106776 0.047017 -0.024118 2 6 0 0.951772 -0.565104 0.866590 3 6 0 0.952252 2.203636 0.867502 4 6 0 -0.106710 1.592452 -0.023359 5 1 0 -0.115412 -0.364527 -1.044612 6 1 0 -1.056738 -0.299496 0.448457 7 1 0 -0.115807 2.005023 -1.043425 8 1 0 -1.056415 1.938566 0.450043 9 6 0 2.598836 0.143028 -0.470404 10 1 0 2.431414 -0.464466 -1.347293 11 6 0 2.598859 1.495885 -0.470214 12 1 0 2.430935 2.103628 -1.346845 13 1 0 1.021392 3.292050 0.865348 14 1 0 1.020510 -1.653542 0.863751 15 6 0 1.330531 1.529856 2.006855 16 1 0 1.545249 2.093513 2.908466 17 6 0 1.330226 0.107804 2.006403 18 1 0 1.544520 -0.456517 2.907700 19 8 0 3.695367 1.987721 0.268128 20 8 0 3.695100 -0.349018 0.268272 21 6 0 4.327140 0.819301 0.865971 22 1 0 4.113048 0.819431 1.943109 23 1 0 5.385699 0.819245 0.581187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512804 0.000000 3 C 2.562720 2.768741 0.000000 4 C 1.545435 2.562702 1.512806 0.000000 5 H 1.100386 2.198136 3.375136 2.207441 0.000000 6 H 1.116166 2.068693 3.236867 2.169016 1.766233 7 H 2.207455 3.375417 2.198144 1.100378 2.369550 8 H 2.169010 3.236463 2.068641 1.116173 2.902364 9 C 2.743852 2.236477 2.957591 3.101719 2.820366 10 H 2.907716 2.664723 3.769882 3.525023 2.566695 11 C 3.101400 2.957637 2.236451 2.743923 3.340409 12 H 3.524093 3.769529 2.664552 2.907328 3.559075 13 H 3.548824 3.857783 1.090610 2.225095 4.279115 14 H 2.225081 1.090610 3.857784 3.548812 2.567825 15 C 2.896466 2.415061 1.376663 2.488243 3.871806 16 H 3.939211 3.404368 2.128217 3.402298 4.942325 17 C 2.488310 1.376665 2.415051 2.896360 3.409055 18 H 3.402334 2.128208 3.404351 3.939028 4.287727 19 O 4.278789 3.795048 2.816123 3.833666 4.666732 20 O 3.833613 2.816119 3.794514 4.278798 4.030372 21 C 4.587841 3.648244 3.647774 4.587777 4.978759 22 H 4.719483 3.615177 3.614359 4.719208 5.311130 23 H 5.579428 4.653772 4.653383 5.579416 5.857197 6 7 8 9 10 6 H 0.000000 7 H 2.902047 0.000000 8 H 2.238063 1.766241 0.000000 9 C 3.795175 3.341357 4.175170 0.000000 10 H 3.926721 3.560765 4.601079 1.079821 0.000000 11 C 4.175014 2.820852 3.795243 1.352857 2.154131 12 H 4.600215 2.566647 3.926532 2.154134 2.568094 13 H 4.170327 2.567698 2.514294 3.766816 4.582069 14 H 2.514133 4.279444 4.169894 2.738385 2.879805 15 C 3.387357 3.409089 2.878927 3.109454 4.054574 16 H 4.306794 4.287701 3.582807 4.041189 5.043811 17 C 2.879355 3.871938 3.386739 2.783018 3.575946 18 H 3.583165 4.942394 4.305968 3.589237 4.346448 19 O 5.276967 4.030573 4.755517 2.269516 3.196934 20 O 4.755510 4.667447 5.276644 1.410512 2.054332 21 C 5.514722 4.979107 5.514382 2.286980 3.184395 22 H 5.496605 5.311142 5.495913 2.928380 3.911909 23 H 6.540198 5.857645 6.539947 3.054459 3.754298 11 12 13 14 15 11 C 0.000000 12 H 1.079830 0.000000 13 H 2.738309 2.879749 0.000000 14 H 3.766901 4.581743 4.945593 0.000000 15 C 2.783106 3.575948 2.122248 3.396590 0.000000 16 H 3.589253 4.346518 2.425953 4.300771 1.084765 17 C 3.109635 4.054522 3.396588 2.122244 1.422052 18 H 4.041510 5.043929 4.300770 2.425939 2.191572 19 O 1.410454 2.054352 3.034483 4.557239 2.970734 20 O 2.269530 3.197215 4.556598 3.034767 3.484827 21 C 2.286943 3.184595 4.128251 4.129015 3.284230 22 H 2.928222 3.911837 4.102896 4.104194 2.872485 23 H 3.054466 3.754675 5.024210 5.024878 4.356820 16 17 18 19 20 16 H 0.000000 17 C 2.191573 0.000000 18 H 2.550031 1.084765 0.000000 19 O 3.406697 3.485624 4.191394 0.000000 20 O 4.190279 2.970255 3.406337 2.336739 0.000000 21 C 3.678902 3.284555 3.679584 1.456626 1.456601 22 H 3.024697 2.873068 3.025858 2.084447 2.084474 23 H 4.667874 4.357092 4.668499 2.078597 2.078673 21 22 23 21 C 0.000000 22 H 1.098208 0.000000 23 H 1.096198 1.863993 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 2.025255 0.772283 -0.653954 2 6 0 1.007265 1.384423 0.282826 3 6 0 1.006771 -1.384317 0.283756 4 6 0 2.025193 -0.773152 -0.653195 5 1 0 1.988630 1.183828 -1.673826 6 1 0 2.995248 1.118777 -0.223976 7 1 0 1.989031 -1.185722 -1.672661 8 1 0 2.994952 -1.119286 -0.222379 9 6 0 -0.697490 0.676326 -0.979804 10 1 0 -0.569112 1.283817 -1.863255 11 6 0 -0.697532 -0.676531 -0.979614 12 1 0 -0.568664 -1.284276 -1.862831 13 1 0 0.937582 -2.472730 0.284669 14 1 0 0.938490 2.472863 0.283040 15 6 0 0.679409 -0.710532 1.438766 16 1 0 0.504880 -1.274186 2.349012 17 6 0 0.679722 0.711520 1.438302 18 1 0 0.505623 1.275844 2.348216 19 8 0 -1.760223 -1.168348 -0.193367 20 8 0 -1.759904 1.168391 -0.193234 21 6 0 -2.364836 0.000084 0.431909 22 1 0 -2.103183 -0.000053 1.498491 23 1 0 -3.434985 0.000161 0.194353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9011187 1.0719124 0.9940229 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.5805008182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000003 0.004607 -0.000004 Ang= 0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142958327451E-01 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 1.0004 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 0.000229360 0.000045243 0.004008748 2 6 -0.006659157 0.002537166 0.001614111 3 6 -0.006663799 -0.002531264 0.001611529 4 6 0.000230527 -0.000048490 0.004015830 5 1 0.003131784 0.000924130 -0.000249510 6 1 -0.003408579 0.000554439 -0.003967358 7 1 0.003133075 -0.000925940 -0.000253877 8 1 -0.003412721 -0.000550369 -0.003970006 9 6 0.013651690 -0.039597208 -0.011711647 10 1 -0.012388616 -0.010304462 0.009116111 11 6 0.013623160 0.039589583 -0.011740296 12 1 -0.012369797 0.010299348 0.009124492 13 1 0.003682645 -0.001428556 -0.007304310 14 1 0.003683467 0.001431321 -0.007301856 15 6 -0.009975518 -0.001281486 0.002804542 16 1 0.011079492 -0.002463023 -0.000156343 17 6 -0.009989962 0.001282035 0.002804679 18 1 0.011086349 0.002457866 -0.000154243 19 8 -0.000369015 -0.001180435 0.003886060 20 8 -0.000368952 0.001188822 0.003858502 21 6 0.002209233 0.000011681 0.004223839 22 1 -0.000033805 -0.000005708 -0.000066427 23 1 -0.000100863 -0.000004695 -0.000192570 ------------------------------------------------------------------- Cartesian Forces: Max 0.039597208 RMS 0.008808066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036393548 RMS 0.004439637 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06413 0.00109 0.00214 0.00490 0.00842 Eigenvalues --- 0.01007 0.01084 0.01253 0.01604 0.01717 Eigenvalues --- 0.01822 0.02402 0.02499 0.02614 0.02693 Eigenvalues --- 0.02978 0.03286 0.03831 0.03887 0.03954 Eigenvalues --- 0.03989 0.04189 0.04716 0.04972 0.06037 Eigenvalues --- 0.06605 0.06858 0.06994 0.07496 0.07596 Eigenvalues --- 0.08261 0.08422 0.09098 0.09596 0.09980 Eigenvalues --- 0.10178 0.10470 0.10929 0.15175 0.22196 Eigenvalues --- 0.24112 0.24353 0.25294 0.25370 0.25462 Eigenvalues --- 0.25482 0.25722 0.26359 0.26563 0.26711 Eigenvalues --- 0.27240 0.27724 0.29698 0.30575 0.33486 Eigenvalues --- 0.33761 0.34415 0.37354 0.39930 0.51348 Eigenvalues --- 0.55804 0.61468 0.98958 Eigenvectors required to have negative eigenvalues: R5 R9 R20 D28 D53 1 -0.60891 -0.60885 -0.14133 -0.10964 0.10964 D60 D64 D63 D65 D3 1 0.10956 -0.10950 0.10927 -0.10923 0.10113 RFO step: Lambda0=1.005619538D-05 Lambda=-2.34213855D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.954 Iteration 1 RMS(Cart)= 0.05243762 RMS(Int)= 0.00277741 Iteration 2 RMS(Cart)= 0.00247926 RMS(Int)= 0.00118432 Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00118431 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85879 0.00163 0.00000 -0.00356 -0.00326 2.85552 R2 2.92045 0.00213 0.00000 -0.00342 -0.00267 2.91778 R3 2.07943 -0.00014 0.00000 0.00423 0.00423 2.08365 R4 2.10925 0.00105 0.00000 -0.00269 -0.00269 2.10656 R5 4.22633 -0.00301 0.00000 -0.05160 -0.05181 4.17452 R6 2.06095 -0.00118 0.00000 -0.00462 -0.00462 2.05633 R7 2.60152 0.00260 0.00000 0.00304 0.00300 2.60452 R8 2.85879 0.00163 0.00000 -0.00357 -0.00327 2.85552 R9 4.22628 -0.00301 0.00000 -0.05156 -0.05177 4.17451 R10 2.06095 -0.00118 0.00000 -0.00462 -0.00462 2.05633 R11 2.60152 0.00261 0.00000 0.00304 0.00301 2.60452 R12 2.07941 -0.00014 0.00000 0.00423 0.00423 2.08364 R13 2.10926 0.00105 0.00000 -0.00269 -0.00269 2.10657 R14 2.04057 0.00032 0.00000 -0.01396 -0.01396 2.02661 R15 2.55653 0.03639 0.00000 0.06418 0.06400 2.62053 R16 2.66548 0.00160 0.00000 0.00101 0.00117 2.66665 R17 2.04058 0.00031 0.00000 -0.01397 -0.01397 2.02661 R18 2.66537 0.00162 0.00000 0.00108 0.00124 2.66662 R19 2.04991 0.00078 0.00000 0.00110 0.00110 2.05101 R20 2.68729 -0.00352 0.00000 -0.00530 -0.00538 2.68191 R21 2.04991 0.00078 0.00000 0.00110 0.00110 2.05101 R22 2.75262 0.00485 0.00000 -0.00194 -0.00233 2.75030 R23 2.75258 0.00485 0.00000 -0.00191 -0.00230 2.75028 R24 2.07531 -0.00006 0.00000 0.00009 0.00009 2.07541 R25 2.07151 -0.00005 0.00000 0.00014 0.00014 2.07165 A1 1.98702 -0.00010 0.00000 -0.00456 -0.00467 1.98234 A2 1.98252 -0.00229 0.00000 -0.02501 -0.02535 1.95717 A3 1.79326 0.00426 0.00000 0.04493 0.04488 1.83814 A4 1.95461 0.00116 0.00000 -0.00996 -0.01046 1.94414 A5 1.88628 -0.00248 0.00000 0.00464 0.00417 1.89045 A6 1.84405 -0.00040 0.00000 -0.00298 -0.00258 1.84147 A7 1.60602 0.00023 0.00000 0.01314 0.01265 1.61867 A8 2.03352 0.00078 0.00000 -0.00802 -0.00863 2.02489 A9 2.07380 0.00030 0.00000 0.01629 0.01610 2.08990 A10 1.84214 -0.00611 0.00000 -0.07049 -0.07029 1.77184 A11 1.70897 0.00173 0.00000 -0.01222 -0.01175 1.69722 A12 2.06309 0.00097 0.00000 0.02658 0.02461 2.08771 A13 1.60610 0.00023 0.00000 0.01312 0.01263 1.61873 A14 2.03354 0.00079 0.00000 -0.00801 -0.00863 2.02492 A15 2.07371 0.00030 0.00000 0.01631 0.01611 2.08982 A16 1.84208 -0.00611 0.00000 -0.07049 -0.07030 1.77178 A17 1.70908 0.00174 0.00000 -0.01223 -0.01176 1.69731 A18 2.06310 0.00097 0.00000 0.02658 0.02461 2.08772 A19 1.98704 -0.00010 0.00000 -0.00458 -0.00469 1.98235 A20 1.95463 0.00116 0.00000 -0.00997 -0.01047 1.94416 A21 1.88627 -0.00248 0.00000 0.00465 0.00418 1.89044 A22 1.98254 -0.00229 0.00000 -0.02499 -0.02534 1.95720 A23 1.79318 0.00426 0.00000 0.04495 0.04489 1.83808 A24 1.84406 -0.00040 0.00000 -0.00299 -0.00258 1.84148 A25 1.76517 -0.00791 0.00000 -0.13864 -0.13536 1.62981 A26 1.89289 -0.00394 0.00000 -0.00770 -0.00769 1.88520 A27 1.72021 0.00463 0.00000 0.03834 0.03880 1.75901 A28 2.16845 0.00873 0.00000 0.08585 0.08129 2.24974 A29 1.92786 0.00144 0.00000 0.01262 0.01070 1.93856 A30 1.92704 -0.00440 0.00000 -0.01394 -0.01417 1.91287 A31 1.89287 -0.00394 0.00000 -0.00770 -0.00769 1.88518 A32 1.76500 -0.00791 0.00000 -0.13856 -0.13527 1.62972 A33 1.72026 0.00462 0.00000 0.03825 0.03871 1.75897 A34 2.16844 0.00873 0.00000 0.08584 0.08129 2.24973 A35 1.92708 -0.00440 0.00000 -0.01395 -0.01418 1.91290 A36 1.92795 0.00144 0.00000 0.01260 0.01068 1.93863 A37 2.08055 0.00390 0.00000 0.02781 0.02534 2.10589 A38 2.08186 0.00086 0.00000 -0.00614 -0.00601 2.07586 A39 2.11755 -0.00444 0.00000 -0.01382 -0.01626 2.10129 A40 2.08187 0.00086 0.00000 -0.00614 -0.00601 2.07586 A41 2.08053 0.00390 0.00000 0.02782 0.02535 2.10588 A42 2.11755 -0.00444 0.00000 -0.01382 -0.01626 2.10129 A43 1.84660 0.00230 0.00000 0.01571 0.01606 1.86267 A44 1.84661 0.00231 0.00000 0.01572 0.01608 1.86269 A45 1.86165 0.00473 0.00000 -0.00103 -0.00151 1.86014 A46 1.89432 -0.00208 0.00000 -0.00205 -0.00168 1.89264 A47 1.88835 -0.00012 0.00000 0.00151 0.00136 1.88971 A48 1.89439 -0.00209 0.00000 -0.00212 -0.00176 1.89263 A49 1.88849 -0.00013 0.00000 0.00145 0.00130 1.88978 A50 2.02981 0.00019 0.00000 0.00200 0.00200 2.03180 D1 -1.20072 -0.00430 0.00000 -0.00312 -0.00341 -1.20413 D2 -3.09438 0.00236 0.00000 0.07153 0.07106 -3.02332 D3 0.54771 -0.00213 0.00000 -0.00755 -0.00741 0.54030 D4 1.06429 -0.00487 0.00000 -0.04520 -0.04509 1.01921 D5 -0.82937 0.00179 0.00000 0.02945 0.02938 -0.79999 D6 2.81272 -0.00271 0.00000 -0.04962 -0.04909 2.76363 D7 3.04736 -0.00389 0.00000 -0.03379 -0.03412 3.01325 D8 1.15370 0.00277 0.00000 0.04085 0.04035 1.19405 D9 -1.48740 -0.00172 0.00000 -0.03822 -0.03812 -1.52552 D10 0.00042 0.00000 0.00000 -0.00001 -0.00001 0.00041 D11 2.27939 -0.00227 0.00000 -0.04898 -0.04883 2.23056 D12 -1.97966 -0.00361 0.00000 -0.05536 -0.05528 -2.03494 D13 -2.27849 0.00227 0.00000 0.04895 0.04880 -2.22968 D14 0.00049 0.00000 0.00000 -0.00002 -0.00002 0.00047 D15 2.02463 -0.00134 0.00000 -0.00640 -0.00647 2.01815 D16 1.98058 0.00361 0.00000 0.05533 0.05525 2.03583 D17 -2.02363 0.00134 0.00000 0.00635 0.00643 -2.01720 D18 0.00051 0.00000 0.00000 -0.00002 -0.00002 0.00048 D19 -1.18852 -0.00243 0.00000 -0.01004 -0.01241 -1.20093 D20 1.11688 0.00082 0.00000 0.00135 0.00171 1.11859 D21 3.12337 -0.00327 0.00000 0.00030 0.00058 3.12395 D22 0.87547 -0.00269 0.00000 -0.02747 -0.02992 0.84555 D23 -3.10232 0.00056 0.00000 -0.01608 -0.01579 -3.11812 D24 -1.09583 -0.00352 0.00000 -0.01712 -0.01693 -1.11276 D25 3.00960 -0.00299 0.00000 -0.02751 -0.02956 2.98004 D26 -0.96819 0.00026 0.00000 -0.01612 -0.01543 -0.98362 D27 1.03830 -0.00382 0.00000 -0.01717 -0.01657 1.02173 D28 -0.57793 0.00194 0.00000 0.00899 0.00874 -0.56919 D29 2.47851 0.00591 0.00000 0.11164 0.11262 2.59114 D30 1.11023 0.00325 0.00000 0.02060 0.01991 1.13014 D31 -2.11651 0.00723 0.00000 0.12324 0.12379 -1.99272 D32 3.07261 -0.00258 0.00000 -0.06149 -0.06299 3.00962 D33 -0.15413 0.00140 0.00000 0.04116 0.04089 -0.11324 D34 1.20025 0.00430 0.00000 0.00312 0.00341 1.20366 D35 -1.06483 0.00487 0.00000 0.04522 0.04511 -1.01972 D36 -3.04788 0.00389 0.00000 0.03380 0.03413 -3.01375 D37 3.09390 -0.00236 0.00000 -0.07154 -0.07107 3.02283 D38 0.82881 -0.00179 0.00000 -0.02944 -0.02937 0.79945 D39 -1.15424 -0.00277 0.00000 -0.04086 -0.04035 -1.19459 D40 -0.54832 0.00213 0.00000 0.00756 0.00743 -0.54089 D41 -2.81340 0.00271 0.00000 0.04966 0.04913 -2.76428 D42 1.48673 0.00172 0.00000 0.03824 0.03814 1.52487 D43 -1.11736 -0.00082 0.00000 -0.00137 -0.00174 -1.11910 D44 1.18790 0.00243 0.00000 0.01009 0.01246 1.20036 D45 -3.12392 0.00327 0.00000 -0.00028 -0.00055 -3.12447 D46 3.10181 -0.00056 0.00000 0.01606 0.01577 3.11758 D47 -0.87611 0.00269 0.00000 0.02752 0.02996 -0.84615 D48 1.09525 0.00352 0.00000 0.01715 0.01696 1.11221 D49 0.96764 -0.00026 0.00000 0.01611 0.01542 0.98306 D50 -3.01028 0.00299 0.00000 0.02757 0.02961 -2.98067 D51 -1.03891 0.00382 0.00000 0.01720 0.01660 -1.02231 D52 -2.47855 -0.00591 0.00000 -0.11161 -0.11259 -2.59114 D53 0.57799 -0.00194 0.00000 -0.00901 -0.00876 0.56923 D54 2.11634 -0.00722 0.00000 -0.12319 -0.12374 1.99260 D55 -1.11030 -0.00325 0.00000 -0.02059 -0.01991 -1.13020 D56 0.15396 -0.00139 0.00000 -0.04110 -0.04083 0.11313 D57 -3.07268 0.00258 0.00000 0.06150 0.06300 -3.00968 D58 0.00032 0.00000 0.00000 0.00001 0.00001 0.00033 D59 -2.06344 0.00849 0.00000 0.14024 0.14398 -1.91946 D60 1.86711 0.00141 0.00000 0.03426 0.03461 1.90172 D61 2.06435 -0.00849 0.00000 -0.14033 -0.14408 1.92027 D62 0.00059 0.00000 0.00000 -0.00011 -0.00011 0.00049 D63 -2.35204 -0.00708 0.00000 -0.10609 -0.10948 -2.46152 D64 -1.86640 -0.00141 0.00000 -0.03435 -0.03469 -1.90109 D65 2.35303 0.00707 0.00000 0.10588 0.10928 2.46231 D66 0.00039 -0.00001 0.00000 -0.00010 -0.00010 0.00029 D67 -1.87795 0.00171 0.00000 -0.01291 -0.01235 -1.89030 D68 2.56662 0.00805 0.00000 0.11967 0.11730 2.68392 D69 0.10173 -0.00194 0.00000 -0.00798 -0.00754 0.09419 D70 1.87735 -0.00170 0.00000 0.01301 0.01246 1.88981 D71 -0.10234 0.00195 0.00000 0.00813 0.00769 -0.09465 D72 -2.56736 -0.00804 0.00000 -0.11952 -0.11715 -2.68451 D73 0.00010 0.00000 0.00000 0.00001 0.00001 0.00011 D74 -3.05448 -0.00449 0.00000 -0.10698 -0.10568 3.12302 D75 3.05478 0.00449 0.00000 0.10695 0.10565 -3.12275 D76 0.00020 0.00000 0.00000 -0.00004 -0.00004 0.00016 D77 0.16066 -0.00229 0.00000 -0.01204 -0.01145 0.14921 D78 -1.87740 -0.00129 0.00000 -0.00798 -0.00776 -1.88516 D79 2.18885 -0.00007 0.00000 -0.01013 -0.01004 2.17882 D80 -0.16044 0.00229 0.00000 0.01198 0.01140 -0.14904 D81 1.87758 0.00130 0.00000 0.00798 0.00776 1.88534 D82 -2.18854 0.00006 0.00000 0.01003 0.00994 -2.17860 Item Value Threshold Converged? Maximum Force 0.036394 0.000450 NO RMS Force 0.004440 0.000300 NO Maximum Displacement 0.230616 0.001800 NO RMS Displacement 0.052692 0.001200 NO Predicted change in Energy=-1.542724D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121639 0.047728 -0.034193 2 6 0 0.931237 -0.557215 0.865167 3 6 0 0.931685 2.195764 0.866074 4 6 0 -0.121593 1.591751 -0.033442 5 1 0 -0.072617 -0.353936 -1.059882 6 1 0 -1.096759 -0.302742 0.376865 7 1 0 -0.073024 1.994425 -1.058751 8 1 0 -1.096502 1.941871 0.378430 9 6 0 2.583609 0.126087 -0.432027 10 1 0 2.323880 -0.547267 -1.225281 11 6 0 2.583623 1.512810 -0.431848 12 1 0 2.323519 2.186368 -1.224809 13 1 0 1.044261 3.276651 0.810338 14 1 0 1.043425 -1.638110 0.808761 15 6 0 1.320208 1.528441 2.007701 16 1 0 1.638533 2.077236 2.888310 17 6 0 1.319912 0.109235 2.007253 18 1 0 1.637865 -0.440251 2.887566 19 8 0 3.699716 1.986096 0.290354 20 8 0 3.699509 -0.347368 0.290399 21 6 0 4.350198 0.819313 0.867988 22 1 0 4.166055 0.819342 1.950698 23 1 0 5.399892 0.819257 0.551838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511077 0.000000 3 C 2.556175 2.752979 0.000000 4 C 1.544023 2.556170 1.511077 0.000000 5 H 1.102622 2.180563 3.349462 2.200382 0.000000 6 H 1.114745 2.101420 3.255218 2.169886 1.765143 7 H 2.200389 3.349756 2.180580 1.102617 2.348362 8 H 2.169882 3.254853 2.101380 1.114751 2.896172 9 C 2.735467 2.209059 2.949149 3.102444 2.771310 10 H 2.784470 2.511877 3.719703 3.460667 2.409965 11 C 3.102102 2.949174 2.209055 2.735535 3.306777 12 H 3.459790 3.719367 2.511788 2.784150 3.495971 13 H 3.535322 3.835924 1.088163 2.215867 4.233947 14 H 2.215851 1.088164 3.835930 3.535332 2.527147 15 C 2.905299 2.409697 1.378253 2.499812 3.859192 16 H 3.969651 3.396131 2.145489 3.445341 4.942353 17 C 2.499871 1.378254 2.409691 2.905206 3.400144 18 H 3.445382 2.145484 3.396129 3.969510 4.302969 19 O 4.297134 3.803067 2.835033 3.855224 4.639977 20 O 3.855209 2.835088 3.802601 4.297194 4.006524 21 C 4.626727 3.685665 3.685221 4.626678 4.965328 22 H 4.787431 3.679311 3.678599 4.787206 5.329776 23 H 5.605890 4.686334 4.685978 5.605898 5.824292 6 7 8 9 10 6 H 0.000000 7 H 2.895859 0.000000 8 H 2.244613 1.765150 0.000000 9 C 3.792533 3.307744 4.182956 0.000000 10 H 3.785160 3.497582 4.524014 1.072435 0.000000 11 C 4.182757 2.771775 3.792619 1.386723 2.222818 12 H 4.523199 2.409945 3.785062 2.222816 2.733635 13 H 4.193319 2.527039 2.559501 3.720097 4.517026 14 H 2.559321 4.234308 4.192938 2.650304 2.639475 15 C 3.443049 3.400200 2.943796 3.084647 3.970905 16 H 4.410609 4.302973 3.714598 3.965449 4.927408 17 C 2.944179 3.859351 3.442480 2.747235 3.447930 18 H 3.714929 4.942490 4.409879 3.497837 4.171041 19 O 5.315302 4.006710 4.797230 2.286299 3.256993 20 O 4.797255 4.640712 5.315081 1.411132 2.056600 21 C 5.582970 4.965693 5.582682 2.300313 3.217962 22 H 5.606534 5.329858 5.605943 2.943147 3.917661 23 H 6.595148 5.824760 6.594958 3.062667 3.806230 11 12 13 14 15 11 C 0.000000 12 H 1.072437 0.000000 13 H 2.650245 2.639516 0.000000 14 H 3.720163 4.516711 4.914762 0.000000 15 C 2.747336 3.447987 2.136835 3.397220 0.000000 16 H 3.497888 4.171194 2.471786 4.299125 1.085348 17 C 3.084834 3.970885 3.397221 2.136830 1.419205 18 H 3.965780 4.927563 4.299140 2.471772 2.179636 19 O 1.411113 2.056634 2.997893 4.523218 2.969981 20 O 2.286286 3.257150 4.522632 2.998249 3.482651 21 C 2.300282 3.218084 4.119594 4.120338 3.314007 22 H 2.943045 3.917594 4.133326 4.134478 2.933413 23 H 3.062683 3.806513 5.007708 5.008340 4.389339 16 17 18 19 20 16 H 0.000000 17 C 2.179635 0.000000 18 H 2.517487 1.085348 0.000000 19 O 3.317554 3.483363 4.109002 0.000000 20 O 4.107976 2.969605 3.317270 2.333465 0.000000 21 C 3.607936 3.314328 3.608593 1.455394 1.455386 22 H 2.974858 2.933936 2.975909 2.082194 2.082179 23 H 4.603199 4.389602 4.603785 2.078578 2.078622 21 22 23 21 C 0.000000 22 H 1.098258 0.000000 23 H 1.096270 1.865252 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 2.047861 0.771629 -0.628320 2 6 0 1.016054 1.376541 0.295157 3 6 0 1.015613 -1.376438 0.295965 4 6 0 2.047823 -0.772394 -0.627629 5 1 0 1.975148 1.173335 -1.652586 6 1 0 3.032222 1.122078 -0.239895 7 1 0 1.975568 -1.175027 -1.651558 8 1 0 3.031988 -1.122535 -0.238414 9 6 0 -0.665860 0.693298 -0.963527 10 1 0 -0.424530 1.366682 -1.762546 11 6 0 -0.665877 -0.693425 -0.963403 12 1 0 -0.424173 -1.366952 -1.762191 13 1 0 0.901773 -2.457323 0.242803 14 1 0 0.902599 2.457438 0.241402 15 6 0 0.653582 -0.709158 1.446293 16 1 0 0.355692 -1.257987 2.334003 17 6 0 0.653876 0.710047 1.445895 18 1 0 0.356356 1.259499 2.333343 19 8 0 -1.764984 -1.166735 -0.215619 20 8 0 -1.764763 1.166730 -0.215485 21 6 0 -2.401935 0.000029 0.376941 22 1 0 -2.192818 -0.000044 1.455107 23 1 0 -3.458656 0.000102 0.085136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9180929 1.0688199 0.9867788 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7030163435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.000018 0.008789 -0.000009 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.170705899257E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231081 0.000031490 0.002265038 2 6 -0.004197643 0.002062849 0.002374327 3 6 -0.004201328 -0.002060124 0.002373016 4 6 -0.000230663 -0.000033850 0.002269478 5 1 0.001320463 0.000705935 -0.000361472 6 1 -0.000920190 -0.000029167 -0.002027779 7 1 0.001322144 -0.000706638 -0.000363404 8 1 -0.000922106 0.000031285 -0.002029864 9 6 0.011198811 -0.000664410 -0.006785496 10 1 -0.006919289 -0.004459917 0.005114413 11 6 0.011182055 0.000664233 -0.006801062 12 1 -0.006905227 0.004457846 0.005115807 13 1 0.001883112 -0.000370883 -0.003398468 14 1 0.001883095 0.000372185 -0.003397010 15 6 -0.007110353 0.000389757 0.002001125 16 1 0.006584655 -0.001087493 -0.001385104 17 6 -0.007119156 -0.000388821 0.002000675 18 1 0.006589276 0.001085517 -0.001384709 19 8 -0.001142921 -0.001286426 0.001426047 20 8 -0.001134564 0.001285603 0.001412130 21 6 -0.000956657 0.000004152 0.001828121 22 1 0.000156443 -0.000001294 0.000024019 23 1 -0.000128876 -0.000001831 -0.000269828 ------------------------------------------------------------------- Cartesian Forces: Max 0.011198811 RMS 0.003527687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004361437 RMS 0.001475646 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06585 0.00109 0.00214 0.00487 0.00851 Eigenvalues --- 0.01006 0.01091 0.01243 0.01666 0.01712 Eigenvalues --- 0.01782 0.02389 0.02467 0.02592 0.02686 Eigenvalues --- 0.02954 0.03271 0.03620 0.03817 0.03855 Eigenvalues --- 0.03974 0.04127 0.04637 0.04945 0.06035 Eigenvalues --- 0.06571 0.06848 0.06976 0.07480 0.07573 Eigenvalues --- 0.08224 0.08421 0.09097 0.09560 0.09790 Eigenvalues --- 0.09870 0.10416 0.10884 0.15119 0.22135 Eigenvalues --- 0.24098 0.24347 0.25294 0.25363 0.25457 Eigenvalues --- 0.25481 0.25721 0.26357 0.26526 0.26708 Eigenvalues --- 0.27204 0.27719 0.29684 0.30541 0.33457 Eigenvalues --- 0.33709 0.34393 0.37334 0.39913 0.51336 Eigenvalues --- 0.55762 0.61439 0.98851 Eigenvectors required to have negative eigenvalues: R5 R9 R20 D63 D65 1 -0.60248 -0.60243 -0.13962 0.12715 -0.12707 D53 D28 D60 D64 R7 1 0.10803 -0.10803 0.10631 -0.10623 0.09973 RFO step: Lambda0=4.340027032D-04 Lambda=-7.45928430D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04136874 RMS(Int)= 0.00153122 Iteration 2 RMS(Cart)= 0.00133995 RMS(Int)= 0.00070211 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00070211 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85552 0.00008 0.00000 -0.00126 -0.00113 2.85440 R2 2.91778 -0.00040 0.00000 -0.00369 -0.00335 2.91443 R3 2.08365 0.00014 0.00000 0.00448 0.00448 2.08813 R4 2.10656 0.00007 0.00000 -0.00480 -0.00480 2.10176 R5 4.17452 0.00114 0.00000 -0.09163 -0.09176 4.08276 R6 2.05633 0.00000 0.00000 0.00026 0.00026 2.05659 R7 2.60452 -0.00010 0.00000 0.01079 0.01084 2.61536 R8 2.85552 0.00008 0.00000 -0.00126 -0.00113 2.85440 R9 4.17451 0.00114 0.00000 -0.09155 -0.09169 4.08282 R10 2.05633 0.00000 0.00000 0.00026 0.00026 2.05659 R11 2.60452 -0.00010 0.00000 0.01079 0.01083 2.61535 R12 2.08364 0.00014 0.00000 0.00448 0.00448 2.08812 R13 2.10657 0.00007 0.00000 -0.00481 -0.00481 2.10177 R14 2.02661 0.00069 0.00000 -0.00039 -0.00039 2.02621 R15 2.62053 0.00240 0.00000 0.02544 0.02516 2.64569 R16 2.66665 -0.00046 0.00000 -0.00068 -0.00063 2.66603 R17 2.02661 0.00069 0.00000 -0.00040 -0.00040 2.02621 R18 2.66662 -0.00046 0.00000 -0.00065 -0.00060 2.66602 R19 2.05101 0.00026 0.00000 0.00017 0.00017 2.05118 R20 2.68191 -0.00166 0.00000 -0.01789 -0.01779 2.66412 R21 2.05101 0.00026 0.00000 0.00017 0.00017 2.05118 R22 2.75030 -0.00016 0.00000 -0.00395 -0.00408 2.74621 R23 2.75028 -0.00016 0.00000 -0.00394 -0.00407 2.74622 R24 2.07541 0.00000 0.00000 -0.00038 -0.00038 2.07503 R25 2.07165 -0.00005 0.00000 0.00118 0.00118 2.07283 A1 1.98234 -0.00044 0.00000 -0.00732 -0.00753 1.97481 A2 1.95717 -0.00058 0.00000 -0.01487 -0.01517 1.94200 A3 1.83814 0.00174 0.00000 0.03015 0.03011 1.86825 A4 1.94414 -0.00014 0.00000 -0.01324 -0.01348 1.93066 A5 1.89045 -0.00019 0.00000 0.01210 0.01189 1.90234 A6 1.84147 -0.00024 0.00000 -0.00246 -0.00224 1.83923 A7 1.61867 0.00045 0.00000 0.03234 0.03204 1.65071 A8 2.02489 -0.00029 0.00000 -0.00465 -0.00415 2.02074 A9 2.08990 0.00088 0.00000 0.00426 0.00441 2.09431 A10 1.77184 -0.00242 0.00000 -0.05116 -0.05109 1.72076 A11 1.69722 -0.00007 0.00000 -0.00829 -0.00807 1.68914 A12 2.08771 0.00029 0.00000 0.01204 0.01097 2.09867 A13 1.61873 0.00045 0.00000 0.03232 0.03202 1.65074 A14 2.02492 -0.00029 0.00000 -0.00465 -0.00414 2.02077 A15 2.08982 0.00088 0.00000 0.00428 0.00442 2.09424 A16 1.77178 -0.00242 0.00000 -0.05115 -0.05107 1.72071 A17 1.69731 -0.00008 0.00000 -0.00832 -0.00810 1.68922 A18 2.08772 0.00029 0.00000 0.01204 0.01097 2.09868 A19 1.98235 -0.00044 0.00000 -0.00733 -0.00755 1.97480 A20 1.94416 -0.00014 0.00000 -0.01325 -0.01349 1.93067 A21 1.89044 -0.00019 0.00000 0.01211 0.01189 1.90234 A22 1.95720 -0.00058 0.00000 -0.01487 -0.01517 1.94203 A23 1.83808 0.00174 0.00000 0.03017 0.03013 1.86821 A24 1.84148 -0.00024 0.00000 -0.00246 -0.00224 1.83924 A25 1.62981 -0.00378 0.00000 -0.09617 -0.09468 1.53513 A26 1.88520 -0.00072 0.00000 -0.00150 -0.00158 1.88362 A27 1.75901 0.00039 0.00000 0.03463 0.03482 1.79383 A28 2.24974 0.00293 0.00000 0.04427 0.04164 2.29138 A29 1.93856 0.00026 0.00000 0.00827 0.00794 1.94650 A30 1.91287 -0.00044 0.00000 -0.00650 -0.00656 1.90631 A31 1.88518 -0.00072 0.00000 -0.00148 -0.00156 1.88361 A32 1.62972 -0.00378 0.00000 -0.09609 -0.09460 1.53512 A33 1.75897 0.00039 0.00000 0.03457 0.03476 1.79373 A34 2.24973 0.00293 0.00000 0.04427 0.04165 2.29138 A35 1.91290 -0.00044 0.00000 -0.00652 -0.00657 1.90634 A36 1.93863 0.00026 0.00000 0.00824 0.00790 1.94654 A37 2.10589 0.00142 0.00000 0.00417 0.00147 2.10736 A38 2.07586 -0.00019 0.00000 -0.00781 -0.00795 2.06791 A39 2.10129 -0.00128 0.00000 0.00179 -0.00093 2.10036 A40 2.07586 -0.00019 0.00000 -0.00781 -0.00795 2.06792 A41 2.10588 0.00142 0.00000 0.00418 0.00147 2.10735 A42 2.10129 -0.00128 0.00000 0.00179 -0.00093 2.10036 A43 1.86267 0.00048 0.00000 0.00708 0.00720 1.86987 A44 1.86269 0.00048 0.00000 0.00708 0.00719 1.86988 A45 1.86014 0.00007 0.00000 -0.00085 -0.00104 1.85910 A46 1.89264 -0.00024 0.00000 0.00260 0.00279 1.89542 A47 1.88971 0.00017 0.00000 -0.00199 -0.00210 1.88762 A48 1.89263 -0.00024 0.00000 0.00258 0.00277 1.89540 A49 1.88978 0.00017 0.00000 -0.00203 -0.00214 1.88765 A50 2.03180 0.00007 0.00000 -0.00039 -0.00039 2.03141 D1 -1.20413 -0.00068 0.00000 0.01246 0.01212 -1.19200 D2 -3.02332 0.00186 0.00000 0.05420 0.05394 -2.96939 D3 0.54030 -0.00038 0.00000 0.02249 0.02253 0.56282 D4 1.01921 -0.00175 0.00000 -0.02480 -0.02488 0.99432 D5 -0.79999 0.00080 0.00000 0.01694 0.01693 -0.78306 D6 2.76363 -0.00144 0.00000 -0.01477 -0.01448 2.74915 D7 3.01325 -0.00133 0.00000 -0.01773 -0.01799 2.99526 D8 1.19405 0.00121 0.00000 0.02402 0.02383 1.21787 D9 -1.52552 -0.00102 0.00000 -0.00769 -0.00758 -1.53310 D10 0.00041 0.00000 0.00000 -0.00004 -0.00004 0.00037 D11 2.23056 -0.00129 0.00000 -0.03791 -0.03773 2.19283 D12 -2.03494 -0.00177 0.00000 -0.04105 -0.04097 -2.07591 D13 -2.22968 0.00129 0.00000 0.03781 0.03763 -2.19206 D14 0.00047 0.00000 0.00000 -0.00006 -0.00006 0.00041 D15 2.01815 -0.00049 0.00000 -0.00320 -0.00330 2.01485 D16 2.03583 0.00177 0.00000 0.04095 0.04088 2.07671 D17 -2.01720 0.00049 0.00000 0.00308 0.00319 -2.01401 D18 0.00048 0.00000 0.00000 -0.00006 -0.00006 0.00043 D19 -1.20093 -0.00067 0.00000 -0.00524 -0.00635 -1.20728 D20 1.11859 0.00045 0.00000 -0.00424 -0.00406 1.11453 D21 3.12395 -0.00013 0.00000 0.00346 0.00388 3.12783 D22 0.84555 -0.00124 0.00000 -0.00996 -0.01150 0.83405 D23 -3.11812 -0.00012 0.00000 -0.00897 -0.00921 -3.12733 D24 -1.11276 -0.00070 0.00000 -0.00126 -0.00126 -1.11403 D25 2.98004 -0.00164 0.00000 -0.01417 -0.01545 2.96459 D26 -0.98362 -0.00052 0.00000 -0.01318 -0.01316 -0.99678 D27 1.02173 -0.00109 0.00000 -0.00547 -0.00522 1.01651 D28 -0.56919 0.00035 0.00000 -0.02323 -0.02327 -0.59246 D29 2.59114 0.00343 0.00000 0.08931 0.08938 2.68052 D30 1.13014 0.00100 0.00000 0.01053 0.01036 1.14050 D31 -1.99272 0.00408 0.00000 0.12307 0.12301 -1.86971 D32 3.00962 -0.00184 0.00000 -0.05198 -0.05236 2.95726 D33 -0.11324 0.00124 0.00000 0.06056 0.06029 -0.05295 D34 1.20366 0.00068 0.00000 -0.01244 -0.01211 1.19156 D35 -1.01972 0.00175 0.00000 0.02484 0.02492 -0.99480 D36 -3.01375 0.00133 0.00000 0.01775 0.01801 -2.99574 D37 3.02283 -0.00186 0.00000 -0.05418 -0.05392 2.96891 D38 0.79945 -0.00080 0.00000 -0.01690 -0.01689 0.78256 D39 -1.19459 -0.00121 0.00000 -0.02399 -0.02380 -1.21839 D40 -0.54089 0.00038 0.00000 -0.02243 -0.02247 -0.56336 D41 -2.76428 0.00144 0.00000 0.01484 0.01456 -2.74972 D42 1.52487 0.00103 0.00000 0.00776 0.00765 1.53252 D43 -1.11910 -0.00045 0.00000 0.00429 0.00410 -1.11499 D44 1.20036 0.00067 0.00000 0.00534 0.00645 1.20681 D45 -3.12447 0.00013 0.00000 -0.00338 -0.00380 -3.12827 D46 3.11758 0.00012 0.00000 0.00901 0.00925 3.12683 D47 -0.84615 0.00124 0.00000 0.01007 0.01160 -0.83455 D48 1.11221 0.00070 0.00000 0.00134 0.00135 1.11356 D49 0.98306 0.00051 0.00000 0.01323 0.01321 0.99627 D50 -2.98067 0.00164 0.00000 0.01428 0.01556 -2.96511 D51 -1.02231 0.00110 0.00000 0.00556 0.00531 -1.01700 D52 -2.59114 -0.00343 0.00000 -0.08927 -0.08934 -2.68048 D53 0.56923 -0.00035 0.00000 0.02323 0.02327 0.59250 D54 1.99260 -0.00408 0.00000 -0.12299 -0.12293 1.86967 D55 -1.13020 -0.00100 0.00000 -0.01050 -0.01033 -1.14053 D56 0.11313 -0.00124 0.00000 -0.06048 -0.06021 0.05292 D57 -3.00968 0.00184 0.00000 0.05201 0.05240 -2.95728 D58 0.00033 0.00000 0.00000 -0.00003 -0.00003 0.00030 D59 -1.91946 0.00425 0.00000 0.11103 0.11265 -1.80681 D60 1.90172 -0.00011 0.00000 0.03628 0.03645 1.93817 D61 1.92027 -0.00425 0.00000 -0.11122 -0.11284 1.80744 D62 0.00049 0.00000 0.00000 -0.00016 -0.00016 0.00033 D63 -2.46152 -0.00436 0.00000 -0.07491 -0.07636 -2.53788 D64 -1.90109 0.00010 0.00000 -0.03641 -0.03658 -1.93767 D65 2.46231 0.00436 0.00000 0.07464 0.07610 2.53840 D66 0.00029 0.00000 0.00000 -0.00010 -0.00010 0.00019 D67 -1.89030 0.00031 0.00000 -0.01323 -0.01307 -1.90336 D68 2.68392 0.00424 0.00000 0.07610 0.07493 2.75885 D69 0.09419 -0.00047 0.00000 -0.00091 -0.00069 0.09350 D70 1.88981 -0.00031 0.00000 0.01336 0.01320 1.90301 D71 -0.09465 0.00048 0.00000 0.00107 0.00085 -0.09380 D72 -2.68451 -0.00424 0.00000 -0.07590 -0.07474 -2.75925 D73 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D74 3.12302 -0.00304 0.00000 -0.11222 -0.11217 3.01085 D75 -3.12275 0.00304 0.00000 0.11215 0.11210 -3.01065 D76 0.00016 0.00000 0.00000 -0.00006 -0.00006 0.00010 D77 0.14921 -0.00072 0.00000 -0.00134 -0.00101 0.14820 D78 -1.88516 -0.00037 0.00000 -0.00521 -0.00510 -1.89025 D79 2.17882 -0.00041 0.00000 -0.00513 -0.00506 2.17375 D80 -0.14904 0.00072 0.00000 0.00128 0.00095 -0.14809 D81 1.88534 0.00037 0.00000 0.00516 0.00505 1.89038 D82 -2.17860 0.00040 0.00000 0.00504 0.00498 -2.17362 Item Value Threshold Converged? Maximum Force 0.004361 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.183855 0.001800 NO RMS Displacement 0.041468 0.001200 NO Predicted change in Energy=-4.274227D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141077 0.048614 -0.040941 2 6 0 0.926398 -0.545616 0.847283 3 6 0 0.926778 2.184204 0.848182 4 6 0 -0.141049 1.590865 -0.040214 5 1 0 -0.066150 -0.340018 -1.072617 6 1 0 -1.121129 -0.313575 0.340258 7 1 0 -0.066528 1.980477 -1.071545 8 1 0 -1.120931 1.952725 0.341746 9 6 0 2.568986 0.119426 -0.388594 10 1 0 2.248755 -0.587947 -1.128015 11 6 0 2.569005 1.519466 -0.388399 12 1 0 2.248554 2.227056 -1.127517 13 1 0 1.077325 3.257995 0.754876 14 1 0 1.076592 -1.619401 0.753321 15 6 0 1.312790 1.523758 2.001535 16 1 0 1.723593 2.071730 2.843638 17 6 0 1.312535 0.113969 2.001090 18 1 0 1.723053 -0.434687 2.842886 19 8 0 3.698821 1.983897 0.317410 20 8 0 3.698666 -0.345204 0.317310 21 6 0 4.358911 0.819280 0.882948 22 1 0 4.199120 0.819227 1.969316 23 1 0 5.401976 0.819244 0.543553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510481 0.000000 3 C 2.547862 2.729820 0.000000 4 C 1.542252 2.547871 1.510481 0.000000 5 H 1.104990 2.171045 3.323713 2.190839 0.000000 6 H 1.112203 2.122095 3.269680 2.175364 1.763490 7 H 2.190844 3.323995 2.171062 1.104986 2.320495 8 H 2.175363 3.269378 2.122067 1.112207 2.893036 9 C 2.733188 2.160501 2.913721 3.103351 2.760963 10 H 2.701525 2.377440 3.652095 3.411993 2.328803 11 C 3.103011 2.913697 2.160537 2.733262 3.296949 12 H 3.411246 3.651800 2.377460 2.701327 3.456984 13 H 3.523912 3.807726 1.088301 2.212674 4.194396 14 H 2.212656 1.088302 3.807736 3.523941 2.505341 15 C 2.908863 2.400814 1.383985 2.507367 3.850395 16 H 3.986325 3.386954 2.151606 3.467668 4.935257 17 C 2.507418 1.383989 2.400807 2.908788 3.399198 18 H 3.467711 2.151604 3.386959 3.986227 4.305970 19 O 4.314922 3.790188 2.829499 3.876463 4.637645 20 O 3.876476 2.829577 3.789867 4.315043 4.013198 21 C 4.658046 3.694097 3.693747 4.658027 4.974873 22 H 4.844821 3.719202 3.718645 4.844657 5.365606 23 H 5.626806 4.688912 4.688637 5.626839 5.818616 6 7 8 9 10 6 H 0.000000 7 H 2.892757 0.000000 8 H 2.266301 1.763498 0.000000 9 C 3.786246 3.297857 4.184479 0.000000 10 H 3.686086 3.458399 4.468780 1.072226 0.000000 11 C 4.184265 2.761386 3.786350 1.400039 2.256276 12 H 4.468102 2.328849 3.686111 2.256277 2.815003 13 H 4.214406 2.505247 2.589736 3.658304 4.439459 14 H 2.589553 4.194756 4.214094 2.560221 2.444850 15 C 3.472693 3.399254 2.976895 3.043500 3.889655 16 H 4.477615 4.305986 3.790111 3.869560 4.808711 17 C 2.977226 3.850551 3.472204 2.699868 3.340732 18 H 3.790407 4.935422 4.477017 3.386017 4.008480 19 O 5.339552 4.013359 4.819913 2.291554 3.287297 20 O 4.819954 4.638361 5.339437 1.410801 2.061584 21 C 5.622163 4.975231 5.621945 2.304440 3.236822 22 H 5.678214 5.365732 5.677740 2.950728 3.921418 23 H 6.623860 5.819067 6.623732 3.063410 3.836291 11 12 13 14 15 11 C 0.000000 12 H 1.072226 0.000000 13 H 2.560210 2.444999 0.000000 14 H 3.658320 4.439176 4.877397 0.000000 15 C 2.699978 3.340845 2.148762 3.390174 0.000000 16 H 3.386116 4.008713 2.487531 4.290977 1.085436 17 C 3.043648 3.889659 3.390173 2.148759 1.409789 18 H 3.869826 4.808860 4.290997 2.487517 2.170644 19 O 1.410796 2.061604 2.947362 4.477707 2.956543 20 O 2.291539 3.287380 4.477269 2.947704 3.467281 21 C 2.304419 3.236882 4.090543 4.091159 3.320600 22 H 2.950666 3.921360 4.143435 4.144361 2.971246 23 H 3.063425 3.836467 4.969384 4.969904 4.398124 16 17 18 19 20 16 H 0.000000 17 C 2.170642 0.000000 18 H 2.506418 1.085436 0.000000 19 O 3.207969 3.467819 4.016372 0.000000 20 O 4.015572 2.956278 3.207739 2.329101 0.000000 21 C 3.515372 3.320860 3.515898 1.453233 1.453235 22 H 2.908854 2.971662 2.909697 2.082198 2.082181 23 H 4.515486 4.398336 4.515945 2.075643 2.075667 21 22 23 21 C 0.000000 22 H 1.098057 0.000000 23 H 1.096893 1.865386 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 2.075982 0.770782 -0.594660 2 6 0 1.008491 1.364985 0.293563 3 6 0 1.008181 -1.364835 0.294463 4 6 0 2.075993 -0.771469 -0.593934 5 1 0 2.001045 1.159412 -1.626336 6 1 0 3.056025 1.132995 -0.213461 7 1 0 2.001481 -1.161083 -1.625264 8 1 0 3.055883 -1.133305 -0.211974 9 6 0 -0.634079 0.699901 -0.942313 10 1 0 -0.313867 1.407283 -1.681735 11 6 0 -0.634063 -0.700138 -0.942119 12 1 0 -0.313595 -1.407721 -1.681236 13 1 0 0.857661 -2.438630 0.201157 14 1 0 0.858271 2.438766 0.199602 15 6 0 0.622152 -0.704399 1.447815 16 1 0 0.211362 -1.252382 2.289918 17 6 0 0.622372 0.705390 1.447370 18 1 0 0.211840 1.254036 2.289167 19 8 0 -1.763867 -1.164598 -0.236310 20 8 0 -1.763771 1.164503 -0.236410 21 6 0 -2.423987 0.000003 0.329228 22 1 0 -2.264196 0.000059 1.415597 23 1 0 -3.467052 0.000012 -0.010166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9495321 1.0717290 0.9845217 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4707329956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.000022 0.009094 -0.000015 Ang= 1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584329207311E-02 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050605 -0.000577997 0.000635735 2 6 -0.000611324 0.001275527 0.000133450 3 6 -0.000614510 -0.001272132 0.000129727 4 6 -0.000048586 0.000576562 0.000638667 5 1 0.000226150 0.000147678 -0.000164241 6 1 -0.000184134 -0.000001726 -0.000469193 7 1 0.000227643 -0.000148046 -0.000164630 8 1 -0.000184884 0.000002470 -0.000470888 9 6 0.003688162 0.005228728 -0.003063214 10 1 -0.001304703 -0.000902187 0.000977499 11 6 0.003680982 -0.005226377 -0.003065523 12 1 -0.001298623 0.000901515 0.000976748 13 1 0.000017813 0.000143249 -0.000524544 14 1 0.000017494 -0.000143152 -0.000523573 15 6 -0.002950573 0.001970875 0.002030902 16 1 0.002360912 -0.000454353 -0.000330353 17 6 -0.002955896 -0.001972514 0.002028282 18 1 0.002362981 0.000453884 -0.000330513 19 8 -0.000836312 0.000113543 0.000428474 20 8 -0.000829918 -0.000115202 0.000422167 21 6 -0.000730747 0.000000310 0.000752324 22 1 0.000051546 -0.000000050 0.000039767 23 1 -0.000032866 -0.000000604 -0.000087072 ------------------------------------------------------------------- Cartesian Forces: Max 0.005228728 RMS 0.001534450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003601217 RMS 0.000571561 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06339 0.00109 0.00214 0.00485 0.00855 Eigenvalues --- 0.01005 0.01101 0.01236 0.01586 0.01709 Eigenvalues --- 0.01845 0.02346 0.02376 0.02576 0.02682 Eigenvalues --- 0.02886 0.03305 0.03675 0.03805 0.03825 Eigenvalues --- 0.03963 0.04131 0.04561 0.04934 0.06036 Eigenvalues --- 0.06557 0.06840 0.06966 0.07463 0.07555 Eigenvalues --- 0.08205 0.08420 0.09097 0.09327 0.09493 Eigenvalues --- 0.09559 0.10376 0.10853 0.15077 0.22090 Eigenvalues --- 0.24091 0.24340 0.25294 0.25361 0.25454 Eigenvalues --- 0.25481 0.25720 0.26356 0.26508 0.26705 Eigenvalues --- 0.27193 0.27715 0.29679 0.30524 0.33444 Eigenvalues --- 0.33690 0.34371 0.37320 0.39905 0.51330 Eigenvalues --- 0.55717 0.61426 0.98833 Eigenvectors required to have negative eigenvalues: R5 R9 D63 D65 R20 1 -0.59478 -0.59476 0.14193 -0.14181 -0.13830 D29 D52 D53 D28 D68 1 -0.11392 0.11391 0.10641 -0.10641 -0.10153 RFO step: Lambda0=1.967856980D-04 Lambda=-7.21253662D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01770125 RMS(Int)= 0.00025887 Iteration 2 RMS(Cart)= 0.00021961 RMS(Int)= 0.00013404 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85440 -0.00021 0.00000 -0.00004 -0.00007 2.85433 R2 2.91443 -0.00012 0.00000 -0.00020 -0.00027 2.91417 R3 2.08813 0.00012 0.00000 0.00143 0.00143 2.08956 R4 2.10176 0.00000 0.00000 -0.00222 -0.00222 2.09954 R5 4.08276 0.00175 0.00000 -0.05141 -0.05146 4.03129 R6 2.05659 0.00019 0.00000 0.00164 0.00164 2.05824 R7 2.61536 0.00084 0.00000 0.01004 0.01014 2.62550 R8 2.85440 -0.00021 0.00000 -0.00001 -0.00004 2.85436 R9 4.08282 0.00175 0.00000 -0.05186 -0.05191 4.03091 R10 2.05659 0.00019 0.00000 0.00165 0.00165 2.05824 R11 2.61535 0.00084 0.00000 0.01005 0.01015 2.62551 R12 2.08812 0.00012 0.00000 0.00143 0.00143 2.08955 R13 2.10177 0.00000 0.00000 -0.00223 -0.00223 2.09954 R14 2.02621 0.00031 0.00000 0.00174 0.00174 2.02795 R15 2.64569 -0.00360 0.00000 0.00188 0.00178 2.64747 R16 2.66603 -0.00042 0.00000 0.00179 0.00181 2.66784 R17 2.02621 0.00031 0.00000 0.00175 0.00175 2.02796 R18 2.66602 -0.00042 0.00000 0.00183 0.00184 2.66786 R19 2.05118 0.00041 0.00000 0.00027 0.00027 2.05144 R20 2.66412 0.00065 0.00000 -0.00670 -0.00647 2.65764 R21 2.05118 0.00041 0.00000 0.00027 0.00027 2.05144 R22 2.74621 -0.00028 0.00000 -0.00171 -0.00176 2.74445 R23 2.74622 -0.00028 0.00000 -0.00170 -0.00175 2.74447 R24 2.07503 0.00003 0.00000 -0.00035 -0.00035 2.07467 R25 2.07283 0.00000 0.00000 0.00073 0.00073 2.07356 A1 1.97481 -0.00017 0.00000 -0.00613 -0.00623 1.96859 A2 1.94200 -0.00006 0.00000 -0.00467 -0.00471 1.93730 A3 1.86825 0.00039 0.00000 0.01138 0.01141 1.87965 A4 1.93066 -0.00020 0.00000 -0.00425 -0.00427 1.92639 A5 1.90234 0.00014 0.00000 0.00498 0.00498 1.90732 A6 1.83923 -0.00008 0.00000 -0.00001 0.00001 1.83924 A7 1.65071 -0.00017 0.00000 0.01080 0.01087 1.66157 A8 2.02074 -0.00031 0.00000 -0.00372 -0.00371 2.01704 A9 2.09431 0.00064 0.00000 -0.00244 -0.00267 2.09164 A10 1.72076 -0.00029 0.00000 -0.01472 -0.01481 1.70595 A11 1.68914 0.00026 0.00000 0.01833 0.01839 1.70753 A12 2.09867 -0.00025 0.00000 0.00027 0.00033 2.09900 A13 1.65074 -0.00017 0.00000 0.01087 0.01095 1.66169 A14 2.02077 -0.00031 0.00000 -0.00374 -0.00372 2.01705 A15 2.09424 0.00064 0.00000 -0.00244 -0.00266 2.09158 A16 1.72071 -0.00029 0.00000 -0.01471 -0.01480 1.70591 A17 1.68922 0.00026 0.00000 0.01830 0.01836 1.70757 A18 2.09868 -0.00025 0.00000 0.00027 0.00032 2.09900 A19 1.97480 -0.00017 0.00000 -0.00615 -0.00624 1.96856 A20 1.93067 -0.00020 0.00000 -0.00426 -0.00428 1.92639 A21 1.90234 0.00014 0.00000 0.00499 0.00499 1.90732 A22 1.94203 -0.00006 0.00000 -0.00469 -0.00473 1.93730 A23 1.86821 0.00039 0.00000 0.01141 0.01143 1.87964 A24 1.83924 -0.00008 0.00000 0.00001 0.00002 1.83926 A25 1.53513 -0.00044 0.00000 -0.00013 -0.00012 1.53501 A26 1.88362 0.00017 0.00000 -0.00043 -0.00050 1.88312 A27 1.79383 -0.00111 0.00000 -0.01573 -0.01577 1.77806 A28 2.29138 0.00023 0.00000 0.01127 0.01126 2.30264 A29 1.94650 -0.00011 0.00000 -0.00213 -0.00222 1.94428 A30 1.90631 0.00054 0.00000 -0.00134 -0.00135 1.90496 A31 1.88361 0.00017 0.00000 -0.00023 -0.00029 1.88332 A32 1.53512 -0.00044 0.00000 -0.00028 -0.00028 1.53484 A33 1.79373 -0.00111 0.00000 -0.01559 -0.01563 1.77810 A34 2.29138 0.00023 0.00000 0.01126 0.01125 2.30263 A35 1.90634 0.00054 0.00000 -0.00138 -0.00139 1.90494 A36 1.94654 -0.00011 0.00000 -0.00217 -0.00226 1.94427 A37 2.10736 0.00077 0.00000 -0.00054 -0.00129 2.10607 A38 2.06791 -0.00057 0.00000 -0.00769 -0.00785 2.06007 A39 2.10036 -0.00034 0.00000 0.00122 0.00049 2.10084 A40 2.06792 -0.00057 0.00000 -0.00768 -0.00784 2.06008 A41 2.10735 0.00077 0.00000 -0.00054 -0.00128 2.10606 A42 2.10036 -0.00035 0.00000 0.00122 0.00048 2.10084 A43 1.86987 -0.00032 0.00000 0.00182 0.00186 1.87172 A44 1.86988 -0.00032 0.00000 0.00181 0.00184 1.87173 A45 1.85910 -0.00044 0.00000 -0.00063 -0.00068 1.85842 A46 1.89542 0.00012 0.00000 0.00210 0.00212 1.89754 A47 1.88762 0.00007 0.00000 -0.00114 -0.00114 1.88648 A48 1.89540 0.00012 0.00000 0.00210 0.00212 1.89752 A49 1.88765 0.00006 0.00000 -0.00116 -0.00116 1.88649 A50 2.03141 0.00001 0.00000 -0.00127 -0.00127 2.03014 D1 -1.19200 0.00007 0.00000 0.00347 0.00336 -1.18864 D2 -2.96939 0.00054 0.00000 0.01521 0.01518 -2.95420 D3 0.56282 0.00038 0.00000 0.03095 0.03092 0.59375 D4 0.99432 -0.00038 0.00000 -0.01073 -0.01079 0.98353 D5 -0.78306 0.00010 0.00000 0.00101 0.00104 -0.78203 D6 2.74915 -0.00006 0.00000 0.01675 0.01678 2.76593 D7 2.99526 -0.00028 0.00000 -0.00667 -0.00673 2.98853 D8 1.21787 0.00020 0.00000 0.00507 0.00509 1.22296 D9 -1.53310 0.00004 0.00000 0.02081 0.02083 -1.51227 D10 0.00037 0.00000 0.00000 -0.00012 -0.00012 0.00024 D11 2.19283 -0.00036 0.00000 -0.01449 -0.01445 2.17838 D12 -2.07591 -0.00048 0.00000 -0.01397 -0.01394 -2.08986 D13 -2.19206 0.00036 0.00000 0.01420 0.01416 -2.17790 D14 0.00041 0.00000 0.00000 -0.00017 -0.00017 0.00024 D15 2.01485 -0.00012 0.00000 0.00035 0.00034 2.01519 D16 2.07671 0.00048 0.00000 0.01370 0.01367 2.09038 D17 -2.01401 0.00012 0.00000 -0.00067 -0.00066 -2.01467 D18 0.00043 0.00000 0.00000 -0.00015 -0.00015 0.00027 D19 -1.20728 0.00010 0.00000 -0.00943 -0.00934 -1.21662 D20 1.11453 0.00021 0.00000 0.00259 0.00266 1.11719 D21 3.12783 0.00037 0.00000 -0.00641 -0.00629 3.12154 D22 0.83405 -0.00030 0.00000 -0.01343 -0.01341 0.82064 D23 -3.12733 -0.00019 0.00000 -0.00141 -0.00141 -3.12873 D24 -1.11403 -0.00003 0.00000 -0.01041 -0.01036 -1.12439 D25 2.96459 -0.00056 0.00000 -0.01198 -0.01205 2.95254 D26 -0.99678 -0.00045 0.00000 0.00005 -0.00005 -0.99683 D27 1.01651 -0.00029 0.00000 -0.00895 -0.00900 1.00751 D28 -0.59246 -0.00025 0.00000 -0.03184 -0.03177 -0.62423 D29 2.68052 0.00101 0.00000 0.02866 0.02859 2.70911 D30 1.14050 -0.00016 0.00000 -0.00861 -0.00844 1.13206 D31 -1.86971 0.00110 0.00000 0.05189 0.05192 -1.81778 D32 2.95726 -0.00041 0.00000 -0.01447 -0.01434 2.94292 D33 -0.05295 0.00085 0.00000 0.04603 0.04602 -0.00693 D34 1.19156 -0.00007 0.00000 -0.00331 -0.00320 1.18836 D35 -0.99480 0.00038 0.00000 0.01093 0.01099 -0.98381 D36 -2.99574 0.00028 0.00000 0.00685 0.00692 -2.98883 D37 2.96891 -0.00054 0.00000 -0.01501 -0.01498 2.95393 D38 0.78256 -0.00010 0.00000 -0.00077 -0.00080 0.78176 D39 -1.21839 -0.00020 0.00000 -0.00485 -0.00487 -1.22325 D40 -0.56336 -0.00038 0.00000 -0.03080 -0.03077 -0.59414 D41 -2.74972 0.00006 0.00000 -0.01656 -0.01659 -2.76631 D42 1.53252 -0.00004 0.00000 -0.02064 -0.02066 1.51186 D43 -1.11499 -0.00021 0.00000 -0.00218 -0.00225 -1.11724 D44 1.20681 -0.00010 0.00000 0.00982 0.00973 1.21654 D45 -3.12827 -0.00037 0.00000 0.00673 0.00661 -3.12166 D46 3.12683 0.00019 0.00000 0.00183 0.00182 3.12865 D47 -0.83455 0.00030 0.00000 0.01383 0.01381 -0.82074 D48 1.11356 0.00003 0.00000 0.01073 0.01068 1.12424 D49 0.99627 0.00045 0.00000 0.00038 0.00048 0.99675 D50 -2.96511 0.00056 0.00000 0.01238 0.01246 -2.95265 D51 -1.01700 0.00029 0.00000 0.00929 0.00934 -1.00767 D52 -2.68048 -0.00101 0.00000 -0.02858 -0.02851 -2.70899 D53 0.59250 0.00025 0.00000 0.03192 0.03185 0.62435 D54 1.86967 -0.00110 0.00000 -0.05188 -0.05191 1.81776 D55 -1.14053 0.00016 0.00000 0.00862 0.00844 -1.13209 D56 0.05292 -0.00084 0.00000 -0.04601 -0.04600 0.00693 D57 -2.95728 0.00041 0.00000 0.01449 0.01436 -2.94292 D58 0.00030 0.00000 0.00000 -0.00025 -0.00025 0.00005 D59 -1.80681 0.00034 0.00000 -0.00575 -0.00574 -1.81255 D60 1.93817 -0.00094 0.00000 -0.01916 -0.01920 1.91897 D61 1.80744 -0.00034 0.00000 0.00528 0.00527 1.81270 D62 0.00033 0.00000 0.00000 -0.00022 -0.00022 0.00010 D63 -2.53788 -0.00129 0.00000 -0.01363 -0.01368 -2.55156 D64 -1.93767 0.00094 0.00000 0.01890 0.01894 -1.91874 D65 2.53840 0.00128 0.00000 0.01340 0.01345 2.55185 D66 0.00019 0.00000 0.00000 -0.00001 -0.00001 0.00018 D67 -1.90336 0.00015 0.00000 0.00771 0.00770 -1.89566 D68 2.75885 0.00112 0.00000 0.01476 0.01472 2.77357 D69 0.09350 0.00003 0.00000 -0.00097 -0.00096 0.09254 D70 1.90301 -0.00015 0.00000 -0.00741 -0.00740 1.89561 D71 -0.09380 -0.00003 0.00000 0.00098 0.00097 -0.09283 D72 -2.75925 -0.00111 0.00000 -0.01459 -0.01456 -2.77380 D73 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D74 3.01085 -0.00117 0.00000 -0.06048 -0.06040 2.95045 D75 -3.01065 0.00116 0.00000 0.06029 0.06021 -2.95044 D76 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D77 0.14820 -0.00003 0.00000 -0.00155 -0.00153 0.14667 D78 -1.89025 0.00000 0.00000 -0.00473 -0.00472 -1.89497 D79 2.17375 -0.00014 0.00000 -0.00378 -0.00378 2.16997 D80 -0.14809 0.00003 0.00000 0.00154 0.00153 -0.14656 D81 1.89038 0.00000 0.00000 0.00472 0.00471 1.89510 D82 -2.17362 0.00014 0.00000 0.00376 0.00376 -2.16986 Item Value Threshold Converged? Maximum Force 0.003601 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.081010 0.001800 NO RMS Displacement 0.017734 0.001200 NO Predicted change in Energy=-2.749120D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142352 0.048626 -0.037563 2 6 0 0.941690 -0.536851 0.836231 3 6 0 0.941998 2.175471 0.837003 4 6 0 -0.142310 1.590737 -0.036983 5 1 0 -0.068631 -0.335947 -1.071656 6 1 0 -1.118990 -0.318358 0.344389 7 1 0 -0.068814 1.976087 -1.070798 8 1 0 -1.118820 1.957492 0.345511 9 6 0 2.556681 0.119053 -0.393576 10 1 0 2.239152 -0.597832 -1.126303 11 6 0 2.556675 1.520036 -0.393121 12 1 0 2.239058 2.237394 -1.125359 13 1 0 1.103349 3.247495 0.731997 14 1 0 1.102798 -1.608854 0.730626 15 6 0 1.316112 1.522119 2.004687 16 1 0 1.766215 2.070671 2.826256 17 6 0 1.315949 0.115755 2.004283 18 1 0 1.765921 -0.433370 2.825541 19 8 0 3.678265 1.982816 0.328663 20 8 0 3.678126 -0.344208 0.328098 21 6 0 4.331604 0.819131 0.901522 22 1 0 4.163183 0.818862 1.986395 23 1 0 5.378132 0.819157 0.571668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510446 0.000000 3 C 2.542469 2.712323 0.000000 4 C 1.542110 2.542477 1.510460 0.000000 5 H 1.105748 2.168211 3.312336 2.188170 0.000000 6 H 1.111030 2.129801 3.272541 2.178070 1.763164 7 H 2.188170 3.312512 2.168225 1.105745 2.312035 8 H 2.178074 3.272347 2.129801 1.111028 2.893289 9 C 2.723323 2.133268 2.889702 3.094764 2.749379 10 H 2.697188 2.353437 3.637085 3.412889 2.323237 11 C 3.094546 2.889683 2.133068 2.723298 3.285927 12 H 3.412494 3.636954 2.353096 2.696969 3.456935 13 H 3.518061 3.789232 1.089172 2.210847 4.179445 14 H 2.210826 1.089172 3.789233 3.518081 2.498151 15 C 2.910169 2.396840 1.389358 2.510003 3.851468 16 H 3.991585 3.382191 2.155793 3.474325 4.934793 17 C 2.510037 1.389357 2.396834 2.910130 3.403307 18 H 3.474362 2.155788 3.382186 3.991540 4.308505 19 O 4.297945 3.754357 2.789746 3.858007 4.623504 20 O 3.857989 2.789874 3.754219 4.298026 3.999696 21 C 4.635930 3.651640 3.651472 4.635954 4.958801 22 H 4.819471 3.679518 3.679337 4.819452 5.347290 23 H 5.607194 4.646588 4.646426 5.607234 5.805343 6 7 8 9 10 6 H 0.000000 7 H 2.893113 0.000000 8 H 2.275850 1.763176 0.000000 9 C 3.774451 3.286401 4.175574 0.000000 10 H 3.676705 3.457579 4.468993 1.073144 0.000000 11 C 4.175419 2.749622 3.774415 1.400983 2.263569 12 H 4.468614 2.323259 3.676567 2.263572 2.835226 13 H 4.219519 2.498102 2.598368 3.628531 4.419261 14 H 2.598250 4.179666 4.219327 2.522552 2.400344 15 C 3.474719 3.403339 2.978474 3.042905 3.892210 16 H 4.493499 4.308515 3.806617 3.847202 4.792421 17 C 2.978697 3.851562 3.474424 2.699844 3.340970 18 H 3.806844 4.934896 4.493162 3.360534 3.983474 19 O 5.320649 3.999892 4.797182 2.291984 3.293588 20 O 4.797214 4.623877 5.320603 1.411758 2.061614 21 C 5.595825 4.959060 5.595725 2.306022 3.240095 22 H 5.647195 5.347467 5.646993 2.955477 3.924004 23 H 6.599864 5.805636 6.599799 3.063075 3.839813 11 12 13 14 15 11 C 0.000000 12 H 1.073152 0.000000 13 H 2.522332 2.399982 0.000000 14 H 3.628569 4.419207 4.856349 0.000000 15 C 2.699719 3.340753 2.154513 3.386993 0.000000 16 H 3.360418 3.983294 2.492032 4.286103 1.085577 17 C 3.042852 3.892061 3.386990 2.154509 1.406364 18 H 3.847190 4.792332 4.286104 2.492020 2.167964 19 O 1.411772 2.061627 2.896944 4.437871 2.932758 20 O 2.291989 3.293648 4.437673 2.897184 3.445757 21 C 2.306023 3.240133 4.043182 4.043452 3.286999 22 H 2.955437 3.923965 4.102969 4.103256 2.932698 23 H 3.063114 3.839932 4.918974 4.919247 4.364368 16 17 18 19 20 16 H 0.000000 17 C 2.167965 0.000000 18 H 2.504041 1.085577 0.000000 19 O 3.146685 3.445890 3.966033 0.000000 20 O 3.965834 2.932754 3.146697 2.327024 0.000000 21 C 3.442699 3.287096 3.442868 1.452302 1.452311 22 H 2.831580 2.932818 2.831804 2.082789 2.082778 23 H 4.437950 4.364458 4.438112 2.074295 2.074311 21 22 23 21 C 0.000000 22 H 1.097869 0.000000 23 H 1.097280 1.864821 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 2.077835 0.771002 -0.574572 2 6 0 0.986074 1.356173 0.289765 3 6 0 0.985921 -1.356150 0.289777 4 6 0 2.077880 -0.771109 -0.574422 5 1 0 2.013239 1.155860 -1.609169 6 1 0 3.051036 1.137935 -0.183897 7 1 0 2.013553 -1.156174 -1.608955 8 1 0 3.050992 -1.137915 -0.183411 9 6 0 -0.617940 0.700520 -0.954458 10 1 0 -0.293987 1.417628 -1.684148 11 6 0 -0.617854 -0.700464 -0.954394 12 1 0 -0.293731 -1.417598 -1.683995 13 1 0 0.825570 -2.428154 0.183050 14 1 0 0.825842 2.428195 0.183039 15 6 0 0.601457 -0.703146 1.454290 16 1 0 0.144140 -1.251953 2.271693 17 6 0 0.601540 0.703218 1.454280 18 1 0 0.144290 1.252087 2.271680 19 8 0 -1.745755 -1.163510 -0.242686 20 8 0 -1.745751 1.163514 -0.242600 21 6 0 -2.404204 -0.000023 0.324698 22 1 0 -2.245382 -0.000048 1.411019 23 1 0 -3.447774 -0.000017 -0.014397 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9540368 1.0840212 0.9966275 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3172165957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000131 0.003956 -0.000016 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.616739060200E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244625 -0.000431972 0.000031574 2 6 0.001296166 0.000500522 -0.002723774 3 6 0.001288368 -0.000501113 -0.002725916 4 6 -0.000236342 0.000432098 0.000034093 5 1 -0.000161260 -0.000050101 -0.000047225 6 1 -0.000071403 0.000044026 0.000018769 7 1 -0.000161562 0.000050076 -0.000047543 8 1 -0.000071716 -0.000043554 0.000018007 9 6 -0.001391296 -0.001244666 0.001698205 10 1 0.000239645 0.000284600 -0.000648748 11 6 -0.001384573 0.001250317 0.001685583 12 1 0.000250227 -0.000287234 -0.000657493 13 1 -0.000382981 0.000087628 0.000453442 14 1 -0.000380145 -0.000085502 0.000451410 15 6 0.000371790 -0.000990424 0.000983455 16 1 0.000075581 -0.000147062 0.000414691 17 6 0.000368534 0.000985289 0.000976732 18 1 0.000075017 0.000146761 0.000414921 19 8 0.000271304 0.000398603 -0.000256999 20 8 0.000276934 -0.000397481 -0.000261745 21 6 0.000003898 -0.000000912 0.000168663 22 1 -0.000030124 -0.000000109 0.000025386 23 1 -0.000001435 0.000000210 -0.000005488 ------------------------------------------------------------------- Cartesian Forces: Max 0.002725916 RMS 0.000751604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001384641 RMS 0.000279890 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07238 0.00109 0.00214 0.00485 0.00862 Eigenvalues --- 0.01005 0.01053 0.01235 0.01655 0.01710 Eigenvalues --- 0.01851 0.02368 0.02574 0.02576 0.02680 Eigenvalues --- 0.02986 0.03307 0.03742 0.03802 0.03824 Eigenvalues --- 0.03960 0.04154 0.04557 0.04990 0.06036 Eigenvalues --- 0.06558 0.06839 0.06961 0.07455 0.07543 Eigenvalues --- 0.08204 0.08419 0.08955 0.09097 0.09297 Eigenvalues --- 0.09540 0.10368 0.10847 0.15069 0.22070 Eigenvalues --- 0.24091 0.24337 0.25294 0.25360 0.25453 Eigenvalues --- 0.25481 0.25719 0.26356 0.26488 0.26705 Eigenvalues --- 0.27194 0.27715 0.29678 0.30517 0.33438 Eigenvalues --- 0.33681 0.34362 0.37311 0.39903 0.51328 Eigenvalues --- 0.55704 0.61349 0.98825 Eigenvectors required to have negative eigenvalues: R5 R9 R20 D65 D63 1 0.60200 0.60198 0.14146 0.13064 -0.13044 D53 D28 D3 D40 R11 1 -0.11852 0.11848 -0.11004 0.10991 -0.10539 RFO step: Lambda0=7.856384425D-05 Lambda=-6.48777269D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00720305 RMS(Int)= 0.00002811 Iteration 2 RMS(Cart)= 0.00003746 RMS(Int)= 0.00001225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85433 0.00025 0.00000 -0.00139 -0.00140 2.85293 R2 2.91417 0.00020 0.00000 0.00011 0.00008 2.91425 R3 2.08956 0.00005 0.00000 0.00011 0.00011 2.08967 R4 2.09954 0.00005 0.00000 0.00056 0.00056 2.10010 R5 4.03129 -0.00129 0.00000 0.01757 0.01757 4.04887 R6 2.05824 -0.00002 0.00000 0.00074 0.00074 2.05898 R7 2.62550 0.00138 0.00000 -0.00124 -0.00123 2.62427 R8 2.85436 0.00024 0.00000 -0.00159 -0.00160 2.85276 R9 4.03091 -0.00128 0.00000 0.02202 0.02202 4.05293 R10 2.05824 -0.00001 0.00000 0.00074 0.00074 2.05898 R11 2.62551 0.00138 0.00000 -0.00133 -0.00132 2.62418 R12 2.08955 0.00005 0.00000 0.00011 0.00011 2.08966 R13 2.09954 0.00005 0.00000 0.00057 0.00057 2.10011 R14 2.02795 0.00018 0.00000 0.00073 0.00073 2.02867 R15 2.64747 0.00063 0.00000 -0.00015 -0.00013 2.64734 R16 2.66784 0.00013 0.00000 -0.00108 -0.00107 2.66676 R17 2.02796 0.00018 0.00000 0.00061 0.00061 2.02857 R18 2.66786 0.00013 0.00000 -0.00138 -0.00138 2.66648 R19 2.05144 0.00027 0.00000 0.00060 0.00060 2.05204 R20 2.65764 -0.00095 0.00000 0.00290 0.00292 2.66056 R21 2.05144 0.00027 0.00000 0.00058 0.00058 2.05203 R22 2.74445 0.00033 0.00000 0.00158 0.00157 2.74603 R23 2.74447 0.00033 0.00000 0.00147 0.00147 2.74594 R24 2.07467 0.00003 0.00000 -0.00007 -0.00007 2.07460 R25 2.07356 0.00000 0.00000 -0.00020 -0.00020 2.07336 A1 1.96859 -0.00009 0.00000 0.00033 0.00032 1.96890 A2 1.93730 0.00010 0.00000 0.00188 0.00189 1.93918 A3 1.87965 0.00003 0.00000 -0.00057 -0.00056 1.87909 A4 1.92639 0.00000 0.00000 0.00043 0.00043 1.92681 A5 1.90732 0.00001 0.00000 -0.00096 -0.00096 1.90636 A6 1.83924 -0.00005 0.00000 -0.00130 -0.00130 1.83794 A7 1.66157 0.00034 0.00000 0.00470 0.00472 1.66630 A8 2.01704 -0.00009 0.00000 -0.00166 -0.00172 2.01532 A9 2.09164 0.00011 0.00000 0.00418 0.00419 2.09583 A10 1.70595 0.00018 0.00000 0.00978 0.00978 1.71572 A11 1.70753 -0.00021 0.00000 -0.00905 -0.00908 1.69846 A12 2.09900 -0.00014 0.00000 -0.00450 -0.00446 2.09454 A13 1.66169 0.00034 0.00000 0.00384 0.00386 1.66555 A14 2.01705 -0.00009 0.00000 -0.00170 -0.00175 2.01530 A15 2.09158 0.00011 0.00000 0.00457 0.00457 2.09615 A16 1.70591 0.00018 0.00000 0.00996 0.00996 1.71587 A17 1.70757 -0.00021 0.00000 -0.00922 -0.00924 1.69834 A18 2.09900 -0.00014 0.00000 -0.00451 -0.00447 2.09453 A19 1.96856 -0.00009 0.00000 0.00014 0.00013 1.96869 A20 1.92639 0.00000 0.00000 0.00053 0.00053 1.92692 A21 1.90732 0.00001 0.00000 -0.00096 -0.00095 1.90637 A22 1.93730 0.00010 0.00000 0.00193 0.00193 1.93923 A23 1.87964 0.00003 0.00000 -0.00051 -0.00051 1.87913 A24 1.83926 -0.00005 0.00000 -0.00131 -0.00131 1.83795 A25 1.53501 0.00026 0.00000 0.00085 0.00085 1.53586 A26 1.88312 0.00002 0.00000 -0.00055 -0.00055 1.88257 A27 1.77806 0.00005 0.00000 -0.00099 -0.00099 1.77707 A28 2.30264 -0.00033 0.00000 -0.00369 -0.00368 2.29896 A29 1.94428 0.00011 0.00000 0.00337 0.00337 1.94765 A30 1.90496 0.00004 0.00000 0.00077 0.00076 1.90573 A31 1.88332 0.00001 0.00000 -0.00254 -0.00254 1.88078 A32 1.53484 0.00027 0.00000 0.00254 0.00254 1.53738 A33 1.77810 0.00005 0.00000 -0.00155 -0.00155 1.77655 A34 2.30263 -0.00033 0.00000 -0.00375 -0.00373 2.29890 A35 1.90494 0.00004 0.00000 0.00108 0.00107 1.90602 A36 1.94427 0.00011 0.00000 0.00357 0.00357 1.94784 A37 2.10607 0.00040 0.00000 0.00372 0.00373 2.10980 A38 2.06007 -0.00009 0.00000 -0.00026 -0.00028 2.05978 A39 2.10084 -0.00029 0.00000 -0.00350 -0.00348 2.09736 A40 2.06008 -0.00009 0.00000 -0.00039 -0.00042 2.05966 A41 2.10606 0.00040 0.00000 0.00376 0.00377 2.10984 A42 2.10084 -0.00029 0.00000 -0.00342 -0.00340 2.09744 A43 1.87172 -0.00017 0.00000 -0.00148 -0.00147 1.87025 A44 1.87173 -0.00017 0.00000 -0.00144 -0.00143 1.87030 A45 1.85842 0.00024 0.00000 0.00076 0.00076 1.85918 A46 1.89754 0.00001 0.00000 -0.00030 -0.00030 1.89725 A47 1.88648 -0.00012 0.00000 -0.00042 -0.00042 1.88606 A48 1.89752 0.00000 0.00000 -0.00019 -0.00019 1.89732 A49 1.88649 -0.00012 0.00000 -0.00041 -0.00041 1.88608 A50 2.03014 0.00002 0.00000 0.00060 0.00060 2.03074 D1 -1.18864 0.00016 0.00000 0.00072 0.00072 -1.18792 D2 -2.95420 -0.00020 0.00000 -0.01234 -0.01233 -2.96654 D3 0.59375 0.00014 0.00000 -0.00615 -0.00615 0.58760 D4 0.98353 0.00017 0.00000 0.00298 0.00298 0.98652 D5 -0.78203 -0.00019 0.00000 -0.01008 -0.01007 -0.79210 D6 2.76593 0.00015 0.00000 -0.00388 -0.00389 2.76204 D7 2.98853 0.00018 0.00000 0.00210 0.00210 2.99063 D8 1.22296 -0.00017 0.00000 -0.01096 -0.01095 1.21201 D9 -1.51227 0.00017 0.00000 -0.00477 -0.00477 -1.51704 D10 0.00024 0.00000 0.00000 -0.00072 -0.00072 -0.00048 D11 2.17838 0.00007 0.00000 0.00233 0.00232 2.18070 D12 -2.08986 0.00001 0.00000 0.00049 0.00049 -2.08937 D13 -2.17790 -0.00007 0.00000 -0.00377 -0.00377 -2.18166 D14 0.00024 0.00000 0.00000 -0.00072 -0.00072 -0.00048 D15 2.01519 -0.00006 0.00000 -0.00256 -0.00256 2.01263 D16 2.09038 -0.00001 0.00000 -0.00189 -0.00188 2.08849 D17 -2.01467 0.00006 0.00000 0.00116 0.00116 -2.01351 D18 0.00027 0.00000 0.00000 -0.00067 -0.00067 -0.00040 D19 -1.21662 0.00020 0.00000 0.00149 0.00148 -1.21514 D20 1.11719 -0.00005 0.00000 -0.00230 -0.00229 1.11490 D21 3.12154 0.00003 0.00000 -0.00210 -0.00210 3.11944 D22 0.82064 0.00020 0.00000 0.00238 0.00241 0.82304 D23 -3.12873 -0.00004 0.00000 -0.00141 -0.00137 -3.13010 D24 -1.12439 0.00003 0.00000 -0.00120 -0.00117 -1.12556 D25 2.95254 0.00005 0.00000 -0.00211 -0.00210 2.95044 D26 -0.99683 -0.00020 0.00000 -0.00589 -0.00587 -1.00271 D27 1.00751 -0.00012 0.00000 -0.00569 -0.00568 1.00183 D28 -0.62423 -0.00014 0.00000 0.00711 0.00711 -0.61711 D29 2.70911 -0.00022 0.00000 0.00778 0.00779 2.71690 D30 1.13206 0.00016 0.00000 0.00817 0.00816 1.14022 D31 -1.81778 0.00008 0.00000 0.00884 0.00883 -1.80895 D32 2.94292 0.00020 0.00000 0.01280 0.01281 2.95573 D33 -0.00693 0.00012 0.00000 0.01348 0.01349 0.00656 D34 1.18836 -0.00016 0.00000 -0.00014 -0.00015 1.18821 D35 -0.98381 -0.00017 0.00000 -0.00244 -0.00244 -0.98625 D36 -2.98883 -0.00018 0.00000 -0.00160 -0.00160 -2.99043 D37 2.95393 0.00020 0.00000 0.01268 0.01267 2.96661 D38 0.78176 0.00019 0.00000 0.01039 0.01038 0.79214 D39 -1.22325 0.00018 0.00000 0.01122 0.01122 -1.21204 D40 -0.59414 -0.00014 0.00000 0.00735 0.00735 -0.58678 D41 -2.76631 -0.00015 0.00000 0.00506 0.00506 -2.76125 D42 1.51186 -0.00017 0.00000 0.00589 0.00590 1.51776 D43 -1.11724 0.00004 0.00000 0.00086 0.00085 -1.11639 D44 1.21654 -0.00020 0.00000 -0.00280 -0.00280 1.21375 D45 -3.12166 -0.00003 0.00000 0.00132 0.00132 -3.12034 D46 3.12865 0.00004 0.00000 0.00014 0.00010 3.12876 D47 -0.82074 -0.00020 0.00000 -0.00352 -0.00355 -0.82429 D48 1.12424 -0.00003 0.00000 0.00060 0.00057 1.12481 D49 0.99675 0.00019 0.00000 0.00463 0.00462 1.00136 D50 -2.95265 -0.00005 0.00000 0.00097 0.00096 -2.95169 D51 -1.00767 0.00012 0.00000 0.00509 0.00508 -1.00259 D52 -2.70899 0.00022 0.00000 -0.00828 -0.00828 -2.71727 D53 0.62435 0.00014 0.00000 -0.00768 -0.00769 0.61666 D54 1.81776 -0.00008 0.00000 -0.00832 -0.00830 1.80945 D55 -1.13209 -0.00016 0.00000 -0.00773 -0.00771 -1.13980 D56 0.00693 -0.00012 0.00000 -0.01307 -0.01308 -0.00615 D57 -2.94292 -0.00020 0.00000 -0.01247 -0.01248 -2.95540 D58 0.00005 0.00000 0.00000 0.00068 0.00068 0.00073 D59 -1.81255 -0.00022 0.00000 0.00161 0.00160 -1.81095 D60 1.91897 0.00008 0.00000 -0.00184 -0.00185 1.91712 D61 1.81270 0.00022 0.00000 -0.00068 -0.00068 1.81203 D62 0.00010 0.00000 0.00000 0.00025 0.00024 0.00035 D63 -2.55156 0.00030 0.00000 -0.00320 -0.00320 -2.55476 D64 -1.91874 -0.00009 0.00000 0.00173 0.00174 -1.91700 D65 2.55185 -0.00030 0.00000 0.00266 0.00266 2.55450 D66 0.00018 0.00000 0.00000 -0.00079 -0.00079 -0.00061 D67 -1.89566 0.00003 0.00000 0.00250 0.00250 -1.89316 D68 2.77357 -0.00030 0.00000 0.00119 0.00120 2.77478 D69 0.09254 0.00009 0.00000 0.00171 0.00170 0.09424 D70 1.89561 -0.00003 0.00000 -0.00362 -0.00363 1.89198 D71 -0.09283 -0.00008 0.00000 -0.00045 -0.00045 -0.09327 D72 -2.77380 0.00031 0.00000 -0.00064 -0.00065 -2.77446 D73 0.00000 0.00000 0.00000 0.00021 0.00021 0.00021 D74 2.95045 0.00015 0.00000 0.00036 0.00036 2.95081 D75 -2.95044 -0.00015 0.00000 -0.00002 -0.00002 -2.95046 D76 0.00000 0.00000 0.00000 0.00013 0.00012 0.00013 D77 0.14667 0.00016 0.00000 0.00150 0.00150 0.14817 D78 -1.89497 0.00002 0.00000 0.00147 0.00147 -1.89350 D79 2.16997 0.00008 0.00000 0.00121 0.00121 2.17118 D80 -0.14656 -0.00016 0.00000 -0.00198 -0.00197 -0.14853 D81 1.89510 -0.00002 0.00000 -0.00201 -0.00201 1.89308 D82 -2.16986 -0.00008 0.00000 -0.00168 -0.00167 -2.17153 Item Value Threshold Converged? Maximum Force 0.001385 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.028430 0.001800 NO RMS Displacement 0.007216 0.001200 NO Predicted change in Energy= 6.800223D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147264 0.048811 -0.037339 2 6 0 0.937387 -0.536838 0.834298 3 6 0 0.937028 2.175533 0.835985 4 6 0 -0.147249 1.590964 -0.036687 5 1 0 -0.078204 -0.336175 -1.071663 6 1 0 -1.123476 -0.317304 0.347389 7 1 0 -0.077683 1.976931 -1.070607 8 1 0 -1.123610 1.956784 0.347961 9 6 0 2.564419 0.118942 -0.395870 10 1 0 2.247003 -0.595732 -1.131365 11 6 0 2.565097 1.519854 -0.396616 12 1 0 2.248116 2.233967 -1.132763 13 1 0 1.088484 3.250104 0.738486 14 1 0 1.088659 -1.611332 0.735645 15 6 0 1.322252 1.522619 1.999461 16 1 0 1.780959 2.067928 2.818846 17 6 0 1.322329 0.114712 1.998689 18 1 0 1.780966 -0.431512 2.817493 19 8 0 3.682000 1.983899 0.330179 20 8 0 3.681543 -0.345074 0.330890 21 6 0 4.331248 0.819431 0.908187 22 1 0 4.155217 0.819840 1.991816 23 1 0 5.379773 0.819132 0.585097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509703 0.000000 3 C 2.541914 2.712372 0.000000 4 C 1.542153 2.542163 1.509614 0.000000 5 H 1.105807 2.168957 3.313381 2.188562 0.000000 6 H 1.111326 2.128951 3.270878 2.177618 1.762571 7 H 2.188637 3.313317 2.168911 1.105803 2.313106 8 H 2.177628 3.271449 2.128908 1.111332 2.892380 9 C 2.736181 2.142567 2.897487 3.106284 2.765372 10 H 2.710137 2.362709 3.642308 3.422338 2.340411 11 C 3.106437 2.897339 2.144721 2.737047 3.299632 12 H 3.422383 3.642074 2.366080 2.711569 3.467150 13 H 3.518131 3.791166 1.089563 2.209224 4.183203 14 H 2.209318 1.089565 3.791227 3.518333 2.500791 15 C 2.912068 2.397309 1.388658 2.511972 3.853335 16 H 3.994079 3.381546 2.157669 3.478441 4.936826 17 C 2.511863 1.388706 2.397357 2.912342 3.404681 18 H 3.478339 2.157726 3.381610 3.994341 4.311743 19 O 4.306147 3.760473 2.797755 3.866799 4.635412 20 O 3.866588 2.796531 3.760445 4.306159 4.012846 21 C 4.641653 3.655574 3.655810 4.641657 4.969758 22 H 4.819056 3.678975 3.678395 4.818783 5.351928 23 H 5.615066 4.651403 4.651962 5.615186 5.819717 6 7 8 9 10 6 H 0.000000 7 H 2.892734 0.000000 8 H 2.274088 1.762584 0.000000 9 C 3.787257 3.299711 4.187182 0.000000 10 H 3.691120 3.467918 4.479371 1.073529 0.000000 11 C 4.187394 2.765406 3.788385 1.400912 2.262022 12 H 4.479673 2.340785 3.692954 2.261943 2.829699 13 H 4.215699 2.500746 2.592015 3.642708 4.430458 14 H 2.592064 4.183125 4.216145 2.540087 2.420522 15 C 3.477966 3.404635 2.982984 3.041529 3.891612 16 H 4.498130 4.311691 3.814990 3.840150 4.787112 17 C 2.982515 3.853372 3.478613 2.697540 3.340208 18 H 3.814478 4.936851 4.498789 3.352984 3.979652 19 O 5.328080 4.012165 4.805719 2.292204 3.293906 20 O 4.805128 4.635481 5.328070 1.411191 2.063715 21 C 5.600060 4.969316 5.600258 2.304980 3.241378 22 H 5.644630 5.351144 5.644547 2.953463 3.924204 23 H 6.606077 5.819423 6.606396 3.062480 3.842177 11 12 13 14 15 11 C 0.000000 12 H 1.073474 0.000000 13 H 2.542166 2.424635 0.000000 14 H 3.642281 4.429628 4.861436 0.000000 15 C 2.699232 3.342764 2.151490 3.387248 0.000000 16 H 3.354765 3.982590 2.490976 4.284385 1.085894 17 C 3.042430 3.892854 3.387252 2.151537 1.407907 18 H 3.840987 4.788270 4.284401 2.491055 2.167538 19 O 1.411042 2.063675 2.914844 4.451461 2.927063 20 O 2.292089 3.293698 4.451449 2.913809 3.440736 21 C 2.304862 3.241269 4.056166 4.056200 3.277104 22 H 2.953490 3.924256 4.108756 4.110029 2.918844 23 H 3.062217 3.841884 4.934401 4.933911 4.354170 16 17 18 19 20 16 H 0.000000 17 C 2.167499 0.000000 18 H 2.499440 1.085886 0.000000 19 O 3.132808 3.441778 3.954096 0.000000 20 O 3.952813 2.925551 3.130952 2.328974 0.000000 21 C 3.422475 3.277105 3.422608 1.453135 1.453087 22 H 2.806921 2.919334 2.807970 2.083268 2.083283 23 H 4.415948 4.353999 4.415781 2.074632 2.074604 21 22 23 21 C 0.000000 22 H 1.097834 0.000000 23 H 1.097175 1.865046 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 2.085120 0.770523 -0.569928 2 6 0 0.990971 1.356310 0.289663 3 6 0 0.991445 -1.356060 0.291959 4 6 0 2.085173 -0.771630 -0.568932 5 1 0 2.027358 1.155275 -1.605031 6 1 0 3.057048 1.136774 -0.174628 7 1 0 2.026939 -1.157831 -1.603465 8 1 0 3.057286 -1.137313 -0.173547 9 6 0 -0.622476 0.700172 -0.958081 10 1 0 -0.297070 1.414698 -1.690219 11 6 0 -0.623077 -0.700740 -0.958521 12 1 0 -0.298028 -1.415000 -1.690998 13 1 0 0.841118 -2.430661 0.193049 14 1 0 0.840734 2.430774 0.189121 15 6 0 0.593486 -0.702907 1.451007 16 1 0 0.125872 -1.248057 2.265447 17 6 0 0.593349 0.705000 1.449919 18 1 0 0.125756 1.251382 2.263535 19 8 0 -1.747840 -1.164681 -0.243883 20 8 0 -1.747506 1.164293 -0.243687 21 6 0 -2.403428 -0.000118 0.326729 22 1 0 -2.239261 -0.000276 1.412219 23 1 0 -3.448357 0.000055 -0.007810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9550501 1.0816158 0.9939569 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1395590146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000240 0.000788 0.000000 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614039640351E-02 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045513 -0.000093995 -0.000201044 2 6 0.000205347 -0.000283677 0.000532387 3 6 0.000240151 0.000341785 0.000516303 4 6 0.000071732 0.000059261 -0.000172293 5 1 0.000067590 -0.000020087 0.000037086 6 1 0.000012188 -0.000001055 0.000034975 7 1 0.000068507 0.000017044 0.000037367 8 1 0.000011480 0.000001441 0.000031418 9 6 -0.000229475 0.001378672 -0.000191528 10 1 -0.000070913 0.000160538 0.000223252 11 6 -0.000316587 -0.001425852 -0.000113208 12 1 -0.000145001 -0.000132981 0.000304145 13 1 0.000163803 -0.000169778 -0.000198477 14 1 0.000139740 0.000151930 -0.000180025 15 6 -0.000192700 0.000057138 -0.000363339 16 1 -0.000049614 0.000026393 0.000054880 17 6 -0.000200500 -0.000031182 -0.000319964 18 1 -0.000047350 -0.000024878 0.000054999 19 8 0.000126997 -0.000018490 -0.000041004 20 8 0.000119433 0.000009116 -0.000035362 21 6 -0.000031077 0.000000327 -0.000012951 22 1 0.000004667 0.000001793 -0.000003801 23 1 0.000006065 -0.000003461 0.000006183 ------------------------------------------------------------------- Cartesian Forces: Max 0.001425852 RMS 0.000290755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001128892 RMS 0.000140057 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07392 0.00112 0.00215 0.00480 0.00738 Eigenvalues --- 0.00978 0.01018 0.01238 0.01701 0.01739 Eigenvalues --- 0.02025 0.02367 0.02568 0.02586 0.02680 Eigenvalues --- 0.03011 0.03335 0.03699 0.03803 0.03826 Eigenvalues --- 0.03961 0.04336 0.04558 0.05644 0.06044 Eigenvalues --- 0.06605 0.06839 0.06996 0.07456 0.07562 Eigenvalues --- 0.08202 0.08419 0.08953 0.09097 0.09273 Eigenvalues --- 0.09546 0.10371 0.10849 0.15072 0.22082 Eigenvalues --- 0.24093 0.24338 0.25295 0.25361 0.25454 Eigenvalues --- 0.25481 0.25719 0.26356 0.26504 0.26705 Eigenvalues --- 0.27210 0.27716 0.29679 0.30547 0.33492 Eigenvalues --- 0.33738 0.34363 0.37318 0.39905 0.51337 Eigenvalues --- 0.55702 0.61400 0.99397 Eigenvectors required to have negative eigenvalues: R5 R9 R20 D65 D63 1 0.59624 0.59024 0.14523 0.13908 -0.13667 D53 D28 D40 D3 R11 1 -0.12218 0.12149 0.11393 -0.11325 -0.10967 RFO step: Lambda0=6.697421347D-08 Lambda=-2.52633374D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00526332 RMS(Int)= 0.00001220 Iteration 2 RMS(Cart)= 0.00001617 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85293 -0.00007 0.00000 0.00043 0.00043 2.85335 R2 2.91425 0.00000 0.00000 0.00117 0.00117 2.91541 R3 2.08967 -0.00002 0.00000 -0.00020 -0.00020 2.08948 R4 2.10010 0.00000 0.00000 -0.00008 -0.00008 2.10003 R5 4.04887 -0.00013 0.00000 0.01007 0.01006 4.05893 R6 2.05898 -0.00011 0.00000 -0.00050 -0.00050 2.05848 R7 2.62427 -0.00025 0.00000 -0.00112 -0.00112 2.62315 R8 2.85276 -0.00007 0.00000 0.00143 0.00143 2.85419 R9 4.05293 -0.00025 0.00000 -0.01308 -0.01307 4.03986 R10 2.05898 -0.00013 0.00000 -0.00049 -0.00049 2.05849 R11 2.62418 -0.00030 0.00000 -0.00067 -0.00067 2.62352 R12 2.08966 -0.00002 0.00000 -0.00016 -0.00016 2.08950 R13 2.10011 0.00000 0.00000 -0.00020 -0.00020 2.09991 R14 2.02867 -0.00024 0.00000 -0.00082 -0.00082 2.02785 R15 2.64734 -0.00113 0.00000 -0.00101 -0.00099 2.64635 R16 2.66676 0.00015 0.00000 -0.00072 -0.00072 2.66604 R17 2.02857 -0.00025 0.00000 -0.00028 -0.00028 2.02829 R18 2.66648 0.00015 0.00000 0.00091 0.00091 2.66739 R19 2.05204 0.00003 0.00000 0.00019 0.00019 2.05223 R20 2.66056 0.00014 0.00000 0.00025 0.00025 2.66081 R21 2.05203 0.00003 0.00000 0.00025 0.00025 2.05228 R22 2.74603 -0.00021 0.00000 -0.00029 -0.00029 2.74574 R23 2.74594 -0.00022 0.00000 0.00024 0.00024 2.74617 R24 2.07460 0.00000 0.00000 0.00009 0.00009 2.07469 R25 2.07336 0.00000 0.00000 -0.00007 -0.00007 2.07329 A1 1.96890 -0.00002 0.00000 -0.00013 -0.00013 1.96877 A2 1.93918 -0.00004 0.00000 -0.00003 -0.00003 1.93915 A3 1.87909 0.00000 0.00000 -0.00032 -0.00032 1.87877 A4 1.92681 0.00001 0.00000 0.00012 0.00012 1.92694 A5 1.90636 0.00004 0.00000 -0.00002 -0.00001 1.90635 A6 1.83794 0.00002 0.00000 0.00039 0.00039 1.83832 A7 1.66630 -0.00030 0.00000 -0.00739 -0.00739 1.65891 A8 2.01532 -0.00006 0.00000 0.00006 0.00005 2.01538 A9 2.09583 0.00001 0.00000 -0.00002 -0.00001 2.09582 A10 1.71572 0.00003 0.00000 0.00016 0.00016 1.71589 A11 1.69846 0.00015 0.00000 0.00359 0.00358 1.70204 A12 2.09454 0.00009 0.00000 0.00135 0.00135 2.09588 A13 1.66555 -0.00031 0.00000 -0.00375 -0.00376 1.66179 A14 2.01530 -0.00005 0.00000 0.00018 0.00017 2.01548 A15 2.09615 0.00001 0.00000 -0.00160 -0.00159 2.09456 A16 1.71587 0.00003 0.00000 -0.00062 -0.00062 1.71525 A17 1.69834 0.00015 0.00000 0.00443 0.00443 1.70277 A18 2.09453 0.00009 0.00000 0.00129 0.00129 2.09582 A19 1.96869 0.00000 0.00000 0.00065 0.00064 1.96934 A20 1.92692 0.00000 0.00000 -0.00045 -0.00045 1.92647 A21 1.90637 0.00004 0.00000 0.00009 0.00009 1.90646 A22 1.93923 -0.00005 0.00000 -0.00039 -0.00039 1.93884 A23 1.87913 -0.00001 0.00000 -0.00035 -0.00034 1.87879 A24 1.83795 0.00002 0.00000 0.00045 0.00045 1.83840 A25 1.53586 -0.00013 0.00000 0.00079 0.00079 1.53665 A26 1.88257 0.00009 0.00000 -0.00475 -0.00476 1.87781 A27 1.77707 -0.00002 0.00000 0.00137 0.00136 1.77843 A28 2.29896 0.00003 0.00000 -0.00033 -0.00033 2.29863 A29 1.94765 -0.00007 0.00000 0.00108 0.00108 1.94873 A30 1.90573 0.00006 0.00000 0.00099 0.00100 1.90672 A31 1.88078 0.00020 0.00000 0.00610 0.00610 1.88688 A32 1.53738 -0.00022 0.00000 -0.00841 -0.00840 1.52898 A33 1.77655 -0.00004 0.00000 0.00384 0.00384 1.78038 A34 2.29890 0.00005 0.00000 0.00019 0.00020 2.29910 A35 1.90602 0.00004 0.00000 -0.00071 -0.00073 1.90529 A36 1.94784 -0.00006 0.00000 0.00002 0.00003 1.94787 A37 2.10980 0.00000 0.00000 0.00017 0.00017 2.10997 A38 2.05978 0.00000 0.00000 0.00054 0.00053 2.06032 A39 2.09736 -0.00002 0.00000 -0.00073 -0.00073 2.09663 A40 2.05966 0.00000 0.00000 0.00113 0.00112 2.06078 A41 2.10984 0.00001 0.00000 0.00005 0.00005 2.10989 A42 2.09744 -0.00002 0.00000 -0.00109 -0.00109 2.09634 A43 1.87025 0.00008 0.00000 -0.00026 -0.00026 1.86999 A44 1.87030 0.00007 0.00000 -0.00052 -0.00053 1.86977 A45 1.85918 -0.00026 0.00000 -0.00013 -0.00013 1.85905 A46 1.89725 0.00007 0.00000 0.00017 0.00017 1.89741 A47 1.88606 0.00006 0.00000 0.00011 0.00011 1.88617 A48 1.89732 0.00007 0.00000 -0.00032 -0.00031 1.89701 A49 1.88608 0.00005 0.00000 0.00003 0.00003 1.88610 A50 2.03074 -0.00001 0.00000 0.00012 0.00012 2.03086 D1 -1.18792 0.00001 0.00000 -0.00252 -0.00251 -1.19043 D2 -2.96654 0.00013 0.00000 0.00103 0.00103 -2.96551 D3 0.58760 0.00001 0.00000 -0.00282 -0.00282 0.58478 D4 0.98652 -0.00003 0.00000 -0.00248 -0.00247 0.98405 D5 -0.79210 0.00010 0.00000 0.00107 0.00107 -0.79103 D6 2.76204 -0.00003 0.00000 -0.00278 -0.00278 2.75926 D7 2.99063 -0.00003 0.00000 -0.00221 -0.00220 2.98842 D8 1.21201 0.00010 0.00000 0.00134 0.00134 1.21335 D9 -1.51704 -0.00003 0.00000 -0.00251 -0.00251 -1.51955 D10 -0.00048 0.00000 0.00000 0.00229 0.00229 0.00181 D11 2.18070 -0.00007 0.00000 0.00191 0.00191 2.18261 D12 -2.08937 -0.00002 0.00000 0.00225 0.00225 -2.08712 D13 -2.18166 0.00006 0.00000 0.00233 0.00233 -2.17933 D14 -0.00048 0.00000 0.00000 0.00195 0.00195 0.00147 D15 2.01263 0.00005 0.00000 0.00229 0.00229 2.01492 D16 2.08849 0.00001 0.00000 0.00180 0.00180 2.09029 D17 -2.01351 -0.00005 0.00000 0.00142 0.00142 -2.01209 D18 -0.00040 0.00000 0.00000 0.00176 0.00176 0.00136 D19 -1.21514 0.00010 0.00000 0.00652 0.00652 -1.20863 D20 1.11490 0.00010 0.00000 0.00527 0.00526 1.12016 D21 3.11944 0.00020 0.00000 0.00518 0.00518 3.12462 D22 0.82304 -0.00002 0.00000 0.00505 0.00505 0.82809 D23 -3.13010 -0.00001 0.00000 0.00379 0.00379 -3.12631 D24 -1.12556 0.00008 0.00000 0.00371 0.00371 -1.12185 D25 2.95044 0.00012 0.00000 0.00740 0.00740 2.95783 D26 -1.00271 0.00013 0.00000 0.00614 0.00614 -0.99656 D27 1.00183 0.00023 0.00000 0.00606 0.00606 1.00789 D28 -0.61711 -0.00001 0.00000 0.00199 0.00198 -0.61513 D29 2.71690 0.00006 0.00000 0.00162 0.00163 2.71852 D30 1.14022 -0.00027 0.00000 -0.00454 -0.00455 1.13567 D31 -1.80895 -0.00020 0.00000 -0.00490 -0.00490 -1.81386 D32 2.95573 -0.00011 0.00000 -0.00172 -0.00172 2.95400 D33 0.00656 -0.00004 0.00000 -0.00208 -0.00208 0.00447 D34 1.18821 -0.00002 0.00000 0.00131 0.00131 1.18952 D35 -0.98625 0.00002 0.00000 0.00172 0.00172 -0.98453 D36 -2.99043 0.00003 0.00000 0.00159 0.00159 -2.98884 D37 2.96661 -0.00015 0.00000 -0.00125 -0.00125 2.96535 D38 0.79214 -0.00011 0.00000 -0.00084 -0.00084 0.79130 D39 -1.21204 -0.00010 0.00000 -0.00097 -0.00097 -1.21301 D40 -0.58678 0.00000 0.00000 -0.00126 -0.00126 -0.58804 D41 -2.76125 0.00003 0.00000 -0.00085 -0.00085 -2.76209 D42 1.51776 0.00004 0.00000 -0.00098 -0.00098 1.51678 D43 -1.11639 -0.00009 0.00000 0.00167 0.00169 -1.11471 D44 1.21375 -0.00008 0.00000 0.00001 0.00001 1.21375 D45 -3.12034 -0.00019 0.00000 -0.00157 -0.00157 -3.12192 D46 3.12876 0.00002 0.00000 0.00240 0.00241 3.13117 D47 -0.82429 0.00003 0.00000 0.00073 0.00073 -0.82356 D48 1.12481 -0.00008 0.00000 -0.00084 -0.00085 1.12396 D49 1.00136 -0.00012 0.00000 0.00009 0.00010 1.00146 D50 -2.95169 -0.00011 0.00000 -0.00158 -0.00158 -2.95327 D51 -1.00259 -0.00022 0.00000 -0.00315 -0.00316 -1.00575 D52 -2.71727 -0.00006 0.00000 0.00058 0.00058 -2.71669 D53 0.61666 0.00000 0.00000 0.00079 0.00079 0.61745 D54 1.80945 0.00021 0.00000 0.00267 0.00268 1.81214 D55 -1.13980 0.00028 0.00000 0.00288 0.00289 -1.13691 D56 -0.00615 0.00005 0.00000 0.00027 0.00027 -0.00588 D57 -2.95540 0.00012 0.00000 0.00048 0.00048 -2.95492 D58 0.00073 0.00000 0.00000 -0.00341 -0.00341 -0.00268 D59 -1.81095 0.00009 0.00000 0.00257 0.00257 -1.80838 D60 1.91712 0.00007 0.00000 0.00367 0.00366 1.92079 D61 1.81203 -0.00008 0.00000 -0.00719 -0.00719 1.80484 D62 0.00035 0.00002 0.00000 -0.00120 -0.00120 -0.00085 D63 -2.55476 -0.00001 0.00000 -0.00011 -0.00011 -2.55487 D64 -1.91700 -0.00005 0.00000 -0.00314 -0.00314 -1.92014 D65 2.55450 0.00004 0.00000 0.00284 0.00284 2.55735 D66 -0.00061 0.00002 0.00000 0.00394 0.00394 0.00333 D67 -1.89316 -0.00010 0.00000 0.00343 0.00343 -1.88972 D68 2.77478 0.00007 0.00000 0.00177 0.00177 2.77654 D69 0.09424 0.00002 0.00000 -0.00089 -0.00090 0.09334 D70 1.89198 0.00018 0.00000 0.00304 0.00304 1.89502 D71 -0.09327 -0.00004 0.00000 -0.00537 -0.00537 -0.09864 D72 -2.77446 -0.00009 0.00000 -0.00464 -0.00464 -2.77909 D73 0.00021 0.00000 0.00000 -0.00140 -0.00140 -0.00119 D74 2.95081 -0.00006 0.00000 -0.00092 -0.00092 2.94989 D75 -2.95046 0.00007 0.00000 -0.00130 -0.00130 -2.95176 D76 0.00013 0.00000 0.00000 -0.00081 -0.00081 -0.00068 D77 0.14817 0.00002 0.00000 0.00472 0.00472 0.15289 D78 -1.89350 0.00004 0.00000 0.00507 0.00507 -1.88842 D79 2.17118 -0.00003 0.00000 0.00474 0.00474 2.17592 D80 -0.14853 -0.00001 0.00000 -0.00235 -0.00235 -0.15089 D81 1.89308 -0.00004 0.00000 -0.00238 -0.00238 1.89070 D82 -2.17153 0.00003 0.00000 -0.00243 -0.00243 -2.17396 Item Value Threshold Converged? Maximum Force 0.001129 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.020786 0.001800 NO RMS Displacement 0.005264 0.001200 NO Predicted change in Energy=-1.261441D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143595 0.047474 -0.038078 2 6 0 0.936347 -0.537929 0.839939 3 6 0 0.939239 2.176155 0.837196 4 6 0 -0.142889 1.590244 -0.038550 5 1 0 -0.069159 -0.338390 -1.071591 6 1 0 -1.121794 -0.317898 0.342168 7 1 0 -0.069602 1.974929 -1.072598 8 1 0 -1.120142 1.956840 0.342767 9 6 0 2.563679 0.119944 -0.397979 10 1 0 2.242874 -0.591682 -1.134321 11 6 0 2.560486 1.520315 -0.392288 12 1 0 2.237117 2.236964 -1.122954 13 1 0 1.091865 3.250162 0.738204 14 1 0 1.088459 -1.612129 0.742297 15 6 0 1.318331 1.523928 2.002649 16 1 0 1.773853 2.069308 2.823892 17 6 0 1.317473 0.115889 2.003604 18 1 0 1.772979 -0.428671 2.825434 19 8 0 3.682005 1.983330 0.328966 20 8 0 3.683788 -0.345499 0.322509 21 6 0 4.333382 0.817958 0.902353 22 1 0 4.158939 0.814591 1.986281 23 1 0 5.381358 0.819653 0.577610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509930 0.000000 3 C 2.543603 2.714087 0.000000 4 C 1.542770 2.542757 1.510372 0.000000 5 H 1.105703 2.169056 3.314102 2.189118 0.000000 6 H 1.111285 2.128881 3.273104 2.178119 1.762718 7 H 2.188787 3.314240 2.169232 1.105717 2.313319 8 H 2.178156 3.271116 2.129228 1.111224 2.893623 9 C 2.732053 2.147893 2.896975 3.101045 2.756022 10 H 2.702870 2.368038 3.639680 3.413704 2.326712 11 C 3.099480 2.896995 2.137802 2.727316 3.291089 12 H 3.411541 3.639366 2.351674 2.694180 3.457455 13 H 3.519401 3.792647 1.089305 2.209817 4.183424 14 H 2.209349 1.089301 3.792409 3.518682 2.500535 15 C 2.912338 2.397720 1.388305 2.511186 3.852831 16 H 3.994408 3.381593 2.157535 3.478071 4.936445 17 C 2.511547 1.388111 2.397553 2.911489 3.403813 18 H 3.478458 2.157332 3.381321 3.993616 4.311429 19 O 4.303195 3.762510 2.796113 3.862564 4.628518 20 O 3.864365 2.802355 3.762471 4.303593 4.003520 21 C 4.639115 3.658165 3.656385 4.638828 4.961448 22 H 4.816461 3.678112 3.679771 4.817395 5.343852 23 H 5.612526 4.655102 4.651871 5.611663 5.811115 6 7 8 9 10 6 H 0.000000 7 H 2.892356 0.000000 8 H 2.274738 1.762731 0.000000 9 C 3.784472 3.290934 4.182514 0.000000 10 H 3.684558 3.455264 4.470641 1.073093 0.000000 11 C 4.180626 2.754425 3.778608 1.400386 2.260978 12 H 4.467234 2.322101 3.673961 2.261417 2.828675 13 H 4.217603 2.500846 2.592687 3.640798 4.426165 14 H 2.592364 4.183531 4.216050 2.544912 2.428102 15 C 3.479041 3.403954 2.981404 3.047142 3.895018 16 H 4.499164 4.311597 3.813639 3.847635 4.792526 17 C 2.983046 3.852665 3.476988 2.705669 3.347178 18 H 3.815572 4.936299 4.497160 3.364012 3.990869 19 O 5.326566 4.004874 4.802240 2.291574 3.292871 20 O 4.805701 4.628028 5.327187 1.410809 2.063782 21 C 5.600261 4.962387 5.599206 2.304330 3.241197 22 H 5.645509 5.346371 5.645757 2.951624 3.922635 23 H 6.606091 5.811266 6.604381 3.062790 3.843522 11 12 13 14 15 11 C 0.000000 12 H 1.073325 0.000000 13 H 2.535199 2.408750 0.000000 14 H 3.642300 4.428780 4.862294 0.000000 15 C 2.697904 3.334963 2.151742 3.387651 0.000000 16 H 3.356189 3.977476 2.491911 4.284365 1.085993 17 C 3.042662 3.888453 3.387596 2.151602 1.408039 18 H 3.843495 4.786523 4.284188 2.491706 2.167100 19 O 1.411523 2.064002 2.912244 4.452488 2.932443 20 O 2.292161 3.294136 4.451926 2.918271 3.451523 21 C 2.304900 3.241878 4.055859 4.057150 3.286271 22 H 2.951388 3.922229 4.110553 4.106618 2.927880 23 H 3.064139 3.845379 4.932841 4.936565 4.362903 16 17 18 19 20 16 H 0.000000 17 C 2.167256 0.000000 18 H 2.497980 1.086018 0.000000 19 O 3.142148 3.447138 3.961627 0.000000 20 O 3.966870 2.939117 3.150039 2.328839 0.000000 21 C 3.436477 3.286543 3.436276 1.452982 1.453212 22 H 2.822152 2.926160 2.818277 2.083293 2.083198 23 H 4.429618 4.363932 4.430737 2.074552 2.074705 21 22 23 21 C 0.000000 22 H 1.097880 0.000000 23 H 1.097139 1.865124 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 2.079906 0.773504 -0.573798 2 6 0 0.992623 1.356604 0.296660 3 6 0 0.990123 -1.357465 0.287169 4 6 0 2.079413 -0.769260 -0.578098 5 1 0 2.014010 1.161920 -1.606934 6 1 0 3.054860 1.138045 -0.184530 7 1 0 2.014777 -1.151389 -1.613669 8 1 0 3.053513 -1.136688 -0.189580 9 6 0 -0.624273 0.701614 -0.956368 10 1 0 -0.297456 1.415100 -1.688253 11 6 0 -0.620937 -0.698767 -0.954121 12 1 0 -0.291408 -1.413565 -1.683846 13 1 0 0.838472 -2.431241 0.184250 14 1 0 0.841182 2.431025 0.200419 15 6 0 0.601269 -0.708173 1.451043 16 1 0 0.139011 -1.255639 2.267117 17 6 0 0.601927 0.699859 1.455494 18 1 0 0.139532 1.242329 2.274855 19 8 0 -1.748350 -1.163698 -0.243363 20 8 0 -1.750396 1.165139 -0.244065 21 6 0 -2.404629 0.000173 0.327476 22 1 0 -2.239202 0.000875 1.412821 23 1 0 -3.449869 -0.000838 -0.005970 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521211 1.0812616 0.9942018 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1126538828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001269 -0.001028 -0.000035 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614461948442E-02 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003454 0.000199959 0.000088712 2 6 -0.000109422 -0.000135644 0.000121476 3 6 -0.000303532 -0.000126593 0.000170168 4 6 -0.000070368 -0.000073973 0.000005266 5 1 0.000009165 -0.000012266 0.000012209 6 1 -0.000009065 0.000033845 0.000007987 7 1 -0.000014793 0.000030063 0.000007114 8 1 -0.000007301 -0.000036514 0.000025420 9 6 -0.000195735 0.001231732 0.000111615 10 1 -0.000155223 -0.000076523 0.000267573 11 6 0.000297981 -0.000993668 -0.000247145 12 1 0.000223324 -0.000053788 -0.000148756 13 1 0.000074914 -0.000009085 -0.000075966 14 1 0.000196544 0.000103440 -0.000164786 15 6 0.000075451 -0.000015234 -0.000025906 16 1 -0.000039847 0.000028854 0.000027989 17 6 0.000079098 -0.000115099 -0.000251664 18 1 -0.000051780 -0.000036645 0.000028045 19 8 -0.000010246 0.000013389 0.000016212 20 8 0.000027392 0.000032847 -0.000024913 21 6 -0.000023579 0.000002766 0.000053365 22 1 0.000006311 -0.000009081 -0.000003055 23 1 0.000004166 0.000017216 -0.000000959 ------------------------------------------------------------------- Cartesian Forces: Max 0.001231732 RMS 0.000219331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000880304 RMS 0.000107995 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07657 -0.00136 0.00201 0.00482 0.00770 Eigenvalues --- 0.01022 0.01125 0.01434 0.01727 0.01910 Eigenvalues --- 0.02169 0.02368 0.02570 0.02677 0.02835 Eigenvalues --- 0.03028 0.03373 0.03714 0.03824 0.03879 Eigenvalues --- 0.04193 0.04518 0.04785 0.05958 0.06150 Eigenvalues --- 0.06628 0.06861 0.07009 0.07461 0.07561 Eigenvalues --- 0.08205 0.08420 0.08955 0.09098 0.09292 Eigenvalues --- 0.09561 0.10409 0.10856 0.15072 0.22087 Eigenvalues --- 0.24099 0.24338 0.25295 0.25364 0.25456 Eigenvalues --- 0.25481 0.25719 0.26357 0.26502 0.26707 Eigenvalues --- 0.27207 0.27718 0.29681 0.30569 0.33492 Eigenvalues --- 0.33739 0.34364 0.37322 0.39910 0.51344 Eigenvalues --- 0.55739 0.61429 1.00081 Eigenvectors required to have negative eigenvalues: R5 R9 R20 D63 D65 1 0.59798 0.58307 0.14558 -0.14229 0.13740 D28 D3 D53 R7 D68 1 0.12532 -0.11846 -0.11820 -0.11284 0.11059 RFO step: Lambda0=1.779370001D-07 Lambda=-1.36638319D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06310804 RMS(Int)= 0.00229318 Iteration 2 RMS(Cart)= 0.00306975 RMS(Int)= 0.00085860 Iteration 3 RMS(Cart)= 0.00000398 RMS(Int)= 0.00085859 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85335 -0.00002 0.00000 0.00183 0.00111 2.85447 R2 2.91541 -0.00021 0.00000 -0.00123 -0.00274 2.91267 R3 2.08948 -0.00001 0.00000 0.00070 0.00070 2.09018 R4 2.10003 0.00000 0.00000 -0.00318 -0.00318 2.09684 R5 4.05893 -0.00019 0.00000 -0.00474 -0.00446 4.05447 R6 2.05848 -0.00006 0.00000 -0.00273 -0.00273 2.05575 R7 2.62315 -0.00026 0.00000 -0.00391 -0.00343 2.61972 R8 2.85419 -0.00004 0.00000 0.00439 0.00392 2.85811 R9 4.03986 0.00037 0.00000 -0.04850 -0.04832 3.99154 R10 2.05849 0.00001 0.00000 0.00163 0.00163 2.06012 R11 2.62352 -0.00002 0.00000 0.00635 0.00662 2.63014 R12 2.08950 0.00000 0.00000 0.00059 0.00059 2.09009 R13 2.09991 0.00000 0.00000 0.00143 0.00143 2.10134 R14 2.02785 -0.00009 0.00000 -0.00542 -0.00542 2.02243 R15 2.64635 -0.00088 0.00000 -0.00878 -0.00794 2.63841 R16 2.66604 0.00006 0.00000 0.00128 0.00129 2.66733 R17 2.02829 0.00000 0.00000 0.00784 0.00784 2.03613 R18 2.66739 0.00003 0.00000 0.00187 0.00195 2.66934 R19 2.05223 0.00002 0.00000 -0.00036 -0.00036 2.05187 R20 2.66081 -0.00003 0.00000 -0.00525 -0.00445 2.65636 R21 2.05228 0.00002 0.00000 0.00345 0.00345 2.05573 R22 2.74574 -0.00010 0.00000 -0.00036 -0.00049 2.74525 R23 2.74617 -0.00007 0.00000 0.00467 0.00458 2.75075 R24 2.07469 0.00000 0.00000 0.00155 0.00155 2.07625 R25 2.07329 0.00000 0.00000 -0.00245 -0.00245 2.07085 A1 1.96877 0.00002 0.00000 -0.01587 -0.01707 1.95171 A2 1.93915 0.00000 0.00000 -0.00607 -0.00587 1.93328 A3 1.87877 -0.00001 0.00000 0.01310 0.01352 1.89229 A4 1.92694 -0.00006 0.00000 -0.00276 -0.00345 1.92348 A5 1.90635 0.00004 0.00000 0.00956 0.01083 1.91718 A6 1.83832 0.00001 0.00000 0.00430 0.00414 1.84247 A7 1.65891 0.00006 0.00000 -0.05264 -0.05259 1.60632 A8 2.01538 0.00000 0.00000 0.00699 0.00655 2.02193 A9 2.09582 0.00004 0.00000 0.01502 0.01480 2.11062 A10 1.71589 -0.00002 0.00000 0.01867 0.01978 1.73567 A11 1.70204 -0.00012 0.00000 0.00079 -0.00004 1.70200 A12 2.09588 -0.00001 0.00000 -0.00850 -0.00840 2.08748 A13 1.66179 0.00012 0.00000 0.06290 0.06269 1.72448 A14 2.01548 -0.00004 0.00000 -0.00274 -0.00480 2.01068 A15 2.09456 0.00002 0.00000 -0.02291 -0.02325 2.07131 A16 1.71525 -0.00002 0.00000 0.01117 0.01211 1.72736 A17 1.70277 -0.00010 0.00000 -0.00560 -0.00594 1.69683 A18 2.09582 0.00002 0.00000 -0.00223 -0.00241 2.09341 A19 1.96934 -0.00006 0.00000 0.01512 0.01380 1.98314 A20 1.92647 0.00000 0.00000 -0.00503 -0.00555 1.92092 A21 1.90646 0.00003 0.00000 -0.00262 -0.00128 1.90518 A22 1.93884 0.00000 0.00000 0.00087 0.00136 1.94020 A23 1.87879 0.00004 0.00000 -0.00779 -0.00746 1.87133 A24 1.83840 -0.00001 0.00000 -0.00192 -0.00215 1.83626 A25 1.53665 -0.00025 0.00000 -0.08062 -0.07951 1.45714 A26 1.87781 0.00034 0.00000 0.05275 0.05088 1.92869 A27 1.77843 -0.00014 0.00000 -0.01072 -0.01000 1.76844 A28 2.29863 0.00001 0.00000 0.00930 0.01101 2.30964 A29 1.94873 -0.00002 0.00000 0.01691 0.01581 1.96454 A30 1.90672 0.00002 0.00000 -0.00503 -0.00618 1.90054 A31 1.88688 -0.00021 0.00000 -0.04680 -0.04936 1.83752 A32 1.52898 0.00021 0.00000 0.01514 0.01446 1.54344 A33 1.78038 -0.00004 0.00000 0.09438 0.09611 1.87649 A34 2.29910 -0.00007 0.00000 -0.03093 -0.02991 2.26919 A35 1.90529 0.00015 0.00000 0.00668 0.00632 1.91161 A36 1.94787 -0.00008 0.00000 -0.00066 -0.00252 1.94536 A37 2.10997 0.00001 0.00000 0.00243 0.00273 2.11270 A38 2.06032 -0.00005 0.00000 -0.00747 -0.00822 2.05209 A39 2.09663 0.00004 0.00000 0.00248 0.00283 2.09946 A40 2.06078 -0.00002 0.00000 0.00901 0.00839 2.06917 A41 2.10989 -0.00001 0.00000 -0.00449 -0.00434 2.10555 A42 2.09634 0.00003 0.00000 -0.00924 -0.00908 2.08726 A43 1.86999 -0.00003 0.00000 -0.01058 -0.01228 1.85771 A44 1.86977 0.00003 0.00000 -0.00573 -0.00777 1.86200 A45 1.85905 -0.00017 0.00000 -0.00434 -0.00581 1.85324 A46 1.89741 0.00007 0.00000 0.00309 0.00324 1.90066 A47 1.88617 0.00000 0.00000 0.00079 0.00129 1.88746 A48 1.89701 0.00003 0.00000 -0.00360 -0.00353 1.89348 A49 1.88610 0.00006 0.00000 0.00303 0.00364 1.88974 A50 2.03086 -0.00001 0.00000 0.00054 0.00052 2.03138 D1 -1.19043 0.00014 0.00000 -0.04224 -0.03996 -1.23039 D2 -2.96551 0.00013 0.00000 -0.03797 -0.03674 -3.00225 D3 0.58478 0.00004 0.00000 -0.07026 -0.06958 0.51520 D4 0.98405 0.00007 0.00000 -0.06265 -0.06149 0.92255 D5 -0.79103 0.00006 0.00000 -0.05838 -0.05827 -0.84930 D6 2.75926 -0.00002 0.00000 -0.09067 -0.09111 2.66814 D7 2.98842 0.00008 0.00000 -0.05323 -0.05192 2.93651 D8 1.21335 0.00007 0.00000 -0.04895 -0.04870 1.16465 D9 -1.51955 -0.00002 0.00000 -0.08124 -0.08154 -1.60109 D10 0.00181 0.00002 0.00000 0.09933 0.09931 0.10113 D11 2.18261 -0.00002 0.00000 0.10788 0.10714 2.28976 D12 -2.08712 -0.00001 0.00000 0.10123 0.10074 -1.98638 D13 -2.17933 0.00005 0.00000 0.12133 0.12199 -2.05734 D14 0.00147 0.00001 0.00000 0.12989 0.12982 0.13128 D15 2.01492 0.00002 0.00000 0.12324 0.12341 2.13833 D16 2.09029 0.00005 0.00000 0.11219 0.11266 2.20295 D17 -2.01209 0.00001 0.00000 0.12074 0.12049 -1.89161 D18 0.00136 0.00002 0.00000 0.11409 0.11408 0.11544 D19 -1.20863 -0.00005 0.00000 0.11065 0.11191 -1.09672 D20 1.12016 -0.00006 0.00000 0.10145 0.10300 1.22316 D21 3.12462 0.00002 0.00000 0.11104 0.11102 -3.04754 D22 0.82809 -0.00004 0.00000 0.11008 0.11070 0.93880 D23 -3.12631 -0.00005 0.00000 0.10088 0.10180 -3.02450 D24 -1.12185 0.00004 0.00000 0.11048 0.10982 -1.01203 D25 2.95783 -0.00009 0.00000 0.10605 0.10693 3.06477 D26 -0.99656 -0.00010 0.00000 0.09686 0.09803 -0.89853 D27 1.00789 -0.00001 0.00000 0.10645 0.10605 1.11395 D28 -0.61513 -0.00002 0.00000 0.00765 0.00803 -0.60710 D29 2.71852 -0.00002 0.00000 0.03631 0.03663 2.75516 D30 1.13567 -0.00001 0.00000 -0.05039 -0.05085 1.08483 D31 -1.81386 -0.00001 0.00000 -0.02173 -0.02225 -1.83610 D32 2.95400 -0.00012 0.00000 -0.03008 -0.02978 2.92422 D33 0.00447 -0.00011 0.00000 -0.00142 -0.00118 0.00329 D34 1.18952 -0.00009 0.00000 -0.05422 -0.05667 1.13285 D35 -0.98453 -0.00005 0.00000 -0.05971 -0.06093 -1.04546 D36 -2.98884 -0.00006 0.00000 -0.05341 -0.05483 -3.04368 D37 2.96535 -0.00005 0.00000 -0.01038 -0.01182 2.95354 D38 0.79130 -0.00001 0.00000 -0.01586 -0.01608 0.77523 D39 -1.21301 -0.00002 0.00000 -0.00957 -0.00998 -1.22299 D40 -0.58804 -0.00005 0.00000 -0.08105 -0.08169 -0.66973 D41 -2.76209 -0.00001 0.00000 -0.08654 -0.08595 -2.84804 D42 1.51678 -0.00002 0.00000 -0.08024 -0.07985 1.43693 D43 -1.11471 0.00001 0.00000 0.10683 0.10457 -1.01014 D44 1.21375 -0.00003 0.00000 0.06780 0.06684 1.28059 D45 -3.12192 -0.00006 0.00000 0.07404 0.07468 -3.04723 D46 3.13117 0.00003 0.00000 0.09454 0.09230 -3.05972 D47 -0.82356 -0.00001 0.00000 0.05552 0.05457 -0.76899 D48 1.12396 -0.00004 0.00000 0.06175 0.06241 1.18637 D49 1.00146 0.00004 0.00000 0.09552 0.09334 1.09480 D50 -2.95327 0.00000 0.00000 0.05649 0.05561 -2.89765 D51 -1.00575 -0.00003 0.00000 0.06273 0.06346 -0.94229 D52 -2.71669 0.00006 0.00000 0.00508 0.00456 -2.71214 D53 0.61745 0.00006 0.00000 0.01986 0.01926 0.63670 D54 1.81214 -0.00003 0.00000 -0.06016 -0.05959 1.75254 D55 -1.13691 -0.00003 0.00000 -0.04538 -0.04490 -1.18180 D56 -0.00588 0.00005 0.00000 -0.06929 -0.06958 -0.07546 D57 -2.95492 0.00005 0.00000 -0.05452 -0.05488 -3.00980 D58 -0.00268 0.00000 0.00000 -0.10080 -0.10076 -0.10345 D59 -1.80838 -0.00006 0.00000 -0.05915 -0.05944 -1.86782 D60 1.92079 -0.00007 0.00000 -0.01101 -0.01124 1.90955 D61 1.80484 -0.00002 0.00000 -0.15984 -0.15965 1.64519 D62 -0.00085 -0.00008 0.00000 -0.11819 -0.11832 -0.11918 D63 -2.55487 -0.00009 0.00000 -0.07005 -0.07012 -2.62500 D64 -1.92014 -0.00001 0.00000 -0.11171 -0.11121 -2.03136 D65 2.55735 -0.00007 0.00000 -0.07005 -0.06989 2.48746 D66 0.00333 -0.00008 0.00000 -0.02192 -0.02169 -0.01836 D67 -1.88972 -0.00023 0.00000 0.03034 0.03193 -1.85780 D68 2.77654 0.00011 0.00000 0.11952 0.12012 2.89666 D69 0.09334 0.00009 0.00000 0.08275 0.08209 0.17544 D70 1.89502 -0.00016 0.00000 -0.05322 -0.05355 1.84147 D71 -0.09864 0.00004 0.00000 -0.04804 -0.04785 -0.14649 D72 -2.77909 0.00004 0.00000 0.00145 0.00155 -2.77754 D73 -0.00119 -0.00001 0.00000 0.00835 0.00827 0.00708 D74 2.94989 -0.00002 0.00000 -0.01956 -0.01951 2.93037 D75 -2.95176 0.00000 0.00000 0.02300 0.02285 -2.92891 D76 -0.00068 -0.00001 0.00000 -0.00491 -0.00494 -0.00562 D77 0.15289 -0.00001 0.00000 0.09663 0.09600 0.24889 D78 -1.88842 0.00001 0.00000 0.10158 0.10159 -1.78684 D79 2.17592 -0.00003 0.00000 0.09833 0.09790 2.27382 D80 -0.15089 -0.00004 0.00000 -0.11026 -0.10987 -0.26076 D81 1.89070 -0.00004 0.00000 -0.11076 -0.11091 1.77979 D82 -2.17396 0.00001 0.00000 -0.11045 -0.11018 -2.28414 Item Value Threshold Converged? Maximum Force 0.000880 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.281478 0.001800 NO RMS Displacement 0.062933 0.001200 NO Predicted change in Energy=-4.513311D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115376 0.016943 -0.054234 2 6 0 0.948703 -0.529616 0.868086 3 6 0 0.939165 2.182238 0.800771 4 6 0 -0.163681 1.557211 -0.024193 5 1 0 0.041482 -0.340274 -1.089219 6 1 0 -1.096395 -0.396883 0.258118 7 1 0 -0.166409 1.956876 -1.055481 8 1 0 -1.130543 1.883460 0.417672 9 6 0 2.524004 0.181253 -0.403289 10 1 0 2.093922 -0.497054 -1.110617 11 6 0 2.595587 1.574950 -0.360690 12 1 0 2.308958 2.306259 -1.098243 13 1 0 1.043552 3.262145 0.694136 14 1 0 1.132447 -1.599600 0.798800 15 6 0 1.319950 1.561212 1.986715 16 1 0 1.786636 2.124548 2.789104 17 6 0 1.318073 0.155813 2.015067 18 1 0 1.792080 -0.365397 2.843960 19 8 0 3.764644 1.966834 0.328545 20 8 0 3.661238 -0.354628 0.238459 21 6 0 4.331208 0.756532 0.898260 22 1 0 4.091138 0.721402 1.969837 23 1 0 5.394610 0.721264 0.635946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510518 0.000000 3 C 2.555699 2.712707 0.000000 4 C 1.541318 2.527530 1.512446 0.000000 5 H 1.106075 2.165628 3.277341 2.185594 0.000000 6 H 1.109600 2.138249 3.330142 2.183607 1.764450 7 H 2.183676 3.335600 2.172269 1.106027 2.306784 8 H 2.176498 3.216998 2.125964 1.111982 2.930760 9 C 2.667427 2.145531 2.822307 3.043128 2.627814 10 H 2.502226 2.286449 3.487904 3.239922 2.058531 11 C 3.141755 2.941311 2.112232 2.779767 3.274490 12 H 3.494041 3.709303 2.344775 2.797964 3.485063 13 H 3.526260 3.796934 1.090168 2.209119 4.142695 14 H 2.213129 1.087854 3.786775 3.510373 2.518080 15 C 2.934348 2.400149 1.391810 2.498985 3.835557 16 H 4.017987 3.381868 2.162176 3.469906 4.915516 17 C 2.521124 1.386294 2.392590 2.884110 3.392989 18 H 3.490573 2.154607 3.375282 3.968340 4.305243 19 O 4.359261 3.801696 2.872756 3.965344 4.603774 20 O 3.806120 2.790142 3.763185 4.284170 3.855589 21 C 4.607206 3.618898 3.680774 4.657900 4.853329 22 H 4.721005 3.557217 3.665472 4.772652 5.185045 23 H 5.597532 4.624356 4.691759 5.659433 5.723551 6 7 8 9 10 6 H 0.000000 7 H 2.851420 0.000000 8 H 2.286173 1.762136 0.000000 9 C 3.725452 3.288847 4.114268 0.000000 10 H 3.472980 3.336751 4.289486 1.070226 0.000000 11 C 4.231049 2.873538 3.819040 1.396184 2.259924 12 H 4.554462 2.500268 3.782450 2.246076 2.811576 13 H 4.261217 2.495775 2.589187 3.589983 4.300231 14 H 2.589711 4.215911 4.171102 2.559860 2.405392 15 C 3.558217 3.408925 2.927568 3.011005 3.798546 16 H 4.590792 4.315476 3.767193 3.809394 4.709039 17 C 3.036774 3.856913 3.395902 2.702474 3.286043 18 H 3.876965 4.943103 4.414290 3.373302 3.968264 19 O 5.405721 4.167589 4.896707 2.294138 3.306546 20 O 4.757861 4.654912 5.291721 1.411491 2.072865 21 C 5.585608 5.048414 5.597468 2.300208 3.257685 22 H 5.575934 5.367089 5.570057 2.894718 3.868165 23 H 6.597435 5.942439 6.631437 3.100322 3.928017 11 12 13 14 15 11 C 0.000000 12 H 1.077475 0.000000 13 H 2.523509 2.393240 0.000000 14 H 3.682792 4.498742 4.863683 0.000000 15 C 2.671656 3.324184 2.154142 3.381867 0.000000 16 H 3.298131 3.926488 2.497036 4.273002 1.085805 17 C 3.047985 3.911390 3.386667 2.143650 1.405686 18 H 3.831495 4.790185 4.282650 2.478114 2.160925 19 O 1.412556 2.066387 3.035758 4.457471 2.981708 20 O 2.284264 3.270436 4.487868 2.873798 3.494062 21 C 2.295026 3.236846 4.138652 3.974080 3.301502 22 H 2.897684 3.886007 4.167800 3.938556 2.895694 23 H 3.091374 3.878256 5.038965 4.855817 4.374121 16 17 18 19 20 16 H 0.000000 17 C 2.166703 0.000000 18 H 2.490555 1.087845 0.000000 19 O 3.160971 3.479923 3.956971 0.000000 20 O 4.020726 2.984512 3.206634 2.325510 0.000000 21 C 3.452768 3.269114 3.389933 1.452722 1.455635 22 H 2.819707 2.830517 2.689031 2.086034 2.083345 23 H 4.429760 4.340491 4.362840 2.074302 2.078489 21 22 23 21 C 0.000000 22 H 1.098702 0.000000 23 H 1.095845 1.865021 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 2.056568 0.814109 -0.577671 2 6 0 0.991982 1.340486 0.355736 3 6 0 0.994071 -1.368855 0.220679 4 6 0 2.100490 -0.726561 -0.586035 5 1 0 1.903007 1.197523 -1.603738 6 1 0 3.038048 1.217196 -0.252969 7 1 0 2.104385 -1.100336 -1.626983 8 1 0 3.065452 -1.066510 -0.150389 9 6 0 -0.582482 0.666112 -0.936388 10 1 0 -0.148934 1.360651 -1.625616 11 6 0 -0.658063 -0.728004 -0.928792 12 1 0 -0.371851 -1.441470 -1.683777 13 1 0 0.886896 -2.445457 0.086862 14 1 0 0.811391 2.412388 0.312822 15 6 0 0.612400 -0.776573 1.420955 16 1 0 0.142360 -1.358449 2.208010 17 6 0 0.618152 0.627667 1.484431 18 1 0 0.143770 1.129353 2.325073 19 8 0 -1.829739 -1.133649 -0.252078 20 8 0 -1.719629 1.189035 -0.283889 21 6 0 -2.394171 0.063653 0.346493 22 1 0 -2.156380 0.071308 1.419126 23 1 0 -3.456886 0.108502 0.082861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9582179 1.0769059 0.9904461 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1682836073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.010496 -0.001484 0.003500 Ang= -1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.398642110827E-02 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000321413 0.000887509 0.003130264 2 6 -0.000576670 0.000590250 -0.001707450 3 6 -0.000011597 0.000638970 0.002732532 4 6 -0.000127649 0.002100736 -0.002949497 5 1 -0.001149972 -0.000779781 -0.000464087 6 1 -0.000100876 0.000358696 0.000260727 7 1 0.000591002 0.000193284 0.000172949 8 1 0.000075054 -0.000021858 0.000106839 9 6 0.004848768 -0.007357641 0.001876749 10 1 0.003611889 -0.000891776 -0.004052830 11 6 -0.007785756 0.006248946 -0.004429781 12 1 0.000538184 0.000429603 0.001498997 13 1 0.001108279 -0.000530500 -0.000852549 14 1 -0.000343845 -0.000948435 -0.000625048 15 6 0.000557350 0.000250715 0.000064664 16 1 -0.000837306 0.000118428 0.000205919 17 6 0.003144998 0.000931257 0.002618227 18 1 -0.001373326 -0.000351980 0.000242889 19 8 -0.003156750 -0.000734781 0.001332771 20 8 0.000354759 0.000097053 0.001436490 21 6 0.000526752 -0.001247415 -0.000085998 22 1 0.000561027 0.000279489 0.000055804 23 1 -0.000132903 -0.000260769 -0.000568579 ------------------------------------------------------------------- Cartesian Forces: Max 0.007785756 RMS 0.002130219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005184777 RMS 0.001134292 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07652 -0.00065 0.00254 0.00642 0.00900 Eigenvalues --- 0.01117 0.01144 0.01452 0.01757 0.01991 Eigenvalues --- 0.02205 0.02371 0.02571 0.02676 0.02894 Eigenvalues --- 0.03028 0.03370 0.03718 0.03828 0.03879 Eigenvalues --- 0.04310 0.04499 0.05062 0.05972 0.06170 Eigenvalues --- 0.06628 0.06875 0.07010 0.07456 0.07547 Eigenvalues --- 0.08196 0.08421 0.08820 0.09097 0.09230 Eigenvalues --- 0.09556 0.10404 0.10907 0.15051 0.22070 Eigenvalues --- 0.24096 0.24330 0.25294 0.25360 0.25452 Eigenvalues --- 0.25481 0.25718 0.26360 0.26496 0.26708 Eigenvalues --- 0.27198 0.27721 0.29703 0.30567 0.33496 Eigenvalues --- 0.33721 0.34338 0.37310 0.39950 0.51337 Eigenvalues --- 0.55735 0.61434 1.00138 Eigenvectors required to have negative eigenvalues: R5 R9 R20 D63 D65 1 0.59808 0.58354 0.14549 -0.14074 0.13799 D28 D53 D3 R7 D40 1 0.12624 -0.11707 -0.11688 -0.11477 0.11043 RFO step: Lambda0=9.976563539D-06 Lambda=-3.78561653D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.688 Iteration 1 RMS(Cart)= 0.05132753 RMS(Int)= 0.00176607 Iteration 2 RMS(Cart)= 0.00194013 RMS(Int)= 0.00072205 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00072205 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85447 0.00093 0.00000 -0.00844 -0.00863 2.84583 R2 2.91267 0.00163 0.00000 -0.00286 -0.00395 2.90872 R3 2.09018 0.00052 0.00000 0.00258 0.00258 2.09276 R4 2.09684 0.00003 0.00000 -0.00059 -0.00059 2.09625 R5 4.05447 0.00294 0.00000 0.17840 0.17873 4.23320 R6 2.05575 0.00091 0.00000 0.00069 0.00069 2.05643 R7 2.61972 0.00300 0.00000 0.00172 0.00133 2.62105 R8 2.85811 -0.00001 0.00000 0.00099 0.00038 2.85849 R9 3.99154 -0.00237 0.00000 -0.12441 -0.12378 3.86776 R10 2.06012 -0.00034 0.00000 -0.00104 -0.00104 2.05908 R11 2.63014 0.00025 0.00000 0.00231 0.00222 2.63236 R12 2.09009 -0.00009 0.00000 -0.00191 -0.00191 2.08817 R13 2.10134 -0.00003 0.00000 0.00357 0.00357 2.10492 R14 2.02243 0.00179 0.00000 0.00220 0.00220 2.02463 R15 2.63841 0.00518 0.00000 0.00193 0.00374 2.64214 R16 2.66733 0.00019 0.00000 -0.01539 -0.01498 2.65235 R17 2.03613 -0.00088 0.00000 -0.00066 -0.00066 2.03548 R18 2.66934 -0.00139 0.00000 0.01831 0.01802 2.68737 R19 2.05187 -0.00015 0.00000 -0.00281 -0.00281 2.04906 R20 2.65636 0.00012 0.00000 0.00170 0.00118 2.65755 R21 2.05573 -0.00024 0.00000 -0.00084 -0.00084 2.05489 R22 2.74525 0.00163 0.00000 -0.00390 -0.00426 2.74099 R23 2.75075 -0.00025 0.00000 0.00123 0.00131 2.75206 R24 2.07625 -0.00008 0.00000 -0.00077 -0.00077 2.07547 R25 2.07085 0.00002 0.00000 0.00082 0.00082 2.07167 A1 1.95171 0.00066 0.00000 -0.01043 -0.01129 1.94041 A2 1.93328 -0.00045 0.00000 -0.00298 -0.00266 1.93062 A3 1.89229 0.00034 0.00000 0.00922 0.00946 1.90175 A4 1.92348 0.00018 0.00000 0.00811 0.00792 1.93141 A5 1.91718 -0.00062 0.00000 -0.00091 -0.00019 1.91700 A6 1.84247 -0.00016 0.00000 -0.00249 -0.00263 1.83984 A7 1.60632 0.00086 0.00000 -0.00033 -0.00049 1.60583 A8 2.02193 0.00078 0.00000 0.00710 0.00641 2.02834 A9 2.11062 -0.00119 0.00000 0.00847 0.00874 2.11936 A10 1.73567 -0.00071 0.00000 -0.03592 -0.03531 1.70036 A11 1.70200 0.00064 0.00000 -0.00845 -0.00892 1.69308 A12 2.08748 0.00010 0.00000 0.00130 0.00060 2.08809 A13 1.72448 -0.00065 0.00000 0.04346 0.04327 1.76775 A14 2.01068 -0.00015 0.00000 0.00592 0.00646 2.01714 A15 2.07131 0.00068 0.00000 -0.01618 -0.01623 2.05507 A16 1.72736 -0.00015 0.00000 -0.05352 -0.05309 1.67428 A17 1.69683 0.00023 0.00000 0.00587 0.00598 1.70281 A18 2.09341 -0.00026 0.00000 0.01244 0.01202 2.10543 A19 1.98314 -0.00050 0.00000 0.00257 0.00080 1.98394 A20 1.92092 0.00038 0.00000 0.00813 0.00828 1.92919 A21 1.90518 0.00015 0.00000 -0.00756 -0.00679 1.89839 A22 1.94020 0.00037 0.00000 0.00941 0.00990 1.95010 A23 1.87133 -0.00048 0.00000 -0.01224 -0.01177 1.85956 A24 1.83626 0.00008 0.00000 -0.00166 -0.00185 1.83441 A25 1.45714 0.00404 0.00000 0.09008 0.08936 1.54650 A26 1.92869 -0.00439 0.00000 -0.09512 -0.09394 1.83474 A27 1.76844 0.00093 0.00000 -0.02332 -0.02389 1.74454 A28 2.30964 -0.00115 0.00000 -0.01113 -0.00935 2.30029 A29 1.96454 -0.00042 0.00000 -0.00266 -0.00240 1.96214 A30 1.90054 0.00133 0.00000 0.02635 0.02397 1.92451 A31 1.83752 0.00359 0.00000 0.08333 0.08348 1.92100 A32 1.54344 -0.00142 0.00000 0.00698 0.00329 1.54673 A33 1.87649 -0.00178 0.00000 -0.05687 -0.05668 1.81981 A34 2.26919 0.00132 0.00000 0.03124 0.02833 2.29752 A35 1.91161 -0.00235 0.00000 -0.02878 -0.02736 1.88425 A36 1.94536 0.00073 0.00000 -0.02895 -0.02878 1.91658 A37 2.11270 -0.00005 0.00000 0.00481 0.00494 2.11764 A38 2.05209 0.00023 0.00000 -0.01360 -0.01398 2.03811 A39 2.09946 -0.00014 0.00000 0.01202 0.01213 2.11160 A40 2.06917 0.00003 0.00000 0.00557 0.00476 2.07393 A41 2.10555 -0.00040 0.00000 -0.00624 -0.00612 2.09943 A42 2.08726 0.00052 0.00000 0.00730 0.00744 2.09471 A43 1.85771 0.00143 0.00000 0.01396 0.01334 1.87104 A44 1.86200 -0.00088 0.00000 -0.00281 -0.00190 1.86010 A45 1.85324 0.00066 0.00000 -0.00101 -0.00125 1.85199 A46 1.90066 -0.00049 0.00000 0.00140 0.00166 1.90232 A47 1.88746 0.00017 0.00000 0.00231 0.00215 1.88961 A48 1.89348 0.00032 0.00000 0.00144 0.00158 1.89505 A49 1.88974 -0.00061 0.00000 -0.00278 -0.00281 1.88694 A50 2.03138 0.00002 0.00000 -0.00139 -0.00140 2.02998 D1 -1.23039 -0.00054 0.00000 -0.04229 -0.04124 -1.27163 D2 -3.00225 -0.00029 0.00000 -0.00288 -0.00225 -3.00449 D3 0.51520 0.00057 0.00000 -0.05121 -0.05082 0.46437 D4 0.92255 -0.00017 0.00000 -0.04145 -0.04097 0.88158 D5 -0.84930 0.00009 0.00000 -0.00203 -0.00198 -0.85128 D6 2.66814 0.00094 0.00000 -0.05037 -0.05056 2.61758 D7 2.93651 -0.00041 0.00000 -0.04075 -0.04014 2.89637 D8 1.16465 -0.00016 0.00000 -0.00133 -0.00115 1.16351 D9 -1.60109 0.00069 0.00000 -0.04966 -0.04972 -1.65081 D10 0.10113 -0.00111 0.00000 0.08279 0.08275 0.18388 D11 2.28976 -0.00069 0.00000 0.10371 0.10333 2.39309 D12 -1.98638 -0.00029 0.00000 0.10196 0.10182 -1.88457 D13 -2.05734 -0.00112 0.00000 0.08813 0.08847 -1.96888 D14 0.13128 -0.00070 0.00000 0.10906 0.10904 0.24033 D15 2.13833 -0.00030 0.00000 0.10730 0.10753 2.24586 D16 2.20295 -0.00067 0.00000 0.08698 0.08716 2.29011 D17 -1.89161 -0.00024 0.00000 0.10791 0.10774 -1.78387 D18 0.11544 0.00015 0.00000 0.10615 0.10622 0.22166 D19 -1.09672 -0.00137 0.00000 -0.00870 -0.00780 -1.10452 D20 1.22316 -0.00182 0.00000 -0.00258 -0.00360 1.21956 D21 -3.04754 -0.00159 0.00000 -0.02230 -0.02094 -3.06848 D22 0.93880 -0.00048 0.00000 -0.00594 -0.00540 0.93339 D23 -3.02450 -0.00094 0.00000 0.00018 -0.00120 -3.02571 D24 -1.01203 -0.00070 0.00000 -0.01954 -0.01854 -1.03056 D25 3.06477 -0.00038 0.00000 -0.01621 -0.01551 3.04925 D26 -0.89853 -0.00084 0.00000 -0.01009 -0.01132 -0.90985 D27 1.11395 -0.00060 0.00000 -0.02981 -0.02865 1.08530 D28 -0.60710 -0.00010 0.00000 0.00175 0.00179 -0.60530 D29 2.75516 -0.00093 0.00000 -0.03324 -0.03299 2.72217 D30 1.08483 0.00106 0.00000 -0.00213 -0.00260 1.08222 D31 -1.83610 0.00023 0.00000 -0.03712 -0.03739 -1.87349 D32 2.92422 0.00065 0.00000 -0.04967 -0.04971 2.87451 D33 0.00329 -0.00017 0.00000 -0.08466 -0.08450 -0.08120 D34 1.13285 0.00050 0.00000 -0.05262 -0.05352 1.07933 D35 -1.04546 0.00008 0.00000 -0.07304 -0.07341 -1.11887 D36 -3.04368 0.00005 0.00000 -0.06900 -0.06957 -3.11324 D37 2.95354 -0.00005 0.00000 -0.08915 -0.08952 2.86402 D38 0.77523 -0.00047 0.00000 -0.10957 -0.10940 0.66582 D39 -1.22299 -0.00050 0.00000 -0.10552 -0.10557 -1.32856 D40 -0.66973 0.00042 0.00000 -0.08087 -0.08128 -0.75101 D41 -2.84804 0.00000 0.00000 -0.10129 -0.10116 -2.94920 D42 1.43693 -0.00002 0.00000 -0.09725 -0.09732 1.33961 D43 -1.01014 -0.00136 0.00000 0.01973 0.01825 -0.99189 D44 1.28059 0.00028 0.00000 0.07203 0.07200 1.35259 D45 -3.04723 0.00040 0.00000 0.03826 0.03828 -3.00895 D46 -3.05972 -0.00100 0.00000 0.01604 0.01535 -3.04437 D47 -0.76899 0.00064 0.00000 0.06835 0.06910 -0.69990 D48 1.18637 0.00077 0.00000 0.03457 0.03538 1.22176 D49 1.09480 -0.00075 0.00000 0.01478 0.01396 1.10877 D50 -2.89765 0.00089 0.00000 0.06709 0.06771 -2.82994 D51 -0.94229 0.00102 0.00000 0.03332 0.03399 -0.90829 D52 -2.71214 0.00039 0.00000 0.04760 0.04737 -2.66477 D53 0.63670 0.00019 0.00000 0.02875 0.02861 0.66531 D54 1.75254 0.00083 0.00000 -0.00244 -0.00218 1.75036 D55 -1.18180 0.00062 0.00000 -0.02129 -0.02094 -1.20275 D56 -0.07546 0.00093 0.00000 0.05393 0.05394 -0.02152 D57 -3.00980 0.00073 0.00000 0.03509 0.03518 -2.97463 D58 -0.10345 0.00123 0.00000 0.00528 0.00601 -0.09743 D59 -1.86782 -0.00067 0.00000 -0.09393 -0.09510 -1.96292 D60 1.90955 -0.00007 0.00000 -0.03077 -0.03098 1.87857 D61 1.64519 0.00214 0.00000 0.03613 0.03755 1.68274 D62 -0.11918 0.00024 0.00000 -0.06309 -0.06357 -0.18274 D63 -2.62500 0.00084 0.00000 0.00008 0.00056 -2.62444 D64 -2.03136 0.00165 0.00000 0.06696 0.06819 -1.96317 D65 2.48746 -0.00025 0.00000 -0.03225 -0.03293 2.45453 D66 -0.01836 0.00035 0.00000 0.03091 0.03120 0.01284 D67 -1.85780 0.00330 0.00000 0.06928 0.06859 -1.78921 D68 2.89666 -0.00143 0.00000 -0.01966 -0.01924 2.87742 D69 0.17544 -0.00067 0.00000 -0.03888 -0.03930 0.13614 D70 1.84147 0.00221 0.00000 0.04231 0.04360 1.88507 D71 -0.14649 0.00011 0.00000 -0.01105 -0.01111 -0.15761 D72 -2.77754 0.00011 0.00000 0.01582 0.01549 -2.76205 D73 0.00708 0.00019 0.00000 0.00445 0.00442 0.01150 D74 2.93037 0.00089 0.00000 0.03732 0.03736 2.96773 D75 -2.92891 -0.00003 0.00000 -0.01338 -0.01339 -2.94230 D76 -0.00562 0.00067 0.00000 0.01948 0.01955 0.01393 D77 0.24889 -0.00017 0.00000 -0.01218 -0.01199 0.23690 D78 -1.78684 -0.00065 0.00000 -0.01402 -0.01399 -1.80083 D79 2.27382 -0.00047 0.00000 -0.01479 -0.01483 2.25899 D80 -0.26076 0.00080 0.00000 0.03348 0.03301 -0.22775 D81 1.77979 0.00074 0.00000 0.03529 0.03507 1.81486 D82 -2.28414 0.00057 0.00000 0.03265 0.03250 -2.25164 Item Value Threshold Converged? Maximum Force 0.005185 0.000450 NO RMS Force 0.001134 0.000300 NO Maximum Displacement 0.228128 0.001800 NO RMS Displacement 0.051422 0.001200 NO Predicted change in Energy=-2.044328D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129408 0.015474 -0.048433 2 6 0 0.924995 -0.526384 0.880282 3 6 0 0.973215 2.173347 0.760714 4 6 0 -0.181714 1.552844 0.006253 5 1 0 0.047370 -0.332879 -1.084686 6 1 0 -1.114481 -0.405166 0.240035 7 1 0 -0.279377 1.973777 -1.010769 8 1 0 -1.110414 1.861157 0.538392 9 6 0 2.577335 0.165294 -0.464877 10 1 0 2.208694 -0.502136 -1.217550 11 6 0 2.565575 1.560151 -0.369542 12 1 0 2.317453 2.324450 -1.086820 13 1 0 1.123103 3.240108 0.596950 14 1 0 1.124442 -1.593890 0.810501 15 6 0 1.359259 1.578171 1.959522 16 1 0 1.833540 2.152845 2.747274 17 6 0 1.322474 0.173247 2.010012 18 1 0 1.762401 -0.352468 2.854126 19 8 0 3.704113 1.957769 0.384102 20 8 0 3.683998 -0.359548 0.220565 21 6 0 4.298260 0.753135 0.931555 22 1 0 4.035534 0.676509 1.995204 23 1 0 5.368626 0.759678 0.694700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505951 0.000000 3 C 2.554783 2.702808 0.000000 4 C 1.539231 2.512353 1.512646 0.000000 5 H 1.107440 2.160734 3.247132 2.190566 0.000000 6 H 1.109288 2.141045 3.358320 2.181401 1.763522 7 H 2.187129 3.358183 2.178754 1.105014 2.330856 8 H 2.171009 3.155968 2.118585 1.113873 2.964564 9 C 2.742687 2.240110 2.847376 3.124037 2.651992 10 H 2.664860 2.459547 3.549387 3.381521 2.172008 11 C 3.122831 2.933802 2.046729 2.772882 3.230534 12 H 3.520902 3.733053 2.289802 2.834787 3.494950 13 H 3.519029 3.782325 1.089616 2.213217 4.092840 14 H 2.213586 1.088218 3.770601 3.500685 2.518327 15 C 2.947886 2.404683 1.392984 2.488071 3.826274 16 H 4.029577 3.389599 2.164947 3.454626 4.904400 17 C 2.523895 1.386997 2.383931 2.860230 3.385145 18 H 3.484131 2.151175 3.374156 3.939565 4.296040 19 O 4.319199 3.760413 2.765160 3.925096 4.558089 20 O 3.841233 2.841682 3.749088 4.318205 3.863865 21 C 4.594427 3.608145 3.619684 4.643908 4.828531 22 H 4.686167 3.516454 3.625229 4.744372 5.139069 23 H 5.597720 4.629714 4.617624 5.648836 5.716263 6 7 8 9 10 6 H 0.000000 7 H 2.814477 0.000000 8 H 2.285881 1.761592 0.000000 9 C 3.801556 3.424823 4.181147 0.000000 10 H 3.630076 3.516163 4.436774 1.071390 0.000000 11 C 4.216263 2.945507 3.798401 1.398161 2.258209 12 H 4.581432 2.621503 3.821810 2.261925 2.831696 13 H 4.292108 2.480988 2.625554 3.563249 4.298291 14 H 2.598321 4.244524 4.123831 2.613851 2.545687 15 C 3.606889 3.415298 2.863385 3.059026 3.891402 16 H 4.639018 4.315016 3.692033 3.849870 4.786386 17 C 3.066941 3.864317 3.306607 2.774853 3.414481 18 H 3.887505 4.951534 4.303002 3.456584 4.098796 19 O 5.368711 4.220676 4.817967 2.281088 3.294343 20 O 4.798735 4.761190 5.293291 1.403564 2.065194 21 C 5.578317 5.120288 5.534984 2.292850 3.249714 22 H 5.547368 5.416385 5.477816 2.905113 3.879218 23 H 6.602595 6.023504 6.573861 3.080457 3.903081 11 12 13 14 15 11 C 0.000000 12 H 1.077128 0.000000 13 H 2.416007 2.258315 0.000000 14 H 3.662970 4.514033 4.838713 0.000000 15 C 2.622988 3.279523 2.162037 3.381917 0.000000 16 H 3.256026 3.868320 2.512121 4.276907 1.084318 17 C 3.021768 3.899747 3.382622 2.144952 1.406313 18 H 3.833437 4.796356 4.290705 2.474778 2.165689 19 O 1.422092 2.054481 2.889863 4.410306 2.850330 20 O 2.298769 3.283374 4.433663 2.902232 3.490436 21 C 2.312212 3.235191 4.047050 3.949215 3.221045 22 H 2.921237 3.894404 4.124246 3.877201 2.824308 23 H 3.103299 3.864192 4.917983 4.854461 4.283076 16 17 18 19 20 16 H 0.000000 17 C 2.173374 0.000000 18 H 2.508599 1.087401 0.000000 19 O 3.020212 3.391210 3.899802 0.000000 20 O 4.015044 3.010446 3.260097 2.323168 0.000000 21 C 3.366136 3.217863 3.368860 1.450469 1.456327 22 H 2.755713 2.759381 2.638877 2.084974 2.084787 23 H 4.318659 4.294799 4.347971 2.074247 2.077364 21 22 23 21 C 0.000000 22 H 1.098292 0.000000 23 H 1.096279 1.864233 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 2.066469 0.850332 -0.521514 2 6 0 1.003588 1.321988 0.435415 3 6 0 0.964404 -1.362463 0.123393 4 6 0 2.123008 -0.686890 -0.576132 5 1 0 1.896315 1.271229 -1.531621 6 1 0 3.048105 1.251783 -0.196326 7 1 0 2.229467 -1.034010 -1.619794 8 1 0 3.048671 -1.030045 -0.060277 9 6 0 -0.636653 0.723859 -0.968132 10 1 0 -0.264467 1.444158 -1.668505 11 6 0 -0.621389 -0.674212 -0.972358 12 1 0 -0.365658 -1.384816 -1.740374 13 1 0 0.818953 -2.415205 -0.117112 14 1 0 0.801442 2.391254 0.440374 15 6 0 0.567703 -0.855220 1.358600 16 1 0 0.089340 -1.485762 2.099768 17 6 0 0.599872 0.542619 1.509361 18 1 0 0.152123 1.005729 2.385426 19 8 0 -1.764269 -1.127369 -0.257639 20 8 0 -1.749939 1.195754 -0.255460 21 6 0 -2.366086 0.033696 0.369739 22 1 0 -2.111473 0.034957 1.438110 23 1 0 -3.434645 0.041397 0.124894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9608009 1.0839984 0.9973292 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4841181187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999723 -0.023248 0.002252 -0.002985 Ang= -2.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.394576535530E-02 A.U. after 16 cycles NFock= 15 Conv=0.10D-07 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003342777 0.000736209 0.000843493 2 6 0.002934772 -0.001993273 -0.001467931 3 6 0.001916979 0.000585180 -0.000977342 4 6 -0.002567145 0.003541167 -0.003039761 5 1 -0.001172227 -0.000055814 -0.000013489 6 1 0.000100934 0.000082750 0.000573596 7 1 0.001448869 -0.000185725 -0.000025798 8 1 -0.000083822 0.000096469 -0.000515352 9 6 -0.003719154 -0.003591548 0.000883984 10 1 -0.000246960 -0.000903193 0.001185643 11 6 0.001306733 0.003911094 -0.001147634 12 1 -0.000251683 -0.001597206 -0.001763569 13 1 -0.001560626 0.000999309 0.001645730 14 1 -0.001207336 -0.000264717 -0.000349001 15 6 -0.001778315 -0.001874516 0.002175881 16 1 0.000123136 -0.000257662 0.000150985 17 6 0.000849003 -0.001445982 0.000934900 18 1 0.000226680 0.000264877 -0.000057715 19 8 -0.000579813 0.000884571 0.000802926 20 8 -0.000140340 0.000922389 0.001255873 21 6 0.000638726 0.000051487 -0.000705388 22 1 0.000537822 -0.000065906 0.000105411 23 1 -0.000119011 0.000160039 -0.000495443 ------------------------------------------------------------------- Cartesian Forces: Max 0.003911094 RMS 0.001461184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003393557 RMS 0.000802752 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07644 -0.00047 0.00386 0.00638 0.00882 Eigenvalues --- 0.01113 0.01289 0.01451 0.01760 0.02136 Eigenvalues --- 0.02201 0.02376 0.02572 0.02682 0.02997 Eigenvalues --- 0.03076 0.03369 0.03749 0.03870 0.03881 Eigenvalues --- 0.04405 0.04558 0.05741 0.05978 0.06169 Eigenvalues --- 0.06623 0.06899 0.07008 0.07460 0.07551 Eigenvalues --- 0.08199 0.08431 0.08988 0.09098 0.09305 Eigenvalues --- 0.09564 0.10491 0.10962 0.15033 0.22090 Eigenvalues --- 0.24093 0.24311 0.25295 0.25364 0.25455 Eigenvalues --- 0.25481 0.25718 0.26359 0.26505 0.26710 Eigenvalues --- 0.27205 0.27728 0.29709 0.30558 0.33498 Eigenvalues --- 0.33725 0.34278 0.37277 0.39981 0.51345 Eigenvalues --- 0.55798 0.61473 1.00223 Eigenvectors required to have negative eigenvalues: R5 R9 R20 D63 D65 1 -0.59094 -0.58964 -0.14609 0.14062 -0.13943 D28 D53 D3 R7 D40 1 -0.12720 0.11651 0.11536 0.11487 -0.11246 RFO step: Lambda0=1.767010167D-05 Lambda=-2.76870551D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06912785 RMS(Int)= 0.01568703 Iteration 2 RMS(Cart)= 0.01347256 RMS(Int)= 0.00141593 Iteration 3 RMS(Cart)= 0.00024522 RMS(Int)= 0.00139407 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00139407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84583 0.00036 0.00000 0.00313 0.00336 2.84920 R2 2.90872 0.00165 0.00000 0.00313 0.00288 2.91160 R3 2.09276 -0.00016 0.00000 -0.00229 -0.00229 2.09047 R4 2.09625 0.00003 0.00000 0.00490 0.00490 2.10115 R5 4.23320 -0.00304 0.00000 -0.15161 -0.15138 4.08181 R6 2.05643 0.00006 0.00000 0.00131 0.00131 2.05774 R7 2.62105 0.00053 0.00000 0.00440 0.00431 2.62536 R8 2.85849 0.00019 0.00000 -0.00230 -0.00272 2.85577 R9 3.86776 0.00100 0.00000 0.14860 0.14874 4.01650 R10 2.05908 0.00052 0.00000 -0.00064 -0.00064 2.05843 R11 2.63236 0.00339 0.00000 -0.00862 -0.00889 2.62347 R12 2.08817 -0.00018 0.00000 0.00225 0.00225 2.09042 R13 2.10492 -0.00015 0.00000 -0.00597 -0.00597 2.09895 R14 2.02463 -0.00019 0.00000 0.00323 0.00323 2.02786 R15 2.64214 0.00308 0.00000 0.00125 0.00161 2.64375 R16 2.65235 0.00039 0.00000 0.01314 0.01310 2.66545 R17 2.03548 0.00010 0.00000 -0.00553 -0.00553 2.02995 R18 2.68737 0.00012 0.00000 -0.01681 -0.01695 2.67042 R19 2.04906 0.00003 0.00000 0.00316 0.00316 2.05223 R20 2.65755 0.00110 0.00000 0.00234 0.00196 2.65951 R21 2.05489 -0.00008 0.00000 -0.00250 -0.00250 2.05239 R22 2.74099 0.00002 0.00000 0.00465 0.00484 2.74583 R23 2.75206 0.00026 0.00000 -0.00516 -0.00492 2.74714 R24 2.07547 -0.00002 0.00000 -0.00006 -0.00006 2.07542 R25 2.07167 -0.00001 0.00000 0.00055 0.00055 2.07222 A1 1.94041 0.00187 0.00000 0.03561 0.02812 1.96854 A2 1.93062 -0.00024 0.00000 0.00777 0.00985 1.94047 A3 1.90175 -0.00066 0.00000 -0.02592 -0.02352 1.87823 A4 1.93141 -0.00048 0.00000 -0.00472 -0.00382 1.92759 A5 1.91700 -0.00077 0.00000 -0.01366 -0.01032 1.90667 A6 1.83984 0.00017 0.00000 -0.00200 -0.00318 1.83666 A7 1.60583 -0.00200 0.00000 0.06195 0.06019 1.66603 A8 2.02834 0.00035 0.00000 -0.00143 -0.00084 2.02750 A9 2.11936 -0.00041 0.00000 -0.02823 -0.03087 2.08848 A10 1.70036 0.00043 0.00000 -0.00353 -0.00293 1.69742 A11 1.69308 0.00146 0.00000 0.01107 0.01317 1.70624 A12 2.08809 0.00007 0.00000 0.00673 0.00591 2.09400 A13 1.76775 -0.00134 0.00000 -0.07864 -0.07966 1.68809 A14 2.01714 -0.00066 0.00000 -0.00788 -0.00603 2.01111 A15 2.05507 -0.00001 0.00000 0.04729 0.04381 2.09889 A16 1.67428 0.00088 0.00000 0.03822 0.03844 1.71271 A17 1.70281 0.00091 0.00000 -0.02243 -0.01989 1.68292 A18 2.10543 0.00044 0.00000 -0.01027 -0.01074 2.09469 A19 1.98394 -0.00128 0.00000 -0.00918 -0.01717 1.96677 A20 1.92919 0.00106 0.00000 -0.00469 -0.00366 1.92554 A21 1.89839 -0.00018 0.00000 0.00843 0.01184 1.91023 A22 1.95010 -0.00003 0.00000 -0.01726 -0.01481 1.93529 A23 1.85956 0.00047 0.00000 0.01957 0.02184 1.88139 A24 1.83441 0.00003 0.00000 0.00626 0.00518 1.83959 A25 1.54650 -0.00139 0.00000 0.01179 0.01202 1.55852 A26 1.83474 0.00149 0.00000 0.03375 0.03268 1.86742 A27 1.74454 0.00030 0.00000 0.00608 0.00720 1.75174 A28 2.30029 0.00061 0.00000 -0.00021 -0.00157 2.29872 A29 1.96214 0.00034 0.00000 -0.01037 -0.01068 1.95145 A30 1.92451 -0.00109 0.00000 -0.01485 -0.01489 1.90962 A31 1.92100 -0.00129 0.00000 -0.02771 -0.02885 1.89215 A32 1.54673 0.00086 0.00000 -0.03579 -0.03519 1.51154 A33 1.81981 0.00075 0.00000 -0.00073 -0.00007 1.81975 A34 2.29752 -0.00026 0.00000 0.00433 0.00196 2.29948 A35 1.88425 0.00008 0.00000 0.01721 0.01733 1.90158 A36 1.91658 0.00010 0.00000 0.02331 0.02275 1.93933 A37 2.11764 0.00006 0.00000 -0.00830 -0.00787 2.10978 A38 2.03811 0.00050 0.00000 0.01905 0.01795 2.05607 A39 2.11160 -0.00060 0.00000 -0.01229 -0.01149 2.10011 A40 2.07393 -0.00029 0.00000 -0.01250 -0.01348 2.06045 A41 2.09943 0.00038 0.00000 0.00717 0.00767 2.10710 A42 2.09471 -0.00005 0.00000 0.00421 0.00485 2.09956 A43 1.87104 0.00020 0.00000 -0.00160 -0.00226 1.86879 A44 1.86010 0.00065 0.00000 0.00580 0.00543 1.86553 A45 1.85199 0.00030 0.00000 0.00418 0.00420 1.85619 A46 1.90232 0.00015 0.00000 -0.00519 -0.00533 1.89699 A47 1.88961 -0.00034 0.00000 -0.00155 -0.00142 1.88819 A48 1.89505 -0.00010 0.00000 0.00253 0.00244 1.89750 A49 1.88694 0.00003 0.00000 0.00010 0.00018 1.88712 A50 2.02998 -0.00001 0.00000 0.00039 0.00039 2.03036 D1 -1.27163 -0.00061 0.00000 0.11387 0.11582 -1.15581 D2 -3.00449 -0.00012 0.00000 0.08673 0.08847 -2.91602 D3 0.46437 -0.00019 0.00000 0.16179 0.16269 0.62706 D4 0.88158 -0.00008 0.00000 0.13847 0.13880 1.02038 D5 -0.85128 0.00041 0.00000 0.11133 0.11146 -0.73983 D6 2.61758 0.00034 0.00000 0.18639 0.18568 2.80326 D7 2.89637 -0.00040 0.00000 0.12538 0.12678 3.02315 D8 1.16351 0.00009 0.00000 0.09824 0.09944 1.26294 D9 -1.65081 0.00002 0.00000 0.17330 0.17366 -1.47716 D10 0.18388 -0.00013 0.00000 -0.22981 -0.22987 -0.04599 D11 2.39309 -0.00031 0.00000 -0.26421 -0.26557 2.12752 D12 -1.88457 0.00021 0.00000 -0.25445 -0.25457 -2.13914 D13 -1.96888 -0.00080 0.00000 -0.26158 -0.26033 -2.22921 D14 0.24033 -0.00098 0.00000 -0.29598 -0.29603 -0.05570 D15 2.24586 -0.00046 0.00000 -0.28623 -0.28503 1.96083 D16 2.29011 -0.00026 0.00000 -0.24826 -0.24824 2.04187 D17 -1.78387 -0.00044 0.00000 -0.28266 -0.28394 -2.06781 D18 0.22166 0.00008 0.00000 -0.27290 -0.27294 -0.05127 D19 -1.10452 -0.00086 0.00000 -0.04323 -0.04433 -1.14885 D20 1.21956 -0.00037 0.00000 -0.03191 -0.03336 1.18620 D21 -3.06848 -0.00097 0.00000 -0.03509 -0.03609 -3.10457 D22 0.93339 -0.00079 0.00000 -0.03491 -0.03488 0.89851 D23 -3.02571 -0.00030 0.00000 -0.02360 -0.02391 -3.04962 D24 -1.03056 -0.00090 0.00000 -0.02677 -0.02664 -1.05720 D25 3.04925 -0.00028 0.00000 -0.02623 -0.02642 3.02284 D26 -0.90985 0.00021 0.00000 -0.01492 -0.01544 -0.92529 D27 1.08530 -0.00040 0.00000 -0.01810 -0.01817 1.06712 D28 -0.60530 0.00093 0.00000 -0.02130 -0.01883 -0.62414 D29 2.72217 0.00074 0.00000 -0.01491 -0.01358 2.70859 D30 1.08222 -0.00060 0.00000 0.05376 0.05361 1.13583 D31 -1.87349 -0.00079 0.00000 0.06015 0.05886 -1.81463 D32 2.87451 0.00081 0.00000 0.05807 0.05983 2.93434 D33 -0.08120 0.00062 0.00000 0.06445 0.06508 -0.01612 D34 1.07933 0.00100 0.00000 0.13214 0.12929 1.20861 D35 -1.11887 0.00062 0.00000 0.16029 0.15933 -0.95953 D36 -3.11324 0.00033 0.00000 0.15039 0.14838 -2.96487 D37 2.86402 0.00110 0.00000 0.13178 0.13000 2.99401 D38 0.66582 0.00072 0.00000 0.15992 0.16004 0.82587 D39 -1.32856 0.00043 0.00000 0.15002 0.14909 -1.17947 D40 -0.75101 0.00073 0.00000 0.18926 0.18831 -0.56270 D41 -2.94920 0.00036 0.00000 0.21740 0.21836 -2.73084 D42 1.33961 0.00007 0.00000 0.20750 0.20740 1.54701 D43 -0.99189 -0.00123 0.00000 -0.04480 -0.04405 -1.03594 D44 1.35259 -0.00152 0.00000 -0.06637 -0.06545 1.28713 D45 -3.00895 -0.00113 0.00000 -0.05170 -0.05096 -3.05990 D46 -3.04437 -0.00049 0.00000 -0.02984 -0.02954 -3.07391 D47 -0.69990 -0.00078 0.00000 -0.05141 -0.05094 -0.75084 D48 1.22176 -0.00039 0.00000 -0.03674 -0.03645 1.18531 D49 1.10877 -0.00132 0.00000 -0.02313 -0.02255 1.08622 D50 -2.82994 -0.00161 0.00000 -0.04470 -0.04395 -2.87390 D51 -0.90829 -0.00123 0.00000 -0.03003 -0.02945 -0.93775 D52 -2.66477 -0.00011 0.00000 -0.04741 -0.04928 -2.71404 D53 0.66531 0.00017 0.00000 -0.03710 -0.03999 0.62532 D54 1.75036 0.00092 0.00000 0.04359 0.04456 1.79492 D55 -1.20275 0.00121 0.00000 0.05391 0.05384 -1.14890 D56 -0.02152 -0.00081 0.00000 0.01490 0.01415 -0.00737 D57 -2.97463 -0.00053 0.00000 0.02521 0.02343 -2.95119 D58 -0.09743 -0.00014 0.00000 0.00666 0.00714 -0.09030 D59 -1.96292 0.00009 0.00000 0.08593 0.08672 -1.87620 D60 1.87857 0.00014 0.00000 0.00093 0.00134 1.87991 D61 1.68274 -0.00038 0.00000 0.05610 0.05580 1.73854 D62 -0.18274 -0.00015 0.00000 0.13536 0.13539 -0.04736 D63 -2.62444 -0.00010 0.00000 0.05036 0.05000 -2.57443 D64 -1.96317 -0.00074 0.00000 -0.01017 -0.01021 -1.97338 D65 2.45453 -0.00052 0.00000 0.06909 0.06937 2.52391 D66 0.01284 -0.00046 0.00000 -0.01591 -0.01601 -0.00317 D67 -1.78921 -0.00138 0.00000 -0.04568 -0.04511 -1.83432 D68 2.87742 -0.00005 0.00000 -0.05918 -0.05916 2.81826 D69 0.13614 0.00006 0.00000 -0.01010 -0.01037 0.12577 D70 1.88507 -0.00038 0.00000 0.01212 0.01137 1.89645 D71 -0.15761 0.00068 0.00000 0.03642 0.03669 -0.12092 D72 -2.76205 0.00088 0.00000 -0.02099 -0.02122 -2.78327 D73 0.01150 -0.00028 0.00000 -0.02744 -0.02777 -0.01627 D74 2.96773 -0.00004 0.00000 -0.03348 -0.03268 2.93505 D75 -2.94230 -0.00007 0.00000 -0.01760 -0.01894 -2.96124 D76 0.01393 0.00016 0.00000 -0.02364 -0.02385 -0.00992 D77 0.23690 -0.00060 0.00000 -0.04236 -0.04256 0.19435 D78 -1.80083 -0.00071 0.00000 -0.04495 -0.04498 -1.84581 D79 2.25899 -0.00057 0.00000 -0.04087 -0.04091 2.21808 D80 -0.22775 0.00025 0.00000 0.03161 0.03190 -0.19585 D81 1.81486 0.00053 0.00000 0.02900 0.02911 1.84397 D82 -2.25164 0.00047 0.00000 0.03124 0.03134 -2.22030 Item Value Threshold Converged? Maximum Force 0.003394 0.000450 NO RMS Force 0.000803 0.000300 NO Maximum Displacement 0.440991 0.001800 NO RMS Displacement 0.077428 0.001200 NO Predicted change in Energy=-2.487993D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150898 0.028594 -0.007237 2 6 0 0.963902 -0.526892 0.842416 3 6 0 0.919061 2.180995 0.815068 4 6 0 -0.155821 1.568663 -0.052935 5 1 0 -0.118587 -0.388237 -1.031419 6 1 0 -1.111918 -0.328342 0.423253 7 1 0 -0.068272 1.922358 -1.097407 8 1 0 -1.137185 1.946125 0.305030 9 6 0 2.560954 0.160184 -0.439363 10 1 0 2.217136 -0.509213 -1.204372 11 6 0 2.574972 1.557000 -0.362255 12 1 0 2.280159 2.315114 -1.063864 13 1 0 1.048145 3.256931 0.704509 14 1 0 1.157312 -1.593884 0.743191 15 6 0 1.315320 1.550760 1.986865 16 1 0 1.761916 2.115441 2.799925 17 6 0 1.348128 0.143826 1.996801 18 1 0 1.828546 -0.387255 2.813330 19 8 0 3.704795 1.964229 0.382448 20 8 0 3.678523 -0.358490 0.247308 21 6 0 4.319444 0.761151 0.917340 22 1 0 4.099758 0.701562 1.991755 23 1 0 5.379603 0.764867 0.637124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507731 0.000000 3 C 2.540438 2.708397 0.000000 4 C 1.540754 2.539052 1.511208 0.000000 5 H 1.106229 2.168471 3.329742 2.188214 0.000000 6 H 1.111883 2.127004 3.251948 2.177040 1.762488 7 H 2.186696 3.290459 2.167782 1.106204 2.312085 8 H 2.178806 3.289250 2.131537 1.110716 2.876262 9 C 2.749216 2.160001 2.890171 3.084478 2.798434 10 H 2.707389 2.400052 3.605601 3.357723 2.345239 11 C 3.145223 2.896443 2.125441 2.748280 3.389246 12 H 3.500667 3.666529 2.323997 2.741015 3.614297 13 H 3.516595 3.787272 1.089276 2.207601 4.202613 14 H 2.215173 1.088910 3.783073 3.515656 2.496146 15 C 2.905723 2.397894 1.388282 2.515027 3.863398 16 H 3.986721 3.383872 2.157396 3.480731 4.948120 17 C 2.505300 1.389280 2.393878 2.914351 3.406532 18 H 3.470839 2.156759 3.378776 3.997349 4.309689 19 O 4.331848 3.732258 2.827448 3.905175 4.706524 20 O 3.857342 2.784183 3.792884 4.301890 4.006753 21 C 4.623358 3.595042 3.686329 4.649893 4.981452 22 H 4.745201 3.558606 3.700021 4.800268 5.302988 23 H 5.616381 4.605345 4.683323 5.635884 5.860356 6 7 8 9 10 6 H 0.000000 7 H 2.909854 0.000000 8 H 2.277677 1.763510 0.000000 9 C 3.804307 3.232817 4.173720 0.000000 10 H 3.710051 3.338723 4.422493 1.073100 0.000000 11 C 4.214818 2.767792 3.791674 1.399012 2.259744 12 H 4.550337 2.381284 3.699765 2.261099 2.828523 13 H 4.195135 2.504870 2.579431 3.631373 4.381119 14 H 2.617892 4.153771 4.241269 2.538779 2.468347 15 C 3.444908 3.400757 2.999944 3.061354 3.903941 16 H 4.458651 4.309996 3.828571 3.867101 4.809410 17 C 2.958179 3.839725 3.505303 2.721417 3.380702 18 H 3.789758 4.922001 4.531202 3.378775 4.038292 19 O 5.334630 4.053118 4.842633 2.288739 3.293789 20 O 4.793765 4.587919 5.339066 1.410497 2.065368 21 C 5.561547 4.965849 5.617284 2.300889 3.245795 22 H 5.539176 5.329704 5.640883 2.927686 3.901983 23 H 6.586402 5.833329 6.631303 3.077214 3.874995 11 12 13 14 15 11 C 0.000000 12 H 1.074201 0.000000 13 H 2.521696 2.352024 0.000000 14 H 3.627649 4.450449 4.852197 0.000000 15 C 2.665544 3.289696 2.151009 3.385332 0.000000 16 H 3.312445 3.903500 2.490630 4.284248 1.085992 17 C 3.011204 3.866633 3.383996 2.151182 1.407351 18 H 3.797580 4.747566 4.282084 2.488369 2.168490 19 O 1.413124 2.060225 2.971967 4.390897 2.907697 20 O 2.293140 3.289796 4.494350 2.851070 3.500860 21 C 2.305194 3.240162 4.120147 3.946592 3.285137 22 H 2.932253 3.905291 4.183211 3.935222 2.911057 23 H 3.080939 3.860464 4.997644 4.837633 4.354058 16 17 18 19 20 16 H 0.000000 17 C 2.168754 0.000000 18 H 2.503619 1.086079 0.000000 19 O 3.105131 3.387313 3.867684 0.000000 20 O 4.038510 2.956990 3.163496 2.326796 0.000000 21 C 3.452416 3.221032 3.334395 1.453031 1.453725 22 H 2.849157 2.807591 2.649324 2.083313 2.084285 23 H 4.425992 4.299675 4.321257 2.075647 2.075467 21 22 23 21 C 0.000000 22 H 1.098263 0.000000 23 H 1.096573 1.864680 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 2.080674 0.841745 -0.496408 2 6 0 0.951026 1.340934 0.368437 3 6 0 1.028106 -1.361427 0.204992 4 6 0 2.104234 -0.693889 -0.619685 5 1 0 2.053597 1.309440 -1.498541 6 1 0 3.033098 1.187286 -0.038397 7 1 0 2.031225 -0.995284 -1.681532 8 1 0 3.086390 -1.077863 -0.270938 9 6 0 -0.625019 0.701560 -0.963062 10 1 0 -0.281562 1.412624 -1.689677 11 6 0 -0.623306 -0.697437 -0.956669 12 1 0 -0.312622 -1.415727 -1.692496 13 1 0 0.912838 -2.431785 0.038947 14 1 0 0.746023 2.409326 0.321141 15 6 0 0.612837 -0.795765 1.402866 16 1 0 0.164903 -1.405842 2.181672 17 6 0 0.563323 0.608407 1.483421 18 1 0 0.068597 1.092062 2.320613 19 8 0 -1.755568 -1.154533 -0.245357 20 8 0 -1.755385 1.172197 -0.262867 21 6 0 -2.389651 0.012942 0.343064 22 1 0 -2.181346 0.020603 1.421364 23 1 0 -3.446863 0.011429 0.051906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9599301 1.0811008 0.9935011 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.2331449308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.012221 0.000919 -0.005311 Ang= 1.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574149966326E-02 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000511569 -0.001105944 -0.001114626 2 6 0.001339052 -0.000013151 0.000740072 3 6 -0.000056837 0.001104598 0.000464113 4 6 0.001727501 0.000853616 -0.000414630 5 1 0.000132309 0.000099721 0.000159117 6 1 0.000063755 -0.000013165 0.000016671 7 1 -0.000101200 0.000099349 0.000067734 8 1 0.000034111 -0.000106330 0.000130402 9 6 -0.001509924 -0.000559487 0.001427070 10 1 -0.000376069 -0.000071691 0.000854360 11 6 0.000618120 0.001150156 -0.003130471 12 1 0.000254998 -0.000315145 -0.000612348 13 1 -0.000208404 0.000374290 0.000191641 14 1 -0.000581738 0.000004521 -0.000353810 15 6 -0.000334817 -0.000748029 0.000925210 16 1 -0.000029522 -0.000120989 0.000107143 17 6 -0.000086971 -0.001240799 -0.000221748 18 1 -0.000172187 0.000218107 0.000140749 19 8 -0.000973779 0.000110194 0.000671618 20 8 0.000309005 0.000388627 0.000355959 21 6 0.000202428 -0.000152146 -0.000119008 22 1 0.000335101 -0.000040119 0.000020765 23 1 -0.000073363 0.000083817 -0.000305982 ------------------------------------------------------------------- Cartesian Forces: Max 0.003130471 RMS 0.000702670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001389675 RMS 0.000409560 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07630 0.00110 0.00327 0.00638 0.00872 Eigenvalues --- 0.01112 0.01286 0.01489 0.01774 0.02154 Eigenvalues --- 0.02206 0.02374 0.02569 0.02687 0.02983 Eigenvalues --- 0.03117 0.03371 0.03812 0.03862 0.03881 Eigenvalues --- 0.04450 0.04540 0.05807 0.05982 0.06198 Eigenvalues --- 0.06633 0.06902 0.07013 0.07468 0.07561 Eigenvalues --- 0.08204 0.08432 0.08946 0.09099 0.09287 Eigenvalues --- 0.09573 0.10518 0.11001 0.15139 0.22105 Eigenvalues --- 0.24100 0.24340 0.25295 0.25365 0.25457 Eigenvalues --- 0.25482 0.25720 0.26361 0.26509 0.26713 Eigenvalues --- 0.27208 0.27730 0.29707 0.30576 0.33509 Eigenvalues --- 0.33742 0.34368 0.37319 0.39990 0.51349 Eigenvalues --- 0.55834 0.61485 1.00266 Eigenvectors required to have negative eigenvalues: R5 R9 R20 D63 D65 1 0.59398 0.58640 0.14571 -0.14100 0.13965 D28 D53 D3 R7 D40 1 0.12535 -0.11857 -0.11489 -0.11416 0.11254 RFO step: Lambda0=6.246708101D-08 Lambda=-7.25449599D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03804101 RMS(Int)= 0.00069748 Iteration 2 RMS(Cart)= 0.00102166 RMS(Int)= 0.00022407 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00022406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84920 0.00023 0.00000 0.00393 0.00404 2.85324 R2 2.91160 0.00089 0.00000 0.00336 0.00359 2.91519 R3 2.09047 -0.00018 0.00000 -0.00128 -0.00128 2.08919 R4 2.10115 -0.00004 0.00000 -0.00082 -0.00082 2.10033 R5 4.08181 -0.00097 0.00000 -0.03697 -0.03692 4.04489 R6 2.05774 -0.00008 0.00000 0.00066 0.00066 2.05840 R7 2.62536 -0.00020 0.00000 -0.00113 -0.00123 2.62413 R8 2.85577 -0.00057 0.00000 -0.00202 -0.00195 2.85382 R9 4.01650 0.00061 0.00000 0.03479 0.03475 4.05125 R10 2.05843 0.00033 0.00000 -0.00007 -0.00007 2.05837 R11 2.62347 0.00139 0.00000 -0.00030 -0.00043 2.62304 R12 2.09042 -0.00004 0.00000 -0.00054 -0.00054 2.08988 R13 2.09895 -0.00002 0.00000 0.00070 0.00070 2.09965 R14 2.02786 -0.00044 0.00000 0.00036 0.00036 2.02822 R15 2.64375 0.00076 0.00000 0.00210 0.00213 2.64588 R16 2.66545 0.00041 0.00000 0.00175 0.00176 2.66721 R17 2.02995 0.00011 0.00000 -0.00202 -0.00202 2.02792 R18 2.67042 -0.00028 0.00000 -0.00367 -0.00366 2.66676 R19 2.05223 0.00001 0.00000 0.00009 0.00009 2.05231 R20 2.65951 0.00071 0.00000 0.00122 0.00097 2.66048 R21 2.05239 -0.00008 0.00000 -0.00029 -0.00029 2.05210 R22 2.74583 -0.00001 0.00000 0.00033 0.00031 2.74614 R23 2.74714 -0.00014 0.00000 -0.00135 -0.00137 2.74577 R24 2.07542 -0.00004 0.00000 -0.00065 -0.00065 2.07477 R25 2.07222 0.00001 0.00000 0.00094 0.00094 2.07317 A1 1.96854 -0.00038 0.00000 -0.00019 -0.00039 1.96815 A2 1.94047 0.00017 0.00000 -0.00010 -0.00003 1.94044 A3 1.87823 -0.00001 0.00000 -0.00088 -0.00082 1.87740 A4 1.92759 0.00018 0.00000 -0.00001 -0.00005 1.92754 A5 1.90667 0.00007 0.00000 -0.00062 -0.00045 1.90622 A6 1.83666 -0.00001 0.00000 0.00190 0.00187 1.83853 A7 1.66603 -0.00117 0.00000 -0.00231 -0.00273 1.66330 A8 2.02750 -0.00024 0.00000 -0.00961 -0.00950 2.01799 A9 2.08848 0.00029 0.00000 0.00301 0.00310 2.09158 A10 1.69742 0.00032 0.00000 0.01239 0.01273 1.71015 A11 1.70624 0.00073 0.00000 0.00065 0.00063 1.70687 A12 2.09400 -0.00002 0.00000 0.00222 0.00201 2.09600 A13 1.68809 -0.00121 0.00000 -0.02825 -0.02863 1.65946 A14 2.01111 0.00001 0.00000 0.00310 0.00314 2.01425 A15 2.09889 -0.00038 0.00000 -0.00145 -0.00127 2.09761 A16 1.71271 0.00015 0.00000 0.00066 0.00100 1.71371 A17 1.68292 0.00101 0.00000 0.01746 0.01732 1.70024 A18 2.09469 0.00036 0.00000 0.00216 0.00194 2.09663 A19 1.96677 0.00062 0.00000 0.00264 0.00240 1.96917 A20 1.92554 0.00011 0.00000 0.00074 0.00070 1.92623 A21 1.91023 -0.00047 0.00000 -0.00352 -0.00334 1.90689 A22 1.93529 -0.00030 0.00000 0.00236 0.00243 1.93772 A23 1.88139 -0.00011 0.00000 -0.00112 -0.00106 1.88034 A24 1.83959 0.00010 0.00000 -0.00154 -0.00158 1.83801 A25 1.55852 -0.00103 0.00000 -0.02179 -0.02132 1.53721 A26 1.86742 0.00112 0.00000 0.01793 0.01701 1.88443 A27 1.75174 0.00021 0.00000 0.02009 0.02042 1.77217 A28 2.29872 0.00014 0.00000 -0.00094 -0.00101 2.29771 A29 1.95145 0.00016 0.00000 -0.00270 -0.00266 1.94880 A30 1.90962 -0.00044 0.00000 -0.00333 -0.00335 1.90626 A31 1.89215 -0.00091 0.00000 -0.01120 -0.01224 1.87990 A32 1.51154 0.00069 0.00000 0.01867 0.01929 1.53083 A33 1.81975 -0.00002 0.00000 -0.03375 -0.03347 1.78628 A34 2.29948 0.00027 0.00000 0.00174 0.00157 2.30105 A35 1.90158 0.00001 0.00000 0.00400 0.00389 1.90547 A36 1.93933 -0.00012 0.00000 0.00657 0.00664 1.94597 A37 2.10978 0.00017 0.00000 -0.00004 0.00001 2.10979 A38 2.05607 -0.00005 0.00000 0.00419 0.00411 2.06017 A39 2.10011 -0.00012 0.00000 -0.00303 -0.00305 2.09706 A40 2.06045 0.00010 0.00000 -0.00033 -0.00038 2.06008 A41 2.10710 0.00022 0.00000 0.00304 0.00306 2.11016 A42 2.09956 -0.00032 0.00000 -0.00263 -0.00264 2.09692 A43 1.86879 0.00030 0.00000 0.00153 0.00130 1.87009 A44 1.86553 0.00027 0.00000 0.00384 0.00361 1.86914 A45 1.85619 -0.00009 0.00000 0.00244 0.00228 1.85846 A46 1.89699 0.00021 0.00000 0.00004 -0.00002 1.89697 A47 1.88819 -0.00019 0.00000 -0.00196 -0.00183 1.88636 A48 1.89750 -0.00002 0.00000 0.00034 0.00030 1.89780 A49 1.88712 0.00009 0.00000 -0.00106 -0.00094 1.88617 A50 2.03036 -0.00001 0.00000 0.00043 0.00042 2.03079 D1 -1.15581 -0.00031 0.00000 -0.01902 -0.01869 -1.17451 D2 -2.91602 -0.00003 0.00000 -0.02999 -0.02982 -2.94585 D3 0.62706 -0.00010 0.00000 -0.01899 -0.01893 0.60814 D4 1.02038 -0.00023 0.00000 -0.01925 -0.01908 1.00130 D5 -0.73983 0.00006 0.00000 -0.03022 -0.03021 -0.77004 D6 2.80326 -0.00001 0.00000 -0.01922 -0.01931 2.78395 D7 3.02315 -0.00016 0.00000 -0.01753 -0.01733 3.00582 D8 1.26294 0.00012 0.00000 -0.02850 -0.02846 1.23448 D9 -1.47716 0.00005 0.00000 -0.01750 -0.01756 -1.49472 D10 -0.04599 0.00011 0.00000 0.02032 0.02030 -0.02569 D11 2.12752 0.00026 0.00000 0.02592 0.02582 2.15334 D12 -2.13914 0.00017 0.00000 0.02244 0.02238 -2.11676 D13 -2.22921 0.00003 0.00000 0.02059 0.02068 -2.20853 D14 -0.05570 0.00018 0.00000 0.02619 0.02619 -0.02951 D15 1.96083 0.00009 0.00000 0.02271 0.02275 1.98358 D16 2.04187 -0.00009 0.00000 0.01866 0.01871 2.06058 D17 -2.06781 0.00005 0.00000 0.02426 0.02422 -2.04358 D18 -0.05127 -0.00003 0.00000 0.02078 0.02078 -0.03049 D19 -1.14885 0.00006 0.00000 -0.04769 -0.04782 -1.19667 D20 1.18620 0.00010 0.00000 -0.05273 -0.05315 1.13305 D21 -3.10457 0.00008 0.00000 -0.04196 -0.04194 3.13668 D22 0.89851 -0.00035 0.00000 -0.05582 -0.05587 0.84263 D23 -3.04962 -0.00031 0.00000 -0.06086 -0.06121 -3.11083 D24 -1.05720 -0.00033 0.00000 -0.05009 -0.05000 -1.10720 D25 3.02284 -0.00013 0.00000 -0.05041 -0.05053 2.97230 D26 -0.92529 -0.00009 0.00000 -0.05545 -0.05587 -0.98116 D27 1.06712 -0.00011 0.00000 -0.04468 -0.04466 1.02247 D28 -0.62414 0.00014 0.00000 0.00189 0.00184 -0.62230 D29 2.70859 0.00015 0.00000 0.00171 0.00187 2.71045 D30 1.13583 -0.00072 0.00000 0.00031 -0.00023 1.13560 D31 -1.81463 -0.00071 0.00000 0.00013 -0.00020 -1.81483 D32 2.93434 0.00012 0.00000 0.01602 0.01585 2.95019 D33 -0.01612 0.00012 0.00000 0.01584 0.01588 -0.00024 D34 1.20861 0.00063 0.00000 -0.00354 -0.00388 1.20473 D35 -0.95953 0.00026 0.00000 -0.00829 -0.00848 -0.96801 D36 -2.96487 0.00035 0.00000 -0.00705 -0.00728 -2.97215 D37 2.99401 0.00019 0.00000 -0.01645 -0.01659 2.97743 D38 0.82587 -0.00018 0.00000 -0.02120 -0.02119 0.80468 D39 -1.17947 -0.00009 0.00000 -0.01997 -0.01998 -1.19945 D40 -0.56270 0.00028 0.00000 -0.00633 -0.00639 -0.56909 D41 -2.73084 -0.00010 0.00000 -0.01108 -0.01099 -2.74183 D42 1.54701 0.00000 0.00000 -0.00985 -0.00979 1.53722 D43 -1.03594 -0.00067 0.00000 -0.06626 -0.06571 -1.10165 D44 1.28713 -0.00031 0.00000 -0.05949 -0.05921 1.22793 D45 -3.05990 -0.00027 0.00000 -0.04918 -0.04914 -3.10905 D46 -3.07391 -0.00045 0.00000 -0.06340 -0.06305 -3.13696 D47 -0.75084 -0.00009 0.00000 -0.05662 -0.05654 -0.80738 D48 1.18531 -0.00005 0.00000 -0.04632 -0.04647 1.13884 D49 1.08622 -0.00110 0.00000 -0.06991 -0.06952 1.01670 D50 -2.87390 -0.00074 0.00000 -0.06313 -0.06301 -2.93691 D51 -0.93775 -0.00069 0.00000 -0.05283 -0.05295 -0.99070 D52 -2.71404 -0.00031 0.00000 -0.00452 -0.00464 -2.71869 D53 0.62532 -0.00030 0.00000 -0.01056 -0.01048 0.61483 D54 1.79492 0.00058 0.00000 0.01840 0.01879 1.81371 D55 -1.14890 0.00059 0.00000 0.01235 0.01295 -1.13595 D56 -0.00737 -0.00032 0.00000 0.00626 0.00626 -0.00111 D57 -2.95119 -0.00030 0.00000 0.00021 0.00042 -2.95077 D58 -0.09030 0.00044 0.00000 0.06991 0.06998 -0.02031 D59 -1.87620 0.00019 0.00000 0.05306 0.05339 -1.82281 D60 1.87991 -0.00005 0.00000 0.02662 0.02675 1.90666 D61 1.73854 0.00015 0.00000 0.05579 0.05555 1.79409 D62 -0.04736 -0.00010 0.00000 0.03894 0.03896 -0.00840 D63 -2.57443 -0.00034 0.00000 0.01250 0.01232 -2.56212 D64 -1.97338 -0.00013 0.00000 0.03993 0.03985 -1.93353 D65 2.52391 -0.00038 0.00000 0.02308 0.02326 2.54717 D66 -0.00317 -0.00062 0.00000 -0.00336 -0.00338 -0.00655 D67 -1.83432 -0.00084 0.00000 -0.04782 -0.04725 -1.88157 D68 2.81826 0.00017 0.00000 -0.03163 -0.03164 2.78662 D69 0.12577 0.00035 0.00000 -0.01983 -0.01995 0.10581 D70 1.89645 -0.00041 0.00000 -0.00268 -0.00321 1.89323 D71 -0.12092 0.00064 0.00000 0.02535 0.02548 -0.09544 D72 -2.78327 0.00031 0.00000 0.00639 0.00637 -2.77690 D73 -0.01627 -0.00009 0.00000 0.01228 0.01232 -0.00395 D74 2.93505 -0.00003 0.00000 0.01311 0.01294 2.94798 D75 -2.96124 -0.00011 0.00000 0.00593 0.00617 -2.95507 D76 -0.00992 -0.00005 0.00000 0.00675 0.00679 -0.00313 D77 0.19435 -0.00041 0.00000 -0.03688 -0.03706 0.15729 D78 -1.84581 -0.00044 0.00000 -0.03859 -0.03860 -1.88441 D79 2.21808 -0.00044 0.00000 -0.03783 -0.03789 2.18019 D80 -0.19585 0.00004 0.00000 0.03454 0.03475 -0.16110 D81 1.84397 0.00022 0.00000 0.03604 0.03608 1.88005 D82 -2.22030 0.00026 0.00000 0.03609 0.03618 -2.18412 Item Value Threshold Converged? Maximum Force 0.001390 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.169995 0.001800 NO RMS Displacement 0.038051 0.001200 NO Predicted change in Energy=-3.997334D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145386 0.042990 -0.028973 2 6 0 0.947659 -0.535463 0.837254 3 6 0 0.931257 2.177491 0.838563 4 6 0 -0.141801 1.585566 -0.043936 5 1 0 -0.090051 -0.353239 -1.059599 6 1 0 -1.117343 -0.316731 0.372542 7 1 0 -0.054107 1.960186 -1.080771 8 1 0 -1.123193 1.957836 0.320486 9 6 0 2.558123 0.130857 -0.405327 10 1 0 2.229418 -0.572483 -1.146417 11 6 0 2.565147 1.530891 -0.389575 12 1 0 2.250777 2.256528 -1.114994 13 1 0 1.078107 3.252178 0.738927 14 1 0 1.111616 -1.607494 0.735518 15 6 0 1.314294 1.526997 2.003395 16 1 0 1.763610 2.075359 2.826130 17 6 0 1.325287 0.119174 2.002215 18 1 0 1.785686 -0.423269 2.822595 19 8 0 3.686809 1.980613 0.339173 20 8 0 3.679723 -0.347460 0.305551 21 6 0 4.330254 0.806096 0.903321 22 1 0 4.148863 0.791520 1.986054 23 1 0 5.380244 0.807344 0.585378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509869 0.000000 3 C 2.543201 2.713004 0.000000 4 C 1.542653 2.542083 1.510176 0.000000 5 H 1.105554 2.169816 3.324257 2.189342 0.000000 6 H 1.111447 2.127917 3.261147 2.178043 1.762864 7 H 2.188664 3.303123 2.168411 1.105919 2.313802 8 H 2.178271 3.282075 2.130121 1.111088 2.883242 9 C 2.730993 2.140464 2.895284 3.088102 2.770424 10 H 2.695770 2.362039 3.631491 3.390475 2.331425 11 C 3.113016 2.896756 2.143832 2.729474 3.323997 12 H 3.438137 3.647547 2.358764 2.705880 3.506198 13 H 3.519303 3.791162 1.089241 2.208766 4.195036 14 H 2.211017 1.089257 3.790680 3.517703 2.497920 15 C 2.909203 2.397509 1.388054 2.513008 3.858680 16 H 3.990789 3.381981 2.157235 3.479621 4.942978 17 C 2.508866 1.388627 2.397085 2.913656 3.406033 18 H 3.475324 2.157882 3.380885 3.995951 4.312160 19 O 4.309946 3.752555 2.807351 3.867957 4.654901 20 O 3.859510 2.789665 3.770086 4.296834 4.009348 21 C 4.634960 3.639519 3.665802 4.637257 4.973552 22 H 4.802208 3.650799 3.686549 4.812605 5.343675 23 H 5.611973 4.638360 4.662069 5.612009 5.828982 6 7 8 9 10 6 H 0.000000 7 H 2.902920 0.000000 8 H 2.275170 1.762518 0.000000 9 C 3.783446 3.259818 4.173337 0.000000 10 H 3.684217 3.410749 4.449080 1.073289 0.000000 11 C 4.189900 2.742725 3.780254 1.400140 2.260465 12 H 4.492066 2.324108 3.678789 2.261982 2.829266 13 H 4.206109 2.502490 2.587690 3.639013 4.416794 14 H 2.601169 4.169671 4.228262 2.532937 2.421241 15 C 3.460040 3.401802 2.993184 3.049305 3.894430 16 H 4.476838 4.310595 3.824356 3.854173 4.796788 17 C 2.968550 3.846668 3.493415 2.704862 3.348093 18 H 3.800222 4.929702 4.515727 3.364995 3.996526 19 O 5.325296 4.001389 4.810093 2.291246 3.293822 20 O 4.797633 4.603109 5.327534 1.411426 2.064518 21 C 5.587377 4.948856 5.604132 2.304118 3.242749 22 H 5.618235 5.332556 5.650574 2.947140 3.918820 23 H 6.597536 5.799765 6.609727 3.066513 3.851070 11 12 13 14 15 11 C 0.000000 12 H 1.073131 0.000000 13 H 2.539220 2.409045 0.000000 14 H 3.637037 4.433141 4.859789 0.000000 15 C 2.700177 3.336700 2.151956 3.387274 0.000000 16 H 3.358521 3.975250 2.492234 4.284758 1.086037 17 C 3.041522 3.891247 3.387139 2.152105 1.407867 18 H 3.839835 4.785627 4.283836 2.492518 2.167218 19 O 1.411188 2.062261 2.929507 4.434322 2.933297 20 O 2.292092 3.292505 4.462468 2.892703 3.462877 21 C 2.304889 3.240614 4.072691 4.026562 3.290270 22 H 2.949312 3.919882 4.127918 4.067428 2.928482 23 H 3.065750 3.845122 4.950674 4.906645 4.365847 16 17 18 19 20 16 H 0.000000 17 C 2.167400 0.000000 18 H 2.498728 1.085925 0.000000 19 O 3.145254 3.436197 3.944655 0.000000 20 O 3.986836 2.939351 3.150973 2.328327 0.000000 21 C 3.449041 3.272500 3.416105 1.453195 1.453000 22 H 2.836089 2.902566 2.785699 2.083183 2.083616 23 H 4.439467 4.350136 4.409126 2.074825 2.074523 21 22 23 21 C 0.000000 22 H 1.097919 0.000000 23 H 1.097072 1.865058 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 2.079816 0.787226 -0.558840 2 6 0 0.978939 1.353906 0.305247 3 6 0 1.001305 -1.358861 0.277220 4 6 0 2.079743 -0.755100 -0.590580 5 1 0 2.031456 1.194523 -1.585495 6 1 0 3.047895 1.144618 -0.146032 7 1 0 2.000769 -1.118606 -1.632062 8 1 0 3.059150 -1.129231 -0.222741 9 6 0 -0.620549 0.697728 -0.956757 10 1 0 -0.287762 1.409782 -1.687634 11 6 0 -0.624610 -0.702406 -0.956264 12 1 0 -0.303129 -1.419442 -1.687099 13 1 0 0.857585 -2.432710 0.164801 14 1 0 0.813400 2.426630 0.213910 15 6 0 0.607980 -0.721887 1.446089 16 1 0 0.153624 -1.280116 2.259365 17 6 0 0.593897 0.685839 1.460113 18 1 0 0.126073 1.218350 2.282796 19 8 0 -1.750793 -1.162404 -0.241028 20 8 0 -1.748579 1.165907 -0.249310 21 6 0 -2.401099 0.004542 0.330912 22 1 0 -2.227987 0.007726 1.415093 23 1 0 -3.448633 0.004526 0.004967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521489 1.0817814 0.9949251 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1554820104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 0.018111 -0.001536 0.003946 Ang= 2.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.613791601273E-02 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139151 0.000078841 0.000007989 2 6 0.000094037 -0.000015352 -0.000015588 3 6 0.000051566 0.000171900 -0.000263129 4 6 -0.000005898 -0.000048856 -0.000074394 5 1 0.000072340 0.000023312 0.000005531 6 1 -0.000027366 0.000032239 -0.000050539 7 1 -0.000070243 0.000038084 0.000022021 8 1 0.000009581 -0.000052462 0.000085248 9 6 -0.000222931 0.000554192 0.000231301 10 1 0.000099605 -0.000011263 0.000056022 11 6 0.000096173 -0.000676183 -0.000063079 12 1 -0.000108876 -0.000051261 -0.000042758 13 1 0.000034540 0.000021470 0.000054317 14 1 -0.000058046 0.000020933 -0.000068331 15 6 -0.000025085 -0.000125992 0.000034865 16 1 -0.000007752 0.000004130 0.000022412 17 6 0.000142304 -0.000034394 -0.000038505 18 1 -0.000013442 -0.000030441 0.000014022 19 8 -0.000043475 0.000050537 0.000085530 20 8 0.000059192 0.000067383 0.000048701 21 6 0.000032051 -0.000012467 -0.000015683 22 1 0.000038328 0.000003227 0.000001696 23 1 -0.000007451 -0.000007581 -0.000037651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676183 RMS 0.000129882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000485131 RMS 0.000057127 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07612 0.00111 0.00284 0.00643 0.00872 Eigenvalues --- 0.01112 0.01299 0.01488 0.01749 0.02149 Eigenvalues --- 0.02238 0.02374 0.02578 0.02686 0.03035 Eigenvalues --- 0.03102 0.03398 0.03805 0.03865 0.03880 Eigenvalues --- 0.04453 0.04539 0.05834 0.05989 0.06226 Eigenvalues --- 0.06632 0.06905 0.07013 0.07469 0.07568 Eigenvalues --- 0.08206 0.08432 0.08969 0.09099 0.09301 Eigenvalues --- 0.09580 0.10523 0.11004 0.15146 0.22107 Eigenvalues --- 0.24101 0.24342 0.25295 0.25365 0.25457 Eigenvalues --- 0.25482 0.25720 0.26361 0.26511 0.26713 Eigenvalues --- 0.27210 0.27730 0.29695 0.30579 0.33506 Eigenvalues --- 0.33749 0.34376 0.37327 0.39980 0.51351 Eigenvalues --- 0.55844 0.61490 1.00316 Eigenvectors required to have negative eigenvalues: R5 R9 R20 D63 D65 1 0.59585 0.58476 0.14562 -0.14128 0.13796 D28 D53 D3 R7 D40 1 0.12583 -0.11905 -0.11600 -0.11281 0.11257 RFO step: Lambda0=2.829379187D-07 Lambda=-3.57398747D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01476528 RMS(Int)= 0.00010132 Iteration 2 RMS(Cart)= 0.00014176 RMS(Int)= 0.00002654 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85324 0.00011 0.00000 0.00060 0.00059 2.85383 R2 2.91519 -0.00010 0.00000 -0.00071 -0.00072 2.91447 R3 2.08919 -0.00001 0.00000 0.00029 0.00029 2.08948 R4 2.10033 0.00000 0.00000 -0.00026 -0.00026 2.10008 R5 4.04489 -0.00011 0.00000 0.00585 0.00584 4.05073 R6 2.05840 -0.00002 0.00000 -0.00017 -0.00017 2.05822 R7 2.62413 -0.00005 0.00000 -0.00114 -0.00113 2.62300 R8 2.85382 0.00001 0.00000 -0.00030 -0.00030 2.85352 R9 4.05125 -0.00004 0.00000 -0.00059 -0.00059 4.05067 R10 2.05837 0.00002 0.00000 0.00000 0.00000 2.05836 R11 2.62304 0.00011 0.00000 0.00026 0.00028 2.62332 R12 2.08988 -0.00001 0.00000 -0.00038 -0.00038 2.08951 R13 2.09965 0.00000 0.00000 0.00050 0.00050 2.10015 R14 2.02822 -0.00006 0.00000 -0.00023 -0.00023 2.02800 R15 2.64588 -0.00049 0.00000 -0.00054 -0.00056 2.64532 R16 2.66721 0.00008 0.00000 -0.00011 -0.00012 2.66709 R17 2.02792 0.00003 0.00000 0.00034 0.00034 2.02826 R18 2.66676 0.00006 0.00000 -0.00017 -0.00017 2.66659 R19 2.05231 0.00002 0.00000 0.00004 0.00004 2.05235 R20 2.66048 -0.00002 0.00000 0.00081 0.00083 2.66132 R21 2.05210 0.00002 0.00000 0.00021 0.00021 2.05231 R22 2.74614 -0.00005 0.00000 0.00000 0.00001 2.74615 R23 2.74577 -0.00006 0.00000 0.00016 0.00017 2.74595 R24 2.07477 0.00000 0.00000 -0.00012 -0.00012 2.07465 R25 2.07317 0.00000 0.00000 0.00017 0.00017 2.07334 A1 1.96815 -0.00001 0.00000 0.00134 0.00124 1.96939 A2 1.94044 0.00000 0.00000 -0.00166 -0.00162 1.93882 A3 1.87740 0.00003 0.00000 0.00105 0.00108 1.87848 A4 1.92754 -0.00003 0.00000 -0.00049 -0.00047 1.92707 A5 1.90622 0.00000 0.00000 -0.00046 -0.00042 1.90580 A6 1.83853 0.00001 0.00000 0.00019 0.00018 1.83870 A7 1.66330 0.00004 0.00000 0.00124 0.00122 1.66452 A8 2.01799 -0.00003 0.00000 -0.00256 -0.00255 2.01545 A9 2.09158 0.00004 0.00000 0.00358 0.00356 2.09514 A10 1.71015 0.00003 0.00000 0.00283 0.00286 1.71301 A11 1.70687 -0.00008 0.00000 -0.00803 -0.00804 1.69883 A12 2.09600 0.00000 0.00000 0.00074 0.00075 2.09675 A13 1.65946 0.00005 0.00000 0.00350 0.00348 1.66294 A14 2.01425 -0.00001 0.00000 0.00233 0.00233 2.01658 A15 2.09761 0.00000 0.00000 -0.00277 -0.00279 2.09483 A16 1.71371 0.00006 0.00000 0.00104 0.00106 1.71477 A17 1.70024 -0.00010 0.00000 -0.00055 -0.00057 1.69968 A18 2.09663 0.00001 0.00000 -0.00113 -0.00113 2.09550 A19 1.96917 0.00000 0.00000 0.00008 -0.00002 1.96915 A20 1.92623 0.00000 0.00000 0.00092 0.00094 1.92718 A21 1.90689 0.00000 0.00000 -0.00083 -0.00079 1.90609 A22 1.93772 -0.00001 0.00000 0.00142 0.00144 1.93917 A23 1.88034 0.00001 0.00000 -0.00184 -0.00181 1.87852 A24 1.83801 0.00001 0.00000 0.00014 0.00012 1.83813 A25 1.53721 -0.00005 0.00000 -0.00413 -0.00408 1.53313 A26 1.88443 0.00008 0.00000 -0.00258 -0.00269 1.88174 A27 1.77217 0.00002 0.00000 0.00906 0.00912 1.78129 A28 2.29771 -0.00003 0.00000 0.00151 0.00152 2.29923 A29 1.94880 -0.00002 0.00000 -0.00146 -0.00145 1.94734 A30 1.90626 0.00002 0.00000 -0.00039 -0.00040 1.90587 A31 1.87990 0.00004 0.00000 0.00323 0.00313 1.88303 A32 1.53083 -0.00003 0.00000 -0.00050 -0.00044 1.53039 A33 1.78628 -0.00004 0.00000 -0.00703 -0.00698 1.77930 A34 2.30105 -0.00004 0.00000 -0.00229 -0.00228 2.29877 A35 1.90547 0.00005 0.00000 0.00115 0.00115 1.90662 A36 1.94597 0.00000 0.00000 0.00286 0.00286 1.94883 A37 2.10979 0.00001 0.00000 0.00003 0.00004 2.10983 A38 2.06017 0.00000 0.00000 0.00077 0.00074 2.06091 A39 2.09706 -0.00001 0.00000 -0.00074 -0.00073 2.09633 A40 2.06008 -0.00003 0.00000 0.00004 0.00001 2.06009 A41 2.11016 0.00000 0.00000 -0.00024 -0.00022 2.10994 A42 2.09692 0.00004 0.00000 0.00012 0.00014 2.09705 A43 1.87009 0.00001 0.00000 -0.00053 -0.00056 1.86953 A44 1.86914 0.00002 0.00000 0.00078 0.00074 1.86988 A45 1.85846 -0.00011 0.00000 0.00066 0.00065 1.85911 A46 1.89697 0.00004 0.00000 0.00030 0.00029 1.89725 A47 1.88636 0.00001 0.00000 -0.00032 -0.00031 1.88605 A48 1.89780 0.00004 0.00000 -0.00049 -0.00050 1.89729 A49 1.88617 0.00001 0.00000 -0.00013 -0.00012 1.88605 A50 2.03079 0.00000 0.00000 0.00006 0.00006 2.03085 D1 -1.17451 0.00007 0.00000 -0.01335 -0.01331 -1.18781 D2 -2.94585 0.00002 0.00000 -0.01667 -0.01666 -2.96250 D3 0.60814 0.00001 0.00000 -0.02123 -0.02123 0.58691 D4 1.00130 0.00003 0.00000 -0.01427 -0.01425 0.98705 D5 -0.77004 -0.00002 0.00000 -0.01759 -0.01760 -0.78764 D6 2.78395 -0.00003 0.00000 -0.02215 -0.02217 2.76177 D7 3.00582 0.00006 0.00000 -0.01431 -0.01428 2.99154 D8 1.23448 0.00001 0.00000 -0.01763 -0.01763 1.21685 D9 -1.49472 0.00000 0.00000 -0.02220 -0.02220 -1.51692 D10 -0.02569 0.00002 0.00000 0.02507 0.02507 -0.00062 D11 2.15334 0.00001 0.00000 0.02770 0.02768 2.18102 D12 -2.11676 0.00001 0.00000 0.02790 0.02791 -2.08885 D13 -2.20853 0.00005 0.00000 0.02663 0.02664 -2.18189 D14 -0.02951 0.00004 0.00000 0.02926 0.02926 -0.00025 D15 1.98358 0.00004 0.00000 0.02947 0.02948 2.01306 D16 2.06058 0.00005 0.00000 0.02694 0.02694 2.08752 D17 -2.04358 0.00004 0.00000 0.02957 0.02955 -2.01403 D18 -0.03049 0.00004 0.00000 0.02978 0.02977 -0.00071 D19 -1.19667 -0.00003 0.00000 -0.01878 -0.01880 -1.21548 D20 1.13305 -0.00006 0.00000 -0.01953 -0.01953 1.11352 D21 3.13668 -0.00001 0.00000 -0.01684 -0.01687 3.11981 D22 0.84263 -0.00005 0.00000 -0.02065 -0.02066 0.82198 D23 -3.11083 -0.00008 0.00000 -0.02140 -0.02138 -3.13221 D24 -1.10720 -0.00002 0.00000 -0.01871 -0.01872 -1.12592 D25 2.97230 -0.00007 0.00000 -0.02119 -0.02119 2.95111 D26 -0.98116 -0.00010 0.00000 -0.02194 -0.02192 -1.00307 D27 1.02247 -0.00004 0.00000 -0.01926 -0.01925 1.00322 D28 -0.62230 0.00000 0.00000 0.00654 0.00655 -0.61575 D29 2.71045 -0.00001 0.00000 0.00695 0.00697 2.71742 D30 1.13560 0.00001 0.00000 0.00400 0.00395 1.13955 D31 -1.81483 0.00000 0.00000 0.00440 0.00437 -1.81046 D32 2.95019 0.00000 0.00000 0.00251 0.00250 2.95269 D33 -0.00024 -0.00002 0.00000 0.00291 0.00291 0.00267 D34 1.20473 -0.00010 0.00000 -0.01607 -0.01611 1.18862 D35 -0.96801 -0.00009 0.00000 -0.01844 -0.01846 -0.98647 D36 -2.97215 -0.00010 0.00000 -0.01830 -0.01834 -2.99049 D37 2.97743 -0.00001 0.00000 -0.01270 -0.01271 2.96472 D38 0.80468 0.00000 0.00000 -0.01507 -0.01506 0.78962 D39 -1.19945 -0.00001 0.00000 -0.01493 -0.01494 -1.21439 D40 -0.56909 -0.00001 0.00000 -0.01698 -0.01698 -0.58606 D41 -2.74183 -0.00001 0.00000 -0.01935 -0.01933 -2.76116 D42 1.53722 -0.00001 0.00000 -0.01921 -0.01921 1.51801 D43 -1.10165 0.00000 0.00000 -0.01650 -0.01650 -1.11815 D44 1.22793 -0.00005 0.00000 -0.01838 -0.01837 1.20956 D45 -3.10905 -0.00006 0.00000 -0.01586 -0.01583 -3.12487 D46 -3.13696 -0.00002 0.00000 -0.01979 -0.01980 3.12643 D47 -0.80738 -0.00006 0.00000 -0.02166 -0.02166 -0.82904 D48 1.13884 -0.00007 0.00000 -0.01914 -0.01913 1.11971 D49 1.01670 -0.00002 0.00000 -0.01872 -0.01874 0.99796 D50 -2.93691 -0.00006 0.00000 -0.02060 -0.02061 -2.95752 D51 -0.99070 -0.00007 0.00000 -0.01808 -0.01807 -1.00877 D52 -2.71869 0.00001 0.00000 0.00226 0.00224 -2.71645 D53 0.61483 0.00002 0.00000 0.00201 0.00200 0.61683 D54 1.81371 0.00002 0.00000 -0.00088 -0.00085 1.81286 D55 -1.13595 0.00002 0.00000 -0.00113 -0.00109 -1.13705 D56 -0.00111 0.00000 0.00000 -0.00145 -0.00145 -0.00256 D57 -2.95077 0.00001 0.00000 -0.00170 -0.00169 -2.95246 D58 -0.02031 0.00003 0.00000 0.02278 0.02278 0.00246 D59 -1.82281 0.00005 0.00000 0.02152 0.02155 -1.80126 D60 1.90666 0.00002 0.00000 0.01675 0.01677 1.92342 D61 1.79409 0.00002 0.00000 0.01506 0.01504 1.80913 D62 -0.00840 0.00004 0.00000 0.01380 0.01380 0.00540 D63 -2.56212 0.00002 0.00000 0.00904 0.00902 -2.55310 D64 -1.93353 -0.00004 0.00000 0.01372 0.01371 -1.91981 D65 2.54717 -0.00001 0.00000 0.01247 0.01248 2.55964 D66 -0.00655 -0.00004 0.00000 0.00770 0.00770 0.00115 D67 -1.88157 -0.00007 0.00000 -0.01257 -0.01250 -1.89407 D68 2.78662 -0.00002 0.00000 -0.01139 -0.01139 2.77524 D69 0.10581 0.00003 0.00000 -0.01134 -0.01135 0.09446 D70 1.89323 0.00008 0.00000 -0.00010 -0.00017 1.89306 D71 -0.09544 0.00003 0.00000 -0.00084 -0.00082 -0.09626 D72 -2.77690 0.00003 0.00000 -0.00280 -0.00282 -2.77972 D73 -0.00395 -0.00001 0.00000 0.00300 0.00299 -0.00096 D74 2.94798 0.00000 0.00000 0.00255 0.00254 2.95052 D75 -2.95507 0.00000 0.00000 0.00266 0.00267 -2.95240 D76 -0.00313 0.00000 0.00000 0.00222 0.00222 -0.00092 D77 0.15729 -0.00002 0.00000 -0.00607 -0.00610 0.15119 D78 -1.88441 -0.00003 0.00000 -0.00599 -0.00600 -1.89041 D79 2.18019 -0.00006 0.00000 -0.00605 -0.00606 2.17414 D80 -0.16110 0.00000 0.00000 0.01053 0.01055 -0.15054 D81 1.88005 0.00001 0.00000 0.01097 0.01098 1.89103 D82 -2.18412 0.00004 0.00000 0.01063 0.01064 -2.17349 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000057 0.000300 YES Maximum Displacement 0.057589 0.001800 NO RMS Displacement 0.014759 0.001200 NO Predicted change in Energy=-1.813223D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146607 0.049345 -0.038183 2 6 0 0.936113 -0.538304 0.835335 3 6 0 0.937425 2.175841 0.838399 4 6 0 -0.145549 1.591618 -0.036817 5 1 0 -0.075945 -0.335440 -1.072366 6 1 0 -1.123652 -0.315698 0.345405 7 1 0 -0.074101 1.978252 -1.070270 8 1 0 -1.122301 1.957640 0.346696 9 6 0 2.564458 0.118803 -0.394110 10 1 0 2.245420 -0.596002 -1.128249 11 6 0 2.563208 1.518646 -0.394323 12 1 0 2.238758 2.232379 -1.127338 13 1 0 1.091638 3.249703 0.741038 14 1 0 1.089148 -1.611836 0.733401 15 6 0 1.319312 1.521051 2.001375 16 1 0 1.775714 2.064965 2.823189 17 6 0 1.319273 0.112745 1.999788 18 1 0 1.776199 -0.433709 2.819592 19 8 0 3.683233 1.984778 0.326416 20 8 0 3.684991 -0.344193 0.328381 21 6 0 4.334780 0.821203 0.903798 22 1 0 4.160848 0.821995 1.987787 23 1 0 5.382629 0.821704 0.578566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510181 0.000000 3 C 2.542736 2.714147 0.000000 4 C 1.542274 2.543070 1.510017 0.000000 5 H 1.105706 2.169040 3.314283 2.188780 0.000000 6 H 1.111312 2.128900 3.270910 2.177300 1.762995 7 H 2.188867 3.314350 2.169158 1.105720 2.313693 8 H 2.177544 3.271937 2.128816 1.111350 2.892544 9 C 2.735212 2.143556 2.897882 3.104993 2.763711 10 H 2.706752 2.360778 3.641658 3.419596 2.336612 11 C 3.103027 2.896643 2.143521 2.733221 3.295832 12 H 3.412017 3.636709 2.358132 2.699024 3.457538 13 H 3.518910 3.792371 1.089239 2.210189 4.183890 14 H 2.209514 1.089165 3.792168 3.518497 2.499484 15 C 2.911123 2.397381 1.388200 2.510980 3.852426 16 H 3.993180 3.381346 2.157408 3.477778 4.936185 17 C 2.511205 1.388030 2.398123 2.912134 3.403767 18 H 3.478133 2.157305 3.382073 3.994263 4.311315 19 O 4.306566 3.764520 2.799659 3.866016 4.633727 20 O 3.869158 2.801966 3.762952 4.307408 4.013329 21 C 4.643912 3.661131 3.658051 4.642374 4.969662 22 H 4.822418 3.684763 3.680278 4.820414 5.353000 23 H 5.616883 4.656937 4.654142 5.615355 5.818986 6 7 8 9 10 6 H 0.000000 7 H 2.892732 0.000000 8 H 2.273339 1.762652 0.000000 9 C 3.786533 3.297990 4.185966 0.000000 10 H 3.687936 3.465591 4.476393 1.073169 0.000000 11 C 4.183893 2.761076 3.784812 1.399843 2.260834 12 H 4.468498 2.327478 3.680350 2.260732 2.828389 13 H 4.216174 2.501274 2.593542 3.641469 4.428871 14 H 2.593645 4.182715 4.216776 2.538293 2.415497 15 C 3.476199 3.403768 2.981618 3.042210 3.890262 16 H 4.495919 4.311422 3.813532 3.841962 4.786985 17 C 2.981347 3.853163 3.478165 2.698382 3.338365 18 H 3.813747 4.936821 4.498341 3.354773 3.978939 19 O 5.329043 4.008533 4.805654 2.291872 3.292990 20 O 4.808758 4.634732 5.329993 1.411365 2.063381 21 C 5.603465 4.967286 5.601926 2.304770 3.240850 22 H 5.649576 5.350088 5.647525 2.952350 3.922915 23 H 6.609066 5.816542 6.607438 3.063046 3.842550 11 12 13 14 15 11 C 0.000000 12 H 1.073310 0.000000 13 H 2.539906 2.416953 0.000000 14 H 3.639304 4.422888 4.861545 0.000000 15 C 2.699381 3.337696 2.151400 3.387582 0.000000 16 H 3.357230 3.981093 2.491369 4.284559 1.086058 17 C 3.042318 3.888087 3.387739 2.151946 1.408308 18 H 3.841917 4.785420 4.284453 2.492432 2.167790 19 O 1.411099 2.064271 2.913471 4.453150 2.934051 20 O 2.291477 3.293847 4.451051 2.917081 3.445938 21 C 2.304346 3.241950 4.054882 4.059906 3.284435 22 H 2.951648 3.922706 4.107092 4.114895 2.926294 23 H 3.062903 3.845002 4.932969 4.937618 4.361654 16 17 18 19 20 16 H 0.000000 17 C 2.167369 0.000000 18 H 2.498676 1.086035 0.000000 19 O 3.143077 3.448621 3.962548 0.000000 20 O 3.958970 2.932407 3.139687 2.328972 0.000000 21 C 3.432175 3.285785 3.433862 1.453200 1.453092 22 H 2.816334 2.928776 2.820504 2.083347 2.083282 23 H 4.426496 4.362724 4.427708 2.074673 2.074580 21 22 23 21 C 0.000000 22 H 1.097855 0.000000 23 H 1.097162 1.865115 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.083988 0.768918 -0.574521 2 6 0 0.993447 1.357522 0.288562 3 6 0 0.991262 -1.356620 0.293550 4 6 0 2.082437 -0.773353 -0.572065 5 1 0 2.022980 1.152984 -1.609585 6 1 0 3.057571 1.133938 -0.182205 7 1 0 2.020396 -1.160705 -1.605857 8 1 0 3.055500 -1.139398 -0.179306 9 6 0 -0.623703 0.700031 -0.955368 10 1 0 -0.297690 1.414213 -1.687045 11 6 0 -0.622887 -0.699812 -0.954572 12 1 0 -0.291918 -1.414168 -1.684056 13 1 0 0.837619 -2.430504 0.195537 14 1 0 0.841693 2.431027 0.184457 15 6 0 0.598878 -0.700882 1.452490 16 1 0 0.134752 -1.244067 2.270450 17 6 0 0.599369 0.707423 1.449899 18 1 0 0.135078 1.254603 2.265068 19 8 0 -1.749652 -1.165086 -0.243853 20 8 0 -1.750702 1.163886 -0.243565 21 6 0 -2.406129 -0.000900 0.326670 22 1 0 -2.242195 -0.000969 1.412217 23 1 0 -3.450937 -0.001314 -0.008205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9545148 1.0805066 0.9929888 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0890150283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004917 0.000402 0.001118 Ang= 0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615103539485E-02 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000174701 -0.000122728 -0.000014663 2 6 -0.000163252 -0.000041874 0.000284632 3 6 -0.000192611 -0.000088861 0.000606202 4 6 0.000056666 0.000162415 -0.000028542 5 1 0.000021857 -0.000007252 0.000008443 6 1 0.000005754 -0.000035347 -0.000004958 7 1 0.000036597 0.000004687 0.000003684 8 1 0.000006171 -0.000001211 0.000008094 9 6 0.000221193 0.000979682 -0.000362484 10 1 -0.000122319 -0.000016435 0.000104444 11 6 0.000040836 -0.000849016 -0.000468663 12 1 0.000101594 0.000005792 0.000081656 13 1 0.000051203 -0.000033580 -0.000159262 14 1 0.000063876 -0.000020658 -0.000036439 15 6 -0.000032946 0.000114905 -0.000051214 16 1 -0.000000626 0.000003793 -0.000014360 17 6 -0.000147323 -0.000048110 -0.000073855 18 1 -0.000019556 0.000035859 0.000005055 19 8 -0.000027947 -0.000071201 0.000039600 20 8 -0.000059830 0.000015200 0.000028939 21 6 -0.000012632 0.000007882 0.000039967 22 1 -0.000002011 -0.000002568 -0.000003943 23 1 0.000000606 0.000008626 0.000007666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000979682 RMS 0.000202312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000680665 RMS 0.000082611 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08333 0.00113 0.00365 0.00760 0.00872 Eigenvalues --- 0.01110 0.01191 0.01519 0.01761 0.02133 Eigenvalues --- 0.02360 0.02490 0.02601 0.02686 0.03079 Eigenvalues --- 0.03176 0.03440 0.03815 0.03873 0.03931 Eigenvalues --- 0.04481 0.04538 0.05833 0.06010 0.06361 Eigenvalues --- 0.06660 0.06912 0.07031 0.07468 0.07557 Eigenvalues --- 0.08207 0.08433 0.08972 0.09099 0.09306 Eigenvalues --- 0.09587 0.10523 0.11009 0.15146 0.22101 Eigenvalues --- 0.24102 0.24344 0.25295 0.25363 0.25459 Eigenvalues --- 0.25482 0.25722 0.26361 0.26519 0.26712 Eigenvalues --- 0.27199 0.27731 0.29692 0.30567 0.33496 Eigenvalues --- 0.33750 0.34378 0.37324 0.39975 0.51312 Eigenvalues --- 0.55845 0.61482 0.99284 Eigenvectors required to have negative eigenvalues: R9 R5 D65 R20 D72 1 0.58537 0.58224 0.16219 0.14620 -0.13130 D63 D28 D59 R7 D53 1 -0.12943 0.12233 0.11582 -0.11415 -0.11281 RFO step: Lambda0=2.217026052D-06 Lambda=-7.06042762D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00219820 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85383 -0.00018 0.00000 -0.00013 -0.00013 2.85370 R2 2.91447 0.00005 0.00000 0.00062 0.00062 2.91510 R3 2.08948 0.00000 0.00000 -0.00005 -0.00005 2.08943 R4 2.10008 0.00000 0.00000 -0.00002 -0.00002 2.10006 R5 4.05073 0.00020 0.00000 -0.00320 -0.00320 4.04753 R6 2.05822 0.00003 0.00000 0.00013 0.00013 2.05835 R7 2.62300 -0.00006 0.00000 0.00062 0.00062 2.62361 R8 2.85352 -0.00011 0.00000 0.00017 0.00017 2.85369 R9 4.05067 0.00029 0.00000 -0.00214 -0.00214 4.04853 R10 2.05836 -0.00001 0.00000 -0.00002 -0.00002 2.05835 R11 2.62332 -0.00014 0.00000 0.00028 0.00029 2.62360 R12 2.08951 0.00000 0.00000 -0.00005 -0.00005 2.08946 R13 2.10015 0.00000 0.00000 -0.00011 -0.00011 2.10003 R14 2.02800 -0.00002 0.00000 0.00016 0.00016 2.02816 R15 2.64532 -0.00068 0.00000 -0.00007 -0.00007 2.64525 R16 2.66709 0.00002 0.00000 0.00004 0.00004 2.66713 R17 2.02826 -0.00008 0.00000 -0.00014 -0.00014 2.02812 R18 2.66659 0.00002 0.00000 0.00042 0.00042 2.66701 R19 2.05235 -0.00001 0.00000 -0.00009 -0.00009 2.05226 R20 2.66132 0.00003 0.00000 -0.00086 -0.00086 2.66046 R21 2.05231 -0.00002 0.00000 -0.00006 -0.00006 2.05225 R22 2.74615 -0.00012 0.00000 -0.00022 -0.00022 2.74592 R23 2.74595 -0.00010 0.00000 -0.00004 -0.00005 2.74590 R24 2.07465 0.00000 0.00000 0.00006 0.00006 2.07470 R25 2.07334 0.00000 0.00000 -0.00007 -0.00007 2.07327 A1 1.96939 -0.00001 0.00000 -0.00045 -0.00045 1.96894 A2 1.93882 -0.00001 0.00000 0.00025 0.00025 1.93907 A3 1.87848 -0.00001 0.00000 0.00011 0.00012 1.87860 A4 1.92707 0.00001 0.00000 0.00013 0.00013 1.92720 A5 1.90580 0.00002 0.00000 0.00017 0.00017 1.90597 A6 1.83870 0.00000 0.00000 -0.00019 -0.00019 1.83851 A7 1.66452 -0.00016 0.00000 -0.00222 -0.00221 1.66231 A8 2.01545 -0.00002 0.00000 0.00067 0.00067 2.01612 A9 2.09514 0.00003 0.00000 -0.00078 -0.00078 2.09436 A10 1.71301 0.00002 0.00000 -0.00094 -0.00094 1.71207 A11 1.69883 0.00010 0.00000 0.00356 0.00355 1.70238 A12 2.09675 0.00001 0.00000 -0.00013 -0.00013 2.09663 A13 1.66294 -0.00017 0.00000 -0.00163 -0.00163 1.66132 A14 2.01658 -0.00006 0.00000 -0.00052 -0.00052 2.01606 A15 2.09483 0.00006 0.00000 -0.00025 -0.00025 2.09457 A16 1.71477 -0.00002 0.00000 -0.00229 -0.00229 1.71248 A17 1.69968 0.00013 0.00000 0.00326 0.00326 1.70294 A18 2.09550 0.00002 0.00000 0.00096 0.00096 2.09647 A19 1.96915 -0.00003 0.00000 -0.00025 -0.00025 1.96890 A20 1.92718 0.00001 0.00000 -0.00005 -0.00005 1.92712 A21 1.90609 0.00002 0.00000 0.00000 0.00000 1.90610 A22 1.93917 -0.00001 0.00000 -0.00014 -0.00014 1.93903 A23 1.87852 0.00001 0.00000 0.00019 0.00019 1.87872 A24 1.83813 0.00001 0.00000 0.00029 0.00029 1.83842 A25 1.53313 -0.00008 0.00000 -0.00004 -0.00004 1.53309 A26 1.88174 0.00010 0.00000 0.00103 0.00103 1.88277 A27 1.78129 -0.00013 0.00000 -0.00176 -0.00176 1.77953 A28 2.29923 0.00003 0.00000 -0.00010 -0.00010 2.29913 A29 1.94734 -0.00003 0.00000 0.00019 0.00019 1.94754 A30 1.90587 0.00004 0.00000 0.00013 0.00013 1.90600 A31 1.88303 0.00000 0.00000 -0.00090 -0.00090 1.88213 A32 1.53039 0.00004 0.00000 0.00273 0.00273 1.53312 A33 1.77930 -0.00011 0.00000 -0.00043 -0.00043 1.77887 A34 2.29877 0.00004 0.00000 0.00061 0.00061 2.29938 A35 1.90662 0.00005 0.00000 -0.00046 -0.00046 1.90616 A36 1.94883 -0.00006 0.00000 -0.00103 -0.00103 1.94780 A37 2.10983 0.00001 0.00000 0.00001 0.00001 2.10984 A38 2.06091 -0.00004 0.00000 -0.00056 -0.00056 2.06036 A39 2.09633 0.00002 0.00000 0.00058 0.00058 2.09692 A40 2.06009 0.00000 0.00000 0.00023 0.00022 2.06031 A41 2.10994 0.00003 0.00000 -0.00007 -0.00007 2.10988 A42 2.09705 -0.00004 0.00000 -0.00018 -0.00018 2.09688 A43 1.86953 0.00004 0.00000 0.00019 0.00019 1.86972 A44 1.86988 0.00003 0.00000 -0.00009 -0.00010 1.86978 A45 1.85911 -0.00016 0.00000 -0.00032 -0.00032 1.85880 A46 1.89725 0.00004 0.00000 0.00009 0.00009 1.89735 A47 1.88605 0.00003 0.00000 0.00009 0.00009 1.88614 A48 1.89729 0.00003 0.00000 0.00000 0.00000 1.89729 A49 1.88605 0.00005 0.00000 0.00016 0.00016 1.88621 A50 2.03085 0.00000 0.00000 -0.00005 -0.00005 2.03080 D1 -1.18781 -0.00003 0.00000 -0.00064 -0.00064 -1.18845 D2 -2.96250 0.00004 0.00000 0.00141 0.00141 -2.96109 D3 0.58691 -0.00001 0.00000 0.00202 0.00202 0.58893 D4 0.98705 -0.00003 0.00000 -0.00062 -0.00061 0.98644 D5 -0.78764 0.00003 0.00000 0.00144 0.00144 -0.78620 D6 2.76177 -0.00001 0.00000 0.00204 0.00204 2.76382 D7 2.99154 -0.00005 0.00000 -0.00065 -0.00065 2.99090 D8 1.21685 0.00002 0.00000 0.00141 0.00141 1.21826 D9 -1.51692 -0.00002 0.00000 0.00201 0.00201 -1.51491 D10 -0.00062 0.00001 0.00000 -0.00030 -0.00030 -0.00092 D11 2.18102 -0.00002 0.00000 -0.00071 -0.00071 2.18031 D12 -2.08885 0.00000 0.00000 -0.00039 -0.00039 -2.08924 D13 -2.18189 0.00002 0.00000 -0.00039 -0.00039 -2.18228 D14 -0.00025 -0.00001 0.00000 -0.00080 -0.00080 -0.00105 D15 2.01306 0.00002 0.00000 -0.00048 -0.00048 2.01259 D16 2.08752 0.00001 0.00000 -0.00033 -0.00033 2.08719 D17 -2.01403 -0.00003 0.00000 -0.00074 -0.00074 -2.01477 D18 -0.00071 0.00000 0.00000 -0.00042 -0.00042 -0.00113 D19 -1.21548 0.00004 0.00000 0.00215 0.00215 -1.21333 D20 1.11352 0.00007 0.00000 0.00229 0.00229 1.11581 D21 3.11981 0.00010 0.00000 0.00204 0.00203 3.12185 D22 0.82198 -0.00001 0.00000 0.00221 0.00221 0.82419 D23 -3.13221 0.00002 0.00000 0.00235 0.00235 -3.12986 D24 -1.12592 0.00004 0.00000 0.00210 0.00210 -1.12382 D25 2.95111 0.00003 0.00000 0.00274 0.00274 2.95385 D26 -1.00307 0.00005 0.00000 0.00288 0.00288 -1.00019 D27 1.00322 0.00008 0.00000 0.00262 0.00263 1.00584 D28 -0.61575 -0.00002 0.00000 -0.00253 -0.00253 -0.61828 D29 2.71742 0.00004 0.00000 -0.00239 -0.00239 2.71503 D30 1.13955 -0.00014 0.00000 -0.00315 -0.00316 1.13640 D31 -1.81046 -0.00009 0.00000 -0.00301 -0.00301 -1.81348 D32 2.95269 -0.00006 0.00000 -0.00207 -0.00207 2.95061 D33 0.00267 0.00000 0.00000 -0.00193 -0.00193 0.00074 D34 1.18862 0.00004 0.00000 0.00129 0.00129 1.18992 D35 -0.98647 0.00006 0.00000 0.00166 0.00166 -0.98481 D36 -2.99049 0.00005 0.00000 0.00128 0.00127 -2.98921 D37 2.96472 -0.00008 0.00000 -0.00221 -0.00221 2.96251 D38 0.78962 -0.00006 0.00000 -0.00184 -0.00184 0.78778 D39 -1.21439 -0.00006 0.00000 -0.00223 -0.00223 -1.21662 D40 -0.58606 -0.00002 0.00000 -0.00150 -0.00150 -0.58756 D41 -2.76116 0.00000 0.00000 -0.00113 -0.00113 -2.76229 D42 1.51801 -0.00001 0.00000 -0.00151 -0.00151 1.51650 D43 -1.11815 -0.00008 0.00000 0.00002 0.00002 -1.11813 D44 1.20956 -0.00003 0.00000 0.00156 0.00156 1.21112 D45 -3.12487 -0.00008 0.00000 0.00107 0.00107 -3.12380 D46 3.12643 0.00001 0.00000 0.00129 0.00129 3.12772 D47 -0.82904 0.00007 0.00000 0.00284 0.00283 -0.82621 D48 1.11971 0.00001 0.00000 0.00234 0.00234 1.12205 D49 0.99796 -0.00004 0.00000 0.00003 0.00003 0.99798 D50 -2.95752 0.00002 0.00000 0.00157 0.00157 -2.95595 D51 -1.00877 -0.00003 0.00000 0.00108 0.00108 -1.00769 D52 -2.71645 -0.00003 0.00000 0.00156 0.00156 -2.71489 D53 0.61683 0.00000 0.00000 0.00130 0.00130 0.61813 D54 1.81286 0.00007 0.00000 0.00154 0.00154 1.81440 D55 -1.13705 0.00010 0.00000 0.00128 0.00128 -1.13577 D56 -0.00256 0.00001 0.00000 0.00195 0.00194 -0.00061 D57 -2.95246 0.00004 0.00000 0.00168 0.00168 -2.95078 D58 0.00246 0.00002 0.00000 -0.00126 -0.00126 0.00121 D59 -1.80126 -0.00005 0.00000 -0.00465 -0.00465 -1.80591 D60 1.92342 -0.00009 0.00000 -0.00241 -0.00241 1.92102 D61 1.80913 0.00002 0.00000 -0.00034 -0.00034 1.80879 D62 0.00540 -0.00005 0.00000 -0.00373 -0.00373 0.00167 D63 -2.55310 -0.00009 0.00000 -0.00149 -0.00149 -2.55459 D64 -1.91981 0.00010 0.00000 0.00022 0.00022 -1.91959 D65 2.55964 0.00003 0.00000 -0.00317 -0.00317 2.55647 D66 0.00115 -0.00001 0.00000 -0.00093 -0.00093 0.00021 D67 -1.89407 -0.00005 0.00000 0.00223 0.00223 -1.89183 D68 2.77524 0.00009 0.00000 0.00294 0.00294 2.77818 D69 0.09446 0.00001 0.00000 0.00261 0.00261 0.09706 D70 1.89306 -0.00004 0.00000 -0.00254 -0.00254 1.89053 D71 -0.09626 0.00000 0.00000 -0.00114 -0.00114 -0.09740 D72 -2.77972 -0.00006 0.00000 0.00006 0.00006 -2.77966 D73 -0.00096 0.00002 0.00000 0.00075 0.00075 -0.00021 D74 2.95052 -0.00003 0.00000 0.00062 0.00062 2.95115 D75 -2.95240 0.00005 0.00000 0.00056 0.00056 -2.95185 D76 -0.00092 0.00000 0.00000 0.00043 0.00043 -0.00049 D77 0.15119 -0.00001 0.00000 0.00269 0.00269 0.15388 D78 -1.89041 0.00003 0.00000 0.00282 0.00282 -1.88759 D79 2.17414 -0.00002 0.00000 0.00276 0.00276 2.17690 D80 -0.15054 0.00001 0.00000 -0.00322 -0.00322 -0.15376 D81 1.89103 -0.00002 0.00000 -0.00328 -0.00328 1.88775 D82 -2.17349 0.00002 0.00000 -0.00324 -0.00324 -2.17673 Item Value Threshold Converged? Maximum Force 0.000681 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.008931 0.001800 NO RMS Displacement 0.002198 0.001200 NO Predicted change in Energy=-2.421688D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144401 0.048602 -0.037749 2 6 0 0.938529 -0.537951 0.836127 3 6 0 0.938759 2.175554 0.839207 4 6 0 -0.143820 1.591204 -0.036567 5 1 0 -0.073567 -0.336409 -1.071806 6 1 0 -1.121313 -0.316871 0.345742 7 1 0 -0.071604 1.977674 -1.070002 8 1 0 -1.120836 1.956955 0.346359 9 6 0 2.562192 0.120039 -0.396084 10 1 0 2.241299 -0.594260 -1.130032 11 6 0 2.561920 1.519847 -0.395795 12 1 0 2.239597 2.234509 -1.128735 13 1 0 1.093939 3.249098 0.739996 14 1 0 1.093762 -1.611232 0.734139 15 6 0 1.318767 1.521360 2.003314 16 1 0 1.773364 2.065792 2.825721 17 6 0 1.318779 0.113507 2.001692 18 1 0 1.773797 -0.432771 2.822632 19 8 0 3.682835 1.984399 0.325021 20 8 0 3.683245 -0.344183 0.324852 21 6 0 4.332528 0.820172 0.902879 22 1 0 4.156122 0.820025 1.986500 23 1 0 5.381100 0.820424 0.580099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510113 0.000000 3 C 2.542875 2.713507 0.000000 4 C 1.542603 2.542908 1.510107 0.000000 5 H 1.105679 2.169140 3.314625 2.189144 0.000000 6 H 1.111302 2.128921 3.271022 2.177706 1.762838 7 H 2.189101 3.313920 2.169118 1.105696 2.314085 8 H 2.177791 3.271914 2.128995 1.111290 2.892661 9 C 2.731146 2.141863 2.895966 3.100981 2.759017 10 H 2.701466 2.359270 3.639558 3.414779 2.329910 11 C 3.101118 2.896129 2.142390 2.730415 3.293702 12 H 3.413486 3.638681 2.359757 2.699510 3.458843 13 H 3.518743 3.791456 1.089230 2.209912 4.183487 14 H 2.209957 1.089234 3.791413 3.518693 2.499854 15 C 2.911325 2.397430 1.388351 2.511006 3.853085 16 H 3.993287 3.381555 2.157510 3.477574 4.936846 17 C 2.510862 1.388355 2.397462 2.911578 3.404033 18 H 3.477497 2.157531 3.381512 3.993589 4.311461 19 O 4.304259 3.762272 2.798371 3.863759 4.631180 20 O 3.864795 2.798645 3.761095 4.303810 4.008037 21 C 4.639288 3.656253 3.654967 4.638399 4.964951 22 H 4.815307 3.677005 3.674937 4.814252 5.346106 23 H 5.613253 4.652652 4.651656 5.612408 5.815535 6 7 8 9 10 6 H 0.000000 7 H 2.893295 0.000000 8 H 2.273826 1.762781 0.000000 9 C 3.782778 3.292697 4.182127 0.000000 10 H 3.682664 3.459475 4.471284 1.073254 0.000000 11 C 4.182059 2.756739 3.782136 1.399808 2.260829 12 H 4.469826 2.326170 3.680415 2.260936 2.828770 13 H 4.216505 2.500221 2.594189 3.638332 4.425476 14 H 2.594761 4.182493 4.217438 2.535940 2.413753 15 C 3.475719 3.403913 2.981091 3.044161 3.891628 16 H 4.495168 4.311419 3.812543 3.845547 4.789866 17 C 2.980175 3.852738 3.477090 2.701009 3.340609 18 H 3.811835 4.936431 4.496846 3.359657 3.983489 19 O 5.326923 4.005240 4.803797 2.291652 3.293127 20 O 4.804682 4.629852 5.326810 1.411386 2.063597 21 C 5.598898 4.962706 5.598319 2.304686 3.241386 22 H 5.642335 5.343784 5.641717 2.950813 3.921673 23 H 6.605281 5.813264 6.604658 3.064264 3.845027 11 12 13 14 15 11 C 0.000000 12 H 1.073236 0.000000 13 H 2.536789 2.415384 0.000000 14 H 3.638117 4.424134 4.860334 0.000000 15 C 2.702065 3.341593 2.152115 3.387413 0.000000 16 H 3.361256 3.985419 2.492405 4.284516 1.086011 17 C 3.044854 3.891803 3.387383 2.152219 1.407854 18 H 3.846053 4.790058 4.284361 2.492593 2.167248 19 O 1.411323 2.063709 2.911022 4.449633 2.935965 20 O 2.291574 3.293431 4.448429 2.911761 3.447933 21 C 2.304594 3.241630 4.051502 4.053370 3.284110 22 H 2.950688 3.921546 4.102577 4.105785 2.922797 23 H 3.064203 3.845620 4.929886 4.931323 4.361124 16 17 18 19 20 16 H 0.000000 17 C 2.167277 0.000000 18 H 2.498566 1.086004 0.000000 19 O 3.147412 3.449670 3.965501 0.000000 20 O 3.963581 2.934616 3.145273 2.328581 0.000000 21 C 3.434852 3.284730 3.435466 1.453081 1.453068 22 H 2.816694 2.924024 2.818526 2.083334 2.083283 23 H 4.428263 4.361549 4.428553 2.074610 2.074650 21 22 23 21 C 0.000000 22 H 1.097886 0.000000 23 H 1.097128 1.865083 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 2.081093 0.769911 -0.575530 2 6 0 0.991266 1.357010 0.289359 3 6 0 0.990013 -1.356495 0.292892 4 6 0 2.079936 -0.772691 -0.574094 5 1 0 2.018862 1.154772 -1.610197 6 1 0 3.054969 1.135091 -0.184122 7 1 0 2.016034 -1.159310 -1.608021 8 1 0 3.053652 -1.138734 -0.183128 9 6 0 -0.622505 0.699403 -0.955983 10 1 0 -0.295355 1.413460 -1.687401 11 6 0 -0.622749 -0.700404 -0.955457 12 1 0 -0.294704 -1.415310 -1.685616 13 1 0 0.835256 -2.429999 0.192595 14 1 0 0.837266 2.430330 0.185925 15 6 0 0.600736 -0.701963 1.453741 16 1 0 0.139226 -1.246088 2.272493 17 6 0 0.601254 0.705890 1.451883 18 1 0 0.139736 1.252475 2.268982 19 8 0 -1.749693 -1.164423 -0.243758 20 8 0 -1.749247 1.164159 -0.244320 21 6 0 -2.403665 0.000140 0.328571 22 1 0 -2.236129 0.000407 1.413599 23 1 0 -3.449561 0.000217 -0.002776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528821 1.0814034 0.9943282 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1351463464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000207 -0.000309 0.000039 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615335866803E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024418 0.000008820 0.000022904 2 6 0.000043350 0.000024490 -0.000061721 3 6 0.000001461 -0.000012711 -0.000055255 4 6 -0.000037013 -0.000012834 0.000023028 5 1 0.000011214 0.000005717 0.000001923 6 1 -0.000003274 0.000000999 -0.000005064 7 1 0.000002321 0.000000978 0.000002127 8 1 -0.000003558 -0.000011063 0.000002192 9 6 -0.000028533 0.000389271 -0.000029725 10 1 0.000013302 0.000009175 0.000014547 11 6 -0.000061894 -0.000390377 0.000059890 12 1 0.000040232 -0.000009072 0.000014107 13 1 0.000008131 -0.000009360 -0.000013102 14 1 -0.000012493 0.000006419 0.000008135 15 6 0.000026992 0.000062807 -0.000025130 16 1 -0.000002209 0.000007867 0.000008147 17 6 0.000035060 -0.000050156 -0.000002301 18 1 -0.000011899 -0.000013759 0.000015969 19 8 -0.000003378 -0.000010586 0.000004285 20 8 -0.000003465 0.000002926 0.000000022 21 6 -0.000000953 0.000000318 0.000027922 22 1 0.000011415 0.000002231 -0.000001887 23 1 -0.000000391 -0.000002098 -0.000011014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390377 RMS 0.000070207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322554 RMS 0.000031403 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08016 0.00094 0.00359 0.00708 0.00889 Eigenvalues --- 0.01105 0.01192 0.01512 0.01750 0.02147 Eigenvalues --- 0.02353 0.02506 0.02575 0.02685 0.03086 Eigenvalues --- 0.03096 0.03453 0.03818 0.03873 0.04036 Eigenvalues --- 0.04503 0.04539 0.05929 0.06016 0.06567 Eigenvalues --- 0.06641 0.06918 0.07048 0.07468 0.07556 Eigenvalues --- 0.08216 0.08433 0.08975 0.09099 0.09301 Eigenvalues --- 0.09600 0.10524 0.11008 0.15148 0.22098 Eigenvalues --- 0.24105 0.24344 0.25295 0.25363 0.25457 Eigenvalues --- 0.25482 0.25723 0.26361 0.26518 0.26712 Eigenvalues --- 0.27195 0.27731 0.29693 0.30588 0.33493 Eigenvalues --- 0.33743 0.34378 0.37327 0.39977 0.51303 Eigenvalues --- 0.55846 0.61480 0.99021 Eigenvectors required to have negative eigenvalues: R9 R5 D65 R20 D72 1 0.58389 0.58234 0.16719 0.14636 -0.13085 D63 D28 D59 D29 R7 1 -0.12829 0.12388 0.11910 0.11624 -0.11335 RFO step: Lambda0=1.684995702D-08 Lambda=-3.94966049D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071861 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85370 -0.00001 0.00000 -0.00001 -0.00001 2.85369 R2 2.91510 -0.00005 0.00000 -0.00008 -0.00008 2.91502 R3 2.08943 0.00000 0.00000 -0.00002 -0.00002 2.08941 R4 2.10006 0.00000 0.00000 0.00002 0.00002 2.10008 R5 4.04753 -0.00002 0.00000 0.00024 0.00024 4.04777 R6 2.05835 -0.00001 0.00000 -0.00002 -0.00002 2.05833 R7 2.62361 -0.00001 0.00000 -0.00007 -0.00007 2.62354 R8 2.85369 0.00000 0.00000 -0.00003 -0.00003 2.85366 R9 4.04853 -0.00003 0.00000 0.00044 0.00044 4.04897 R10 2.05835 -0.00001 0.00000 -0.00003 -0.00003 2.05832 R11 2.62360 -0.00002 0.00000 -0.00013 -0.00013 2.62347 R12 2.08946 0.00000 0.00000 0.00001 0.00001 2.08947 R13 2.10003 0.00000 0.00000 -0.00001 -0.00001 2.10002 R14 2.02816 -0.00002 0.00000 -0.00006 -0.00006 2.02810 R15 2.64525 -0.00032 0.00000 -0.00046 -0.00046 2.64479 R16 2.66713 0.00002 0.00000 0.00010 0.00010 2.66723 R17 2.02812 -0.00003 0.00000 -0.00004 -0.00004 2.02808 R18 2.66701 0.00002 0.00000 0.00004 0.00004 2.66706 R19 2.05226 0.00001 0.00000 0.00002 0.00002 2.05229 R20 2.66046 0.00003 0.00000 0.00037 0.00037 2.66083 R21 2.05225 0.00001 0.00000 0.00002 0.00002 2.05226 R22 2.74592 -0.00003 0.00000 0.00005 0.00005 2.74597 R23 2.74590 -0.00003 0.00000 0.00002 0.00002 2.74592 R24 2.07470 0.00000 0.00000 -0.00003 -0.00003 2.07467 R25 2.07327 0.00000 0.00000 0.00001 0.00001 2.07328 A1 1.96894 0.00000 0.00000 0.00005 0.00005 1.96899 A2 1.93907 0.00000 0.00000 0.00003 0.00003 1.93910 A3 1.87860 0.00000 0.00000 -0.00013 -0.00013 1.87847 A4 1.92720 -0.00001 0.00000 0.00004 0.00004 1.92724 A5 1.90597 0.00001 0.00000 -0.00009 -0.00009 1.90589 A6 1.83851 0.00000 0.00000 0.00009 0.00009 1.83860 A7 1.66231 0.00002 0.00000 0.00046 0.00046 1.66276 A8 2.01612 -0.00002 0.00000 -0.00001 -0.00001 2.01610 A9 2.09436 0.00002 0.00000 -0.00012 -0.00012 2.09425 A10 1.71207 0.00002 0.00000 -0.00001 -0.00001 1.71206 A11 1.70238 -0.00004 0.00000 -0.00017 -0.00017 1.70222 A12 2.09663 -0.00001 0.00000 0.00002 0.00002 2.09664 A13 1.66132 0.00003 0.00000 0.00042 0.00042 1.66173 A14 2.01606 -0.00001 0.00000 0.00005 0.00005 2.01611 A15 2.09457 0.00002 0.00000 0.00015 0.00015 2.09472 A16 1.71248 0.00002 0.00000 -0.00009 -0.00009 1.71239 A17 1.70294 -0.00005 0.00000 -0.00075 -0.00075 1.70219 A18 2.09647 -0.00001 0.00000 -0.00001 -0.00001 2.09646 A19 1.96890 -0.00001 0.00000 0.00001 0.00001 1.96891 A20 1.92712 -0.00001 0.00000 0.00002 0.00002 1.92714 A21 1.90610 0.00001 0.00000 -0.00007 -0.00007 1.90603 A22 1.93903 0.00000 0.00000 -0.00009 -0.00009 1.93894 A23 1.87872 0.00001 0.00000 0.00006 0.00006 1.87877 A24 1.83842 0.00000 0.00000 0.00008 0.00008 1.83850 A25 1.53309 0.00000 0.00000 0.00006 0.00006 1.53315 A26 1.88277 0.00002 0.00000 -0.00007 -0.00007 1.88270 A27 1.77953 -0.00004 0.00000 -0.00016 -0.00016 1.77937 A28 2.29913 -0.00001 0.00000 0.00016 0.00016 2.29929 A29 1.94754 -0.00002 0.00000 -0.00014 -0.00014 1.94740 A30 1.90600 0.00003 0.00000 0.00005 0.00005 1.90605 A31 1.88213 0.00004 0.00000 0.00016 0.00016 1.88229 A32 1.53312 -0.00001 0.00000 -0.00062 -0.00062 1.53250 A33 1.77887 -0.00003 0.00000 0.00061 0.00061 1.77949 A34 2.29938 -0.00002 0.00000 0.00012 0.00012 2.29950 A35 1.90616 0.00003 0.00000 0.00006 0.00006 1.90622 A36 1.94780 -0.00001 0.00000 -0.00022 -0.00022 1.94759 A37 2.10984 0.00001 0.00000 0.00010 0.00010 2.10993 A38 2.06036 -0.00001 0.00000 0.00001 0.00001 2.06037 A39 2.09692 0.00001 0.00000 -0.00007 -0.00007 2.09685 A40 2.06031 -0.00003 0.00000 -0.00010 -0.00010 2.06021 A41 2.10988 0.00001 0.00000 0.00010 0.00010 2.10998 A42 2.09688 0.00002 0.00000 0.00007 0.00007 2.09695 A43 1.86972 0.00001 0.00000 -0.00007 -0.00008 1.86965 A44 1.86978 0.00000 0.00000 -0.00009 -0.00009 1.86969 A45 1.85880 -0.00007 0.00000 -0.00011 -0.00012 1.85868 A46 1.89735 0.00002 0.00000 0.00006 0.00006 1.89740 A47 1.88614 0.00001 0.00000 -0.00003 -0.00003 1.88611 A48 1.89729 0.00003 0.00000 0.00014 0.00014 1.89743 A49 1.88621 0.00000 0.00000 -0.00008 -0.00008 1.88613 A50 2.03080 0.00000 0.00000 0.00001 0.00001 2.03081 D1 -1.18845 0.00004 0.00000 0.00072 0.00072 -1.18773 D2 -2.96109 0.00001 0.00000 0.00050 0.00050 -2.96059 D3 0.58893 0.00002 0.00000 0.00078 0.00078 0.58971 D4 0.98644 0.00002 0.00000 0.00083 0.00083 0.98727 D5 -0.78620 -0.00001 0.00000 0.00061 0.00061 -0.78559 D6 2.76382 0.00000 0.00000 0.00089 0.00089 2.76471 D7 2.99090 0.00002 0.00000 0.00088 0.00088 2.99178 D8 1.21826 -0.00001 0.00000 0.00066 0.00066 1.21892 D9 -1.51491 0.00000 0.00000 0.00094 0.00094 -1.51397 D10 -0.00092 0.00000 0.00000 -0.00097 -0.00097 -0.00189 D11 2.18031 -0.00002 0.00000 -0.00107 -0.00107 2.17924 D12 -2.08924 -0.00001 0.00000 -0.00100 -0.00100 -2.09024 D13 -2.18228 0.00002 0.00000 -0.00108 -0.00108 -2.18336 D14 -0.00105 0.00000 0.00000 -0.00118 -0.00118 -0.00223 D15 2.01259 0.00000 0.00000 -0.00111 -0.00111 2.01148 D16 2.08719 0.00002 0.00000 -0.00116 -0.00116 2.08603 D17 -2.01477 0.00000 0.00000 -0.00125 -0.00125 -2.01602 D18 -0.00113 0.00000 0.00000 -0.00119 -0.00119 -0.00232 D19 -1.21333 0.00001 0.00000 0.00050 0.00050 -1.21283 D20 1.11581 0.00000 0.00000 0.00068 0.00068 1.11649 D21 3.12185 0.00002 0.00000 0.00064 0.00064 3.12248 D22 0.82419 0.00000 0.00000 0.00058 0.00058 0.82477 D23 -3.12986 -0.00001 0.00000 0.00076 0.00076 -3.12910 D24 -1.12382 0.00002 0.00000 0.00072 0.00072 -1.12311 D25 2.95385 -0.00001 0.00000 0.00056 0.00056 2.95441 D26 -1.00019 -0.00002 0.00000 0.00073 0.00073 -0.99946 D27 1.00584 0.00000 0.00000 0.00069 0.00069 1.00653 D28 -0.61828 -0.00001 0.00000 -0.00020 -0.00020 -0.61848 D29 2.71503 -0.00001 0.00000 -0.00064 -0.00064 2.71440 D30 1.13640 0.00000 0.00000 0.00021 0.00021 1.13661 D31 -1.81348 0.00000 0.00000 -0.00023 -0.00023 -1.81370 D32 2.95061 0.00000 0.00000 0.00010 0.00010 2.95071 D33 0.00074 0.00000 0.00000 -0.00034 -0.00034 0.00040 D34 1.18992 -0.00005 0.00000 0.00017 0.00017 1.19009 D35 -0.98481 -0.00003 0.00000 0.00021 0.00021 -0.98460 D36 -2.98921 -0.00003 0.00000 0.00013 0.00013 -2.98908 D37 2.96251 -0.00002 0.00000 0.00029 0.00029 2.96280 D38 0.78778 0.00000 0.00000 0.00033 0.00033 0.78810 D39 -1.21662 0.00000 0.00000 0.00025 0.00025 -1.21637 D40 -0.58756 -0.00002 0.00000 0.00077 0.00077 -0.58679 D41 -2.76229 0.00001 0.00000 0.00081 0.00081 -2.76148 D42 1.51650 0.00000 0.00000 0.00073 0.00073 1.51723 D43 -1.11813 0.00002 0.00000 0.00113 0.00113 -1.11701 D44 1.21112 0.00000 0.00000 0.00104 0.00104 1.21217 D45 -3.12380 -0.00002 0.00000 0.00072 0.00072 -3.12309 D46 3.12772 0.00002 0.00000 0.00101 0.00101 3.12873 D47 -0.82621 0.00001 0.00000 0.00092 0.00092 -0.82528 D48 1.12205 -0.00001 0.00000 0.00060 0.00060 1.12265 D49 0.99798 0.00004 0.00000 0.00123 0.00123 0.99921 D50 -2.95595 0.00002 0.00000 0.00115 0.00115 -2.95480 D51 -1.00769 0.00000 0.00000 0.00082 0.00082 -1.00687 D52 -2.71489 0.00001 0.00000 -0.00002 -0.00002 -2.71491 D53 0.61813 0.00001 0.00000 -0.00025 -0.00025 0.61789 D54 1.81440 0.00000 0.00000 -0.00009 -0.00009 1.81431 D55 -1.13577 0.00000 0.00000 -0.00032 -0.00032 -1.13608 D56 -0.00061 0.00001 0.00000 0.00049 0.00049 -0.00012 D57 -2.95078 0.00001 0.00000 0.00027 0.00027 -2.95051 D58 0.00121 -0.00001 0.00000 -0.00114 -0.00114 0.00007 D59 -1.80591 -0.00002 0.00000 -0.00046 -0.00046 -1.80637 D60 1.92102 -0.00001 0.00000 -0.00032 -0.00032 1.92069 D61 1.80879 0.00000 0.00000 -0.00104 -0.00104 1.80775 D62 0.00167 -0.00001 0.00000 -0.00037 -0.00037 0.00131 D63 -2.55459 0.00001 0.00000 -0.00023 -0.00023 -2.55481 D64 -1.91959 0.00000 0.00000 -0.00095 -0.00095 -1.92054 D65 2.55647 -0.00001 0.00000 -0.00027 -0.00027 2.55620 D66 0.00021 0.00001 0.00000 -0.00013 -0.00013 0.00008 D67 -1.89183 -0.00002 0.00000 0.00081 0.00081 -1.89102 D68 2.77818 0.00000 0.00000 0.00084 0.00084 2.77902 D69 0.09706 0.00000 0.00000 0.00068 0.00068 0.09774 D70 1.89053 0.00003 0.00000 0.00003 0.00003 1.89055 D71 -0.09740 -0.00001 0.00000 -0.00047 -0.00047 -0.09787 D72 -2.77966 0.00000 0.00000 -0.00046 -0.00046 -2.78012 D73 -0.00021 0.00000 0.00000 -0.00002 -0.00002 -0.00023 D74 2.95115 0.00000 0.00000 0.00041 0.00041 2.95156 D75 -2.95185 0.00001 0.00000 -0.00027 -0.00027 -2.95211 D76 -0.00049 0.00001 0.00000 0.00017 0.00017 -0.00032 D77 0.15388 0.00001 0.00000 0.00085 0.00085 0.15474 D78 -1.88759 0.00000 0.00000 0.00072 0.00072 -1.88687 D79 2.17690 -0.00002 0.00000 0.00069 0.00069 2.17759 D80 -0.15376 0.00000 0.00000 -0.00093 -0.00093 -0.15469 D81 1.88775 0.00000 0.00000 -0.00085 -0.00085 1.88690 D82 -2.17673 0.00002 0.00000 -0.00080 -0.00080 -2.17753 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003060 0.001800 NO RMS Displacement 0.000719 0.001200 YES Predicted change in Energy=-1.890505D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144726 0.048397 -0.037300 2 6 0 0.938920 -0.537811 0.835910 3 6 0 0.938231 2.175736 0.838864 4 6 0 -0.144192 1.590958 -0.036793 5 1 0 -0.074854 -0.337098 -1.071228 6 1 0 -1.121277 -0.316851 0.347361 7 1 0 -0.071744 1.976997 -1.070377 8 1 0 -1.121304 1.956770 0.345813 9 6 0 2.562372 0.120602 -0.396572 10 1 0 2.241218 -0.593275 -1.130768 11 6 0 2.562332 1.520164 -0.395377 12 1 0 2.240241 2.235437 -1.127788 13 1 0 1.093225 3.249274 0.739440 14 1 0 1.094377 -1.611042 0.733867 15 6 0 1.318861 1.521787 2.002821 16 1 0 1.773376 2.066388 2.825179 17 6 0 1.319382 0.113735 2.001310 18 1 0 1.774532 -0.432384 2.822294 19 8 0 3.683349 1.984153 0.325687 20 8 0 3.683496 -0.344356 0.323881 21 6 0 4.332505 0.819472 0.903298 22 1 0 4.155380 0.818633 1.986785 23 1 0 5.381292 0.819799 0.581203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510108 0.000000 3 C 2.542839 2.713549 0.000000 4 C 1.542561 2.542912 1.510093 0.000000 5 H 1.105666 2.169147 3.314985 2.189124 0.000000 6 H 1.111315 2.128829 3.270494 2.177614 1.762897 7 H 2.189080 3.313553 2.169043 1.105699 2.314098 8 H 2.177698 3.272256 2.129021 1.111285 2.892213 9 C 2.731789 2.141989 2.896154 3.101109 2.760365 10 H 2.701877 2.359423 3.639319 3.414357 2.330956 11 C 3.102012 2.895997 2.142622 2.731093 3.295595 12 H 3.414729 3.638743 2.359346 2.700212 3.461329 13 H 3.518730 3.791455 1.089216 2.209922 4.183897 14 H 2.209935 1.089222 3.791450 3.518633 2.499680 15 C 2.911195 2.397495 1.388282 2.511043 3.853268 16 H 3.993142 3.381620 2.157515 3.477641 4.937072 17 C 2.510739 1.388316 2.397583 2.911718 3.404062 18 H 3.477352 2.157564 3.381669 3.993719 4.311476 19 O 4.305005 3.761984 2.799237 3.864721 4.632890 20 O 3.865228 2.798623 3.761987 4.304268 4.008936 21 C 4.639491 3.655568 3.655776 4.638942 4.966006 22 H 4.814674 3.675604 3.675527 4.814320 5.346217 23 H 5.613776 4.652166 4.652499 5.613161 5.817084 6 7 8 9 10 6 H 0.000000 7 H 2.893655 0.000000 8 H 2.273621 1.762833 0.000000 9 C 3.783394 3.292231 4.182358 0.000000 10 H 3.683428 3.458285 4.470970 1.073222 0.000000 11 C 4.182733 2.757296 3.782746 1.399563 2.260650 12 H 4.471022 2.327093 3.680916 2.260746 2.828713 13 H 4.216039 2.500256 2.594157 3.638338 4.425013 14 H 2.594887 4.182004 4.217714 2.536039 2.414116 15 C 3.474969 3.403755 2.981492 3.044129 3.891479 16 H 4.494265 4.311359 3.812932 3.845552 4.789801 17 C 2.979558 3.852563 3.477700 2.700909 3.340593 18 H 3.811082 4.936268 4.497431 3.359700 3.983764 19 O 5.327243 4.006217 4.804774 2.291521 3.293044 20 O 4.804908 4.629737 5.327454 1.411437 2.063524 21 C 5.598574 4.963131 5.598953 2.304658 3.241413 22 H 5.640934 5.343840 5.641945 2.950476 3.921305 23 H 6.605305 5.813986 6.605443 3.064511 3.845476 11 12 13 14 15 11 C 0.000000 12 H 1.073212 0.000000 13 H 2.536908 2.414550 0.000000 14 H 3.637930 4.424270 4.860319 0.000000 15 C 2.701402 3.340502 2.152035 3.387515 0.000000 16 H 3.360474 3.984029 2.492414 4.284637 1.086023 17 C 3.044187 3.891125 3.387486 2.152185 1.408052 18 H 3.845319 4.789290 4.284514 2.492664 2.167476 19 O 1.411346 2.063564 2.912124 4.449136 2.935535 20 O 2.291457 3.293275 4.449311 2.911377 3.448598 21 C 2.304569 3.241580 4.052619 4.052354 3.283938 22 H 2.950362 3.921180 4.103739 4.104006 2.922417 23 H 3.064434 3.845892 4.931014 4.930510 4.360863 16 17 18 19 20 16 H 0.000000 17 C 2.167423 0.000000 18 H 2.498773 1.086012 0.000000 19 O 3.146779 3.448843 3.964376 0.000000 20 O 3.964433 2.934732 3.145466 2.328509 0.000000 21 C 3.434758 3.283688 3.434081 1.453107 1.453077 22 H 2.816689 2.922324 2.816302 2.083385 2.083379 23 H 4.427919 4.360544 4.427094 2.074613 2.074604 21 22 23 21 C 0.000000 22 H 1.097870 0.000000 23 H 1.097132 1.865080 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 2.081409 0.770906 -0.574299 2 6 0 0.990683 1.356872 0.290216 3 6 0 0.990868 -1.356677 0.291809 4 6 0 2.080599 -0.771655 -0.574573 5 1 0 2.020156 1.156932 -1.608576 6 1 0 3.054810 1.135784 -0.181393 7 1 0 2.016631 -1.157163 -1.608915 8 1 0 3.054449 -1.137836 -0.184085 9 6 0 -0.622639 0.699370 -0.955979 10 1 0 -0.295298 1.413557 -1.687135 11 6 0 -0.622856 -0.700192 -0.955488 12 1 0 -0.294846 -1.415155 -1.685571 13 1 0 0.836512 -2.430136 0.190568 14 1 0 0.836264 2.430182 0.187430 15 6 0 0.600742 -0.703243 1.452909 16 1 0 0.139347 -1.248174 2.271206 17 6 0 0.600483 0.704809 1.452102 18 1 0 0.138656 1.250599 2.269569 19 8 0 -1.749879 -1.164340 -0.243952 20 8 0 -1.749599 1.164169 -0.244587 21 6 0 -2.403583 0.000169 0.328858 22 1 0 -2.235422 0.000431 1.413773 23 1 0 -3.449670 0.000193 -0.001898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531609 1.0812912 0.9941729 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1317594831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000300 0.000041 -0.000088 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615355138888E-02 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003979 -0.000005814 0.000007338 2 6 -0.000012540 0.000010871 0.000039491 3 6 -0.000017777 -0.000008358 0.000047071 4 6 0.000002809 0.000002983 0.000009200 5 1 0.000013612 0.000005653 -0.000001349 6 1 -0.000003205 -0.000007689 -0.000011859 7 1 -0.000001917 0.000000885 -0.000000232 8 1 -0.000000632 0.000000363 0.000002110 9 6 0.000028491 0.000264955 -0.000060416 10 1 -0.000010238 -0.000005423 0.000011594 11 6 0.000012952 -0.000261459 -0.000058503 12 1 0.000020264 0.000005108 0.000002897 13 1 -0.000003197 0.000000877 -0.000014007 14 1 -0.000003021 0.000001116 0.000000527 15 6 -0.000008009 -0.000034788 -0.000004861 16 1 0.000005208 -0.000001108 -0.000006657 17 6 -0.000005473 0.000033240 -0.000009761 18 1 0.000002781 0.000005117 -0.000004433 19 8 -0.000024773 -0.000013267 0.000039740 20 8 -0.000018290 0.000006584 0.000026783 21 6 0.000013074 0.000000210 -0.000007620 22 1 0.000008278 -0.000000418 0.000001119 23 1 -0.000002375 0.000000362 -0.000008171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264955 RMS 0.000048021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204118 RMS 0.000019798 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08116 0.00111 0.00359 0.00839 0.01035 Eigenvalues --- 0.01110 0.01189 0.01503 0.01760 0.02158 Eigenvalues --- 0.02360 0.02509 0.02588 0.02685 0.03085 Eigenvalues --- 0.03098 0.03477 0.03821 0.03873 0.04134 Eigenvalues --- 0.04499 0.04538 0.05948 0.06020 0.06549 Eigenvalues --- 0.06653 0.06921 0.07036 0.07469 0.07559 Eigenvalues --- 0.08221 0.08434 0.08980 0.09099 0.09308 Eigenvalues --- 0.09604 0.10524 0.11008 0.15148 0.22074 Eigenvalues --- 0.24105 0.24344 0.25295 0.25363 0.25456 Eigenvalues --- 0.25482 0.25724 0.26361 0.26523 0.26712 Eigenvalues --- 0.27201 0.27732 0.29694 0.30640 0.33496 Eigenvalues --- 0.33770 0.34378 0.37331 0.39977 0.51286 Eigenvalues --- 0.55846 0.61484 0.98656 Eigenvectors required to have negative eigenvalues: R9 R5 D65 R20 D72 1 0.58665 0.57736 0.16264 0.14642 -0.13819 D63 D68 D28 D40 D59 1 -0.13031 0.11987 0.11836 0.11571 0.11425 RFO step: Lambda0=2.794839018D-08 Lambda=-1.44075572D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048657 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85369 -0.00002 0.00000 0.00000 0.00000 2.85369 R2 2.91502 -0.00002 0.00000 0.00003 0.00003 2.91504 R3 2.08941 0.00000 0.00000 0.00000 0.00000 2.08941 R4 2.10008 0.00000 0.00000 -0.00001 -0.00001 2.10007 R5 4.04777 0.00003 0.00000 -0.00073 -0.00073 4.04704 R6 2.05833 0.00000 0.00000 0.00000 0.00000 2.05834 R7 2.62354 -0.00002 0.00000 0.00009 0.00009 2.62363 R8 2.85366 -0.00002 0.00000 -0.00001 -0.00001 2.85365 R9 4.04897 0.00004 0.00000 0.00022 0.00022 4.04919 R10 2.05832 0.00000 0.00000 0.00001 0.00001 2.05833 R11 2.62347 -0.00002 0.00000 0.00004 0.00004 2.62351 R12 2.08947 0.00000 0.00000 0.00001 0.00001 2.08948 R13 2.10002 0.00000 0.00000 -0.00001 -0.00001 2.10002 R14 2.02810 0.00000 0.00000 0.00005 0.00005 2.02815 R15 2.64479 -0.00020 0.00000 -0.00010 -0.00010 2.64469 R16 2.66723 0.00001 0.00000 0.00006 0.00006 2.66729 R17 2.02808 0.00000 0.00000 0.00001 0.00001 2.02809 R18 2.66706 0.00001 0.00000 0.00001 0.00001 2.66707 R19 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 R20 2.66083 -0.00005 0.00000 -0.00025 -0.00025 2.66058 R21 2.05226 0.00000 0.00000 -0.00002 -0.00002 2.05225 R22 2.74597 -0.00003 0.00000 -0.00001 -0.00001 2.74597 R23 2.74592 -0.00003 0.00000 -0.00004 -0.00004 2.74588 R24 2.07467 0.00000 0.00000 -0.00001 -0.00001 2.07466 R25 2.07328 0.00000 0.00000 0.00002 0.00002 2.07329 A1 1.96899 -0.00001 0.00000 -0.00008 -0.00008 1.96891 A2 1.93910 0.00000 0.00000 -0.00001 -0.00001 1.93909 A3 1.87847 0.00000 0.00000 0.00004 0.00004 1.87851 A4 1.92724 0.00000 0.00000 -0.00003 -0.00003 1.92721 A5 1.90589 0.00001 0.00000 0.00007 0.00007 1.90596 A6 1.83860 0.00000 0.00000 0.00002 0.00002 1.83862 A7 1.66276 -0.00001 0.00000 -0.00002 -0.00002 1.66274 A8 2.01610 -0.00001 0.00000 0.00001 0.00001 2.01611 A9 2.09425 0.00001 0.00000 -0.00007 -0.00007 2.09418 A10 1.71206 0.00001 0.00000 -0.00012 -0.00012 1.71194 A11 1.70222 0.00000 0.00000 0.00036 0.00036 1.70258 A12 2.09664 0.00000 0.00000 -0.00003 -0.00003 2.09661 A13 1.66173 0.00000 0.00000 -0.00008 -0.00008 1.66166 A14 2.01611 -0.00001 0.00000 -0.00010 -0.00010 2.01601 A15 2.09472 0.00001 0.00000 0.00007 0.00007 2.09479 A16 1.71239 0.00001 0.00000 0.00014 0.00014 1.71253 A17 1.70219 -0.00001 0.00000 -0.00008 -0.00008 1.70211 A18 2.09646 0.00000 0.00000 0.00004 0.00004 2.09649 A19 1.96891 -0.00001 0.00000 -0.00002 -0.00002 1.96890 A20 1.92714 0.00000 0.00000 -0.00002 -0.00002 1.92713 A21 1.90603 0.00001 0.00000 0.00003 0.00003 1.90606 A22 1.93894 0.00000 0.00000 -0.00003 -0.00003 1.93891 A23 1.87877 0.00001 0.00000 0.00006 0.00006 1.87884 A24 1.83850 0.00000 0.00000 -0.00003 -0.00003 1.83847 A25 1.53315 -0.00001 0.00000 0.00029 0.00029 1.53344 A26 1.88270 0.00002 0.00000 0.00010 0.00010 1.88280 A27 1.77937 -0.00003 0.00000 -0.00049 -0.00049 1.77887 A28 2.29929 0.00000 0.00000 0.00004 0.00004 2.29933 A29 1.94740 -0.00001 0.00000 -0.00005 -0.00005 1.94735 A30 1.90605 0.00002 0.00000 0.00001 0.00001 1.90606 A31 1.88229 0.00001 0.00000 -0.00010 -0.00010 1.88219 A32 1.53250 0.00000 0.00000 0.00012 0.00012 1.53262 A33 1.77949 -0.00003 0.00000 -0.00004 -0.00004 1.77945 A34 2.29950 0.00000 0.00000 0.00014 0.00014 2.29964 A35 1.90622 0.00001 0.00000 -0.00001 -0.00001 1.90621 A36 1.94759 -0.00001 0.00000 -0.00013 -0.00013 1.94745 A37 2.10993 0.00000 0.00000 -0.00007 -0.00007 2.10986 A38 2.06037 0.00000 0.00000 0.00000 0.00000 2.06037 A39 2.09685 0.00000 0.00000 0.00005 0.00005 2.09690 A40 2.06021 -0.00001 0.00000 -0.00002 -0.00002 2.06019 A41 2.10998 0.00000 0.00000 -0.00003 -0.00003 2.10995 A42 2.09695 0.00000 0.00000 0.00004 0.00004 2.09699 A43 1.86965 0.00001 0.00000 0.00008 0.00008 1.86972 A44 1.86969 0.00001 0.00000 0.00003 0.00003 1.86973 A45 1.85868 -0.00005 0.00000 -0.00001 -0.00001 1.85867 A46 1.89740 0.00001 0.00000 0.00000 0.00000 1.89740 A47 1.88611 0.00001 0.00000 -0.00001 -0.00001 1.88610 A48 1.89743 0.00001 0.00000 0.00004 0.00004 1.89747 A49 1.88613 0.00001 0.00000 -0.00002 -0.00002 1.88612 A50 2.03081 0.00000 0.00000 0.00000 0.00000 2.03081 D1 -1.18773 0.00001 0.00000 0.00017 0.00017 -1.18756 D2 -2.96059 0.00000 0.00000 0.00032 0.00032 -2.96027 D3 0.58971 0.00000 0.00000 0.00056 0.00056 0.59027 D4 0.98727 0.00000 0.00000 0.00006 0.00006 0.98733 D5 -0.78559 0.00000 0.00000 0.00021 0.00021 -0.78538 D6 2.76471 -0.00001 0.00000 0.00046 0.00046 2.76516 D7 2.99178 0.00000 0.00000 0.00010 0.00010 2.99188 D8 1.21892 0.00000 0.00000 0.00025 0.00025 1.21917 D9 -1.51397 -0.00001 0.00000 0.00050 0.00050 -1.51347 D10 -0.00189 0.00000 0.00000 -0.00061 -0.00061 -0.00249 D11 2.17924 0.00000 0.00000 -0.00067 -0.00067 2.17857 D12 -2.09024 0.00000 0.00000 -0.00070 -0.00070 -2.09094 D13 -2.18336 0.00001 0.00000 -0.00051 -0.00051 -2.18387 D14 -0.00223 0.00000 0.00000 -0.00058 -0.00058 -0.00280 D15 2.01148 0.00001 0.00000 -0.00060 -0.00060 2.01088 D16 2.08603 0.00001 0.00000 -0.00056 -0.00056 2.08547 D17 -2.01602 0.00000 0.00000 -0.00063 -0.00063 -2.01665 D18 -0.00232 0.00000 0.00000 -0.00065 -0.00065 -0.00297 D19 -1.21283 0.00001 0.00000 0.00058 0.00058 -1.21225 D20 1.11649 0.00001 0.00000 0.00076 0.00076 1.11725 D21 3.12248 0.00002 0.00000 0.00058 0.00058 3.12307 D22 0.82477 0.00000 0.00000 0.00056 0.00056 0.82533 D23 -3.12910 0.00000 0.00000 0.00074 0.00074 -3.12836 D24 -1.12311 0.00001 0.00000 0.00057 0.00057 -1.12254 D25 2.95441 0.00000 0.00000 0.00058 0.00058 2.95499 D26 -0.99946 0.00000 0.00000 0.00076 0.00076 -0.99869 D27 1.00653 0.00001 0.00000 0.00059 0.00059 1.00712 D28 -0.61848 0.00000 0.00000 -0.00022 -0.00022 -0.61870 D29 2.71440 0.00000 0.00000 -0.00017 -0.00017 2.71423 D30 1.13661 -0.00001 0.00000 -0.00004 -0.00004 1.13657 D31 -1.81370 0.00000 0.00000 0.00001 0.00001 -1.81369 D32 2.95071 -0.00001 0.00000 0.00003 0.00003 2.95074 D33 0.00040 0.00000 0.00000 0.00008 0.00008 0.00048 D34 1.19009 -0.00001 0.00000 0.00024 0.00024 1.19033 D35 -0.98460 0.00000 0.00000 0.00030 0.00030 -0.98431 D36 -2.98908 -0.00001 0.00000 0.00031 0.00031 -2.98877 D37 2.96280 -0.00001 0.00000 0.00034 0.00034 2.96314 D38 0.78810 0.00000 0.00000 0.00040 0.00040 0.78850 D39 -1.21637 0.00000 0.00000 0.00041 0.00041 -1.21596 D40 -0.58679 0.00000 0.00000 0.00037 0.00037 -0.58642 D41 -2.76148 0.00000 0.00000 0.00043 0.00043 -2.76106 D42 1.51723 0.00000 0.00000 0.00044 0.00044 1.51767 D43 -1.11701 -0.00001 0.00000 0.00062 0.00062 -1.11639 D44 1.21217 0.00000 0.00000 0.00079 0.00079 1.21295 D45 -3.12309 -0.00002 0.00000 0.00068 0.00068 -3.12241 D46 3.12873 0.00001 0.00000 0.00071 0.00071 3.12943 D47 -0.82528 0.00001 0.00000 0.00088 0.00088 -0.82440 D48 1.12265 0.00000 0.00000 0.00077 0.00077 1.12342 D49 0.99921 0.00000 0.00000 0.00066 0.00066 0.99987 D50 -2.95480 0.00001 0.00000 0.00083 0.00083 -2.95397 D51 -1.00687 0.00000 0.00000 0.00072 0.00072 -1.00615 D52 -2.71491 0.00000 0.00000 -0.00010 -0.00010 -2.71501 D53 0.61789 0.00000 0.00000 0.00001 0.00001 0.61790 D54 1.81431 0.00000 0.00000 0.00002 0.00002 1.81433 D55 -1.13608 0.00001 0.00000 0.00014 0.00014 -1.13595 D56 -0.00012 0.00000 0.00000 -0.00010 -0.00010 -0.00022 D57 -2.95051 0.00001 0.00000 0.00001 0.00001 -2.95050 D58 0.00007 0.00000 0.00000 -0.00082 -0.00082 -0.00076 D59 -1.80637 -0.00001 0.00000 -0.00098 -0.00098 -1.80735 D60 1.92069 -0.00002 0.00000 -0.00092 -0.00092 1.91978 D61 1.80775 0.00001 0.00000 -0.00029 -0.00029 1.80746 D62 0.00131 -0.00001 0.00000 -0.00044 -0.00044 0.00087 D63 -2.55481 -0.00001 0.00000 -0.00038 -0.00038 -2.55519 D64 -1.92054 0.00002 0.00000 -0.00030 -0.00030 -1.92085 D65 2.55620 0.00000 0.00000 -0.00046 -0.00046 2.55574 D66 0.00008 0.00000 0.00000 -0.00040 -0.00040 -0.00031 D67 -1.89102 -0.00001 0.00000 0.00010 0.00010 -1.89093 D68 2.77902 0.00001 0.00000 -0.00001 -0.00001 2.77901 D69 0.09774 0.00000 0.00000 -0.00002 -0.00002 0.09772 D70 1.89055 0.00001 0.00000 0.00052 0.00052 1.89108 D71 -0.09787 0.00001 0.00000 0.00065 0.00065 -0.09721 D72 -2.78012 0.00000 0.00000 0.00061 0.00061 -2.77951 D73 -0.00023 0.00000 0.00000 -0.00008 -0.00008 -0.00031 D74 2.95156 -0.00001 0.00000 -0.00013 -0.00013 2.95142 D75 -2.95211 0.00001 0.00000 0.00005 0.00005 -2.95206 D76 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D77 0.15474 -0.00001 0.00000 -0.00065 -0.00065 0.15409 D78 -1.88687 0.00000 0.00000 -0.00069 -0.00069 -1.88756 D79 2.17759 -0.00002 0.00000 -0.00068 -0.00068 2.17690 D80 -0.15469 0.00001 0.00000 0.00042 0.00042 -0.15427 D81 1.88690 0.00000 0.00000 0.00043 0.00043 1.88732 D82 -2.17753 0.00002 0.00000 0.00045 0.00045 -2.17707 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002201 0.001800 NO RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-5.806212D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144610 0.048221 -0.037112 2 6 0 0.939394 -0.537567 0.835940 3 6 0 0.937904 2.175856 0.838852 4 6 0 -0.144211 1.590795 -0.036987 5 1 0 -0.074919 -0.337495 -1.070972 6 1 0 -1.120997 -0.317092 0.347883 7 1 0 -0.071417 1.976571 -1.070651 8 1 0 -1.121489 1.956652 0.345141 9 6 0 2.562061 0.120935 -0.396855 10 1 0 2.240756 -0.592657 -1.131305 11 6 0 2.562381 1.520446 -0.395182 12 1 0 2.240866 2.236166 -1.127420 13 1 0 1.092551 3.249447 0.739390 14 1 0 1.095195 -1.610755 0.733947 15 6 0 1.318609 1.522042 2.002886 16 1 0 1.772933 2.066858 2.825208 17 6 0 1.319600 0.114124 2.001401 18 1 0 1.774924 -0.431861 2.822366 19 8 0 3.683219 1.983892 0.326517 20 8 0 3.683069 -0.344582 0.323481 21 6 0 4.332413 0.818830 0.903304 22 1 0 4.155668 0.817469 1.986845 23 1 0 5.381093 0.819189 0.580835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510110 0.000000 3 C 2.542829 2.713425 0.000000 4 C 1.542574 2.542857 1.510087 0.000000 5 H 1.105667 2.169141 3.315143 2.189116 0.000000 6 H 1.111309 2.128854 3.270308 2.177675 1.762908 7 H 2.189085 3.313264 2.169019 1.105705 2.314069 8 H 2.177732 3.272499 2.129061 1.111281 2.892022 9 C 2.731441 2.141602 2.896128 3.100629 2.760119 10 H 2.701472 2.359371 3.639177 3.413658 2.330472 11 C 3.102170 2.895716 2.142739 2.731097 3.296057 12 H 3.415606 3.638984 2.359571 2.700766 3.462626 13 H 3.518717 3.791339 1.089222 2.209856 4.184083 14 H 2.209943 1.089224 3.791328 3.518577 2.499617 15 C 2.911142 2.397406 1.388303 2.511105 3.853362 16 H 3.993086 3.381568 2.157491 3.477677 4.937174 17 C 2.510734 1.388364 2.397489 2.911756 3.404132 18 H 3.477312 2.157584 3.381585 3.993759 4.311484 19 O 4.304802 3.761096 2.799303 3.864696 4.633079 20 O 3.864641 2.797787 3.762200 4.303916 4.008370 21 C 4.639175 3.654713 3.656278 4.638990 4.965826 22 H 4.814617 3.674932 3.676563 4.814861 5.346219 23 H 5.613345 4.651296 4.652854 5.613026 5.816739 6 7 8 9 10 6 H 0.000000 7 H 2.893915 0.000000 8 H 2.273745 1.762814 0.000000 9 C 3.783044 3.291290 4.181979 0.000000 10 H 3.683112 3.456986 4.470297 1.073251 0.000000 11 C 4.182818 2.757028 3.782757 1.399512 2.260647 12 H 4.471886 2.327502 3.681303 2.260772 2.828825 13 H 4.215836 2.500257 2.593978 3.638419 4.424888 14 H 2.595018 4.181682 4.217967 2.535578 2.414124 15 C 3.474641 3.403733 2.981792 3.044344 3.891717 16 H 4.493906 4.311322 3.813209 3.845911 4.790185 17 C 2.979360 3.852420 3.478077 2.700998 3.340945 18 H 3.810852 4.936101 4.497871 3.359844 3.984265 19 O 5.326864 4.006173 4.804821 2.291478 3.293106 20 O 4.804207 4.628987 5.327281 1.411471 2.063543 21 C 5.598079 4.962920 5.599217 2.304694 3.241443 22 H 5.640623 5.344161 5.642811 2.950724 3.921505 23 H 6.604739 5.813502 6.605524 3.064373 3.845315 11 12 13 14 15 11 C 0.000000 12 H 1.073219 0.000000 13 H 2.537144 2.414611 0.000000 14 H 3.637580 4.424482 4.860205 0.000000 15 C 2.701426 3.340561 2.152081 3.387409 0.000000 16 H 3.360463 3.983830 2.492404 4.284569 1.086024 17 C 3.043988 3.891185 3.387399 2.152209 1.407920 18 H 3.845024 4.789183 4.284443 2.492652 2.167374 19 O 1.411350 2.063482 2.912671 4.448073 2.935115 20 O 2.291451 3.293224 4.449810 2.910115 3.448964 21 C 2.304635 3.241489 4.053575 4.051066 3.284296 22 H 2.950728 3.921456 4.105283 4.102745 2.923283 23 H 3.064230 3.845385 4.931824 4.929198 4.361193 16 17 18 19 20 16 H 0.000000 17 C 2.167335 0.000000 18 H 2.498721 1.086003 0.000000 19 O 3.146353 3.447894 3.963170 0.000000 20 O 3.965135 2.934589 3.145323 2.328476 0.000000 21 C 3.435437 3.283211 3.433333 1.453102 1.453055 22 H 2.818023 2.922018 2.815469 2.083373 2.083385 23 H 4.428624 4.360144 4.426516 2.074605 2.074579 21 22 23 21 C 0.000000 22 H 1.097863 0.000000 23 H 1.097140 1.865083 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 2.081100 0.771893 -0.573552 2 6 0 0.989855 1.356642 0.291136 3 6 0 0.991411 -1.356783 0.290912 4 6 0 2.080750 -0.770680 -0.575220 5 1 0 2.019995 1.158807 -1.607508 6 1 0 3.054240 1.136782 -0.180029 7 1 0 2.016566 -1.155258 -1.609901 8 1 0 3.054830 -1.136957 -0.185405 9 6 0 -0.622484 0.699532 -0.955872 10 1 0 -0.295108 1.413984 -1.686796 11 6 0 -0.622772 -0.699980 -0.955825 12 1 0 -0.295156 -1.414841 -1.686194 13 1 0 0.837632 -2.430261 0.188922 14 1 0 0.834872 2.429944 0.189095 15 6 0 0.601019 -0.704329 1.452498 16 1 0 0.139892 -1.250108 2.270382 17 6 0 0.599994 0.703591 1.452639 18 1 0 0.137842 1.248612 2.270422 19 8 0 -1.749556 -1.164289 -0.244008 20 8 0 -1.749458 1.164187 -0.244341 21 6 0 -2.403562 0.000088 0.328713 22 1 0 -2.235832 0.000196 1.413687 23 1 0 -3.449525 0.000078 -0.002464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531748 1.0813922 0.9942871 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1383073497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000306 0.000017 -0.000091 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615361929050E-02 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001962 0.000004914 0.000006958 2 6 0.000002339 0.000000840 -0.000002116 3 6 -0.000001055 0.000001661 0.000000682 4 6 -0.000006559 -0.000004249 0.000007291 5 1 0.000008968 0.000004340 -0.000000733 6 1 -0.000003728 -0.000003207 -0.000011206 7 1 -0.000002519 0.000000653 0.000000953 8 1 0.000000509 -0.000002705 0.000004832 9 6 -0.000001154 0.000161029 -0.000013103 10 1 0.000002026 0.000005613 0.000006427 11 6 -0.000006851 -0.000162174 -0.000026503 12 1 0.000008293 -0.000002134 0.000003920 13 1 0.000002776 -0.000004259 -0.000009329 14 1 -0.000005780 -0.000002178 0.000004586 15 6 0.000003224 0.000038641 -0.000002070 16 1 0.000002847 0.000002999 0.000000948 17 6 0.000000370 -0.000035548 -0.000004210 18 1 0.000001053 -0.000002961 0.000001926 19 8 -0.000012353 -0.000000898 0.000029962 20 8 -0.000005304 -0.000000398 0.000017157 21 6 0.000010557 0.000000207 -0.000013381 22 1 0.000005594 0.000000357 0.000001217 23 1 -0.000001289 -0.000000545 -0.000004209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162174 RMS 0.000029123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127300 RMS 0.000012279 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07894 0.00193 0.00353 0.00828 0.01011 Eigenvalues --- 0.01081 0.01181 0.01480 0.01760 0.02160 Eigenvalues --- 0.02328 0.02452 0.02568 0.02685 0.03026 Eigenvalues --- 0.03100 0.03468 0.03828 0.03873 0.04146 Eigenvalues --- 0.04492 0.04540 0.05969 0.06021 0.06572 Eigenvalues --- 0.06660 0.06922 0.07041 0.07469 0.07561 Eigenvalues --- 0.08221 0.08434 0.08980 0.09099 0.09300 Eigenvalues --- 0.09607 0.10524 0.11007 0.15148 0.22055 Eigenvalues --- 0.24110 0.24344 0.25295 0.25363 0.25453 Eigenvalues --- 0.25482 0.25724 0.26361 0.26531 0.26712 Eigenvalues --- 0.27200 0.27732 0.29694 0.30680 0.33495 Eigenvalues --- 0.33783 0.34378 0.37332 0.39977 0.51259 Eigenvalues --- 0.55846 0.61484 0.97846 Eigenvectors required to have negative eigenvalues: R9 R5 D65 R20 D72 1 0.59439 0.57160 0.15938 0.14873 -0.13440 D63 D68 D40 D28 D53 1 -0.13331 0.12093 0.11879 0.11620 -0.11301 RFO step: Lambda0=1.613711297D-09 Lambda=-6.31451343D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022383 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85369 0.00000 0.00000 0.00000 0.00000 2.85370 R2 2.91504 -0.00001 0.00000 -0.00002 -0.00002 2.91502 R3 2.08941 0.00000 0.00000 0.00000 0.00000 2.08941 R4 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 R5 4.04704 0.00001 0.00000 -0.00019 -0.00019 4.04685 R6 2.05834 0.00000 0.00000 0.00002 0.00002 2.05835 R7 2.62363 -0.00001 0.00000 0.00001 0.00001 2.62364 R8 2.85365 0.00000 0.00000 0.00000 0.00000 2.85365 R9 4.04919 0.00000 0.00000 0.00010 0.00010 4.04929 R10 2.05833 0.00000 0.00000 -0.00002 -0.00002 2.05832 R11 2.62351 -0.00001 0.00000 -0.00002 -0.00002 2.62349 R12 2.08948 0.00000 0.00000 0.00000 0.00000 2.08948 R13 2.10002 0.00000 0.00000 0.00000 0.00000 2.10001 R14 2.02815 -0.00001 0.00000 0.00001 0.00001 2.02816 R15 2.64469 -0.00013 0.00000 -0.00009 -0.00009 2.64460 R16 2.66729 0.00001 0.00000 0.00003 0.00003 2.66732 R17 2.02809 -0.00001 0.00000 -0.00001 -0.00001 2.02808 R18 2.66707 0.00001 0.00000 0.00002 0.00002 2.66709 R19 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 R20 2.66058 0.00003 0.00000 0.00014 0.00014 2.66073 R21 2.05225 0.00000 0.00000 0.00000 0.00000 2.05225 R22 2.74597 -0.00001 0.00000 0.00000 0.00000 2.74597 R23 2.74588 -0.00001 0.00000 -0.00001 -0.00001 2.74586 R24 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 R25 2.07329 0.00000 0.00000 0.00001 0.00001 2.07330 A1 1.96891 0.00000 0.00000 -0.00001 -0.00001 1.96890 A2 1.93909 0.00000 0.00000 0.00002 0.00002 1.93911 A3 1.87851 0.00000 0.00000 0.00002 0.00002 1.87853 A4 1.92721 0.00000 0.00000 -0.00001 -0.00001 1.92720 A5 1.90596 0.00000 0.00000 0.00001 0.00001 1.90597 A6 1.83862 0.00000 0.00000 -0.00003 -0.00003 1.83859 A7 1.66274 0.00000 0.00000 0.00002 0.00002 1.66276 A8 2.01611 0.00000 0.00000 0.00000 0.00000 2.01611 A9 2.09418 0.00001 0.00000 -0.00001 -0.00001 2.09417 A10 1.71194 0.00001 0.00000 0.00015 0.00015 1.71209 A11 1.70258 -0.00001 0.00000 0.00003 0.00003 1.70260 A12 2.09661 0.00000 0.00000 -0.00007 -0.00007 2.09654 A13 1.66166 0.00000 0.00000 0.00007 0.00007 1.66173 A14 2.01601 -0.00001 0.00000 -0.00005 -0.00005 2.01596 A15 2.09479 0.00001 0.00000 0.00005 0.00005 2.09485 A16 1.71253 0.00001 0.00000 -0.00004 -0.00004 1.71249 A17 1.70211 -0.00001 0.00000 -0.00018 -0.00018 1.70192 A18 2.09649 0.00000 0.00000 0.00006 0.00006 2.09656 A19 1.96890 0.00000 0.00000 0.00003 0.00003 1.96893 A20 1.92713 -0.00001 0.00000 -0.00002 -0.00002 1.92711 A21 1.90606 0.00000 0.00000 0.00000 0.00000 1.90606 A22 1.93891 0.00000 0.00000 -0.00005 -0.00005 1.93886 A23 1.87884 0.00000 0.00000 0.00002 0.00002 1.87885 A24 1.83847 0.00000 0.00000 0.00002 0.00002 1.83849 A25 1.53344 0.00000 0.00000 0.00005 0.00005 1.53349 A26 1.88280 0.00001 0.00000 0.00006 0.00006 1.88286 A27 1.77887 -0.00001 0.00000 -0.00012 -0.00012 1.77875 A28 2.29933 -0.00001 0.00000 -0.00003 -0.00003 2.29930 A29 1.94735 0.00000 0.00000 -0.00001 -0.00001 1.94734 A30 1.90606 0.00001 0.00000 0.00004 0.00004 1.90610 A31 1.88219 0.00001 0.00000 -0.00001 -0.00001 1.88218 A32 1.53262 0.00000 0.00000 -0.00003 -0.00003 1.53259 A33 1.77945 -0.00002 0.00000 -0.00004 -0.00004 1.77940 A34 2.29964 0.00000 0.00000 0.00007 0.00007 2.29971 A35 1.90621 0.00001 0.00000 0.00001 0.00001 1.90622 A36 1.94745 0.00000 0.00000 -0.00004 -0.00004 1.94742 A37 2.10986 0.00000 0.00000 0.00004 0.00004 2.10990 A38 2.06037 -0.00001 0.00000 -0.00004 -0.00004 2.06033 A39 2.09690 0.00001 0.00000 0.00000 0.00000 2.09690 A40 2.06019 -0.00001 0.00000 0.00000 0.00000 2.06018 A41 2.10995 0.00000 0.00000 0.00001 0.00001 2.10996 A42 2.09699 0.00001 0.00000 -0.00001 -0.00001 2.09698 A43 1.86972 0.00000 0.00000 0.00003 0.00003 1.86976 A44 1.86973 0.00000 0.00000 0.00000 0.00000 1.86972 A45 1.85867 -0.00002 0.00000 0.00002 0.00002 1.85869 A46 1.89740 0.00001 0.00000 -0.00003 -0.00003 1.89737 A47 1.88610 0.00001 0.00000 0.00001 0.00001 1.88611 A48 1.89747 0.00001 0.00000 0.00001 0.00001 1.89748 A49 1.88612 0.00001 0.00000 -0.00001 -0.00001 1.88611 A50 2.03081 0.00000 0.00000 -0.00001 -0.00001 2.03080 D1 -1.18756 0.00001 0.00000 0.00005 0.00005 -1.18751 D2 -2.96027 0.00000 0.00000 -0.00013 -0.00013 -2.96040 D3 0.59027 0.00000 0.00000 0.00009 0.00009 0.59036 D4 0.98733 0.00000 0.00000 0.00005 0.00005 0.98739 D5 -0.78538 0.00000 0.00000 -0.00013 -0.00013 -0.78550 D6 2.76516 -0.00001 0.00000 0.00010 0.00010 2.76526 D7 2.99188 0.00000 0.00000 0.00004 0.00004 2.99192 D8 1.21917 0.00000 0.00000 -0.00014 -0.00014 1.21903 D9 -1.51347 0.00000 0.00000 0.00008 0.00008 -1.51339 D10 -0.00249 0.00000 0.00000 -0.00011 -0.00011 -0.00260 D11 2.17857 0.00000 0.00000 -0.00016 -0.00016 2.17841 D12 -2.09094 0.00000 0.00000 -0.00015 -0.00015 -2.09108 D13 -2.18387 0.00001 0.00000 -0.00012 -0.00012 -2.18399 D14 -0.00280 0.00000 0.00000 -0.00017 -0.00017 -0.00298 D15 2.01088 0.00000 0.00000 -0.00016 -0.00016 2.01071 D16 2.08547 0.00001 0.00000 -0.00008 -0.00008 2.08539 D17 -2.01665 0.00000 0.00000 -0.00014 -0.00014 -2.01679 D18 -0.00297 0.00000 0.00000 -0.00012 -0.00012 -0.00310 D19 -1.21225 0.00000 0.00000 0.00025 0.00025 -1.21200 D20 1.11725 0.00000 0.00000 0.00026 0.00026 1.11751 D21 3.12307 0.00001 0.00000 0.00026 0.00026 3.12333 D22 0.82533 0.00000 0.00000 0.00028 0.00028 0.82561 D23 -3.12836 -0.00001 0.00000 0.00029 0.00029 -3.12807 D24 -1.12254 0.00001 0.00000 0.00029 0.00029 -1.12225 D25 2.95499 0.00000 0.00000 0.00026 0.00026 2.95525 D26 -0.99869 -0.00001 0.00000 0.00026 0.00026 -0.99843 D27 1.00712 0.00000 0.00000 0.00026 0.00026 1.00739 D28 -0.61870 0.00000 0.00000 -0.00009 -0.00009 -0.61879 D29 2.71423 0.00000 0.00000 -0.00008 -0.00008 2.71415 D30 1.13657 -0.00001 0.00000 -0.00006 -0.00006 1.13651 D31 -1.81369 0.00000 0.00000 -0.00004 -0.00004 -1.81373 D32 2.95074 0.00000 0.00000 0.00012 0.00012 2.95086 D33 0.00048 0.00000 0.00000 0.00014 0.00014 0.00062 D34 1.19033 -0.00002 0.00000 -0.00005 -0.00005 1.19028 D35 -0.98431 -0.00001 0.00000 -0.00001 -0.00001 -0.98432 D36 -2.98877 -0.00001 0.00000 -0.00002 -0.00002 -2.98878 D37 2.96314 -0.00001 0.00000 -0.00006 -0.00006 2.96307 D38 0.78850 0.00000 0.00000 -0.00003 -0.00003 0.78847 D39 -1.21596 0.00000 0.00000 -0.00004 -0.00004 -1.21600 D40 -0.58642 -0.00001 0.00000 0.00011 0.00011 -0.58631 D41 -2.76106 0.00000 0.00000 0.00015 0.00015 -2.76091 D42 1.51767 0.00000 0.00000 0.00014 0.00014 1.51781 D43 -1.11639 0.00000 0.00000 0.00033 0.00033 -1.11607 D44 1.21295 0.00000 0.00000 0.00039 0.00039 1.21334 D45 -3.12241 -0.00001 0.00000 0.00034 0.00034 -3.12207 D46 3.12943 0.00001 0.00000 0.00037 0.00037 3.12981 D47 -0.82440 0.00000 0.00000 0.00043 0.00043 -0.82397 D48 1.12342 0.00000 0.00000 0.00039 0.00039 1.12381 D49 0.99987 0.00001 0.00000 0.00036 0.00036 1.00023 D50 -2.95397 0.00001 0.00000 0.00042 0.00042 -2.95355 D51 -1.00615 0.00000 0.00000 0.00038 0.00038 -1.00577 D52 -2.71501 0.00000 0.00000 -0.00014 -0.00014 -2.71515 D53 0.61790 0.00000 0.00000 -0.00014 -0.00014 0.61776 D54 1.81433 0.00000 0.00000 -0.00012 -0.00012 1.81421 D55 -1.13595 0.00001 0.00000 -0.00012 -0.00012 -1.13607 D56 -0.00022 0.00000 0.00000 0.00002 0.00002 -0.00020 D57 -2.95050 0.00000 0.00000 0.00002 0.00002 -2.95047 D58 -0.00076 0.00000 0.00000 -0.00033 -0.00033 -0.00108 D59 -1.80735 0.00000 0.00000 -0.00031 -0.00031 -1.80766 D60 1.91978 -0.00001 0.00000 -0.00038 -0.00038 1.91939 D61 1.80746 0.00000 0.00000 -0.00021 -0.00021 1.80725 D62 0.00087 0.00000 0.00000 -0.00019 -0.00019 0.00067 D63 -2.55519 0.00000 0.00000 -0.00027 -0.00027 -2.55546 D64 -1.92085 0.00000 0.00000 -0.00023 -0.00023 -1.92107 D65 2.55574 0.00000 0.00000 -0.00021 -0.00021 2.55554 D66 -0.00031 0.00000 0.00000 -0.00028 -0.00028 -0.00059 D67 -1.89093 -0.00001 0.00000 -0.00012 -0.00012 -1.89104 D68 2.77901 0.00000 0.00000 -0.00012 -0.00012 2.77889 D69 0.09772 0.00000 0.00000 -0.00010 -0.00010 0.09762 D70 1.89108 0.00002 0.00000 0.00051 0.00051 1.89159 D71 -0.09721 0.00000 0.00000 0.00054 0.00054 -0.09667 D72 -2.77951 0.00000 0.00000 0.00045 0.00045 -2.77906 D73 -0.00031 0.00000 0.00000 0.00012 0.00012 -0.00020 D74 2.95142 0.00000 0.00000 0.00010 0.00010 2.95153 D75 -2.95206 0.00001 0.00000 0.00011 0.00011 -2.95195 D76 -0.00032 0.00000 0.00000 0.00010 0.00010 -0.00023 D77 0.15409 -0.00001 0.00000 -0.00059 -0.00059 0.15349 D78 -1.88756 0.00000 0.00000 -0.00061 -0.00061 -1.88816 D79 2.17690 -0.00001 0.00000 -0.00059 -0.00059 2.17632 D80 -0.15427 0.00001 0.00000 0.00043 0.00043 -0.15384 D81 1.88732 0.00000 0.00000 0.00041 0.00041 1.88774 D82 -2.17707 0.00001 0.00000 0.00041 0.00041 -2.17667 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001084 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-3.076535D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5101 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5426 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1057 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1113 -DE/DX = 0.0 ! ! R5 R(2,9) 2.1416 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0892 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3884 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5101 -DE/DX = 0.0 ! ! R9 R(3,11) 2.1427 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0892 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3883 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1057 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1113 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0733 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3995 -DE/DX = -0.0001 ! ! R16 R(9,20) 1.4115 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0732 -DE/DX = 0.0 ! ! R18 R(11,19) 1.4114 -DE/DX = 0.0 ! ! R19 R(15,16) 1.086 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4079 -DE/DX = 0.0 ! ! R21 R(17,18) 1.086 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4531 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4531 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0979 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.8101 -DE/DX = 0.0 ! ! A2 A(2,1,5) 111.1015 -DE/DX = 0.0 ! ! A3 A(2,1,6) 107.6306 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.4209 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.2034 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.3453 -DE/DX = 0.0 ! ! A7 A(1,2,9) 95.2681 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.5146 -DE/DX = 0.0 ! ! A9 A(1,2,17) 119.9877 -DE/DX = 0.0 ! ! A10 A(9,2,14) 98.0868 -DE/DX = 0.0 ! ! A11 A(9,2,17) 97.5504 -DE/DX = 0.0 ! ! A12 A(14,2,17) 120.1269 -DE/DX = 0.0 ! ! A13 A(4,3,11) 95.206 -DE/DX = 0.0 ! ! A14 A(4,3,13) 115.5091 -DE/DX = 0.0 ! ! A15 A(4,3,15) 120.0228 -DE/DX = 0.0 ! ! A16 A(11,3,13) 98.1206 -DE/DX = 0.0 ! ! A17 A(11,3,15) 97.5235 -DE/DX = 0.0 ! ! A18 A(13,3,15) 120.1202 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.8095 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.4162 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.2094 -DE/DX = 0.0 ! ! A22 A(3,4,7) 111.0912 -DE/DX = 0.0 ! ! A23 A(3,4,8) 107.6494 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.3367 -DE/DX = 0.0 ! ! A25 A(2,9,10) 87.8595 -DE/DX = 0.0 ! ! A26 A(2,9,11) 107.8765 -DE/DX = 0.0 ! ! A27 A(2,9,20) 101.922 -DE/DX = 0.0 ! ! A28 A(10,9,11) 131.7418 -DE/DX = 0.0 ! ! A29 A(10,9,20) 111.5751 -DE/DX = 0.0 ! ! A30 A(11,9,20) 109.2092 -DE/DX = 0.0 ! ! A31 A(3,11,9) 107.8418 -DE/DX = 0.0 ! ! A32 A(3,11,12) 87.8125 -DE/DX = 0.0 ! ! A33 A(3,11,19) 101.9549 -DE/DX = 0.0 ! ! A34 A(9,11,12) 131.7595 -DE/DX = 0.0 ! ! A35 A(9,11,19) 109.218 -DE/DX = 0.0 ! ! A36 A(12,11,19) 111.5809 -DE/DX = 0.0 ! ! A37 A(3,15,16) 120.8861 -DE/DX = 0.0 ! ! A38 A(3,15,17) 118.0507 -DE/DX = 0.0 ! ! A39 A(16,15,17) 120.1433 -DE/DX = 0.0 ! ! A40 A(2,17,15) 118.0399 -DE/DX = 0.0 ! ! A41 A(2,17,18) 120.8914 -DE/DX = 0.0 ! ! A42 A(15,17,18) 120.1486 -DE/DX = 0.0 ! ! A43 A(11,19,21) 107.1273 -DE/DX = 0.0 ! ! A44 A(9,20,21) 107.1274 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.4939 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.7129 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.0654 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.7171 -DE/DX = 0.0 ! ! A49 A(20,21,23) 108.0666 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.357 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -68.0422 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -169.6109 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 33.82 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 56.57 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -44.9988 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 158.4322 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 171.4222 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 69.8534 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -86.7156 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.1429 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 124.8228 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -119.8019 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -125.1263 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.1607 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 115.2147 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 119.4887 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -115.5456 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.1703 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -69.4568 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 64.0138 -DE/DX = 0.0 ! ! D21 D(1,2,9,20) 178.9386 -DE/DX = 0.0 ! ! D22 D(14,2,9,10) 47.2878 -DE/DX = 0.0 ! ! D23 D(14,2,9,11) -179.2416 -DE/DX = 0.0 ! ! D24 D(14,2,9,20) -64.3168 -DE/DX = 0.0 ! ! D25 D(17,2,9,10) 169.3084 -DE/DX = 0.0 ! ! D26 D(17,2,9,11) -57.221 -DE/DX = 0.0 ! ! D27 D(17,2,9,20) 57.7039 -DE/DX = 0.0 ! ! D28 D(1,2,17,15) -35.4487 -DE/DX = 0.0 ! ! D29 D(1,2,17,18) 155.5138 -DE/DX = 0.0 ! ! D30 D(9,2,17,15) 65.1205 -DE/DX = 0.0 ! ! D31 D(9,2,17,18) -103.917 -DE/DX = 0.0 ! ! D32 D(14,2,17,15) 169.0651 -DE/DX = 0.0 ! ! D33 D(14,2,17,18) 0.0276 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 68.2009 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -56.3965 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -171.2437 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) 169.7752 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 45.1778 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -69.6693 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -33.5994 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) -158.1968 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 86.9561 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -63.9646 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 69.4972 -DE/DX = 0.0 ! ! D45 D(4,3,11,19) -178.9009 -DE/DX = 0.0 ! ! D46 D(13,3,11,9) 179.3033 -DE/DX = 0.0 ! ! D47 D(13,3,11,12) -47.2349 -DE/DX = 0.0 ! ! D48 D(13,3,11,19) 64.367 -DE/DX = 0.0 ! ! D49 D(15,3,11,9) 57.2881 -DE/DX = 0.0 ! ! D50 D(15,3,11,12) -169.2501 -DE/DX = 0.0 ! ! D51 D(15,3,11,19) -57.6482 -DE/DX = 0.0 ! ! D52 D(4,3,15,16) -155.5588 -DE/DX = 0.0 ! ! D53 D(4,3,15,17) 35.4029 -DE/DX = 0.0 ! ! D54 D(11,3,15,16) 103.9533 -DE/DX = 0.0 ! ! D55 D(11,3,15,17) -65.085 -DE/DX = 0.0 ! ! D56 D(13,3,15,16) -0.0127 -DE/DX = 0.0 ! ! D57 D(13,3,15,17) -169.0509 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) -0.0433 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) -103.5536 -DE/DX = 0.0 ! ! D60 D(2,9,11,19) 109.995 -DE/DX = 0.0 ! ! D61 D(10,9,11,3) 103.56 -DE/DX = 0.0 ! ! D62 D(10,9,11,12) 0.0497 -DE/DX = 0.0 ! ! D63 D(10,9,11,19) -146.4016 -DE/DX = 0.0 ! ! D64 D(20,9,11,3) -110.0564 -DE/DX = 0.0 ! ! D65 D(20,9,11,12) 146.4333 -DE/DX = 0.0 ! ! D66 D(20,9,11,19) -0.018 -DE/DX = 0.0 ! ! D67 D(2,9,20,21) -108.3421 -DE/DX = 0.0 ! ! D68 D(10,9,20,21) 159.2256 -DE/DX = 0.0 ! ! D69 D(11,9,20,21) 5.5988 -DE/DX = 0.0 ! ! D70 D(3,11,19,21) 108.3508 -DE/DX = 0.0 ! ! D71 D(9,11,19,21) -5.57 -DE/DX = 0.0 ! ! D72 D(12,11,19,21) -159.254 -DE/DX = 0.0 ! ! D73 D(3,15,17,2) -0.0179 -DE/DX = 0.0 ! ! D74 D(3,15,17,18) 169.1041 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) -169.1406 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) -0.0186 -DE/DX = 0.0 ! ! D77 D(11,19,21,20) 8.8285 -DE/DX = 0.0 ! ! D78 D(11,19,21,22) -108.1492 -DE/DX = 0.0 ! ! D79 D(11,19,21,23) 124.7273 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -8.8392 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) 108.1357 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) -124.7372 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144610 0.048221 -0.037112 2 6 0 0.939394 -0.537567 0.835940 3 6 0 0.937904 2.175856 0.838852 4 6 0 -0.144211 1.590795 -0.036987 5 1 0 -0.074919 -0.337495 -1.070972 6 1 0 -1.120997 -0.317092 0.347883 7 1 0 -0.071417 1.976571 -1.070651 8 1 0 -1.121489 1.956652 0.345141 9 6 0 2.562061 0.120935 -0.396855 10 1 0 2.240756 -0.592657 -1.131305 11 6 0 2.562381 1.520446 -0.395182 12 1 0 2.240866 2.236166 -1.127420 13 1 0 1.092551 3.249447 0.739390 14 1 0 1.095195 -1.610755 0.733947 15 6 0 1.318609 1.522042 2.002886 16 1 0 1.772933 2.066858 2.825208 17 6 0 1.319600 0.114124 2.001401 18 1 0 1.774924 -0.431861 2.822366 19 8 0 3.683219 1.983892 0.326517 20 8 0 3.683069 -0.344582 0.323481 21 6 0 4.332413 0.818830 0.903304 22 1 0 4.155668 0.817469 1.986845 23 1 0 5.381093 0.819189 0.580835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510110 0.000000 3 C 2.542829 2.713425 0.000000 4 C 1.542574 2.542857 1.510087 0.000000 5 H 1.105667 2.169141 3.315143 2.189116 0.000000 6 H 1.111309 2.128854 3.270308 2.177675 1.762908 7 H 2.189085 3.313264 2.169019 1.105705 2.314069 8 H 2.177732 3.272499 2.129061 1.111281 2.892022 9 C 2.731441 2.141602 2.896128 3.100629 2.760119 10 H 2.701472 2.359371 3.639177 3.413658 2.330472 11 C 3.102170 2.895716 2.142739 2.731097 3.296057 12 H 3.415606 3.638984 2.359571 2.700766 3.462626 13 H 3.518717 3.791339 1.089222 2.209856 4.184083 14 H 2.209943 1.089224 3.791328 3.518577 2.499617 15 C 2.911142 2.397406 1.388303 2.511105 3.853362 16 H 3.993086 3.381568 2.157491 3.477677 4.937174 17 C 2.510734 1.388364 2.397489 2.911756 3.404132 18 H 3.477312 2.157584 3.381585 3.993759 4.311484 19 O 4.304802 3.761096 2.799303 3.864696 4.633079 20 O 3.864641 2.797787 3.762200 4.303916 4.008370 21 C 4.639175 3.654713 3.656278 4.638990 4.965826 22 H 4.814617 3.674932 3.676563 4.814861 5.346219 23 H 5.613345 4.651296 4.652854 5.613026 5.816739 6 7 8 9 10 6 H 0.000000 7 H 2.893915 0.000000 8 H 2.273745 1.762814 0.000000 9 C 3.783044 3.291290 4.181979 0.000000 10 H 3.683112 3.456986 4.470297 1.073251 0.000000 11 C 4.182818 2.757028 3.782757 1.399512 2.260647 12 H 4.471886 2.327502 3.681303 2.260772 2.828825 13 H 4.215836 2.500257 2.593978 3.638419 4.424888 14 H 2.595018 4.181682 4.217967 2.535578 2.414124 15 C 3.474641 3.403733 2.981792 3.044344 3.891717 16 H 4.493906 4.311322 3.813209 3.845911 4.790185 17 C 2.979360 3.852420 3.478077 2.700998 3.340945 18 H 3.810852 4.936101 4.497871 3.359844 3.984265 19 O 5.326864 4.006173 4.804821 2.291478 3.293106 20 O 4.804207 4.628987 5.327281 1.411471 2.063543 21 C 5.598079 4.962920 5.599217 2.304694 3.241443 22 H 5.640623 5.344161 5.642811 2.950724 3.921505 23 H 6.604739 5.813502 6.605524 3.064373 3.845315 11 12 13 14 15 11 C 0.000000 12 H 1.073219 0.000000 13 H 2.537144 2.414611 0.000000 14 H 3.637580 4.424482 4.860205 0.000000 15 C 2.701426 3.340561 2.152081 3.387409 0.000000 16 H 3.360463 3.983830 2.492404 4.284569 1.086024 17 C 3.043988 3.891185 3.387399 2.152209 1.407920 18 H 3.845024 4.789183 4.284443 2.492652 2.167374 19 O 1.411350 2.063482 2.912671 4.448073 2.935115 20 O 2.291451 3.293224 4.449810 2.910115 3.448964 21 C 2.304635 3.241489 4.053575 4.051066 3.284296 22 H 2.950728 3.921456 4.105283 4.102745 2.923283 23 H 3.064230 3.845385 4.931824 4.929198 4.361193 16 17 18 19 20 16 H 0.000000 17 C 2.167335 0.000000 18 H 2.498721 1.086003 0.000000 19 O 3.146353 3.447894 3.963170 0.000000 20 O 3.965135 2.934589 3.145323 2.328476 0.000000 21 C 3.435437 3.283211 3.433333 1.453102 1.453055 22 H 2.818023 2.922018 2.815469 2.083373 2.083385 23 H 4.428624 4.360144 4.426516 2.074605 2.074579 21 22 23 21 C 0.000000 22 H 1.097863 0.000000 23 H 1.097140 1.865083 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 2.081100 0.771893 -0.573552 2 6 0 0.989855 1.356642 0.291136 3 6 0 0.991411 -1.356783 0.290912 4 6 0 2.080750 -0.770680 -0.575220 5 1 0 2.019995 1.158807 -1.607508 6 1 0 3.054240 1.136782 -0.180029 7 1 0 2.016566 -1.155258 -1.609901 8 1 0 3.054830 -1.136957 -0.185405 9 6 0 -0.622484 0.699532 -0.955872 10 1 0 -0.295108 1.413984 -1.686796 11 6 0 -0.622772 -0.699980 -0.955825 12 1 0 -0.295156 -1.414841 -1.686194 13 1 0 0.837632 -2.430261 0.188922 14 1 0 0.834872 2.429944 0.189095 15 6 0 0.601019 -0.704329 1.452498 16 1 0 0.139892 -1.250108 2.270382 17 6 0 0.599994 0.703591 1.452639 18 1 0 0.137842 1.248612 2.270422 19 8 0 -1.749556 -1.164289 -0.244008 20 8 0 -1.749458 1.164187 -0.244341 21 6 0 -2.403562 0.000088 0.328713 22 1 0 -2.235832 0.000196 1.413687 23 1 0 -3.449525 0.000078 -0.002464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531748 1.0813922 0.9942871 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16557 -1.08677 -1.05744 -0.96428 -0.95366 Alpha occ. eigenvalues -- -0.94493 -0.86780 -0.80107 -0.78772 -0.76551 Alpha occ. eigenvalues -- -0.65827 -0.63427 -0.62155 -0.60249 -0.58369 Alpha occ. eigenvalues -- -0.56781 -0.55258 -0.52882 -0.50294 -0.49927 Alpha occ. eigenvalues -- -0.49384 -0.48627 -0.46378 -0.46172 -0.44395 Alpha occ. eigenvalues -- -0.42940 -0.42393 -0.38884 -0.30845 -0.29893 Alpha virt. eigenvalues -- 0.01631 0.01788 0.06114 0.08346 0.08932 Alpha virt. eigenvalues -- 0.11347 0.14396 0.14881 0.16241 0.16808 Alpha virt. eigenvalues -- 0.17374 0.18488 0.18558 0.18862 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21913 0.22708 0.23003 0.23602 0.23952 Alpha virt. eigenvalues -- 0.24106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.264609 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096492 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096842 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.264490 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.870726 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857795 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.870741 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857846 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993881 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.825328 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.993883 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825314 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867944 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867935 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.174345 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.856707 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.174697 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856679 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425743 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425893 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786571 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.873687 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871854 Mulliken charges: 1 1 C -0.264609 2 C -0.096492 3 C -0.096842 4 C -0.264490 5 H 0.129274 6 H 0.142205 7 H 0.129259 8 H 0.142154 9 C 0.006119 10 H 0.174672 11 C 0.006117 12 H 0.174686 13 H 0.132056 14 H 0.132065 15 C -0.174345 16 H 0.143293 17 C -0.174697 18 H 0.143321 19 O -0.425743 20 O -0.425893 21 C 0.213429 22 H 0.126313 23 H 0.128146 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006869 2 C 0.035573 3 C 0.035214 4 C 0.006923 9 C 0.180791 11 C 0.180804 15 C -0.031052 17 C -0.031376 19 O -0.425743 20 O -0.425893 21 C 0.467889 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1545 Y= -0.0002 Z= -0.8185 Tot= 1.4152 N-N= 3.821383073497D+02 E-N=-6.880690053432D+02 KE=-3.752882293850D+01 1\1\GINC-CX1-132-1-11\FTS\RPM6\ZDO\C9H12O2\SCAN-USER-1\20-Feb-2018\0\\ # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine\\Title Card Required\\0,1\C,-0.1446097362,0.0482212451,-0.03711 18959\C,0.9393937045,-0.5375665261,0.8359404221\C,0.937903569,2.175856 4845,0.8388519848\C,-0.1442105024,1.5907950807,-0.0369867765\H,-0.0749 19272,-0.3374951577,-1.0709715871\H,-1.1209972864,-0.317091799,0.34788 26545\H,-0.0714169847,1.9765708102,-1.070651235\H,-1.1214888743,1.9566 518408,0.3451406017\C,2.5620607816,0.1209353728,-0.3968552847\H,2.2407 561163,-0.5926569834,-1.1313047472\C,2.5623812522,1.5204463019,-0.3951 824925\H,2.2408658065,2.2361655139,-1.1274204262\H,1.0925510065,3.2494 468044,0.7393896774\H,1.0951952806,-1.6107546731,0.7339466164\C,1.3186 094445,1.5220423866,2.0028857993\H,1.7729330866,2.0668575727,2.8252082 63\C,1.3195995955,0.1141237335,2.0014011513\H,1.7749237121,-0.43186105 33,2.8223655056\O,3.6832190694,1.9838924881,0.3265168222\O,3.683069234 ,-0.3445820017,0.3234813607\C,4.3324126574,0.8188299589,0.9033036035\H ,4.1556683415,0.817468638,1.9868452825\H,5.3810930578,0.8191894123,0.5 808346799\\Version=ES64L-G09RevD.01\State=1-A\HF=-0.0061536\RMSD=7.454 e-09\RMSF=2.912e-05\Dipole=-0.4515158,0.0004697,-0.3258024\PG=C01 [X(C 9H12O2)]\\@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 0 minutes 53.6 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Feb 20 15:56:34 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1446097362,0.0482212451,-0.0371118959 C,0,0.9393937045,-0.5375665261,0.8359404221 C,0,0.937903569,2.1758564845,0.8388519848 C,0,-0.1442105024,1.5907950807,-0.0369867765 H,0,-0.074919272,-0.3374951577,-1.0709715871 H,0,-1.1209972864,-0.317091799,0.3478826545 H,0,-0.0714169847,1.9765708102,-1.070651235 H,0,-1.1214888743,1.9566518408,0.3451406017 C,0,2.5620607816,0.1209353728,-0.3968552847 H,0,2.2407561163,-0.5926569834,-1.1313047472 C,0,2.5623812522,1.5204463019,-0.3951824925 H,0,2.2408658065,2.2361655139,-1.1274204262 H,0,1.0925510065,3.2494468044,0.7393896774 H,0,1.0951952806,-1.6107546731,0.7339466164 C,0,1.3186094445,1.5220423866,2.0028857993 H,0,1.7729330866,2.0668575727,2.825208263 C,0,1.3195995955,0.1141237335,2.0014011513 H,0,1.7749237121,-0.4318610533,2.8223655056 O,0,3.6832190694,1.9838924881,0.3265168222 O,0,3.683069234,-0.3445820017,0.3234813607 C,0,4.3324126574,0.8188299589,0.9033036035 H,0,4.1556683415,0.817468638,1.9868452825 H,0,5.3810930578,0.8191894123,0.5808346799 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5101 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5426 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1057 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1113 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.1416 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.3884 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5101 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.1427 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0892 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.3883 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0733 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3995 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4115 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0732 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.4114 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.086 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4079 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.086 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0979 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0971 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.8101 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 111.1015 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 107.6306 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.4209 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.2034 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.3453 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 95.2681 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 115.5146 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 119.9877 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 98.0868 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 97.5504 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 120.1269 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 95.206 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 115.5091 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 120.0228 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 98.1206 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 97.5235 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 120.1202 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.8095 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.4162 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.2094 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 111.0912 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 107.6494 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.3367 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 87.8595 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 107.8765 calculate D2E/DX2 analytically ! ! A27 A(2,9,20) 101.922 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 131.7418 calculate D2E/DX2 analytically ! ! A29 A(10,9,20) 111.5751 calculate D2E/DX2 analytically ! ! A30 A(11,9,20) 109.2092 calculate D2E/DX2 analytically ! ! A31 A(3,11,9) 107.8418 calculate D2E/DX2 analytically ! ! A32 A(3,11,12) 87.8125 calculate D2E/DX2 analytically ! ! A33 A(3,11,19) 101.9549 calculate D2E/DX2 analytically ! ! A34 A(9,11,12) 131.7595 calculate D2E/DX2 analytically ! ! A35 A(9,11,19) 109.218 calculate D2E/DX2 analytically ! ! A36 A(12,11,19) 111.5809 calculate D2E/DX2 analytically ! ! A37 A(3,15,16) 120.8861 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 118.0507 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 120.1433 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 118.0399 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 120.8914 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 120.1486 calculate D2E/DX2 analytically ! ! A43 A(11,19,21) 107.1273 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 107.1274 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4939 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.7129 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.0654 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.7171 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.0666 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.357 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -68.0422 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -169.6109 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 33.82 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 56.57 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -44.9988 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 158.4322 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 171.4222 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 69.8534 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -86.7156 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.1429 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 124.8228 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -119.8019 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -125.1263 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.1607 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 115.2147 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 119.4887 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -115.5456 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.1703 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -69.4568 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 64.0138 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,20) 178.9386 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,10) 47.2878 calculate D2E/DX2 analytically ! ! D23 D(14,2,9,11) -179.2416 calculate D2E/DX2 analytically ! ! D24 D(14,2,9,20) -64.3168 calculate D2E/DX2 analytically ! ! D25 D(17,2,9,10) 169.3084 calculate D2E/DX2 analytically ! ! D26 D(17,2,9,11) -57.221 calculate D2E/DX2 analytically ! ! D27 D(17,2,9,20) 57.7039 calculate D2E/DX2 analytically ! ! D28 D(1,2,17,15) -35.4487 calculate D2E/DX2 analytically ! ! D29 D(1,2,17,18) 155.5138 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,15) 65.1205 calculate D2E/DX2 analytically ! ! D31 D(9,2,17,18) -103.917 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,15) 169.0651 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,18) 0.0276 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 68.2009 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -56.3965 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) -171.2437 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) 169.7752 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 45.1778 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -69.6693 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -33.5994 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) -158.1968 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 86.9561 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -63.9646 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 69.4972 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,19) -178.9009 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,9) 179.3033 calculate D2E/DX2 analytically ! ! D47 D(13,3,11,12) -47.2349 calculate D2E/DX2 analytically ! ! D48 D(13,3,11,19) 64.367 calculate D2E/DX2 analytically ! ! D49 D(15,3,11,9) 57.2881 calculate D2E/DX2 analytically ! ! D50 D(15,3,11,12) -169.2501 calculate D2E/DX2 analytically ! ! D51 D(15,3,11,19) -57.6482 calculate D2E/DX2 analytically ! ! D52 D(4,3,15,16) -155.5588 calculate D2E/DX2 analytically ! ! D53 D(4,3,15,17) 35.4029 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,16) 103.9533 calculate D2E/DX2 analytically ! ! D55 D(11,3,15,17) -65.085 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,16) -0.0127 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,17) -169.0509 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) -0.0433 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) -103.5536 calculate D2E/DX2 analytically ! ! D60 D(2,9,11,19) 109.995 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,3) 103.56 calculate D2E/DX2 analytically ! ! D62 D(10,9,11,12) 0.0497 calculate D2E/DX2 analytically ! ! D63 D(10,9,11,19) -146.4016 calculate D2E/DX2 analytically ! ! D64 D(20,9,11,3) -110.0564 calculate D2E/DX2 analytically ! ! D65 D(20,9,11,12) 146.4333 calculate D2E/DX2 analytically ! ! D66 D(20,9,11,19) -0.018 calculate D2E/DX2 analytically ! ! D67 D(2,9,20,21) -108.3421 calculate D2E/DX2 analytically ! ! D68 D(10,9,20,21) 159.2256 calculate D2E/DX2 analytically ! ! D69 D(11,9,20,21) 5.5988 calculate D2E/DX2 analytically ! ! D70 D(3,11,19,21) 108.3508 calculate D2E/DX2 analytically ! ! D71 D(9,11,19,21) -5.57 calculate D2E/DX2 analytically ! ! D72 D(12,11,19,21) -159.254 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,2) -0.0179 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,18) 169.1041 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) -169.1406 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) -0.0186 calculate D2E/DX2 analytically ! ! D77 D(11,19,21,20) 8.8285 calculate D2E/DX2 analytically ! ! D78 D(11,19,21,22) -108.1492 calculate D2E/DX2 analytically ! ! D79 D(11,19,21,23) 124.7273 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -8.8392 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) 108.1357 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) -124.7372 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144610 0.048221 -0.037112 2 6 0 0.939394 -0.537567 0.835940 3 6 0 0.937904 2.175856 0.838852 4 6 0 -0.144211 1.590795 -0.036987 5 1 0 -0.074919 -0.337495 -1.070972 6 1 0 -1.120997 -0.317092 0.347883 7 1 0 -0.071417 1.976571 -1.070651 8 1 0 -1.121489 1.956652 0.345141 9 6 0 2.562061 0.120935 -0.396855 10 1 0 2.240756 -0.592657 -1.131305 11 6 0 2.562381 1.520446 -0.395182 12 1 0 2.240866 2.236166 -1.127420 13 1 0 1.092551 3.249447 0.739390 14 1 0 1.095195 -1.610755 0.733947 15 6 0 1.318609 1.522042 2.002886 16 1 0 1.772933 2.066858 2.825208 17 6 0 1.319600 0.114124 2.001401 18 1 0 1.774924 -0.431861 2.822366 19 8 0 3.683219 1.983892 0.326517 20 8 0 3.683069 -0.344582 0.323481 21 6 0 4.332413 0.818830 0.903304 22 1 0 4.155668 0.817469 1.986845 23 1 0 5.381093 0.819189 0.580835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510110 0.000000 3 C 2.542829 2.713425 0.000000 4 C 1.542574 2.542857 1.510087 0.000000 5 H 1.105667 2.169141 3.315143 2.189116 0.000000 6 H 1.111309 2.128854 3.270308 2.177675 1.762908 7 H 2.189085 3.313264 2.169019 1.105705 2.314069 8 H 2.177732 3.272499 2.129061 1.111281 2.892022 9 C 2.731441 2.141602 2.896128 3.100629 2.760119 10 H 2.701472 2.359371 3.639177 3.413658 2.330472 11 C 3.102170 2.895716 2.142739 2.731097 3.296057 12 H 3.415606 3.638984 2.359571 2.700766 3.462626 13 H 3.518717 3.791339 1.089222 2.209856 4.184083 14 H 2.209943 1.089224 3.791328 3.518577 2.499617 15 C 2.911142 2.397406 1.388303 2.511105 3.853362 16 H 3.993086 3.381568 2.157491 3.477677 4.937174 17 C 2.510734 1.388364 2.397489 2.911756 3.404132 18 H 3.477312 2.157584 3.381585 3.993759 4.311484 19 O 4.304802 3.761096 2.799303 3.864696 4.633079 20 O 3.864641 2.797787 3.762200 4.303916 4.008370 21 C 4.639175 3.654713 3.656278 4.638990 4.965826 22 H 4.814617 3.674932 3.676563 4.814861 5.346219 23 H 5.613345 4.651296 4.652854 5.613026 5.816739 6 7 8 9 10 6 H 0.000000 7 H 2.893915 0.000000 8 H 2.273745 1.762814 0.000000 9 C 3.783044 3.291290 4.181979 0.000000 10 H 3.683112 3.456986 4.470297 1.073251 0.000000 11 C 4.182818 2.757028 3.782757 1.399512 2.260647 12 H 4.471886 2.327502 3.681303 2.260772 2.828825 13 H 4.215836 2.500257 2.593978 3.638419 4.424888 14 H 2.595018 4.181682 4.217967 2.535578 2.414124 15 C 3.474641 3.403733 2.981792 3.044344 3.891717 16 H 4.493906 4.311322 3.813209 3.845911 4.790185 17 C 2.979360 3.852420 3.478077 2.700998 3.340945 18 H 3.810852 4.936101 4.497871 3.359844 3.984265 19 O 5.326864 4.006173 4.804821 2.291478 3.293106 20 O 4.804207 4.628987 5.327281 1.411471 2.063543 21 C 5.598079 4.962920 5.599217 2.304694 3.241443 22 H 5.640623 5.344161 5.642811 2.950724 3.921505 23 H 6.604739 5.813502 6.605524 3.064373 3.845315 11 12 13 14 15 11 C 0.000000 12 H 1.073219 0.000000 13 H 2.537144 2.414611 0.000000 14 H 3.637580 4.424482 4.860205 0.000000 15 C 2.701426 3.340561 2.152081 3.387409 0.000000 16 H 3.360463 3.983830 2.492404 4.284569 1.086024 17 C 3.043988 3.891185 3.387399 2.152209 1.407920 18 H 3.845024 4.789183 4.284443 2.492652 2.167374 19 O 1.411350 2.063482 2.912671 4.448073 2.935115 20 O 2.291451 3.293224 4.449810 2.910115 3.448964 21 C 2.304635 3.241489 4.053575 4.051066 3.284296 22 H 2.950728 3.921456 4.105283 4.102745 2.923283 23 H 3.064230 3.845385 4.931824 4.929198 4.361193 16 17 18 19 20 16 H 0.000000 17 C 2.167335 0.000000 18 H 2.498721 1.086003 0.000000 19 O 3.146353 3.447894 3.963170 0.000000 20 O 3.965135 2.934589 3.145323 2.328476 0.000000 21 C 3.435437 3.283211 3.433333 1.453102 1.453055 22 H 2.818023 2.922018 2.815469 2.083373 2.083385 23 H 4.428624 4.360144 4.426516 2.074605 2.074579 21 22 23 21 C 0.000000 22 H 1.097863 0.000000 23 H 1.097140 1.865083 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 2.081100 0.771893 -0.573552 2 6 0 0.989855 1.356642 0.291136 3 6 0 0.991411 -1.356783 0.290912 4 6 0 2.080750 -0.770680 -0.575220 5 1 0 2.019995 1.158807 -1.607508 6 1 0 3.054240 1.136782 -0.180029 7 1 0 2.016566 -1.155258 -1.609901 8 1 0 3.054830 -1.136957 -0.185405 9 6 0 -0.622484 0.699532 -0.955872 10 1 0 -0.295108 1.413984 -1.686796 11 6 0 -0.622772 -0.699980 -0.955825 12 1 0 -0.295156 -1.414841 -1.686194 13 1 0 0.837632 -2.430261 0.188922 14 1 0 0.834872 2.429944 0.189095 15 6 0 0.601019 -0.704329 1.452498 16 1 0 0.139892 -1.250108 2.270382 17 6 0 0.599994 0.703591 1.452639 18 1 0 0.137842 1.248612 2.270422 19 8 0 -1.749556 -1.164289 -0.244008 20 8 0 -1.749458 1.164187 -0.244341 21 6 0 -2.403562 0.000088 0.328713 22 1 0 -2.235832 0.000196 1.413687 23 1 0 -3.449525 0.000078 -0.002464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531748 1.0813922 0.9942871 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1383073497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615361928988E-02 A.U. after 2 cycles NFock= 1 Conv=0.19D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=4.08D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.19D-03 Max=5.55D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=9.96D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.75D-04 Max=3.01D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.11D-05 Max=4.64D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.26D-06 Max=5.96D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.89D-07 Max=6.59D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.24D-07 Max=1.21D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=2.11D-08 Max=3.17D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=6.16D-09 Max=1.23D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=3.11D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 82.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16557 -1.08677 -1.05744 -0.96428 -0.95366 Alpha occ. eigenvalues -- -0.94493 -0.86780 -0.80107 -0.78772 -0.76551 Alpha occ. eigenvalues -- -0.65827 -0.63427 -0.62155 -0.60249 -0.58369 Alpha occ. eigenvalues -- -0.56781 -0.55258 -0.52882 -0.50294 -0.49927 Alpha occ. eigenvalues -- -0.49384 -0.48627 -0.46378 -0.46172 -0.44395 Alpha occ. eigenvalues -- -0.42940 -0.42393 -0.38884 -0.30845 -0.29893 Alpha virt. eigenvalues -- 0.01631 0.01788 0.06114 0.08346 0.08932 Alpha virt. eigenvalues -- 0.11347 0.14396 0.14881 0.16241 0.16808 Alpha virt. eigenvalues -- 0.17374 0.18488 0.18558 0.18862 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21913 0.22708 0.23003 0.23602 0.23952 Alpha virt. eigenvalues -- 0.24106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.264609 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096492 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096842 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.264490 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.870726 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857795 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.870741 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857846 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993881 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.825328 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.993883 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825314 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867944 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867935 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.174344 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.856707 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.174697 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856679 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425743 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425893 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786571 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.873687 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871854 Mulliken charges: 1 1 C -0.264609 2 C -0.096492 3 C -0.096842 4 C -0.264490 5 H 0.129274 6 H 0.142205 7 H 0.129259 8 H 0.142154 9 C 0.006119 10 H 0.174672 11 C 0.006117 12 H 0.174686 13 H 0.132056 14 H 0.132065 15 C -0.174344 16 H 0.143293 17 C -0.174697 18 H 0.143321 19 O -0.425743 20 O -0.425893 21 C 0.213429 22 H 0.126313 23 H 0.128146 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006869 2 C 0.035573 3 C 0.035214 4 C 0.006923 9 C 0.180791 11 C 0.180804 15 C -0.031052 17 C -0.031376 19 O -0.425743 20 O -0.425893 21 C 0.467889 APT charges: 1 1 C -0.275340 2 C -0.033409 3 C -0.033951 4 C -0.275259 5 H 0.120317 6 H 0.137785 7 H 0.120240 8 H 0.137800 9 C 0.147086 10 H 0.160103 11 C 0.148007 12 H 0.159930 13 H 0.123946 14 H 0.124034 15 C -0.220212 16 H 0.156475 17 C -0.221016 18 H 0.156528 19 O -0.592716 20 O -0.592386 21 C 0.387553 22 H 0.060166 23 H 0.104374 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017238 2 C 0.090625 3 C 0.089994 4 C -0.017218 9 C 0.307189 11 C 0.307938 15 C -0.063737 17 C -0.064488 19 O -0.592716 20 O -0.592386 21 C 0.552093 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1545 Y= -0.0002 Z= -0.8185 Tot= 1.4152 N-N= 3.821383073497D+02 E-N=-6.880690053440D+02 KE=-3.752882293800D+01 Exact polarizability: 83.329 -0.005 86.569 2.898 0.012 76.887 Approx polarizability: 57.129 -0.008 83.084 0.863 0.015 68.598 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 --- -935.8533 -1.4747 -0.2848 -0.0129 0.6569 1.1094 Low frequencies --- 4.3684 77.1024 127.1939 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3975347 6.6559353 9.7065504 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 -- -935.8533 77.1023 127.1938 Red. masses -- 6.6542 3.9377 4.6119 Frc consts -- 3.4337 0.0138 0.0440 IR Inten -- 0.6272 0.0851 0.2478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 -0.08 -0.08 0.13 0.06 0.12 2 6 0.23 0.07 0.24 0.16 0.06 -0.01 0.20 0.10 0.16 3 6 0.23 -0.07 0.24 -0.16 0.06 0.01 -0.20 0.10 -0.16 4 6 -0.01 0.00 0.00 -0.03 -0.08 0.08 -0.12 0.06 -0.12 5 1 -0.07 0.01 0.01 -0.09 -0.18 -0.11 0.22 0.23 0.17 6 1 0.03 -0.02 -0.06 0.09 -0.07 -0.24 0.17 -0.16 0.20 7 1 -0.07 -0.01 0.01 0.09 -0.18 0.11 -0.22 0.23 -0.17 8 1 0.03 0.02 -0.06 -0.09 -0.08 0.25 -0.17 -0.16 -0.20 9 6 -0.24 -0.13 -0.22 -0.05 0.07 0.05 -0.04 -0.12 -0.08 10 1 0.28 0.13 0.30 -0.08 0.18 0.15 0.16 -0.12 0.03 11 6 -0.24 0.13 -0.22 0.05 0.07 -0.05 0.04 -0.12 0.08 12 1 0.28 -0.13 0.30 0.08 0.18 -0.15 -0.16 -0.12 -0.03 13 1 0.03 -0.02 0.00 -0.26 0.07 0.04 -0.18 0.09 -0.14 14 1 0.03 0.02 0.00 0.26 0.07 -0.04 0.18 0.09 0.14 15 6 0.03 -0.11 -0.06 -0.09 0.12 0.01 -0.05 0.04 -0.05 16 1 -0.20 0.05 -0.08 -0.16 0.19 0.01 -0.05 0.01 -0.08 17 6 0.03 0.11 -0.06 0.09 0.12 -0.01 0.05 0.04 0.05 18 1 -0.20 -0.05 -0.08 0.16 0.19 -0.01 0.05 0.01 0.08 19 8 0.00 -0.01 0.01 0.03 -0.06 -0.16 -0.01 -0.06 0.11 20 8 0.00 0.01 0.01 -0.03 -0.06 0.16 0.01 -0.06 -0.11 21 6 -0.02 0.00 0.01 0.00 -0.17 0.00 0.00 -0.02 0.00 22 1 0.00 0.00 0.01 0.00 -0.30 0.00 0.00 0.11 0.00 23 1 -0.02 0.00 0.01 0.00 -0.15 0.00 0.00 -0.04 0.00 4 5 6 A A A Frequencies -- 158.8545 182.4468 204.1480 Red. masses -- 2.9561 2.2857 3.5107 Frc consts -- 0.0440 0.0448 0.0862 IR Inten -- 3.1889 0.0951 7.8241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.05 0.09 -0.01 0.10 -0.08 0.00 -0.02 2 6 0.05 0.00 0.03 -0.05 0.01 -0.08 -0.01 0.00 0.07 3 6 0.05 0.00 0.03 0.05 0.01 0.08 -0.01 0.00 0.07 4 6 -0.01 0.00 -0.05 -0.09 -0.01 -0.10 -0.08 0.00 -0.02 5 1 -0.09 0.00 -0.05 0.39 0.13 0.14 -0.17 0.00 -0.02 6 1 0.02 0.00 -0.13 0.03 -0.17 0.40 -0.05 0.00 -0.10 7 1 -0.09 0.00 -0.05 -0.39 0.13 -0.14 -0.17 0.00 -0.02 8 1 0.02 0.00 -0.13 -0.03 -0.17 -0.40 -0.05 0.00 -0.10 9 6 0.01 0.00 0.09 0.04 -0.02 0.03 0.02 0.00 0.00 10 1 0.04 0.00 0.10 -0.02 -0.04 -0.01 0.08 0.00 0.02 11 6 0.01 0.00 0.09 -0.04 -0.02 -0.03 0.02 0.00 0.00 12 1 0.04 0.00 0.10 0.02 -0.04 0.01 0.08 0.00 0.02 13 1 0.05 0.00 0.05 0.07 0.00 0.15 -0.04 0.01 0.09 14 1 0.05 0.00 0.05 -0.07 0.00 -0.15 -0.04 -0.01 0.09 15 6 0.14 0.00 0.06 0.05 0.07 0.04 0.13 0.00 0.12 16 1 0.20 0.00 0.10 0.12 0.09 0.09 0.25 0.00 0.19 17 6 0.14 0.00 0.06 -0.05 0.07 -0.04 0.13 0.00 0.12 18 1 0.20 0.00 0.10 -0.12 0.09 -0.09 0.25 0.00 0.19 19 8 -0.05 -0.01 0.00 -0.07 -0.02 -0.10 -0.10 0.01 -0.19 20 8 -0.05 0.01 0.00 0.07 -0.02 0.10 -0.10 -0.01 -0.19 21 6 -0.22 0.00 -0.21 0.00 -0.03 0.00 0.11 0.00 0.08 22 1 -0.55 0.00 -0.16 0.00 -0.13 0.00 0.52 0.00 0.02 23 1 -0.12 0.00 -0.54 0.00 0.06 0.00 -0.01 0.00 0.47 7 8 9 A A A Frequencies -- 224.7611 256.3988 359.3576 Red. masses -- 4.4997 4.4612 2.9001 Frc consts -- 0.1339 0.1728 0.2207 IR Inten -- 0.0087 6.4716 2.7875 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.11 -0.08 0.22 0.00 0.08 -0.01 0.00 -0.10 2 6 0.01 0.04 0.04 0.08 -0.01 -0.08 0.11 0.02 0.06 3 6 -0.01 0.04 -0.04 0.08 0.01 -0.08 0.11 -0.02 0.06 4 6 0.06 0.11 0.08 0.22 0.00 0.08 -0.01 0.00 -0.10 5 1 -0.28 0.01 -0.10 0.39 0.00 0.08 -0.21 -0.01 -0.09 6 1 -0.03 0.24 -0.29 0.15 0.00 0.26 0.06 0.01 -0.30 7 1 0.28 0.00 0.10 0.39 0.00 0.08 -0.21 0.01 -0.09 8 1 0.03 0.24 0.29 0.15 0.00 0.26 0.06 -0.01 -0.30 9 6 0.07 -0.17 -0.01 -0.08 0.00 0.09 0.10 0.01 0.15 10 1 0.13 -0.24 -0.05 -0.06 -0.01 0.09 0.12 -0.01 0.14 11 6 -0.07 -0.17 0.01 -0.08 0.00 0.09 0.10 -0.01 0.15 12 1 -0.13 -0.24 0.05 -0.06 0.01 0.09 0.12 0.01 0.14 13 1 0.06 0.04 -0.06 0.08 0.01 -0.12 0.27 -0.05 0.14 14 1 -0.06 0.04 0.06 0.08 -0.01 -0.12 0.27 0.05 0.14 15 6 -0.02 0.00 -0.02 0.04 0.00 -0.09 -0.15 0.00 -0.05 16 1 -0.05 -0.01 -0.05 -0.01 0.00 -0.12 -0.32 0.00 -0.15 17 6 0.02 0.00 0.02 0.04 0.00 -0.09 -0.15 0.00 -0.05 18 1 0.05 -0.01 0.05 -0.01 0.00 -0.12 -0.32 0.00 -0.15 19 8 -0.24 -0.02 -0.12 -0.19 0.01 -0.06 -0.03 0.01 -0.04 20 8 0.24 -0.02 0.12 -0.20 -0.01 -0.06 -0.03 -0.01 -0.04 21 6 0.00 0.06 0.00 -0.09 0.00 0.09 0.01 0.00 0.02 22 1 0.00 -0.07 0.00 0.11 0.00 0.06 0.08 0.00 0.01 23 1 0.00 0.29 0.00 -0.16 0.00 0.29 -0.02 0.00 0.10 10 11 12 A A A Frequencies -- 456.2325 527.2202 535.0845 Red. masses -- 2.4998 5.0273 4.4421 Frc consts -- 0.3066 0.8233 0.7493 IR Inten -- 0.5469 1.1815 1.7012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.16 0.18 -0.12 -0.06 -0.09 0.03 2 6 0.07 0.02 0.05 0.11 -0.04 -0.11 0.00 0.05 0.08 3 6 -0.07 0.02 -0.05 -0.11 -0.03 0.11 0.00 0.05 -0.08 4 6 0.00 -0.03 0.01 -0.16 0.18 0.12 0.06 -0.09 -0.03 5 1 -0.12 -0.05 -0.01 0.19 0.13 -0.14 -0.20 -0.11 0.03 6 1 0.05 -0.02 -0.14 0.19 0.14 -0.17 -0.02 -0.06 -0.09 7 1 0.12 -0.05 0.01 -0.19 0.13 0.14 0.20 -0.11 -0.03 8 1 -0.05 -0.02 0.14 -0.19 0.14 0.17 0.02 -0.05 0.09 9 6 -0.09 0.01 -0.08 0.12 0.01 0.13 0.21 -0.01 0.23 10 1 -0.02 0.03 -0.01 0.13 0.05 0.15 0.28 0.05 0.29 11 6 0.09 0.01 0.08 -0.12 0.01 -0.13 -0.21 -0.01 -0.23 12 1 0.02 0.03 0.01 -0.13 0.05 -0.15 -0.28 0.05 -0.29 13 1 -0.08 0.01 -0.02 -0.06 -0.01 -0.08 -0.17 0.07 -0.05 14 1 0.08 0.01 0.02 0.06 -0.01 0.08 0.17 0.07 0.05 15 6 0.19 -0.02 0.08 -0.02 -0.14 0.17 0.12 0.10 -0.06 16 1 0.56 -0.08 0.25 0.12 -0.04 0.30 0.28 0.02 -0.01 17 6 -0.19 -0.02 -0.08 0.02 -0.14 -0.17 -0.12 0.10 0.06 18 1 -0.56 -0.08 -0.25 -0.12 -0.04 -0.30 -0.28 0.02 0.01 19 8 -0.02 0.02 -0.03 0.02 -0.03 0.05 0.01 -0.05 0.08 20 8 0.02 0.02 0.03 -0.02 -0.03 -0.05 -0.01 -0.05 -0.08 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 13 14 15 A A A Frequencies -- 569.8949 695.6581 769.0892 Red. masses -- 5.8598 6.8191 1.2592 Frc consts -- 1.1213 1.9443 0.4388 IR Inten -- 3.3577 0.4092 16.3485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.04 0.12 -0.01 0.00 0.01 0.05 0.00 0.08 2 6 -0.04 0.34 -0.02 0.00 0.02 0.01 0.00 0.04 0.00 3 6 -0.04 -0.34 -0.02 0.00 -0.02 0.01 0.00 -0.04 0.00 4 6 -0.15 -0.04 0.12 -0.01 0.00 0.01 0.05 0.00 0.08 5 1 0.07 -0.04 0.08 -0.02 -0.01 0.00 -0.36 -0.26 -0.02 6 1 -0.13 -0.12 0.23 0.00 0.00 -0.02 0.10 0.25 -0.35 7 1 0.07 0.04 0.08 -0.02 0.01 0.00 -0.36 0.26 -0.02 8 1 -0.13 0.12 0.23 0.00 0.00 -0.02 0.09 -0.25 -0.35 9 6 0.06 0.00 0.09 0.14 -0.03 -0.13 -0.01 0.02 -0.02 10 1 0.12 -0.02 0.10 -0.16 0.32 0.08 -0.20 -0.07 -0.20 11 6 0.06 0.00 0.09 0.14 0.03 -0.13 -0.01 -0.02 -0.02 12 1 0.12 0.02 0.10 -0.16 -0.32 0.08 -0.20 0.07 -0.20 13 1 -0.03 -0.33 0.03 0.04 -0.03 0.05 0.05 -0.04 0.02 14 1 -0.03 0.33 0.03 0.04 0.03 0.05 0.05 0.04 0.02 15 6 0.10 -0.03 -0.20 0.00 0.00 0.00 0.00 0.01 -0.01 16 1 0.10 0.19 -0.05 0.03 0.01 0.02 0.08 0.02 0.04 17 6 0.10 0.03 -0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 18 1 0.10 -0.19 -0.05 0.03 -0.01 0.02 0.08 -0.02 0.04 19 8 0.01 0.00 -0.01 0.00 0.37 0.00 -0.01 -0.01 0.00 20 8 0.01 0.00 -0.01 0.00 -0.37 0.00 -0.01 0.01 0.00 21 6 0.01 0.00 -0.01 -0.22 0.00 0.18 0.00 0.00 0.00 22 1 0.02 0.00 -0.01 -0.43 0.00 0.22 0.00 0.00 0.00 23 1 0.01 0.00 0.00 -0.22 0.00 0.12 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 778.1707 788.6597 824.0586 Red. masses -- 5.5376 1.1472 2.2527 Frc consts -- 1.9757 0.4204 0.9013 IR Inten -- 1.1612 50.0948 16.0574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 0.00 -0.01 -0.02 -0.09 -0.04 0.01 2 6 -0.04 0.07 -0.02 0.02 0.02 0.01 -0.03 0.11 -0.03 3 6 0.04 0.07 0.02 0.02 -0.02 0.01 0.03 0.11 0.03 4 6 0.05 -0.03 0.00 0.00 0.01 -0.02 0.09 -0.04 -0.01 5 1 0.05 -0.04 0.00 0.11 0.07 0.01 0.10 -0.05 0.00 6 1 -0.09 -0.03 0.11 -0.01 -0.08 0.10 -0.15 -0.05 0.22 7 1 -0.05 -0.04 0.00 0.11 -0.07 0.01 -0.11 -0.05 0.00 8 1 0.09 -0.03 -0.12 -0.01 0.08 0.10 0.15 -0.05 -0.22 9 6 0.11 0.25 -0.17 -0.02 0.02 -0.03 -0.08 -0.07 0.04 10 1 0.16 0.26 -0.14 -0.11 -0.01 -0.10 0.26 0.10 0.36 11 6 -0.11 0.25 0.17 -0.02 -0.02 -0.03 0.08 -0.07 -0.04 12 1 -0.16 0.26 0.13 -0.11 0.01 -0.10 -0.27 0.10 -0.36 13 1 -0.27 0.13 -0.24 0.40 -0.09 0.25 -0.21 0.16 -0.19 14 1 0.27 0.13 0.23 0.40 0.09 0.25 0.22 0.16 0.19 15 6 0.00 -0.04 0.06 -0.06 0.01 -0.01 -0.02 -0.06 0.12 16 1 -0.10 -0.04 -0.01 0.40 -0.06 0.20 -0.19 -0.02 0.03 17 6 0.00 -0.04 -0.06 -0.06 -0.01 -0.01 0.02 -0.06 -0.12 18 1 0.10 -0.04 0.01 0.40 0.06 0.20 0.19 -0.02 -0.03 19 8 -0.16 -0.14 0.09 -0.01 -0.01 0.01 0.01 0.03 -0.01 20 8 0.16 -0.14 -0.09 0.00 0.01 0.01 -0.01 0.03 0.01 21 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 23 1 0.00 0.17 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 860.7774 862.1338 931.7313 Red. masses -- 1.3655 1.1629 1.6624 Frc consts -- 0.5961 0.5093 0.8503 IR Inten -- 18.4346 14.0689 1.7915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.02 0.02 -0.01 0.01 0.02 0.03 -0.06 2 6 0.01 0.07 0.01 -0.03 -0.03 -0.02 -0.01 -0.08 -0.01 3 6 -0.01 0.07 -0.01 -0.03 0.02 -0.02 0.01 -0.08 0.01 4 6 0.02 -0.02 -0.01 0.02 0.01 0.02 -0.02 0.03 0.06 5 1 -0.02 -0.03 0.01 -0.08 -0.11 -0.03 0.16 0.07 -0.05 6 1 -0.01 -0.05 0.02 -0.01 0.14 -0.08 -0.04 0.06 0.08 7 1 0.01 -0.01 -0.02 -0.08 0.12 -0.03 -0.16 0.07 0.05 8 1 0.01 -0.06 -0.04 -0.01 -0.14 -0.08 0.04 0.06 -0.08 9 6 0.06 -0.01 0.03 -0.01 -0.02 0.01 -0.01 -0.02 -0.01 10 1 -0.38 -0.25 -0.41 0.37 0.17 0.38 -0.04 -0.01 -0.02 11 6 -0.06 -0.01 -0.02 0.00 0.02 0.02 0.01 -0.02 0.01 12 1 0.42 -0.27 0.45 0.33 -0.15 0.34 0.04 -0.01 0.01 13 1 -0.19 0.11 -0.15 -0.09 0.03 -0.10 -0.49 0.03 -0.27 14 1 0.18 0.10 0.13 -0.10 -0.04 -0.11 0.48 0.03 0.26 15 6 -0.01 -0.04 0.04 -0.04 -0.01 -0.04 0.11 0.04 -0.03 16 1 0.01 -0.06 0.03 0.35 -0.05 0.15 -0.26 0.07 -0.21 17 6 0.01 -0.04 -0.04 -0.05 0.01 -0.03 -0.11 0.04 0.03 18 1 0.04 -0.05 -0.01 0.35 0.05 0.15 0.26 0.07 0.21 19 8 0.03 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 -0.01 20 8 -0.03 0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.01 21 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.06 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 945.5369 958.4712 969.8779 Red. masses -- 1.4367 1.4857 2.0519 Frc consts -- 0.7568 0.8042 1.1372 IR Inten -- 0.0784 0.0000 56.4697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.05 -0.05 0.01 -0.05 0.00 0.00 -0.01 2 6 -0.03 -0.06 -0.05 0.00 -0.04 -0.01 0.00 0.00 0.00 3 6 -0.03 0.05 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 4 6 -0.04 0.06 0.05 0.05 0.01 0.05 0.00 0.00 0.01 5 1 -0.05 -0.16 0.00 0.18 0.05 -0.03 0.04 -0.01 -0.02 6 1 -0.08 0.08 0.03 -0.14 0.04 0.20 -0.02 0.01 0.02 7 1 -0.05 0.16 0.00 -0.18 0.05 0.03 -0.04 -0.01 0.02 8 1 -0.08 -0.08 0.03 0.14 0.04 -0.20 0.02 0.01 -0.02 9 6 -0.01 0.01 -0.02 -0.01 -0.01 0.00 0.04 0.00 -0.02 10 1 0.12 0.17 0.20 -0.02 0.01 0.01 0.38 -0.30 -0.14 11 6 -0.01 -0.01 -0.02 0.01 -0.01 0.00 -0.04 0.00 0.02 12 1 0.12 -0.17 0.20 0.02 0.01 -0.01 -0.38 -0.30 0.14 13 1 0.46 -0.05 0.22 -0.21 0.02 -0.16 -0.03 0.01 -0.03 14 1 0.46 0.05 0.22 0.22 0.02 0.16 0.03 0.01 0.03 15 6 0.07 0.01 -0.01 -0.10 0.02 -0.06 0.00 0.00 -0.01 16 1 -0.25 0.01 -0.18 0.50 -0.01 0.25 0.02 0.00 0.00 17 6 0.06 -0.01 -0.01 0.10 0.02 0.06 0.00 0.00 0.01 18 1 -0.24 -0.01 -0.17 -0.50 -0.01 -0.25 -0.02 0.00 0.00 19 8 -0.01 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.12 0.00 20 8 0.00 0.01 0.01 0.00 -0.01 0.00 0.01 0.12 0.00 21 6 0.02 0.00 -0.01 0.00 0.02 0.00 0.00 -0.22 0.00 22 1 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.04 0.00 23 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.63 0.00 25 26 27 A A A Frequencies -- 992.4487 997.3869 1006.3267 Red. masses -- 1.4942 2.3936 1.6744 Frc consts -- 0.8671 1.4029 0.9991 IR Inten -- 0.7573 4.0298 0.6977 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.11 0.15 -0.08 0.01 0.01 0.14 2 6 -0.01 0.01 0.00 -0.10 0.07 0.02 -0.03 -0.06 -0.05 3 6 -0.01 -0.01 0.00 -0.10 -0.07 0.02 0.03 -0.06 0.05 4 6 0.01 -0.02 -0.01 0.11 -0.15 -0.08 -0.01 0.01 -0.14 5 1 0.01 0.02 -0.01 0.08 0.12 -0.06 -0.42 0.12 0.16 6 1 0.01 0.02 -0.01 0.03 0.22 -0.06 0.08 0.12 -0.20 7 1 0.01 -0.02 -0.01 0.07 -0.12 -0.06 0.42 0.12 -0.16 8 1 0.01 -0.02 -0.01 0.04 -0.22 -0.06 -0.08 0.12 0.20 9 6 0.02 0.00 -0.01 -0.01 0.02 -0.04 -0.02 -0.01 0.00 10 1 -0.02 0.07 0.04 0.08 0.20 0.18 0.01 0.01 0.03 11 6 0.02 0.00 -0.01 -0.01 -0.02 -0.04 0.02 -0.01 0.00 12 1 -0.02 -0.07 0.04 0.08 -0.20 0.18 -0.01 0.01 -0.03 13 1 -0.01 -0.02 0.05 -0.02 -0.13 0.44 -0.33 0.02 -0.12 14 1 -0.01 0.02 0.05 -0.03 0.12 0.44 0.33 0.02 0.13 15 6 0.00 0.00 0.01 0.01 0.02 0.04 -0.05 0.02 0.03 16 1 -0.02 0.01 0.01 -0.17 0.13 0.03 0.01 0.18 0.17 17 6 0.00 0.00 0.01 0.01 -0.02 0.04 0.05 0.01 -0.03 18 1 -0.02 -0.01 0.01 -0.17 -0.13 0.03 -0.02 0.18 -0.17 19 8 0.02 0.00 0.05 -0.03 -0.02 0.01 -0.01 0.01 0.00 20 8 0.02 0.00 0.05 -0.03 0.02 0.01 0.01 0.01 0.00 21 6 -0.12 0.00 -0.14 0.05 0.00 0.01 0.00 -0.01 0.00 22 1 0.63 0.00 -0.19 -0.13 0.00 0.03 0.00 0.05 0.00 23 1 -0.31 0.00 0.64 0.08 0.00 -0.14 0.00 -0.04 0.00 28 29 30 A A A Frequencies -- 1036.8518 1043.6878 1049.3959 Red. masses -- 1.1232 1.7908 2.1131 Frc consts -- 0.7115 1.1493 1.3711 IR Inten -- 4.9138 35.4461 12.8291 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.01 -0.01 0.13 -0.01 -0.01 2 6 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.13 0.08 -0.03 3 6 0.01 0.00 0.00 -0.03 0.00 0.00 0.13 0.08 0.03 4 6 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.13 -0.02 0.01 5 1 -0.01 -0.01 0.00 0.02 -0.04 -0.03 0.01 -0.27 -0.10 6 1 0.01 0.00 -0.02 -0.04 0.11 0.01 0.22 -0.11 -0.25 7 1 0.01 -0.01 0.00 0.02 0.04 -0.03 -0.01 -0.27 0.10 8 1 -0.01 0.00 0.02 -0.04 -0.11 0.01 -0.22 -0.11 0.25 9 6 0.02 0.00 -0.03 0.00 -0.03 -0.01 0.00 -0.02 -0.04 10 1 0.17 -0.09 -0.04 0.41 -0.42 -0.21 0.11 0.04 0.08 11 6 -0.02 0.00 0.03 0.00 0.03 -0.01 0.00 -0.02 0.04 12 1 -0.17 -0.09 0.04 0.40 0.42 -0.21 -0.11 0.04 -0.08 13 1 -0.03 0.01 -0.03 0.09 -0.03 0.11 -0.14 0.12 -0.19 14 1 0.03 0.01 0.03 0.09 0.03 0.11 0.14 0.12 0.19 15 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.06 16 1 0.01 0.00 0.00 -0.04 0.02 -0.01 0.19 -0.29 -0.13 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 0.06 18 1 -0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.19 -0.29 0.13 19 8 0.04 0.02 0.01 0.05 -0.05 -0.03 0.02 -0.01 -0.03 20 8 -0.04 0.02 -0.01 0.05 0.05 -0.03 -0.02 -0.01 0.03 21 6 0.00 -0.02 0.00 -0.18 0.00 0.14 0.00 0.05 0.00 22 1 0.00 -0.77 0.00 -0.13 0.00 0.11 0.00 0.10 0.00 23 1 0.00 0.56 0.00 -0.15 0.00 0.16 0.00 -0.14 0.00 31 32 33 A A A Frequencies -- 1064.7744 1091.6854 1111.7363 Red. masses -- 3.9813 2.7059 1.7746 Frc consts -- 2.6594 1.9000 1.2923 IR Inten -- 0.2606 21.3343 15.6176 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.02 0.02 0.00 -0.04 -0.02 0.06 0.06 2 6 -0.04 0.02 -0.01 -0.03 0.01 0.01 0.01 -0.08 -0.01 3 6 0.04 0.02 0.01 -0.03 -0.01 0.01 0.01 0.08 -0.01 4 6 -0.05 0.00 0.02 0.02 0.00 -0.04 -0.02 -0.06 0.06 5 1 0.03 -0.08 -0.04 0.15 -0.21 -0.12 -0.26 0.33 0.17 6 1 0.08 -0.07 -0.06 -0.18 0.34 0.13 0.12 -0.20 -0.07 7 1 -0.03 -0.08 0.04 0.15 0.21 -0.12 -0.26 -0.34 0.17 8 1 -0.08 -0.07 0.07 -0.18 -0.34 0.14 0.12 0.19 -0.07 9 6 -0.18 0.02 0.18 -0.13 -0.03 0.11 -0.06 -0.01 0.04 10 1 -0.38 -0.09 -0.09 0.04 -0.33 -0.11 0.09 -0.13 -0.01 11 6 0.18 0.02 -0.18 -0.13 0.03 0.11 -0.06 0.01 0.04 12 1 0.38 -0.09 0.09 0.04 0.33 -0.11 0.09 0.13 -0.01 13 1 -0.06 0.03 -0.02 0.13 -0.03 -0.02 -0.14 0.06 0.37 14 1 0.06 0.03 0.02 0.13 0.03 -0.02 -0.15 -0.06 0.37 15 6 -0.01 0.00 -0.03 0.00 -0.03 0.02 0.02 0.07 -0.08 16 1 0.08 -0.14 -0.08 -0.04 0.01 0.03 0.07 0.02 -0.08 17 6 0.01 0.00 0.03 0.00 0.03 0.02 0.02 -0.07 -0.08 18 1 -0.08 -0.14 0.08 -0.04 -0.01 0.03 0.07 -0.02 -0.08 19 8 -0.12 0.05 0.11 0.06 0.14 -0.02 0.03 0.05 -0.01 20 8 0.13 0.05 -0.11 0.06 -0.14 -0.02 0.03 -0.05 -0.01 21 6 0.00 -0.21 0.00 0.10 0.00 -0.10 0.02 0.00 -0.02 22 1 0.00 -0.04 0.00 0.22 0.00 -0.10 0.07 0.00 -0.03 23 1 0.00 0.56 0.00 0.09 0.00 -0.10 0.02 0.00 -0.03 34 35 36 A A A Frequencies -- 1140.7110 1141.6780 1167.4226 Red. masses -- 1.3703 1.1135 2.5715 Frc consts -- 1.0506 0.8552 2.0649 IR Inten -- 4.6168 1.6810 184.5478 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.00 0.03 0.00 0.06 0.01 0.02 0.00 2 6 -0.07 0.05 -0.02 0.02 0.00 0.01 -0.01 0.01 -0.01 3 6 -0.07 -0.05 -0.02 -0.02 0.00 -0.01 -0.01 -0.01 -0.01 4 6 0.05 0.04 0.00 -0.03 0.00 -0.06 0.01 -0.02 0.00 5 1 -0.13 0.25 0.11 0.09 -0.42 -0.11 -0.05 0.06 0.02 6 1 0.22 -0.32 -0.21 -0.18 0.50 0.11 0.00 0.00 0.03 7 1 -0.13 -0.27 0.11 -0.09 -0.41 0.11 -0.05 -0.06 0.02 8 1 0.23 0.34 -0.21 0.18 0.50 -0.11 0.00 0.00 0.03 9 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 0.07 10 1 0.15 -0.06 0.03 -0.01 -0.01 -0.02 -0.47 0.38 0.22 11 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 0.07 12 1 0.15 0.06 0.03 0.01 -0.01 0.02 -0.47 -0.38 0.22 13 1 0.25 -0.06 -0.26 -0.05 -0.01 0.08 0.06 -0.01 -0.07 14 1 0.25 0.06 -0.26 0.04 -0.01 -0.07 0.06 0.01 -0.07 15 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 -0.02 0.01 16 1 -0.08 0.11 0.09 0.00 -0.02 -0.01 -0.01 -0.06 -0.03 17 6 0.00 0.04 0.04 0.00 -0.01 0.00 0.00 0.02 0.01 18 1 -0.08 -0.11 0.09 0.00 -0.01 0.01 -0.01 0.06 -0.03 19 8 0.01 0.02 0.00 0.00 0.00 0.00 0.14 -0.04 -0.11 20 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.14 0.04 -0.11 21 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.13 0.00 0.10 22 1 0.03 0.00 -0.01 0.00 0.01 0.00 0.07 0.00 0.04 23 1 0.01 0.00 -0.01 0.00 0.01 0.00 -0.03 0.00 -0.07 37 38 39 A A A Frequencies -- 1173.5469 1190.3469 1192.2931 Red. masses -- 1.2154 1.0330 1.3284 Frc consts -- 0.9862 0.8624 1.1126 IR Inten -- 4.0222 0.0071 3.4735 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.01 0.00 3 6 0.00 0.03 0.03 0.01 -0.01 -0.02 0.00 0.01 0.00 4 6 0.01 0.06 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.00 0.03 -0.18 -0.06 -0.01 0.00 0.00 6 1 -0.05 0.06 0.05 0.03 -0.06 0.01 -0.01 0.01 0.01 7 1 0.00 0.01 0.00 -0.03 -0.17 0.06 0.01 0.00 0.00 8 1 -0.05 -0.05 0.05 -0.03 -0.06 -0.01 0.01 0.01 -0.01 9 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.05 -0.06 -0.04 10 1 -0.07 0.03 0.00 -0.06 0.03 0.01 -0.37 0.39 0.20 11 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.06 0.04 12 1 -0.07 -0.03 0.00 0.06 0.03 -0.01 0.37 0.39 -0.20 13 1 -0.04 0.04 0.02 0.30 0.00 -0.49 -0.03 0.01 0.05 14 1 -0.04 -0.04 0.02 -0.31 0.00 0.49 0.03 0.01 -0.05 15 6 0.00 0.04 -0.05 0.01 0.01 0.00 0.00 0.00 0.00 16 1 -0.07 0.61 0.30 -0.05 0.31 0.16 0.01 -0.06 -0.03 17 6 0.00 -0.04 -0.05 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.07 -0.61 0.30 0.05 0.31 -0.16 -0.01 -0.06 0.03 19 8 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.03 0.05 0.03 20 8 0.01 0.01 -0.01 0.00 0.01 0.00 0.03 0.05 -0.03 21 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 22 1 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 -0.42 0.00 23 1 -0.01 0.00 0.01 0.00 -0.02 0.00 0.00 -0.35 0.00 40 41 42 A A A Frequencies -- 1201.4248 1269.9865 1276.9363 Red. masses -- 1.1078 1.1119 1.5415 Frc consts -- 0.9421 1.0566 1.4809 IR Inten -- 1.9000 15.8617 4.4298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 -0.04 -0.04 0.04 -0.01 0.15 0.00 2 6 0.00 -0.02 0.01 0.00 0.01 0.00 0.02 -0.03 -0.02 3 6 0.00 0.02 0.01 0.00 0.01 0.00 0.02 0.03 -0.02 4 6 0.00 -0.04 0.00 0.04 -0.04 -0.04 -0.01 -0.15 0.00 5 1 -0.23 0.37 0.14 0.46 0.18 0.07 -0.24 -0.34 -0.14 6 1 -0.19 0.35 0.17 0.07 0.21 -0.44 0.02 -0.30 0.27 7 1 -0.24 -0.37 0.14 -0.46 0.18 -0.07 -0.24 0.34 -0.14 8 1 -0.19 -0.34 0.17 -0.07 0.21 0.44 0.02 0.30 0.28 9 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 0.00 -0.03 -0.02 0.01 0.00 0.04 -0.01 0.00 11 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 0.00 -0.03 0.02 0.01 0.00 0.04 0.01 0.00 13 1 0.19 0.01 -0.25 0.04 0.01 -0.06 0.18 0.02 -0.20 14 1 0.19 -0.01 -0.24 -0.04 0.01 0.06 0.18 -0.02 -0.20 15 6 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 16 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.15 0.10 17 6 0.01 0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 18 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.15 0.10 19 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.03 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.01 23 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 0.09 43 44 45 A A A Frequencies -- 1285.3342 1287.4174 1301.8381 Red. masses -- 1.4484 1.1222 1.5254 Frc consts -- 1.4098 1.0959 1.5232 IR Inten -- 39.2162 2.5401 9.8699 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.09 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.03 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.01 -0.03 3 6 0.03 0.03 -0.02 0.00 0.00 0.00 -0.03 -0.01 0.03 4 6 -0.08 -0.09 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 5 1 0.45 0.09 0.02 0.02 0.02 0.01 -0.06 0.06 0.03 6 1 0.09 0.15 -0.40 0.00 0.02 -0.03 -0.04 0.06 0.04 7 1 0.45 -0.09 0.01 0.02 -0.02 0.01 0.06 0.06 -0.03 8 1 0.09 -0.15 -0.40 0.00 -0.02 -0.03 0.04 0.06 -0.04 9 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.06 -0.05 -0.04 10 1 0.01 0.00 0.01 -0.04 0.02 0.02 -0.11 0.14 0.08 11 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.06 -0.05 0.04 12 1 0.01 0.00 0.01 -0.04 -0.02 0.02 0.11 0.14 -0.08 13 1 0.15 0.02 -0.17 -0.02 0.00 0.03 0.08 0.00 -0.14 14 1 0.15 -0.02 -0.17 -0.02 0.00 0.03 -0.08 0.00 0.14 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 16 1 -0.02 0.14 0.08 0.01 -0.02 -0.01 0.03 -0.19 -0.11 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.01 18 1 -0.02 -0.13 0.08 0.01 0.02 -0.01 -0.03 -0.19 0.11 19 8 0.00 0.00 0.00 0.02 -0.01 -0.02 0.05 0.03 -0.03 20 8 0.00 0.00 0.00 0.02 0.01 -0.02 -0.05 0.03 0.03 21 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 -0.13 0.00 22 1 -0.01 0.00 0.00 -0.71 0.00 0.07 0.00 0.58 0.00 23 1 0.00 0.00 0.01 -0.16 0.00 0.67 0.00 0.60 0.00 46 47 48 A A A Frequencies -- 1305.4263 1345.4680 1394.2128 Red. masses -- 1.3634 1.8490 4.6144 Frc consts -- 1.3689 1.9721 5.2847 IR Inten -- 2.3051 17.2340 35.8498 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 -0.11 0.11 0.09 -0.02 -0.02 0.00 2 6 -0.05 0.02 0.06 0.05 -0.05 -0.05 0.12 0.08 -0.04 3 6 0.05 0.02 -0.06 -0.05 -0.05 0.05 0.12 -0.08 -0.04 4 6 0.00 0.03 0.01 0.11 0.11 -0.09 -0.02 0.02 0.00 5 1 0.12 -0.14 -0.07 0.15 -0.42 -0.15 -0.09 0.10 0.04 6 1 0.08 -0.14 -0.08 0.17 -0.38 -0.10 -0.13 0.18 0.13 7 1 -0.12 -0.14 0.07 -0.15 -0.42 0.15 -0.09 -0.10 0.04 8 1 -0.08 -0.14 0.08 -0.17 -0.38 0.10 -0.13 -0.18 0.13 9 6 0.03 -0.02 -0.02 0.00 0.00 0.00 -0.09 0.30 -0.03 10 1 -0.06 0.07 0.04 0.01 -0.01 -0.01 0.42 0.10 0.01 11 6 -0.03 -0.02 0.02 0.00 0.00 0.00 -0.09 -0.30 -0.03 12 1 0.06 0.07 -0.04 -0.01 -0.01 0.01 0.42 -0.10 0.01 13 1 -0.20 0.01 0.31 -0.03 -0.03 0.00 -0.09 -0.01 -0.21 14 1 0.20 0.01 -0.31 0.03 -0.03 0.00 -0.09 0.01 -0.21 15 6 0.01 -0.06 -0.03 0.00 0.03 0.01 -0.03 0.18 0.07 16 1 -0.06 0.40 0.23 0.02 -0.19 -0.11 -0.06 0.03 -0.03 17 6 -0.01 -0.06 0.03 0.00 0.03 -0.01 -0.03 -0.18 0.07 18 1 0.06 0.40 -0.23 -0.02 -0.19 0.11 -0.06 -0.03 -0.03 19 8 0.02 0.02 -0.01 0.00 0.00 0.00 0.02 0.03 0.00 20 8 -0.02 0.02 0.01 0.00 0.00 0.00 0.02 -0.03 0.00 21 6 0.00 -0.05 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 22 1 0.00 0.23 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 23 1 0.00 0.24 0.00 0.00 -0.01 0.00 -0.03 0.00 0.03 49 50 51 A A A Frequencies -- 1441.6486 1557.1835 1607.2952 Red. masses -- 3.4405 8.7817 7.9803 Frc consts -- 4.2130 12.5461 12.1467 IR Inten -- 1.2838 17.0186 5.9530 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.03 -0.02 -0.02 0.01 0.04 0.01 -0.04 2 6 -0.12 -0.02 0.20 0.11 0.13 -0.19 -0.16 -0.15 0.33 3 6 -0.12 0.02 0.20 0.11 -0.13 -0.19 0.16 -0.15 -0.33 4 6 0.03 -0.01 -0.03 -0.02 0.02 0.01 -0.04 0.01 0.04 5 1 0.14 -0.13 -0.07 -0.12 0.11 0.04 0.16 -0.10 -0.04 6 1 0.06 -0.09 -0.06 -0.07 0.10 0.08 0.03 -0.05 -0.06 7 1 0.14 0.13 -0.07 -0.12 -0.11 0.04 -0.16 -0.10 0.04 8 1 0.06 0.09 -0.06 -0.07 -0.10 0.08 -0.03 -0.06 0.06 9 6 0.01 -0.01 0.00 -0.01 -0.36 -0.02 0.02 0.01 0.00 10 1 -0.04 0.00 -0.01 -0.11 -0.09 0.22 -0.05 -0.01 -0.04 11 6 0.01 0.01 0.00 -0.01 0.36 -0.02 -0.02 0.01 0.00 12 1 -0.04 0.00 -0.01 -0.11 0.09 0.22 0.05 -0.01 0.04 13 1 0.23 0.06 -0.38 0.05 -0.09 -0.09 -0.09 -0.14 0.06 14 1 0.23 -0.05 -0.38 0.05 0.09 -0.09 0.09 -0.14 -0.06 15 6 0.04 0.21 -0.09 -0.06 0.34 0.18 -0.12 0.19 0.33 16 1 0.11 -0.20 -0.29 -0.07 0.05 0.02 -0.03 -0.32 -0.05 17 6 0.04 -0.21 -0.09 -0.06 -0.34 0.18 0.12 0.19 -0.33 18 1 0.11 0.20 -0.29 -0.07 -0.05 0.02 0.03 -0.32 0.05 19 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2653.1975 2661.2443 2675.5121 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4729 4.5697 4.5944 IR Inten -- 1.5042 25.0187 69.6886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 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 0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 5 1 0.00 -0.17 0.43 0.00 0.00 0.00 0.00 -0.17 0.42 6 1 0.48 0.18 0.16 0.00 0.00 0.00 0.48 0.19 0.17 7 1 0.00 -0.17 -0.43 0.00 0.00 0.00 0.00 0.17 0.42 8 1 -0.48 0.18 -0.16 0.00 0.00 0.00 0.48 -0.19 0.16 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 14 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.05 0.00 0.07 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.08 0.00 -0.77 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.61 0.00 -0.15 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2699.5062 2737.0256 2738.5841 Red. masses -- 1.0403 1.0584 1.0650 Frc consts -- 4.4668 4.6715 4.7061 IR Inten -- 29.0075 1.0367 25.5461 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.02 -0.02 -0.01 -0.02 0.01 2 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.04 0.01 3 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.02 0.02 0.02 0.01 -0.02 -0.01 5 1 0.00 0.00 0.01 0.03 -0.15 0.42 -0.02 0.08 -0.24 6 1 0.00 0.00 0.00 -0.35 -0.12 -0.15 0.18 0.06 0.08 7 1 0.00 0.00 0.01 -0.03 -0.16 -0.43 0.02 0.10 0.29 8 1 0.00 0.00 0.00 0.36 -0.13 0.15 -0.22 0.08 -0.09 9 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.01 10 1 -0.01 -0.01 0.02 -0.04 -0.08 0.08 -0.09 -0.18 0.18 11 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.01 12 1 -0.01 0.01 0.02 0.04 -0.08 -0.08 0.09 -0.18 -0.18 13 1 0.00 0.00 0.00 0.05 0.32 0.04 0.07 0.50 0.05 14 1 0.00 0.00 0.00 -0.05 0.32 -0.03 -0.08 0.52 -0.06 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 16 1 0.00 0.00 -0.01 -0.03 -0.04 0.06 -0.06 -0.07 0.11 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 1 0.00 0.00 -0.01 0.03 -0.04 -0.06 0.06 -0.07 -0.11 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.10 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.74 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2738.7366 2742.8013 2748.1975 Red. masses -- 1.0472 1.0707 1.0742 Frc consts -- 4.6279 4.7458 4.7801 IR Inten -- 39.2510 9.6653 205.1387 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.00 0.05 -0.01 0.00 -0.02 0.00 3 6 0.01 0.01 0.00 0.00 -0.05 -0.01 0.00 -0.02 0.00 4 6 0.03 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 5 1 0.04 -0.18 0.51 0.01 -0.04 0.12 0.00 0.01 -0.04 6 1 -0.40 -0.14 -0.17 -0.08 -0.03 -0.04 0.02 0.01 0.01 7 1 0.04 0.17 0.47 0.01 0.04 0.12 0.00 0.01 0.03 8 1 -0.38 0.13 -0.16 -0.08 0.03 -0.04 -0.02 0.01 -0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.04 0.03 10 1 0.01 0.02 -0.02 0.07 0.13 -0.14 0.21 0.42 -0.43 11 6 0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.04 -0.03 12 1 0.00 0.00 0.00 0.06 -0.13 -0.13 -0.21 0.42 0.43 13 1 -0.03 -0.19 -0.02 0.09 0.63 0.07 0.04 0.28 0.03 14 1 -0.02 0.14 -0.02 0.09 -0.63 0.07 -0.04 0.29 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.00 0.01 -0.01 -0.06 -0.08 0.11 -0.02 -0.02 0.03 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.06 0.08 0.11 0.02 -0.02 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2754.8073 2758.5300 2769.1260 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8338 4.7975 4.8702 IR Inten -- 197.9777 65.8198 57.3077 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 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.04 6 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 0.01 0.01 7 1 0.00 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 8 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 0.01 9 6 0.02 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 10 1 -0.21 -0.44 0.45 0.01 0.02 -0.02 0.04 0.09 -0.09 11 6 0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 12 1 -0.21 0.44 0.45 -0.01 0.02 0.02 0.04 -0.09 -0.09 13 1 0.02 0.15 0.02 -0.02 -0.17 -0.02 -0.03 -0.18 -0.02 14 1 0.02 -0.15 0.02 0.02 -0.17 0.02 -0.03 0.18 -0.02 15 6 0.01 0.00 -0.01 0.02 0.03 -0.04 0.02 0.02 -0.04 16 1 -0.08 -0.09 0.14 -0.28 -0.34 0.52 -0.28 -0.33 0.50 17 6 0.01 0.00 -0.01 -0.02 0.03 0.04 0.02 -0.02 -0.04 18 1 -0.08 0.09 0.14 0.28 -0.34 -0.52 -0.28 0.33 0.51 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.03 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 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 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 924.003921668.905381815.11069 X 0.99938 0.00000 -0.03517 Y 0.00000 1.00000 0.00003 Z 0.03517 -0.00003 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09374 0.05190 0.04772 Rotational constants (GHZ): 1.95317 1.08139 0.99429 1 imaginary frequencies ignored. Zero-point vibrational energy 469023.4 (Joules/Mol) 112.09929 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.93 183.00 228.56 262.50 293.72 (Kelvin) 323.38 368.90 517.03 656.42 758.55 769.87 819.95 1000.90 1106.55 1119.61 1134.70 1185.64 1238.47 1240.42 1340.55 1360.41 1379.02 1395.44 1427.91 1435.02 1447.88 1491.80 1501.63 1509.84 1531.97 1570.69 1599.54 1641.23 1642.62 1679.66 1688.47 1712.64 1715.44 1728.58 1827.23 1837.22 1849.31 1852.30 1873.05 1878.21 1935.83 2005.96 2074.21 2240.44 2312.54 3817.35 3828.93 3849.46 3883.98 3937.96 3940.21 3940.43 3946.27 3954.04 3963.55 3968.90 3984.15 Zero-point correction= 0.178642 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189103 Thermal correction to Gibbs Free Energy= 0.144097 Sum of electronic and zero-point Energies= 0.172488 Sum of electronic and thermal Energies= 0.182005 Sum of electronic and thermal Enthalpies= 0.182949 Sum of electronic and thermal Free Energies= 0.137944 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.071 37.656 94.723 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.694 24.339 Vibration 1 0.599 1.964 3.963 Vibration 2 0.611 1.926 2.988 Vibration 3 0.621 1.893 2.563 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.095 Vibration 6 0.649 1.803 1.920 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.593 Vibration 11 0.890 1.172 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.524850D-66 -66.279965 -152.615258 Total V=0 0.774971D+16 15.889285 36.586432 Vib (Bot) 0.118879D-79 -79.924895 -184.033871 Vib (Bot) 1 0.267222D+01 0.426872 0.982909 Vib (Bot) 2 0.160391D+01 0.205180 0.472444 Vib (Bot) 3 0.127309D+01 0.104860 0.241449 Vib (Bot) 4 0.109994D+01 0.041368 0.095254 Vib (Bot) 5 0.975157D+00 -0.010926 -0.025157 Vib (Bot) 6 0.878290D+00 -0.056362 -0.129779 Vib (Bot) 7 0.758872D+00 -0.119832 -0.275923 Vib (Bot) 8 0.510269D+00 -0.292201 -0.672817 Vib (Bot) 9 0.373969D+00 -0.427164 -0.983581 Vib (Bot) 10 0.304129D+00 -0.516943 -1.190305 Vib (Bot) 11 0.297468D+00 -0.526560 -1.212449 Vib (Bot) 12 0.270087D+00 -0.568496 -1.309010 Vib (V=0) 0.175532D+03 2.244355 5.167819 Vib (V=0) 1 0.321859D+01 0.507666 1.168945 Vib (V=0) 2 0.218004D+01 0.338464 0.779342 Vib (V=0) 3 0.186776D+01 0.271321 0.624740 Vib (V=0) 4 0.170825D+01 0.232551 0.535468 Vib (V=0) 5 0.159587D+01 0.202997 0.467419 Vib (V=0) 6 0.151064D+01 0.179161 0.412533 Vib (V=0) 7 0.140878D+01 0.148844 0.342726 Vib (V=0) 8 0.121440D+01 0.084364 0.194254 Vib (V=0) 9 0.112438D+01 0.050914 0.117234 Vib (V=0) 10 0.108523D+01 0.035522 0.081792 Vib (V=0) 11 0.108180D+01 0.034146 0.078623 Vib (V=0) 12 0.106828D+01 0.028687 0.066054 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598895D+06 5.777351 13.302842 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001962 0.000004915 0.000006957 2 6 0.000002337 0.000000841 -0.000002113 3 6 -0.000001055 0.000001662 0.000000683 4 6 -0.000006559 -0.000004249 0.000007291 5 1 0.000008967 0.000004340 -0.000000733 6 1 -0.000003728 -0.000003207 -0.000011206 7 1 -0.000002520 0.000000653 0.000000953 8 1 0.000000509 -0.000002705 0.000004833 9 6 -0.000001155 0.000161031 -0.000013106 10 1 0.000002026 0.000005613 0.000006427 11 6 -0.000006847 -0.000162177 -0.000026503 12 1 0.000008292 -0.000002133 0.000003920 13 1 0.000002775 -0.000004259 -0.000009329 14 1 -0.000005779 -0.000002178 0.000004585 15 6 0.000003222 0.000038643 -0.000002072 16 1 0.000002847 0.000002999 0.000000949 17 6 0.000000370 -0.000035550 -0.000004209 18 1 0.000001054 -0.000002960 0.000001925 19 8 -0.000012356 -0.000000898 0.000029960 20 8 -0.000005302 -0.000000398 0.000017160 21 6 0.000010557 0.000000205 -0.000013381 22 1 0.000005594 0.000000357 0.000001217 23 1 -0.000001289 -0.000000544 -0.000004209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162177 RMS 0.000029123 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000127301 RMS 0.000012279 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09657 0.00107 0.00228 0.00400 0.00499 Eigenvalues --- 0.01068 0.01195 0.01348 0.01716 0.01949 Eigenvalues --- 0.02242 0.02359 0.02470 0.02950 0.02992 Eigenvalues --- 0.03077 0.03240 0.03296 0.03745 0.04072 Eigenvalues --- 0.04608 0.04631 0.05592 0.05694 0.05787 Eigenvalues --- 0.06609 0.06666 0.06883 0.07120 0.07186 Eigenvalues --- 0.07812 0.08530 0.08905 0.09336 0.10303 Eigenvalues --- 0.10383 0.10588 0.11473 0.14465 0.20077 Eigenvalues --- 0.23766 0.24410 0.24599 0.25138 0.25209 Eigenvalues --- 0.25211 0.26364 0.26373 0.26774 0.26809 Eigenvalues --- 0.26986 0.27619 0.28275 0.31241 0.32359 Eigenvalues --- 0.32603 0.34189 0.34691 0.38081 0.42074 Eigenvalues --- 0.49371 0.51806 0.57762 Eigenvectors required to have negative eigenvalues: R5 R9 R15 R20 R7 1 0.59122 0.59077 -0.15921 0.15650 -0.14131 R11 D65 D63 D68 D72 1 -0.14118 0.13939 -0.13938 0.11098 -0.11087 Angle between quadratic step and forces= 80.47 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095549 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85369 0.00000 0.00000 -0.00002 -0.00002 2.85367 R2 2.91504 -0.00001 0.00000 -0.00002 -0.00002 2.91502 R3 2.08941 0.00000 0.00000 0.00005 0.00005 2.08945 R4 2.10007 0.00000 0.00000 -0.00004 -0.00004 2.10003 R5 4.04704 0.00001 0.00000 0.00081 0.00081 4.04785 R6 2.05834 0.00000 0.00000 0.00000 0.00000 2.05833 R7 2.62363 -0.00001 0.00000 -0.00003 -0.00003 2.62360 R8 2.85365 0.00000 0.00000 0.00002 0.00002 2.85367 R9 4.04919 0.00000 0.00000 -0.00134 -0.00134 4.04785 R10 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R11 2.62351 -0.00001 0.00000 0.00009 0.00009 2.62360 R12 2.08948 0.00000 0.00000 -0.00003 -0.00003 2.08945 R13 2.10002 0.00000 0.00000 0.00001 0.00001 2.10003 R14 2.02815 -0.00001 0.00000 -0.00003 -0.00003 2.02812 R15 2.64469 -0.00013 0.00000 -0.00029 -0.00030 2.64440 R16 2.66729 0.00001 0.00000 -0.00003 -0.00003 2.66726 R17 2.02809 -0.00001 0.00000 0.00003 0.00003 2.02812 R18 2.66707 0.00001 0.00000 0.00020 0.00020 2.66726 R19 2.05229 0.00000 0.00000 -0.00002 -0.00002 2.05227 R20 2.66058 0.00003 0.00000 0.00005 0.00005 2.66063 R21 2.05225 0.00000 0.00000 0.00002 0.00002 2.05227 R22 2.74597 -0.00001 0.00000 -0.00007 -0.00007 2.74589 R23 2.74588 -0.00001 0.00000 0.00002 0.00002 2.74589 R24 2.07466 0.00000 0.00000 -0.00001 -0.00001 2.07465 R25 2.07329 0.00000 0.00000 0.00002 0.00002 2.07332 A1 1.96891 0.00000 0.00000 -0.00002 -0.00002 1.96889 A2 1.93909 0.00000 0.00000 -0.00015 -0.00015 1.93894 A3 1.87851 0.00000 0.00000 0.00023 0.00023 1.87874 A4 1.92721 0.00000 0.00000 -0.00008 -0.00008 1.92713 A5 1.90596 0.00000 0.00000 0.00009 0.00009 1.90605 A6 1.83862 0.00000 0.00000 -0.00007 -0.00007 1.83855 A7 1.66274 0.00000 0.00000 -0.00045 -0.00045 1.66229 A8 2.01611 0.00000 0.00000 -0.00008 -0.00008 2.01603 A9 2.09418 0.00001 0.00000 0.00032 0.00032 2.09450 A10 1.71194 0.00001 0.00000 0.00034 0.00034 1.71228 A11 1.70258 -0.00001 0.00000 -0.00031 -0.00031 1.70227 A12 2.09661 0.00000 0.00000 -0.00006 -0.00006 2.09655 A13 1.66166 0.00000 0.00000 0.00064 0.00064 1.66230 A14 2.01601 -0.00001 0.00000 0.00001 0.00001 2.01603 A15 2.09479 0.00001 0.00000 -0.00030 -0.00030 2.09449 A16 1.71253 0.00001 0.00000 -0.00025 -0.00025 1.71227 A17 1.70211 -0.00001 0.00000 0.00017 0.00017 1.70227 A18 2.09649 0.00000 0.00000 0.00006 0.00006 2.09655 A19 1.96890 0.00000 0.00000 0.00000 -0.00001 1.96889 A20 1.92713 -0.00001 0.00000 0.00000 0.00000 1.92713 A21 1.90606 0.00000 0.00000 -0.00001 -0.00001 1.90605 A22 1.93891 0.00000 0.00000 0.00004 0.00004 1.93894 A23 1.87884 0.00000 0.00000 -0.00010 -0.00010 1.87874 A24 1.83847 0.00000 0.00000 0.00008 0.00008 1.83855 A25 1.53344 0.00000 0.00000 -0.00030 -0.00030 1.53314 A26 1.88280 0.00001 0.00000 -0.00025 -0.00025 1.88255 A27 1.77887 -0.00001 0.00000 -0.00001 -0.00001 1.77887 A28 2.29933 -0.00001 0.00000 0.00021 0.00021 2.29954 A29 1.94735 0.00000 0.00000 -0.00003 -0.00003 1.94733 A30 1.90606 0.00001 0.00000 0.00014 0.00014 1.90620 A31 1.88219 0.00001 0.00000 0.00035 0.00035 1.88255 A32 1.53262 0.00000 0.00000 0.00053 0.00053 1.53314 A33 1.77945 -0.00002 0.00000 -0.00058 -0.00058 1.77887 A34 2.29964 0.00000 0.00000 -0.00010 -0.00010 2.29953 A35 1.90621 0.00001 0.00000 -0.00002 -0.00002 1.90620 A36 1.94745 0.00000 0.00000 -0.00013 -0.00013 1.94733 A37 2.10986 0.00000 0.00000 0.00005 0.00005 2.10991 A38 2.06037 -0.00001 0.00000 -0.00013 -0.00013 2.06024 A39 2.09690 0.00001 0.00000 0.00007 0.00007 2.09696 A40 2.06019 -0.00001 0.00000 0.00006 0.00006 2.06025 A41 2.10995 0.00000 0.00000 -0.00004 -0.00004 2.10991 A42 2.09699 0.00001 0.00000 -0.00003 -0.00003 2.09696 A43 1.86972 0.00000 0.00000 0.00005 0.00005 1.86977 A44 1.86973 0.00000 0.00000 0.00005 0.00005 1.86977 A45 1.85867 -0.00002 0.00000 0.00006 0.00006 1.85873 A46 1.89740 0.00001 0.00000 0.00002 0.00002 1.89741 A47 1.88610 0.00001 0.00000 0.00002 0.00002 1.88611 A48 1.89747 0.00001 0.00000 -0.00006 -0.00006 1.89741 A49 1.88612 0.00001 0.00000 0.00000 0.00000 1.88611 A50 2.03081 0.00000 0.00000 -0.00003 -0.00003 2.03079 D1 -1.18756 0.00001 0.00000 -0.00129 -0.00129 -1.18885 D2 -2.96027 0.00000 0.00000 -0.00143 -0.00143 -2.96170 D3 0.59027 0.00000 0.00000 -0.00185 -0.00185 0.58842 D4 0.98733 0.00000 0.00000 -0.00152 -0.00152 0.98581 D5 -0.78538 0.00000 0.00000 -0.00166 -0.00166 -0.78703 D6 2.76516 -0.00001 0.00000 -0.00208 -0.00208 2.76308 D7 2.99188 0.00000 0.00000 -0.00155 -0.00155 2.99033 D8 1.21917 0.00000 0.00000 -0.00169 -0.00169 1.21749 D9 -1.51347 0.00000 0.00000 -0.00211 -0.00211 -1.51559 D10 -0.00249 0.00000 0.00000 0.00250 0.00250 0.00000 D11 2.17857 0.00000 0.00000 0.00254 0.00254 2.18111 D12 -2.09094 0.00000 0.00000 0.00263 0.00263 -2.08830 D13 -2.18387 0.00001 0.00000 0.00276 0.00276 -2.18111 D14 -0.00280 0.00000 0.00000 0.00281 0.00281 0.00000 D15 2.01088 0.00000 0.00000 0.00290 0.00290 2.01377 D16 2.08547 0.00001 0.00000 0.00284 0.00284 2.08831 D17 -2.01665 0.00000 0.00000 0.00289 0.00289 -2.01377 D18 -0.00297 0.00000 0.00000 0.00298 0.00298 0.00000 D19 -1.21225 0.00000 0.00000 -0.00051 -0.00051 -1.21276 D20 1.11725 0.00000 0.00000 -0.00047 -0.00047 1.11678 D21 3.12307 0.00001 0.00000 -0.00042 -0.00042 3.12265 D22 0.82533 0.00000 0.00000 -0.00063 -0.00063 0.82470 D23 -3.12836 -0.00001 0.00000 -0.00059 -0.00059 -3.12894 D24 -1.12254 0.00001 0.00000 -0.00053 -0.00053 -1.12307 D25 2.95499 0.00000 0.00000 -0.00068 -0.00068 2.95431 D26 -0.99869 -0.00001 0.00000 -0.00064 -0.00064 -0.99933 D27 1.00712 0.00000 0.00000 -0.00059 -0.00059 1.00653 D28 -0.61870 0.00000 0.00000 0.00033 0.00033 -0.61837 D29 2.71423 0.00000 0.00000 0.00039 0.00039 2.71462 D30 1.13657 -0.00001 0.00000 -0.00031 -0.00031 1.13626 D31 -1.81369 0.00000 0.00000 -0.00025 -0.00025 -1.81394 D32 2.95074 0.00000 0.00000 -0.00012 -0.00012 2.95063 D33 0.00048 0.00000 0.00000 -0.00006 -0.00006 0.00043 D34 1.19033 -0.00002 0.00000 -0.00148 -0.00148 1.18885 D35 -0.98431 -0.00001 0.00000 -0.00151 -0.00151 -0.98582 D36 -2.98877 -0.00001 0.00000 -0.00157 -0.00157 -2.99034 D37 2.96314 -0.00001 0.00000 -0.00144 -0.00144 2.96169 D38 0.78850 0.00000 0.00000 -0.00147 -0.00147 0.78703 D39 -1.21596 0.00000 0.00000 -0.00153 -0.00153 -1.21749 D40 -0.58642 -0.00001 0.00000 -0.00200 -0.00200 -0.58842 D41 -2.76106 0.00000 0.00000 -0.00203 -0.00203 -2.76309 D42 1.51767 0.00000 0.00000 -0.00209 -0.00209 1.51558 D43 -1.11639 0.00000 0.00000 -0.00039 -0.00039 -1.11679 D44 1.21295 0.00000 0.00000 -0.00020 -0.00020 1.21275 D45 -3.12241 -0.00001 0.00000 -0.00024 -0.00024 -3.12265 D46 3.12943 0.00001 0.00000 -0.00049 -0.00049 3.12894 D47 -0.82440 0.00000 0.00000 -0.00030 -0.00030 -0.82470 D48 1.12342 0.00000 0.00000 -0.00034 -0.00034 1.12307 D49 0.99987 0.00001 0.00000 -0.00053 -0.00053 0.99933 D50 -2.95397 0.00001 0.00000 -0.00034 -0.00034 -2.95431 D51 -1.00615 0.00000 0.00000 -0.00039 -0.00039 -1.00654 D52 -2.71501 0.00000 0.00000 0.00040 0.00040 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0.00000 0.00000 0.00070 0.00070 -0.09651 D72 -2.77951 0.00000 0.00000 0.00113 0.00113 -2.77838 D73 -0.00031 0.00000 0.00000 0.00031 0.00031 0.00000 D74 2.95142 0.00000 0.00000 0.00025 0.00025 2.95167 D75 -2.95206 0.00001 0.00000 0.00039 0.00039 -2.95167 D76 -0.00032 0.00000 0.00000 0.00032 0.00032 0.00000 D77 0.15409 -0.00001 0.00000 -0.00142 -0.00142 0.15266 D78 -1.88756 0.00000 0.00000 -0.00140 -0.00140 -1.88896 D79 2.17690 -0.00001 0.00000 -0.00139 -0.00139 2.17552 D80 -0.15427 0.00001 0.00000 0.00161 0.00161 -0.15266 D81 1.88732 0.00000 0.00000 0.00163 0.00163 1.88896 D82 -2.17707 0.00001 0.00000 0.00156 0.00156 -2.17552 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Feb 20 15:56:36 2018.