Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10025022/Gau-31972.inp" -scrdir="/home/scan-user-1/run/10025022/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 31973. 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 24-Jan-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3508805.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 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=1,24=100,25=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=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.77256 -0.79989 1.42522 C -0.74871 0.74382 1.44684 C -0.94828 1.33707 0.06434 C -2.02073 0.71063 -0.71756 C -2.05964 -0.64194 -0.73071 C -1.03861 -1.34406 0.04076 H 0.18829 -1.20514 1.80035 H -1.54336 1.12153 2.11972 H -0.86146 2.42317 0.02063 H -2.69737 1.33825 -1.28409 H -2.76844 -1.21561 -1.31686 H -0.95243 -2.42123 -0.06768 H -1.55201 -1.17285 2.119 H 0.20845 1.10856 1.86828 C 0.60256 0.76533 -0.92749 C 0.60913 -0.71356 -0.98615 C 2.33341 -0.03214 0.40771 H 0.556 1.38203 -1.81865 H 0.50495 -1.28751 -1.89403 H 2.10244 -0.07486 1.48043 H 3.40043 -0.02836 0.1473 O 1.72355 -1.16859 -0.25177 O 1.73583 1.15365 -0.16225 Add virtual bond connecting atoms C15 and C3 Dist= 3.64D+00. Add virtual bond connecting atoms C16 and C6 Dist= 3.86D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.544 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5112 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1082 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.1081 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5176 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1077 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.1076 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4676 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.9276 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3532 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0829 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.4597 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.084 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.086 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.0414 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4801 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0847 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.4215 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0791 calculate D2E/DX2 analytically ! ! R21 R(16,22) 1.4101 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0981 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0983 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.4486 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.445 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.0596 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.3316 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.791 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.3343 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 109.1812 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 105.9526 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.0886 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.7763 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 110.3597 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 109.0113 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 109.3622 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 106.0535 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.4929 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 114.5448 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 104.2994 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 117.514 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 100.7876 calculate D2E/DX2 analytically ! ! A18 A(9,3,15) 102.1654 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 116.9253 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 119.2042 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 123.7967 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 117.0999 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 123.575 calculate D2E/DX2 analytically ! ! A24 A(6,5,11) 119.2488 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 115.7309 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 115.7641 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 101.9786 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 118.6735 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 98.637 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 101.0726 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 108.6829 calculate D2E/DX2 analytically ! ! A32 A(3,15,18) 102.6834 calculate D2E/DX2 analytically ! ! A33 A(3,15,23) 106.4624 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 122.3914 calculate D2E/DX2 analytically ! ! A35 A(16,15,23) 106.9026 calculate D2E/DX2 analytically ! ! A36 A(18,15,23) 108.7345 calculate D2E/DX2 analytically ! ! A37 A(6,16,15) 106.5645 calculate D2E/DX2 analytically ! ! A38 A(6,16,19) 100.4293 calculate D2E/DX2 analytically ! ! A39 A(6,16,22) 106.0381 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 124.3574 calculate D2E/DX2 analytically ! ! A41 A(15,16,22) 107.7771 calculate D2E/DX2 analytically ! ! A42 A(19,16,22) 110.0492 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 115.8536 calculate D2E/DX2 analytically ! ! A44 A(20,17,22) 109.0055 calculate D2E/DX2 analytically ! ! A45 A(20,17,23) 109.2833 calculate D2E/DX2 analytically ! ! A46 A(21,17,22) 107.6836 calculate D2E/DX2 analytically ! ! A47 A(21,17,23) 107.7832 calculate D2E/DX2 analytically ! ! A48 A(22,17,23) 106.865 calculate D2E/DX2 analytically ! ! A49 A(16,22,17) 108.4616 calculate D2E/DX2 analytically ! ! A50 A(15,23,17) 108.5339 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -2.0633 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 119.2361 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -124.2203 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 120.018 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -118.6827 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) -2.1391 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -123.569 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,8) -2.2696 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,14) 114.2739 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -41.4533 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 173.0567 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,16) 64.3696 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -164.1022 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) 50.4078 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,16) -58.2793 calculate D2E/DX2 analytically ! ! D16 D(13,1,6,5) 80.4021 calculate D2E/DX2 analytically ! ! D17 D(13,1,6,12) -65.0879 calculate D2E/DX2 analytically ! ! D18 D(13,1,6,16) -173.775 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 44.5031 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) -175.4896 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,15) -64.667 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -77.2354 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,9) 62.7719 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,15) 173.5945 calculate D2E/DX2 analytically ! ! D25 D(14,2,3,4) 167.227 calculate D2E/DX2 analytically ! ! D26 D(14,2,3,9) -52.7656 calculate D2E/DX2 analytically ! ! D27 D(14,2,3,15) 58.057 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -45.7819 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,10) 137.2212 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,5) 175.4545 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,10) -1.5424 calculate D2E/DX2 analytically ! ! D32 D(15,3,4,5) 65.5087 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,10) -111.4882 calculate D2E/DX2 analytically ! ! D34 D(2,3,15,16) 61.7701 calculate D2E/DX2 analytically ! ! D35 D(2,3,15,18) -167.2538 calculate D2E/DX2 analytically ! ! D36 D(2,3,15,23) -53.062 calculate D2E/DX2 analytically ! ! D37 D(4,3,15,16) -57.1833 calculate D2E/DX2 analytically ! ! D38 D(4,3,15,18) 73.7928 calculate D2E/DX2 analytically ! ! D39 D(4,3,15,23) -172.0153 calculate D2E/DX2 analytically ! ! D40 D(9,3,15,16) -178.6602 calculate D2E/DX2 analytically ! ! D41 D(9,3,15,18) -47.6841 calculate D2E/DX2 analytically ! ! D42 D(9,3,15,23) 66.5077 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 0.4328 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,11) -176.3594 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,6) 177.2782 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,11) 0.486 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 44.5327 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -171.0267 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,16) -63.3 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -138.5303 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 5.9103 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,16) 113.637 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,15) -61.0045 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,19) 168.1951 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,22) 53.637 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,15) 57.7546 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,19) -73.0459 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,22) 172.396 calculate D2E/DX2 analytically ! ! D59 D(12,6,16,15) 179.3726 calculate D2E/DX2 analytically ! ! D60 D(12,6,16,19) 48.5721 calculate D2E/DX2 analytically ! ! D61 D(12,6,16,22) -65.986 calculate D2E/DX2 analytically ! ! D62 D(3,15,16,6) -0.4654 calculate D2E/DX2 analytically ! ! D63 D(3,15,16,19) 115.1362 calculate D2E/DX2 analytically ! ! D64 D(3,15,16,22) -113.9222 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,6) -119.7408 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,19) -4.1392 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,22) 126.8024 calculate D2E/DX2 analytically ! ! D68 D(23,15,16,6) 114.0797 calculate D2E/DX2 analytically ! ! D69 D(23,15,16,19) -130.3187 calculate D2E/DX2 analytically ! ! D70 D(23,15,16,22) 0.6229 calculate D2E/DX2 analytically ! ! D71 D(3,15,23,17) 108.1394 calculate D2E/DX2 analytically ! ! D72 D(16,15,23,17) -7.8942 calculate D2E/DX2 analytically ! ! D73 D(18,15,23,17) -141.8632 calculate D2E/DX2 analytically ! ! D74 D(6,16,22,17) -106.9408 calculate D2E/DX2 analytically ! ! D75 D(15,16,22,17) 6.8679 calculate D2E/DX2 analytically ! ! D76 D(19,16,22,17) 145.2761 calculate D2E/DX2 analytically ! ! D77 D(20,17,22,16) 106.3158 calculate D2E/DX2 analytically ! ! D78 D(21,17,22,16) -127.2497 calculate D2E/DX2 analytically ! ! D79 D(23,17,22,16) -11.6791 calculate D2E/DX2 analytically ! ! D80 D(20,17,23,15) -105.728 calculate D2E/DX2 analytically ! ! D81 D(21,17,23,15) 127.5887 calculate D2E/DX2 analytically ! ! D82 D(22,17,23,15) 12.0848 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 -0.772564 -0.799890 1.425217 2 6 0 -0.748708 0.743819 1.446842 3 6 0 -0.948282 1.337068 0.064344 4 6 0 -2.020727 0.710627 -0.717562 5 6 0 -2.059638 -0.641935 -0.730707 6 6 0 -1.038610 -1.344055 0.040763 7 1 0 0.188294 -1.205141 1.800354 8 1 0 -1.543362 1.121530 2.119721 9 1 0 -0.861457 2.423173 0.020633 10 1 0 -2.697369 1.338245 -1.284089 11 1 0 -2.768443 -1.215614 -1.316862 12 1 0 -0.952426 -2.421225 -0.067682 13 1 0 -1.552007 -1.172849 2.118999 14 1 0 0.208448 1.108557 1.868279 15 6 0 0.602557 0.765333 -0.927492 16 6 0 0.609130 -0.713559 -0.986148 17 6 0 2.333413 -0.032141 0.407707 18 1 0 0.555999 1.382025 -1.818654 19 1 0 0.504946 -1.287509 -1.894030 20 1 0 2.102440 -0.074856 1.480432 21 1 0 3.400429 -0.028362 0.147298 22 8 0 1.723554 -1.168592 -0.251774 23 8 0 1.735830 1.153645 -0.162247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544045 0.000000 3 C 2.539575 1.517589 0.000000 4 C 2.903631 2.510733 1.467632 0.000000 5 C 2.515853 2.894922 2.404926 1.353185 0.000000 6 C 1.511161 2.533835 2.682748 2.400277 1.459670 7 H 1.108244 2.191207 3.281518 3.858736 3.431715 8 H 2.183648 1.107658 2.150617 2.906354 3.391355 9 H 3.516944 2.206131 1.090446 2.195826 3.375654 10 H 3.951814 3.407140 2.208524 1.082913 2.152683 11 H 3.416922 3.944207 3.425916 2.151428 1.084016 12 H 2.211295 3.514653 3.760614 3.372256 2.198043 13 H 1.108135 2.184193 3.299360 3.437042 2.942853 14 H 2.191086 1.107606 2.155092 3.437171 3.868225 15 C 3.142630 2.732003 1.927621 2.632239 3.017683 16 C 2.780506 3.144378 2.781032 3.002764 2.681921 17 C 3.357359 3.343858 3.572416 4.558121 4.578944 18 H 4.128987 3.573938 2.410511 2.881440 3.481609 19 H 3.589875 4.106016 3.582667 3.428651 2.889148 20 H 2.965530 2.966547 3.647703 4.738002 4.746958 21 H 4.431953 4.415928 4.558790 5.539226 5.564144 22 O 3.029661 3.557343 3.676543 4.215218 3.849583 23 O 3.553643 2.988320 2.699897 3.823135 4.237078 6 7 8 9 10 6 C 0.000000 7 H 2.149593 0.000000 8 H 3.264345 2.917880 0.000000 9 H 3.771445 4.175410 2.562311 0.000000 10 H 3.420738 4.930482 3.600642 2.499988 0.000000 11 H 2.202718 4.296445 4.332801 4.320447 2.555058 12 H 1.086040 2.503929 4.205360 4.846057 4.319501 13 H 2.147546 1.769527 2.294395 4.220352 4.381604 14 H 3.303070 2.314783 1.769811 2.507331 4.293478 15 C 2.842616 3.390505 3.743975 2.406390 3.368219 16 C 2.041352 2.860655 4.200857 3.607675 3.902769 17 C 3.636799 2.813704 4.392190 4.047911 5.481688 18 H 3.664931 4.463838 4.470567 2.544828 3.297284 19 H 2.475719 3.708844 5.109719 4.393421 4.185861 20 H 3.680993 2.245852 3.889975 4.141962 5.716432 21 H 4.631141 3.799370 5.445528 4.918307 6.410899 22 O 2.783148 2.563121 4.641270 4.433651 5.185987 23 O 3.738614 3.436647 3.995186 2.896730 4.576665 11 12 13 14 15 11 H 0.000000 12 H 2.512343 0.000000 13 H 3.645091 2.588342 0.000000 14 H 4.940524 4.189861 2.892555 0.000000 15 C 3.929300 3.648479 4.204736 2.844198 0.000000 16 C 3.430660 2.489610 3.810958 3.410045 1.480069 17 C 5.513953 4.090288 4.396160 2.819564 2.326926 18 H 4.248698 4.450389 5.145501 3.713361 1.084733 19 H 3.324660 2.597074 4.510943 4.470348 2.271098 20 H 5.731639 4.151423 3.868894 2.266737 2.958659 21 H 6.450451 4.971856 5.451979 3.800408 3.100518 22 O 4.616780 2.960380 4.043499 3.460575 2.335229 23 O 5.218716 4.473853 4.628880 2.541253 1.421511 16 17 18 19 20 16 C 0.000000 17 C 2.319550 0.000000 18 H 2.255518 3.180527 0.000000 19 H 1.079130 3.196441 2.671086 0.000000 20 H 2.953292 1.098140 3.924022 3.925495 0.000000 21 H 3.089587 1.098340 3.734293 3.759826 1.861232 22 O 1.410071 1.448573 3.213090 2.048451 2.083351 23 O 2.331248 1.445006 2.046422 3.236260 2.083749 21 22 23 21 H 0.000000 22 O 2.066711 0.000000 23 O 2.064909 2.323995 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772564 -0.799890 1.425217 2 6 0 -0.748708 0.743819 1.446842 3 6 0 -0.948282 1.337068 0.064344 4 6 0 -2.020727 0.710627 -0.717562 5 6 0 -2.059638 -0.641935 -0.730707 6 6 0 -1.038610 -1.344055 0.040763 7 1 0 0.188294 -1.205141 1.800354 8 1 0 -1.543362 1.121530 2.119721 9 1 0 -0.861457 2.423173 0.020633 10 1 0 -2.697369 1.338245 -1.284089 11 1 0 -2.768443 -1.215614 -1.316862 12 1 0 -0.952426 -2.421225 -0.067682 13 1 0 -1.552007 -1.172849 2.118999 14 1 0 0.208448 1.108557 1.868279 15 6 0 0.602557 0.765333 -0.927492 16 6 0 0.609130 -0.713559 -0.986148 17 6 0 2.333413 -0.032141 0.407707 18 1 0 0.555999 1.382025 -1.818654 19 1 0 0.504946 -1.287509 -1.894030 20 1 0 2.102440 -0.074856 1.480432 21 1 0 3.400429 -0.028362 0.147298 22 8 0 1.723554 -1.168592 -0.251774 23 8 0 1.735830 1.153645 -0.162247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9091304 1.0949540 1.0220689 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.459934073680 -1.511573109830 2.693269464251 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.414852913711 1.405614131307 2.734134791875 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.791993173316 2.526692250955 0.121592192613 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -3.818620456385 1.342890220659 -1.355996009047 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.892151461444 -1.213081540786 -1.380836459064 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -1.962688100732 -2.539895956207 0.077030560673 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 0.355824437412 -2.277386423623 3.402175656564 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -2.916531379997 2.119384403191 4.005691822445 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.627917805012 4.579133260762 0.038990373618 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -5.097288586019 2.528916292445 -2.426576885933 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -5.231598738563 -2.297177806313 -2.488508880486 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -1.799823841361 -4.575452246580 -0.127900789808 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -2.932867844443 -2.216363552674 4.004327440177 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 0.393909758086 2.094869152497 3.530535304140 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 1.138667867198 1.446269827705 -1.752706216124 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 1.151089177569 -1.348431031786 -1.863549992175 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 41 - 44 4.409511758423 -0.060737465955 0.770454226779 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 45 - 45 1.050685939316 2.611648811623 -3.436758336159 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 46 - 46 0.954210004668 -2.433039355654 -3.579198333151 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 47 - 47 3.973036048390 -0.141457139665 2.797610692679 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 6.425879777471 -0.053596089529 0.278352534240 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O22 Shell 22 SP 6 bf 49 - 52 3.257045376714 -2.208318677338 -0.475784253063 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 53 - 56 3.280243434101 2.180073269482 -0.306602741564 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 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 382.9162073307 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=911121. 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) = -0.310135971180E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9992 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=1.22D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.79D-03 Max=2.18D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.72D-04 Max=5.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.48D-05 Max=9.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=2.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.53D-06 Max=4.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.68D-07 Max=9.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.30D-07 Max=1.27D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.97D-08 Max=1.88D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.02D-09 Max=2.95D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -- -1.15939 -1.08214 -1.05570 -0.96684 -0.94886 Alpha occ. eigenvalues -- -0.93314 -0.85892 -0.80177 -0.77146 -0.76887 Alpha occ. eigenvalues -- -0.65568 -0.64321 -0.62095 -0.61052 -0.56740 Alpha occ. eigenvalues -- -0.56419 -0.55831 -0.51516 -0.50647 -0.49697 Alpha occ. eigenvalues -- -0.49465 -0.49125 -0.46953 -0.46019 -0.43701 Alpha occ. eigenvalues -- -0.42255 -0.41958 -0.38868 -0.33143 -0.31548 Alpha virt. eigenvalues -- 0.01564 0.03832 0.06122 0.08327 0.08889 Alpha virt. eigenvalues -- 0.11699 0.14726 0.14923 0.14969 0.16422 Alpha virt. eigenvalues -- 0.17133 0.17308 0.18140 0.18250 0.18920 Alpha virt. eigenvalues -- 0.20068 0.20545 0.20918 0.21047 0.21672 Alpha virt. eigenvalues -- 0.22292 0.22796 0.22977 0.23462 0.23624 Alpha virt. eigenvalues -- 0.23762 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15939 -1.08214 -1.05570 -0.96684 -0.94886 1 1 C 1S 0.08326 0.32376 -0.03492 0.35941 -0.19778 2 1PX 0.01202 -0.02811 -0.00275 0.01162 -0.02982 3 1PY 0.01447 0.05500 0.01155 0.05492 -0.05005 4 1PZ -0.02321 -0.07791 0.01263 0.04059 -0.03462 5 2 C 1S 0.08494 0.32825 0.01156 0.33247 -0.24689 6 1PX 0.01236 -0.02829 0.00791 0.01056 -0.02554 7 1PY -0.01311 -0.04896 0.01617 -0.07241 0.02248 8 1PZ -0.02485 -0.08186 -0.00703 0.04901 -0.01539 9 3 C 1S 0.08415 0.34090 0.03397 -0.02399 -0.04959 10 1PX 0.02228 -0.05079 0.02450 0.02206 -0.11707 11 1PY -0.02889 -0.10265 0.00734 0.00279 -0.02390 12 1PZ 0.00240 0.01659 -0.00254 0.15290 -0.09490 13 4 C 1S 0.05218 0.36594 -0.00624 -0.22649 0.33892 14 1PX 0.02336 0.07985 0.00477 -0.00995 -0.04375 15 1PY -0.01190 -0.08470 0.01317 0.05470 -0.13058 16 1PZ 0.01341 0.06609 0.00076 0.03829 -0.03213 17 5 C 1S 0.05129 0.36336 -0.02818 -0.20568 0.38799 18 1PX 0.02299 0.08239 -0.00942 -0.00442 -0.02042 19 1PY 0.01108 0.08098 0.00500 -0.07115 0.09612 20 1PZ 0.01341 0.06729 -0.00575 0.04258 -0.01810 21 6 C 1S 0.07777 0.32979 -0.05580 0.03024 0.05365 22 1PX 0.01964 -0.04645 -0.01416 0.02802 -0.11923 23 1PY 0.02733 0.10630 -0.00144 -0.01044 0.02743 24 1PZ 0.00408 0.02018 0.00119 0.15200 -0.09680 25 7 H 1S 0.04593 0.11302 -0.02115 0.16988 -0.09426 26 8 H 1S 0.02677 0.12953 0.00326 0.14942 -0.10373 27 9 H 1S 0.02919 0.11096 0.02205 -0.01319 -0.03908 28 10 H 1S 0.01274 0.11022 -0.00063 -0.09607 0.14068 29 11 H 1S 0.01239 0.10889 -0.01029 -0.08638 0.16495 30 12 H 1S 0.02689 0.10474 -0.02793 0.01170 0.01042 31 13 H 1S 0.02621 0.12662 -0.01325 0.16217 -0.08182 32 14 H 1S 0.04628 0.11516 0.01462 0.15780 -0.11718 33 15 C 1S 0.27536 0.09099 0.15916 -0.31213 -0.27425 34 1PX 0.12806 -0.09868 0.12693 -0.00938 -0.02178 35 1PY -0.06838 -0.00988 0.09263 0.04692 0.02729 36 1PZ 0.09178 0.00452 0.08374 0.05014 0.01071 37 16 C 1S 0.27905 0.06720 -0.15666 -0.29867 -0.25089 38 1PX 0.13488 -0.10333 -0.11979 -0.01383 -0.03235 39 1PY 0.05857 0.02411 0.10487 -0.05803 -0.04242 40 1PZ 0.10110 -0.00455 -0.07701 0.04586 0.01119 41 17 C 1S 0.34166 -0.11558 0.01538 0.30997 0.35380 42 1PX -0.14499 0.01997 -0.00214 0.02719 0.04362 43 1PY 0.00288 0.00704 0.25587 0.00008 0.00727 44 1PZ -0.12628 0.04483 0.00595 0.04429 0.00752 45 18 H 1S 0.07550 0.04276 0.06192 -0.15093 -0.12064 46 19 H 1S 0.07434 0.03509 -0.06197 -0.14174 -0.10538 47 20 H 1S 0.11486 -0.02442 0.00490 0.16567 0.14627 48 21 H 1S 0.10330 -0.04596 0.00559 0.14325 0.17501 49 22 O 1S 0.48584 -0.17182 -0.61410 0.00657 0.02878 50 1PX -0.06454 -0.02574 0.06429 0.14213 0.16744 51 1PY 0.21070 -0.05441 -0.08172 0.03914 0.06090 52 1PZ -0.01155 -0.00687 0.02292 0.14363 0.13345 53 23 O 1S 0.46710 -0.12330 0.63390 0.01003 0.04951 54 1PX -0.06368 -0.03449 -0.06022 0.14692 0.18082 55 1PY -0.20593 0.04911 -0.09291 -0.05351 -0.07886 56 1PZ -0.02421 -0.00666 -0.02395 0.14234 0.13343 6 7 8 9 10 O O O O O Eigenvalues -- -0.93314 -0.85892 -0.80177 -0.77146 -0.76887 1 1 C 1S 0.26184 -0.03927 -0.15470 0.34089 -0.08447 2 1PX -0.02206 0.02813 0.01522 0.03427 -0.01920 3 1PY -0.14303 -0.01908 0.10301 -0.12399 -0.17504 4 1PZ -0.08196 -0.02085 0.00721 0.09296 -0.18784 5 2 C 1S -0.23803 -0.06787 0.18292 -0.25560 -0.22737 6 1PX 0.01650 0.03029 -0.01104 -0.02749 -0.02896 7 1PY -0.15087 0.00230 0.08033 -0.19656 0.10479 8 1PZ 0.07882 -0.01792 0.02287 0.00822 -0.20433 9 3 C 1S -0.44312 0.00841 0.01103 -0.02712 0.38724 10 1PX 0.04449 0.05857 -0.06046 -0.16203 -0.04011 11 1PY -0.02935 -0.00791 -0.01558 -0.02408 0.11845 12 1PZ -0.02170 -0.04620 0.11824 -0.21279 -0.07277 13 4 C 1S -0.23287 -0.09769 0.01531 0.34306 -0.07019 14 1PX -0.07032 0.04978 -0.01869 -0.03672 0.18279 15 1PY -0.15094 0.03137 -0.01068 0.15802 0.24505 16 1PZ -0.05445 -0.00433 0.01507 -0.04663 0.12354 17 5 C 1S 0.19116 -0.09118 0.00577 -0.25253 -0.22955 18 1PX 0.06779 0.04783 -0.00250 -0.04946 0.16991 19 1PY -0.16887 -0.03945 0.01894 0.27010 -0.14432 20 1PZ 0.05398 -0.00109 -0.02858 -0.01952 0.12490 21 6 C 1S 0.44393 0.02614 -0.07242 -0.17670 0.34602 22 1PX -0.02527 0.05100 0.04697 0.15755 0.05249 23 1PY -0.02771 0.00019 0.00962 0.02706 -0.11887 24 1PZ 0.02799 -0.02899 -0.10872 0.22875 0.02523 25 7 H 1S 0.11919 0.00250 -0.08265 0.21268 -0.04709 26 8 H 1S -0.11540 -0.04808 0.10953 -0.13841 -0.14284 27 9 H 1S -0.21902 0.00210 -0.01232 -0.03054 0.24943 28 10 H 1S -0.11546 -0.05114 0.00534 0.23911 -0.05149 29 11 H 1S 0.09658 -0.04750 0.00668 -0.17561 -0.16327 30 12 H 1S 0.22009 0.01489 -0.02777 -0.10352 0.23365 31 13 H 1S 0.12460 -0.03228 -0.09184 0.19686 -0.06570 32 14 H 1S -0.11049 -0.01322 0.09768 -0.16298 -0.14036 33 15 C 1S -0.05947 0.28810 -0.32952 -0.05146 -0.11518 34 1PX 0.06948 -0.11968 -0.04496 -0.01497 -0.09629 35 1PY -0.07005 -0.18941 -0.22059 -0.06124 0.06651 36 1PZ -0.01723 -0.11903 0.02781 -0.03296 0.06769 37 16 C 1S 0.13933 0.27596 0.36298 0.08497 -0.02658 38 1PX -0.04504 -0.12267 0.04543 0.05082 -0.05605 39 1PY -0.05692 0.20499 -0.19417 -0.01852 -0.12357 40 1PZ 0.00267 -0.10099 -0.06085 -0.00925 0.05554 41 17 C 1S -0.06546 0.40593 0.00973 -0.00644 0.01711 42 1PX -0.00888 0.08832 0.00435 -0.00170 0.01156 43 1PY 0.06834 -0.01299 0.27709 0.08329 0.04914 44 1PZ -0.00436 0.09062 0.01320 -0.00172 0.01477 45 18 H 1S -0.04570 0.13470 -0.23476 -0.02617 -0.05683 46 19 H 1S 0.08416 0.12664 0.25327 0.04292 0.00451 47 20 H 1S -0.03094 0.22116 0.00569 -0.00324 0.00601 48 21 H 1S -0.03255 0.21832 0.00563 -0.00373 0.01309 49 22 O 1S -0.08407 -0.36294 -0.12394 -0.04944 0.04951 50 1PX -0.08863 0.07193 -0.28627 -0.09677 -0.03565 51 1PY -0.03188 0.16211 -0.04798 -0.00598 -0.06083 52 1PZ -0.05591 0.07596 -0.25335 -0.07250 0.00518 53 23 O 1S 0.09242 -0.37780 0.08803 0.02462 0.08297 54 1PX 0.02987 0.06142 0.28196 0.09300 0.06966 55 1PY -0.01154 -0.16305 -0.08488 -0.03183 0.03339 56 1PZ 0.00059 0.05319 0.23959 0.04377 0.09059 11 12 13 14 15 O O O O O Eigenvalues -- -0.65568 -0.64321 -0.62095 -0.61052 -0.56740 1 1 C 1S 0.03787 -0.00245 -0.01479 0.16858 0.06507 2 1PX -0.08821 0.19608 -0.06905 -0.03446 0.02558 3 1PY -0.03305 -0.10548 -0.12212 -0.07859 -0.03577 4 1PZ 0.11228 0.11173 0.07130 0.17725 0.08496 5 2 C 1S 0.04426 -0.01791 0.03287 -0.16338 -0.06661 6 1PX -0.08854 0.20178 -0.07266 0.00556 -0.02302 7 1PY 0.03631 0.08942 0.14087 -0.05329 -0.01122 8 1PZ 0.11932 0.10368 0.11783 -0.15247 -0.11096 9 3 C 1S 0.00147 0.00493 0.01878 0.24251 0.10153 10 1PX -0.04843 0.12399 -0.07494 0.12837 -0.02532 11 1PY 0.13033 0.20641 0.21495 0.17795 0.06914 12 1PZ -0.01514 -0.04617 0.05094 -0.01548 0.07404 13 4 C 1S 0.00368 0.03205 0.05519 -0.22672 -0.03874 14 1PX -0.05299 -0.15704 -0.19501 0.11558 0.01527 15 1PY 0.08959 0.08232 0.21757 -0.12603 -0.02341 16 1PZ -0.04324 -0.19222 -0.09959 0.07698 0.04811 17 5 C 1S 0.00599 0.05267 -0.01176 0.22866 0.03865 18 1PX -0.05635 -0.16979 -0.16766 -0.16436 -0.03816 19 1PY -0.08663 -0.08236 -0.16254 -0.16182 -0.01591 20 1PZ -0.04403 -0.20092 -0.08307 -0.09545 -0.04962 21 6 C 1S 0.00820 -0.01343 0.08678 -0.23106 -0.09610 22 1PX -0.05072 0.09775 -0.03650 -0.14188 0.02816 23 1PY -0.11969 -0.20073 -0.25723 0.13866 0.06102 24 1PZ -0.01753 -0.05340 0.03243 0.03080 -0.03777 25 7 H 1S -0.00940 0.17766 -0.01014 0.11339 0.07520 26 8 H 1S 0.11614 -0.03869 0.13156 -0.15291 -0.07032 27 9 H 1S 0.08574 0.14688 0.14228 0.24853 0.09431 28 10 H 1S 0.07069 0.17365 0.22443 -0.23812 -0.05479 29 11 H 1S 0.07111 0.19489 0.15195 0.27805 0.06312 30 12 H 1S 0.08193 0.13387 0.20489 -0.22103 -0.08539 31 13 H 1S 0.11002 -0.01952 0.08451 0.18715 0.06442 32 14 H 1S -0.00158 0.16809 0.02433 -0.12402 -0.07827 33 15 C 1S 0.04209 0.03303 -0.04704 0.02747 -0.20301 34 1PX 0.01733 -0.03557 0.14033 -0.11506 0.15323 35 1PY 0.18648 0.14615 -0.14837 0.00707 -0.11169 36 1PZ -0.29145 0.05859 0.03852 -0.00911 0.28184 37 16 C 1S 0.04114 0.03375 -0.03777 -0.04346 0.20341 38 1PX 0.00925 -0.02666 0.11480 0.13883 -0.15447 39 1PY -0.16419 -0.15044 0.14448 0.03896 -0.09231 40 1PZ -0.30027 0.04374 0.05885 0.03229 -0.28391 41 17 C 1S 0.07214 0.06342 -0.04752 -0.00719 0.00080 42 1PX 0.36589 -0.08570 -0.10831 -0.00306 0.00104 43 1PY 0.00054 -0.00672 -0.00303 0.15612 -0.32549 44 1PZ -0.10733 0.37465 -0.29274 -0.05685 -0.02449 45 18 H 1S 0.24237 0.04960 -0.10696 0.02848 -0.32466 46 19 H 1S 0.23709 0.05559 -0.11118 -0.06826 0.32655 47 20 H 1S -0.07358 0.29904 -0.20618 -0.04606 -0.00773 48 21 H 1S 0.28236 -0.07301 -0.05560 0.00245 0.00451 49 22 O 1S 0.11998 0.01110 -0.15245 0.00436 -0.08210 50 1PX 0.21423 -0.20346 0.03330 -0.09605 0.28069 51 1PY -0.18246 -0.14456 0.30025 0.00950 0.13068 52 1PZ -0.17663 0.09679 -0.05913 -0.15553 0.15123 53 23 O 1S 0.11895 0.00947 -0.14606 -0.04751 0.07833 54 1PX 0.21157 -0.19255 0.01510 0.12396 -0.27831 55 1PY 0.19207 0.13367 -0.28006 -0.09200 0.13130 56 1PZ -0.16659 0.12331 -0.10919 0.11799 -0.15021 16 17 18 19 20 O O O O O Eigenvalues -- -0.56419 -0.55831 -0.51516 -0.50647 -0.49697 1 1 C 1S 0.01774 0.01462 -0.00194 0.05925 0.00031 2 1PX 0.29591 0.26379 -0.14836 -0.10025 0.23945 3 1PY 0.02397 -0.02565 -0.25743 0.27849 0.02410 4 1PZ -0.00085 -0.21293 -0.24464 -0.25180 -0.02294 5 2 C 1S 0.02435 0.02039 -0.00043 0.06045 0.01278 6 1PX 0.29427 0.26916 -0.13758 -0.09277 -0.17863 7 1PY -0.03232 0.02478 0.26963 -0.26848 -0.01730 8 1PZ -0.00063 -0.20417 -0.22312 -0.25851 -0.04602 9 3 C 1S 0.00958 0.02629 0.00273 0.00373 0.03722 10 1PX 0.12683 0.14952 0.12396 0.01626 -0.18335 11 1PY -0.00652 -0.02954 0.04360 -0.12518 -0.02910 12 1PZ -0.07622 0.13344 0.34639 0.08924 0.06621 13 4 C 1S -0.00495 0.01171 -0.03054 -0.04149 -0.02711 14 1PX 0.04081 -0.09240 -0.24475 -0.19245 0.07413 15 1PY -0.00404 -0.13171 -0.27112 0.34626 -0.00017 16 1PZ -0.12817 -0.05540 -0.01111 -0.09561 0.12325 17 5 C 1S -0.00642 0.00393 -0.02303 -0.04392 0.02896 18 1PX 0.03291 -0.07758 -0.23339 -0.20996 -0.08905 19 1PY 0.00313 0.14197 0.28086 -0.33135 -0.04040 20 1PZ -0.13447 -0.04904 -0.00924 -0.09635 -0.09305 21 6 C 1S 0.00588 0.03311 0.00741 0.00569 -0.03667 22 1PX 0.12705 0.15068 0.12902 0.00484 0.13534 23 1PY -0.02758 0.00615 -0.04457 0.11454 -0.01979 24 1PZ -0.07879 0.12718 0.35417 0.10264 -0.04113 25 7 H 1S 0.16797 0.10973 -0.08352 -0.17059 0.15239 26 8 H 1S -0.14314 -0.20726 0.03973 -0.10247 0.07466 27 9 H 1S 0.00964 -0.00104 0.03209 -0.09385 -0.01401 28 10 H 1S 0.02465 0.01279 -0.01788 0.25571 -0.10090 29 11 H 1S 0.03132 0.00283 -0.00818 0.25031 0.11718 30 12 H 1S 0.03502 0.01388 0.01944 -0.08986 0.00619 31 13 H 1S -0.14230 -0.21130 0.02620 -0.10238 -0.14121 32 14 H 1S 0.16893 0.11116 -0.08103 -0.16421 -0.13403 33 15 C 1S 0.00969 -0.02234 0.03079 0.04856 -0.08971 34 1PX -0.25161 0.11137 -0.03103 -0.06269 0.05402 35 1PY -0.12243 0.06373 -0.02517 -0.11049 0.03672 36 1PZ -0.10133 0.15194 -0.14711 0.03296 -0.25228 37 16 C 1S 0.00760 -0.03434 0.02042 0.04045 0.06379 38 1PX -0.24357 0.12499 -0.03571 -0.05939 -0.00240 39 1PY 0.12786 -0.06855 0.03917 0.10706 -0.02433 40 1PZ -0.10489 0.15018 -0.12780 0.02705 0.17546 41 17 C 1S -0.13667 0.04694 -0.01552 -0.01452 0.00241 42 1PX -0.12496 0.36363 -0.14313 0.07412 -0.03904 43 1PY 0.01548 0.01212 0.01164 0.00436 -0.16892 44 1PZ -0.28685 -0.15548 0.05350 0.06857 0.00368 45 18 H 1S 0.02557 -0.08056 0.09594 -0.03724 0.11940 46 19 H 1S 0.03864 -0.09338 0.07565 -0.03205 -0.06446 47 20 H 1S -0.23722 -0.11932 0.04032 0.01593 0.01873 48 21 H 1S -0.11438 0.30869 -0.12601 0.03735 -0.03061 49 22 O 1S 0.12067 -0.08041 0.04485 0.06282 -0.14407 50 1PX 0.30354 -0.07520 0.08098 0.02522 -0.28583 51 1PY -0.01241 0.02085 -0.04355 -0.12743 0.32558 52 1PZ 0.17990 -0.25867 0.10313 0.04823 0.26596 53 23 O 1S 0.11243 -0.08340 0.03109 0.05222 0.13001 54 1PX 0.29934 -0.07099 0.09462 0.01288 0.30240 55 1PY -0.01451 -0.00579 0.00925 0.09755 0.30558 56 1PZ 0.18711 -0.24118 0.10968 0.06962 -0.26768 21 22 23 24 25 O O O O O Eigenvalues -- -0.49465 -0.49125 -0.46953 -0.46019 -0.43701 1 1 C 1S 0.04482 0.00508 -0.01900 -0.02869 -0.01676 2 1PX 0.02637 -0.16785 -0.20967 0.15088 -0.25151 3 1PY 0.12823 -0.07747 0.02519 -0.23680 0.01241 4 1PZ -0.22447 -0.06234 0.07520 0.01681 0.30231 5 2 C 1S 0.00042 -0.04202 0.02879 -0.02653 0.01723 6 1PX 0.20362 0.01777 0.17235 0.21346 0.25788 7 1PY -0.10901 0.10069 -0.03756 0.23008 0.01761 8 1PZ 0.01781 0.22562 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C -0.174496 6 C -0.084501 7 H 0.141726 8 H 0.135767 9 H 0.127356 10 H 0.143909 11 H 0.143087 12 H 0.128207 13 H 0.135999 14 H 0.141863 15 C 0.052965 16 C 0.033474 17 C 0.215759 18 H 0.146376 19 H 0.150108 20 H 0.119895 21 H 0.131084 22 O -0.442703 23 O -0.456080 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015021 2 C 0.012993 3 C 0.053716 4 C -0.044905 5 C -0.031409 6 C 0.043706 15 C 0.199341 16 C 0.183582 17 C 0.466738 22 O -0.442703 23 O -0.456080 APT charges: 1 1 C -0.262703 2 C -0.264638 3 C -0.073640 4 C -0.188814 5 C -0.174496 6 C -0.084501 7 H 0.141726 8 H 0.135767 9 H 0.127356 10 H 0.143909 11 H 0.143087 12 H 0.128207 13 H 0.135999 14 H 0.141863 15 C 0.052965 16 C 0.033474 17 C 0.215759 18 H 0.146376 19 H 0.150108 20 H 0.119895 21 H 0.131084 22 O -0.442703 23 O -0.456080 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015021 2 C 0.012993 3 C 0.053716 4 C -0.044905 5 C -0.031409 6 C 0.043706 15 C 0.199341 16 C 0.183582 17 C 0.466738 22 O -0.442703 23 O -0.456080 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7521 Y= -0.0166 Z= 0.2954 Tot= 0.8082 N-N= 3.829162073307D+02 E-N=-6.897720407309D+02 KE=-3.748979207349D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159389 -1.017927 2 O -1.082143 -1.111362 3 O -1.055699 -0.868539 4 O -0.966841 -0.982245 5 O -0.948863 -0.948779 6 O -0.933139 -0.972514 7 O -0.858917 -0.805650 8 O -0.801775 -0.742908 9 O -0.771461 -0.801135 10 O -0.768867 -0.791724 11 O -0.655681 -0.622310 12 O -0.643213 -0.631555 13 O -0.620948 -0.593435 14 O -0.610516 -0.648896 15 O -0.567395 -0.539216 16 O -0.564194 -0.516401 17 O -0.558308 -0.542180 18 O -0.515155 -0.492505 19 O -0.506472 -0.518317 20 O -0.496970 -0.415266 21 O -0.494649 -0.502281 22 O -0.491255 -0.481740 23 O -0.469528 -0.385561 24 O -0.460187 -0.460263 25 O -0.437010 -0.423217 26 O -0.422549 -0.440555 27 O -0.419583 -0.435357 28 O -0.388683 -0.373829 29 O -0.331433 -0.349489 30 O -0.315480 -0.329740 31 V 0.015642 -0.292559 32 V 0.038316 -0.286284 33 V 0.061221 -0.194349 34 V 0.083275 -0.153362 35 V 0.088891 -0.257241 36 V 0.116990 -0.133361 37 V 0.147264 -0.223396 38 V 0.149227 -0.222291 39 V 0.149692 -0.220280 40 V 0.164222 -0.097074 41 V 0.171326 -0.228557 42 V 0.173084 -0.187016 43 V 0.181401 -0.273354 44 V 0.182496 -0.222928 45 V 0.189201 -0.245484 46 V 0.200676 -0.274732 47 V 0.205452 -0.264622 48 V 0.209183 -0.255588 49 V 0.210465 -0.251712 50 V 0.216717 -0.265577 51 V 0.222923 -0.251597 52 V 0.227963 -0.256359 53 V 0.229767 -0.240907 54 V 0.234621 -0.245435 55 V 0.236237 -0.263128 56 V 0.237623 -0.247692 Total kinetic energy from orbitals=-3.748979207349D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.484 0.605 67.679 -1.739 -0.525 45.439 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 0.000015552 0.000003652 -0.000000317 2 6 -0.000006777 -0.000004533 0.000028592 3 6 0.049704798 -0.018344024 -0.031808672 4 6 0.000011486 0.000032366 0.000031316 5 6 -0.000007023 -0.000007511 -0.000020161 6 6 0.049727649 0.019016598 -0.030994681 7 1 0.000001084 0.000001430 0.000002829 8 1 0.000005280 0.000005340 -0.000009652 9 1 0.000001886 0.000009996 -0.000005210 10 1 -0.000003683 -0.000002191 -0.000006572 11 1 -0.000000614 -0.000001174 -0.000002046 12 1 0.000011655 -0.000004287 -0.000006940 13 1 -0.000003317 -0.000003510 0.000003955 14 1 0.000001859 -0.000003377 0.000000596 15 6 -0.049756142 0.018321379 0.031752130 16 6 -0.049732018 -0.019019979 0.031000964 17 6 0.000011186 -0.000066574 0.000005752 18 1 0.000023834 -0.000008059 0.000002963 19 1 -0.000009531 -0.000001282 0.000002110 20 1 -0.000002215 0.000010869 -0.000000334 21 1 0.000003297 -0.000000769 -0.000007417 22 8 0.000012721 0.000017838 0.000018709 23 8 -0.000010966 0.000047803 0.000012084 ------------------------------------------------------------------- Cartesian Forces: Max 0.049756142 RMS 0.014856635 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060382586 RMS 0.006884662 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 --- -0.02398 0.00046 0.00237 0.00319 0.00334 Eigenvalues --- 0.01080 0.01273 0.01651 0.01674 0.02105 Eigenvalues --- 0.02334 0.02443 0.02885 0.02992 0.03132 Eigenvalues --- 0.03304 0.03601 0.03835 0.04214 0.04254 Eigenvalues --- 0.04643 0.05540 0.05689 0.06122 0.06466 Eigenvalues --- 0.06691 0.06835 0.07030 0.07083 0.07704 Eigenvalues --- 0.08247 0.08612 0.09011 0.09092 0.10112 Eigenvalues --- 0.10169 0.10465 0.12442 0.14774 0.19431 Eigenvalues --- 0.23605 0.24136 0.24289 0.25131 0.25237 Eigenvalues --- 0.25274 0.25898 0.26196 0.26333 0.26580 Eigenvalues --- 0.26898 0.27468 0.28904 0.31605 0.31920 Eigenvalues --- 0.32081 0.33217 0.33507 0.34839 0.36204 Eigenvalues --- 0.43361 0.46493 0.62002 Eigenvectors required to have negative eigenvalues: R16 R10 D69 D50 D76 1 -0.64891 -0.42749 0.15591 0.14606 -0.14375 D67 D47 D10 D29 D73 1 -0.13352 0.13306 -0.12799 -0.12277 0.11740 RFO step: Lambda0=5.548634786D-02 Lambda=-3.09505232D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.03796032 RMS(Int)= 0.00215606 Iteration 2 RMS(Cart)= 0.00262578 RMS(Int)= 0.00106377 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00106377 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91782 -0.00222 0.00000 -0.00276 -0.00250 2.91533 R2 2.85568 -0.00084 0.00000 -0.01497 -0.01424 2.84144 R3 2.09428 0.00000 0.00000 0.00150 0.00150 2.09578 R4 2.09407 0.00001 0.00000 0.00318 0.00318 2.09726 R5 2.86783 -0.00080 0.00000 -0.00442 -0.00493 2.86290 R6 2.09317 -0.00001 0.00000 0.00146 0.00146 2.09463 R7 2.09307 0.00000 0.00000 0.00109 0.00109 2.09417 R8 2.77342 -0.00109 0.00000 -0.02523 -0.02508 2.74835 R9 2.06065 0.00001 0.00000 0.00164 0.00164 2.06229 R10 3.64268 -0.06038 0.00000 -0.02323 -0.02296 3.61972 R11 2.55715 -0.00241 0.00000 0.01107 0.01170 2.56885 R12 2.04641 0.00000 0.00000 0.00151 0.00151 2.04792 R13 2.75838 -0.00112 0.00000 -0.04007 -0.03963 2.71875 R14 2.04849 0.00000 0.00000 0.00379 0.00379 2.05228 R15 2.05232 0.00001 0.00000 -0.00576 -0.00576 2.04656 R16 3.85760 -0.06021 0.00000 0.21357 0.21276 4.07036 R17 2.79693 0.00446 0.00000 -0.03179 -0.03200 2.76493 R18 2.04985 -0.00001 0.00000 -0.00272 -0.00272 2.04712 R19 2.68627 -0.00004 0.00000 0.00446 0.00447 2.69074 R20 2.03926 0.00000 0.00000 -0.01259 -0.01259 2.02668 R21 2.66465 -0.00005 0.00000 -0.01657 -0.01620 2.64845 R22 2.07518 0.00000 0.00000 -0.00013 -0.00013 2.07506 R23 2.07556 0.00000 0.00000 -0.00061 -0.00061 2.07495 R24 2.73741 0.00013 0.00000 0.00708 0.00663 2.74404 R25 2.73067 0.00019 0.00000 0.00110 0.00053 2.73119 A1 1.95581 -0.00121 0.00000 0.00792 0.00816 1.96397 A2 1.92565 -0.00059 0.00000 -0.00264 -0.00260 1.92305 A3 1.91621 0.00132 0.00000 -0.00055 -0.00076 1.91546 A4 1.90824 0.00041 0.00000 0.00407 0.00382 1.91206 A5 1.90557 0.00034 0.00000 -0.00686 -0.00676 1.89881 A6 1.84922 -0.00019 0.00000 -0.00259 -0.00255 1.84667 A7 1.95632 -0.00137 0.00000 0.00640 0.00535 1.96166 A8 1.91596 0.00135 0.00000 -0.00084 -0.00073 1.91523 A9 1.92614 -0.00053 0.00000 -0.00052 -0.00002 1.92612 A10 1.90261 0.00038 0.00000 -0.00232 -0.00216 1.90044 A11 1.90873 0.00046 0.00000 -0.00032 0.00015 1.90888 A12 1.85098 -0.00021 0.00000 -0.00296 -0.00312 1.84786 A13 1.99828 0.00214 0.00000 0.03522 0.03304 2.03131 A14 1.99918 -0.00091 0.00000 0.00283 0.00211 2.00129 A15 1.82037 -0.00126 0.00000 -0.01841 -0.01742 1.80294 A16 2.05101 -0.00087 0.00000 0.01344 0.01280 2.06380 A17 1.75908 -0.00117 0.00000 -0.01924 -0.01826 1.74082 A18 1.78312 0.00190 0.00000 -0.03579 -0.03645 1.74667 A19 2.04073 -0.00126 0.00000 0.00736 0.00677 2.04750 A20 2.08051 0.00065 0.00000 0.00545 0.00551 2.08602 A21 2.16066 0.00056 0.00000 -0.01438 -0.01431 2.14635 A22 2.04378 -0.00128 0.00000 0.01186 0.01155 2.05533 A23 2.15679 0.00057 0.00000 -0.01896 -0.01898 2.13781 A24 2.08128 0.00065 0.00000 0.00562 0.00553 2.08681 A25 2.01989 0.00214 0.00000 0.05095 0.04651 2.06640 A26 2.02046 -0.00096 0.00000 0.01531 0.01082 2.03128 A27 1.77986 -0.00129 0.00000 -0.06020 -0.05878 1.72108 A28 2.07124 -0.00089 0.00000 0.02517 0.02114 2.09239 A29 1.72154 -0.00122 0.00000 -0.06002 -0.05845 1.66309 A30 1.76405 0.00200 0.00000 -0.03087 -0.03043 1.73362 A31 1.89687 0.00306 0.00000 0.01831 0.01765 1.91452 A32 1.79216 -0.00132 0.00000 -0.05808 -0.05786 1.73430 A33 1.85812 -0.00111 0.00000 -0.02245 -0.02240 1.83572 A34 2.13613 -0.00058 0.00000 0.03710 0.03701 2.17314 A35 1.86580 -0.00073 0.00000 0.00037 0.00096 1.86676 A36 1.89777 0.00061 0.00000 0.01533 0.01359 1.91136 A37 1.85990 0.00320 0.00000 -0.01864 -0.01905 1.84086 A38 1.75282 -0.00140 0.00000 -0.09355 -0.09050 1.66232 A39 1.85071 -0.00122 0.00000 -0.03016 -0.02982 1.82089 A40 2.17045 -0.00054 0.00000 0.07056 0.06671 2.23716 A41 1.88107 -0.00071 0.00000 0.01498 0.01369 1.89475 A42 1.92072 0.00062 0.00000 0.02935 0.02337 1.94409 A43 2.02203 0.00001 0.00000 0.00142 0.00141 2.02344 A44 1.90250 0.00032 0.00000 -0.00362 -0.00357 1.89894 A45 1.90735 0.00030 0.00000 0.00031 0.00041 1.90776 A46 1.87943 -0.00046 0.00000 0.00073 0.00090 1.88033 A47 1.88117 -0.00046 0.00000 0.00256 0.00268 1.88385 A48 1.86515 0.00032 0.00000 -0.00158 -0.00209 1.86306 A49 1.89301 0.00046 0.00000 -0.00435 -0.00357 1.88944 A50 1.89427 0.00046 0.00000 -0.00434 -0.00444 1.88983 D1 -0.03601 0.00001 0.00000 -0.01944 -0.01901 -0.05502 D2 2.08106 0.00051 0.00000 -0.01870 -0.01868 2.06238 D3 -2.16805 0.00074 0.00000 -0.02310 -0.02292 -2.19098 D4 2.09471 -0.00072 0.00000 -0.01062 -0.01028 2.08442 D5 -2.07140 -0.00022 0.00000 -0.00988 -0.00996 -2.08136 D6 -0.03733 0.00001 0.00000 -0.01428 -0.01420 -0.05154 D7 -2.15669 -0.00052 0.00000 -0.01565 -0.01535 -2.17204 D8 -0.03961 -0.00002 0.00000 -0.01491 -0.01503 -0.05464 D9 1.99446 0.00021 0.00000 -0.01931 -0.01927 1.97519 D10 -0.72350 -0.00105 0.00000 0.08766 0.08883 -0.63466 D11 3.02041 -0.00120 0.00000 -0.06328 -0.06344 2.95697 D12 1.12346 -0.00243 0.00000 0.00209 0.00162 1.12508 D13 -2.86412 0.00024 0.00000 0.08279 0.08385 -2.78027 D14 0.87978 0.00009 0.00000 -0.06814 -0.06843 0.81136 D15 -1.01717 -0.00115 0.00000 -0.00278 -0.00336 -1.02053 D16 1.40328 0.00005 0.00000 0.08745 0.08855 1.49183 D17 -1.13600 -0.00010 0.00000 -0.06349 -0.06373 -1.19973 D18 -3.03295 -0.00133 0.00000 0.00188 0.00133 -3.03161 D19 0.77673 0.00111 0.00000 -0.05409 -0.05439 0.72234 D20 -3.06287 0.00118 0.00000 0.01600 0.01556 -3.04731 D21 -1.12865 0.00229 0.00000 -0.03598 -0.03644 -1.16509 D22 -1.34801 0.00004 0.00000 -0.05563 -0.05548 -1.40350 D23 1.09558 0.00012 0.00000 0.01447 0.01447 1.11005 D24 3.02980 0.00123 0.00000 -0.03751 -0.03753 2.99226 D25 2.91866 -0.00017 0.00000 -0.05063 -0.05065 2.86801 D26 -0.92093 -0.00009 0.00000 0.01946 0.01930 -0.90163 D27 1.01328 0.00102 0.00000 -0.03252 -0.03270 0.98059 D28 -0.79905 -0.00106 0.00000 0.05887 0.05905 -0.73999 D29 2.39496 0.00007 0.00000 0.09143 0.09145 2.48642 D30 3.06226 -0.00118 0.00000 -0.00936 -0.00946 3.05280 D31 -0.02692 -0.00005 0.00000 0.02319 0.02294 -0.00398 D32 1.14334 -0.00238 0.00000 0.04008 0.04050 1.18384 D33 -1.94584 -0.00124 0.00000 0.07263 0.07290 -1.87294 D34 1.07809 0.00067 0.00000 0.01189 0.01133 1.08942 D35 -2.91913 0.00092 0.00000 0.03026 0.02897 -2.89016 D36 -0.92611 0.00061 0.00000 0.01406 0.01339 -0.91271 D37 -0.99804 -0.00075 0.00000 -0.01236 -0.01148 -1.00952 D38 1.28793 -0.00049 0.00000 0.00601 0.00616 1.29409 D39 -3.00223 -0.00080 0.00000 -0.01018 -0.00942 -3.01165 D40 -3.11821 -0.00004 0.00000 -0.00708 -0.00689 -3.12510 D41 -0.83224 0.00021 0.00000 0.01129 0.01075 -0.82149 D42 1.16078 -0.00010 0.00000 -0.00491 -0.00483 1.15595 D43 0.00755 -0.00001 0.00000 0.01683 0.01637 0.02393 D44 -3.07805 0.00120 0.00000 0.04772 0.04708 -3.03097 D45 3.09409 -0.00120 0.00000 -0.01666 -0.01656 3.07753 D46 0.00848 0.00001 0.00000 0.01423 0.01415 0.02264 D47 0.77724 0.00101 0.00000 -0.09023 -0.09146 0.68578 D48 -2.98498 0.00118 0.00000 0.06215 0.06301 -2.92196 D49 -1.10479 0.00250 0.00000 -0.00349 -0.00302 -1.10782 D50 -2.41781 -0.00014 0.00000 -0.12057 -0.12207 -2.53988 D51 0.10315 0.00003 0.00000 0.03181 0.03240 0.13556 D52 1.98334 0.00135 0.00000 -0.03382 -0.03363 1.94971 D53 -1.06473 -0.00076 0.00000 -0.01155 -0.01190 -1.07663 D54 2.93556 -0.00096 0.00000 -0.03223 -0.03331 2.90225 D55 0.93614 -0.00068 0.00000 -0.01680 -0.01775 0.91839 D56 1.00801 0.00074 0.00000 0.00562 0.00636 1.01437 D57 -1.27489 0.00054 0.00000 -0.01506 -0.01505 -1.28994 D58 3.00888 0.00083 0.00000 0.00036 0.00050 3.00938 D59 3.13064 0.00000 0.00000 0.00371 0.00407 3.13471 D60 0.84774 -0.00020 0.00000 -0.01697 -0.01734 0.83040 D61 -1.15167 0.00009 0.00000 -0.00154 -0.00179 -1.15346 D62 -0.00812 -0.00005 0.00000 0.00287 0.00289 -0.00523 D63 2.00951 0.00055 0.00000 -0.09647 -0.09881 1.91070 D64 -1.98832 0.00015 0.00000 0.03948 0.03989 -1.94843 D65 -2.08987 -0.00057 0.00000 0.03971 0.04043 -2.04944 D66 -0.07224 0.00003 0.00000 -0.05963 -0.06127 -0.13351 D67 2.21312 -0.00037 0.00000 0.07632 0.07743 2.29055 D68 1.99107 -0.00022 0.00000 -0.01410 -0.01412 1.97695 D69 -2.27449 0.00037 0.00000 -0.11344 -0.11582 -2.39031 D70 0.01087 -0.00002 0.00000 0.02250 0.02289 0.03376 D71 1.88739 0.00216 0.00000 0.00559 0.00506 1.89245 D72 -0.13778 -0.00046 0.00000 -0.00479 -0.00484 -0.14262 D73 -2.47598 0.00039 0.00000 -0.06460 -0.06528 -2.54126 D74 -1.86647 -0.00226 0.00000 -0.00275 -0.00222 -1.86869 D75 0.11987 0.00050 0.00000 -0.03167 -0.03203 0.08784 D76 2.53555 -0.00034 0.00000 0.10631 0.10541 2.64096 D77 1.85556 -0.00019 0.00000 0.02709 0.02700 1.88256 D78 -2.22093 -0.00028 0.00000 0.02698 0.02703 -2.19389 D79 -0.20384 -0.00088 0.00000 0.02950 0.02953 -0.17431 D80 -1.84530 0.00017 0.00000 -0.01019 -0.01017 -1.85548 D81 2.22684 0.00028 0.00000 -0.01390 -0.01403 2.21281 D82 0.21092 0.00088 0.00000 -0.01520 -0.01533 0.19559 Item Value Threshold Converged? Maximum Force 0.060383 0.000450 NO RMS Force 0.006885 0.000300 NO Maximum Displacement 0.137341 0.001800 NO RMS Displacement 0.037641 0.001200 NO Predicted change in Energy= 1.195841D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763543 -0.810821 1.428927 2 6 0 -0.714634 0.731093 1.439147 3 6 0 -0.953333 1.325262 0.066139 4 6 0 -1.998452 0.705859 -0.733382 5 6 0 -2.060877 -0.652083 -0.734405 6 6 0 -1.111288 -1.367196 0.075998 7 1 0 0.208941 -1.226711 1.762515 8 1 0 -1.478993 1.125177 2.138483 9 1 0 -0.835395 2.408837 0.012032 10 1 0 -2.632974 1.325981 -1.355684 11 1 0 -2.739969 -1.204320 -1.377295 12 1 0 -0.990911 -2.436045 -0.050260 13 1 0 -1.513332 -1.167101 2.165528 14 1 0 0.261738 1.083287 1.827389 15 6 0 0.587060 0.770412 -0.928028 16 6 0 0.623326 -0.690159 -1.006685 17 6 0 2.309316 -0.012802 0.423864 18 1 0 0.491803 1.428930 -1.782897 19 1 0 0.453097 -1.312335 -1.863488 20 1 0 2.071452 -0.067269 1.494478 21 1 0 3.377334 -0.000432 0.169254 22 8 0 1.707649 -1.151018 -0.247704 23 8 0 1.703432 1.171746 -0.140584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542724 0.000000 3 C 2.540878 1.514980 0.000000 4 C 2.915630 2.523630 1.454362 0.000000 5 C 2.527504 2.906867 2.403626 1.359376 0.000000 6 C 1.503627 2.533442 2.697105 2.395769 1.438700 7 H 1.109040 2.188733 3.277367 3.851871 3.422992 8 H 2.182528 1.108431 2.147315 2.948436 3.427933 9 H 3.518373 2.205915 1.091316 2.192824 3.380563 10 H 3.976777 3.441656 2.200631 1.083711 2.150819 11 H 3.454849 3.972424 3.416776 2.147849 1.086020 12 H 2.209308 3.510759 3.763296 3.369474 2.189840 13 H 1.109820 2.183733 3.306494 3.485254 2.995773 14 H 2.190347 1.108185 2.153358 3.436344 3.868958 15 C 3.143193 2.701753 1.915473 2.593632 3.012067 16 C 2.805382 3.129247 2.774658 2.982831 2.698246 17 C 3.330083 3.275432 3.544469 4.518026 4.566055 18 H 4.111956 3.510559 2.349063 2.797442 3.456316 19 H 3.545663 4.055440 3.557869 3.370511 2.833871 20 H 2.931615 2.898744 3.623343 4.703744 4.731392 21 H 4.403450 4.346488 4.530207 5.496606 5.551161 22 O 3.005597 3.500752 3.648464 4.173615 3.832440 23 O 3.532690 2.921774 2.669213 3.777884 4.224807 6 7 8 9 10 6 C 0.000000 7 H 2.146411 0.000000 8 H 3.255914 2.919221 0.000000 9 H 3.786638 4.167977 2.565890 0.000000 10 H 3.408584 4.931113 3.685267 2.504898 0.000000 11 H 2.188879 4.307549 4.401967 4.314225 2.532655 12 H 1.082991 2.487627 4.208459 4.847777 4.307359 13 H 2.137244 1.769801 2.292695 4.229003 4.457352 14 H 3.310202 2.311512 1.768807 2.501260 4.309317 15 C 2.908921 3.372016 3.714555 2.364641 3.295476 16 C 2.153942 2.850978 4.196102 3.573433 3.845791 17 C 3.695393 2.770766 4.311172 3.990382 5.420826 18 H 3.720713 4.438737 4.399264 2.437918 3.155525 19 H 2.492372 3.635223 5.068552 4.361756 4.091749 20 H 3.719104 2.210226 3.800307 4.096157 5.674169 21 H 4.693023 3.752460 5.359923 4.855552 6.341026 22 O 2.845685 2.508553 4.585809 4.382591 5.118999 23 O 3.796812 3.407035 3.914607 2.828309 4.506070 11 12 13 14 15 11 H 0.000000 12 H 2.517414 0.000000 13 H 3.749349 2.606311 0.000000 14 H 4.951101 4.180956 2.886080 0.000000 15 C 3.894937 3.679923 4.211376 2.792140 0.000000 16 C 3.422494 2.562934 3.854311 3.362712 1.463137 17 C 5.491737 4.121699 4.356425 2.713646 2.325339 18 H 4.188420 4.487594 5.133225 3.634084 1.083292 19 H 3.231675 2.575981 4.485633 4.404339 2.287109 20 H 5.717495 4.168379 3.809280 2.170178 2.962037 21 H 6.423594 5.006192 5.409699 3.691991 3.095780 22 O 4.589131 2.995414 4.024757 3.374729 2.326038 23 O 5.188348 4.503753 4.597382 2.441153 1.423876 16 17 18 19 20 16 C 0.000000 17 C 2.312541 0.000000 18 H 2.260606 3.201833 0.000000 19 H 1.072471 3.219676 2.742722 0.000000 20 H 2.956498 1.098072 3.933839 3.930039 0.000000 21 H 3.072965 1.098017 3.765668 3.795299 1.861724 22 O 1.401499 1.452083 3.239017 2.051995 2.083763 23 O 2.320226 1.445285 2.057032 3.271451 2.084232 21 22 23 21 H 0.000000 22 O 2.070157 0.000000 23 O 2.066869 2.325237 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755529 -0.865492 1.395386 2 6 0 -0.673150 0.672686 1.480361 3 6 0 -0.917058 1.338605 0.141621 4 6 0 -1.985800 0.781353 -0.672277 5 6 0 -2.077588 -0.573285 -0.738870 6 6 0 -1.133066 -1.347171 0.021944 7 1 0 0.212054 -1.317587 1.694324 8 1 0 -1.419504 1.047790 2.208971 9 1 0 -0.776437 2.420820 0.138936 10 1 0 -2.614925 1.444521 -1.254375 11 1 0 -2.776898 -1.078849 -1.398272 12 1 0 -1.037514 -2.410795 -0.158178 13 1 0 -1.503053 -1.241816 2.124281 14 1 0 0.315653 0.984801 1.871418 15 6 0 0.597707 0.801220 -0.900367 16 6 0 0.601332 -0.654145 -1.050923 17 6 0 2.320328 -0.083520 0.386883 18 1 0 0.505431 1.502880 -1.720538 19 1 0 0.406384 -1.229679 -1.934637 20 1 0 2.095504 -0.185636 1.456831 21 1 0 3.384907 -0.081012 0.117985 22 8 0 1.685365 -1.174434 -0.330942 23 8 0 1.732802 1.139816 -0.110220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9007227 1.1042748 1.0317809 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 383.5369391657 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= 0.999621 -0.025111 -0.006408 0.009264 Ang= -3.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.193868307863E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9995 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 -0.001892987 -0.000407848 0.001662228 2 6 -0.002751788 0.000624067 0.001726373 3 6 0.044685171 -0.015516753 -0.028179376 4 6 -0.002936708 0.002151315 0.000832712 5 6 -0.002199323 -0.001547012 0.000199419 6 6 0.042395768 0.015910441 -0.026109616 7 1 -0.000058967 -0.000363609 -0.000150226 8 1 -0.000061648 -0.000160274 -0.000133525 9 1 -0.002214996 0.000757341 0.001356209 10 1 0.000104538 0.000182769 0.000304709 11 1 -0.000017293 -0.000216446 0.000353537 12 1 -0.000903423 -0.000821538 0.000478373 13 1 0.000201738 0.000259915 0.000175682 14 1 -0.000196887 0.000239028 0.000267421 15 6 -0.042312803 0.015194009 0.026811826 16 6 -0.039017089 -0.015600992 0.025167436 17 6 0.000514335 0.000035188 -0.000989747 18 1 0.003069188 -0.001095805 -0.001856514 19 1 0.000774091 0.000576424 -0.001339840 20 1 0.000091553 -0.000036698 0.000073844 21 1 0.000085720 0.000013256 -0.000023256 22 8 0.001225549 -0.000188844 -0.000033707 23 8 0.001416261 0.000012065 -0.000593960 ------------------------------------------------------------------- Cartesian Forces: Max 0.044685171 RMS 0.012611007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045221597 RMS 0.005179211 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 --- -0.03237 0.00090 0.00239 0.00319 0.00346 Eigenvalues --- 0.01080 0.01280 0.01648 0.01681 0.02102 Eigenvalues --- 0.02330 0.02439 0.02885 0.02992 0.03132 Eigenvalues --- 0.03303 0.03601 0.03862 0.04208 0.04233 Eigenvalues --- 0.04629 0.05551 0.05690 0.06110 0.06471 Eigenvalues --- 0.06685 0.06834 0.07026 0.07075 0.07711 Eigenvalues --- 0.08344 0.08615 0.09011 0.09092 0.10105 Eigenvalues --- 0.10159 0.10456 0.12420 0.14763 0.19408 Eigenvalues --- 0.23604 0.24130 0.24287 0.25130 0.25237 Eigenvalues --- 0.25274 0.25897 0.26195 0.26330 0.26575 Eigenvalues --- 0.26895 0.27466 0.28901 0.31602 0.31914 Eigenvalues --- 0.32079 0.33183 0.33495 0.34816 0.36193 Eigenvalues --- 0.43339 0.46489 0.61956 Eigenvectors required to have negative eigenvalues: R16 R10 D69 D50 D76 1 0.64264 0.43568 -0.16616 -0.14811 0.14421 D47 D67 D10 D63 D29 1 -0.13862 0.13553 0.13292 -0.12465 0.12082 RFO step: Lambda0=3.992923312D-02 Lambda=-1.79621707D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.03104415 RMS(Int)= 0.00339051 Iteration 2 RMS(Cart)= 0.00522865 RMS(Int)= 0.00097313 Iteration 3 RMS(Cart)= 0.00000636 RMS(Int)= 0.00097311 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91533 -0.00120 0.00000 -0.00180 -0.00161 2.91372 R2 2.84144 0.00036 0.00000 -0.01148 -0.01080 2.83065 R3 2.09578 0.00004 0.00000 0.00111 0.00111 2.09690 R4 2.09726 -0.00010 0.00000 0.00265 0.00265 2.09991 R5 2.86290 0.00058 0.00000 0.00002 -0.00048 2.86242 R6 2.09463 -0.00010 0.00000 0.00069 0.00069 2.09532 R7 2.09417 0.00000 0.00000 0.00043 0.00043 2.09459 R8 2.74835 0.00007 0.00000 -0.02125 -0.02096 2.72739 R9 2.06229 0.00045 0.00000 0.00406 0.00406 2.06635 R10 3.61972 -0.04487 0.00000 -0.03841 -0.03797 3.58175 R11 2.56885 -0.00069 0.00000 0.01580 0.01648 2.58533 R12 2.04792 -0.00013 0.00000 0.00005 0.00005 2.04797 R13 2.71875 -0.00002 0.00000 -0.03954 -0.03917 2.67957 R14 2.05228 -0.00009 0.00000 0.00319 0.00319 2.05547 R15 2.04656 0.00065 0.00000 -0.00350 -0.00350 2.04306 R16 4.07036 -0.04522 0.00000 0.23766 0.23672 4.30708 R17 2.76493 0.00419 0.00000 -0.03225 -0.03248 2.73245 R18 2.04712 0.00053 0.00000 0.00109 0.00109 2.04821 R19 2.69074 0.00081 0.00000 0.00847 0.00845 2.69918 R20 2.02668 0.00061 0.00000 -0.01039 -0.01039 2.01629 R21 2.64845 0.00093 0.00000 -0.01648 -0.01614 2.63231 R22 2.07506 0.00005 0.00000 0.00001 0.00001 2.07507 R23 2.07495 0.00009 0.00000 -0.00028 -0.00028 2.07467 R24 2.74404 -0.00003 0.00000 0.00709 0.00672 2.75076 R25 2.73119 0.00007 0.00000 -0.00099 -0.00149 2.72971 A1 1.96397 -0.00096 0.00000 0.00699 0.00747 1.97144 A2 1.92305 -0.00043 0.00000 -0.00027 -0.00035 1.92270 A3 1.91546 0.00106 0.00000 -0.00202 -0.00225 1.91320 A4 1.91206 0.00019 0.00000 0.00348 0.00314 1.91521 A5 1.89881 0.00040 0.00000 -0.00654 -0.00652 1.89229 A6 1.84667 -0.00020 0.00000 -0.00231 -0.00223 1.84444 A7 1.96166 -0.00103 0.00000 0.00437 0.00364 1.96530 A8 1.91523 0.00118 0.00000 -0.00072 -0.00065 1.91458 A9 1.92612 -0.00052 0.00000 0.00100 0.00136 1.92749 A10 1.90044 0.00041 0.00000 -0.00243 -0.00237 1.89808 A11 1.90888 0.00025 0.00000 0.00073 0.00110 1.90998 A12 1.84786 -0.00022 0.00000 -0.00346 -0.00358 1.84428 A13 2.03131 0.00074 0.00000 0.01947 0.01804 2.04936 A14 2.00129 -0.00091 0.00000 -0.00501 -0.00476 1.99653 A15 1.80294 0.00004 0.00000 -0.00308 -0.00233 1.80061 A16 2.06380 -0.00104 0.00000 0.00560 0.00582 2.06963 A17 1.74082 -0.00025 0.00000 -0.00607 -0.00551 1.73530 A18 1.74667 0.00213 0.00000 -0.02281 -0.02350 1.72318 A19 2.04750 -0.00119 0.00000 0.00429 0.00409 2.05159 A20 2.08602 0.00030 0.00000 0.00488 0.00474 2.09076 A21 2.14635 0.00080 0.00000 -0.01175 -0.01187 2.13448 A22 2.05533 -0.00103 0.00000 0.01122 0.01110 2.06643 A23 2.13781 0.00071 0.00000 -0.01794 -0.01801 2.11981 A24 2.08681 0.00024 0.00000 0.00468 0.00454 2.09135 A25 2.06640 0.00094 0.00000 0.03832 0.03445 2.10084 A26 2.03128 -0.00064 0.00000 0.00629 0.00280 2.03408 A27 1.72108 -0.00008 0.00000 -0.05572 -0.05460 1.66649 A28 2.09239 -0.00082 0.00000 0.01643 0.01343 2.10582 A29 1.66309 -0.00039 0.00000 -0.05594 -0.05487 1.60822 A30 1.73362 0.00165 0.00000 -0.02235 -0.02219 1.71144 A31 1.91452 0.00197 0.00000 0.01704 0.01637 1.93089 A32 1.73430 0.00034 0.00000 -0.03482 -0.03481 1.69950 A33 1.83572 0.00041 0.00000 -0.00952 -0.00949 1.82623 A34 2.17314 -0.00123 0.00000 0.02000 0.02007 2.19321 A35 1.86676 -0.00091 0.00000 -0.00146 -0.00083 1.86593 A36 1.91136 -0.00013 0.00000 0.00289 0.00235 1.91372 A37 1.84086 0.00265 0.00000 -0.02078 -0.02098 1.81987 A38 1.66232 -0.00091 0.00000 -0.09458 -0.09138 1.57094 A39 1.82089 -0.00009 0.00000 -0.02326 -0.02282 1.79807 A40 2.23716 -0.00069 0.00000 0.06049 0.05577 2.29293 A41 1.89475 -0.00074 0.00000 0.01561 0.01420 1.90896 A42 1.94409 0.00028 0.00000 0.01901 0.01346 1.95755 A43 2.02344 -0.00005 0.00000 0.00095 0.00094 2.02438 A44 1.89894 0.00029 0.00000 -0.00440 -0.00428 1.89466 A45 1.90776 0.00029 0.00000 0.00108 0.00129 1.90905 A46 1.88033 -0.00043 0.00000 0.00089 0.00101 1.88134 A47 1.88385 -0.00039 0.00000 0.00279 0.00280 1.88666 A48 1.86306 0.00030 0.00000 -0.00150 -0.00203 1.86103 A49 1.88944 0.00053 0.00000 -0.00422 -0.00356 1.88588 A50 1.88983 0.00066 0.00000 -0.00400 -0.00422 1.88561 D1 -0.05502 -0.00018 0.00000 -0.02862 -0.02820 -0.08322 D2 2.06238 0.00047 0.00000 -0.02929 -0.02923 2.03315 D3 -2.19098 0.00060 0.00000 -0.03334 -0.03317 -2.22415 D4 2.08442 -0.00092 0.00000 -0.01942 -0.01910 2.06533 D5 -2.08136 -0.00027 0.00000 -0.02009 -0.02013 -2.10149 D6 -0.05154 -0.00015 0.00000 -0.02415 -0.02407 -0.07560 D7 -2.17204 -0.00079 0.00000 -0.02356 -0.02331 -2.19535 D8 -0.05464 -0.00014 0.00000 -0.02423 -0.02434 -0.07898 D9 1.97519 -0.00002 0.00000 -0.02828 -0.02828 1.94691 D10 -0.63466 -0.00193 0.00000 0.08635 0.08719 -0.54748 D11 2.95697 -0.00052 0.00000 -0.05607 -0.05605 2.90092 D12 1.12508 -0.00219 0.00000 -0.00126 -0.00179 1.12329 D13 -2.78027 -0.00085 0.00000 0.07935 0.08010 -2.70017 D14 0.81136 0.00056 0.00000 -0.06308 -0.06313 0.74822 D15 -1.02053 -0.00111 0.00000 -0.00827 -0.00888 -1.02940 D16 1.49183 -0.00093 0.00000 0.08382 0.08466 1.57649 D17 -1.19973 0.00048 0.00000 -0.05860 -0.05858 -1.25830 D18 -3.03161 -0.00120 0.00000 -0.00379 -0.00432 -3.03593 D19 0.72234 0.00234 0.00000 -0.03418 -0.03420 0.68813 D20 -3.04731 0.00017 0.00000 -0.00274 -0.00317 -3.05047 D21 -1.16509 0.00232 0.00000 -0.03312 -0.03365 -1.19874 D22 -1.40350 0.00124 0.00000 -0.03445 -0.03411 -1.43761 D23 1.11005 -0.00093 0.00000 -0.00301 -0.00308 1.10697 D24 2.99226 0.00122 0.00000 -0.03339 -0.03356 2.95870 D25 2.86801 0.00114 0.00000 -0.02938 -0.02915 2.83886 D26 -0.90163 -0.00103 0.00000 0.00207 0.00188 -0.89975 D27 0.98059 0.00112 0.00000 -0.02832 -0.02860 0.95199 D28 -0.73999 -0.00230 0.00000 0.04000 0.03991 -0.70008 D29 2.48642 -0.00120 0.00000 0.07348 0.07322 2.55963 D30 3.05280 -0.00013 0.00000 0.01104 0.01118 3.06398 D31 -0.00398 0.00097 0.00000 0.04452 0.04449 0.04051 D32 1.18384 -0.00214 0.00000 0.03990 0.04046 1.22430 D33 -1.87294 -0.00104 0.00000 0.07338 0.07376 -1.79917 D34 1.08942 0.00015 0.00000 0.00703 0.00666 1.09608 D35 -2.89016 -0.00004 0.00000 0.01823 0.01735 -2.87280 D36 -0.91271 0.00007 0.00000 0.00576 0.00505 -0.90766 D37 -1.00952 -0.00057 0.00000 -0.01072 -0.00999 -1.01951 D38 1.29409 -0.00076 0.00000 0.00048 0.00070 1.29479 D39 -3.01165 -0.00065 0.00000 -0.01199 -0.01160 -3.02325 D40 -3.12510 -0.00005 0.00000 -0.00774 -0.00753 -3.13263 D41 -0.82149 -0.00023 0.00000 0.00346 0.00316 -0.81833 D42 1.15595 -0.00012 0.00000 -0.00900 -0.00914 1.14682 D43 0.02393 0.00017 0.00000 0.02312 0.02272 0.04665 D44 -3.03097 0.00121 0.00000 0.05028 0.04974 -2.98123 D45 3.07753 -0.00100 0.00000 -0.01070 -0.01058 3.06695 D46 0.02264 0.00003 0.00000 0.01646 0.01644 0.03908 D47 0.68578 0.00198 0.00000 -0.08659 -0.08750 0.59828 D48 -2.92196 0.00059 0.00000 0.05857 0.05918 -2.86278 D49 -1.10782 0.00209 0.00000 0.00175 0.00216 -1.10566 D50 -2.53988 0.00100 0.00000 -0.11411 -0.11524 -2.65512 D51 0.13556 -0.00039 0.00000 0.03105 0.03145 0.16700 D52 1.94971 0.00112 0.00000 -0.02576 -0.02558 1.92412 D53 -1.07663 -0.00031 0.00000 -0.01135 -0.01160 -1.08823 D54 2.90225 -0.00012 0.00000 -0.02722 -0.02867 2.87358 D55 0.91839 -0.00010 0.00000 -0.01213 -0.01317 0.90522 D56 1.01437 0.00056 0.00000 0.00461 0.00554 1.01990 D57 -1.28994 0.00075 0.00000 -0.01126 -0.01154 -1.30148 D58 3.00938 0.00077 0.00000 0.00383 0.00396 3.01335 D59 3.13471 -0.00004 0.00000 0.00299 0.00355 3.13826 D60 0.83040 0.00014 0.00000 -0.01288 -0.01353 0.81688 D61 -1.15346 0.00016 0.00000 0.00221 0.00198 -1.15148 D62 -0.00523 -0.00002 0.00000 0.00409 0.00405 -0.00118 D63 1.91070 0.00078 0.00000 -0.11257 -0.11491 1.79578 D64 -1.94843 -0.00084 0.00000 0.03362 0.03388 -1.91454 D65 -2.04944 -0.00146 0.00000 0.02247 0.02302 -2.02642 D66 -0.13351 -0.00066 0.00000 -0.09419 -0.09594 -0.22945 D67 2.29055 -0.00228 0.00000 0.05200 0.05286 2.34341 D68 1.97695 0.00095 0.00000 0.00052 0.00052 1.97747 D69 -2.39031 0.00175 0.00000 -0.11614 -0.11844 -2.50875 D70 0.03376 0.00013 0.00000 0.03005 0.03035 0.06411 D71 1.89245 0.00151 0.00000 0.00587 0.00534 1.89780 D72 -0.14262 -0.00052 0.00000 -0.00836 -0.00840 -0.15102 D73 -2.54126 0.00203 0.00000 -0.03655 -0.03706 -2.57832 D74 -1.86869 -0.00237 0.00000 -0.01202 -0.01152 -1.88021 D75 0.08784 0.00028 0.00000 -0.03996 -0.04018 0.04766 D76 2.64096 -0.00140 0.00000 0.09860 0.09674 2.73770 D77 1.88256 -0.00001 0.00000 0.03303 0.03285 1.91542 D78 -2.19389 -0.00016 0.00000 0.03194 0.03192 -2.16198 D79 -0.17431 -0.00066 0.00000 0.03486 0.03464 -0.13966 D80 -1.85548 0.00014 0.00000 -0.01078 -0.01075 -1.86622 D81 2.21281 0.00027 0.00000 -0.01460 -0.01472 2.19810 D82 0.19559 0.00080 0.00000 -0.01624 -0.01624 0.17935 Item Value Threshold Converged? Maximum Force 0.045222 0.000450 NO RMS Force 0.005179 0.000300 NO Maximum Displacement 0.147326 0.001800 NO RMS Displacement 0.031533 0.001200 NO Predicted change in Energy= 1.017396D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770997 -0.824450 1.435337 2 6 0 -0.695177 0.715558 1.433923 3 6 0 -0.948743 1.309674 0.063841 4 6 0 -1.977581 0.700661 -0.744635 5 6 0 -2.067274 -0.664433 -0.731716 6 6 0 -1.189250 -1.389985 0.112847 7 1 0 0.206800 -1.255250 1.734673 8 1 0 -1.440398 1.127070 2.144365 9 1 0 -0.813759 2.393414 0.009543 10 1 0 -2.569266 1.313515 -1.414563 11 1 0 -2.715525 -1.197255 -1.423801 12 1 0 -1.042373 -2.451973 -0.026707 13 1 0 -1.496437 -1.161578 2.206635 14 1 0 0.292277 1.054782 1.805992 15 6 0 0.578270 0.779605 -0.925968 16 6 0 0.645802 -0.661317 -1.025760 17 6 0 2.305922 0.010695 0.426245 18 1 0 0.451064 1.465208 -1.755751 19 1 0 0.411463 -1.324446 -1.828118 20 1 0 2.073394 -0.054840 1.497417 21 1 0 3.372264 0.029727 0.165729 22 8 0 1.703294 -1.129268 -0.249184 23 8 0 1.687676 1.193180 -0.127001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541874 0.000000 3 C 2.543046 1.514726 0.000000 4 C 2.921316 2.528022 1.443273 0.000000 5 C 2.530228 2.911531 2.404396 1.368099 0.000000 6 C 1.497913 2.534296 2.710794 2.393229 1.417970 7 H 1.109629 2.188172 3.271971 3.839802 3.406398 8 H 2.181571 1.108795 2.145612 2.969295 3.445910 9 H 3.519853 2.204114 1.093463 2.188305 3.386915 10 H 3.990814 3.461739 2.193579 1.083737 2.151872 11 H 3.477764 3.988389 3.408708 2.146605 1.087710 12 H 2.204551 3.505315 3.763901 3.365878 2.177787 13 H 1.111225 2.182370 3.316417 3.522703 3.034290 14 H 2.190765 1.108411 2.154111 3.432690 3.868222 15 C 3.157416 2.682323 1.895380 2.563491 3.020245 16 C 2.844456 3.121546 2.759458 2.969201 2.728965 17 C 3.344123 3.243276 3.522999 4.493930 4.574004 18 H 4.113272 3.471291 2.300992 2.739562 3.453410 19 H 3.506899 4.003396 3.516853 3.313989 2.789597 20 H 2.947322 2.874461 3.612527 4.691266 4.741915 21 H 4.416801 4.315409 4.507743 5.468067 5.556603 22 O 3.008760 3.462498 3.616589 4.140404 3.829632 23 O 3.543558 2.888356 2.645883 3.749421 4.232736 6 7 8 9 10 6 C 0.000000 7 H 2.144161 0.000000 8 H 3.244334 2.925160 0.000000 9 H 3.803390 4.162975 2.560033 0.000000 10 H 3.397990 4.921665 3.738325 2.505209 0.000000 11 H 2.174385 4.303406 4.445250 4.308608 2.515043 12 H 1.081141 2.468813 4.204940 4.850913 4.293768 13 H 2.128493 1.769898 2.290180 4.234528 4.515543 14 H 3.322431 2.312713 1.766886 2.498495 4.315942 15 C 2.985027 3.370109 3.690895 2.327511 3.229670 16 C 2.279210 2.857528 4.195266 3.540276 3.793125 17 C 3.778405 2.778653 4.270029 3.947581 5.371534 18 H 3.786081 4.432111 4.347743 2.361696 3.043323 19 H 2.516728 3.569335 5.021946 4.324425 4.001826 20 H 3.787412 2.231915 3.763268 4.067354 5.648568 21 H 4.777634 3.759376 5.317977 4.809802 6.280702 22 O 2.926747 2.488183 4.550048 4.337255 5.057674 23 O 3.873883 3.413742 3.866307 2.777838 4.449029 11 12 13 14 15 11 H 0.000000 12 H 2.515080 0.000000 13 H 3.829820 2.618990 0.000000 14 H 4.954807 4.175812 2.876154 0.000000 15 C 3.873616 3.725353 4.229161 2.760638 0.000000 16 C 3.426979 2.656029 3.909965 3.329985 1.445952 17 C 5.486050 4.181026 4.359122 2.654917 2.324754 18 H 4.150444 4.534783 5.137438 3.588827 1.083869 19 H 3.155582 2.574886 4.466077 4.345307 2.295372 20 H 5.724716 4.216302 3.804149 2.121051 2.967236 21 H 6.410403 5.068026 5.411908 3.636965 3.092009 22 O 4.572779 3.055770 4.033654 3.314332 2.316788 23 O 5.175331 4.555257 4.596664 2.388045 1.428347 16 17 18 19 20 16 C 0.000000 17 C 2.305627 0.000000 18 H 2.256749 3.212041 0.000000 19 H 1.066974 3.233223 2.790874 0.000000 20 H 2.961800 1.098078 3.940254 3.928498 0.000000 21 H 3.054633 1.097869 3.779695 3.817795 1.862151 22 O 1.392959 1.455638 3.251019 2.049379 2.083743 23 O 2.309205 1.444499 2.063016 3.295597 2.084482 21 22 23 21 H 0.000000 22 O 2.073858 0.000000 23 O 2.068126 2.325712 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777748 -0.952796 1.341207 2 6 0 -0.627029 0.571687 1.516164 3 6 0 -0.872529 1.332444 0.229551 4 6 0 -1.942205 0.870301 -0.622068 5 6 0 -2.098081 -0.481343 -0.765096 6 6 0 -1.243476 -1.340404 -0.028684 7 1 0 0.182417 -1.460600 1.568128 8 1 0 -1.340232 0.931954 2.284913 9 1 0 -0.685768 2.407661 0.298023 10 1 0 -2.513632 1.583881 -1.204098 11 1 0 -2.782154 -0.899179 -1.500329 12 1 0 -1.150686 -2.384604 -0.293079 13 1 0 -1.506724 -1.343266 2.083465 14 1 0 0.381419 0.818910 1.904093 15 6 0 0.611344 0.850659 -0.846771 16 6 0 0.607048 -0.570415 -1.113799 17 6 0 2.320211 -0.150106 0.370900 18 1 0 0.504858 1.633387 -1.588910 19 1 0 0.328291 -1.123975 -1.982303 20 1 0 2.101376 -0.329006 1.431975 21 1 0 3.382054 -0.150572 0.091963 22 8 0 1.652383 -1.174354 -0.418910 23 8 0 1.751814 1.116261 -0.028873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8964041 1.1031246 1.0321927 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 383.6353558118 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= 0.999343 -0.034159 -0.002005 0.011903 Ang= -4.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.983306024932E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9997 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 -0.002040668 -0.000303153 0.002676909 2 6 -0.003378463 0.000791055 0.002124529 3 6 0.032074298 -0.011989614 -0.022446751 4 6 -0.002456726 0.006452722 0.002508897 5 6 -0.001751263 -0.005039839 0.000859694 6 6 0.029803983 0.011824674 -0.020266622 7 1 -0.000024544 -0.000396131 -0.000291586 8 1 -0.000280393 -0.000217848 -0.000351894 9 1 -0.003203982 0.000978839 0.001980912 10 1 0.000088094 0.000235211 0.000492259 11 1 -0.000142215 -0.000265689 0.000554352 12 1 -0.001664143 -0.001683101 0.000906248 13 1 0.000372999 0.000328239 0.000230471 14 1 -0.000337045 0.000262437 0.000527933 15 6 -0.030529117 0.009335902 0.019097326 16 6 -0.025127453 -0.008772583 0.017181700 17 6 0.000837343 0.000041760 -0.001195708 18 1 0.004398427 -0.001294067 -0.002539874 19 1 -0.000294700 0.000198113 -0.001812340 20 1 0.000116047 -0.000062750 0.000103639 21 1 0.000133721 0.000004067 -0.000023492 22 8 0.001984315 -0.000688757 0.000524896 23 8 0.001421485 0.000260514 -0.000841497 ------------------------------------------------------------------- Cartesian Forces: Max 0.032074298 RMS 0.009071279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029127566 RMS 0.003378190 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 --- -0.04758 0.00212 0.00261 0.00318 0.00496 Eigenvalues --- 0.01081 0.01301 0.01638 0.01708 0.02095 Eigenvalues --- 0.02323 0.02426 0.02882 0.02991 0.03131 Eigenvalues --- 0.03296 0.03594 0.03902 0.04159 0.04208 Eigenvalues --- 0.04596 0.05576 0.05692 0.06082 0.06482 Eigenvalues --- 0.06673 0.06830 0.07015 0.07053 0.07712 Eigenvalues --- 0.08494 0.08639 0.09012 0.09091 0.10079 Eigenvalues --- 0.10136 0.10432 0.12365 0.14732 0.19349 Eigenvalues --- 0.23601 0.24116 0.24283 0.25130 0.25237 Eigenvalues --- 0.25274 0.25895 0.26193 0.26323 0.26564 Eigenvalues --- 0.26891 0.27461 0.28892 0.31592 0.31896 Eigenvalues --- 0.32068 0.33120 0.33466 0.34766 0.36162 Eigenvalues --- 0.43276 0.46477 0.61844 Eigenvectors required to have negative eigenvalues: R16 R10 D69 D50 D76 1 0.63104 0.44854 -0.18145 -0.14955 0.14506 D63 D47 D10 D67 D29 1 -0.14465 -0.14291 0.13636 0.13271 0.11801 RFO step: Lambda0=1.926866817D-02 Lambda=-8.70239529D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.639 Iteration 1 RMS(Cart)= 0.02784872 RMS(Int)= 0.00358086 Iteration 2 RMS(Cart)= 0.00572126 RMS(Int)= 0.00092353 Iteration 3 RMS(Cart)= 0.00000697 RMS(Int)= 0.00092351 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91372 -0.00051 0.00000 -0.00162 -0.00148 2.91224 R2 2.83065 0.00118 0.00000 -0.00427 -0.00372 2.82692 R3 2.09690 0.00005 0.00000 0.00042 0.00042 2.09731 R4 2.09991 -0.00018 0.00000 0.00144 0.00144 2.10135 R5 2.86242 0.00117 0.00000 0.00576 0.00536 2.86778 R6 2.09532 -0.00012 0.00000 0.00040 0.00040 2.09572 R7 2.09459 -0.00004 0.00000 -0.00096 -0.00096 2.09363 R8 2.72739 -0.00160 0.00000 -0.02656 -0.02596 2.70143 R9 2.06635 0.00048 0.00000 0.00624 0.00624 2.07258 R10 3.58175 -0.02809 0.00000 -0.04388 -0.04340 3.53835 R11 2.58533 0.00270 0.00000 0.02737 0.02813 2.61347 R12 2.04797 -0.00022 0.00000 -0.00156 -0.00156 2.04641 R13 2.67957 -0.00108 0.00000 -0.04459 -0.04442 2.63515 R14 2.05547 -0.00014 0.00000 0.00235 0.00235 2.05782 R15 2.04306 0.00131 0.00000 0.00188 0.00188 2.04494 R16 4.30708 -0.02913 0.00000 0.24182 0.24083 4.54791 R17 2.73245 0.00251 0.00000 -0.03660 -0.03684 2.69562 R18 2.04821 0.00061 0.00000 0.00436 0.00436 2.05257 R19 2.69918 0.00091 0.00000 0.01119 0.01117 2.71035 R20 2.01629 0.00130 0.00000 -0.00504 -0.00504 2.01124 R21 2.63231 0.00197 0.00000 -0.01330 -0.01299 2.61933 R22 2.07507 0.00008 0.00000 0.00014 0.00014 2.07521 R23 2.07467 0.00014 0.00000 -0.00002 -0.00002 2.07466 R24 2.75076 -0.00005 0.00000 0.00780 0.00745 2.75821 R25 2.72971 0.00021 0.00000 -0.00176 -0.00223 2.72747 A1 1.97144 -0.00075 0.00000 0.00508 0.00556 1.97700 A2 1.92270 -0.00020 0.00000 0.00299 0.00289 1.92559 A3 1.91320 0.00069 0.00000 -0.00381 -0.00402 1.90918 A4 1.91521 0.00011 0.00000 0.00197 0.00168 1.91689 A5 1.89229 0.00036 0.00000 -0.00576 -0.00579 1.88649 A6 1.84444 -0.00016 0.00000 -0.00105 -0.00097 1.84347 A7 1.96530 -0.00044 0.00000 0.00364 0.00315 1.96846 A8 1.91458 0.00082 0.00000 -0.00113 -0.00109 1.91348 A9 1.92749 -0.00054 0.00000 0.00184 0.00207 1.92955 A10 1.89808 0.00016 0.00000 -0.00663 -0.00658 1.89150 A11 1.90998 0.00015 0.00000 0.00405 0.00428 1.91426 A12 1.84428 -0.00012 0.00000 -0.00229 -0.00235 1.84193 A13 2.04936 0.00007 0.00000 0.00443 0.00334 2.05270 A14 1.99653 -0.00071 0.00000 -0.01377 -0.01336 1.98317 A15 1.80061 0.00031 0.00000 0.00682 0.00736 1.80797 A16 2.06963 -0.00105 0.00000 0.00019 0.00046 2.07008 A17 1.73530 0.00044 0.00000 0.01079 0.01121 1.74651 A18 1.72318 0.00207 0.00000 -0.00258 -0.00314 1.72003 A19 2.05159 -0.00096 0.00000 0.00138 0.00161 2.05320 A20 2.09076 0.00009 0.00000 0.00756 0.00719 2.09795 A21 2.13448 0.00078 0.00000 -0.01242 -0.01271 2.12177 A22 2.06643 -0.00076 0.00000 0.01168 0.01154 2.07797 A23 2.11981 0.00066 0.00000 -0.01936 -0.01933 2.10048 A24 2.09135 0.00005 0.00000 0.00605 0.00605 2.09740 A25 2.10084 0.00031 0.00000 0.02669 0.02342 2.12427 A26 2.03408 -0.00028 0.00000 -0.00407 -0.00596 2.02812 A27 1.66649 0.00017 0.00000 -0.05540 -0.05446 1.61203 A28 2.10582 -0.00057 0.00000 0.00990 0.00872 2.11453 A29 1.60822 0.00010 0.00000 -0.04761 -0.04701 1.56121 A30 1.71144 0.00150 0.00000 -0.00073 -0.00090 1.71054 A31 1.93089 0.00091 0.00000 0.01249 0.01175 1.94264 A32 1.69950 0.00126 0.00000 -0.00609 -0.00608 1.69341 A33 1.82623 0.00101 0.00000 0.00192 0.00203 1.82826 A34 2.19321 -0.00135 0.00000 0.00307 0.00306 2.19627 A35 1.86593 -0.00068 0.00000 -0.00185 -0.00127 1.86466 A36 1.91372 -0.00048 0.00000 -0.00885 -0.00897 1.90475 A37 1.81987 0.00223 0.00000 -0.01742 -0.01747 1.80240 A38 1.57094 -0.00104 0.00000 -0.10750 -0.10444 1.46650 A39 1.79807 0.00023 0.00000 -0.01627 -0.01583 1.78224 A40 2.29293 -0.00057 0.00000 0.04700 0.04078 2.33371 A41 1.90896 -0.00052 0.00000 0.01687 0.01548 1.92443 A42 1.95755 0.00032 0.00000 0.01405 0.00872 1.96627 A43 2.02438 -0.00007 0.00000 0.00060 0.00059 2.02497 A44 1.89466 0.00022 0.00000 -0.00556 -0.00543 1.88924 A45 1.90905 0.00023 0.00000 0.00127 0.00154 1.91059 A46 1.88134 -0.00030 0.00000 0.00129 0.00141 1.88275 A47 1.88666 -0.00021 0.00000 0.00332 0.00328 1.88994 A48 1.86103 0.00015 0.00000 -0.00105 -0.00162 1.85942 A49 1.88588 0.00024 0.00000 -0.00615 -0.00564 1.88023 A50 1.88561 0.00072 0.00000 -0.00378 -0.00404 1.88157 D1 -0.08322 -0.00027 0.00000 -0.04312 -0.04285 -0.12607 D2 2.03315 0.00022 0.00000 -0.04991 -0.04989 1.98326 D3 -2.22415 0.00024 0.00000 -0.05229 -0.05220 -2.27634 D4 2.06533 -0.00082 0.00000 -0.03470 -0.03446 2.03087 D5 -2.10149 -0.00032 0.00000 -0.04150 -0.04150 -2.14299 D6 -0.07560 -0.00030 0.00000 -0.04388 -0.04381 -0.11941 D7 -2.19535 -0.00073 0.00000 -0.03647 -0.03632 -2.23167 D8 -0.07898 -0.00023 0.00000 -0.04327 -0.04336 -0.12234 D9 1.94691 -0.00021 0.00000 -0.04565 -0.04567 1.90124 D10 -0.54748 -0.00185 0.00000 0.08749 0.08801 -0.45946 D11 2.90092 0.00014 0.00000 -0.02824 -0.02798 2.87294 D12 1.12329 -0.00159 0.00000 0.00280 0.00226 1.12555 D13 -2.70017 -0.00114 0.00000 0.07855 0.07901 -2.62116 D14 0.74822 0.00085 0.00000 -0.03718 -0.03699 0.71124 D15 -1.02940 -0.00088 0.00000 -0.00613 -0.00675 -1.03615 D16 1.57649 -0.00121 0.00000 0.08192 0.08245 1.65894 D17 -1.25830 0.00078 0.00000 -0.03381 -0.03354 -1.29184 D18 -3.03593 -0.00095 0.00000 -0.00276 -0.00330 -3.03923 D19 0.68813 0.00260 0.00000 -0.00639 -0.00635 0.68178 D20 -3.05047 -0.00045 0.00000 -0.02096 -0.02120 -3.07167 D21 -1.19874 0.00185 0.00000 -0.02543 -0.02593 -1.22467 D22 -1.43761 0.00173 0.00000 -0.00271 -0.00243 -1.44004 D23 1.10697 -0.00132 0.00000 -0.01729 -0.01728 1.08969 D24 2.95870 0.00098 0.00000 -0.02175 -0.02201 2.93669 D25 2.83886 0.00170 0.00000 0.00146 0.00168 2.84055 D26 -0.89975 -0.00135 0.00000 -0.01312 -0.01317 -0.91291 D27 0.95199 0.00096 0.00000 -0.01758 -0.01790 0.93409 D28 -0.70008 -0.00250 0.00000 0.01553 0.01546 -0.68462 D29 2.55963 -0.00161 0.00000 0.04853 0.04833 2.60796 D30 3.06398 0.00054 0.00000 0.03547 0.03577 3.09975 D31 0.04051 0.00143 0.00000 0.06847 0.06863 0.10914 D32 1.22430 -0.00183 0.00000 0.03187 0.03247 1.25677 D33 -1.79917 -0.00095 0.00000 0.06487 0.06534 -1.73384 D34 1.09608 -0.00010 0.00000 0.00433 0.00420 1.10028 D35 -2.87280 -0.00044 0.00000 0.01066 0.01016 -2.86265 D36 -0.90766 -0.00027 0.00000 -0.00032 -0.00091 -0.90857 D37 -1.01951 -0.00044 0.00000 -0.00679 -0.00629 -1.02580 D38 1.29479 -0.00078 0.00000 -0.00045 -0.00033 1.29445 D39 -3.02325 -0.00062 0.00000 -0.01143 -0.01141 -3.03466 D40 -3.13263 -0.00005 0.00000 -0.00926 -0.00900 3.14155 D41 -0.81833 -0.00039 0.00000 -0.00292 -0.00305 -0.82138 D42 1.14682 -0.00022 0.00000 -0.01390 -0.01412 1.13270 D43 0.04665 0.00036 0.00000 0.03133 0.03111 0.07776 D44 -2.98123 0.00096 0.00000 0.04738 0.04700 -2.93423 D45 3.06695 -0.00060 0.00000 -0.00108 -0.00077 3.06618 D46 0.03908 0.00000 0.00000 0.01497 0.01511 0.05419 D47 0.59828 0.00191 0.00000 -0.08289 -0.08352 0.51476 D48 -2.86278 -0.00010 0.00000 0.03534 0.03578 -2.82700 D49 -1.10566 0.00163 0.00000 0.00692 0.00708 -1.09858 D50 -2.65512 0.00136 0.00000 -0.10039 -0.10108 -2.75620 D51 0.16700 -0.00065 0.00000 0.01784 0.01821 0.18522 D52 1.92412 0.00108 0.00000 -0.01058 -0.01048 1.91364 D53 -1.08823 -0.00010 0.00000 -0.01321 -0.01335 -1.10158 D54 2.87358 0.00034 0.00000 -0.02144 -0.02312 2.85045 D55 0.90522 0.00024 0.00000 -0.00738 -0.00856 0.89665 D56 1.01990 0.00024 0.00000 0.00177 0.00287 1.02278 D57 -1.30148 0.00068 0.00000 -0.00646 -0.00690 -1.30838 D58 3.01335 0.00058 0.00000 0.00761 0.00766 3.02101 D59 3.13826 -0.00013 0.00000 0.00277 0.00346 -3.14147 D60 0.81688 0.00031 0.00000 -0.00545 -0.00631 0.81057 D61 -1.15148 0.00021 0.00000 0.00861 0.00825 -1.14323 D62 -0.00118 -0.00002 0.00000 0.00383 0.00363 0.00245 D63 1.79578 0.00040 0.00000 -0.14282 -0.14498 1.65080 D64 -1.91454 -0.00111 0.00000 0.02365 0.02372 -1.89082 D65 -2.02642 -0.00170 0.00000 -0.00196 -0.00153 -2.02795 D66 -0.22945 -0.00128 0.00000 -0.14862 -0.15014 -0.37959 D67 2.34341 -0.00280 0.00000 0.01785 0.01856 2.36197 D68 1.97747 0.00125 0.00000 0.01126 0.01118 1.98865 D69 -2.50875 0.00167 0.00000 -0.13539 -0.13743 -2.64617 D70 0.06411 0.00016 0.00000 0.03108 0.03127 0.09538 D71 1.89780 0.00079 0.00000 0.01008 0.00961 1.90741 D72 -0.15102 -0.00043 0.00000 -0.00422 -0.00419 -0.15521 D73 -2.57832 0.00246 0.00000 0.00096 0.00051 -2.57781 D74 -1.88021 -0.00232 0.00000 -0.02464 -0.02417 -1.90438 D75 0.04766 0.00011 0.00000 -0.04538 -0.04548 0.00218 D76 2.73770 -0.00135 0.00000 0.09823 0.09609 2.83378 D77 1.91542 0.00009 0.00000 0.03996 0.03972 1.95514 D78 -2.16198 -0.00006 0.00000 0.03795 0.03787 -2.12411 D79 -0.13966 -0.00038 0.00000 0.04189 0.04154 -0.09812 D80 -1.86622 0.00012 0.00000 -0.01667 -0.01665 -1.88287 D81 2.19810 0.00020 0.00000 -0.02057 -0.02072 2.17738 D82 0.17935 0.00058 0.00000 -0.02315 -0.02314 0.15621 Item Value Threshold Converged? Maximum Force 0.029128 0.000450 NO RMS Force 0.003378 0.000300 NO Maximum Displacement 0.149034 0.001800 NO RMS Displacement 0.029704 0.001200 NO Predicted change in Energy= 5.152060D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786031 -0.839662 1.439794 2 6 0 -0.690384 0.698417 1.428400 3 6 0 -0.937727 1.292461 0.054015 4 6 0 -1.959356 0.698529 -0.750402 5 6 0 -2.076478 -0.679246 -0.724557 6 6 0 -1.268115 -1.411528 0.144258 7 1 0 0.195065 -1.285014 1.706026 8 1 0 -1.434867 1.123302 2.132042 9 1 0 -0.804669 2.380422 0.014953 10 1 0 -2.516200 1.301687 -1.456678 11 1 0 -2.700022 -1.192231 -1.455211 12 1 0 -1.112303 -2.473044 0.003120 13 1 0 -1.487579 -1.159964 2.240889 14 1 0 0.297245 1.029555 1.805737 15 6 0 0.579831 0.791189 -0.921526 16 6 0 0.674929 -0.627195 -1.039540 17 6 0 2.323019 0.036035 0.419126 18 1 0 0.447012 1.490127 -1.742267 19 1 0 0.367668 -1.325722 -1.781427 20 1 0 2.108306 -0.039311 1.493444 21 1 0 3.384708 0.059376 0.140615 22 8 0 1.709157 -1.106230 -0.250783 23 8 0 1.688238 1.216342 -0.116686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541092 0.000000 3 C 2.547419 1.517564 0.000000 4 C 2.922274 2.521402 1.429534 0.000000 5 C 2.524956 2.907651 2.406358 1.382986 0.000000 6 C 1.495944 2.536663 2.725593 2.393861 1.394463 7 H 1.109850 2.189771 3.264312 3.822305 3.381508 8 H 2.180235 1.109006 2.143352 2.960406 3.438168 9 H 3.521287 2.200008 1.096763 2.178952 3.394988 10 H 3.996050 3.467163 2.184917 1.082913 2.157187 11 H 3.488369 3.991040 3.399580 2.149492 1.088951 12 H 2.199642 3.502514 3.769893 3.368111 2.162604 13 H 1.111987 2.179274 3.331537 3.553082 3.061333 14 H 2.191204 1.107902 2.159352 3.425737 3.867421 15 C 3.178221 2.672864 1.872414 2.546633 3.042524 16 C 2.885593 3.116417 2.735251 2.963208 2.769867 17 C 3.387448 3.246226 3.513456 4.488366 4.601653 18 H 4.132049 3.460290 2.276665 2.720483 3.479931 19 H 3.455943 3.939492 3.453662 3.252022 2.740211 20 H 3.003436 2.895020 3.622690 4.703735 4.779274 21 H 4.459956 4.321243 4.495714 5.455405 5.578408 22 O 3.025735 3.440087 3.585054 4.118830 3.838985 23 O 3.573765 2.883294 2.632608 3.738271 4.258621 6 7 8 9 10 6 C 0.000000 7 H 2.143833 0.000000 8 H 3.225594 2.939074 0.000000 9 H 3.822354 4.158680 2.541568 0.000000 10 H 3.388547 4.903537 3.752335 2.501741 0.000000 11 H 2.157950 4.287604 4.453166 4.303207 2.500684 12 H 1.082134 2.453674 4.191666 4.863221 4.283752 13 H 2.123043 1.770030 2.286466 4.237392 4.559583 14 H 3.342117 2.318968 1.765072 2.499193 4.316582 15 C 3.066392 3.370859 3.673361 2.306403 3.183144 16 C 2.406652 2.863761 4.192185 3.513819 3.752052 17 C 3.881654 2.815931 4.270590 3.929623 5.342149 18 H 3.862673 4.433465 4.322766 2.333914 2.982901 19 H 2.528124 3.491958 4.956015 4.282156 3.914771 20 H 3.886322 2.292915 3.783326 4.065276 5.646907 21 H 4.879788 3.798910 5.322221 4.791026 6.238221 22 O 3.018843 2.480632 4.531397 4.306586 5.010578 23 O 3.964066 3.436368 3.849575 2.754451 4.413634 11 12 13 14 15 11 H 0.000000 12 H 2.507601 0.000000 13 H 3.890015 2.621569 0.000000 14 H 4.955171 4.183832 2.858136 0.000000 15 C 3.869911 3.791241 4.252299 2.752205 0.000000 16 C 3.447077 2.772814 3.965034 3.314071 1.426458 17 C 5.500247 4.274340 4.389748 2.648307 2.325147 18 H 4.145029 4.602670 5.160538 3.580906 1.086173 19 H 3.087873 2.586749 4.432656 4.291856 2.294723 20 H 5.757065 4.303074 3.839912 2.126015 2.976246 21 H 6.413822 5.162864 5.443998 3.639548 3.087236 22 O 4.571531 3.145359 4.053447 3.283952 2.307698 23 O 5.181669 4.633460 4.614196 2.380223 1.434255 16 17 18 19 20 16 C 0.000000 17 C 2.298648 0.000000 18 H 2.242504 3.210203 0.000000 19 H 1.064305 3.243488 2.817239 0.000000 20 H 2.969206 1.098152 3.945745 3.925487 0.000000 21 H 3.034312 1.097860 3.771253 3.836049 1.862549 22 O 1.386088 1.459580 3.249401 2.047105 2.083258 23 O 2.297190 1.443317 2.063520 3.313209 2.084619 21 22 23 21 H 0.000000 22 O 2.078293 0.000000 23 O 2.069489 2.326534 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822961 -1.041422 1.269520 2 6 0 -0.609005 0.459990 1.543291 3 6 0 -0.823966 1.318620 0.310592 4 6 0 -1.896659 0.963756 -0.565177 5 6 0 -2.119501 -0.381794 -0.794280 6 6 0 -1.361125 -1.322133 -0.097751 7 1 0 0.123537 -1.600144 1.423601 8 1 0 -1.311152 0.798718 2.332054 9 1 0 -0.607743 2.381646 0.472183 10 1 0 -2.412565 1.728477 -1.132402 11 1 0 -2.788306 -0.700665 -1.592300 12 1 0 -1.289179 -2.346696 -0.438497 13 1 0 -1.538811 -1.454007 2.013730 14 1 0 0.405088 0.640346 1.951376 15 6 0 0.640198 0.899130 -0.778530 16 6 0 0.624308 -0.474801 -1.161734 17 6 0 2.333678 -0.221435 0.354065 18 1 0 0.553238 1.747867 -1.450731 19 1 0 0.256389 -0.996636 -2.013243 20 1 0 2.124917 -0.481487 1.400358 21 1 0 3.391062 -0.224604 0.058726 22 8 0 1.626582 -1.168743 -0.502089 23 8 0 1.786383 1.082208 0.063986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8984507 1.0933593 1.0234277 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 383.2881522320 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= 0.999237 -0.036794 0.000845 0.013044 Ang= -4.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.480290596403E-02 A.U. after 16 cycles NFock= 15 Conv=0.52D-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 -0.001526704 -0.000153236 0.002719546 2 6 -0.002206719 0.000569735 0.001165206 3 6 0.014807142 -0.006577321 -0.012365198 4 6 -0.000634199 0.008050101 0.002825887 5 6 -0.002115064 -0.005530428 -0.000094281 6 6 0.018153716 0.005982433 -0.012171337 7 1 0.000088587 -0.000089860 -0.000432047 8 1 -0.000451129 -0.000182694 -0.000467456 9 1 -0.002352613 0.000439657 0.001387261 10 1 -0.000094032 0.000205576 0.000408477 11 1 -0.000291852 -0.000132211 0.000474535 12 1 -0.002411322 -0.001782044 0.001394067 13 1 0.000499438 0.000138196 0.000247531 14 1 -0.000280992 0.000147569 0.000444266 15 6 -0.014832151 0.005043813 0.009157259 16 6 -0.011926728 -0.004400618 0.008512092 17 6 0.000720774 -0.000194489 -0.000647317 18 1 0.003444205 -0.000748009 -0.001617840 19 1 -0.001586867 -0.000410632 -0.001343284 20 1 0.000115469 -0.000039100 0.000053684 21 1 0.000096064 -0.000021682 -0.000038764 22 8 0.002521749 -0.000683157 0.001105230 23 8 0.000263228 0.000368400 -0.000717516 ------------------------------------------------------------------- Cartesian Forces: Max 0.018153716 RMS 0.004914543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014197648 RMS 0.001695928 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 --- -0.05328 0.00223 0.00285 0.00312 0.00854 Eigenvalues --- 0.01095 0.01314 0.01606 0.01764 0.02081 Eigenvalues --- 0.02309 0.02404 0.02869 0.02990 0.03129 Eigenvalues --- 0.03275 0.03576 0.03904 0.04058 0.04208 Eigenvalues --- 0.04548 0.05563 0.05690 0.06041 0.06487 Eigenvalues --- 0.06657 0.06817 0.06988 0.07032 0.07684 Eigenvalues --- 0.08527 0.08679 0.09011 0.09083 0.10034 Eigenvalues --- 0.10115 0.10399 0.12296 0.14682 0.19274 Eigenvalues --- 0.23596 0.24101 0.24276 0.25130 0.25236 Eigenvalues --- 0.25274 0.25891 0.26191 0.26321 0.26551 Eigenvalues --- 0.26887 0.27455 0.28876 0.31578 0.31871 Eigenvalues --- 0.32050 0.33088 0.33431 0.34724 0.36120 Eigenvalues --- 0.43246 0.46461 0.61764 Eigenvectors required to have negative eigenvalues: R16 R10 D69 D63 D50 1 0.61281 0.46434 -0.19818 -0.16309 -0.15044 D76 D47 D10 D67 D29 1 0.14555 -0.14526 0.13842 0.13080 0.11791 RFO step: Lambda0=5.071007022D-03 Lambda=-3.08433657D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03446384 RMS(Int)= 0.00131420 Iteration 2 RMS(Cart)= 0.00127914 RMS(Int)= 0.00065549 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00065549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91224 -0.00001 0.00000 -0.00304 -0.00307 2.90917 R2 2.82692 0.00134 0.00000 0.00474 0.00476 2.83168 R3 2.09731 0.00001 0.00000 0.00096 0.00096 2.09827 R4 2.10135 -0.00018 0.00000 -0.00161 -0.00161 2.09974 R5 2.86778 0.00077 0.00000 0.00458 0.00456 2.87234 R6 2.09572 -0.00006 0.00000 0.00135 0.00135 2.09707 R7 2.09363 -0.00006 0.00000 -0.00179 -0.00179 2.09185 R8 2.70143 -0.00244 0.00000 -0.03659 -0.03605 2.66538 R9 2.07258 0.00010 0.00000 0.00265 0.00265 2.07523 R10 3.53835 -0.01181 0.00000 0.03902 0.03933 3.57768 R11 2.61347 0.00463 0.00000 0.03621 0.03664 2.65010 R12 2.04641 -0.00010 0.00000 -0.00138 -0.00138 2.04503 R13 2.63515 0.00025 0.00000 -0.03249 -0.03260 2.60255 R14 2.05782 -0.00009 0.00000 0.00018 0.00018 2.05800 R15 2.04494 0.00122 0.00000 0.00784 0.00784 2.05278 R16 4.54791 -0.01420 0.00000 0.14115 0.14064 4.68855 R17 2.69562 0.00227 0.00000 -0.02928 -0.02916 2.66646 R18 2.05257 0.00032 0.00000 0.00084 0.00084 2.05341 R19 2.71035 0.00024 0.00000 0.00224 0.00220 2.71255 R20 2.01124 0.00166 0.00000 0.00355 0.00355 2.01480 R21 2.61933 0.00259 0.00000 -0.00220 -0.00187 2.61745 R22 2.07521 0.00003 0.00000 -0.00032 -0.00032 2.07488 R23 2.07466 0.00010 0.00000 0.00057 0.00057 2.07522 R24 2.75821 -0.00001 0.00000 0.00521 0.00496 2.76317 R25 2.72747 0.00059 0.00000 0.00036 -0.00011 2.72737 A1 1.97700 -0.00047 0.00000 0.00008 -0.00051 1.97650 A2 1.92559 0.00002 0.00000 0.00278 0.00291 1.92850 A3 1.90918 0.00023 0.00000 -0.00011 0.00010 1.90928 A4 1.91689 -0.00002 0.00000 -0.00488 -0.00471 1.91218 A5 1.88649 0.00037 0.00000 0.00354 0.00373 1.89022 A6 1.84347 -0.00009 0.00000 -0.00147 -0.00155 1.84191 A7 1.96846 0.00036 0.00000 0.00345 0.00277 1.97122 A8 1.91348 0.00037 0.00000 -0.00019 -0.00002 1.91346 A9 1.92955 -0.00058 0.00000 -0.00068 -0.00052 1.92904 A10 1.89150 -0.00027 0.00000 -0.01362 -0.01343 1.87807 A11 1.91426 0.00001 0.00000 0.00828 0.00850 1.92276 A12 1.84193 0.00009 0.00000 0.00239 0.00232 1.84425 A13 2.05270 0.00002 0.00000 0.00122 0.00085 2.05355 A14 1.98317 -0.00035 0.00000 -0.01357 -0.01337 1.96980 A15 1.80797 -0.00022 0.00000 -0.00477 -0.00461 1.80336 A16 2.07008 -0.00094 0.00000 0.00306 0.00302 2.07310 A17 1.74651 0.00081 0.00000 0.01277 0.01296 1.75947 A18 1.72003 0.00144 0.00000 0.00681 0.00650 1.72654 A19 2.05320 -0.00054 0.00000 -0.00161 -0.00158 2.05162 A20 2.09795 0.00004 0.00000 0.01275 0.01247 2.11042 A21 2.12177 0.00043 0.00000 -0.01546 -0.01561 2.10616 A22 2.07797 -0.00076 0.00000 0.00830 0.00773 2.08570 A23 2.10048 0.00054 0.00000 -0.01664 -0.01636 2.08412 A24 2.09740 0.00020 0.00000 0.00720 0.00746 2.10487 A25 2.12427 -0.00020 0.00000 0.01790 0.01638 2.14064 A26 2.02812 0.00001 0.00000 -0.01361 -0.01308 2.01503 A27 1.61203 0.00001 0.00000 -0.04612 -0.04573 1.56630 A28 2.11453 -0.00014 0.00000 0.00179 0.00222 2.11676 A29 1.56121 0.00049 0.00000 -0.02246 -0.02210 1.53911 A30 1.71054 0.00121 0.00000 0.03910 0.03888 1.74942 A31 1.94264 -0.00001 0.00000 -0.00183 -0.00223 1.94041 A32 1.69341 0.00109 0.00000 0.00299 0.00300 1.69642 A33 1.82826 0.00096 0.00000 -0.00072 -0.00060 1.82766 A34 2.19627 -0.00066 0.00000 0.00571 0.00570 2.20197 A35 1.86466 -0.00043 0.00000 0.00381 0.00416 1.86882 A36 1.90475 -0.00049 0.00000 -0.01114 -0.01125 1.89349 A37 1.80240 0.00155 0.00000 -0.00294 -0.00289 1.79951 A38 1.46650 -0.00102 0.00000 -0.11841 -0.11706 1.34944 A39 1.78224 0.00028 0.00000 -0.00410 -0.00383 1.77841 A40 2.33371 -0.00032 0.00000 0.02211 0.01631 2.35002 A41 1.92443 -0.00050 0.00000 0.01087 0.00975 1.93418 A42 1.96627 0.00053 0.00000 0.01681 0.01298 1.97925 A43 2.02497 -0.00005 0.00000 0.00021 0.00020 2.02516 A44 1.88924 0.00007 0.00000 -0.00384 -0.00369 1.88555 A45 1.91059 0.00010 0.00000 -0.00114 -0.00097 1.90962 A46 1.88275 -0.00019 0.00000 0.00032 0.00047 1.88322 A47 1.88994 -0.00012 0.00000 0.00324 0.00338 1.89331 A48 1.85942 0.00022 0.00000 0.00134 0.00066 1.86007 A49 1.88023 -0.00007 0.00000 -0.00641 -0.00613 1.87411 A50 1.88157 0.00076 0.00000 -0.00076 -0.00134 1.88024 D1 -0.12607 -0.00008 0.00000 -0.06371 -0.06364 -0.18971 D2 1.98326 0.00008 0.00000 -0.07888 -0.07890 1.90436 D3 -2.27634 0.00007 0.00000 -0.07648 -0.07639 -2.35273 D4 2.03087 -0.00044 0.00000 -0.06794 -0.06797 1.96289 D5 -2.14299 -0.00027 0.00000 -0.08311 -0.08322 -2.22622 D6 -0.11941 -0.00028 0.00000 -0.08071 -0.08072 -0.20013 D7 -2.23167 -0.00040 0.00000 -0.06819 -0.06814 -2.29980 D8 -0.12234 -0.00024 0.00000 -0.08337 -0.08339 -0.20573 D9 1.90124 -0.00025 0.00000 -0.08097 -0.08088 1.82036 D10 -0.45946 -0.00120 0.00000 0.09314 0.09331 -0.36615 D11 2.87294 0.00074 0.00000 0.05780 0.05788 2.93082 D12 1.12555 -0.00063 0.00000 0.03909 0.03858 1.16413 D13 -2.62116 -0.00087 0.00000 0.09317 0.09345 -2.52771 D14 0.71124 0.00106 0.00000 0.05782 0.05801 0.76925 D15 -1.03615 -0.00030 0.00000 0.03911 0.03872 -0.99743 D16 1.65894 -0.00096 0.00000 0.09554 0.09574 1.75468 D17 -1.29184 0.00098 0.00000 0.06020 0.06030 -1.23154 D18 -3.03923 -0.00039 0.00000 0.04148 0.04101 -2.99822 D19 0.68178 0.00190 0.00000 0.02306 0.02312 0.70490 D20 -3.07167 -0.00037 0.00000 0.00984 0.00984 -3.06183 D21 -1.22467 0.00105 0.00000 0.01011 0.01000 -1.21468 D22 -1.44004 0.00137 0.00000 0.03056 0.03067 -1.40937 D23 1.08969 -0.00089 0.00000 0.01734 0.01740 1.10709 D24 2.93669 0.00053 0.00000 0.01761 0.01755 2.95424 D25 2.84055 0.00141 0.00000 0.03078 0.03082 2.87137 D26 -0.91291 -0.00086 0.00000 0.01755 0.01755 -0.89536 D27 0.93409 0.00056 0.00000 0.01783 0.01770 0.95179 D28 -0.68462 -0.00159 0.00000 0.00415 0.00424 -0.68038 D29 2.60796 -0.00115 0.00000 0.03709 0.03719 2.64515 D30 3.09975 0.00056 0.00000 0.02396 0.02415 3.12389 D31 0.10914 0.00100 0.00000 0.05690 0.05710 0.16624 D32 1.25677 -0.00133 0.00000 0.00697 0.00727 1.26404 D33 -1.73384 -0.00089 0.00000 0.03992 0.04022 -1.69362 D34 1.10028 -0.00023 0.00000 0.00969 0.00968 1.10997 D35 -2.86265 -0.00032 0.00000 0.01748 0.01728 -2.84537 D36 -0.90857 -0.00025 0.00000 0.00648 0.00619 -0.90238 D37 -1.02580 -0.00050 0.00000 0.00503 0.00530 -1.02050 D38 1.29445 -0.00059 0.00000 0.01283 0.01289 1.30735 D39 -3.03466 -0.00052 0.00000 0.00183 0.00181 -3.03285 D40 3.14155 -0.00017 0.00000 -0.00385 -0.00371 3.13785 D41 -0.82138 -0.00026 0.00000 0.00395 0.00389 -0.81749 D42 1.13270 -0.00019 0.00000 -0.00705 -0.00720 1.12550 D43 0.07776 0.00024 0.00000 0.02153 0.02143 0.09919 D44 -2.93423 0.00033 0.00000 0.03099 0.03068 -2.90354 D45 3.06618 -0.00024 0.00000 -0.00928 -0.00887 3.05731 D46 0.05419 -0.00015 0.00000 0.00017 0.00039 0.05458 D47 0.51476 0.00120 0.00000 -0.07096 -0.07134 0.44343 D48 -2.82700 -0.00082 0.00000 -0.03541 -0.03539 -2.86240 D49 -1.09858 0.00089 0.00000 -0.00315 -0.00313 -1.10172 D50 -2.75620 0.00113 0.00000 -0.08221 -0.08251 -2.83871 D51 0.18522 -0.00088 0.00000 -0.04666 -0.04657 0.13865 D52 1.91364 0.00083 0.00000 -0.01440 -0.01431 1.89933 D53 -1.10158 0.00007 0.00000 -0.01077 -0.01044 -1.11202 D54 2.85045 0.00051 0.00000 -0.00657 -0.00768 2.84277 D55 0.89665 0.00016 0.00000 -0.00147 -0.00224 0.89441 D56 1.02278 -0.00011 0.00000 0.00554 0.00634 1.02912 D57 -1.30838 0.00033 0.00000 0.00974 0.00910 -1.29927 D58 3.02101 -0.00001 0.00000 0.01484 0.01454 3.03555 D59 -3.14147 -0.00008 0.00000 0.00670 0.00760 -3.13387 D60 0.81057 0.00036 0.00000 0.01090 0.01036 0.82092 D61 -1.14323 0.00001 0.00000 0.01601 0.01580 -1.12744 D62 0.00245 -0.00012 0.00000 -0.00829 -0.00849 -0.00604 D63 1.65080 -0.00014 0.00000 -0.17220 -0.17308 1.47773 D64 -1.89082 -0.00098 0.00000 -0.00634 -0.00641 -1.89724 D65 -2.02795 -0.00119 0.00000 -0.01537 -0.01521 -2.04316 D66 -0.37959 -0.00121 0.00000 -0.17927 -0.17980 -0.55939 D67 2.36197 -0.00205 0.00000 -0.01341 -0.01314 2.34883 D68 1.98865 0.00077 0.00000 -0.00794 -0.00800 1.98066 D69 -2.64617 0.00075 0.00000 -0.17184 -0.17259 -2.81876 D70 0.09538 -0.00009 0.00000 -0.00598 -0.00592 0.08946 D71 1.90741 0.00018 0.00000 0.03820 0.03799 1.94540 D72 -0.15521 -0.00007 0.00000 0.03888 0.03891 -0.11630 D73 -2.57781 0.00163 0.00000 0.03732 0.03717 -2.54064 D74 -1.90438 -0.00155 0.00000 -0.02733 -0.02716 -1.93154 D75 0.00218 0.00015 0.00000 -0.02867 -0.02875 -0.02657 D76 2.83378 -0.00065 0.00000 0.10150 0.10099 2.93477 D77 1.95514 0.00011 0.00000 0.04919 0.04908 2.00422 D78 -2.12411 -0.00004 0.00000 0.04718 0.04726 -2.07685 D79 -0.09812 -0.00016 0.00000 0.05177 0.05174 -0.04638 D80 -1.88287 -0.00002 0.00000 -0.05164 -0.05155 -1.93443 D81 2.17738 0.00006 0.00000 -0.05338 -0.05349 2.12389 D82 0.15621 0.00023 0.00000 -0.05602 -0.05603 0.10018 Item Value Threshold Converged? Maximum Force 0.014198 0.000450 NO RMS Force 0.001696 0.000300 NO Maximum Displacement 0.150638 0.001800 NO RMS Displacement 0.034648 0.001200 NO Predicted change in Energy= 8.943729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782164 -0.843108 1.433798 2 6 0 -0.714634 0.694853 1.425064 3 6 0 -0.951841 1.290526 0.046938 4 6 0 -1.956447 0.708449 -0.753899 5 6 0 -2.081994 -0.687969 -0.723797 6 6 0 -1.317099 -1.418830 0.157956 7 1 0 0.218574 -1.274989 1.645693 8 1 0 -1.488374 1.105922 2.106115 9 1 0 -0.824632 2.381096 0.025868 10 1 0 -2.489480 1.294921 -1.490815 11 1 0 -2.682558 -1.187418 -1.482674 12 1 0 -1.192017 -2.491559 0.041269 13 1 0 -1.434064 -1.179066 2.268532 14 1 0 0.255154 1.043076 1.829546 15 6 0 0.601214 0.795067 -0.915789 16 6 0 0.698174 -0.607121 -1.040182 17 6 0 2.355452 0.039327 0.409615 18 1 0 0.488377 1.504817 -1.730811 19 1 0 0.298910 -1.328749 -1.715896 20 1 0 2.179487 -0.049099 1.489792 21 1 0 3.406673 0.068894 0.093363 22 8 0 1.720392 -1.102187 -0.247417 23 8 0 1.694344 1.221441 -0.088926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539467 0.000000 3 C 2.550405 1.519975 0.000000 4 C 2.927847 2.508020 1.410456 0.000000 5 C 2.523657 2.898184 2.405353 1.402374 0.000000 6 C 1.498461 2.536963 2.736119 2.401159 1.377211 7 H 1.110359 2.190851 3.241566 3.797734 3.354353 8 H 2.179325 1.109722 2.135920 2.925193 3.402768 9 H 3.518460 2.193915 1.098166 2.164900 3.400312 10 H 4.004929 3.465907 2.174635 1.082183 2.164767 11 H 3.497980 3.983793 3.387522 2.157003 1.089046 12 H 2.196477 3.506566 3.789708 3.384775 2.151818 13 H 1.111135 2.177290 3.356621 3.601484 3.100809 14 H 2.188683 1.106957 2.166970 3.417213 3.870186 15 C 3.180866 2.687209 1.893226 2.564243 3.071785 16 C 2.892692 3.125476 2.739606 2.976524 2.799280 17 C 3.416471 3.299436 3.554606 4.515968 4.637295 18 H 4.140263 3.473157 2.297942 2.750585 3.525506 19 H 3.365285 3.871416 3.395962 3.187828 2.657736 20 H 3.066751 2.988912 3.698870 4.765918 4.844414 21 H 4.491644 4.376120 4.526719 5.467169 5.600540 22 O 3.025953 3.457730 3.598964 4.129657 3.854432 23 O 3.565689 2.893550 2.650570 3.746147 4.278976 6 7 8 9 10 6 C 0.000000 7 H 2.142974 0.000000 8 H 3.193592 2.965535 0.000000 9 H 3.833981 4.132682 2.528645 0.000000 10 H 3.384874 4.876031 3.738427 2.500365 0.000000 11 H 2.147021 4.267425 4.423222 4.296729 2.489850 12 H 1.086282 2.458452 4.158520 4.886510 4.285805 13 H 2.127368 1.768712 2.291397 4.251553 4.622467 14 H 3.365587 2.325632 1.766446 2.491884 4.315234 15 C 3.119967 3.315529 3.687128 2.331361 3.183222 16 C 2.481075 2.808912 4.196986 3.519210 3.739248 17 C 3.959442 2.796705 4.334828 3.967881 5.353646 18 H 3.921084 4.381882 4.334589 2.361732 2.994877 19 H 2.476069 3.362978 4.871321 4.249592 3.835287 20 H 3.984478 2.317821 3.894501 4.132027 5.699971 21 H 4.952930 3.792061 5.393337 4.822320 6.227149 22 O 3.080737 2.422640 4.550938 4.322625 5.001518 23 O 4.012576 3.379195 3.867976 2.775466 4.413057 11 12 13 14 15 11 H 0.000000 12 H 2.498980 0.000000 13 H 3.953524 2.596522 0.000000 14 H 4.957425 4.217332 2.825612 0.000000 15 C 3.877469 3.864395 4.263737 2.778152 0.000000 16 C 3.458597 2.879838 3.977580 3.339873 1.411030 17 C 5.519711 4.373283 4.393231 2.726713 2.324907 18 H 4.167077 4.683483 5.185918 3.597740 1.086618 19 H 2.993914 2.581205 4.347558 4.265867 2.289574 20 H 5.811266 4.408047 3.865361 2.238601 2.998396 21 H 6.414121 5.263705 5.451743 3.727657 3.068601 22 O 4.573740 3.239726 4.035654 3.326086 2.301923 23 O 5.186753 4.704721 4.594232 2.404914 1.435420 16 17 18 19 20 16 C 0.000000 17 C 2.294859 0.000000 18 H 2.231875 3.196100 0.000000 19 H 1.066184 3.258649 2.839932 0.000000 20 H 2.984367 1.097982 3.955602 3.930713 0.000000 21 H 3.012953 1.098160 3.729066 3.858110 1.862772 22 O 1.385097 1.462206 3.242651 2.056300 2.082705 23 O 2.289297 1.443261 2.056804 3.331326 2.083743 21 22 23 21 H 0.000000 22 O 2.081131 0.000000 23 O 2.072116 2.329172 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826471 -1.054333 1.248878 2 6 0 -0.632791 0.444445 1.542329 3 6 0 -0.832549 1.319079 0.315367 4 6 0 -1.888748 0.988904 -0.559170 5 6 0 -2.128417 -0.371284 -0.802273 6 6 0 -1.418340 -1.320857 -0.101692 7 1 0 0.137224 -1.597224 1.346127 8 1 0 -1.363979 0.771545 2.310347 9 1 0 -0.616292 2.378571 0.506884 10 1 0 -2.378333 1.750354 -1.152145 11 1 0 -2.774789 -0.660930 -1.629516 12 1 0 -1.382939 -2.355409 -0.431019 13 1 0 -1.496285 -1.497133 2.016927 14 1 0 0.365931 0.627742 1.983137 15 6 0 0.665821 0.904138 -0.764916 16 6 0 0.646038 -0.448499 -1.166148 17 6 0 2.363779 -0.235934 0.340690 18 1 0 0.604429 1.768428 -1.420638 19 1 0 0.182753 -0.987585 -1.960818 20 1 0 2.190822 -0.523249 1.386204 21 1 0 3.410996 -0.227009 0.010218 22 8 0 1.631147 -1.170318 -0.512670 23 8 0 1.797670 1.070062 0.102157 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9017543 1.0804539 1.0096225 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 382.6217940441 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= 0.999977 -0.006154 0.001457 0.002604 Ang= -0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.379511381357E-02 A.U. after 16 cycles NFock= 15 Conv=0.85D-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 -0.001037075 -0.000566846 0.000879507 2 6 -0.000267652 0.000267244 -0.000333810 3 6 -0.001535290 -0.000172399 -0.000290352 4 6 0.001952825 0.004830229 0.000592850 5 6 -0.001560836 -0.003996151 -0.000021607 6 6 0.006631448 0.000712379 -0.004137848 7 1 0.000128018 0.000107877 -0.000217029 8 1 -0.000244897 -0.000190923 -0.000207920 9 1 0.000192761 -0.000295491 -0.000399940 10 1 -0.000318042 0.000247153 0.000244976 11 1 -0.000512789 0.000028256 0.000495912 12 1 -0.002014916 -0.000275903 0.001182558 13 1 0.000173470 -0.000066032 0.000018217 14 1 0.000025175 0.000193834 -0.000109289 15 6 0.001123522 -0.001160168 -0.000302879 16 6 -0.003586663 0.000876290 0.002033200 17 6 0.000127047 -0.000516424 0.000062724 18 1 -0.000233194 -0.000001558 0.000502260 19 1 -0.000267696 -0.000276341 -0.000319203 20 1 0.000097084 0.000111993 -0.000047947 21 1 0.000004181 -0.000084095 0.000018854 22 8 0.001561888 0.000011266 0.000782206 23 8 -0.000438370 0.000215810 -0.000425442 ------------------------------------------------------------------- Cartesian Forces: Max 0.006631448 RMS 0.001444962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003708044 RMS 0.000498230 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 --- -0.05316 0.00162 0.00296 0.00315 0.00954 Eigenvalues --- 0.01127 0.01397 0.01559 0.01863 0.02070 Eigenvalues --- 0.02292 0.02378 0.02842 0.02990 0.03127 Eigenvalues --- 0.03258 0.03557 0.03889 0.03988 0.04208 Eigenvalues --- 0.04510 0.05518 0.05687 0.05998 0.06486 Eigenvalues --- 0.06645 0.06800 0.06955 0.07023 0.07646 Eigenvalues --- 0.08514 0.08689 0.09009 0.09073 0.09980 Eigenvalues --- 0.10097 0.10367 0.12223 0.14606 0.19204 Eigenvalues --- 0.23582 0.24090 0.24263 0.25129 0.25236 Eigenvalues --- 0.25274 0.25880 0.26188 0.26319 0.26539 Eigenvalues --- 0.26885 0.27450 0.28846 0.31557 0.31832 Eigenvalues --- 0.32016 0.33064 0.33386 0.34694 0.36083 Eigenvalues --- 0.43233 0.46442 0.61754 Eigenvectors required to have negative eigenvalues: R16 R10 D69 D63 D50 1 0.59588 0.48170 -0.20263 -0.16755 -0.14627 D76 D47 D67 D10 D29 1 0.14250 -0.14200 0.13705 0.13590 0.11921 RFO step: Lambda0=4.815172634D-05 Lambda=-1.07500061D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04073844 RMS(Int)= 0.00106538 Iteration 2 RMS(Cart)= 0.00124065 RMS(Int)= 0.00027366 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00027365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90917 0.00046 0.00000 -0.00069 -0.00030 2.90887 R2 2.83168 0.00008 0.00000 0.00459 0.00454 2.83623 R3 2.09827 0.00003 0.00000 0.00290 0.00290 2.10118 R4 2.09974 -0.00007 0.00000 -0.00374 -0.00374 2.09600 R5 2.87234 -0.00045 0.00000 -0.00495 -0.00462 2.86772 R6 2.09707 -0.00003 0.00000 0.00163 0.00163 2.09870 R7 2.09185 0.00004 0.00000 -0.00069 -0.00069 2.09115 R8 2.66538 -0.00180 0.00000 -0.01749 -0.01765 2.64773 R9 2.07523 -0.00026 0.00000 -0.00601 -0.00601 2.06922 R10 3.57768 0.00001 0.00000 0.11841 0.11833 3.69601 R11 2.65010 0.00371 0.00000 0.01033 0.01021 2.66031 R12 2.04503 0.00012 0.00000 0.00126 0.00126 2.04629 R13 2.60255 0.00034 0.00000 0.00449 0.00453 2.60708 R14 2.05800 -0.00008 0.00000 -0.00190 -0.00190 2.05610 R15 2.05278 -0.00009 0.00000 0.00383 0.00383 2.05661 R16 4.68855 -0.00230 0.00000 -0.11737 -0.11744 4.57111 R17 2.66646 -0.00042 0.00000 -0.01043 -0.01044 2.65602 R18 2.05341 -0.00035 0.00000 -0.00716 -0.00716 2.04625 R19 2.71255 -0.00019 0.00000 -0.01176 -0.01177 2.70078 R20 2.01480 0.00049 0.00000 0.00538 0.00538 2.02018 R21 2.61745 0.00158 0.00000 0.01401 0.01418 2.63163 R22 2.07488 -0.00007 0.00000 -0.00111 -0.00111 2.07378 R23 2.07522 0.00000 0.00000 0.00101 0.00101 2.07623 R24 2.76317 -0.00043 0.00000 -0.00361 -0.00376 2.75941 R25 2.72737 0.00028 0.00000 0.00362 0.00336 2.73073 A1 1.97650 -0.00001 0.00000 -0.00692 -0.00749 1.96900 A2 1.92850 0.00002 0.00000 -0.00266 -0.00257 1.92593 A3 1.90928 -0.00003 0.00000 0.00870 0.00879 1.91807 A4 1.91218 -0.00015 0.00000 -0.00986 -0.00980 1.90237 A5 1.89022 0.00015 0.00000 0.01406 0.01427 1.90449 A6 1.84191 0.00002 0.00000 -0.00255 -0.00257 1.83934 A7 1.97122 0.00042 0.00000 -0.00193 -0.00199 1.96923 A8 1.91346 0.00003 0.00000 -0.00082 -0.00084 1.91262 A9 1.92904 -0.00021 0.00000 -0.00046 -0.00044 1.92860 A10 1.87807 -0.00024 0.00000 -0.00720 -0.00724 1.87083 A11 1.92276 -0.00019 0.00000 0.00477 0.00483 1.92759 A12 1.84425 0.00017 0.00000 0.00596 0.00596 1.85021 A13 2.05355 0.00022 0.00000 0.00604 0.00539 2.05894 A14 1.96980 0.00024 0.00000 0.01178 0.01146 1.98126 A15 1.80336 -0.00076 0.00000 -0.01901 -0.01903 1.78433 A16 2.07310 -0.00042 0.00000 0.01450 0.01401 2.08711 A17 1.75947 0.00039 0.00000 -0.01682 -0.01665 1.74282 A18 1.72654 0.00027 0.00000 -0.01529 -0.01516 1.71137 A19 2.05162 -0.00010 0.00000 -0.00222 -0.00220 2.04942 A20 2.11042 0.00002 0.00000 0.00736 0.00734 2.11776 A21 2.10616 0.00011 0.00000 -0.00536 -0.00534 2.10082 A22 2.08570 -0.00060 0.00000 -0.00255 -0.00235 2.08335 A23 2.08412 0.00033 0.00000 -0.00068 -0.00079 2.08333 A24 2.10487 0.00027 0.00000 0.00232 0.00222 2.10709 A25 2.14064 -0.00021 0.00000 0.00611 0.00556 2.14621 A26 2.01503 0.00006 0.00000 -0.00870 -0.00868 2.00636 A27 1.56630 -0.00038 0.00000 -0.00956 -0.00997 1.55633 A28 2.11676 -0.00001 0.00000 -0.00707 -0.00869 2.10807 A29 1.53911 0.00059 0.00000 0.02747 0.02779 1.56690 A30 1.74942 0.00081 0.00000 0.04422 0.04431 1.79373 A31 1.94041 -0.00007 0.00000 -0.01245 -0.01252 1.92790 A32 1.69642 -0.00030 0.00000 -0.03341 -0.03287 1.66354 A33 1.82766 0.00018 0.00000 -0.01179 -0.01169 1.81597 A34 2.20197 0.00031 0.00000 0.02813 0.02769 2.22966 A35 1.86882 0.00004 0.00000 0.01185 0.01131 1.88013 A36 1.89349 -0.00017 0.00000 0.00673 0.00583 1.89932 A37 1.79951 0.00073 0.00000 0.01956 0.01912 1.81863 A38 1.34944 -0.00050 0.00000 -0.02559 -0.02547 1.32397 A39 1.77841 0.00007 0.00000 0.00257 0.00290 1.78131 A40 2.35002 0.00004 0.00000 0.00391 0.00431 2.35434 A41 1.93418 -0.00024 0.00000 -0.00509 -0.00539 1.92879 A42 1.97925 0.00013 0.00000 0.00225 0.00217 1.98143 A43 2.02516 -0.00006 0.00000 -0.00185 -0.00186 2.02330 A44 1.88555 0.00017 0.00000 0.00396 0.00413 1.88968 A45 1.90962 0.00004 0.00000 -0.00438 -0.00424 1.90538 A46 1.88322 -0.00001 0.00000 -0.00085 -0.00068 1.88254 A47 1.89331 0.00007 0.00000 0.00104 0.00122 1.89453 A48 1.86007 -0.00023 0.00000 0.00253 0.00181 1.86188 A49 1.87411 0.00002 0.00000 -0.00132 -0.00165 1.87246 A50 1.88024 0.00042 0.00000 0.00012 -0.00060 1.87963 D1 -0.18971 0.00013 0.00000 -0.05462 -0.05454 -0.24425 D2 1.90436 0.00012 0.00000 -0.06559 -0.06558 1.83879 D3 -2.35273 0.00022 0.00000 -0.05911 -0.05908 -2.41181 D4 1.96289 -0.00006 0.00000 -0.07461 -0.07458 1.88832 D5 -2.22622 -0.00006 0.00000 -0.08559 -0.08561 -2.31183 D6 -0.20013 0.00004 0.00000 -0.07910 -0.07912 -0.27925 D7 -2.29980 -0.00003 0.00000 -0.07413 -0.07403 -2.37384 D8 -0.20573 -0.00004 0.00000 -0.08511 -0.08507 -0.29080 D9 1.82036 0.00006 0.00000 -0.07862 -0.07857 1.74179 D10 -0.36615 -0.00050 0.00000 0.04413 0.04416 -0.32199 D11 2.93082 0.00069 0.00000 0.11417 0.11418 3.04500 D12 1.16413 -0.00003 0.00000 0.07044 0.07064 1.23477 D13 -2.52771 -0.00040 0.00000 0.05999 0.05997 -2.46775 D14 0.76925 0.00078 0.00000 0.13003 0.12999 0.89925 D15 -0.99743 0.00006 0.00000 0.08631 0.08645 -0.91098 D16 1.75468 -0.00043 0.00000 0.06058 0.06054 1.81522 D17 -1.23154 0.00075 0.00000 0.13062 0.13057 -1.10097 D18 -2.99822 0.00003 0.00000 0.08690 0.08702 -2.91120 D19 0.70490 0.00039 0.00000 0.03541 0.03536 0.74026 D20 -3.06183 0.00029 0.00000 0.08818 0.08824 -2.97359 D21 -1.21468 0.00031 0.00000 0.06537 0.06531 -1.14937 D22 -1.40937 0.00026 0.00000 0.04259 0.04256 -1.36680 D23 1.10709 0.00015 0.00000 0.09537 0.09544 1.20253 D24 2.95424 0.00017 0.00000 0.07256 0.07251 3.02675 D25 2.87137 0.00029 0.00000 0.03703 0.03700 2.90837 D26 -0.89536 0.00019 0.00000 0.08980 0.08989 -0.80547 D27 0.95179 0.00020 0.00000 0.06699 0.06695 1.01875 D28 -0.68038 -0.00001 0.00000 0.01272 0.01293 -0.66745 D29 2.64515 -0.00017 0.00000 0.01462 0.01479 2.65994 D30 3.12389 -0.00016 0.00000 -0.04201 -0.04205 3.08184 D31 0.16624 -0.00031 0.00000 -0.04012 -0.04020 0.12604 D32 1.26404 -0.00059 0.00000 -0.01837 -0.01825 1.24579 D33 -1.69362 -0.00074 0.00000 -0.01647 -0.01639 -1.71001 D34 1.10997 -0.00016 0.00000 -0.00170 -0.00216 1.10781 D35 -2.84537 -0.00003 0.00000 0.00355 0.00361 -2.84176 D36 -0.90238 -0.00027 0.00000 -0.00318 -0.00321 -0.90559 D37 -1.02050 -0.00027 0.00000 0.00551 0.00509 -1.01541 D38 1.30735 -0.00014 0.00000 0.01076 0.01086 1.31821 D39 -3.03285 -0.00038 0.00000 0.00403 0.00404 -3.02880 D40 3.13785 -0.00004 0.00000 0.00013 -0.00023 3.13761 D41 -0.81749 0.00010 0.00000 0.00538 0.00553 -0.81195 D42 1.12550 -0.00015 0.00000 -0.00136 -0.00128 1.12422 D43 0.09919 -0.00035 0.00000 -0.03124 -0.03116 0.06803 D44 -2.90354 -0.00039 0.00000 -0.02408 -0.02408 -2.92763 D45 3.05731 -0.00021 0.00000 -0.03172 -0.03159 3.02572 D46 0.05458 -0.00025 0.00000 -0.02456 -0.02452 0.03006 D47 0.44343 0.00055 0.00000 0.00159 0.00144 0.44487 D48 -2.86240 -0.00069 0.00000 -0.07248 -0.07243 -2.93483 D49 -1.10172 0.00062 0.00000 -0.00438 -0.00444 -1.10616 D50 -2.83871 0.00059 0.00000 -0.00590 -0.00598 -2.84470 D51 0.13865 -0.00065 0.00000 -0.07998 -0.07986 0.05879 D52 1.89933 0.00066 0.00000 -0.01187 -0.01186 1.88747 D53 -1.11202 0.00005 0.00000 -0.00837 -0.00778 -1.11980 D54 2.84277 0.00013 0.00000 -0.00789 -0.00758 2.83519 D55 0.89441 0.00007 0.00000 -0.00630 -0.00592 0.88849 D56 1.02912 -0.00016 0.00000 -0.00257 -0.00257 1.02655 D57 -1.29927 -0.00008 0.00000 -0.00209 -0.00237 -1.30164 D58 3.03555 -0.00014 0.00000 -0.00049 -0.00072 3.03484 D59 -3.13387 0.00000 0.00000 -0.00124 -0.00054 -3.13441 D60 0.82092 0.00008 0.00000 -0.00077 -0.00034 0.82058 D61 -1.12744 0.00002 0.00000 0.00083 0.00131 -1.12613 D62 -0.00604 -0.00009 0.00000 -0.00645 -0.00620 -0.01224 D63 1.47773 -0.00007 0.00000 -0.02304 -0.02302 1.45470 D64 -1.89724 -0.00043 0.00000 -0.01682 -0.01661 -1.91385 D65 -2.04316 0.00018 0.00000 0.03292 0.03339 -2.00978 D66 -0.55939 0.00020 0.00000 0.01633 0.01656 -0.54283 D67 2.34883 -0.00016 0.00000 0.02255 0.02298 2.37181 D68 1.98066 0.00011 0.00000 -0.02011 -0.02015 1.96050 D69 -2.81876 0.00012 0.00000 -0.03670 -0.03697 -2.85574 D70 0.08946 -0.00024 0.00000 -0.03048 -0.03056 0.05890 D71 1.94540 0.00014 0.00000 0.04685 0.04663 1.99204 D72 -0.11630 0.00012 0.00000 0.06137 0.06150 -0.05479 D73 -2.54064 -0.00018 0.00000 0.00734 0.00753 -2.53311 D74 -1.93154 -0.00056 0.00000 -0.03358 -0.03328 -1.96482 D75 -0.02657 0.00022 0.00000 -0.01211 -0.01227 -0.03884 D76 2.93477 -0.00006 0.00000 -0.00682 -0.00676 2.92801 D77 2.00422 -0.00009 0.00000 0.04843 0.04834 2.05256 D78 -2.07685 -0.00006 0.00000 0.04814 0.04825 -2.02860 D79 -0.04638 -0.00010 0.00000 0.05022 0.05025 0.00387 D80 -1.93443 -0.00011 0.00000 -0.07264 -0.07253 -2.00695 D81 2.12389 -0.00011 0.00000 -0.06800 -0.06811 2.05578 D82 0.10018 -0.00001 0.00000 -0.06884 -0.06885 0.03133 Item Value Threshold Converged? Maximum Force 0.003708 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.184140 0.001800 NO RMS Displacement 0.040820 0.001200 NO Predicted change in Energy=-6.524937D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747460 -0.828459 1.414007 2 6 0 -0.757508 0.710725 1.430848 3 6 0 -0.990478 1.313042 0.057589 4 6 0 -1.967283 0.728445 -0.759250 5 6 0 -2.078722 -0.674685 -0.733920 6 6 0 -1.293596 -1.400098 0.138248 7 1 0 0.285383 -1.210063 1.568678 8 1 0 -1.575616 1.070474 2.090145 9 1 0 -0.834979 2.396395 0.023532 10 1 0 -2.494362 1.306034 -1.508347 11 1 0 -2.677170 -1.176163 -1.491688 12 1 0 -1.216074 -2.482022 0.049647 13 1 0 -1.336621 -1.219172 2.268678 14 1 0 0.181140 1.099632 1.869293 15 6 0 0.621487 0.774263 -0.910201 16 6 0 0.686602 -0.625799 -1.015217 17 6 0 2.372300 0.013247 0.409538 18 1 0 0.503468 1.494287 -1.710295 19 1 0 0.266689 -1.353166 -1.676612 20 1 0 2.246175 -0.064725 1.496870 21 1 0 3.409075 0.037278 0.046703 22 8 0 1.706777 -1.128488 -0.211552 23 8 0 1.692222 1.197312 -0.063353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539309 0.000000 3 C 2.546557 1.517531 0.000000 4 C 2.938531 2.502079 1.401117 0.000000 5 C 2.531698 2.889842 2.400379 1.407776 0.000000 6 C 1.500866 2.532544 2.731211 2.406252 1.379609 7 H 1.111895 2.189988 3.205818 3.775125 3.343288 8 H 2.179208 1.110582 2.128969 2.896453 3.357683 9 H 3.512942 2.197277 1.094986 2.162619 3.398847 10 H 4.018442 3.465534 2.171146 1.082851 2.166966 11 H 3.505388 3.973244 3.382504 2.160540 1.088041 12 H 2.194391 3.508794 3.801772 3.394957 2.150490 13 H 1.109158 2.182163 3.379473 3.655037 3.140506 14 H 2.187948 1.106590 2.168064 3.415075 3.877098 15 C 3.137623 2.717752 1.955846 2.593572 3.069471 16 C 2.828203 3.139265 2.778959 2.990418 2.780024 17 C 3.383834 3.365301 3.622377 4.550776 4.646757 18 H 4.089160 3.474307 2.321667 2.756014 3.510762 19 H 3.294805 3.868453 3.420027 3.188305 2.617242 20 H 3.090632 3.102868 3.800749 4.844835 4.904407 21 H 4.460472 4.441824 4.580803 5.480192 5.588576 22 O 2.959010 3.486099 3.648108 4.152938 3.848222 23 O 3.498341 2.910426 2.687917 3.754475 4.263103 6 7 8 9 10 6 C 0.000000 7 H 2.139023 0.000000 8 H 3.161196 2.989330 0.000000 9 H 3.825813 4.080347 2.564664 0.000000 10 H 3.387663 4.850341 3.721388 2.507807 0.000000 11 H 2.149678 4.259543 4.369248 4.295664 2.488975 12 H 1.088311 2.485901 4.112558 4.893350 4.290773 13 H 2.138533 1.766630 2.308997 4.285400 4.688598 14 H 3.379351 2.331508 1.770824 2.474051 4.313857 15 C 3.081336 3.193017 3.730560 2.371595 3.216998 16 C 2.418926 2.679338 4.199791 3.539473 3.754156 17 C 3.938266 2.682409 4.419074 4.014354 5.388319 18 H 3.876082 4.255906 4.352649 2.368838 3.010516 19 H 2.393827 3.248497 4.843198 4.261850 3.837064 20 H 4.019832 2.271929 4.030724 4.209673 5.777802 21 H 4.918287 3.691846 5.485462 4.855715 6.235262 22 O 3.032882 2.279525 4.572456 4.352079 5.025748 23 O 3.962611 3.230817 3.915662 2.798588 4.430272 11 12 13 14 15 11 H 0.000000 12 H 2.493148 0.000000 13 H 3.992403 2.556056 0.000000 14 H 4.964411 4.253418 2.799993 0.000000 15 C 3.876006 3.860224 4.232404 2.832906 0.000000 16 C 3.441640 2.863507 3.902498 3.398971 1.405504 17 C 5.525080 4.385467 4.327974 2.848210 2.320820 18 H 4.158792 4.676030 5.155678 3.615674 1.082827 19 H 2.954968 2.540250 4.260736 4.312421 2.288934 20 H 5.865671 4.463736 3.842507 2.399749 3.022830 21 H 6.393862 5.266772 5.388643 3.856163 3.038003 22 O 4.567276 3.231615 3.927091 3.409106 2.299223 23 O 5.173500 4.691317 4.522351 2.455205 1.429194 16 17 18 19 20 16 C 0.000000 17 C 2.297801 0.000000 18 H 2.238624 3.190566 0.000000 19 H 1.069033 3.263848 2.857479 0.000000 20 H 3.009594 1.097396 3.969062 3.955936 0.000000 21 H 2.996533 1.098694 3.694925 3.844182 1.861647 22 O 1.392599 1.460217 3.251636 2.066575 2.083567 23 O 2.289334 1.445041 2.052741 3.337616 2.081802 21 22 23 21 H 0.000000 22 O 2.079309 0.000000 23 O 2.074940 2.330562 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748881 -0.988354 1.290184 2 6 0 -0.676765 0.531321 1.524405 3 6 0 -0.906536 1.333914 0.257145 4 6 0 -1.930167 0.920794 -0.605781 5 6 0 -2.115445 -0.464367 -0.775593 6 6 0 -1.351615 -1.344647 -0.037357 7 1 0 0.265279 -1.438837 1.359855 8 1 0 -1.460403 0.833605 2.250993 9 1 0 -0.694449 2.402015 0.371922 10 1 0 -2.441613 1.624615 -1.250472 11 1 0 -2.755666 -0.822493 -1.579145 12 1 0 -1.333594 -2.405417 -0.279973 13 1 0 -1.339672 -1.467128 2.097632 14 1 0 0.290329 0.806782 1.986349 15 6 0 0.653586 0.859229 -0.822682 16 6 0 0.641965 -0.513086 -1.126094 17 6 0 2.389142 -0.167884 0.325834 18 1 0 0.557014 1.690838 -1.509423 19 1 0 0.170031 -1.117097 -1.871266 20 1 0 2.282191 -0.393597 1.394428 21 1 0 3.417782 -0.143851 -0.059459 22 8 0 1.650839 -1.175087 -0.430926 23 8 0 1.763046 1.103717 0.044451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9069304 1.0824224 1.0075932 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 382.6826949444 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= 0.999492 0.029012 -0.001873 -0.013031 Ang= 3.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.426925712821E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-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 -0.000247387 -0.000091907 -0.000845528 2 6 0.000213076 -0.000051126 -0.000510031 3 6 -0.006705224 0.000950415 0.002106323 4 6 0.003585038 0.004240296 0.000507933 5 6 0.001538975 -0.006074171 0.003541960 6 6 -0.004164222 0.000850297 -0.001655498 7 1 -0.000259103 -0.000341356 0.001003446 8 1 0.000190964 -0.000077464 0.000147300 9 1 0.000481257 -0.000023618 -0.000413483 10 1 -0.000030988 0.000195398 0.000158573 11 1 -0.000454846 -0.000047697 0.000496173 12 1 0.000222524 0.000640751 -0.000145183 13 1 -0.000576942 0.000224131 -0.000392593 14 1 0.000248187 0.000036369 -0.000450547 15 6 0.005675896 -0.006307593 -0.003437071 16 6 -0.000056754 0.004743578 -0.000371579 17 6 0.000128832 -0.000078148 0.000379547 18 1 -0.001828219 0.000136470 0.000724738 19 1 0.001827732 0.000517318 -0.000095454 20 1 -0.000144106 0.000146598 -0.000024749 21 1 0.000028583 -0.000043946 0.000146658 22 8 -0.000043476 0.000229236 -0.000759909 23 8 0.000370202 0.000226171 -0.000111026 ------------------------------------------------------------------- Cartesian Forces: Max 0.006705224 RMS 0.001991237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004569144 RMS 0.000790697 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 --- -0.05567 0.00258 0.00301 0.00474 0.00942 Eigenvalues --- 0.01118 0.01486 0.01592 0.01854 0.02090 Eigenvalues --- 0.02299 0.02370 0.02830 0.02992 0.03127 Eigenvalues --- 0.03272 0.03554 0.03896 0.04033 0.04201 Eigenvalues --- 0.04516 0.05535 0.05690 0.06013 0.06488 Eigenvalues --- 0.06649 0.06799 0.06961 0.07029 0.07652 Eigenvalues --- 0.08536 0.08708 0.09009 0.09084 0.09978 Eigenvalues --- 0.10090 0.10363 0.12191 0.14569 0.19199 Eigenvalues --- 0.23559 0.24091 0.24248 0.25129 0.25236 Eigenvalues --- 0.25273 0.25862 0.26189 0.26318 0.26534 Eigenvalues --- 0.26884 0.27452 0.28802 0.31530 0.31800 Eigenvalues --- 0.31963 0.33065 0.33360 0.34700 0.36085 Eigenvalues --- 0.43268 0.46446 0.61786 Eigenvectors required to have negative eigenvalues: R16 R10 D69 D63 D10 1 0.54794 0.51235 -0.20576 -0.16535 0.14548 D67 D50 D47 D76 D16 1 0.14376 -0.14272 -0.13609 0.13241 0.12881 RFO step: Lambda0=4.766152394D-04 Lambda=-7.40644391D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01235239 RMS(Int)= 0.00015814 Iteration 2 RMS(Cart)= 0.00016292 RMS(Int)= 0.00006563 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90887 0.00007 0.00000 0.00049 0.00049 2.90936 R2 2.83623 -0.00045 0.00000 -0.00011 -0.00012 2.83611 R3 2.10118 0.00002 0.00000 -0.00114 -0.00114 2.10004 R4 2.09600 -0.00008 0.00000 0.00089 0.00089 2.09690 R5 2.86772 -0.00071 0.00000 -0.00117 -0.00115 2.86657 R6 2.09870 -0.00008 0.00000 -0.00020 -0.00020 2.09850 R7 2.09115 0.00004 0.00000 -0.00012 -0.00012 2.09104 R8 2.64773 -0.00318 0.00000 0.00225 0.00230 2.65002 R9 2.06922 0.00006 0.00000 -0.00002 -0.00002 2.06920 R10 3.69601 0.00386 0.00000 -0.00273 -0.00270 3.69331 R11 2.66031 0.00350 0.00000 -0.00327 -0.00324 2.65707 R12 2.04629 0.00001 0.00000 0.00011 0.00011 2.04640 R13 2.60708 -0.00457 0.00000 -0.00147 -0.00148 2.60560 R14 2.05610 -0.00007 0.00000 -0.00005 -0.00005 2.05605 R15 2.05661 -0.00061 0.00000 -0.00201 -0.00201 2.05460 R16 4.57111 0.00366 0.00000 -0.03901 -0.03905 4.53206 R17 2.65602 -0.00371 0.00000 -0.00317 -0.00316 2.65286 R18 2.04625 -0.00025 0.00000 0.00008 0.00008 2.04633 R19 2.70078 0.00051 0.00000 0.00045 0.00045 2.70123 R20 2.02018 -0.00101 0.00000 -0.00212 -0.00212 2.01806 R21 2.63163 -0.00011 0.00000 0.00189 0.00192 2.63355 R22 2.07378 -0.00002 0.00000 0.00001 0.00001 2.07379 R23 2.07623 -0.00002 0.00000 -0.00035 -0.00035 2.07588 R24 2.75941 -0.00026 0.00000 -0.00081 -0.00083 2.75858 R25 2.73073 -0.00045 0.00000 0.00101 0.00096 2.73169 A1 1.96900 0.00018 0.00000 0.00081 0.00071 1.96971 A2 1.92593 -0.00011 0.00000 0.00181 0.00181 1.92774 A3 1.91807 0.00002 0.00000 -0.00223 -0.00220 1.91587 A4 1.90237 0.00017 0.00000 0.00562 0.00563 1.90801 A5 1.90449 -0.00021 0.00000 -0.00455 -0.00451 1.89998 A6 1.83934 -0.00007 0.00000 -0.00165 -0.00165 1.83769 A7 1.96923 -0.00010 0.00000 -0.00018 -0.00024 1.96899 A8 1.91262 0.00005 0.00000 -0.00229 -0.00227 1.91035 A9 1.92860 0.00004 0.00000 0.00173 0.00175 1.93035 A10 1.87083 -0.00006 0.00000 0.00102 0.00103 1.87186 A11 1.92759 0.00003 0.00000 -0.00118 -0.00116 1.92643 A12 1.85021 0.00006 0.00000 0.00091 0.00090 1.85112 A13 2.05894 -0.00005 0.00000 -0.00169 -0.00173 2.05721 A14 1.98126 0.00023 0.00000 0.00232 0.00233 1.98359 A15 1.78433 -0.00003 0.00000 0.00339 0.00340 1.78773 A16 2.08711 0.00004 0.00000 0.00150 0.00151 2.08862 A17 1.74282 -0.00031 0.00000 -0.00644 -0.00642 1.73640 A18 1.71137 -0.00004 0.00000 -0.00024 -0.00026 1.71111 A19 2.04942 -0.00005 0.00000 0.00086 0.00083 2.05025 A20 2.11776 -0.00011 0.00000 -0.00194 -0.00194 2.11582 A21 2.10082 0.00020 0.00000 0.00246 0.00246 2.10328 A22 2.08335 0.00004 0.00000 -0.00143 -0.00151 2.08184 A23 2.08333 0.00006 0.00000 0.00153 0.00157 2.08490 A24 2.10709 -0.00011 0.00000 0.00032 0.00035 2.10745 A25 2.14621 -0.00004 0.00000 -0.00688 -0.00709 2.13912 A26 2.00636 0.00007 0.00000 0.00125 0.00131 2.00766 A27 1.55633 0.00001 0.00000 0.01444 0.01450 1.57083 A28 2.10807 -0.00010 0.00000 0.00257 0.00261 2.11068 A29 1.56690 0.00018 0.00000 0.01047 0.01054 1.57744 A30 1.79373 0.00007 0.00000 -0.01297 -0.01299 1.78073 A31 1.92790 0.00043 0.00000 0.00204 0.00201 1.92991 A32 1.66354 -0.00075 0.00000 -0.00913 -0.00911 1.65443 A33 1.81597 -0.00048 0.00000 -0.00154 -0.00152 1.81445 A34 2.22966 0.00017 0.00000 0.00128 0.00125 2.23090 A35 1.88013 0.00039 0.00000 0.00166 0.00169 1.88182 A36 1.89932 -0.00003 0.00000 0.00388 0.00384 1.90316 A37 1.81863 -0.00009 0.00000 0.00191 0.00187 1.82050 A38 1.32397 0.00030 0.00000 0.03387 0.03388 1.35785 A39 1.78131 0.00005 0.00000 0.00354 0.00358 1.78489 A40 2.35434 0.00012 0.00000 0.00053 -0.00002 2.35431 A41 1.92879 0.00022 0.00000 -0.00150 -0.00160 1.92718 A42 1.98143 -0.00042 0.00000 -0.00789 -0.00828 1.97315 A43 2.02330 -0.00001 0.00000 0.00043 0.00043 2.02374 A44 1.88968 0.00030 0.00000 0.00159 0.00159 1.89126 A45 1.90538 0.00009 0.00000 -0.00057 -0.00057 1.90481 A46 1.88254 0.00021 0.00000 -0.00003 0.00000 1.88254 A47 1.89453 0.00021 0.00000 -0.00055 -0.00052 1.89401 A48 1.86188 -0.00089 0.00000 -0.00099 -0.00105 1.86083 A49 1.87246 0.00031 0.00000 0.00121 0.00125 1.87371 A50 1.87963 -0.00004 0.00000 -0.00092 -0.00096 1.87867 D1 -0.24425 0.00019 0.00000 0.02056 0.02057 -0.22368 D2 1.83879 0.00009 0.00000 0.02016 0.02017 1.85895 D3 -2.41181 0.00020 0.00000 0.02092 0.02093 -2.39088 D4 1.88832 0.00046 0.00000 0.02971 0.02971 1.91802 D5 -2.31183 0.00035 0.00000 0.02932 0.02930 -2.28253 D6 -0.27925 0.00047 0.00000 0.03007 0.03007 -0.24918 D7 -2.37384 0.00032 0.00000 0.02745 0.02746 -2.34638 D8 -0.29080 0.00022 0.00000 0.02705 0.02705 -0.26374 D9 1.74179 0.00033 0.00000 0.02781 0.02782 1.76961 D10 -0.32199 -0.00042 0.00000 -0.03446 -0.03442 -0.35642 D11 3.04500 -0.00010 0.00000 -0.01982 -0.01983 3.02517 D12 1.23477 -0.00019 0.00000 -0.01245 -0.01249 1.22228 D13 -2.46775 -0.00052 0.00000 -0.04140 -0.04136 -2.50910 D14 0.89925 -0.00021 0.00000 -0.02676 -0.02676 0.87248 D15 -0.91098 -0.00030 0.00000 -0.01938 -0.01943 -0.93041 D16 1.81522 -0.00042 0.00000 -0.04003 -0.03998 1.77524 D17 -1.10097 -0.00010 0.00000 -0.02539 -0.02539 -1.12636 D18 -2.91120 -0.00019 0.00000 -0.01801 -0.01806 -2.92925 D19 0.74026 -0.00025 0.00000 -0.00652 -0.00651 0.73375 D20 -2.97359 0.00014 0.00000 -0.00245 -0.00246 -2.97605 D21 -1.14937 0.00016 0.00000 -0.00023 -0.00024 -1.14960 D22 -1.36680 -0.00020 0.00000 -0.00424 -0.00423 -1.37103 D23 1.20253 0.00018 0.00000 -0.00018 -0.00018 1.20235 D24 3.02675 0.00021 0.00000 0.00204 0.00204 3.02880 D25 2.90837 -0.00025 0.00000 -0.00528 -0.00527 2.90310 D26 -0.80547 0.00013 0.00000 -0.00121 -0.00122 -0.80670 D27 1.01875 0.00016 0.00000 0.00101 0.00100 1.01975 D28 -0.66745 0.00027 0.00000 0.00031 0.00031 -0.66714 D29 2.65994 0.00004 0.00000 -0.00832 -0.00833 2.65161 D30 3.08184 -0.00020 0.00000 -0.00419 -0.00417 3.07767 D31 0.12604 -0.00043 0.00000 -0.01281 -0.01281 0.11323 D32 1.24579 0.00002 0.00000 -0.00031 -0.00029 1.24550 D33 -1.71001 -0.00021 0.00000 -0.00893 -0.00892 -1.71893 D34 1.10781 -0.00008 0.00000 -0.00964 -0.00964 1.09817 D35 -2.84176 -0.00012 0.00000 -0.01267 -0.01269 -2.85446 D36 -0.90559 -0.00048 0.00000 -0.01167 -0.01170 -0.91729 D37 -1.01541 0.00010 0.00000 -0.00663 -0.00659 -1.02200 D38 1.31821 0.00006 0.00000 -0.00967 -0.00965 1.30856 D39 -3.02880 -0.00030 0.00000 -0.00866 -0.00866 -3.03746 D40 3.13761 0.00015 0.00000 -0.00636 -0.00635 3.13127 D41 -0.81195 0.00011 0.00000 -0.00940 -0.00940 -0.82136 D42 1.12422 -0.00025 0.00000 -0.00840 -0.00841 1.11581 D43 0.06803 -0.00041 0.00000 -0.01255 -0.01259 0.05544 D44 -2.92763 -0.00031 0.00000 -0.01580 -0.01584 -2.94347 D45 3.02572 -0.00022 0.00000 -0.00451 -0.00451 3.02121 D46 0.03006 -0.00012 0.00000 -0.00775 -0.00776 0.02231 D47 0.44487 0.00048 0.00000 0.03087 0.03082 0.47569 D48 -2.93483 0.00017 0.00000 0.01515 0.01512 -2.91971 D49 -1.10616 0.00035 0.00000 0.00675 0.00677 -1.09939 D50 -2.84470 0.00040 0.00000 0.03426 0.03422 -2.81048 D51 0.05879 0.00009 0.00000 0.01854 0.01852 0.07731 D52 1.88747 0.00026 0.00000 0.01014 0.01016 1.89763 D53 -1.11980 0.00010 0.00000 -0.00179 -0.00177 -1.12157 D54 2.83519 -0.00008 0.00000 -0.00585 -0.00594 2.82925 D55 0.88849 0.00033 0.00000 -0.00140 -0.00149 0.88699 D56 1.02655 0.00006 0.00000 -0.00908 -0.00898 1.01757 D57 -1.30164 -0.00012 0.00000 -0.01314 -0.01315 -1.31480 D58 3.03484 0.00029 0.00000 -0.00869 -0.00870 3.02613 D59 -3.13441 0.00001 0.00000 -0.00541 -0.00534 -3.13975 D60 0.82058 -0.00016 0.00000 -0.00948 -0.00951 0.81107 D61 -1.12613 0.00024 0.00000 -0.00502 -0.00506 -1.13119 D62 -0.01224 0.00013 0.00000 0.00913 0.00911 -0.00313 D63 1.45470 0.00048 0.00000 0.05915 0.05914 1.51384 D64 -1.91385 0.00002 0.00000 0.00477 0.00477 -1.90908 D65 -2.00978 0.00066 0.00000 0.01956 0.01956 -1.99021 D66 -0.54283 0.00101 0.00000 0.06958 0.06959 -0.47324 D67 2.37181 0.00055 0.00000 0.01520 0.01522 2.38703 D68 1.96050 -0.00001 0.00000 0.00924 0.00925 1.96976 D69 -2.85574 0.00034 0.00000 0.05926 0.05928 -2.79646 D70 0.05890 -0.00012 0.00000 0.00488 0.00491 0.06381 D71 1.99204 0.00041 0.00000 -0.01069 -0.01071 1.98133 D72 -0.05479 -0.00002 0.00000 -0.01301 -0.01301 -0.06780 D73 -2.53311 -0.00062 0.00000 -0.02014 -0.02015 -2.55325 D74 -1.96482 0.00017 0.00000 0.00180 0.00183 -1.96299 D75 -0.03884 0.00018 0.00000 0.00510 0.00506 -0.03378 D76 2.92801 -0.00012 0.00000 -0.03577 -0.03561 2.89240 D77 2.05256 -0.00041 0.00000 -0.01327 -0.01327 2.03929 D78 -2.02860 -0.00010 0.00000 -0.01174 -0.01172 -2.04032 D79 0.00387 -0.00020 0.00000 -0.01290 -0.01285 -0.00899 D80 -2.00695 0.00018 0.00000 0.01475 0.01475 -1.99220 D81 2.05578 -0.00002 0.00000 0.01498 0.01496 2.07074 D82 0.03133 0.00009 0.00000 0.01580 0.01576 0.04708 Item Value Threshold Converged? Maximum Force 0.004569 0.000450 NO RMS Force 0.000791 0.000300 NO Maximum Displacement 0.057357 0.001800 NO RMS Displacement 0.012363 0.001200 NO Predicted change in Energy=-1.407822D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753335 -0.829703 1.415661 2 6 0 -0.752547 0.709765 1.433230 3 6 0 -0.985067 1.313774 0.061313 4 6 0 -1.964003 0.729100 -0.755006 5 6 0 -2.076973 -0.672192 -0.730098 6 6 0 -1.280660 -1.397750 0.130491 7 1 0 0.270901 -1.220630 1.597562 8 1 0 -1.567110 1.072510 2.095093 9 1 0 -0.825086 2.396393 0.025138 10 1 0 -2.496138 1.310431 -1.497690 11 1 0 -2.688478 -1.173037 -1.477753 12 1 0 -1.192122 -2.477086 0.034025 13 1 0 -1.366973 -1.214357 2.256358 14 1 0 0.189513 1.093679 1.868589 15 6 0 0.617188 0.767900 -0.915691 16 6 0 0.682455 -0.630965 -1.014009 17 6 0 2.368984 0.017009 0.408162 18 1 0 0.483255 1.484319 -1.716575 19 1 0 0.294435 -1.357694 -1.693525 20 1 0 2.233966 -0.051162 1.495090 21 1 0 3.408364 0.037187 0.053189 22 8 0 1.706821 -1.127615 -0.210157 23 8 0 1.694056 1.198417 -0.080057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539568 0.000000 3 C 2.546066 1.516921 0.000000 4 C 2.933834 2.501274 1.402332 0.000000 5 C 2.526086 2.888580 2.400552 1.406059 0.000000 6 C 1.500804 2.533308 2.728465 2.403030 1.378826 7 H 1.111292 2.191090 3.218807 3.785607 3.351313 8 H 2.177675 1.110477 2.129141 2.898019 3.359412 9 H 3.513744 2.198340 1.094973 2.164629 3.399090 10 H 4.013122 3.462831 2.171137 1.082909 2.166954 11 H 3.497785 3.970716 3.384458 2.159943 1.088013 12 H 2.194384 3.508135 3.796608 3.390870 2.150462 13 H 1.109631 2.181124 3.369795 3.633425 3.117204 14 H 2.189408 1.106529 2.166640 3.413766 3.874072 15 C 3.140998 2.719739 1.954414 2.586479 3.060524 16 C 2.829185 3.137796 2.778301 2.986737 2.774301 17 C 3.388341 3.357772 3.612695 4.542556 4.640815 18 H 4.085922 3.471083 2.312130 2.735698 3.489763 19 H 3.323197 3.891934 3.442866 3.214976 2.649845 20 H 3.088107 3.082547 3.779013 4.826457 4.890944 21 H 4.464030 4.435094 4.575148 5.476701 5.586204 22 O 2.963849 3.482122 3.644220 4.149603 3.846406 23 O 3.512857 2.917993 2.685329 3.749295 4.259388 6 7 8 9 10 6 C 0.000000 7 H 2.142664 0.000000 8 H 3.169211 2.980656 0.000000 9 H 3.822847 4.093477 2.566705 0.000000 10 H 3.385646 4.862443 3.718573 2.508133 0.000000 11 H 2.149161 4.268225 4.366368 4.297876 2.490985 12 H 1.087249 2.482693 4.121680 4.887288 4.288577 13 H 2.135508 1.765412 2.301265 4.278959 4.662879 14 H 3.374850 2.331546 1.771292 2.474830 4.311790 15 C 3.063716 3.223446 3.732125 2.370085 3.213387 16 C 2.398261 2.708761 4.198676 3.537994 3.755851 17 C 3.924098 2.710789 4.410516 4.001282 5.382808 18 H 3.850892 4.283147 4.347689 2.361610 2.992479 19 H 2.410303 3.294024 4.870818 4.277885 3.865817 20 H 4.003501 2.287309 4.008842 4.184385 5.760603 21 H 4.904280 3.716298 5.476915 4.846518 6.236146 22 O 3.018949 2.310491 4.568736 4.345635 5.026597 23 O 3.953903 3.269796 3.922031 2.791467 4.424924 11 12 13 14 15 11 H 0.000000 12 H 2.495015 0.000000 13 H 3.961271 2.561995 0.000000 14 H 4.961737 4.245574 2.810702 0.000000 15 C 3.874348 3.834774 4.234162 2.835710 0.000000 16 C 3.445589 2.832062 3.903306 3.395108 1.403834 17 C 5.527278 4.363710 4.346201 2.835870 2.320606 18 H 4.144691 4.643729 5.146882 3.618327 1.082872 19 H 2.996402 2.539157 4.287470 4.325378 2.286339 20 H 5.858912 4.444985 3.859963 2.372751 3.016073 21 H 6.401555 5.242748 5.405937 3.843547 3.043572 22 O 4.574660 3.206955 3.942008 3.399641 2.297402 23 O 5.175321 4.674651 4.544250 2.464110 1.429432 16 17 18 19 20 16 C 0.000000 17 C 2.299309 0.000000 18 H 2.237791 3.197418 0.000000 19 H 1.067912 3.257400 2.848372 0.000000 20 H 3.006482 1.097402 3.967050 3.954248 0.000000 21 H 3.002652 1.098509 3.712481 3.833178 1.861745 22 O 1.393616 1.459775 3.254014 2.061104 2.084347 23 O 2.289595 1.445549 2.055717 3.331055 2.081835 21 22 23 21 H 0.000000 22 O 2.078789 0.000000 23 O 2.074864 2.329703 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759780 -0.989953 1.290242 2 6 0 -0.677100 0.529233 1.525843 3 6 0 -0.902215 1.333914 0.259801 4 6 0 -1.925450 0.921425 -0.605866 5 6 0 -2.112042 -0.461653 -0.776978 6 6 0 -1.339765 -1.341526 -0.048573 7 1 0 0.245442 -1.453434 1.388649 8 1 0 -1.459117 0.833836 2.253046 9 1 0 -0.685777 2.401255 0.373386 10 1 0 -2.439460 1.628714 -1.244794 11 1 0 -2.762731 -0.819408 -1.572205 12 1 0 -1.310314 -2.399060 -0.299302 13 1 0 -1.377538 -1.459711 2.083327 14 1 0 0.291747 0.799549 1.987006 15 6 0 0.650818 0.854050 -0.825350 16 6 0 0.640069 -0.517908 -1.122615 17 6 0 2.384166 -0.164697 0.333473 18 1 0 0.540484 1.683334 -1.512900 19 1 0 0.201785 -1.119824 -1.888147 20 1 0 2.265528 -0.380664 1.402853 21 1 0 3.416522 -0.145848 -0.041504 22 8 0 1.651138 -1.174772 -0.423734 23 8 0 1.764014 1.106515 0.035074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9069293 1.0844511 1.0098651 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 382.7887817444 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 0.000134 0.000960 0.000090 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.447230133886E-02 A.U. after 15 cycles NFock= 14 Conv=0.98D-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 0.000056782 -0.000179853 -0.000031002 2 6 0.000189196 0.000009978 -0.000360591 3 6 -0.004142776 0.000308745 0.001012063 4 6 0.001756337 0.003809379 0.000685945 5 6 -0.000394864 -0.003742821 0.000864803 6 6 -0.000569619 0.000189648 -0.000380239 7 1 -0.000087961 -0.000170649 0.000429214 8 1 0.000229478 0.000089696 0.000211436 9 1 0.000176949 -0.000071857 -0.000212921 10 1 -0.000030262 0.000082930 0.000036808 11 1 -0.000126929 -0.000045759 0.000081592 12 1 0.000085844 0.000092230 -0.000103469 13 1 -0.000480938 0.000190543 -0.000293574 14 1 0.000223469 -0.000053352 -0.000361807 15 6 0.003570614 -0.001987734 -0.002042074 16 6 -0.000450455 0.001125354 0.000442100 17 6 -0.000201026 -0.000080727 0.000166561 18 1 -0.000794694 0.000109063 0.000419241 19 1 0.000619447 0.000200422 -0.000282472 20 1 -0.000128057 0.000005339 -0.000051357 21 1 0.000049508 0.000015155 0.000139483 22 8 0.000453890 0.000015291 -0.000141803 23 8 -0.000003932 0.000088977 -0.000227934 ------------------------------------------------------------------- Cartesian Forces: Max 0.004142776 RMS 0.001057995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003037538 RMS 0.000398937 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04711 0.00110 0.00303 0.00474 0.00591 Eigenvalues --- 0.01060 0.01265 0.01582 0.01766 0.02063 Eigenvalues --- 0.02296 0.02372 0.02814 0.02994 0.03130 Eigenvalues --- 0.03281 0.03568 0.03852 0.04055 0.04200 Eigenvalues --- 0.04514 0.05524 0.05687 0.06008 0.06475 Eigenvalues --- 0.06634 0.06797 0.06975 0.07035 0.07650 Eigenvalues --- 0.08422 0.08635 0.09009 0.09076 0.09995 Eigenvalues --- 0.10098 0.10373 0.12218 0.14607 0.19205 Eigenvalues --- 0.23566 0.24097 0.24254 0.25129 0.25235 Eigenvalues --- 0.25273 0.25867 0.26187 0.26319 0.26539 Eigenvalues --- 0.26882 0.27454 0.28814 0.31539 0.31810 Eigenvalues --- 0.31979 0.33002 0.33377 0.34702 0.36107 Eigenvalues --- 0.43131 0.46431 0.61681 Eigenvectors required to have negative eigenvalues: R10 R16 D67 D69 D73 1 0.55537 0.50196 0.18837 -0.15500 -0.14664 D65 D10 D29 R17 D50 1 0.14605 0.13091 0.12881 -0.12388 -0.11990 RFO step: Lambda0=1.417033093D-04 Lambda=-9.42860024D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.939 Iteration 1 RMS(Cart)= 0.03183951 RMS(Int)= 0.00158397 Iteration 2 RMS(Cart)= 0.00152915 RMS(Int)= 0.00065669 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00065668 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90936 0.00023 0.00000 0.00153 0.00126 2.91062 R2 2.83611 -0.00009 0.00000 0.00345 0.00331 2.83942 R3 2.10004 0.00005 0.00000 -0.00126 -0.00126 2.09878 R4 2.09690 -0.00002 0.00000 0.00043 0.00043 2.09733 R5 2.86657 -0.00025 0.00000 -0.00923 -0.00929 2.85728 R6 2.09850 -0.00001 0.00000 0.00056 0.00056 2.09906 R7 2.09104 0.00003 0.00000 0.00125 0.00125 2.09229 R8 2.65002 -0.00175 0.00000 -0.01136 -0.01083 2.63919 R9 2.06920 -0.00004 0.00000 -0.00640 -0.00640 2.06280 R10 3.69331 0.00244 0.00000 0.14984 0.14969 3.84300 R11 2.65707 0.00304 0.00000 -0.00292 -0.00189 2.65518 R12 2.04640 0.00003 0.00000 0.00178 0.00178 2.04818 R13 2.60560 -0.00090 0.00000 0.01274 0.01319 2.61879 R14 2.05605 0.00004 0.00000 -0.00181 -0.00181 2.05424 R15 2.05460 -0.00008 0.00000 0.00162 0.00162 2.05622 R16 4.53206 0.00128 0.00000 -0.21262 -0.21294 4.31912 R17 2.65286 -0.00083 0.00000 0.00108 0.00079 2.65365 R18 2.04633 -0.00014 0.00000 -0.00967 -0.00967 2.03666 R19 2.70123 -0.00008 0.00000 -0.01614 -0.01602 2.68521 R20 2.01806 -0.00018 0.00000 0.00168 0.00168 2.01974 R21 2.63355 0.00025 0.00000 0.01476 0.01495 2.64850 R22 2.07379 -0.00004 0.00000 -0.00002 -0.00002 2.07377 R23 2.07588 0.00000 0.00000 -0.00011 -0.00011 2.07578 R24 2.75858 -0.00016 0.00000 -0.00593 -0.00629 2.75229 R25 2.73169 -0.00009 0.00000 0.00513 0.00472 2.73642 A1 1.96971 0.00013 0.00000 -0.00281 -0.00296 1.96676 A2 1.92774 -0.00002 0.00000 0.00332 0.00335 1.93109 A3 1.91587 -0.00005 0.00000 -0.00242 -0.00240 1.91347 A4 1.90801 -0.00004 0.00000 0.00444 0.00457 1.91257 A5 1.89998 -0.00007 0.00000 -0.00592 -0.00598 1.89399 A6 1.83769 0.00005 0.00000 0.00373 0.00372 1.84140 A7 1.96899 0.00019 0.00000 0.00138 0.00136 1.97035 A8 1.91035 0.00003 0.00000 -0.00040 -0.00050 1.90985 A9 1.93035 -0.00011 0.00000 0.00012 0.00023 1.93058 A10 1.87186 -0.00013 0.00000 0.00260 0.00269 1.87455 A11 1.92643 -0.00004 0.00000 -0.00242 -0.00250 1.92394 A12 1.85112 0.00005 0.00000 -0.00137 -0.00137 1.84974 A13 2.05721 0.00019 0.00000 0.01955 0.01798 2.07519 A14 1.98359 0.00012 0.00000 0.00950 0.00830 1.99190 A15 1.78773 -0.00051 0.00000 -0.03282 -0.03210 1.75563 A16 2.08862 -0.00017 0.00000 0.01545 0.01476 2.10338 A17 1.73640 0.00019 0.00000 -0.03071 -0.03055 1.70585 A18 1.71111 0.00005 0.00000 -0.01372 -0.01370 1.69741 A19 2.05025 -0.00009 0.00000 -0.00028 0.00005 2.05030 A20 2.11582 0.00001 0.00000 0.00006 -0.00018 2.11565 A21 2.10328 0.00009 0.00000 -0.00242 -0.00260 2.10067 A22 2.08184 -0.00031 0.00000 -0.00984 -0.00966 2.07218 A23 2.08490 0.00019 0.00000 0.00578 0.00560 2.09050 A24 2.10745 0.00011 0.00000 0.00118 0.00097 2.10842 A25 2.13912 -0.00008 0.00000 -0.00923 -0.01171 2.12741 A26 2.00766 0.00010 0.00000 -0.00194 -0.00197 2.00570 A27 1.57083 -0.00021 0.00000 0.04147 0.04221 1.61303 A28 2.11068 -0.00006 0.00000 -0.00300 -0.00257 2.10811 A29 1.57744 0.00038 0.00000 0.04761 0.04784 1.62528 A30 1.78073 -0.00004 0.00000 -0.03362 -0.03387 1.74686 A31 1.92991 0.00004 0.00000 -0.02019 -0.02082 1.90908 A32 1.65443 -0.00028 0.00000 -0.04026 -0.03913 1.61530 A33 1.81445 -0.00024 0.00000 -0.02134 -0.02110 1.79335 A34 2.23090 0.00022 0.00000 0.03112 0.02934 2.26024 A35 1.88182 0.00012 0.00000 0.01040 0.01036 1.89218 A36 1.90316 -0.00001 0.00000 0.02073 0.01889 1.92205 A37 1.82050 0.00014 0.00000 0.02627 0.02576 1.84626 A38 1.35785 0.00012 0.00000 0.07396 0.07505 1.43290 A39 1.78489 -0.00009 0.00000 0.00579 0.00621 1.79111 A40 2.35431 -0.00004 0.00000 -0.01212 -0.01692 2.33739 A41 1.92718 0.00003 0.00000 -0.00911 -0.00955 1.91763 A42 1.97315 -0.00004 0.00000 -0.00842 -0.01104 1.96210 A43 2.02374 -0.00001 0.00000 -0.00071 -0.00072 2.02301 A44 1.89126 -0.00001 0.00000 0.00194 0.00200 1.89326 A45 1.90481 0.00003 0.00000 -0.00345 -0.00339 1.90142 A46 1.88254 0.00010 0.00000 0.00322 0.00333 1.88587 A47 1.89401 0.00001 0.00000 -0.00261 -0.00251 1.89150 A48 1.86083 -0.00013 0.00000 0.00195 0.00158 1.86242 A49 1.87371 -0.00004 0.00000 -0.00030 0.00009 1.87380 A50 1.87867 0.00002 0.00000 -0.00169 -0.00147 1.87720 D1 -0.22368 0.00023 0.00000 0.07571 0.07555 -0.14813 D2 1.85895 0.00020 0.00000 0.07960 0.07948 1.93844 D3 -2.39088 0.00022 0.00000 0.07777 0.07765 -2.31323 D4 1.91802 0.00025 0.00000 0.08192 0.08185 1.99988 D5 -2.28253 0.00022 0.00000 0.08582 0.08578 -2.19675 D6 -0.24918 0.00024 0.00000 0.08398 0.08395 -0.16523 D7 -2.34638 0.00027 0.00000 0.08694 0.08689 -2.25948 D8 -0.26374 0.00025 0.00000 0.09084 0.09082 -0.17292 D9 1.76961 0.00026 0.00000 0.08900 0.08899 1.85860 D10 -0.35642 -0.00027 0.00000 -0.08527 -0.08516 -0.44158 D11 3.02517 -0.00009 0.00000 -0.01996 -0.01995 3.00522 D12 1.22228 0.00004 0.00000 -0.00235 -0.00244 1.21984 D13 -2.50910 -0.00030 0.00000 -0.09086 -0.09077 -2.59988 D14 0.87248 -0.00012 0.00000 -0.02554 -0.02556 0.84692 D15 -0.93041 0.00001 0.00000 -0.00793 -0.00805 -0.93846 D16 1.77524 -0.00030 0.00000 -0.09445 -0.09437 1.68086 D17 -1.12636 -0.00012 0.00000 -0.02914 -0.02916 -1.15552 D18 -2.92925 0.00001 0.00000 -0.01153 -0.01165 -2.94091 D19 0.73375 -0.00005 0.00000 -0.04377 -0.04410 0.68965 D20 -2.97605 0.00012 0.00000 0.03500 0.03500 -2.94105 D21 -1.14960 -0.00004 0.00000 0.00581 0.00578 -1.14382 D22 -1.37103 -0.00012 0.00000 -0.04586 -0.04613 -1.41716 D23 1.20235 0.00006 0.00000 0.03291 0.03297 1.23532 D24 3.02880 -0.00010 0.00000 0.00372 0.00375 3.03255 D25 2.90310 -0.00008 0.00000 -0.04444 -0.04470 2.85840 D26 -0.80670 0.00009 0.00000 0.03433 0.03439 -0.77230 D27 1.01975 -0.00006 0.00000 0.00514 0.00518 1.02492 D28 -0.66714 0.00014 0.00000 0.01680 0.01715 -0.64999 D29 2.65161 0.00013 0.00000 0.03374 0.03394 2.68555 D30 3.07767 -0.00015 0.00000 -0.06499 -0.06508 3.01259 D31 0.11323 -0.00016 0.00000 -0.04805 -0.04829 0.06494 D32 1.24550 -0.00028 0.00000 -0.03414 -0.03374 1.21176 D33 -1.71893 -0.00029 0.00000 -0.01719 -0.01695 -1.73589 D34 1.09817 -0.00007 0.00000 -0.02170 -0.02106 1.07711 D35 -2.85446 0.00004 0.00000 -0.01894 -0.01841 -2.87287 D36 -0.91729 -0.00010 0.00000 -0.01320 -0.01308 -0.93037 D37 -1.02200 -0.00017 0.00000 -0.02080 -0.02038 -1.04238 D38 1.30856 -0.00006 0.00000 -0.01804 -0.01774 1.29082 D39 -3.03746 -0.00020 0.00000 -0.01230 -0.01240 -3.04986 D40 3.13127 -0.00006 0.00000 -0.02477 -0.02441 3.10685 D41 -0.82136 0.00005 0.00000 -0.02201 -0.02177 -0.84313 D42 1.11581 -0.00009 0.00000 -0.01627 -0.01644 1.09937 D43 0.05544 -0.00015 0.00000 -0.02741 -0.02737 0.02808 D44 -2.94347 -0.00008 0.00000 -0.00483 -0.00499 -2.94845 D45 3.02121 -0.00014 0.00000 -0.04397 -0.04375 2.97747 D46 0.02231 -0.00007 0.00000 -0.02138 -0.02137 0.00094 D47 0.47569 0.00015 0.00000 0.06082 0.06053 0.53621 D48 -2.91971 -0.00002 0.00000 -0.00818 -0.00847 -2.92817 D49 -1.09939 0.00016 0.00000 -0.01870 -0.01904 -1.11842 D50 -2.81048 0.00009 0.00000 0.03831 0.03828 -2.77220 D51 0.07731 -0.00009 0.00000 -0.03069 -0.03071 0.04660 D52 1.89763 0.00010 0.00000 -0.04122 -0.04128 1.85635 D53 -1.12157 0.00003 0.00000 -0.01554 -0.01606 -1.13763 D54 2.82925 0.00006 0.00000 -0.01236 -0.01398 2.81528 D55 0.88699 0.00008 0.00000 -0.01383 -0.01455 0.87245 D56 1.01757 -0.00005 0.00000 -0.02423 -0.02358 0.99399 D57 -1.31480 -0.00002 0.00000 -0.02105 -0.02150 -1.33629 D58 3.02613 -0.00001 0.00000 -0.02252 -0.02207 3.00406 D59 -3.13975 -0.00002 0.00000 -0.01990 -0.01964 3.12379 D60 0.81107 0.00001 0.00000 -0.01673 -0.01756 0.79351 D61 -1.13119 0.00002 0.00000 -0.01820 -0.01813 -1.14932 D62 -0.00313 0.00000 0.00000 0.02450 0.02442 0.02129 D63 1.51384 0.00029 0.00000 0.15337 0.15221 1.66605 D64 -1.90908 0.00003 0.00000 0.00885 0.00878 -1.90030 D65 -1.99021 0.00021 0.00000 0.08084 0.08190 -1.90832 D66 -0.47324 0.00051 0.00000 0.20971 0.20969 -0.26355 D67 2.38703 0.00024 0.00000 0.06519 0.06626 2.45329 D68 1.96976 -0.00020 0.00000 -0.00535 -0.00540 1.96436 D69 -2.79646 0.00009 0.00000 0.12351 0.12239 -2.67406 D70 0.06381 -0.00017 0.00000 -0.02100 -0.02104 0.04278 D71 1.98133 0.00004 0.00000 -0.01519 -0.01561 1.96572 D72 -0.06780 0.00006 0.00000 0.01369 0.01383 -0.05397 D73 -2.55325 -0.00037 0.00000 -0.06153 -0.06153 -2.61478 D74 -1.96299 0.00010 0.00000 -0.00926 -0.00880 -1.97179 D75 -0.03378 0.00021 0.00000 0.01982 0.01969 -0.01409 D76 2.89240 0.00001 0.00000 -0.09146 -0.09178 2.80062 D77 2.03929 -0.00021 0.00000 -0.01229 -0.01233 2.02695 D78 -2.04032 -0.00016 0.00000 -0.00982 -0.00976 -2.05008 D79 -0.00899 -0.00017 0.00000 -0.01027 -0.01022 -0.01921 D80 -1.99220 0.00013 0.00000 -0.00384 -0.00380 -1.99600 D81 2.07074 0.00011 0.00000 0.00121 0.00113 2.07187 D82 0.04708 0.00006 0.00000 -0.00226 -0.00233 0.04476 Item Value Threshold Converged? Maximum Force 0.003038 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.150749 0.001800 NO RMS Displacement 0.032388 0.001200 NO Predicted change in Energy=-5.477116D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745583 -0.821199 1.410568 2 6 0 -0.745069 0.718717 1.441894 3 6 0 -1.025277 1.334622 0.089744 4 6 0 -1.986542 0.745183 -0.734282 5 6 0 -2.067331 -0.657554 -0.735247 6 6 0 -1.222201 -1.373973 0.097193 7 1 0 0.267083 -1.217748 1.635834 8 1 0 -1.533555 1.074317 2.138786 9 1 0 -0.836832 2.408716 0.040989 10 1 0 -2.521214 1.325204 -1.477542 11 1 0 -2.668867 -1.163144 -1.486396 12 1 0 -1.112349 -2.450800 -0.013933 13 1 0 -1.402530 -1.210358 2.216026 14 1 0 0.212908 1.100080 1.845270 15 6 0 0.622657 0.737704 -0.941589 16 6 0 0.657104 -0.665165 -0.993531 17 6 0 2.351611 0.008092 0.413258 18 1 0 0.444947 1.448841 -1.731687 19 1 0 0.334791 -1.388651 -1.711176 20 1 0 2.208129 -0.023843 1.500759 21 1 0 3.393914 0.013812 0.066599 22 8 0 1.686945 -1.147095 -0.174113 23 8 0 1.688707 1.182536 -0.114080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540234 0.000000 3 C 2.543692 1.512007 0.000000 4 C 2.931537 2.505533 1.396599 0.000000 5 C 2.525534 2.895245 2.394839 1.405062 0.000000 6 C 1.502557 2.532830 2.715755 2.401331 1.385806 7 H 1.110626 2.193618 3.251951 3.814364 3.374217 8 H 2.178114 1.110774 2.127129 2.927123 3.397699 9 H 3.509475 2.197055 1.091588 2.165691 3.393918 10 H 4.012616 3.470680 2.166634 1.083852 2.165258 11 H 3.494045 3.977095 3.380006 2.161702 1.087056 12 H 2.195295 3.507159 3.787842 3.390785 2.155926 13 H 1.109859 2.180107 3.337711 3.587412 3.075316 14 H 2.190658 1.107190 2.161014 3.408463 3.866243 15 C 3.136065 2.748095 2.033629 2.617433 3.037328 16 C 2.787753 3.132493 2.828965 3.007517 2.736662 17 C 3.357821 3.339538 3.642488 4.547497 4.614022 18 H 4.055146 3.467108 2.343548 2.720678 3.426563 19 H 3.351790 3.943215 3.536851 3.300933 2.693907 20 H 3.060772 3.045692 3.780384 4.814777 4.866300 21 H 4.431584 4.418089 4.612410 5.488682 5.560476 22 O 2.921406 3.465173 3.685741 4.170013 3.827416 23 O 3.502181 2.925654 2.725873 3.752783 4.228428 6 7 8 9 10 6 C 0.000000 7 H 2.147043 0.000000 8 H 3.202994 2.957840 0.000000 9 H 3.802684 4.112590 2.582014 0.000000 10 H 3.384196 4.892271 3.757159 2.513379 0.000000 11 H 2.155237 4.286153 4.408754 4.295048 2.492741 12 H 1.088105 2.478907 4.151874 4.867629 4.287804 13 H 2.132778 1.767565 2.289732 4.260105 4.617681 14 H 3.352052 2.327901 1.771143 2.463719 4.308965 15 C 2.990276 3.254740 3.775085 2.426489 3.242889 16 C 2.285580 2.714963 4.199547 3.570829 3.781209 17 C 3.844754 2.709729 4.382784 4.008460 5.390207 18 H 3.753993 4.299131 4.362946 2.388870 2.979595 19 H 2.386344 3.352054 4.937523 4.343130 3.946690 20 H 3.944619 2.282830 3.951358 4.161737 5.749512 21 H 4.820312 3.708950 5.449640 4.861629 6.252429 22 O 2.930565 2.301501 4.544864 4.365720 5.051712 23 O 3.879917 3.293110 3.933203 2.811745 4.427507 11 12 13 14 15 11 H 0.000000 12 H 2.499791 0.000000 13 H 3.913281 2.568193 0.000000 14 H 4.952455 4.221574 2.843453 0.000000 15 C 3.839814 3.746645 4.226921 2.840034 0.000000 16 C 3.398968 2.697975 3.852348 3.372268 1.404253 17 C 5.494150 4.269386 4.339144 2.795917 2.314568 18 H 4.071667 4.536854 5.105776 3.601402 1.077753 19 H 3.020487 2.470427 4.298021 4.342458 2.279587 20 H 5.831483 4.382920 3.867336 2.315772 3.009773 21 H 6.368229 5.136848 5.396712 3.802953 3.036499 22 O 4.549224 3.092143 3.906612 3.361620 2.296562 23 O 5.135554 4.588798 4.550943 2.454350 1.420953 16 17 18 19 20 16 C 0.000000 17 C 2.302973 0.000000 18 H 2.249201 3.211217 0.000000 19 H 1.068799 3.245254 2.839703 0.000000 20 H 3.006402 1.097390 3.965642 3.960886 0.000000 21 H 3.012476 1.098454 3.740261 3.805998 1.861268 22 O 1.401525 1.456449 3.272228 2.061366 2.082913 23 O 2.291645 1.448049 2.057792 3.315841 2.081551 21 22 23 21 H 0.000000 22 O 2.078315 0.000000 23 O 2.075161 2.330405 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723078 -0.942782 1.326616 2 6 0 -0.678897 0.585694 1.511360 3 6 0 -0.971512 1.341165 0.234723 4 6 0 -1.966764 0.862179 -0.619989 5 6 0 -2.086673 -0.530852 -0.758867 6 6 0 -1.243742 -1.348576 -0.023169 7 1 0 0.282841 -1.385697 1.486122 8 1 0 -1.441614 0.889592 2.259510 9 1 0 -0.754282 2.409558 0.288704 10 1 0 -2.501276 1.527350 -1.288254 11 1 0 -2.718479 -0.942952 -1.541610 12 1 0 -1.166459 -2.411265 -0.243826 13 1 0 -1.372735 -1.393897 2.105223 14 1 0 0.298000 0.900029 1.926976 15 6 0 0.636013 0.808843 -0.891397 16 6 0 0.630141 -0.582149 -1.083842 17 6 0 2.373344 -0.097032 0.340795 18 1 0 0.460865 1.600000 -1.601992 19 1 0 0.272038 -1.221474 -1.861889 20 1 0 2.253007 -0.234279 1.422898 21 1 0 3.407514 -0.083195 -0.029205 22 8 0 1.663923 -1.170060 -0.342271 23 8 0 1.732025 1.140971 -0.050234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9049379 1.0933357 1.0174429 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 383.1897381216 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= 0.999673 0.022862 -0.001152 -0.011377 Ang= 2.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.500204718719E-02 A.U. after 17 cycles NFock= 16 Conv=0.34D-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 -0.000878143 0.000122312 0.000225982 2 6 0.000063277 -0.000012137 0.000327614 3 6 -0.002285200 0.000473817 0.000320816 4 6 0.002053403 0.003014598 0.000171172 5 6 0.001768235 -0.004850384 0.001715995 6 6 -0.002139417 0.000948411 -0.001349563 7 1 -0.000248679 -0.000051420 0.000389225 8 1 0.000277094 0.000078613 0.000164457 9 1 -0.000300136 0.000412604 -0.000276508 10 1 -0.000528923 0.000204019 0.000300571 11 1 -0.000213162 -0.000025079 0.000281926 12 1 0.000174670 0.000222951 -0.000311373 13 1 -0.000203808 0.000059988 -0.000137279 14 1 0.000114641 -0.000080680 -0.000238530 15 6 0.002379133 -0.005079980 -0.001280474 16 6 -0.000069795 0.004006545 -0.000558555 17 6 0.000093548 -0.000097620 0.000371069 18 1 -0.000828822 0.000303863 0.000333951 19 1 0.000140319 0.000000663 -0.000184239 20 1 -0.000036764 0.000013606 0.000043133 21 1 0.000019250 -0.000025721 0.000076513 22 8 0.000259745 -0.000097416 -0.000369028 23 8 0.000389536 0.000458447 -0.000016875 ------------------------------------------------------------------- Cartesian Forces: Max 0.005079980 RMS 0.001259206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003280098 RMS 0.000505946 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04679 0.00099 0.00308 0.00473 0.00562 Eigenvalues --- 0.01060 0.01265 0.01590 0.01765 0.02066 Eigenvalues --- 0.02310 0.02383 0.02815 0.02994 0.03131 Eigenvalues --- 0.03288 0.03581 0.03882 0.04121 0.04180 Eigenvalues --- 0.04538 0.05532 0.05687 0.06037 0.06477 Eigenvalues --- 0.06640 0.06814 0.06997 0.07043 0.07689 Eigenvalues --- 0.08430 0.08633 0.09010 0.09083 0.09975 Eigenvalues --- 0.10082 0.10382 0.12265 0.14678 0.19246 Eigenvalues --- 0.23569 0.24107 0.24272 0.25129 0.25236 Eigenvalues --- 0.25273 0.25869 0.26189 0.26320 0.26545 Eigenvalues --- 0.26885 0.27457 0.28820 0.31545 0.31834 Eigenvalues --- 0.31992 0.33028 0.33426 0.34731 0.36144 Eigenvalues --- 0.43150 0.46441 0.61728 Eigenvectors required to have negative eigenvalues: R10 R16 D67 D65 D73 1 -0.57612 -0.47452 -0.20194 -0.16116 0.15411 D29 D69 R17 D28 D10 1 -0.13666 0.13641 0.12342 -0.12296 -0.11859 RFO step: Lambda0=1.317602446D-04 Lambda=-6.66074214D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03102267 RMS(Int)= 0.00087747 Iteration 2 RMS(Cart)= 0.00096867 RMS(Int)= 0.00045572 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00045572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91062 0.00016 0.00000 0.00119 0.00115 2.91177 R2 2.83942 0.00030 0.00000 0.00466 0.00465 2.84408 R3 2.09878 -0.00013 0.00000 -0.00236 -0.00236 2.09641 R4 2.09733 0.00000 0.00000 0.00034 0.00034 2.09767 R5 2.85728 0.00025 0.00000 -0.00528 -0.00529 2.85198 R6 2.09906 -0.00007 0.00000 -0.00075 -0.00075 2.09831 R7 2.09229 -0.00002 0.00000 0.00088 0.00088 2.09317 R8 2.63919 -0.00157 0.00000 -0.00541 -0.00498 2.63421 R9 2.06280 0.00037 0.00000 -0.00271 -0.00271 2.06009 R10 3.84300 0.00184 0.00000 0.10730 0.10731 3.95031 R11 2.65518 0.00265 0.00000 0.00179 0.00233 2.65751 R12 2.04818 0.00016 0.00000 0.00200 0.00200 2.05018 R13 2.61879 -0.00328 0.00000 0.00147 0.00154 2.62034 R14 2.05424 -0.00007 0.00000 -0.00143 -0.00143 2.05281 R15 2.05622 -0.00017 0.00000 0.00063 0.00063 2.05685 R16 4.31912 0.00147 0.00000 -0.16499 -0.16531 4.15381 R17 2.65365 -0.00279 0.00000 -0.01320 -0.01336 2.64030 R18 2.03666 0.00009 0.00000 -0.00449 -0.00449 2.03217 R19 2.68521 0.00066 0.00000 -0.00809 -0.00797 2.67724 R20 2.01974 0.00008 0.00000 0.00363 0.00363 2.02337 R21 2.64850 0.00033 0.00000 0.01252 0.01262 2.66112 R22 2.07377 0.00005 0.00000 -0.00004 -0.00004 2.07372 R23 2.07578 -0.00001 0.00000 -0.00032 -0.00032 2.07546 R24 2.75229 -0.00017 0.00000 -0.00429 -0.00456 2.74772 R25 2.73642 -0.00012 0.00000 0.00491 0.00464 2.74105 A1 1.96676 0.00017 0.00000 0.00209 0.00143 1.96819 A2 1.93109 -0.00026 0.00000 -0.00105 -0.00091 1.93018 A3 1.91347 0.00015 0.00000 -0.00053 -0.00029 1.91317 A4 1.91257 0.00001 0.00000 0.00411 0.00434 1.91691 A5 1.89399 -0.00006 0.00000 -0.00620 -0.00602 1.88797 A6 1.84140 -0.00002 0.00000 0.00141 0.00131 1.84272 A7 1.97035 -0.00023 0.00000 -0.00074 -0.00140 1.96895 A8 1.90985 0.00014 0.00000 0.00093 0.00106 1.91091 A9 1.93058 0.00001 0.00000 -0.00014 0.00011 1.93069 A10 1.87455 0.00004 0.00000 0.00438 0.00460 1.87915 A11 1.92394 0.00011 0.00000 -0.00269 -0.00250 1.92143 A12 1.84974 -0.00005 0.00000 -0.00163 -0.00173 1.84802 A13 2.07519 -0.00007 0.00000 0.00828 0.00721 2.08240 A14 1.99190 0.00016 0.00000 0.01116 0.01107 2.00297 A15 1.75563 0.00014 0.00000 -0.02262 -0.02243 1.73320 A16 2.10338 -0.00009 0.00000 0.00445 0.00422 2.10760 A17 1.70585 -0.00039 0.00000 -0.02383 -0.02355 1.68230 A18 1.69741 0.00029 0.00000 -0.00132 -0.00141 1.69600 A19 2.05030 -0.00017 0.00000 0.00309 0.00333 2.05363 A20 2.11565 0.00009 0.00000 0.00042 0.00030 2.11595 A21 2.10067 0.00010 0.00000 -0.00167 -0.00180 2.09887 A22 2.07218 0.00009 0.00000 -0.00814 -0.00826 2.06391 A23 2.09050 -0.00002 0.00000 0.00264 0.00276 2.09326 A24 2.10842 -0.00006 0.00000 0.00485 0.00487 2.11329 A25 2.12741 0.00004 0.00000 -0.01825 -0.02023 2.10719 A26 2.00570 0.00019 0.00000 0.00291 0.00331 2.00901 A27 1.61303 0.00025 0.00000 0.05446 0.05500 1.66804 A28 2.10811 -0.00027 0.00000 0.00084 0.00107 2.10919 A29 1.62528 -0.00010 0.00000 0.02756 0.02808 1.65337 A30 1.74686 0.00001 0.00000 -0.03685 -0.03710 1.70977 A31 1.90908 0.00035 0.00000 -0.01097 -0.01133 1.89776 A32 1.61530 -0.00047 0.00000 -0.04258 -0.04201 1.57329 A33 1.79335 -0.00031 0.00000 -0.01252 -0.01219 1.78116 A34 2.26024 0.00002 0.00000 0.02295 0.02184 2.28208 A35 1.89218 0.00035 0.00000 0.01095 0.01081 1.90299 A36 1.92205 -0.00013 0.00000 0.01154 0.01026 1.93231 A37 1.84626 0.00017 0.00000 0.01952 0.01917 1.86543 A38 1.43290 -0.00010 0.00000 0.06227 0.06327 1.49618 A39 1.79111 -0.00007 0.00000 0.00418 0.00435 1.79546 A40 2.33739 0.00004 0.00000 -0.01602 -0.01895 2.31844 A41 1.91763 0.00012 0.00000 -0.00586 -0.00625 1.91138 A42 1.96210 -0.00018 0.00000 -0.01451 -0.01634 1.94577 A43 2.02301 -0.00003 0.00000 -0.00014 -0.00015 2.02286 A44 1.89326 0.00019 0.00000 0.00307 0.00315 1.89641 A45 1.90142 0.00019 0.00000 -0.00184 -0.00180 1.89962 A46 1.88587 0.00011 0.00000 0.00122 0.00128 1.88716 A47 1.89150 0.00013 0.00000 -0.00181 -0.00171 1.88980 A48 1.86242 -0.00065 0.00000 -0.00053 -0.00083 1.86159 A49 1.87380 0.00024 0.00000 -0.00004 0.00011 1.87391 A50 1.87720 -0.00006 0.00000 -0.00376 -0.00359 1.87361 D1 -0.14813 0.00022 0.00000 0.08303 0.08302 -0.06511 D2 1.93844 0.00022 0.00000 0.08872 0.08865 2.02709 D3 -2.31323 0.00024 0.00000 0.08722 0.08725 -2.22598 D4 1.99988 0.00017 0.00000 0.08911 0.08904 2.08891 D5 -2.19675 0.00017 0.00000 0.09480 0.09467 -2.10207 D6 -0.16523 0.00019 0.00000 0.09329 0.09327 -0.07196 D7 -2.25948 0.00008 0.00000 0.08990 0.08993 -2.16955 D8 -0.17292 0.00008 0.00000 0.09559 0.09557 -0.07735 D9 1.85860 0.00010 0.00000 0.09408 0.09417 1.95276 D10 -0.44158 -0.00046 0.00000 -0.09403 -0.09380 -0.53538 D11 3.00522 -0.00025 0.00000 -0.04319 -0.04323 2.96200 D12 1.21984 -0.00042 0.00000 -0.02902 -0.02940 1.19044 D13 -2.59988 -0.00026 0.00000 -0.09718 -0.09687 -2.69675 D14 0.84692 -0.00005 0.00000 -0.04634 -0.04629 0.80063 D15 -0.93846 -0.00021 0.00000 -0.03217 -0.03247 -0.97093 D16 1.68086 -0.00021 0.00000 -0.09766 -0.09743 1.58343 D17 -1.15552 0.00000 0.00000 -0.04681 -0.04686 -1.20238 D18 -2.94091 -0.00016 0.00000 -0.03265 -0.03303 -2.97394 D19 0.68965 -0.00010 0.00000 -0.04598 -0.04605 0.64361 D20 -2.94105 -0.00014 0.00000 0.00323 0.00329 -2.93776 D21 -1.14382 0.00031 0.00000 -0.00633 -0.00652 -1.15035 D22 -1.41716 -0.00016 0.00000 -0.04965 -0.04963 -1.46679 D23 1.23532 -0.00020 0.00000 -0.00044 -0.00029 1.23503 D24 3.03255 0.00025 0.00000 -0.01001 -0.01010 3.02244 D25 2.85840 -0.00018 0.00000 -0.04875 -0.04882 2.80958 D26 -0.77230 -0.00022 0.00000 0.00046 0.00051 -0.77179 D27 1.02492 0.00023 0.00000 -0.00911 -0.00930 1.01562 D28 -0.64999 -0.00012 0.00000 0.00570 0.00591 -0.64408 D29 2.68555 -0.00026 0.00000 -0.00477 -0.00484 2.68071 D30 3.01259 -0.00014 0.00000 -0.04872 -0.04845 2.96414 D31 0.06494 -0.00029 0.00000 -0.05920 -0.05921 0.00574 D32 1.21176 -0.00022 0.00000 -0.03320 -0.03292 1.17884 D33 -1.73589 -0.00036 0.00000 -0.04368 -0.04367 -1.77956 D34 1.07711 0.00000 0.00000 0.00230 0.00220 1.07932 D35 -2.87287 -0.00009 0.00000 0.00140 0.00152 -2.87135 D36 -0.93037 -0.00039 0.00000 0.00056 0.00044 -0.92993 D37 -1.04238 0.00016 0.00000 0.00696 0.00691 -1.03547 D38 1.29082 0.00007 0.00000 0.00606 0.00623 1.29706 D39 -3.04986 -0.00023 0.00000 0.00522 0.00515 -3.04471 D40 3.10685 0.00027 0.00000 0.00830 0.00823 3.11508 D41 -0.84313 0.00018 0.00000 0.00740 0.00755 -0.83558 D42 1.09937 -0.00012 0.00000 0.00655 0.00647 1.10584 D43 0.02808 -0.00004 0.00000 -0.01457 -0.01478 0.01330 D44 -2.94845 -0.00007 0.00000 -0.01063 -0.01100 -2.95945 D45 2.97747 0.00010 0.00000 -0.00395 -0.00389 2.97357 D46 0.00094 0.00007 0.00000 -0.00001 -0.00012 0.00082 D47 0.53621 0.00030 0.00000 0.05783 0.05727 0.59348 D48 -2.92817 0.00016 0.00000 0.00413 0.00387 -2.92430 D49 -1.11842 0.00006 0.00000 -0.02197 -0.02215 -1.14058 D50 -2.77220 0.00033 0.00000 0.05361 0.05322 -2.71897 D51 0.04660 0.00019 0.00000 -0.00009 -0.00018 0.04642 D52 1.85635 0.00009 0.00000 -0.02619 -0.02620 1.83015 D53 -1.13763 0.00023 0.00000 0.01549 0.01520 -1.12243 D54 2.81528 0.00020 0.00000 0.01462 0.01343 2.82871 D55 0.87245 0.00040 0.00000 0.01817 0.01757 0.89002 D56 0.99399 0.00028 0.00000 0.00443 0.00509 0.99908 D57 -1.33629 0.00025 0.00000 0.00355 0.00332 -1.33297 D58 3.00406 0.00045 0.00000 0.00711 0.00746 3.01153 D59 3.12379 -0.00001 0.00000 0.00554 0.00597 3.12976 D60 0.79351 -0.00004 0.00000 0.00467 0.00420 0.79771 D61 -1.14932 0.00015 0.00000 0.00822 0.00834 -1.14098 D62 0.02129 0.00000 0.00000 -0.00215 -0.00235 0.01894 D63 1.66605 0.00005 0.00000 0.10066 0.09973 1.76578 D64 -1.90030 -0.00004 0.00000 -0.01394 -0.01400 -1.91429 D65 -1.90832 0.00032 0.00000 0.05565 0.05624 -1.85208 D66 -0.26355 0.00037 0.00000 0.15846 0.15832 -0.10524 D67 2.45329 0.00027 0.00000 0.04386 0.04459 2.49788 D68 1.96436 -0.00001 0.00000 -0.01666 -0.01680 1.94756 D69 -2.67406 0.00004 0.00000 0.08615 0.08528 -2.58878 D70 0.04278 -0.00005 0.00000 -0.02845 -0.02844 0.01433 D71 1.96572 0.00032 0.00000 0.00051 0.00024 1.96595 D72 -0.05397 -0.00007 0.00000 0.01440 0.01452 -0.03945 D73 -2.61478 -0.00035 0.00000 -0.04816 -0.04809 -2.66287 D74 -1.97179 -0.00007 0.00000 0.00901 0.00936 -1.96243 D75 -0.01409 0.00013 0.00000 0.03085 0.03073 0.01664 D76 2.80062 0.00010 0.00000 -0.05826 -0.05842 2.74220 D77 2.02695 -0.00019 0.00000 -0.02189 -0.02189 2.00506 D78 -2.05008 -0.00004 0.00000 -0.01926 -0.01917 -2.06925 D79 -0.01921 -0.00017 0.00000 -0.02102 -0.02095 -0.04015 D80 -1.99600 0.00014 0.00000 0.00146 0.00153 -1.99447 D81 2.07187 -0.00003 0.00000 0.00411 0.00408 2.07596 D82 0.04476 0.00011 0.00000 0.00385 0.00386 0.04862 Item Value Threshold Converged? Maximum Force 0.003280 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.175301 0.001800 NO RMS Displacement 0.030991 0.001200 NO Predicted change in Energy=-3.487065D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755608 -0.806740 1.415239 2 6 0 -0.742119 0.733652 1.450046 3 6 0 -1.053783 1.352000 0.109072 4 6 0 -1.998607 0.747133 -0.718322 5 6 0 -2.045033 -0.658256 -0.737924 6 6 0 -1.163958 -1.355509 0.074647 7 1 0 0.236555 -1.212178 1.701499 8 1 0 -1.503943 1.094515 2.172776 9 1 0 -0.859554 2.422721 0.043774 10 1 0 -2.557989 1.322801 -1.448205 11 1 0 -2.642373 -1.170507 -1.486813 12 1 0 -1.019584 -2.427207 -0.049125 13 1 0 -1.465662 -1.190522 2.177289 14 1 0 0.231374 1.106878 1.824098 15 6 0 0.628971 0.716029 -0.955688 16 6 0 0.636985 -0.680719 -0.989737 17 6 0 2.344546 -0.012333 0.409232 18 1 0 0.416929 1.435823 -1.725992 19 1 0 0.362042 -1.392204 -1.741159 20 1 0 2.193300 -0.036256 1.495863 21 1 0 3.389187 -0.009898 0.070191 22 8 0 1.680977 -1.165057 -0.178235 23 8 0 1.688795 1.164129 -0.129182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540844 0.000000 3 C 2.540696 1.509205 0.000000 4 C 2.917473 2.506145 1.393964 0.000000 5 C 2.514115 2.902104 2.396061 1.406293 0.000000 6 C 1.505020 2.536586 2.709968 2.397195 1.386624 7 H 1.109375 2.192553 3.282652 3.832804 3.385744 8 H 2.179137 1.110376 2.127867 2.953610 3.440517 9 H 3.510148 2.200987 1.090152 2.164677 3.392467 10 H 3.997853 3.470495 2.165317 1.084910 2.166151 11 H 3.480533 3.982703 3.381346 2.163875 1.086301 12 H 2.199991 3.509349 3.782671 3.388620 2.157586 13 H 1.110039 2.180560 3.303268 3.524642 3.019511 14 H 2.191628 1.107656 2.157088 3.400901 3.855085 15 C 3.139614 2.769071 2.090415 2.638461 3.014362 16 C 2.781925 3.139254 2.863219 3.009779 2.693907 17 C 3.354711 3.341750 3.674254 4.550950 4.582749 18 H 4.033764 3.453064 2.353184 2.706382 3.379748 19 H 3.399229 3.990266 3.599801 3.345985 2.709090 20 H 3.048968 3.035052 3.793942 4.805039 4.831165 21 H 4.429834 4.418660 4.647178 5.497561 5.532103 22 O 2.933342 3.482497 3.727872 4.181806 3.801743 23 O 3.499237 2.930634 2.759311 3.757380 4.199181 6 7 8 9 10 6 C 0.000000 7 H 2.151426 0.000000 8 H 3.243509 2.927843 0.000000 9 H 3.790598 4.142704 2.590756 0.000000 10 H 3.381678 4.914899 3.778178 2.514061 0.000000 11 H 2.158261 4.295963 4.451846 4.293300 2.495034 12 H 1.088440 2.473634 4.192132 4.853457 4.287969 13 H 2.130575 1.767594 2.285361 4.239667 4.544686 14 H 3.327294 2.322300 1.770043 2.468019 4.305245 15 C 2.927022 3.306450 3.805241 2.475364 3.281381 16 C 2.198102 2.772282 4.211474 3.597097 3.798966 17 C 3.771694 2.748310 4.375622 4.040953 5.409945 18 H 3.678727 4.334989 4.359659 2.394879 2.989995 19 H 2.372167 3.449646 4.998455 4.385422 3.997956 20 H 3.877044 2.292145 3.925106 4.180316 5.752331 21 H 4.747823 3.747763 5.439054 4.895930 6.280964 22 O 2.862495 2.371070 4.558139 4.401787 5.076524 23 O 3.811604 3.332750 3.936677 2.847463 4.449738 11 12 13 14 15 11 H 0.000000 12 H 2.505931 0.000000 13 H 3.848466 2.585594 0.000000 14 H 4.940347 4.190897 2.877971 0.000000 15 C 3.813503 3.663267 4.223502 2.835146 0.000000 16 C 3.352785 2.584414 3.835502 3.358227 1.397185 17 C 5.459461 4.166423 4.362550 2.778485 2.310133 18 H 4.026101 4.449545 5.067290 3.570122 1.075376 19 H 3.023302 2.417251 4.328442 4.355863 2.265582 20 H 5.793671 4.292582 3.896752 2.294264 3.003857 21 H 6.336481 5.029401 5.422480 3.780894 3.032852 22 O 4.517053 2.983743 3.930709 3.357435 2.291208 23 O 5.104185 4.498824 4.562322 2.437756 1.416733 16 17 18 19 20 16 C 0.000000 17 C 2.306430 0.000000 18 H 2.251720 3.220566 0.000000 19 H 1.070719 3.233968 2.828599 0.000000 20 H 3.002609 1.097368 3.962683 3.958588 0.000000 21 H 3.024576 1.098284 3.761742 3.788848 1.861016 22 O 1.408204 1.454033 3.279930 2.057649 2.083091 23 O 2.291358 1.450504 2.059433 3.300542 2.082359 21 22 23 21 H 0.000000 22 O 2.077038 0.000000 23 O 2.075915 2.329715 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722033 -0.848203 1.390799 2 6 0 -0.699623 0.690276 1.473138 3 6 0 -1.030593 1.351554 0.157512 4 6 0 -1.992547 0.777338 -0.671980 5 6 0 -2.046901 -0.626518 -0.734372 6 6 0 -1.155982 -1.353004 0.041003 7 1 0 0.272626 -1.267188 1.647349 8 1 0 -1.447139 1.032197 2.219626 9 1 0 -0.831707 2.422827 0.122150 10 1 0 -2.561082 1.378157 -1.373989 11 1 0 -2.659596 -1.112302 -1.488474 12 1 0 -1.019524 -2.421025 -0.118403 13 1 0 -1.421151 -1.252034 2.152600 14 1 0 0.282068 1.046929 1.841897 15 6 0 0.630430 0.740806 -0.955064 16 6 0 0.630309 -0.654229 -1.032556 17 6 0 2.364900 -0.038030 0.357088 18 1 0 0.409275 1.485240 -1.698932 19 1 0 0.338839 -1.340643 -1.800879 20 1 0 2.231943 -0.095005 1.444881 21 1 0 3.403649 -0.030149 0.000485 22 8 0 1.685253 -1.168667 -0.254427 23 8 0 1.706502 1.157799 -0.133287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9014142 1.0976488 1.0232327 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 383.4052400061 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= 0.999330 0.035114 0.002367 -0.010047 Ang= 4.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.530539800246E-02 A.U. after 16 cycles NFock= 15 Conv=0.51D-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 0.000093803 -0.000214415 0.000454494 2 6 0.000349126 0.000088015 0.000076854 3 6 -0.000770692 -0.000252529 -0.000569837 4 6 0.000236645 0.000503829 -0.000177191 5 6 -0.001226691 0.000253756 -0.000999980 6 6 0.001397455 -0.000517161 0.000336350 7 1 0.000004727 0.000028013 -0.000018070 8 1 0.000129107 0.000064607 0.000107676 9 1 -0.000479381 0.000256626 0.000232127 10 1 -0.000045141 -0.000025385 0.000172588 11 1 0.000028771 0.000021365 0.000050226 12 1 -0.000326998 -0.000235030 0.000361368 13 1 -0.000138601 0.000080925 -0.000078825 14 1 0.000163773 -0.000070251 -0.000139024 15 6 0.000369489 0.003641033 0.000148031 16 6 -0.000040064 -0.003215112 -0.000096557 17 6 0.000077182 -0.000079235 0.000253525 18 1 -0.000322395 0.000369129 0.000002552 19 1 -0.000263935 -0.000341550 -0.000528380 20 1 -0.000062724 0.000017007 0.000020180 21 1 0.000041314 -0.000038789 0.000061086 22 8 0.000296322 -0.000323130 0.000443601 23 8 0.000488907 -0.000011718 -0.000112795 ------------------------------------------------------------------- Cartesian Forces: Max 0.003641033 RMS 0.000687534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003087412 RMS 0.000343573 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 --- -0.04699 0.00090 0.00308 0.00475 0.00544 Eigenvalues --- 0.01061 0.01281 0.01590 0.01761 0.02069 Eigenvalues --- 0.02315 0.02393 0.02809 0.02994 0.03131 Eigenvalues --- 0.03291 0.03584 0.03900 0.04143 0.04180 Eigenvalues --- 0.04551 0.05529 0.05687 0.06058 0.06478 Eigenvalues --- 0.06643 0.06822 0.07009 0.07054 0.07706 Eigenvalues --- 0.08442 0.08631 0.09010 0.09091 0.09995 Eigenvalues --- 0.10080 0.10397 0.12295 0.14719 0.19280 Eigenvalues --- 0.23574 0.24116 0.24282 0.25130 0.25236 Eigenvalues --- 0.25273 0.25873 0.26191 0.26321 0.26552 Eigenvalues --- 0.26886 0.27460 0.28832 0.31553 0.31868 Eigenvalues --- 0.32006 0.33056 0.33459 0.34750 0.36177 Eigenvalues --- 0.43167 0.46460 0.61752 Eigenvectors required to have negative eigenvalues: R10 R16 D67 D65 D73 1 -0.56935 -0.48127 -0.20155 -0.16144 0.14918 D69 D29 R17 D28 D10 1 0.13743 -0.13725 0.12526 -0.12270 -0.12030 RFO step: Lambda0=2.686761813D-06 Lambda=-2.27258708D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01984032 RMS(Int)= 0.00034328 Iteration 2 RMS(Cart)= 0.00036843 RMS(Int)= 0.00016543 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00016543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91177 0.00020 0.00000 0.00035 0.00026 2.91204 R2 2.84408 0.00021 0.00000 0.00303 0.00300 2.84708 R3 2.09641 -0.00001 0.00000 -0.00107 -0.00107 2.09534 R4 2.09767 0.00001 0.00000 0.00011 0.00011 2.09778 R5 2.85198 0.00036 0.00000 -0.00356 -0.00360 2.84838 R6 2.09831 0.00000 0.00000 -0.00021 -0.00021 2.09809 R7 2.09317 0.00007 0.00000 0.00147 0.00147 2.09464 R8 2.63421 0.00008 0.00000 -0.00713 -0.00704 2.62717 R9 2.06009 0.00015 0.00000 -0.00162 -0.00162 2.05847 R10 3.95031 0.00030 0.00000 0.09021 0.09014 4.04045 R11 2.65751 0.00067 0.00000 0.00055 0.00079 2.65830 R12 2.05018 -0.00011 0.00000 0.00084 0.00084 2.05103 R13 2.62034 0.00167 0.00000 0.00879 0.00893 2.62927 R14 2.05281 -0.00006 0.00000 -0.00170 -0.00170 2.05111 R15 2.05685 0.00015 0.00000 0.00159 0.00159 2.05844 R16 4.15381 -0.00011 0.00000 -0.08682 -0.08685 4.06696 R17 2.64030 0.00309 0.00000 0.01182 0.01176 2.65206 R18 2.03217 0.00031 0.00000 -0.00436 -0.00436 2.02780 R19 2.67724 0.00029 0.00000 -0.00898 -0.00895 2.66829 R20 2.02337 0.00067 0.00000 0.00354 0.00354 2.02690 R21 2.66112 0.00046 0.00000 0.00673 0.00675 2.66787 R22 2.07372 0.00003 0.00000 0.00027 0.00027 2.07399 R23 2.07546 0.00002 0.00000 -0.00006 -0.00006 2.07540 R24 2.74772 0.00043 0.00000 -0.00287 -0.00294 2.74478 R25 2.74105 0.00061 0.00000 0.00307 0.00299 2.74405 A1 1.96819 0.00001 0.00000 -0.00051 -0.00083 1.96736 A2 1.93018 0.00014 0.00000 0.00029 0.00037 1.93056 A3 1.91317 -0.00018 0.00000 -0.00082 -0.00072 1.91245 A4 1.91691 -0.00009 0.00000 0.00089 0.00101 1.91793 A5 1.88797 0.00006 0.00000 -0.00331 -0.00324 1.88473 A6 1.84272 0.00006 0.00000 0.00364 0.00359 1.84631 A7 1.96895 0.00033 0.00000 0.00057 0.00023 1.96918 A8 1.91091 -0.00021 0.00000 0.00083 0.00091 1.91182 A9 1.93069 -0.00001 0.00000 -0.00036 -0.00025 1.93044 A10 1.87915 -0.00011 0.00000 0.00389 0.00401 1.88316 A11 1.92143 -0.00009 0.00000 -0.00285 -0.00276 1.91867 A12 1.84802 0.00006 0.00000 -0.00210 -0.00215 1.84587 A13 2.08240 0.00007 0.00000 0.01460 0.01406 2.09646 A14 2.00297 -0.00009 0.00000 -0.00034 -0.00050 2.00247 A15 1.73320 -0.00035 0.00000 -0.02700 -0.02682 1.70638 A16 2.10760 -0.00002 0.00000 0.00156 0.00151 2.10911 A17 1.68230 0.00035 0.00000 -0.01262 -0.01245 1.66986 A18 1.69600 0.00007 0.00000 0.00403 0.00396 1.69996 A19 2.05363 0.00007 0.00000 0.00313 0.00312 2.05675 A20 2.11595 -0.00005 0.00000 -0.00104 -0.00104 2.11491 A21 2.09887 0.00002 0.00000 -0.00197 -0.00195 2.09692 A22 2.06391 -0.00015 0.00000 -0.00574 -0.00571 2.05821 A23 2.09326 0.00011 0.00000 0.00348 0.00345 2.09671 A24 2.11329 0.00007 0.00000 0.00087 0.00084 2.11413 A25 2.10719 -0.00014 0.00000 -0.00719 -0.00780 2.09939 A26 2.00901 -0.00004 0.00000 -0.00305 -0.00306 2.00594 A27 1.66804 -0.00006 0.00000 0.02440 0.02453 1.69257 A28 2.10919 0.00013 0.00000 -0.00117 -0.00117 2.10802 A29 1.65337 0.00018 0.00000 0.01696 0.01707 1.67043 A30 1.70977 0.00002 0.00000 -0.01008 -0.01011 1.69966 A31 1.89776 -0.00030 0.00000 -0.01656 -0.01667 1.88109 A32 1.57329 -0.00007 0.00000 -0.02884 -0.02848 1.54481 A33 1.78116 0.00050 0.00000 0.00276 0.00281 1.78397 A34 2.28208 0.00022 0.00000 0.01640 0.01561 2.29769 A35 1.90299 -0.00044 0.00000 0.00167 0.00161 1.90460 A36 1.93231 0.00022 0.00000 0.01034 0.00993 1.94224 A37 1.86543 -0.00018 0.00000 0.01284 0.01274 1.87817 A38 1.49618 0.00011 0.00000 0.03283 0.03315 1.52933 A39 1.79546 0.00006 0.00000 -0.00695 -0.00683 1.78863 A40 2.31844 0.00004 0.00000 -0.01348 -0.01426 2.30418 A41 1.91138 -0.00020 0.00000 -0.00541 -0.00543 1.90596 A42 1.94577 0.00020 0.00000 -0.00244 -0.00277 1.94299 A43 2.02286 0.00000 0.00000 -0.00001 -0.00001 2.02285 A44 1.89641 -0.00012 0.00000 0.00060 0.00063 1.89704 A45 1.89962 -0.00019 0.00000 -0.00120 -0.00117 1.89845 A46 1.88716 -0.00014 0.00000 0.00160 0.00160 1.88876 A47 1.88980 -0.00003 0.00000 -0.00179 -0.00179 1.88801 A48 1.86159 0.00054 0.00000 0.00091 0.00083 1.86242 A49 1.87391 -0.00003 0.00000 0.00081 0.00086 1.87477 A50 1.87361 0.00014 0.00000 0.00171 0.00177 1.87539 D1 -0.06511 0.00014 0.00000 0.05833 0.05829 -0.00682 D2 2.02709 0.00007 0.00000 0.06418 0.06414 2.09123 D3 -2.22598 0.00002 0.00000 0.06191 0.06192 -2.16405 D4 2.08891 0.00014 0.00000 0.05934 0.05929 2.14820 D5 -2.10207 0.00007 0.00000 0.06520 0.06514 -2.03693 D6 -0.07196 0.00002 0.00000 0.06293 0.06293 -0.00903 D7 -2.16955 0.00018 0.00000 0.06345 0.06345 -2.10610 D8 -0.07735 0.00012 0.00000 0.06931 0.06930 -0.00805 D9 1.95276 0.00006 0.00000 0.06704 0.06708 2.01985 D10 -0.53538 0.00012 0.00000 -0.04763 -0.04760 -0.58298 D11 2.96200 0.00025 0.00000 -0.01369 -0.01373 2.94826 D12 1.19044 0.00026 0.00000 -0.01395 -0.01398 1.17646 D13 -2.69675 -0.00001 0.00000 -0.04831 -0.04825 -2.74500 D14 0.80063 0.00012 0.00000 -0.01437 -0.01438 0.78625 D15 -0.97093 0.00014 0.00000 -0.01463 -0.01463 -0.98556 D16 1.58343 -0.00006 0.00000 -0.05128 -0.05127 1.53216 D17 -1.20238 0.00006 0.00000 -0.01735 -0.01740 -1.21978 D18 -2.97394 0.00008 0.00000 -0.01760 -0.01765 -2.99159 D19 0.64361 -0.00015 0.00000 -0.04773 -0.04783 0.59578 D20 -2.93776 -0.00025 0.00000 -0.01130 -0.01128 -2.94905 D21 -1.15035 -0.00037 0.00000 -0.02054 -0.02045 -1.17080 D22 -1.46679 -0.00002 0.00000 -0.05177 -0.05186 -1.51864 D23 1.23503 -0.00012 0.00000 -0.01534 -0.01531 1.21972 D24 3.02244 -0.00024 0.00000 -0.02458 -0.02448 2.99797 D25 2.80958 0.00002 0.00000 -0.04994 -0.05008 2.75950 D26 -0.77179 -0.00008 0.00000 -0.01351 -0.01353 -0.78532 D27 1.01562 -0.00021 0.00000 -0.02276 -0.02270 0.99293 D28 -0.64408 0.00027 0.00000 0.02139 0.02155 -0.62252 D29 2.68071 0.00002 0.00000 0.02084 0.02095 2.70166 D30 2.96414 0.00039 0.00000 -0.01707 -0.01701 2.94713 D31 0.00574 0.00014 0.00000 -0.01761 -0.01762 -0.01188 D32 1.17884 0.00009 0.00000 -0.01425 -0.01420 1.16464 D33 -1.77956 -0.00016 0.00000 -0.01479 -0.01480 -1.79436 D34 1.07932 0.00006 0.00000 0.00798 0.00795 1.08726 D35 -2.87135 0.00017 0.00000 0.00712 0.00741 -2.86394 D36 -0.92993 0.00043 0.00000 0.01133 0.01135 -0.91858 D37 -1.03547 -0.00003 0.00000 0.00229 0.00217 -1.03330 D38 1.29706 0.00009 0.00000 0.00143 0.00163 1.29869 D39 -3.04471 0.00035 0.00000 0.00564 0.00557 -3.03914 D40 3.11508 -0.00010 0.00000 0.00259 0.00251 3.11759 D41 -0.83558 0.00002 0.00000 0.00173 0.00197 -0.83361 D42 1.10584 0.00028 0.00000 0.00594 0.00591 1.11175 D43 0.01330 -0.00002 0.00000 -0.00995 -0.00992 0.00338 D44 -2.95945 -0.00019 0.00000 -0.00088 -0.00093 -2.96038 D45 2.97357 0.00021 0.00000 -0.00932 -0.00923 2.96434 D46 0.00082 0.00005 0.00000 -0.00025 -0.00024 0.00058 D47 0.59348 -0.00016 0.00000 0.02116 0.02104 0.61453 D48 -2.92430 -0.00033 0.00000 -0.01520 -0.01531 -2.93962 D49 -1.14058 -0.00017 0.00000 -0.01672 -0.01681 -1.15738 D50 -2.71897 0.00002 0.00000 0.01224 0.01221 -2.70677 D51 0.04642 -0.00016 0.00000 -0.02413 -0.02415 0.02228 D52 1.83015 0.00000 0.00000 -0.02565 -0.02564 1.80451 D53 -1.12243 0.00010 0.00000 0.00390 0.00392 -1.11850 D54 2.82871 0.00005 0.00000 0.00440 0.00405 2.83276 D55 0.89002 -0.00017 0.00000 -0.00014 -0.00019 0.88983 D56 0.99908 -0.00003 0.00000 0.00322 0.00341 1.00248 D57 -1.33297 -0.00007 0.00000 0.00372 0.00353 -1.32944 D58 3.01153 -0.00030 0.00000 -0.00082 -0.00071 3.01082 D59 3.12976 0.00014 0.00000 0.00383 0.00396 3.13372 D60 0.79771 0.00010 0.00000 0.00433 0.00408 0.80179 D61 -1.14098 -0.00013 0.00000 -0.00021 -0.00016 -1.14113 D62 0.01894 -0.00020 0.00000 -0.00233 -0.00233 0.01661 D63 1.76578 -0.00020 0.00000 0.05147 0.05111 1.81688 D64 -1.91429 -0.00009 0.00000 0.00184 0.00182 -1.91247 D65 -1.85208 0.00006 0.00000 0.04623 0.04660 -1.80548 D66 -0.10524 0.00006 0.00000 0.10003 0.10003 -0.00520 D67 2.49788 0.00017 0.00000 0.05040 0.05075 2.54863 D68 1.94756 0.00003 0.00000 -0.00649 -0.00648 1.94108 D69 -2.58878 0.00003 0.00000 0.04731 0.04695 -2.54183 D70 0.01433 0.00014 0.00000 -0.00232 -0.00233 0.01200 D71 1.96595 -0.00037 0.00000 -0.01902 -0.01914 1.94681 D72 -0.03945 -0.00010 0.00000 -0.00231 -0.00230 -0.04176 D73 -2.66287 -0.00019 0.00000 -0.04702 -0.04689 -2.70976 D74 -1.96243 0.00014 0.00000 -0.00300 -0.00292 -1.96535 D75 0.01664 -0.00012 0.00000 0.00603 0.00605 0.02268 D76 2.74220 -0.00005 0.00000 -0.03578 -0.03600 2.70620 D77 2.00506 0.00004 0.00000 -0.00785 -0.00787 1.99719 D78 -2.06925 -0.00013 0.00000 -0.00640 -0.00640 -2.07566 D79 -0.04015 0.00004 0.00000 -0.00724 -0.00727 -0.04742 D80 -1.99447 0.00000 0.00000 0.00537 0.00539 -1.98908 D81 2.07596 0.00015 0.00000 0.00739 0.00738 2.08334 D82 0.04862 0.00006 0.00000 0.00595 0.00598 0.05460 Item Value Threshold Converged? Maximum Force 0.003087 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.078744 0.001800 NO RMS Displacement 0.019797 0.001200 NO Predicted change in Energy=-1.243407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755318 -0.800110 1.413985 2 6 0 -0.731661 0.740280 1.449567 3 6 0 -1.083572 1.361301 0.121997 4 6 0 -2.012391 0.747763 -0.710845 5 6 0 -2.037370 -0.658340 -0.743863 6 6 0 -1.134391 -1.345200 0.061560 7 1 0 0.225462 -1.212879 1.725668 8 1 0 -1.462274 1.105603 2.201517 9 1 0 -0.895573 2.432197 0.055666 10 1 0 -2.579467 1.320200 -1.437990 11 1 0 -2.623464 -1.175356 -1.497049 12 1 0 -0.981027 -2.416627 -0.061121 13 1 0 -1.491060 -1.177991 2.154392 14 1 0 0.257877 1.107512 1.788074 15 6 0 0.638187 0.711490 -0.966501 16 6 0 0.627790 -0.691731 -0.986974 17 6 0 2.336566 -0.023671 0.414494 18 1 0 0.401004 1.437452 -1.720288 19 1 0 0.377567 -1.396740 -1.755609 20 1 0 2.174790 -0.032801 1.499977 21 1 0 3.384357 -0.032530 0.085531 22 8 0 1.668809 -1.175857 -0.165379 23 8 0 1.696605 1.154330 -0.143468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540983 0.000000 3 C 2.539425 1.507299 0.000000 4 C 2.913940 2.511515 1.390238 0.000000 5 C 2.513974 2.910696 2.395494 1.406712 0.000000 6 C 1.506609 2.537318 2.707652 2.397495 1.391350 7 H 1.108808 2.192520 3.303291 3.845608 3.395071 8 H 2.179847 1.110263 2.129131 2.985386 3.481018 9 H 3.508919 2.198275 1.089295 2.161514 3.390334 10 H 3.994621 3.476878 2.161701 1.085357 2.165710 11 H 3.479209 3.991381 3.380415 2.165620 1.085403 12 H 2.200002 3.508622 3.783753 3.391050 2.161845 13 H 1.110096 2.180190 3.277908 3.491403 2.994725 14 H 2.192152 1.108436 2.153997 3.395310 3.846699 15 C 3.145394 2.777534 2.138115 2.663127 3.014068 16 C 2.772965 3.136158 2.893702 3.019759 2.676433 17 C 3.340897 3.327013 3.701493 4.557953 4.569017 18 H 4.020874 3.437580 2.367230 2.705388 3.360270 19 H 3.418438 4.008790 3.642406 3.376733 2.720439 20 H 3.030131 3.007931 3.802535 4.798907 4.813358 21 H 4.414848 4.404479 4.680436 5.510714 5.520386 22 O 2.917528 3.470142 3.754378 4.189163 3.786586 23 O 3.501060 2.933542 2.800480 3.774105 4.193902 6 7 8 9 10 6 C 0.000000 7 H 2.153129 0.000000 8 H 3.270069 2.906930 0.000000 9 H 3.784944 4.163197 2.585668 0.000000 10 H 3.382492 4.928778 3.813159 2.510587 0.000000 11 H 2.162278 4.301592 4.497835 4.290801 2.496642 12 H 1.089279 2.469259 4.213933 4.850984 4.291230 13 H 2.129581 1.769595 2.284261 4.218141 4.508969 14 H 3.306819 2.321456 1.769140 2.467078 4.301540 15 C 2.903259 3.334863 3.821465 2.521524 3.308494 16 C 2.152145 2.791395 4.214883 3.628589 3.812844 17 C 3.730757 2.755024 4.347401 4.075141 5.422644 18 H 3.643566 4.350825 4.354593 2.413429 2.996105 19 H 2.364483 3.489445 5.030465 4.422937 4.028238 20 H 3.839546 2.289847 3.875094 4.193970 5.750237 21 H 4.705610 3.749919 5.409489 4.938986 6.302238 22 O 2.817466 2.379219 4.539927 4.432040 5.088978 23 O 3.782093 3.355832 3.934443 2.896892 4.470804 11 12 13 14 15 11 H 0.000000 12 H 2.510028 0.000000 13 H 3.823005 2.588986 0.000000 14 H 4.930075 4.168208 2.901119 0.000000 15 C 3.805264 3.636851 4.224192 2.808763 0.000000 16 C 3.326367 2.533922 3.820229 3.327912 1.403408 17 C 5.438959 4.118115 4.360094 2.736284 2.309134 18 H 4.002999 4.417779 5.043173 3.526748 1.073067 19 H 3.020273 2.399424 4.339092 4.340886 2.266109 20 H 5.771554 4.251922 3.895918 2.248971 2.999772 21 H 6.317003 4.976143 5.418667 3.738078 3.033445 22 O 4.494102 2.927800 3.919963 3.319712 2.294789 23 O 5.091425 4.464104 4.569583 2.408939 1.411998 16 17 18 19 20 16 C 0.000000 17 C 2.308751 0.000000 18 H 2.263316 3.230879 0.000000 19 H 1.072590 3.229914 2.834510 0.000000 20 H 3.002053 1.097511 3.959554 3.960957 0.000000 21 H 3.030425 1.098253 3.784472 3.780430 1.861105 22 O 1.411778 1.452475 3.294610 2.060322 2.082308 23 O 2.293863 1.452088 2.060364 3.293451 2.082992 21 22 23 21 H 0.000000 22 O 2.076838 0.000000 23 O 2.075954 2.330456 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709088 -0.813885 1.411768 2 6 0 -0.694563 0.726380 1.456489 3 6 0 -1.075277 1.353202 0.139636 4 6 0 -2.015648 0.738758 -0.679462 5 6 0 -2.032300 -0.667249 -0.720759 6 6 0 -1.110010 -1.353152 0.063315 7 1 0 0.279976 -1.222190 1.702447 8 1 0 -1.413239 1.082367 2.224253 9 1 0 -0.895371 2.425678 0.076463 10 1 0 -2.599904 1.311940 -1.392279 11 1 0 -2.629130 -1.183441 -1.466037 12 1 0 -0.952165 -2.422795 -0.068885 13 1 0 -1.428381 -1.201035 2.163462 14 1 0 0.298800 1.097938 1.778678 15 6 0 0.629841 0.721209 -0.984950 16 6 0 0.627985 -0.681897 -1.013959 17 6 0 2.358488 -0.011356 0.359382 18 1 0 0.373936 1.450209 -1.729628 19 1 0 0.367865 -1.383807 -1.782145 20 1 0 2.217180 -0.028159 1.447628 21 1 0 3.399953 -0.011422 0.010799 22 8 0 1.687303 -1.164280 -0.215041 23 8 0 1.700686 1.165861 -0.179149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8991165 1.0990552 1.0246079 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 383.4277385601 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= 0.999900 0.013118 -0.000957 -0.005229 Ang= 1.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.539305659794E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-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 -0.000165396 0.000048106 0.000054188 2 6 0.000072446 -0.000040542 0.000273609 3 6 0.000626447 0.000538526 0.000028705 4 6 -0.000140727 -0.000703618 -0.000676568 5 6 0.000953087 -0.000342405 0.000368388 6 6 -0.000129157 0.000342398 -0.001108334 7 1 -0.000021382 0.000026893 0.000041593 8 1 0.000023832 0.000002302 -0.000011498 9 1 -0.000389771 0.000339373 0.000056636 10 1 -0.000193689 -0.000017774 0.000160748 11 1 -0.000127177 0.000007431 0.000196341 12 1 -0.000541697 -0.000140753 0.000275568 13 1 0.000016673 -0.000004943 0.000006990 14 1 -0.000009233 -0.000020895 -0.000001517 15 6 0.000030073 -0.003002441 0.000288427 16 6 -0.000330931 0.002547494 0.000421642 17 6 0.000091466 -0.000071881 -0.000007135 18 1 -0.000086628 0.000150536 -0.000059825 19 1 -0.000133071 0.000027182 -0.000120086 20 1 -0.000017695 0.000019752 0.000019963 21 1 0.000022351 0.000006337 0.000027179 22 8 0.000191835 0.000053843 -0.000382516 23 8 0.000258341 0.000235080 0.000147499 ------------------------------------------------------------------- Cartesian Forces: Max 0.003002441 RMS 0.000556444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001910129 RMS 0.000224081 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 --- -0.04700 0.00068 0.00310 0.00486 0.00536 Eigenvalues --- 0.01061 0.01277 0.01589 0.01758 0.02069 Eigenvalues --- 0.02316 0.02393 0.02803 0.02994 0.03132 Eigenvalues --- 0.03290 0.03581 0.03909 0.04125 0.04194 Eigenvalues --- 0.04551 0.05525 0.05687 0.06073 0.06478 Eigenvalues --- 0.06647 0.06823 0.07012 0.07053 0.07706 Eigenvalues --- 0.08445 0.08628 0.09010 0.09091 0.09996 Eigenvalues --- 0.10068 0.10397 0.12295 0.14720 0.19302 Eigenvalues --- 0.23577 0.24118 0.24281 0.25130 0.25236 Eigenvalues --- 0.25273 0.25875 0.26191 0.26322 0.26554 Eigenvalues --- 0.26886 0.27461 0.28837 0.31555 0.31893 Eigenvalues --- 0.32010 0.33077 0.33467 0.34752 0.36200 Eigenvalues --- 0.43165 0.46467 0.61757 Eigenvectors required to have negative eigenvalues: R10 R16 D67 D65 D73 1 -0.56965 -0.48110 -0.20407 -0.16425 0.14793 D29 D69 R17 D28 D10 1 -0.13855 0.13553 0.12529 -0.12379 -0.11903 RFO step: Lambda0=2.048943503D-07 Lambda=-8.30392075D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01129059 RMS(Int)= 0.00008581 Iteration 2 RMS(Cart)= 0.00009490 RMS(Int)= 0.00004776 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91204 0.00000 0.00000 0.00023 0.00024 2.91228 R2 2.84708 0.00019 0.00000 0.00263 0.00263 2.84971 R3 2.09534 -0.00002 0.00000 -0.00073 -0.00073 2.09461 R4 2.09778 0.00000 0.00000 0.00013 0.00013 2.09791 R5 2.84838 0.00016 0.00000 -0.00139 -0.00139 2.84699 R6 2.09809 -0.00002 0.00000 -0.00032 -0.00032 2.09777 R7 2.09464 -0.00002 0.00000 0.00062 0.00062 2.09526 R8 2.62717 0.00052 0.00000 -0.00022 -0.00019 2.62697 R9 2.05847 0.00026 0.00000 -0.00081 -0.00081 2.05766 R10 4.04045 0.00004 0.00000 0.04643 0.04643 4.08689 R11 2.65830 -0.00038 0.00000 -0.00011 -0.00008 2.65822 R12 2.05103 -0.00002 0.00000 0.00044 0.00044 2.05146 R13 2.62927 -0.00105 0.00000 -0.00097 -0.00096 2.62831 R14 2.05111 -0.00007 0.00000 -0.00029 -0.00029 2.05082 R15 2.05844 0.00003 0.00000 0.00099 0.00099 2.05943 R16 4.06696 0.00010 0.00000 -0.04980 -0.04983 4.01714 R17 2.65206 -0.00191 0.00000 -0.01039 -0.01042 2.64164 R18 2.02780 0.00016 0.00000 -0.00053 -0.00053 2.02727 R19 2.66829 0.00043 0.00000 -0.00210 -0.00210 2.66619 R20 2.02690 0.00010 0.00000 0.00279 0.00279 2.02969 R21 2.66787 0.00008 0.00000 0.00452 0.00452 2.67240 R22 2.07399 0.00002 0.00000 -0.00002 -0.00002 2.07397 R23 2.07540 0.00001 0.00000 -0.00002 -0.00002 2.07538 R24 2.74478 -0.00016 0.00000 -0.00156 -0.00157 2.74321 R25 2.74405 -0.00018 0.00000 0.00193 0.00191 2.74596 A1 1.96736 0.00002 0.00000 0.00151 0.00147 1.96883 A2 1.93056 -0.00004 0.00000 -0.00028 -0.00028 1.93028 A3 1.91245 0.00001 0.00000 -0.00054 -0.00052 1.91193 A4 1.91793 0.00004 0.00000 0.00126 0.00127 1.91919 A5 1.88473 -0.00002 0.00000 -0.00205 -0.00203 1.88270 A6 1.84631 -0.00001 0.00000 -0.00005 -0.00006 1.84625 A7 1.96918 -0.00020 0.00000 -0.00004 -0.00007 1.96911 A8 1.91182 0.00003 0.00000 0.00051 0.00053 1.91235 A9 1.93044 0.00009 0.00000 -0.00051 -0.00051 1.92992 A10 1.88316 0.00007 0.00000 0.00188 0.00189 1.88505 A11 1.91867 0.00006 0.00000 -0.00160 -0.00159 1.91708 A12 1.84587 -0.00003 0.00000 -0.00017 -0.00018 1.84570 A13 2.09646 -0.00006 0.00000 0.00330 0.00312 2.09959 A14 2.00247 0.00004 0.00000 0.00434 0.00434 2.00681 A15 1.70638 -0.00004 0.00000 -0.01532 -0.01530 1.69108 A16 2.10911 -0.00001 0.00000 -0.00043 -0.00045 2.10867 A17 1.66986 -0.00019 0.00000 -0.00926 -0.00925 1.66061 A18 1.69996 0.00030 0.00000 0.00706 0.00708 1.70704 A19 2.05675 -0.00011 0.00000 0.00260 0.00263 2.05938 A20 2.11491 0.00011 0.00000 -0.00048 -0.00051 2.11440 A21 2.09692 0.00001 0.00000 -0.00105 -0.00107 2.09585 A22 2.05821 0.00023 0.00000 -0.00042 -0.00040 2.05781 A23 2.09671 -0.00011 0.00000 -0.00020 -0.00021 2.09650 A24 2.11413 -0.00010 0.00000 0.00102 0.00100 2.11513 A25 2.09939 0.00014 0.00000 -0.00603 -0.00617 2.09322 A26 2.00594 -0.00002 0.00000 -0.00239 -0.00254 2.00341 A27 1.69257 -0.00011 0.00000 0.01387 0.01387 1.70644 A28 2.10802 -0.00019 0.00000 -0.00194 -0.00205 2.10597 A29 1.67043 -0.00005 0.00000 0.00522 0.00527 1.67571 A30 1.69966 0.00035 0.00000 0.00730 0.00732 1.70698 A31 1.88109 0.00020 0.00000 -0.00374 -0.00379 1.87730 A32 1.54481 -0.00017 0.00000 -0.02110 -0.02100 1.52380 A33 1.78397 -0.00007 0.00000 -0.00057 -0.00052 1.78345 A34 2.29769 -0.00013 0.00000 0.00797 0.00776 2.30546 A35 1.90460 0.00026 0.00000 0.00512 0.00506 1.90966 A36 1.94224 -0.00012 0.00000 0.00185 0.00168 1.94392 A37 1.87817 0.00020 0.00000 0.00804 0.00797 1.88614 A38 1.52933 -0.00017 0.00000 0.01212 0.01222 1.54155 A39 1.78863 0.00007 0.00000 0.00378 0.00381 1.79244 A40 2.30418 -0.00007 0.00000 -0.00646 -0.00662 2.29757 A41 1.90596 0.00007 0.00000 -0.00151 -0.00157 1.90439 A42 1.94299 -0.00006 0.00000 -0.00574 -0.00587 1.93712 A43 2.02285 -0.00001 0.00000 -0.00008 -0.00008 2.02277 A44 1.89704 0.00011 0.00000 0.00175 0.00177 1.89882 A45 1.89845 0.00011 0.00000 -0.00164 -0.00164 1.89681 A46 1.88876 0.00009 0.00000 0.00033 0.00032 1.88908 A47 1.88801 0.00005 0.00000 0.00026 0.00028 1.88829 A48 1.86242 -0.00039 0.00000 -0.00068 -0.00072 1.86170 A49 1.87477 0.00015 0.00000 -0.00038 -0.00039 1.87438 A50 1.87539 -0.00010 0.00000 -0.00211 -0.00213 1.87325 D1 -0.00682 -0.00002 0.00000 0.02389 0.02390 0.01709 D2 2.09123 -0.00004 0.00000 0.02661 0.02662 2.11785 D3 -2.16405 -0.00002 0.00000 0.02640 0.02642 -2.13763 D4 2.14820 0.00002 0.00000 0.02642 0.02642 2.17462 D5 -2.03693 0.00000 0.00000 0.02914 0.02913 -2.00780 D6 -0.00903 0.00002 0.00000 0.02893 0.02893 0.01990 D7 -2.10610 -0.00001 0.00000 0.02587 0.02587 -2.08023 D8 -0.00805 -0.00003 0.00000 0.02859 0.02859 0.02054 D9 2.01985 -0.00001 0.00000 0.02838 0.02839 2.04824 D10 -0.58298 -0.00006 0.00000 -0.01973 -0.01971 -0.60270 D11 2.94826 0.00018 0.00000 0.00820 0.00816 2.95642 D12 1.17646 -0.00016 0.00000 -0.00642 -0.00645 1.17001 D13 -2.74500 -0.00005 0.00000 -0.02138 -0.02135 -2.76635 D14 0.78625 0.00019 0.00000 0.00654 0.00652 0.79277 D15 -0.98556 -0.00015 0.00000 -0.00807 -0.00808 -0.99364 D16 1.53216 -0.00005 0.00000 -0.02085 -0.02083 1.51133 D17 -1.21978 0.00019 0.00000 0.00707 0.00705 -1.21274 D18 -2.99159 -0.00015 0.00000 -0.00754 -0.00756 -2.99915 D19 0.59578 -0.00012 0.00000 -0.02178 -0.02178 0.57400 D20 -2.94905 -0.00018 0.00000 -0.00351 -0.00348 -2.95252 D21 -1.17080 0.00015 0.00000 -0.00218 -0.00217 -1.17296 D22 -1.51864 -0.00007 0.00000 -0.02369 -0.02369 -1.54234 D23 1.21972 -0.00014 0.00000 -0.00542 -0.00539 1.21433 D24 2.99797 0.00019 0.00000 -0.00409 -0.00409 2.99388 D25 2.75950 -0.00010 0.00000 -0.02367 -0.02369 2.73582 D26 -0.78532 -0.00017 0.00000 -0.00541 -0.00539 -0.79071 D27 0.99293 0.00016 0.00000 -0.00408 -0.00408 0.98885 D28 -0.62252 0.00000 0.00000 0.01178 0.01180 -0.61072 D29 2.70166 -0.00008 0.00000 0.00530 0.00530 2.70696 D30 2.94713 0.00005 0.00000 -0.00879 -0.00875 2.93838 D31 -0.01188 -0.00002 0.00000 -0.01527 -0.01524 -0.02712 D32 1.16464 -0.00018 0.00000 -0.01122 -0.01121 1.15343 D33 -1.79436 -0.00026 0.00000 -0.01770 -0.01771 -1.81207 D34 1.08726 0.00013 0.00000 0.01099 0.01098 1.09824 D35 -2.86394 -0.00003 0.00000 0.00980 0.00990 -2.85404 D36 -0.91858 -0.00020 0.00000 0.00697 0.00702 -0.91156 D37 -1.03330 0.00024 0.00000 0.01271 0.01261 -1.02069 D38 1.29869 0.00008 0.00000 0.01152 0.01152 1.31021 D39 -3.03914 -0.00009 0.00000 0.00869 0.00865 -3.03049 D40 3.11759 0.00023 0.00000 0.01374 0.01369 3.13128 D41 -0.83361 0.00007 0.00000 0.01255 0.01260 -0.82100 D42 1.11175 -0.00010 0.00000 0.00972 0.00973 1.12148 D43 0.00338 0.00000 0.00000 -0.00715 -0.00715 -0.00377 D44 -2.96038 -0.00009 0.00000 -0.00969 -0.00970 -2.97008 D45 2.96434 0.00008 0.00000 -0.00068 -0.00067 2.96367 D46 0.00058 -0.00001 0.00000 -0.00322 -0.00322 -0.00263 D47 0.61453 0.00003 0.00000 0.01005 0.01001 0.62453 D48 -2.93962 -0.00017 0.00000 -0.01969 -0.01970 -2.95932 D49 -1.15738 0.00017 0.00000 -0.00818 -0.00817 -1.16555 D50 -2.70677 0.00013 0.00000 0.01248 0.01246 -2.69431 D51 0.02228 -0.00008 0.00000 -0.01726 -0.01726 0.00502 D52 1.80451 0.00026 0.00000 -0.00575 -0.00572 1.79879 D53 -1.11850 -0.00002 0.00000 0.01303 0.01307 -1.10543 D54 2.83276 0.00008 0.00000 0.01318 0.01315 2.84591 D55 0.88983 0.00018 0.00000 0.01622 0.01623 0.90606 D56 1.00248 0.00009 0.00000 0.01059 0.01062 1.01311 D57 -1.32944 0.00018 0.00000 0.01074 0.01071 -1.31873 D58 3.01082 0.00028 0.00000 0.01377 0.01378 3.02460 D59 3.13372 -0.00005 0.00000 0.01117 0.01118 -3.13828 D60 0.80179 0.00005 0.00000 0.01132 0.01127 0.81306 D61 -1.14113 0.00015 0.00000 0.01436 0.01434 -1.12679 D62 0.01661 0.00001 0.00000 -0.01151 -0.01152 0.00509 D63 1.81688 -0.00007 0.00000 0.01064 0.01055 1.82743 D64 -1.91247 -0.00021 0.00000 -0.01912 -0.01912 -1.93159 D65 -1.80548 0.00013 0.00000 0.01838 0.01848 -1.78700 D66 -0.00520 0.00005 0.00000 0.04052 0.04054 0.03534 D67 2.54863 -0.00009 0.00000 0.01077 0.01087 2.55950 D68 1.94108 0.00014 0.00000 -0.01159 -0.01160 1.92948 D69 -2.54183 0.00006 0.00000 0.01056 0.01046 -2.53137 D70 0.01200 -0.00008 0.00000 -0.01920 -0.01921 -0.00720 D71 1.94681 0.00029 0.00000 0.01485 0.01482 1.96163 D72 -0.04176 0.00001 0.00000 0.01734 0.01736 -0.02439 D73 -2.70976 0.00005 0.00000 -0.00814 -0.00807 -2.71784 D74 -1.96535 -0.00017 0.00000 0.00291 0.00296 -1.96238 D75 0.02268 0.00012 0.00000 0.01322 0.01319 0.03587 D76 2.70620 0.00000 0.00000 -0.01056 -0.01057 2.69563 D77 1.99719 -0.00012 0.00000 -0.00381 -0.00380 1.99339 D78 -2.07566 0.00000 0.00000 -0.00253 -0.00251 -2.07816 D79 -0.04742 -0.00010 0.00000 -0.00241 -0.00239 -0.04981 D80 -1.98908 0.00006 0.00000 -0.00997 -0.00994 -1.99902 D81 2.08334 -0.00003 0.00000 -0.00896 -0.00894 2.07439 D82 0.05460 0.00004 0.00000 -0.00912 -0.00909 0.04551 Item Value Threshold Converged? Maximum Force 0.001910 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.047911 0.001800 NO RMS Displacement 0.011304 0.001200 NO Predicted change in Energy=-4.248691D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756338 -0.791559 1.413645 2 6 0 -0.735295 0.748971 1.450314 3 6 0 -1.101302 1.370022 0.127413 4 6 0 -2.017245 0.745253 -0.711149 5 6 0 -2.027004 -0.660917 -0.747368 6 6 0 -1.115783 -1.339044 0.055289 7 1 0 0.219459 -1.202761 1.741261 8 1 0 -1.456869 1.112674 2.211471 9 1 0 -0.920926 2.441521 0.056831 10 1 0 -2.591379 1.312294 -1.437327 11 1 0 -2.610241 -1.182287 -1.499544 12 1 0 -0.965399 -2.412341 -0.059141 13 1 0 -1.503510 -1.170250 2.142199 14 1 0 0.258098 1.117452 1.777029 15 6 0 0.644346 0.705835 -0.962900 16 6 0 0.621657 -0.691710 -0.984516 17 6 0 2.341723 -0.038138 0.411458 18 1 0 0.398129 1.440613 -1.704755 19 1 0 0.377033 -1.389541 -1.763493 20 1 0 2.185776 -0.053953 1.497707 21 1 0 3.387755 -0.044425 0.076925 22 8 0 1.670617 -1.184442 -0.174096 23 8 0 1.698146 1.145028 -0.133911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541110 0.000000 3 C 2.538863 1.506564 0.000000 4 C 2.909713 2.513033 1.390135 0.000000 5 C 2.510306 2.913091 2.397264 1.406670 0.000000 6 C 1.508003 2.539818 2.710065 2.396739 1.390841 7 H 1.108421 2.192136 3.311816 3.848625 3.396095 8 H 2.180223 1.110094 2.129778 2.998454 3.496484 9 H 3.510106 2.200223 1.088865 2.160795 3.390466 10 H 3.990190 3.478628 2.161498 1.085587 2.165208 11 H 3.475097 3.993351 3.382037 2.165323 1.085248 12 H 2.199940 3.510740 3.789398 3.391444 2.160590 13 H 1.110164 2.179970 3.267127 3.474863 2.980446 14 H 2.192135 1.108761 2.152439 3.392160 3.841467 15 C 3.138801 2.780085 2.162687 2.673761 3.008417 16 C 2.767673 3.137718 2.907870 3.017183 2.659434 17 C 3.342156 3.341677 3.730686 4.568868 4.562511 18 H 4.004973 3.423080 2.368568 2.702741 3.348774 19 H 3.425831 4.017346 3.657347 3.375995 2.709760 20 H 3.034331 3.029784 3.835400 4.814890 4.812097 21 H 4.417979 4.417603 4.706893 5.518938 5.511727 22 O 2.926669 3.487866 3.781498 4.196722 3.778243 23 O 3.488523 2.930574 2.820606 3.781158 4.185033 6 7 8 9 10 6 C 0.000000 7 H 2.154981 0.000000 8 H 3.282740 2.896966 0.000000 9 H 3.785584 4.173556 2.587574 0.000000 10 H 3.381550 4.932518 3.826315 2.509596 0.000000 11 H 2.162287 4.302376 4.513175 4.290463 2.495429 12 H 1.089805 2.471521 4.221723 4.855451 4.291400 13 H 2.129323 1.769302 2.284451 4.211063 4.489932 14 H 3.299441 2.320810 1.769145 2.470291 4.299950 15 C 2.883799 3.337028 3.828479 2.550007 3.326077 16 C 2.125778 2.802284 4.217867 3.644325 3.813748 17 C 3.711275 2.762015 4.358178 4.113314 5.438490 18 H 3.621627 4.346766 4.345731 2.417624 3.004187 19 H 2.353512 3.513263 5.042283 4.435687 4.027129 20 H 3.825221 2.290302 3.890930 4.237347 5.770811 21 H 4.685975 3.761630 5.418998 4.974441 6.315354 22 O 2.800097 2.403079 4.555090 4.462850 5.098437 23 O 3.758271 3.348865 3.931409 2.928620 4.486301 11 12 13 14 15 11 H 0.000000 12 H 2.508645 0.000000 13 H 3.806218 2.584231 0.000000 14 H 4.924643 4.162680 2.910360 0.000000 15 C 3.800702 3.623684 4.215996 2.797468 0.000000 16 C 3.309243 2.517069 3.810732 3.321351 1.397896 17 C 5.429822 4.098215 4.366115 2.746209 2.307259 18 H 3.996500 4.405963 5.023135 3.499551 1.072786 19 H 3.006066 2.398554 4.340388 4.339869 2.258983 20 H 5.767013 4.232691 3.907982 2.272917 3.001311 21 H 6.305232 4.957368 5.427459 3.746340 3.028270 22 O 4.481358 2.910247 3.929442 3.331789 2.290980 23 O 5.083655 4.444652 4.559801 2.392946 1.410889 16 17 18 19 20 16 C 0.000000 17 C 2.309660 0.000000 18 H 2.261750 3.231504 0.000000 19 H 1.074065 3.227493 2.830842 0.000000 20 H 3.002438 1.097500 3.960451 3.961158 0.000000 21 H 3.032645 1.098241 3.783859 3.776364 1.861038 22 O 1.414172 1.451644 3.294398 2.059516 2.082863 23 O 2.292589 1.453100 2.060331 3.290124 2.082670 21 22 23 21 H 0.000000 22 O 2.076346 0.000000 23 O 2.077024 2.329979 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703363 -0.756086 1.441587 2 6 0 -0.707448 0.784955 1.427503 3 6 0 -1.107846 1.356059 0.092118 4 6 0 -2.028331 0.689281 -0.708251 5 6 0 -2.015207 -0.717292 -0.698319 6 6 0 -1.078286 -1.353793 0.108826 7 1 0 0.284989 -1.140464 1.764096 8 1 0 -1.421018 1.161871 2.189775 9 1 0 -0.946750 2.427418 -0.016806 10 1 0 -2.625015 1.222732 -1.441667 11 1 0 -2.603245 -1.272524 -1.421985 12 1 0 -0.912067 -2.427714 0.026722 13 1 0 -1.430691 -1.122551 2.196014 14 1 0 0.285427 1.179988 1.723308 15 6 0 0.628517 0.684529 -1.008474 16 6 0 0.628836 -0.713153 -0.983989 17 6 0 2.362874 0.013762 0.357367 18 1 0 0.356556 1.390376 -1.769189 19 1 0 0.381774 -1.440147 -1.735024 20 1 0 2.227034 0.031261 1.446287 21 1 0 3.402595 0.013323 0.003651 22 8 0 1.700493 -1.161906 -0.177728 23 8 0 1.689749 1.167763 -0.214195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9002925 1.0984381 1.0238846 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 383.4163753977 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= 0.999804 0.019206 0.000385 -0.004785 Ang= 2.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.540989511882E-02 A.U. after 16 cycles NFock= 15 Conv=0.22D-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 0.000120724 0.000021148 0.000101311 2 6 0.000171408 0.000031873 0.000015844 3 6 -0.000630888 -0.000525329 -0.000599145 4 6 0.000453875 0.000394266 0.000218314 5 6 -0.000438609 0.000233234 -0.000438467 6 6 -0.000274810 -0.000313052 0.000574557 7 1 0.000038506 0.000046060 -0.000063504 8 1 -0.000023963 0.000006172 -0.000037015 9 1 -0.000236972 0.000166541 0.000190530 10 1 -0.000021483 -0.000004179 0.000088292 11 1 -0.000039024 -0.000019675 0.000045825 12 1 -0.000050146 -0.000094293 0.000082576 13 1 0.000019306 -0.000004766 0.000010996 14 1 0.000009666 -0.000017453 0.000058657 15 6 0.000009556 0.002434455 -0.000083563 16 6 0.000530799 -0.002264076 -0.000289030 17 6 0.000021153 0.000094089 0.000165642 18 1 -0.000088753 0.000175226 0.000006882 19 1 -0.000039265 -0.000080893 -0.000109018 20 1 -0.000027803 -0.000020800 -0.000011069 21 1 0.000013313 -0.000013796 0.000025640 22 8 0.000093580 -0.000190026 0.000060647 23 8 0.000389831 -0.000054725 -0.000014902 ------------------------------------------------------------------- Cartesian Forces: Max 0.002434455 RMS 0.000455748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001993738 RMS 0.000210666 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 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04700 0.00003 0.00308 0.00482 0.00560 Eigenvalues --- 0.01063 0.01274 0.01603 0.01749 0.02070 Eigenvalues --- 0.02315 0.02393 0.02792 0.02994 0.03132 Eigenvalues --- 0.03289 0.03579 0.03899 0.04115 0.04206 Eigenvalues --- 0.04551 0.05532 0.05687 0.06078 0.06477 Eigenvalues --- 0.06648 0.06824 0.07014 0.07067 0.07704 Eigenvalues --- 0.08445 0.08627 0.09010 0.09092 0.10005 Eigenvalues --- 0.10072 0.10399 0.12290 0.14716 0.19351 Eigenvalues --- 0.23578 0.24121 0.24280 0.25130 0.25236 Eigenvalues --- 0.25273 0.25874 0.26192 0.26322 0.26556 Eigenvalues --- 0.26886 0.27461 0.28834 0.31556 0.31926 Eigenvalues --- 0.32015 0.33107 0.33479 0.34755 0.36228 Eigenvalues --- 0.43164 0.46499 0.61769 Eigenvectors required to have negative eigenvalues: R10 R16 D67 D65 D73 1 -0.57402 -0.47623 -0.20662 -0.16779 0.14790 D29 D69 R17 D28 D10 1 -0.13967 0.13372 0.12563 -0.12555 -0.11657 RFO step: Lambda0=3.966277870D-07 Lambda=-6.28612699D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02950770 RMS(Int)= 0.00065665 Iteration 2 RMS(Cart)= 0.00076156 RMS(Int)= 0.00028332 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00028332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91228 -0.00001 0.00000 -0.00080 -0.00084 2.91143 R2 2.84971 0.00004 0.00000 0.00409 0.00414 2.85386 R3 2.09461 0.00000 0.00000 -0.00204 -0.00204 2.09257 R4 2.09791 0.00000 0.00000 0.00094 0.00094 2.09885 R5 2.84699 0.00013 0.00000 -0.00299 -0.00307 2.84392 R6 2.09777 -0.00001 0.00000 -0.00086 -0.00086 2.09691 R7 2.09526 0.00002 0.00000 0.00217 0.00217 2.09743 R8 2.62697 -0.00039 0.00000 -0.00943 -0.00942 2.61756 R9 2.05766 0.00011 0.00000 0.00051 0.00051 2.05817 R10 4.08689 0.00026 0.00000 0.10477 0.10467 4.19156 R11 2.65822 0.00030 0.00000 -0.00159 -0.00138 2.65684 R12 2.05146 -0.00005 0.00000 0.00136 0.00136 2.05282 R13 2.62831 0.00067 0.00000 0.00941 0.00959 2.63790 R14 2.05082 0.00000 0.00000 -0.00176 -0.00176 2.04906 R15 2.05943 0.00008 0.00000 0.00229 0.00229 2.06172 R16 4.01714 0.00047 0.00000 -0.07935 -0.07935 3.93779 R17 2.64164 0.00199 0.00000 0.01993 0.01993 2.66157 R18 2.02727 0.00014 0.00000 -0.00415 -0.00415 2.02313 R19 2.66619 0.00022 0.00000 -0.00883 -0.00878 2.65741 R20 2.02969 0.00014 0.00000 0.00387 0.00387 2.03356 R21 2.67240 0.00010 0.00000 0.00517 0.00523 2.67762 R22 2.07397 -0.00001 0.00000 0.00019 0.00019 2.07416 R23 2.07538 0.00000 0.00000 -0.00015 -0.00015 2.07523 R24 2.74321 0.00033 0.00000 -0.00235 -0.00248 2.74073 R25 2.74596 0.00029 0.00000 0.00317 0.00305 2.74901 A1 1.96883 0.00002 0.00000 0.00058 -0.00020 1.96862 A2 1.93028 0.00007 0.00000 0.00025 0.00042 1.93069 A3 1.91193 -0.00010 0.00000 -0.00130 -0.00104 1.91090 A4 1.91919 -0.00001 0.00000 0.00449 0.00477 1.92397 A5 1.88270 0.00000 0.00000 -0.00754 -0.00735 1.87535 A6 1.84625 0.00002 0.00000 0.00347 0.00336 1.84961 A7 1.96911 0.00015 0.00000 -0.00195 -0.00284 1.96627 A8 1.91235 -0.00012 0.00000 0.00266 0.00296 1.91531 A9 1.92992 0.00002 0.00000 -0.00006 0.00014 1.93006 A10 1.88505 -0.00007 0.00000 0.00747 0.00776 1.89281 A11 1.91708 -0.00002 0.00000 -0.00419 -0.00393 1.91315 A12 1.84570 0.00002 0.00000 -0.00382 -0.00395 1.84175 A13 2.09959 0.00000 0.00000 0.01895 0.01815 2.11773 A14 2.00681 -0.00008 0.00000 -0.00333 -0.00314 2.00367 A15 1.69108 -0.00006 0.00000 -0.03971 -0.03967 1.65141 A16 2.10867 0.00003 0.00000 -0.00300 -0.00300 2.10567 A17 1.66061 0.00021 0.00000 -0.00983 -0.00939 1.65122 A18 1.70704 -0.00004 0.00000 0.01716 0.01708 1.72412 A19 2.05938 0.00013 0.00000 0.00692 0.00673 2.06610 A20 2.11440 -0.00008 0.00000 -0.00248 -0.00246 2.11194 A21 2.09585 -0.00002 0.00000 -0.00190 -0.00184 2.09401 A22 2.05781 -0.00009 0.00000 -0.00715 -0.00713 2.05068 A23 2.09650 0.00008 0.00000 0.00554 0.00555 2.10204 A24 2.11513 0.00003 0.00000 0.00149 0.00149 2.11662 A25 2.09322 -0.00012 0.00000 -0.01081 -0.01158 2.08164 A26 2.00341 0.00000 0.00000 -0.00483 -0.00492 1.99848 A27 1.70644 0.00001 0.00000 0.03140 0.03145 1.73789 A28 2.10597 0.00011 0.00000 -0.00189 -0.00206 2.10392 A29 1.67571 0.00007 0.00000 0.01323 0.01345 1.68916 A30 1.70698 -0.00008 0.00000 -0.00309 -0.00305 1.70392 A31 1.87730 -0.00017 0.00000 -0.02064 -0.02092 1.85638 A32 1.52380 -0.00002 0.00000 -0.04132 -0.04073 1.48307 A33 1.78345 0.00034 0.00000 0.01364 0.01375 1.79721 A34 2.30546 0.00014 0.00000 0.01750 0.01617 2.32163 A35 1.90966 -0.00030 0.00000 -0.00017 -0.00023 1.90943 A36 1.94392 0.00014 0.00000 0.01235 0.01194 1.95586 A37 1.88614 -0.00026 0.00000 0.01269 0.01244 1.89858 A38 1.54155 0.00013 0.00000 0.04443 0.04502 1.58658 A39 1.79244 0.00017 0.00000 -0.00252 -0.00226 1.79018 A40 2.29757 0.00005 0.00000 -0.02212 -0.02311 2.27445 A41 1.90439 -0.00010 0.00000 -0.00649 -0.00674 1.89765 A42 1.93712 0.00007 0.00000 -0.00478 -0.00558 1.93154 A43 2.02277 0.00000 0.00000 0.00044 0.00044 2.02320 A44 1.89882 -0.00011 0.00000 0.00093 0.00097 1.89979 A45 1.89681 -0.00009 0.00000 -0.00069 -0.00062 1.89618 A46 1.88908 -0.00009 0.00000 0.00053 0.00057 1.88965 A47 1.88829 -0.00004 0.00000 -0.00204 -0.00203 1.88626 A48 1.86170 0.00036 0.00000 0.00088 0.00070 1.86241 A49 1.87438 -0.00002 0.00000 0.00171 0.00174 1.87612 A50 1.87325 0.00006 0.00000 0.00278 0.00281 1.87606 D1 0.01709 0.00000 0.00000 0.08083 0.08076 0.09784 D2 2.11785 -0.00007 0.00000 0.09087 0.09081 2.20866 D3 -2.13763 -0.00010 0.00000 0.08777 0.08784 -2.04979 D4 2.17462 0.00006 0.00000 0.08732 0.08718 2.26180 D5 -2.00780 -0.00001 0.00000 0.09736 0.09723 -1.91057 D6 0.01990 -0.00005 0.00000 0.09425 0.09426 0.11416 D7 -2.08023 0.00006 0.00000 0.09091 0.09090 -1.98933 D8 0.02054 -0.00001 0.00000 0.10095 0.10094 0.12148 D9 2.04824 -0.00004 0.00000 0.09784 0.09798 2.14622 D10 -0.60270 0.00015 0.00000 -0.06022 -0.06021 -0.66291 D11 2.95642 0.00013 0.00000 -0.01690 -0.01705 2.93938 D12 1.17001 0.00021 0.00000 -0.02803 -0.02818 1.14183 D13 -2.76635 0.00005 0.00000 -0.06434 -0.06422 -2.83057 D14 0.79277 0.00003 0.00000 -0.02102 -0.02105 0.77172 D15 -0.99364 0.00011 0.00000 -0.03215 -0.03219 -1.02583 D16 1.51133 0.00004 0.00000 -0.06666 -0.06664 1.44469 D17 -1.21274 0.00001 0.00000 -0.02334 -0.02347 -1.23621 D18 -2.99915 0.00010 0.00000 -0.03447 -0.03461 -3.03376 D19 0.57400 -0.00003 0.00000 -0.07323 -0.07331 0.50069 D20 -2.95252 -0.00016 0.00000 -0.04014 -0.04005 -2.99257 D21 -1.17296 -0.00025 0.00000 -0.04151 -0.04120 -1.21416 D22 -1.54234 0.00007 0.00000 -0.08048 -0.08059 -1.62293 D23 1.21433 -0.00005 0.00000 -0.04739 -0.04733 1.16700 D24 2.99388 -0.00015 0.00000 -0.04876 -0.04848 2.94541 D25 2.73582 0.00009 0.00000 -0.07784 -0.07807 2.65774 D26 -0.79071 -0.00004 0.00000 -0.04476 -0.04481 -0.83552 D27 0.98885 -0.00013 0.00000 -0.04612 -0.04596 0.94289 D28 -0.61072 0.00013 0.00000 0.03640 0.03673 -0.57400 D29 2.70696 -0.00006 0.00000 0.02022 0.02046 2.72742 D30 2.93838 0.00028 0.00000 0.00105 0.00119 2.93957 D31 -0.02712 0.00010 0.00000 -0.01513 -0.01507 -0.04220 D32 1.15343 0.00019 0.00000 -0.01243 -0.01247 1.14096 D33 -1.81207 0.00001 0.00000 -0.02861 -0.02873 -1.84081 D34 1.09824 0.00000 0.00000 0.03193 0.03160 1.12984 D35 -2.85404 0.00010 0.00000 0.02967 0.03018 -2.82386 D36 -0.91156 0.00025 0.00000 0.03396 0.03393 -0.87763 D37 -1.02069 -0.00003 0.00000 0.02159 0.02117 -0.99952 D38 1.31021 0.00007 0.00000 0.01933 0.01975 1.32996 D39 -3.03049 0.00021 0.00000 0.02362 0.02350 -3.00699 D40 3.13128 -0.00010 0.00000 0.02351 0.02309 -3.12881 D41 -0.82100 0.00000 0.00000 0.02126 0.02167 -0.79933 D42 1.12148 0.00015 0.00000 0.02554 0.02543 1.14691 D43 -0.00377 -0.00002 0.00000 -0.01372 -0.01368 -0.01745 D44 -2.97008 -0.00014 0.00000 -0.01313 -0.01320 -2.98328 D45 2.96367 0.00015 0.00000 0.00220 0.00234 2.96602 D46 -0.00263 0.00004 0.00000 0.00279 0.00282 0.00018 D47 0.62453 -0.00011 0.00000 0.02253 0.02230 0.64684 D48 -2.95932 -0.00012 0.00000 -0.02424 -0.02440 -2.98372 D49 -1.16555 -0.00014 0.00000 -0.02001 -0.02003 -1.18558 D50 -2.69431 0.00001 0.00000 0.02235 0.02224 -2.67207 D51 0.00502 0.00000 0.00000 -0.02442 -0.02446 -0.01944 D52 1.79879 -0.00001 0.00000 -0.02020 -0.02009 1.77869 D53 -1.10543 0.00004 0.00000 0.02491 0.02525 -1.08018 D54 2.84591 0.00001 0.00000 0.02672 0.02640 2.87232 D55 0.90606 -0.00010 0.00000 0.02154 0.02161 0.92767 D56 1.01311 -0.00006 0.00000 0.02323 0.02362 1.03673 D57 -1.31873 -0.00009 0.00000 0.02504 0.02477 -1.29396 D58 3.02460 -0.00020 0.00000 0.01985 0.01998 3.04458 D59 -3.13828 0.00006 0.00000 0.02364 0.02393 -3.11435 D60 0.81306 0.00003 0.00000 0.02546 0.02508 0.83815 D61 -1.12679 -0.00008 0.00000 0.02027 0.02029 -1.10650 D62 0.00509 -0.00008 0.00000 -0.02398 -0.02390 -0.01881 D63 1.82743 -0.00013 0.00000 0.04078 0.04018 1.86761 D64 -1.93159 -0.00010 0.00000 -0.02422 -0.02414 -1.95573 D65 -1.78700 0.00005 0.00000 0.04717 0.04774 -1.73926 D66 0.03534 -0.00001 0.00000 0.11193 0.11182 0.14716 D67 2.55950 0.00003 0.00000 0.04693 0.04750 2.60700 D68 1.92948 0.00009 0.00000 -0.01842 -0.01837 1.91111 D69 -2.53137 0.00004 0.00000 0.04634 0.04571 -2.48565 D70 -0.00720 0.00007 0.00000 -0.01866 -0.01861 -0.02581 D71 1.96163 -0.00020 0.00000 -0.01465 -0.01495 1.94668 D72 -0.02439 -0.00005 0.00000 0.00219 0.00221 -0.02219 D73 -2.71784 -0.00005 0.00000 -0.05176 -0.05152 -2.76936 D74 -1.96238 0.00019 0.00000 0.01698 0.01719 -1.94520 D75 0.03587 -0.00007 0.00000 0.02751 0.02746 0.06333 D76 2.69563 -0.00003 0.00000 -0.02968 -0.03001 2.66562 D77 1.99339 0.00006 0.00000 -0.02557 -0.02562 1.96777 D78 -2.07816 -0.00007 0.00000 -0.02405 -0.02405 -2.10221 D79 -0.04981 0.00002 0.00000 -0.02570 -0.02576 -0.07557 D80 -1.99902 0.00000 0.00000 0.01343 0.01344 -1.98558 D81 2.07439 0.00008 0.00000 0.01469 0.01466 2.08905 D82 0.04551 0.00002 0.00000 0.01464 0.01464 0.06015 Item Value Threshold Converged? Maximum Force 0.001994 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.133528 0.001800 NO RMS Displacement 0.029522 0.001200 NO Predicted change in Energy=-3.788334D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759811 -0.777303 1.414536 2 6 0 -0.721566 0.762604 1.444020 3 6 0 -1.143541 1.378158 0.137164 4 6 0 -2.033912 0.735871 -0.707437 5 6 0 -2.016244 -0.669201 -0.753486 6 6 0 -1.080629 -1.328485 0.045607 7 1 0 0.195990 -1.198262 1.782555 8 1 0 -1.393686 1.138955 2.242714 9 1 0 -0.991586 2.454480 0.068949 10 1 0 -2.625869 1.295111 -1.426392 11 1 0 -2.590545 -1.201504 -1.503537 12 1 0 -0.921692 -2.402851 -0.058275 13 1 0 -1.543205 -1.141887 2.112350 14 1 0 0.292707 1.122642 1.715182 15 6 0 0.661420 0.710648 -0.965748 16 6 0 0.614690 -0.696836 -0.988359 17 6 0 2.338365 -0.063662 0.416873 18 1 0 0.388834 1.462045 -1.677976 19 1 0 0.395062 -1.373297 -1.795936 20 1 0 2.163594 -0.084321 1.500271 21 1 0 3.389744 -0.074438 0.099938 22 8 0 1.669687 -1.199968 -0.187390 23 8 0 1.713639 1.129794 -0.132280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540664 0.000000 3 C 2.534746 1.504939 0.000000 4 C 2.900999 2.520265 1.385151 0.000000 5 C 2.508112 2.924943 2.397195 1.405937 0.000000 6 C 1.510196 2.541090 2.708921 2.395285 1.395916 7 H 1.107340 2.191235 3.337603 3.861786 3.406669 8 H 2.181678 1.109639 2.133806 3.045613 3.554465 9 H 3.508382 2.196856 1.089135 2.154724 3.388761 10 H 3.980947 3.485570 2.156131 1.086305 2.164016 11 H 3.470833 4.004859 3.382362 2.167265 1.084318 12 H 2.199496 3.509565 3.792550 3.392641 2.164926 13 H 1.110663 2.179184 3.226719 3.423152 2.942825 14 H 2.192709 1.109912 2.149008 3.381099 3.825738 15 C 3.146371 2.778908 2.218078 2.707798 3.019755 16 C 2.769410 3.135604 2.943430 3.024344 2.641541 17 C 3.332163 3.331805 3.778988 4.584771 4.549619 18 H 3.987191 3.386601 2.376962 2.709054 3.343843 19 H 3.463534 4.038099 3.697929 3.396076 2.719715 20 H 3.005640 3.007423 3.864459 4.813080 4.784615 21 H 4.409195 4.405685 4.760472 5.542968 5.505159 22 O 2.940625 3.497325 3.829664 4.211243 3.766731 23 O 3.485342 2.923999 2.880584 3.811839 4.187398 6 7 8 9 10 6 C 0.000000 7 H 2.159561 0.000000 8 H 3.318666 2.863808 0.000000 9 H 3.784085 4.205866 2.572459 0.000000 10 H 3.381982 4.947438 3.873628 2.500212 0.000000 11 H 2.166984 4.308503 4.576529 4.289009 2.498056 12 H 1.091015 2.467571 4.249908 4.859499 4.295449 13 H 2.126082 1.771086 2.289452 4.172964 4.431006 14 H 3.268264 2.323894 1.767053 2.476547 4.291540 15 C 2.866293 3.378422 3.834206 2.616100 3.370469 16 C 2.083788 2.846876 4.224161 3.691723 3.828962 17 C 3.664305 2.782476 4.325296 4.189352 5.466947 18 H 3.594039 4.369176 4.318979 2.437671 3.029785 19 H 2.360287 3.588296 5.081508 4.477998 4.047591 20 H 3.766825 2.278599 3.834301 4.295271 5.779891 21 H 4.643255 3.780773 5.380057 5.058898 6.355545 22 O 2.763158 2.460177 4.556339 4.528033 5.119800 23 O 3.725951 3.374862 3.911029 3.018863 4.531378 11 12 13 14 15 11 H 0.000000 12 H 2.513382 0.000000 13 H 3.764985 2.586101 0.000000 14 H 4.906622 4.129044 2.942177 0.000000 15 C 3.810619 3.608826 4.215086 2.737348 0.000000 16 C 3.285366 2.477098 3.803811 3.274645 1.408441 17 C 5.410805 4.040488 4.370789 2.697710 2.307237 18 H 4.000203 4.390709 4.987967 3.411445 1.070592 19 H 3.004807 2.411077 4.368653 4.309075 2.258979 20 H 5.733480 4.162167 3.903005 2.236775 2.994955 21 H 6.293272 4.902553 5.433529 3.692377 3.032458 22 O 4.458904 2.859868 3.951564 3.303085 2.296280 23 O 5.083434 4.407950 4.561352 2.330711 1.406243 16 17 18 19 20 16 C 0.000000 17 C 2.312280 0.000000 18 H 2.277575 3.242968 0.000000 19 H 1.076112 3.223056 2.837801 0.000000 20 H 2.994587 1.097599 3.955031 3.956531 0.000000 21 H 3.045110 1.098163 3.811459 3.774850 1.861309 22 O 1.416938 1.450329 3.308889 2.059643 2.082501 23 O 2.297202 1.454712 2.062687 3.282051 2.083688 21 22 23 21 H 0.000000 22 O 2.075566 0.000000 23 O 2.076879 2.330828 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696753 -0.671625 1.481930 2 6 0 -0.706936 0.865493 1.377954 3 6 0 -1.171903 1.352474 0.032036 4 6 0 -2.056590 0.612893 -0.735422 5 6 0 -1.995117 -0.789711 -0.660717 6 6 0 -1.024677 -1.348794 0.172503 7 1 0 0.278464 -1.030145 1.864835 8 1 0 -1.376075 1.289260 2.155111 9 1 0 -1.055494 2.422917 -0.131720 10 1 0 -2.678969 1.089642 -1.487363 11 1 0 -2.565727 -1.402065 -1.350044 12 1 0 -0.833589 -2.422849 0.158196 13 1 0 -1.455374 -0.997760 2.224696 14 1 0 0.300135 1.278038 1.595940 15 6 0 0.633050 0.646499 -1.046671 16 6 0 0.630671 -0.758414 -0.947071 17 6 0 2.358567 0.045763 0.362248 18 1 0 0.323845 1.324787 -1.815102 19 1 0 0.418036 -1.508631 -1.688675 20 1 0 2.204227 0.113840 1.446806 21 1 0 3.403834 0.039201 0.025593 22 8 0 1.715485 -1.158249 -0.127910 23 8 0 1.686367 1.167785 -0.274465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8993628 1.0955759 1.0210306 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 383.2152672063 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= 0.999618 0.026769 -0.000481 -0.006868 Ang= 3.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.518460426247E-02 A.U. after 16 cycles NFock= 15 Conv=0.79D-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 0.000008348 0.000127265 -0.000242569 2 6 -0.000194557 -0.000197376 -0.000036773 3 6 0.001811270 0.001682378 0.001051763 4 6 -0.001537201 -0.000319335 -0.000646655 5 6 0.001809678 -0.001147486 0.000830399 6 6 -0.001021511 0.000255003 -0.001253027 7 1 0.000097771 0.000011187 -0.000256949 8 1 -0.000301587 -0.000125868 -0.000231786 9 1 0.000153474 -0.000099690 -0.000045934 10 1 0.000070679 -0.000039995 -0.000177527 11 1 0.000059105 0.000017581 0.000009895 12 1 -0.000032968 0.000158048 -0.000184657 13 1 0.000273850 -0.000044588 0.000241594 14 1 -0.000176917 0.000120077 0.000379450 15 6 -0.000857486 -0.007081175 0.000364433 16 6 0.000568055 0.006521340 0.000278507 17 6 0.000009711 -0.000251257 -0.000371375 18 1 0.000314575 -0.000212442 0.000002920 19 1 -0.000486043 0.000068356 0.000563444 20 1 0.000013204 0.000045227 0.000025589 21 1 0.000002631 0.000001955 -0.000002338 22 8 -0.000183225 0.000394964 -0.000037170 23 8 -0.000400857 0.000115829 -0.000261233 ------------------------------------------------------------------- Cartesian Forces: Max 0.007081175 RMS 0.001286449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005233935 RMS 0.000539388 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 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04697 0.00055 0.00317 0.00481 0.00572 Eigenvalues --- 0.01063 0.01274 0.01609 0.01752 0.02072 Eigenvalues --- 0.02312 0.02396 0.02784 0.02994 0.03131 Eigenvalues --- 0.03290 0.03575 0.03901 0.04084 0.04222 Eigenvalues --- 0.04552 0.05518 0.05687 0.06084 0.06476 Eigenvalues --- 0.06647 0.06825 0.07017 0.07063 0.07694 Eigenvalues --- 0.08440 0.08623 0.09009 0.09091 0.10025 Eigenvalues --- 0.10069 0.10399 0.12269 0.14680 0.19373 Eigenvalues --- 0.23585 0.24117 0.24268 0.25130 0.25236 Eigenvalues --- 0.25273 0.25879 0.26192 0.26322 0.26556 Eigenvalues --- 0.26886 0.27460 0.28847 0.31564 0.31955 Eigenvalues --- 0.32026 0.33115 0.33472 0.34754 0.36239 Eigenvalues --- 0.43153 0.46533 0.61762 Eigenvectors required to have negative eigenvalues: R10 R16 D67 D65 D73 1 -0.57806 -0.47286 -0.21066 -0.17296 0.14752 D29 D69 D28 R17 D10 1 -0.14184 0.12997 -0.12828 0.12491 -0.11309 RFO step: Lambda0=5.307040208D-06 Lambda=-4.08203736D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02694040 RMS(Int)= 0.00057524 Iteration 2 RMS(Cart)= 0.00065990 RMS(Int)= 0.00026683 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00026683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91143 0.00000 0.00000 0.00060 0.00055 2.91199 R2 2.85386 0.00006 0.00000 -0.00413 -0.00411 2.84975 R3 2.09257 -0.00001 0.00000 0.00189 0.00189 2.09446 R4 2.09885 -0.00003 0.00000 -0.00078 -0.00078 2.09807 R5 2.84392 -0.00017 0.00000 0.00365 0.00360 2.84752 R6 2.09691 -0.00003 0.00000 0.00075 0.00075 2.09767 R7 2.09743 -0.00003 0.00000 -0.00200 -0.00200 2.09543 R8 2.61756 0.00121 0.00000 0.00827 0.00832 2.62588 R9 2.05817 -0.00007 0.00000 0.00037 0.00037 2.05854 R10 4.19156 -0.00004 0.00000 -0.10567 -0.10575 4.08581 R11 2.65684 -0.00008 0.00000 0.00051 0.00074 2.65758 R12 2.05282 0.00006 0.00000 -0.00135 -0.00135 2.05146 R13 2.63790 -0.00193 0.00000 -0.00837 -0.00821 2.62969 R14 2.04906 -0.00005 0.00000 0.00160 0.00160 2.05066 R15 2.06172 -0.00014 0.00000 -0.00214 -0.00214 2.05958 R16 3.93779 -0.00053 0.00000 0.09007 0.09003 4.02782 R17 2.66157 -0.00523 0.00000 -0.01275 -0.01277 2.64879 R18 2.02313 -0.00023 0.00000 0.00420 0.00420 2.02732 R19 2.65741 -0.00020 0.00000 0.00866 0.00871 2.66612 R20 2.03356 -0.00037 0.00000 -0.00395 -0.00395 2.02961 R21 2.67762 -0.00008 0.00000 -0.00651 -0.00645 2.67117 R22 2.07416 0.00002 0.00000 -0.00012 -0.00012 2.07405 R23 2.07523 0.00000 0.00000 0.00008 0.00008 2.07531 R24 2.74073 -0.00093 0.00000 0.00313 0.00300 2.74372 R25 2.74901 -0.00072 0.00000 -0.00305 -0.00318 2.74583 A1 1.96862 0.00001 0.00000 0.00095 0.00030 1.96892 A2 1.93069 -0.00014 0.00000 -0.00054 -0.00039 1.93031 A3 1.91090 0.00015 0.00000 0.00062 0.00083 1.91173 A4 1.92397 0.00001 0.00000 -0.00465 -0.00443 1.91954 A5 1.87535 0.00001 0.00000 0.00638 0.00655 1.88191 A6 1.84961 -0.00003 0.00000 -0.00274 -0.00283 1.84678 A7 1.96627 -0.00027 0.00000 0.00326 0.00254 1.96880 A8 1.91531 0.00023 0.00000 -0.00283 -0.00258 1.91272 A9 1.93006 -0.00007 0.00000 -0.00018 -0.00002 1.93003 A10 1.89281 0.00008 0.00000 -0.00731 -0.00708 1.88572 A11 1.91315 0.00009 0.00000 0.00354 0.00376 1.91691 A12 1.84175 -0.00005 0.00000 0.00336 0.00326 1.84501 A13 2.11773 -0.00005 0.00000 -0.01504 -0.01585 2.10188 A14 2.00367 0.00014 0.00000 0.00067 0.00073 2.00439 A15 1.65141 -0.00004 0.00000 0.03706 0.03715 1.68856 A16 2.10567 -0.00004 0.00000 0.00151 0.00148 2.10715 A17 1.65122 -0.00054 0.00000 0.01158 0.01193 1.66315 A18 1.72412 0.00047 0.00000 -0.01291 -0.01297 1.71115 A19 2.06610 -0.00046 0.00000 -0.00592 -0.00602 2.06008 A20 2.11194 0.00030 0.00000 0.00205 0.00206 2.11400 A21 2.09401 0.00011 0.00000 0.00201 0.00204 2.09604 A22 2.05068 0.00032 0.00000 0.00638 0.00642 2.05711 A23 2.10204 -0.00018 0.00000 -0.00451 -0.00452 2.09753 A24 2.11662 -0.00017 0.00000 -0.00158 -0.00160 2.11501 A25 2.08164 0.00038 0.00000 0.01334 0.01252 2.09416 A26 1.99848 0.00004 0.00000 0.00468 0.00454 2.00303 A27 1.73789 -0.00029 0.00000 -0.03228 -0.03217 1.70572 A28 2.10392 -0.00034 0.00000 0.00230 0.00213 2.10604 A29 1.68916 -0.00014 0.00000 -0.01544 -0.01520 1.67396 A30 1.70392 0.00026 0.00000 0.00409 0.00410 1.70803 A31 1.85638 0.00053 0.00000 0.01956 0.01929 1.87567 A32 1.48307 -0.00012 0.00000 0.03917 0.03971 1.52279 A33 1.79721 -0.00056 0.00000 -0.00848 -0.00835 1.78885 A34 2.32163 -0.00020 0.00000 -0.01472 -0.01599 2.30564 A35 1.90943 0.00057 0.00000 -0.00185 -0.00193 1.90750 A36 1.95586 -0.00041 0.00000 -0.01019 -0.01073 1.94513 A37 1.89858 0.00067 0.00000 -0.01331 -0.01352 1.88506 A38 1.58658 -0.00063 0.00000 -0.04441 -0.04382 1.54276 A39 1.79018 -0.00037 0.00000 0.00116 0.00139 1.79157 A40 2.27445 -0.00002 0.00000 0.02304 0.02194 2.29639 A41 1.89765 0.00035 0.00000 0.00671 0.00650 1.90415 A42 1.93154 -0.00020 0.00000 0.00828 0.00746 1.93900 A43 2.02320 -0.00002 0.00000 -0.00022 -0.00022 2.02298 A44 1.89979 0.00030 0.00000 -0.00143 -0.00140 1.89839 A45 1.89618 0.00021 0.00000 0.00118 0.00124 1.89742 A46 1.88965 0.00020 0.00000 -0.00084 -0.00080 1.88885 A47 1.88626 0.00022 0.00000 0.00164 0.00165 1.88791 A48 1.86241 -0.00102 0.00000 -0.00033 -0.00049 1.86192 A49 1.87612 0.00011 0.00000 -0.00139 -0.00131 1.87481 A50 1.87606 -0.00002 0.00000 -0.00164 -0.00158 1.87449 D1 0.09784 -0.00020 0.00000 -0.07613 -0.07615 0.02169 D2 2.20866 -0.00011 0.00000 -0.08525 -0.08528 2.12337 D3 -2.04979 -0.00007 0.00000 -0.08295 -0.08287 -2.13266 D4 2.26180 -0.00029 0.00000 -0.08194 -0.08203 2.17977 D5 -1.91057 -0.00020 0.00000 -0.09105 -0.09116 -2.00174 D6 0.11416 -0.00016 0.00000 -0.08875 -0.08875 0.02541 D7 -1.98933 -0.00031 0.00000 -0.08522 -0.08521 -2.07454 D8 0.12148 -0.00023 0.00000 -0.09433 -0.09434 0.02714 D9 2.14622 -0.00019 0.00000 -0.09204 -0.09193 2.05429 D10 -0.66291 -0.00012 0.00000 0.05918 0.05921 -0.60370 D11 2.93938 -0.00019 0.00000 0.01463 0.01449 2.95387 D12 1.14183 -0.00035 0.00000 0.02505 0.02491 1.16673 D13 -2.83057 0.00005 0.00000 0.06271 0.06285 -2.76772 D14 0.77172 -0.00002 0.00000 0.01816 0.01813 0.78985 D15 -1.02583 -0.00017 0.00000 0.02858 0.02855 -0.99728 D16 1.44469 0.00007 0.00000 0.06485 0.06490 1.50959 D17 -1.23621 0.00001 0.00000 0.02030 0.02018 -1.21602 D18 -3.03376 -0.00015 0.00000 0.03072 0.03060 -3.00316 D19 0.50069 0.00010 0.00000 0.06732 0.06724 0.56793 D20 -2.99257 0.00024 0.00000 0.02910 0.02919 -2.96338 D21 -1.21416 0.00077 0.00000 0.03294 0.03316 -1.18100 D22 -1.62293 -0.00008 0.00000 0.07387 0.07378 -1.54915 D23 1.16700 0.00006 0.00000 0.03565 0.03573 1.20273 D24 2.94541 0.00059 0.00000 0.03949 0.03970 2.98510 D25 2.65774 -0.00012 0.00000 0.07199 0.07180 2.72954 D26 -0.83552 0.00002 0.00000 0.03377 0.03375 -0.80177 D27 0.94289 0.00056 0.00000 0.03761 0.03772 0.98061 D28 -0.57400 -0.00022 0.00000 -0.03349 -0.03320 -0.60720 D29 2.72742 0.00018 0.00000 -0.02038 -0.02020 2.70722 D30 2.93957 -0.00041 0.00000 0.00738 0.00753 2.94710 D31 -0.04220 0.00000 0.00000 0.02048 0.02053 -0.02167 D32 1.14096 -0.00062 0.00000 0.01506 0.01507 1.15603 D33 -1.84081 -0.00021 0.00000 0.02816 0.02806 -1.81274 D34 1.12984 -0.00006 0.00000 -0.02601 -0.02624 1.10360 D35 -2.82386 -0.00022 0.00000 -0.02586 -0.02540 -2.84926 D36 -0.87763 -0.00067 0.00000 -0.02795 -0.02795 -0.90558 D37 -0.99952 0.00008 0.00000 -0.01784 -0.01820 -1.01773 D38 1.32996 -0.00009 0.00000 -0.01770 -0.01736 1.31260 D39 -3.00699 -0.00053 0.00000 -0.01978 -0.01992 -3.02691 D40 -3.12881 0.00016 0.00000 -0.01962 -0.01993 3.13444 D41 -0.79933 -0.00001 0.00000 -0.01948 -0.01909 -0.81842 D42 1.14691 -0.00045 0.00000 -0.02156 -0.02165 1.12526 D43 -0.01745 0.00012 0.00000 0.01405 0.01407 -0.00338 D44 -2.98328 0.00027 0.00000 0.01237 0.01228 -2.97100 D45 2.96602 -0.00026 0.00000 0.00110 0.00122 2.96724 D46 0.00018 -0.00011 0.00000 -0.00058 -0.00057 -0.00039 D47 0.64684 0.00002 0.00000 -0.02390 -0.02413 0.62270 D48 -2.98372 0.00021 0.00000 0.02427 0.02412 -2.95960 D49 -1.18558 0.00035 0.00000 0.01995 0.01991 -1.16567 D50 -2.67207 -0.00013 0.00000 -0.02250 -0.02262 -2.69469 D51 -0.01944 0.00006 0.00000 0.02567 0.02563 0.00619 D52 1.77869 0.00019 0.00000 0.02134 0.02142 1.80012 D53 -1.08018 -0.00014 0.00000 -0.02245 -0.02221 -1.10239 D54 2.87232 -0.00005 0.00000 -0.02196 -0.02231 2.85001 D55 0.92767 0.00035 0.00000 -0.01969 -0.01967 0.90800 D56 1.03673 0.00015 0.00000 -0.02051 -0.02015 1.01658 D57 -1.29396 0.00024 0.00000 -0.02002 -0.02024 -1.31421 D58 3.04458 0.00064 0.00000 -0.01775 -0.01761 3.02697 D59 -3.11435 -0.00018 0.00000 -0.02081 -0.02057 -3.13492 D60 0.83815 -0.00009 0.00000 -0.02032 -0.02066 0.81748 D61 -1.10650 0.00031 0.00000 -0.01805 -0.01803 -1.12453 D62 -0.01881 0.00023 0.00000 0.01995 0.02001 0.00120 D63 1.86761 -0.00002 0.00000 -0.04349 -0.04405 1.82356 D64 -1.95573 0.00015 0.00000 0.02185 0.02191 -1.93382 D65 -1.73926 -0.00003 0.00000 -0.04919 -0.04863 -1.78789 D66 0.14716 -0.00028 0.00000 -0.11263 -0.11270 0.03446 D67 2.60700 -0.00011 0.00000 -0.04728 -0.04673 2.56027 D68 1.91111 0.00011 0.00000 0.01889 0.01892 1.93003 D69 -2.48565 -0.00015 0.00000 -0.04455 -0.04514 -2.53080 D70 -0.02581 0.00003 0.00000 0.02080 0.02082 -0.00499 D71 1.94668 0.00050 0.00000 0.00794 0.00768 1.95436 D72 -0.02219 -0.00007 0.00000 -0.00941 -0.00937 -0.03156 D73 -2.76936 0.00004 0.00000 0.04539 0.04557 -2.72378 D74 -1.94520 -0.00068 0.00000 -0.01199 -0.01180 -1.95700 D75 0.06333 0.00004 0.00000 -0.02377 -0.02381 0.03952 D76 2.66562 0.00021 0.00000 0.03425 0.03395 2.69957 D77 1.96777 -0.00016 0.00000 0.01837 0.01832 1.98609 D78 -2.10221 0.00015 0.00000 0.01658 0.01658 -2.08563 D79 -0.07557 -0.00002 0.00000 0.01789 0.01784 -0.05773 D80 -1.98558 0.00013 0.00000 -0.00414 -0.00413 -1.98971 D81 2.08905 -0.00013 0.00000 -0.00573 -0.00577 2.08328 D82 0.06015 0.00005 0.00000 -0.00539 -0.00540 0.05475 Item Value Threshold Converged? Maximum Force 0.005234 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.117655 0.001800 NO RMS Displacement 0.026924 0.001200 NO Predicted change in Energy=-2.374262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756037 -0.791248 1.414215 2 6 0 -0.731457 0.749139 1.448157 3 6 0 -1.102691 1.368444 0.125576 4 6 0 -2.017911 0.742920 -0.712250 5 6 0 -2.028272 -0.662928 -0.747550 6 6 0 -1.117111 -1.340441 0.056961 7 1 0 0.218642 -1.204116 1.742786 8 1 0 -1.447675 1.116057 2.212738 9 1 0 -0.929326 2.441771 0.058072 10 1 0 -2.593833 1.309893 -1.437065 11 1 0 -2.611783 -1.185478 -1.498573 12 1 0 -0.966686 -2.413975 -0.055929 13 1 0 -1.504775 -1.166729 2.142958 14 1 0 0.264480 1.116150 1.769042 15 6 0 0.645922 0.710598 -0.962697 16 6 0 0.623516 -0.690684 -0.987563 17 6 0 2.340318 -0.039483 0.413630 18 1 0 0.398916 1.447173 -1.702544 19 1 0 0.377514 -1.385800 -1.768474 20 1 0 2.176583 -0.057455 1.498737 21 1 0 3.388602 -0.046313 0.086354 22 8 0 1.672283 -1.184460 -0.178665 23 8 0 1.702227 1.145258 -0.134570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540957 0.000000 3 C 2.538706 1.506842 0.000000 4 C 2.909957 2.514430 1.389554 0.000000 5 C 2.511628 2.914926 2.396982 1.406329 0.000000 6 C 1.508021 2.539783 2.709792 2.396564 1.391573 7 H 1.108341 2.191963 3.313511 3.849717 3.397540 8 H 2.180324 1.110037 2.130483 3.003324 3.502169 9 H 3.510209 2.199202 1.089331 2.159748 3.390555 10 H 3.990249 3.479568 2.160736 1.085588 2.165020 11 H 3.476140 3.995195 3.381972 2.165573 1.085163 12 H 2.199759 3.510398 3.789213 3.391432 2.161358 13 H 1.110252 2.179752 3.264752 3.473079 2.980420 14 H 2.192151 1.108853 2.152625 3.391965 3.841233 15 C 3.141774 2.776846 2.162116 2.675775 3.013996 16 C 2.771609 3.137159 2.908414 3.017971 2.662772 17 C 3.339721 3.335861 3.730890 4.568798 4.563069 18 H 4.007322 3.419343 2.367075 2.705126 3.354963 19 H 3.430444 4.016776 3.655720 3.374183 2.711573 20 H 3.024212 3.018253 3.830457 4.808622 4.805539 21 H 4.415448 4.411591 4.709011 5.521869 5.515263 22 O 2.930636 3.487595 3.782904 4.197266 3.780176 23 O 3.491684 2.929975 2.825783 3.786161 4.190692 6 7 8 9 10 6 C 0.000000 7 H 2.155186 0.000000 8 H 3.284970 2.894939 0.000000 9 H 3.786871 4.177151 2.582400 0.000000 10 H 3.381877 4.933732 3.830445 2.507422 0.000000 11 H 2.162809 4.303262 4.519517 4.290774 2.496194 12 H 1.089884 2.470655 4.223662 4.857227 4.292124 13 H 2.128812 1.769662 2.284566 4.207037 4.487345 14 H 3.297705 2.320868 1.768712 2.471814 4.299606 15 C 2.890458 3.341906 3.825040 2.553495 3.328692 16 C 2.131431 2.807550 4.218539 3.649239 3.815192 17 C 3.711269 2.761256 4.349822 4.119904 5.439828 18 H 3.628359 4.351107 4.341540 2.419343 3.007636 19 H 2.359698 3.519545 5.043873 4.437837 4.025604 20 H 3.817485 2.282088 3.875846 4.238905 5.765886 21 H 4.687972 3.759377 5.409454 4.983559 6.320572 22 O 2.803671 2.409447 4.554704 4.469225 5.099521 23 O 3.763516 3.353364 3.928434 2.939920 4.492185 11 12 13 14 15 11 H 0.000000 12 H 2.509336 0.000000 13 H 3.806122 2.584621 0.000000 14 H 4.924195 4.160297 2.912321 0.000000 15 C 3.807218 3.631210 4.218406 2.787897 0.000000 16 C 3.312569 2.523176 3.815285 3.315483 1.401681 17 C 5.430758 4.098167 4.364172 2.735275 2.308219 18 H 4.004593 4.414144 5.024381 3.489923 1.072813 19 H 3.008134 2.407660 4.346298 4.334346 2.261902 20 H 5.760621 4.224963 3.898449 2.259768 2.998581 21 H 6.309858 4.959295 5.424951 3.734019 3.032444 22 O 4.482788 2.913920 3.934965 3.326903 2.293332 23 O 5.089550 4.449429 4.562596 2.385729 1.410852 16 17 18 19 20 16 C 0.000000 17 C 2.309722 0.000000 18 H 2.265408 3.233787 0.000000 19 H 1.074023 3.229048 2.833820 0.000000 20 H 2.999114 1.097538 3.958813 3.959270 0.000000 21 H 3.035492 1.098206 3.790630 3.781701 1.861166 22 O 1.413522 1.451915 3.296841 2.060209 2.082819 23 O 2.293882 1.453029 2.061144 3.291012 2.083081 21 22 23 21 H 0.000000 22 O 2.076382 0.000000 23 O 2.076658 2.330327 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704258 -0.757096 1.441733 2 6 0 -0.703156 0.783792 1.427280 3 6 0 -1.108307 1.355619 0.093323 4 6 0 -2.028892 0.690393 -0.707213 5 6 0 -2.017908 -0.715867 -0.698570 6 6 0 -1.081611 -1.353995 0.109276 7 1 0 0.282642 -1.144723 1.764523 8 1 0 -1.410836 1.163700 2.193467 9 1 0 -0.953024 2.428787 -0.010791 10 1 0 -2.626853 1.225599 -1.438307 11 1 0 -2.606896 -1.270460 -1.421826 12 1 0 -0.916515 -2.428156 0.027008 13 1 0 -1.433494 -1.120753 2.195809 14 1 0 0.292655 1.175651 1.717734 15 6 0 0.630060 0.690347 -1.006786 16 6 0 0.629123 -0.711203 -0.987630 17 6 0 2.361022 0.009438 0.359966 18 1 0 0.357990 1.399533 -1.764387 19 1 0 0.379696 -1.434113 -1.741761 20 1 0 2.217584 0.023069 1.448005 21 1 0 3.403085 0.008127 0.013326 22 8 0 1.700194 -1.163497 -0.183714 23 8 0 1.694497 1.166644 -0.212670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8991755 1.0974091 1.0229855 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 383.3283287541 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= 0.999591 -0.027612 0.000349 0.007368 Ang= -3.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.542456689811E-02 A.U. after 16 cycles NFock= 15 Conv=0.71D-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 0.000017502 0.000017596 -0.000102234 2 6 0.000047256 0.000009133 -0.000086794 3 6 -0.000280334 0.000098051 0.000040392 4 6 0.000079322 0.000475915 0.000122988 5 6 0.000485046 -0.000613003 0.000222311 6 6 -0.000700766 0.000041005 -0.000072719 7 1 0.000027966 0.000022276 -0.000080338 8 1 -0.000068283 -0.000009910 -0.000075784 9 1 -0.000037326 -0.000002961 0.000025477 10 1 -0.000002305 -0.000004261 0.000003570 11 1 -0.000003417 -0.000010258 0.000024621 12 1 -0.000016157 0.000048167 -0.000006171 13 1 0.000062019 -0.000027425 0.000036545 14 1 -0.000029542 0.000018283 0.000075614 15 6 0.000080807 -0.001447488 -0.000088982 16 6 0.000476263 0.001352011 -0.000175051 17 6 -0.000028867 -0.000024241 -0.000090954 18 1 0.000042932 -0.000008103 0.000106072 19 1 -0.000109526 0.000027156 0.000154747 20 1 -0.000010727 0.000006042 -0.000003012 21 1 0.000005017 -0.000006603 0.000017180 22 8 -0.000056671 0.000041038 -0.000013822 23 8 0.000019791 -0.000002420 -0.000033654 ------------------------------------------------------------------- Cartesian Forces: Max 0.001447488 RMS 0.000290313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013235 RMS 0.000115032 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 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04658 0.00099 0.00110 0.00322 0.00490 Eigenvalues --- 0.01061 0.01278 0.01501 0.01737 0.02075 Eigenvalues --- 0.02315 0.02388 0.02777 0.02995 0.03131 Eigenvalues --- 0.03302 0.03589 0.03849 0.04109 0.04207 Eigenvalues --- 0.04588 0.05569 0.05688 0.06089 0.06473 Eigenvalues --- 0.06661 0.06828 0.07015 0.07105 0.07698 Eigenvalues --- 0.08473 0.08639 0.09009 0.09107 0.10010 Eigenvalues --- 0.10075 0.10402 0.12288 0.14716 0.19615 Eigenvalues --- 0.23585 0.24133 0.24281 0.25131 0.25236 Eigenvalues --- 0.25273 0.25876 0.26192 0.26322 0.26564 Eigenvalues --- 0.26889 0.27462 0.28841 0.31567 0.31991 Eigenvalues --- 0.32133 0.33295 0.33680 0.34777 0.36373 Eigenvalues --- 0.43203 0.46747 0.61785 Eigenvectors required to have negative eigenvalues: R10 R16 D67 D73 D65 1 -0.54097 -0.53833 -0.19427 0.15905 -0.14982 D69 D29 D28 D76 D10 1 0.14947 -0.13823 -0.13051 -0.12634 -0.12624 RFO step: Lambda0=7.371002083D-06 Lambda=-2.80642212D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00768802 RMS(Int)= 0.00007222 Iteration 2 RMS(Cart)= 0.00006491 RMS(Int)= 0.00004107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91199 -0.00001 0.00000 0.00009 0.00008 2.91206 R2 2.84975 -0.00009 0.00000 -0.00137 -0.00138 2.84837 R3 2.09446 -0.00001 0.00000 0.00032 0.00032 2.09478 R4 2.09807 -0.00001 0.00000 -0.00005 -0.00005 2.09802 R5 2.84752 -0.00011 0.00000 0.00170 0.00170 2.84922 R6 2.09767 -0.00001 0.00000 -0.00015 -0.00015 2.09752 R7 2.09543 0.00000 0.00000 -0.00026 -0.00026 2.09517 R8 2.62588 -0.00024 0.00000 0.00346 0.00349 2.62937 R9 2.05854 -0.00001 0.00000 0.00093 0.00093 2.05947 R10 4.08581 0.00030 0.00000 -0.04924 -0.04926 4.03655 R11 2.65758 0.00031 0.00000 -0.00034 -0.00028 2.65730 R12 2.05146 0.00000 0.00000 -0.00060 -0.00060 2.05087 R13 2.62969 -0.00057 0.00000 -0.00335 -0.00332 2.62637 R14 2.05066 -0.00001 0.00000 0.00056 0.00056 2.05122 R15 2.05958 -0.00005 0.00000 -0.00091 -0.00091 2.05867 R16 4.02782 0.00026 0.00000 0.03920 0.03919 4.06701 R17 2.64879 -0.00101 0.00000 -0.00466 -0.00466 2.64413 R18 2.02732 -0.00009 0.00000 0.00210 0.00210 2.02942 R19 2.66612 0.00002 0.00000 0.00477 0.00478 2.67090 R20 2.02961 -0.00011 0.00000 -0.00145 -0.00145 2.02816 R21 2.67117 -0.00004 0.00000 -0.00351 -0.00350 2.66767 R22 2.07405 0.00000 0.00000 0.00027 0.00027 2.07432 R23 2.07531 0.00000 0.00000 -0.00025 -0.00025 2.07506 R24 2.74372 -0.00018 0.00000 0.00136 0.00133 2.74505 R25 2.74583 -0.00016 0.00000 -0.00158 -0.00161 2.74422 A1 1.96892 0.00000 0.00000 0.00046 0.00046 1.96938 A2 1.93031 -0.00001 0.00000 -0.00022 -0.00022 1.93008 A3 1.91173 0.00002 0.00000 0.00026 0.00026 1.91199 A4 1.91954 0.00000 0.00000 -0.00130 -0.00130 1.91823 A5 1.88191 -0.00001 0.00000 0.00118 0.00118 1.88309 A6 1.84678 0.00000 0.00000 -0.00039 -0.00039 1.84639 A7 1.96880 -0.00003 0.00000 -0.00031 -0.00031 1.96849 A8 1.91272 0.00003 0.00000 0.00089 0.00089 1.91362 A9 1.93003 0.00000 0.00000 -0.00047 -0.00047 1.92956 A10 1.88572 -0.00001 0.00000 -0.00095 -0.00095 1.88478 A11 1.91691 0.00002 0.00000 0.00066 0.00066 1.91757 A12 1.84501 0.00000 0.00000 0.00020 0.00020 1.84521 A13 2.10188 0.00002 0.00000 -0.00440 -0.00453 2.09735 A14 2.00439 0.00000 0.00000 -0.00153 -0.00162 2.00277 A15 1.68856 -0.00008 0.00000 0.00922 0.00926 1.69782 A16 2.10715 -0.00002 0.00000 -0.00267 -0.00274 2.10442 A17 1.66315 -0.00003 0.00000 0.00874 0.00876 1.67191 A18 1.71115 0.00010 0.00000 0.00373 0.00373 1.71487 A19 2.06008 -0.00007 0.00000 -0.00151 -0.00150 2.05858 A20 2.11400 0.00004 0.00000 0.00020 0.00019 2.11419 A21 2.09604 0.00003 0.00000 0.00100 0.00099 2.09703 A22 2.05711 0.00003 0.00000 0.00169 0.00170 2.05881 A23 2.09753 0.00000 0.00000 -0.00093 -0.00094 2.09659 A24 2.11501 -0.00003 0.00000 -0.00030 -0.00031 2.11470 A25 2.09416 0.00007 0.00000 0.00406 0.00394 2.09810 A26 2.00303 0.00001 0.00000 0.00132 0.00128 2.00431 A27 1.70572 -0.00010 0.00000 -0.00926 -0.00921 1.69650 A28 2.10604 -0.00006 0.00000 0.00177 0.00176 2.10780 A29 1.67396 0.00000 0.00000 -0.01017 -0.01016 1.66380 A30 1.70803 0.00005 0.00000 0.00270 0.00269 1.71072 A31 1.87567 0.00009 0.00000 0.00722 0.00719 1.88286 A32 1.52279 -0.00006 0.00000 0.01466 0.01475 1.53753 A33 1.78885 -0.00006 0.00000 0.00521 0.00523 1.79408 A34 2.30564 -0.00001 0.00000 -0.00609 -0.00633 2.29931 A35 1.90750 0.00009 0.00000 -0.00233 -0.00238 1.90512 A36 1.94513 -0.00008 0.00000 -0.00664 -0.00682 1.93831 A37 1.88506 0.00009 0.00000 -0.00507 -0.00509 1.87997 A38 1.54276 -0.00010 0.00000 -0.01625 -0.01618 1.52658 A39 1.79157 -0.00008 0.00000 0.00005 0.00008 1.79165 A40 2.29639 0.00001 0.00000 0.00660 0.00641 2.30281 A41 1.90415 0.00010 0.00000 0.00341 0.00341 1.90755 A42 1.93900 -0.00006 0.00000 0.00289 0.00277 1.94177 A43 2.02298 -0.00001 0.00000 -0.00002 -0.00002 2.02296 A44 1.89839 0.00004 0.00000 -0.00080 -0.00079 1.89760 A45 1.89742 0.00003 0.00000 0.00100 0.00101 1.89843 A46 1.88885 0.00004 0.00000 -0.00024 -0.00022 1.88862 A47 1.88791 0.00005 0.00000 0.00081 0.00082 1.88873 A48 1.86192 -0.00017 0.00000 -0.00083 -0.00088 1.86104 A49 1.87481 0.00001 0.00000 -0.00089 -0.00089 1.87391 A50 1.87449 -0.00002 0.00000 -0.00026 -0.00027 1.87422 D1 0.02169 -0.00003 0.00000 -0.01803 -0.01803 0.00366 D2 2.12337 -0.00005 0.00000 -0.01881 -0.01881 2.10456 D3 -2.13266 -0.00003 0.00000 -0.01831 -0.01831 -2.15097 D4 2.17977 -0.00004 0.00000 -0.01956 -0.01956 2.16020 D5 -2.00174 -0.00006 0.00000 -0.02035 -0.02035 -2.02209 D6 0.02541 -0.00004 0.00000 -0.01985 -0.01985 0.00557 D7 -2.07454 -0.00003 0.00000 -0.02001 -0.02001 -2.09455 D8 0.02714 -0.00005 0.00000 -0.02080 -0.02080 0.00634 D9 2.05429 -0.00004 0.00000 -0.02029 -0.02029 2.03400 D10 -0.60370 0.00002 0.00000 0.01535 0.01536 -0.58834 D11 2.95387 -0.00001 0.00000 -0.00263 -0.00264 2.95124 D12 1.16673 -0.00002 0.00000 -0.00134 -0.00135 1.16539 D13 -2.76772 0.00004 0.00000 0.01629 0.01630 -2.75142 D14 0.78985 0.00000 0.00000 -0.00170 -0.00170 0.78815 D15 -0.99728 0.00000 0.00000 -0.00040 -0.00041 -0.99769 D16 1.50959 0.00004 0.00000 0.01678 0.01679 1.52638 D17 -1.21602 0.00001 0.00000 -0.00121 -0.00121 -1.21724 D18 -3.00316 0.00000 0.00000 0.00008 0.00008 -3.00308 D19 0.56793 0.00000 0.00000 0.01607 0.01605 0.58398 D20 -2.96338 0.00001 0.00000 -0.00741 -0.00741 -2.97079 D21 -1.18100 0.00008 0.00000 0.00103 0.00104 -1.17996 D22 -1.54915 -0.00001 0.00000 0.01580 0.01578 -1.53337 D23 1.20273 0.00000 0.00000 -0.00768 -0.00768 1.19505 D24 2.98510 0.00007 0.00000 0.00076 0.00077 2.98588 D25 2.72954 -0.00001 0.00000 0.01573 0.01571 2.74525 D26 -0.80177 0.00000 0.00000 -0.00775 -0.00775 -0.80952 D27 0.98061 0.00007 0.00000 0.00069 0.00070 0.98131 D28 -0.60720 0.00000 0.00000 -0.01062 -0.01060 -0.61779 D29 2.70722 0.00003 0.00000 -0.00865 -0.00863 2.69859 D30 2.94710 -0.00002 0.00000 0.01403 0.01402 2.96113 D31 -0.02167 0.00002 0.00000 0.01600 0.01599 -0.00568 D32 1.15603 -0.00011 0.00000 0.00471 0.00473 1.16076 D33 -1.81274 -0.00008 0.00000 0.00668 0.00669 -1.80605 D34 1.10360 0.00003 0.00000 0.00291 0.00293 1.10653 D35 -2.84926 0.00002 0.00000 0.00374 0.00379 -2.84547 D36 -0.90558 -0.00008 0.00000 0.00033 0.00034 -0.90523 D37 -1.01773 0.00002 0.00000 0.00403 0.00403 -1.01369 D38 1.31260 0.00001 0.00000 0.00486 0.00489 1.31749 D39 -3.02691 -0.00008 0.00000 0.00145 0.00145 -3.02546 D40 3.13444 0.00003 0.00000 0.00408 0.00408 3.13852 D41 -0.81842 0.00002 0.00000 0.00491 0.00494 -0.81348 D42 1.12526 -0.00008 0.00000 0.00149 0.00149 1.12675 D43 -0.00338 0.00001 0.00000 0.00801 0.00801 0.00463 D44 -2.97100 0.00002 0.00000 0.00514 0.00513 -2.96587 D45 2.96724 -0.00002 0.00000 0.00598 0.00599 2.97323 D46 -0.00039 -0.00001 0.00000 0.00311 0.00311 0.00272 D47 0.62270 -0.00003 0.00000 -0.00975 -0.00977 0.61293 D48 -2.95960 0.00002 0.00000 0.00924 0.00923 -2.95037 D49 -1.16567 0.00007 0.00000 0.00644 0.00642 -1.15925 D50 -2.69469 -0.00004 0.00000 -0.00692 -0.00693 -2.70162 D51 0.00619 0.00002 0.00000 0.01207 0.01208 0.01827 D52 1.80012 0.00007 0.00000 0.00928 0.00927 1.80939 D53 -1.10239 -0.00003 0.00000 0.00368 0.00366 -1.09874 D54 2.85001 -0.00001 0.00000 0.00474 0.00466 2.85467 D55 0.90800 0.00008 0.00000 0.00551 0.00549 0.91348 D56 1.01658 0.00002 0.00000 0.00371 0.00373 1.02031 D57 -1.31421 0.00004 0.00000 0.00477 0.00474 -1.30947 D58 3.02697 0.00013 0.00000 0.00554 0.00556 3.03253 D59 -3.13492 -0.00003 0.00000 0.00378 0.00379 -3.13113 D60 0.81748 -0.00001 0.00000 0.00484 0.00479 0.82227 D61 -1.12453 0.00008 0.00000 0.00561 0.00562 -1.11891 D62 0.00120 0.00001 0.00000 -0.00445 -0.00445 -0.00325 D63 1.82356 -0.00006 0.00000 -0.02937 -0.02945 1.79410 D64 -1.93382 0.00001 0.00000 -0.00364 -0.00365 -1.93747 D65 -1.78789 0.00001 0.00000 -0.02965 -0.02957 -1.81746 D66 0.03446 -0.00005 0.00000 -0.05457 -0.05457 -0.02010 D67 2.56027 0.00001 0.00000 -0.02884 -0.02877 2.53150 D68 1.93003 0.00002 0.00000 0.00405 0.00404 1.93407 D69 -2.53080 -0.00004 0.00000 -0.02087 -0.02096 -2.55176 D70 -0.00499 0.00003 0.00000 0.00486 0.00484 -0.00015 D71 1.95436 0.00008 0.00000 -0.00268 -0.00271 1.95165 D72 -0.03156 -0.00003 0.00000 -0.01243 -0.01242 -0.04398 D73 -2.72378 -0.00003 0.00000 0.01397 0.01395 -2.70983 D74 -1.95700 -0.00011 0.00000 0.00902 0.00904 -1.94796 D75 0.03952 -0.00001 0.00000 0.00468 0.00468 0.04420 D76 2.69957 0.00005 0.00000 0.02616 0.02613 2.72570 D77 1.98609 -0.00003 0.00000 -0.01172 -0.01173 1.97437 D78 -2.08563 0.00001 0.00000 -0.01243 -0.01243 -2.09806 D79 -0.05773 0.00000 0.00000 -0.01203 -0.01203 -0.06976 D80 -1.98971 0.00004 0.00000 0.01581 0.01581 -1.97390 D81 2.08328 -0.00001 0.00000 0.01464 0.01462 2.09791 D82 0.05475 0.00001 0.00000 0.01494 0.01493 0.06968 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.025977 0.001800 NO RMS Displacement 0.007683 0.001200 NO Predicted change in Energy=-1.064008D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754158 -0.793505 1.415589 2 6 0 -0.729292 0.746995 1.445853 3 6 0 -1.088944 1.363023 0.117529 4 6 0 -2.013211 0.739661 -0.715025 5 6 0 -2.030657 -0.666103 -0.744529 6 6 0 -1.127519 -1.346116 0.063869 7 1 0 0.224267 -1.205451 1.734624 8 1 0 -1.452343 1.117031 2.202346 9 1 0 -0.920813 2.437837 0.052567 10 1 0 -2.587842 1.307279 -1.439886 11 1 0 -2.617052 -1.188043 -1.494159 12 1 0 -0.976103 -2.418956 -0.049636 13 1 0 -1.494562 -1.167663 2.153430 14 1 0 0.263883 1.113918 1.774823 15 6 0 0.639975 0.716625 -0.957516 16 6 0 0.625864 -0.682073 -0.992791 17 6 0 2.337524 -0.037068 0.414798 18 1 0 0.407184 1.453036 -1.703719 19 1 0 0.364264 -1.377493 -1.767281 20 1 0 2.163722 -0.063811 1.498304 21 1 0 3.388685 -0.040344 0.097286 22 8 0 1.676516 -1.179501 -0.191847 23 8 0 1.702061 1.149016 -0.131286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540998 0.000000 3 C 2.539223 1.507741 0.000000 4 C 2.911241 2.513542 1.391401 0.000000 5 C 2.512328 2.913446 2.397357 1.406182 0.000000 6 C 1.507290 2.539602 2.709945 2.396162 1.389815 7 H 1.108512 2.191965 3.307050 3.845848 3.394375 8 H 2.180962 1.109960 2.130500 2.994667 3.492576 9 H 3.511007 2.199289 1.089823 2.160170 3.391395 10 H 3.991168 3.477875 2.162254 1.085272 2.165228 11 H 3.477451 3.993956 3.382394 2.165114 1.085461 12 H 2.199599 3.510078 3.787353 3.390457 2.160430 13 H 1.110226 2.179959 3.273192 3.483520 2.989503 14 H 2.191739 1.108716 2.153791 3.394786 3.844545 15 C 3.139383 2.766224 2.136051 2.664344 3.014892 16 C 2.777980 3.134592 2.890639 3.010515 2.668144 17 C 3.336507 3.329142 3.713396 4.561656 4.562974 18 H 4.015687 3.421969 2.358696 2.710116 3.369549 19 H 3.423824 4.004191 3.629704 3.352905 2.699582 20 H 3.008874 3.004944 3.810804 4.794910 4.794358 21 H 4.412292 4.404119 4.692442 5.518038 5.519918 22 O 2.939561 3.490181 3.769339 4.191776 3.783143 23 O 3.492739 2.925827 2.810235 3.783064 4.195701 6 7 8 9 10 6 C 0.000000 7 H 2.153726 0.000000 8 H 3.278062 2.902362 0.000000 9 H 3.789612 4.173017 2.578488 0.000000 10 H 3.381469 4.929430 3.819869 2.506903 0.000000 11 H 2.161284 4.300981 4.509330 4.291456 2.496084 12 H 1.089401 2.469224 4.219174 4.858183 4.291309 13 H 2.129045 1.769519 2.285608 4.212178 4.498057 14 H 3.303806 2.320055 1.768677 2.474355 4.301637 15 C 2.902096 3.333888 3.810885 2.533554 3.316678 16 C 2.152170 2.806065 4.214809 3.635769 3.805959 17 C 3.720656 2.751893 4.346305 4.107691 5.431975 18 H 3.648963 4.350082 4.339133 2.412042 3.010155 19 H 2.362099 3.508923 5.027987 4.418146 4.003763 20 H 3.812371 2.262891 3.868590 4.226435 5.752409 21 H 4.701303 3.748585 5.404290 4.971434 6.316475 22 O 2.820596 2.412673 4.560261 4.459932 5.091800 23 O 3.777604 3.347986 3.923917 2.928196 4.487845 11 12 13 14 15 11 H 0.000000 12 H 2.508886 0.000000 13 H 3.816452 2.586123 0.000000 14 H 4.927987 4.165023 2.905354 0.000000 15 C 3.811032 3.642502 4.217199 2.786568 0.000000 16 C 3.320223 2.544131 3.825011 3.319081 1.399213 17 C 5.432926 4.107215 4.357289 2.733939 2.309323 18 H 4.020599 4.431906 5.036099 3.497969 1.073924 19 H 2.999789 2.414857 4.344103 4.331709 2.262093 20 H 5.751046 4.219162 3.876948 2.252309 2.993649 21 H 6.318132 4.973002 5.417072 3.729723 3.039904 22 O 4.486738 2.931358 3.944135 3.335130 2.292588 23 O 5.096470 4.462023 4.561286 2.388062 1.413381 16 17 18 19 20 16 C 0.000000 17 C 2.308054 0.000000 18 H 2.260958 3.230284 0.000000 19 H 1.073257 3.232950 2.831568 0.000000 20 H 2.992124 1.097683 3.954643 3.953208 0.000000 21 H 3.038628 1.098073 3.789875 3.796275 1.861165 22 O 1.411671 1.452619 3.290473 2.059903 2.082965 23 O 2.292002 1.452176 2.059534 3.293847 2.083181 21 22 23 21 H 0.000000 22 O 2.076728 0.000000 23 O 2.076420 2.329445 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707948 -0.771404 1.435331 2 6 0 -0.697338 0.769556 1.434266 3 6 0 -1.087032 1.355270 0.100714 4 6 0 -2.020280 0.706700 -0.702032 5 6 0 -2.024752 -0.699474 -0.703043 6 6 0 -1.100544 -1.354641 0.102054 7 1 0 0.280040 -1.167762 1.744491 8 1 0 -1.410011 1.148105 2.196376 9 1 0 -0.930447 2.430060 0.011150 10 1 0 -2.613448 1.254222 -1.427418 11 1 0 -2.619663 -1.241851 -1.431146 12 1 0 -0.940919 -2.428110 0.007295 13 1 0 -1.431158 -1.137404 2.194023 14 1 0 0.298093 1.152213 1.737483 15 6 0 0.628147 0.703286 -0.992808 16 6 0 0.626837 -0.695909 -0.999791 17 6 0 2.357578 -0.006807 0.362849 18 1 0 0.374736 1.422288 -1.749202 19 1 0 0.357865 -1.409224 -1.755249 20 1 0 2.203808 -0.013257 1.449689 21 1 0 3.402763 -0.006784 0.026172 22 8 0 1.696637 -1.167323 -0.208518 23 8 0 1.700905 1.162079 -0.195096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8995266 1.0982290 1.0238860 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 383.4027186274 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= 0.999979 -0.005940 -0.000087 0.002670 Ang= -0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.542044643305E-02 A.U. after 15 cycles NFock= 14 Conv=0.95D-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 -0.000007962 -0.000018151 -0.000012359 2 6 0.000071697 -0.000023721 -0.000070260 3 6 -0.000561555 -0.000106626 0.000029829 4 6 0.000202449 0.000367654 0.000155383 5 6 -0.000301398 -0.000008639 -0.000155885 6 6 0.000244363 -0.000081192 0.000214226 7 1 0.000007120 0.000013100 -0.000009321 8 1 -0.000083038 -0.000081836 -0.000042994 9 1 0.000192888 -0.000064931 -0.000079477 10 1 -0.000017765 0.000019881 0.000021829 11 1 -0.000023340 -0.000009343 0.000001532 12 1 -0.000057947 -0.000014361 0.000024758 13 1 0.000036034 -0.000015620 0.000021092 14 1 -0.000042995 0.000073313 0.000075250 15 6 0.000233199 0.001672192 -0.000152612 16 6 0.000073564 -0.001590754 -0.000223152 17 6 0.000087167 -0.000014703 -0.000094927 18 1 -0.000059188 0.000000990 0.000046534 19 1 0.000092088 -0.000080748 -0.000042833 20 1 0.000048464 0.000018506 0.000003161 21 1 -0.000014406 -0.000021583 -0.000042595 22 8 -0.000063996 -0.000048600 0.000235046 23 8 -0.000055441 0.000015172 0.000097775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001672192 RMS 0.000305257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001345266 RMS 0.000134008 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 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04597 0.00092 0.00252 0.00349 0.00503 Eigenvalues --- 0.01061 0.01301 0.01496 0.01732 0.02076 Eigenvalues --- 0.02317 0.02385 0.02779 0.02996 0.03131 Eigenvalues --- 0.03301 0.03590 0.03835 0.04124 0.04199 Eigenvalues --- 0.04596 0.05589 0.05688 0.06087 0.06472 Eigenvalues --- 0.06662 0.06828 0.07015 0.07124 0.07700 Eigenvalues --- 0.08476 0.08641 0.09010 0.09110 0.10008 Eigenvalues --- 0.10080 0.10404 0.12294 0.14722 0.19712 Eigenvalues --- 0.23594 0.24140 0.24285 0.25131 0.25236 Eigenvalues --- 0.25273 0.25881 0.26193 0.26323 0.26570 Eigenvalues --- 0.26891 0.27463 0.28851 0.31574 0.32007 Eigenvalues --- 0.32176 0.33319 0.33784 0.34806 0.36474 Eigenvalues --- 0.43247 0.46811 0.61853 Eigenvectors required to have negative eigenvalues: R10 R16 D67 D73 D69 1 0.54583 0.53268 0.19059 -0.16607 -0.15290 D65 D29 D76 D28 R17 1 0.14785 0.14039 0.13473 0.13450 -0.12671 RFO step: Lambda0=2.284648040D-09 Lambda=-2.42381008D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00439221 RMS(Int)= 0.00001623 Iteration 2 RMS(Cart)= 0.00001890 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91206 0.00001 0.00000 -0.00004 -0.00004 2.91202 R2 2.84837 -0.00003 0.00000 -0.00004 -0.00004 2.84833 R3 2.09478 0.00000 0.00000 0.00009 0.00009 2.09487 R4 2.09802 0.00000 0.00000 -0.00008 -0.00008 2.09795 R5 2.84922 0.00001 0.00000 -0.00030 -0.00030 2.84892 R6 2.09752 0.00000 0.00000 0.00023 0.00023 2.09775 R7 2.09517 0.00001 0.00000 -0.00020 -0.00020 2.09497 R8 2.62937 -0.00021 0.00000 -0.00152 -0.00152 2.62784 R9 2.05947 -0.00003 0.00000 -0.00034 -0.00034 2.05912 R10 4.03655 0.00017 0.00000 0.00897 0.00897 4.04552 R11 2.65730 0.00030 0.00000 0.00030 0.00030 2.65760 R12 2.05087 0.00001 0.00000 0.00014 0.00014 2.05101 R13 2.62637 0.00038 0.00000 0.00147 0.00147 2.62784 R14 2.05122 0.00002 0.00000 -0.00016 -0.00016 2.05106 R15 2.05867 0.00000 0.00000 0.00012 0.00012 2.05879 R16 4.06701 0.00010 0.00000 -0.00745 -0.00745 4.05957 R17 2.64413 0.00135 0.00000 0.00416 0.00416 2.64829 R18 2.02942 -0.00002 0.00000 -0.00076 -0.00076 2.02866 R19 2.67090 -0.00003 0.00000 -0.00144 -0.00144 2.66946 R20 2.02816 0.00006 0.00000 -0.00005 -0.00005 2.02811 R21 2.66767 0.00003 0.00000 0.00059 0.00059 2.66826 R22 2.07432 -0.00001 0.00000 -0.00021 -0.00021 2.07411 R23 2.07506 0.00000 0.00000 0.00024 0.00024 2.07529 R24 2.74505 0.00014 0.00000 -0.00034 -0.00035 2.74471 R25 2.74422 0.00018 0.00000 0.00021 0.00021 2.74442 A1 1.96938 0.00003 0.00000 -0.00035 -0.00035 1.96903 A2 1.93008 0.00003 0.00000 0.00019 0.00019 1.93027 A3 1.91199 -0.00005 0.00000 0.00002 0.00002 1.91201 A4 1.91823 -0.00001 0.00000 0.00024 0.00024 1.91848 A5 1.88309 0.00000 0.00000 0.00037 0.00037 1.88346 A6 1.84639 0.00000 0.00000 -0.00048 -0.00048 1.84591 A7 1.96849 0.00012 0.00000 0.00015 0.00015 1.96864 A8 1.91362 -0.00007 0.00000 -0.00124 -0.00124 1.91237 A9 1.92956 0.00000 0.00000 0.00064 0.00064 1.93020 A10 1.88478 -0.00005 0.00000 -0.00071 -0.00071 1.88407 A11 1.91757 -0.00002 0.00000 0.00037 0.00037 1.91795 A12 1.84521 0.00002 0.00000 0.00078 0.00078 1.84599 A13 2.09735 -0.00004 0.00000 -0.00007 -0.00007 2.09728 A14 2.00277 0.00002 0.00000 0.00068 0.00068 2.00345 A15 1.69782 0.00004 0.00000 0.00027 0.00027 1.69809 A16 2.10442 0.00003 0.00000 0.00179 0.00178 2.10619 A17 1.67191 0.00008 0.00000 -0.00099 -0.00099 1.67092 A18 1.71487 -0.00013 0.00000 -0.00506 -0.00506 1.70981 A19 2.05858 0.00006 0.00000 -0.00011 -0.00011 2.05847 A20 2.11419 -0.00004 0.00000 0.00032 0.00032 2.11451 A21 2.09703 0.00000 0.00000 0.00004 0.00004 2.09707 A22 2.05881 -0.00005 0.00000 -0.00031 -0.00031 2.05850 A23 2.09659 0.00004 0.00000 0.00030 0.00030 2.09689 A24 2.11470 0.00002 0.00000 -0.00007 -0.00007 2.11463 A25 2.09810 -0.00011 0.00000 -0.00041 -0.00041 2.09769 A26 2.00431 0.00001 0.00000 -0.00036 -0.00036 2.00395 A27 1.69650 0.00010 0.00000 0.00025 0.00025 1.69675 A28 2.10780 0.00007 0.00000 -0.00079 -0.00080 2.10700 A29 1.66380 0.00004 0.00000 0.00365 0.00365 1.66745 A30 1.71072 -0.00008 0.00000 -0.00015 -0.00015 1.71056 A31 1.88286 -0.00012 0.00000 -0.00119 -0.00119 1.88167 A32 1.53753 0.00000 0.00000 -0.00118 -0.00118 1.53636 A33 1.79408 0.00018 0.00000 -0.00346 -0.00345 1.79063 A34 2.29931 0.00009 0.00000 0.00046 0.00045 2.29977 A35 1.90512 -0.00016 0.00000 0.00035 0.00034 1.90546 A36 1.93831 0.00006 0.00000 0.00238 0.00238 1.94069 A37 1.87997 -0.00015 0.00000 -0.00017 -0.00017 1.87980 A38 1.52658 0.00007 0.00000 0.00331 0.00331 1.52989 A39 1.79165 0.00011 0.00000 -0.00039 -0.00038 1.79127 A40 2.30281 0.00008 0.00000 -0.00038 -0.00038 2.30242 A41 1.90755 -0.00010 0.00000 -0.00129 -0.00130 1.90625 A42 1.94177 0.00003 0.00000 0.00011 0.00011 1.94188 A43 2.02296 0.00000 0.00000 -0.00014 -0.00014 2.02282 A44 1.89760 -0.00005 0.00000 0.00030 0.00031 1.89791 A45 1.89843 -0.00010 0.00000 -0.00074 -0.00074 1.89769 A46 1.88862 -0.00007 0.00000 -0.00034 -0.00033 1.88829 A47 1.88873 -0.00002 0.00000 0.00005 0.00006 1.88878 A48 1.86104 0.00026 0.00000 0.00098 0.00096 1.86200 A49 1.87391 -0.00001 0.00000 0.00066 0.00064 1.87455 A50 1.87422 0.00003 0.00000 0.00045 0.00042 1.87463 D1 0.00366 0.00000 0.00000 -0.00430 -0.00429 -0.00063 D2 2.10456 -0.00003 0.00000 -0.00596 -0.00596 2.09860 D3 -2.15097 -0.00005 0.00000 -0.00537 -0.00537 -2.15635 D4 2.16020 0.00003 0.00000 -0.00409 -0.00409 2.15611 D5 -2.02209 0.00000 0.00000 -0.00575 -0.00575 -2.02784 D6 0.00557 -0.00002 0.00000 -0.00517 -0.00517 0.00040 D7 -2.09455 0.00002 0.00000 -0.00455 -0.00455 -2.09910 D8 0.00634 -0.00001 0.00000 -0.00621 -0.00621 0.00013 D9 2.03400 -0.00003 0.00000 -0.00563 -0.00563 2.02837 D10 -0.58834 0.00003 0.00000 0.00189 0.00189 -0.58645 D11 2.95124 0.00007 0.00000 0.00612 0.00612 2.95735 D12 1.16539 0.00011 0.00000 0.00625 0.00625 1.17164 D13 -2.75142 -0.00002 0.00000 0.00171 0.00171 -2.74971 D14 0.78815 0.00002 0.00000 0.00594 0.00594 0.79410 D15 -0.99769 0.00006 0.00000 0.00608 0.00608 -0.99162 D16 1.52638 -0.00001 0.00000 0.00195 0.00195 1.52833 D17 -1.21724 0.00003 0.00000 0.00618 0.00618 -1.21106 D18 -3.00308 0.00007 0.00000 0.00631 0.00631 -2.99677 D19 0.58398 0.00003 0.00000 0.00388 0.00388 0.58786 D20 -2.97079 0.00005 0.00000 0.01030 0.01030 -2.96048 D21 -1.17996 -0.00008 0.00000 0.00490 0.00490 -1.17506 D22 -1.53337 0.00008 0.00000 0.00583 0.00583 -1.52754 D23 1.19505 0.00010 0.00000 0.01225 0.01225 1.20730 D24 2.98588 -0.00003 0.00000 0.00685 0.00685 2.99272 D25 2.74525 0.00009 0.00000 0.00509 0.00509 2.75035 D26 -0.80952 0.00011 0.00000 0.01152 0.01152 -0.79800 D27 0.98131 -0.00002 0.00000 0.00611 0.00611 0.98743 D28 -0.61779 0.00004 0.00000 0.00058 0.00058 -0.61721 D29 2.69859 -0.00003 0.00000 -0.00101 -0.00101 2.69757 D30 2.96113 0.00003 0.00000 -0.00593 -0.00593 2.95519 D31 -0.00568 -0.00005 0.00000 -0.00752 -0.00752 -0.01321 D32 1.16076 0.00013 0.00000 0.00027 0.00027 1.16103 D33 -1.80605 0.00005 0.00000 -0.00132 -0.00132 -1.80737 D34 1.10653 -0.00007 0.00000 -0.00171 -0.00171 1.10482 D35 -2.84547 0.00000 0.00000 -0.00202 -0.00202 -2.84749 D36 -0.90523 0.00007 0.00000 -0.00002 -0.00002 -0.90525 D37 -1.01369 -0.00006 0.00000 -0.00149 -0.00149 -1.01518 D38 1.31749 0.00001 0.00000 -0.00179 -0.00179 1.31570 D39 -3.02546 0.00009 0.00000 0.00020 0.00021 -3.02525 D40 3.13852 -0.00007 0.00000 -0.00203 -0.00204 3.13648 D41 -0.81348 0.00000 0.00000 -0.00234 -0.00234 -0.81582 D42 1.12675 0.00007 0.00000 -0.00034 -0.00034 1.12641 D43 0.00463 -0.00003 0.00000 -0.00372 -0.00372 0.00091 D44 -2.96587 -0.00007 0.00000 -0.00322 -0.00322 -2.96909 D45 2.97323 0.00003 0.00000 -0.00212 -0.00212 2.97111 D46 0.00272 -0.00001 0.00000 -0.00162 -0.00162 0.00111 D47 0.61293 0.00000 0.00000 0.00260 0.00260 0.61553 D48 -2.95037 -0.00006 0.00000 -0.00178 -0.00178 -2.95215 D49 -1.15925 -0.00012 0.00000 0.00016 0.00016 -1.15909 D50 -2.70162 0.00005 0.00000 0.00213 0.00213 -2.69949 D51 0.01827 -0.00002 0.00000 -0.00225 -0.00225 0.01602 D52 1.80939 -0.00008 0.00000 -0.00031 -0.00031 1.80908 D53 -1.09874 0.00006 0.00000 -0.00214 -0.00214 -1.10087 D54 2.85467 -0.00001 0.00000 -0.00300 -0.00300 2.85166 D55 0.91348 -0.00006 0.00000 -0.00384 -0.00384 0.90964 D56 1.02031 -0.00002 0.00000 -0.00177 -0.00176 1.01855 D57 -1.30947 -0.00010 0.00000 -0.00263 -0.00263 -1.31210 D58 3.03253 -0.00015 0.00000 -0.00346 -0.00347 3.02906 D59 -3.13113 0.00005 0.00000 -0.00179 -0.00179 -3.13292 D60 0.82227 -0.00003 0.00000 -0.00265 -0.00265 0.81962 D61 -1.11891 -0.00008 0.00000 -0.00349 -0.00349 -1.12240 D62 -0.00325 -0.00003 0.00000 0.00123 0.00123 -0.00202 D63 1.79410 -0.00004 0.00000 0.00564 0.00564 1.79974 D64 -1.93747 -0.00004 0.00000 0.00238 0.00238 -1.93510 D65 -1.81746 0.00003 0.00000 0.00387 0.00387 -1.81359 D66 -0.02010 0.00003 0.00000 0.00828 0.00828 -0.01182 D67 2.53150 0.00003 0.00000 0.00502 0.00502 2.53652 D68 1.93407 0.00004 0.00000 -0.00321 -0.00321 1.93086 D69 -2.55176 0.00004 0.00000 0.00120 0.00120 -2.55056 D70 -0.00015 0.00004 0.00000 -0.00206 -0.00206 -0.00221 D71 1.95165 -0.00007 0.00000 0.00749 0.00749 1.95914 D72 -0.04398 0.00004 0.00000 0.01037 0.01037 -0.03361 D73 -2.70983 0.00001 0.00000 0.00541 0.00540 -2.70443 D74 -1.94796 0.00006 0.00000 -0.00618 -0.00617 -1.95413 D75 0.04420 -0.00010 0.00000 -0.00708 -0.00708 0.03712 D76 2.72570 -0.00007 0.00000 -0.00969 -0.00969 2.71601 D77 1.97437 0.00010 0.00000 0.01295 0.01294 1.98731 D78 -2.09806 0.00002 0.00000 0.01274 0.01275 -2.08531 D79 -0.06976 0.00010 0.00000 0.01314 0.01314 -0.05662 D80 -1.97390 -0.00010 0.00000 -0.01488 -0.01487 -1.98877 D81 2.09791 -0.00003 0.00000 -0.01424 -0.01424 2.08367 D82 0.06968 -0.00008 0.00000 -0.01437 -0.01438 0.05530 Item Value Threshold Converged? Maximum Force 0.001345 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.026669 0.001800 NO RMS Displacement 0.004392 0.001200 NO Predicted change in Energy=-1.215708D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753682 -0.792924 1.414624 2 6 0 -0.734077 0.747585 1.447013 3 6 0 -1.091426 1.364324 0.118580 4 6 0 -2.013855 0.741812 -0.715301 5 6 0 -2.031723 -0.664105 -0.744908 6 6 0 -1.126612 -1.344435 0.062358 7 1 0 0.226392 -1.202163 1.732244 8 1 0 -1.462469 1.112966 2.200817 9 1 0 -0.917440 2.437906 0.051722 10 1 0 -2.588138 1.309730 -1.440315 11 1 0 -2.619117 -1.186069 -1.493614 12 1 0 -0.977221 -2.417654 -0.050838 13 1 0 -1.491793 -1.170668 2.152875 14 1 0 0.256121 1.118003 1.780655 15 6 0 0.641820 0.715345 -0.957381 16 6 0 0.626175 -0.685591 -0.990521 17 6 0 2.340737 -0.037757 0.413279 18 1 0 0.408345 1.450924 -1.703612 19 1 0 0.368368 -1.381623 -1.765698 20 1 0 2.177835 -0.062879 1.498403 21 1 0 3.388829 -0.041119 0.085363 22 8 0 1.674705 -1.181337 -0.185217 23 8 0 1.699674 1.148021 -0.127187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540975 0.000000 3 C 2.539197 1.507581 0.000000 4 C 2.912050 2.512662 1.390595 0.000000 5 C 2.512680 2.912262 2.396726 1.406342 0.000000 6 C 1.507271 2.539273 2.709572 2.396744 1.390595 7 H 1.108560 2.192117 3.305664 3.845546 3.394830 8 H 2.180113 1.110080 2.129921 2.990907 3.487022 9 H 3.510354 2.199464 1.089641 2.160366 3.390975 10 H 3.992125 3.477099 2.161777 1.085346 2.165459 11 H 3.477393 3.992454 3.381940 2.165373 1.085375 12 H 2.199385 3.510187 3.787493 3.390921 2.160704 13 H 1.110186 2.179924 3.274879 3.486626 2.990866 14 H 2.192105 1.108611 2.153845 3.394718 3.845596 15 C 3.138265 2.770423 2.140796 2.666817 3.015934 16 C 2.774932 3.137810 2.895240 3.013799 2.669309 17 C 3.338922 3.337642 3.719197 4.565511 4.566412 18 H 4.013547 3.424362 2.361609 2.710471 3.368441 19 H 3.423450 4.008794 3.636170 3.359658 2.705048 20 H 3.022214 3.023033 3.824773 4.808147 4.807733 21 H 4.415037 4.412993 4.695643 5.517522 5.519044 22 O 2.933841 3.491010 3.771494 4.193444 3.783965 23 O 3.487607 2.926021 2.810236 3.781690 4.193888 6 7 8 9 10 6 C 0.000000 7 H 2.153922 0.000000 8 H 3.274848 2.903728 0.000000 9 H 3.788135 4.169245 2.582853 0.000000 10 H 3.382111 4.929129 3.816241 2.508025 0.000000 11 H 2.161874 4.301551 4.502468 4.291499 2.496560 12 H 1.089463 2.470928 4.215530 4.857010 4.291746 13 H 2.129276 1.769204 2.284325 4.215036 4.501706 14 H 3.305768 2.320862 1.769212 2.471557 4.301304 15 C 2.899985 3.329188 3.815802 2.533140 3.319510 16 C 2.148230 2.800021 4.216856 3.636654 3.809912 17 C 3.721970 2.750630 4.357044 4.107961 5.435563 18 H 3.645378 4.344777 4.342664 2.411024 3.011341 19 H 2.361808 3.505418 5.030724 4.420986 4.011257 20 H 3.824132 2.271735 3.889448 4.234092 5.764947 21 H 4.699827 3.749833 5.416840 4.968969 6.314794 22 O 2.816962 2.403060 4.560575 4.458057 5.094361 23 O 3.773083 3.339372 3.926828 2.923199 4.487291 11 12 13 14 15 11 H 0.000000 12 H 2.508829 0.000000 13 H 3.816803 2.583817 0.000000 14 H 4.929156 4.168497 2.903750 0.000000 15 C 3.812693 3.641262 4.216994 2.794233 0.000000 16 C 3.321972 2.540457 3.821260 3.327057 1.401415 17 C 5.436452 4.109520 4.358666 2.747931 2.309153 18 H 4.020368 4.429148 5.035451 3.503445 1.073522 19 H 3.006217 2.413444 4.342801 4.340202 2.263941 20 H 5.764067 4.230778 3.888663 2.273133 2.999308 21 H 6.316605 4.972812 5.419498 3.745857 3.034075 22 O 4.488745 2.929035 3.936178 3.341257 2.293576 23 O 5.095788 4.459330 4.556365 2.392615 1.412616 16 17 18 19 20 16 C 0.000000 17 C 2.308694 0.000000 18 H 2.262885 3.229789 0.000000 19 H 1.073231 3.231742 2.833510 0.000000 20 H 2.998359 1.097571 3.959241 3.958233 0.000000 21 H 3.033996 1.098197 3.782844 3.787686 1.861092 22 O 1.411982 1.452436 3.292111 2.060231 2.082946 23 O 2.293443 1.452286 2.060193 3.294874 2.082657 21 22 23 21 H 0.000000 22 O 2.076423 0.000000 23 O 2.076651 2.330215 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704635 -0.768940 1.435585 2 6 0 -0.702352 0.772031 1.433231 3 6 0 -1.091704 1.354655 0.098407 4 6 0 -2.022304 0.703220 -0.703697 5 6 0 -2.024364 -0.703119 -0.701597 6 6 0 -1.096417 -1.354908 0.103288 7 1 0 0.285920 -1.159908 1.743563 8 1 0 -1.420681 1.146103 2.192409 9 1 0 -0.931506 2.428342 0.004327 10 1 0 -2.616652 1.248193 -1.430148 11 1 0 -2.619583 -1.248363 -1.427174 12 1 0 -0.936698 -2.428660 0.011235 13 1 0 -1.424325 -1.138216 2.195975 14 1 0 0.289552 1.160948 1.739644 15 6 0 0.628492 0.701087 -0.995568 16 6 0 0.628531 -0.700327 -0.997153 17 6 0 2.361464 -0.001863 0.359002 18 1 0 0.372520 1.417013 -1.753445 19 1 0 0.364347 -1.416485 -1.751573 20 1 0 2.219245 -0.004370 1.447316 21 1 0 3.403190 -0.000856 0.011377 22 8 0 1.697677 -1.166026 -0.201072 23 8 0 1.696624 1.164182 -0.195490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999279 1.0978124 1.0231688 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 383.3609827542 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 0.001210 0.000001 -0.000872 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.543131825998E-02 A.U. after 15 cycles NFock= 14 Conv=0.32D-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 0.000006762 -0.000004596 0.000040131 2 6 0.000020063 -0.000014438 -0.000022372 3 6 0.000234197 0.000122695 0.000143712 4 6 -0.000223129 -0.000138697 -0.000171665 5 6 0.000071454 -0.000013894 0.000029545 6 6 0.000010502 0.000076970 -0.000094624 7 1 0.000012031 0.000015616 -0.000029304 8 1 -0.000010424 0.000003954 -0.000015845 9 1 -0.000023472 0.000026684 0.000021523 10 1 0.000010458 -0.000013398 -0.000012507 11 1 0.000004467 -0.000003103 0.000005374 12 1 -0.000035077 -0.000010104 -0.000005506 13 1 0.000014435 -0.000008614 0.000011556 14 1 -0.000002311 -0.000001558 0.000025109 15 6 -0.000093344 -0.000515803 0.000035180 16 6 -0.000043081 0.000484714 0.000083721 17 6 0.000002524 0.000010558 0.000033719 18 1 -0.000057769 -0.000004031 0.000032748 19 1 0.000075783 0.000016004 -0.000046958 20 1 -0.000001267 -0.000005009 -0.000002774 21 1 0.000003420 -0.000002968 0.000002220 22 8 -0.000081681 0.000001217 0.000032763 23 8 0.000105459 -0.000022200 -0.000095746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515803 RMS 0.000106428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000403187 RMS 0.000046295 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 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04606 0.00119 0.00238 0.00367 0.00458 Eigenvalues --- 0.01061 0.01316 0.01512 0.01736 0.02073 Eigenvalues --- 0.02318 0.02377 0.02773 0.02997 0.03131 Eigenvalues --- 0.03303 0.03591 0.03820 0.04124 0.04200 Eigenvalues --- 0.04601 0.05597 0.05688 0.06085 0.06472 Eigenvalues --- 0.06661 0.06827 0.07015 0.07138 0.07699 Eigenvalues --- 0.08475 0.08641 0.09009 0.09111 0.10011 Eigenvalues --- 0.10079 0.10405 0.12295 0.14726 0.19825 Eigenvalues --- 0.23596 0.24142 0.24287 0.25131 0.25236 Eigenvalues --- 0.25273 0.25877 0.26194 0.26322 0.26576 Eigenvalues --- 0.26892 0.27463 0.28842 0.31570 0.31996 Eigenvalues --- 0.32228 0.33328 0.33900 0.34860 0.36614 Eigenvalues --- 0.43261 0.46911 0.61898 Eigenvectors required to have negative eigenvalues: R10 R16 D67 D73 D69 1 0.54625 0.53239 0.18957 -0.16608 -0.15386 D65 D29 D76 D28 R17 1 0.14775 0.14036 0.13654 0.13485 -0.12599 RFO step: Lambda0=7.781667134D-09 Lambda=-4.59298566D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00237829 RMS(Int)= 0.00000521 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91202 -0.00001 0.00000 0.00005 0.00005 2.91207 R2 2.84833 0.00003 0.00000 0.00026 0.00026 2.84859 R3 2.09487 0.00000 0.00000 0.00018 0.00018 2.09505 R4 2.09795 0.00000 0.00000 -0.00017 -0.00017 2.09777 R5 2.84892 -0.00001 0.00000 -0.00023 -0.00023 2.84869 R6 2.09775 0.00000 0.00000 0.00008 0.00008 2.09782 R7 2.09497 0.00000 0.00000 -0.00007 -0.00007 2.09490 R8 2.62784 0.00024 0.00000 0.00071 0.00071 2.62855 R9 2.05912 0.00002 0.00000 -0.00014 -0.00014 2.05898 R10 4.04552 -0.00003 0.00000 0.00466 0.00466 4.05018 R11 2.65760 -0.00008 0.00000 0.00003 0.00003 2.65763 R12 2.05101 0.00000 0.00000 -0.00004 -0.00004 2.05097 R13 2.62784 -0.00007 0.00000 -0.00019 -0.00019 2.62765 R14 2.05106 0.00000 0.00000 -0.00001 -0.00001 2.05106 R15 2.05879 0.00001 0.00000 0.00015 0.00015 2.05893 R16 4.05957 -0.00005 0.00000 -0.00605 -0.00605 4.05352 R17 2.64829 -0.00040 0.00000 -0.00199 -0.00199 2.64630 R18 2.02866 -0.00001 0.00000 -0.00004 -0.00004 2.02862 R19 2.66946 0.00005 0.00000 -0.00023 -0.00023 2.66923 R20 2.02811 0.00001 0.00000 0.00025 0.00025 2.02837 R21 2.66826 -0.00001 0.00000 0.00080 0.00080 2.66906 R22 2.07411 0.00000 0.00000 -0.00008 -0.00008 2.07402 R23 2.07529 0.00000 0.00000 0.00004 0.00004 2.07533 R24 2.74471 -0.00005 0.00000 -0.00001 -0.00001 2.74470 R25 2.74442 -0.00005 0.00000 0.00009 0.00009 2.74451 A1 1.96903 -0.00001 0.00000 -0.00016 -0.00016 1.96888 A2 1.93027 -0.00001 0.00000 -0.00029 -0.00030 1.92997 A3 1.91201 0.00001 0.00000 0.00043 0.00043 1.91244 A4 1.91848 0.00000 0.00000 -0.00057 -0.00057 1.91791 A5 1.88346 0.00000 0.00000 0.00055 0.00055 1.88401 A6 1.84591 0.00000 0.00000 0.00008 0.00008 1.84600 A7 1.96864 -0.00002 0.00000 0.00011 0.00011 1.96875 A8 1.91237 0.00002 0.00000 -0.00004 -0.00003 1.91234 A9 1.93020 0.00000 0.00000 -0.00015 -0.00015 1.93005 A10 1.88407 0.00000 0.00000 -0.00037 -0.00037 1.88371 A11 1.91795 0.00001 0.00000 0.00037 0.00037 1.91831 A12 1.84599 0.00000 0.00000 0.00006 0.00006 1.84605 A13 2.09728 0.00002 0.00000 -0.00020 -0.00020 2.09709 A14 2.00345 -0.00001 0.00000 0.00072 0.00072 2.00417 A15 1.69809 -0.00004 0.00000 0.00029 0.00029 1.69838 A16 2.10619 -0.00001 0.00000 0.00015 0.00015 2.10634 A17 1.67092 -0.00002 0.00000 -0.00192 -0.00192 1.66900 A18 1.70981 0.00005 0.00000 0.00007 0.00007 1.70988 A19 2.05847 -0.00006 0.00000 -0.00016 -0.00016 2.05831 A20 2.11451 0.00004 0.00000 0.00006 0.00006 2.11457 A21 2.09707 0.00002 0.00000 0.00003 0.00003 2.09710 A22 2.05850 0.00003 0.00000 0.00002 0.00002 2.05852 A23 2.09689 -0.00001 0.00000 -0.00002 -0.00002 2.09687 A24 2.11463 -0.00002 0.00000 -0.00006 -0.00006 2.11457 A25 2.09769 0.00005 0.00000 0.00012 0.00012 2.09780 A26 2.00395 0.00000 0.00000 -0.00023 -0.00023 2.00371 A27 1.69675 -0.00005 0.00000 -0.00050 -0.00050 1.69625 A28 2.10700 -0.00005 0.00000 -0.00058 -0.00058 2.10642 A29 1.66745 0.00002 0.00000 0.00197 0.00197 1.66942 A30 1.71056 0.00003 0.00000 0.00017 0.00017 1.71073 A31 1.88167 0.00005 0.00000 -0.00019 -0.00019 1.88148 A32 1.53636 -0.00003 0.00000 -0.00244 -0.00244 1.53392 A33 1.79063 -0.00002 0.00000 -0.00039 -0.00039 1.79024 A34 2.29977 -0.00002 0.00000 0.00085 0.00085 2.30062 A35 1.90546 0.00002 0.00000 0.00063 0.00063 1.90609 A36 1.94069 -0.00001 0.00000 0.00024 0.00023 1.94092 A37 1.87980 0.00004 0.00000 0.00081 0.00080 1.88060 A38 1.52989 0.00000 0.00000 0.00317 0.00317 1.53306 A39 1.79127 -0.00005 0.00000 -0.00099 -0.00098 1.79029 A40 2.30242 -0.00002 0.00000 -0.00107 -0.00108 2.30134 A41 1.90625 0.00005 0.00000 -0.00004 -0.00004 1.90621 A42 1.94188 -0.00002 0.00000 -0.00078 -0.00078 1.94110 A43 2.02282 0.00000 0.00000 0.00000 0.00000 2.02282 A44 1.89791 0.00003 0.00000 -0.00009 -0.00009 1.89782 A45 1.89769 0.00003 0.00000 0.00034 0.00034 1.89803 A46 1.88829 0.00000 0.00000 0.00025 0.00025 1.88854 A47 1.88878 0.00002 0.00000 -0.00029 -0.00029 1.88849 A48 1.86200 -0.00009 0.00000 -0.00023 -0.00023 1.86176 A49 1.87455 0.00002 0.00000 -0.00008 -0.00009 1.87446 A50 1.87463 0.00001 0.00000 -0.00016 -0.00016 1.87448 D1 -0.00063 -0.00001 0.00000 -0.00159 -0.00159 -0.00222 D2 2.09860 -0.00001 0.00000 -0.00200 -0.00200 2.09660 D3 -2.15635 -0.00001 0.00000 -0.00204 -0.00204 -2.15839 D4 2.15611 -0.00002 0.00000 -0.00267 -0.00267 2.15344 D5 -2.02784 -0.00002 0.00000 -0.00308 -0.00308 -2.03092 D6 0.00040 -0.00002 0.00000 -0.00312 -0.00312 -0.00272 D7 -2.09910 -0.00001 0.00000 -0.00248 -0.00248 -2.10159 D8 0.00013 -0.00001 0.00000 -0.00289 -0.00289 -0.00276 D9 2.02837 -0.00001 0.00000 -0.00293 -0.00293 2.02544 D10 -0.58645 -0.00001 0.00000 0.00070 0.00070 -0.58574 D11 2.95735 0.00000 0.00000 0.00264 0.00264 2.95999 D12 1.17164 -0.00001 0.00000 0.00276 0.00275 1.17439 D13 -2.74971 0.00000 0.00000 0.00163 0.00163 -2.74808 D14 0.79410 0.00001 0.00000 0.00356 0.00356 0.79766 D15 -0.99162 0.00001 0.00000 0.00368 0.00368 -0.98794 D16 1.52833 0.00000 0.00000 0.00153 0.00153 1.52985 D17 -1.21106 0.00001 0.00000 0.00346 0.00346 -1.20759 D18 -2.99677 0.00000 0.00000 0.00358 0.00358 -2.99319 D19 0.58786 -0.00001 0.00000 0.00119 0.00119 0.58905 D20 -2.96048 0.00000 0.00000 0.00294 0.00294 -2.95754 D21 -1.17506 0.00004 0.00000 0.00333 0.00333 -1.17173 D22 -1.52754 -0.00002 0.00000 0.00141 0.00141 -1.52613 D23 1.20730 -0.00001 0.00000 0.00316 0.00316 1.21047 D24 2.99272 0.00003 0.00000 0.00355 0.00356 2.99628 D25 2.75035 -0.00002 0.00000 0.00135 0.00135 2.75170 D26 -0.79800 -0.00001 0.00000 0.00310 0.00310 -0.79490 D27 0.98743 0.00003 0.00000 0.00349 0.00349 0.99092 D28 -0.61721 0.00000 0.00000 0.00024 0.00024 -0.61697 D29 2.69757 0.00002 0.00000 0.00072 0.00072 2.69829 D30 2.95519 -0.00001 0.00000 -0.00174 -0.00174 2.95345 D31 -0.01321 0.00001 0.00000 -0.00126 -0.00126 -0.01447 D32 1.16103 -0.00006 0.00000 -0.00064 -0.00064 1.16039 D33 -1.80737 -0.00003 0.00000 -0.00016 -0.00016 -1.80753 D34 1.10482 0.00001 0.00000 -0.00356 -0.00356 1.10126 D35 -2.84749 0.00000 0.00000 -0.00368 -0.00368 -2.85117 D36 -0.90525 -0.00002 0.00000 -0.00401 -0.00401 -0.90926 D37 -1.01518 0.00001 0.00000 -0.00301 -0.00300 -1.01819 D38 1.31570 0.00000 0.00000 -0.00313 -0.00313 1.31257 D39 -3.02525 -0.00002 0.00000 -0.00346 -0.00346 -3.02871 D40 3.13648 0.00001 0.00000 -0.00273 -0.00273 3.13375 D41 -0.81582 0.00000 0.00000 -0.00286 -0.00286 -0.81868 D42 1.12641 -0.00002 0.00000 -0.00319 -0.00319 1.12322 D43 0.00091 0.00000 0.00000 -0.00114 -0.00114 -0.00023 D44 -2.96909 0.00001 0.00000 -0.00073 -0.00073 -2.96982 D45 2.97111 -0.00002 0.00000 -0.00162 -0.00162 2.96949 D46 0.00111 -0.00001 0.00000 -0.00121 -0.00121 -0.00010 D47 0.61553 0.00000 0.00000 0.00072 0.00072 0.61624 D48 -2.95215 0.00000 0.00000 -0.00124 -0.00124 -2.95339 D49 -1.15909 0.00003 0.00000 0.00006 0.00006 -1.15903 D50 -2.69949 -0.00001 0.00000 0.00031 0.00031 -2.69918 D51 0.01602 -0.00001 0.00000 -0.00165 -0.00165 0.01437 D52 1.80908 0.00002 0.00000 -0.00035 -0.00035 1.80873 D53 -1.10087 -0.00003 0.00000 -0.00350 -0.00350 -1.10437 D54 2.85166 -0.00001 0.00000 -0.00381 -0.00381 2.84785 D55 0.90964 0.00002 0.00000 -0.00367 -0.00367 0.90597 D56 1.01855 0.00002 0.00000 -0.00306 -0.00306 1.01549 D57 -1.31210 0.00004 0.00000 -0.00337 -0.00338 -1.31548 D58 3.02906 0.00007 0.00000 -0.00324 -0.00324 3.02582 D59 -3.13292 -0.00002 0.00000 -0.00318 -0.00318 -3.13610 D60 0.81962 0.00000 0.00000 -0.00349 -0.00350 0.81613 D61 -1.12240 0.00003 0.00000 -0.00336 -0.00336 -1.12576 D62 -0.00202 0.00001 0.00000 0.00359 0.00359 0.00157 D63 1.79974 0.00004 0.00000 0.00840 0.00840 1.80814 D64 -1.93510 0.00004 0.00000 0.00436 0.00435 -1.93074 D65 -1.81359 0.00001 0.00000 0.00684 0.00684 -1.80674 D66 -0.01182 0.00003 0.00000 0.01165 0.01165 -0.00017 D67 2.53652 0.00003 0.00000 0.00761 0.00761 2.54413 D68 1.93086 0.00003 0.00000 0.00334 0.00334 1.93421 D69 -2.55056 0.00005 0.00000 0.00815 0.00815 -2.54241 D70 -0.00221 0.00005 0.00000 0.00411 0.00411 0.00189 D71 1.95914 0.00000 0.00000 -0.00236 -0.00236 1.95678 D72 -0.03361 -0.00005 0.00000 -0.00221 -0.00221 -0.03582 D73 -2.70443 -0.00003 0.00000 -0.00514 -0.00514 -2.70957 D74 -1.95413 -0.00006 0.00000 -0.00473 -0.00473 -1.95886 D75 0.03712 -0.00002 0.00000 -0.00431 -0.00431 0.03281 D76 2.71601 -0.00003 0.00000 -0.00763 -0.00763 2.70838 D77 1.98731 -0.00001 0.00000 0.00313 0.00312 1.99044 D78 -2.08531 0.00001 0.00000 0.00324 0.00324 -2.08207 D79 -0.05662 0.00000 0.00000 0.00290 0.00290 -0.05372 D80 -1.98877 0.00003 0.00000 -0.00040 -0.00040 -1.98917 D81 2.08367 0.00000 0.00000 -0.00043 -0.00043 2.08323 D82 0.05530 0.00003 0.00000 -0.00045 -0.00045 0.05485 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.011416 0.001800 NO RMS Displacement 0.002378 0.001200 NO Predicted change in Energy=-2.292445D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753003 -0.793387 1.413668 2 6 0 -0.734818 0.747124 1.447902 3 6 0 -1.091465 1.365220 0.120047 4 6 0 -2.013927 0.743345 -0.714897 5 6 0 -2.031936 -0.662566 -0.745352 6 6 0 -1.126388 -1.343448 0.060786 7 1 0 0.228216 -1.201802 1.729137 8 1 0 -1.464571 1.110940 2.201206 9 1 0 -0.915930 2.438464 0.053042 10 1 0 -2.587460 1.311779 -1.440068 11 1 0 -2.619609 -1.183999 -1.494205 12 1 0 -0.978449 -2.416897 -0.052889 13 1 0 -1.489426 -1.173155 2.152428 14 1 0 0.254613 1.117861 1.783332 15 6 0 0.641735 0.712744 -0.958783 16 6 0 0.625545 -0.687206 -0.988607 17 6 0 2.340725 -0.036536 0.413553 18 1 0 0.404911 1.447329 -1.704907 19 1 0 0.372225 -1.384187 -1.764597 20 1 0 2.179261 -0.056905 1.498946 21 1 0 3.388388 -0.042605 0.084237 22 8 0 1.672104 -1.181600 -0.179176 23 8 0 1.700704 1.147781 -0.131460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540999 0.000000 3 C 2.539212 1.507461 0.000000 4 C 2.912433 2.512734 1.390969 0.000000 5 C 2.512798 2.912062 2.396939 1.406357 0.000000 6 C 1.507406 2.539273 2.709541 2.396688 1.390495 7 H 1.108655 2.191994 3.304592 3.845011 3.394431 8 H 2.180139 1.110121 2.129574 2.990079 3.485604 9 H 3.510372 2.199789 1.089567 2.160730 3.391061 10 H 3.992589 3.477282 2.162133 1.085325 2.165474 11 H 3.477431 3.992201 3.382241 2.165370 1.085372 12 H 2.199408 3.510378 3.787754 3.390811 2.160328 13 H 1.110094 2.180197 3.276018 3.488500 2.992014 14 H 2.191989 1.108573 2.153980 3.395244 3.846099 15 C 3.137236 2.772763 2.143264 2.667012 3.014224 16 C 2.771749 3.137589 2.896496 3.014665 2.668705 17 C 3.338295 3.338108 3.719005 4.565590 4.566743 18 H 4.010871 3.424832 2.361428 2.706749 3.363128 19 H 3.422945 4.011007 3.640537 3.364815 2.709167 20 H 3.024542 3.023396 3.823801 4.808776 4.810185 21 H 4.413863 4.414078 4.695991 5.517367 5.518377 22 O 2.927287 3.487210 3.770032 4.192760 3.782839 23 O 3.489447 2.930304 2.811894 3.781858 4.193665 6 7 8 9 10 6 C 0.000000 7 H 2.153698 0.000000 8 H 3.274109 2.904678 0.000000 9 H 3.787771 4.167722 2.584170 0.000000 10 H 3.381941 4.928487 3.815769 2.508547 0.000000 11 H 2.161743 4.301205 4.500769 4.291706 2.496572 12 H 1.089541 2.471460 4.214604 4.856919 4.291411 13 H 2.129733 1.769263 2.284751 4.216647 4.504065 14 H 3.306414 2.320446 1.769254 2.471451 4.301778 15 C 2.897189 3.325868 3.818457 2.535393 3.319364 16 C 2.145028 2.794425 4.216256 3.637443 3.810927 17 C 3.722007 2.747963 4.358060 4.106263 5.435152 18 H 3.640190 4.340711 4.343482 2.411919 3.007125 19 H 2.362101 3.501454 5.032601 4.424456 4.016627 20 H 3.827638 2.273841 3.890314 4.230569 5.764784 21 H 4.698504 3.746481 5.418804 4.968282 6.314161 22 O 2.813420 2.393090 4.556390 4.456087 5.094181 23 O 3.773014 3.339249 3.932131 2.923470 4.486391 11 12 13 14 15 11 H 0.000000 12 H 2.508154 0.000000 13 H 3.817770 2.582908 0.000000 14 H 4.929702 4.169731 2.902871 0.000000 15 C 3.810601 3.638721 4.216408 2.798781 0.000000 16 C 3.321665 2.537753 3.817767 3.328589 1.400362 17 C 5.437015 4.111034 4.357253 2.749689 2.308960 18 H 4.014475 4.424375 5.033337 3.506985 1.073500 19 H 3.010691 2.412624 4.342046 4.343026 2.262540 20 H 5.767014 4.236612 3.890028 2.272712 2.999463 21 H 6.315876 4.972457 5.417438 3.748887 3.033570 22 O 4.488665 2.927001 3.928323 3.338898 2.293031 23 O 5.095035 4.459929 4.558489 2.399688 1.412493 16 17 18 19 20 16 C 0.000000 17 C 2.308954 0.000000 18 H 2.262301 3.230651 0.000000 19 H 1.073365 3.230401 2.832334 0.000000 20 H 2.999872 1.097526 3.959256 3.959516 0.000000 21 H 3.033119 1.098218 3.784451 3.783552 1.861073 22 O 1.412406 1.452431 3.293161 2.060167 2.082844 23 O 2.293000 1.452333 2.060229 3.292849 2.082909 21 22 23 21 H 0.000000 22 O 2.076614 0.000000 23 O 2.076492 2.330046 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703026 -0.774215 1.432238 2 6 0 -0.702644 0.766777 1.436636 3 6 0 -1.091959 1.354872 0.104338 4 6 0 -2.022681 0.706285 -0.700576 5 6 0 -2.024428 -0.700067 -0.703775 6 6 0 -1.095561 -1.354658 0.097593 7 1 0 0.288860 -1.165028 1.736444 8 1 0 -1.422184 1.136613 2.196801 9 1 0 -0.930603 2.428584 0.013434 10 1 0 -2.616725 1.253879 -1.425271 11 1 0 -2.620006 -1.242684 -1.431020 12 1 0 -0.936973 -2.428317 0.001639 13 1 0 -1.420606 -1.148134 2.192219 14 1 0 0.288501 1.155399 1.745731 15 6 0 0.628015 0.701798 -0.995100 16 6 0 0.628027 -0.698561 -0.997817 17 6 0 2.361754 -0.001004 0.358234 18 1 0 0.368205 1.419004 -1.750425 19 1 0 0.368303 -1.413326 -1.755292 20 1 0 2.221300 -0.002232 1.446736 21 1 0 3.402934 -0.001285 0.008913 22 8 0 1.695699 -1.165012 -0.199449 23 8 0 1.697303 1.165032 -0.196868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9002637 1.0980544 1.0233956 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 383.3820136358 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 -0.001355 -0.000132 -0.000048 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.543212779695E-02 A.U. after 12 cycles NFock= 11 Conv=0.87D-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 0.000018946 0.000007633 0.000022818 2 6 0.000017557 0.000001074 -0.000030632 3 6 -0.000103060 -0.000123538 -0.000189333 4 6 0.000099729 0.000021839 0.000116915 5 6 -0.000081604 0.000172857 -0.000137973 6 6 0.000116219 -0.000071390 0.000097046 7 1 -0.000012167 -0.000007224 0.000020988 8 1 0.000000747 -0.000000368 0.000000686 9 1 -0.000036019 0.000003246 0.000046301 10 1 0.000002086 -0.000001970 0.000011285 11 1 -0.000005748 0.000001654 0.000006157 12 1 -0.000008671 -0.000023871 0.000008070 13 1 -0.000005823 0.000007887 -0.000005518 14 1 -0.000001483 0.000000948 -0.000008541 15 6 -0.000000664 0.000517951 0.000020265 16 6 -0.000075475 -0.000508234 0.000057756 17 6 -0.000010358 -0.000010714 -0.000011236 18 1 0.000018769 0.000022973 0.000002371 19 1 -0.000036075 -0.000035079 -0.000004713 20 1 -0.000013840 0.000000082 0.000000022 21 1 0.000003585 0.000003019 0.000013412 22 8 0.000085028 -0.000003814 -0.000048454 23 8 0.000028321 0.000025038 0.000012309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517951 RMS 0.000102730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000426496 RMS 0.000045695 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 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04647 0.00122 0.00196 0.00370 0.00462 Eigenvalues --- 0.01060 0.01303 0.01490 0.01740 0.02073 Eigenvalues --- 0.02319 0.02382 0.02765 0.02997 0.03130 Eigenvalues --- 0.03304 0.03590 0.03797 0.04126 0.04198 Eigenvalues --- 0.04601 0.05601 0.05689 0.06087 0.06472 Eigenvalues --- 0.06663 0.06827 0.07015 0.07147 0.07702 Eigenvalues --- 0.08477 0.08643 0.09009 0.09113 0.10012 Eigenvalues --- 0.10080 0.10405 0.12299 0.14725 0.19902 Eigenvalues --- 0.23600 0.24144 0.24289 0.25132 0.25236 Eigenvalues --- 0.25274 0.25876 0.26194 0.26322 0.26582 Eigenvalues --- 0.26892 0.27465 0.28841 0.31570 0.31995 Eigenvalues --- 0.32255 0.33334 0.33976 0.34897 0.36766 Eigenvalues --- 0.43269 0.46981 0.61923 Eigenvectors required to have negative eigenvalues: R16 R10 D67 D69 D73 1 0.54019 0.53852 0.17892 -0.16402 -0.16036 D76 D29 D65 D28 D63 1 0.14840 0.14088 0.13877 0.13393 -0.13270 RFO step: Lambda0=1.508984277D-07 Lambda=-1.87653344D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117285 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91207 0.00000 0.00000 -0.00007 -0.00007 2.91199 R2 2.84859 0.00001 0.00000 0.00001 0.00001 2.84859 R3 2.09505 0.00000 0.00000 -0.00009 -0.00009 2.09496 R4 2.09777 0.00000 0.00000 0.00006 0.00006 2.09783 R5 2.84869 0.00000 0.00000 -0.00006 -0.00006 2.84862 R6 2.09782 0.00000 0.00000 0.00003 0.00003 2.09786 R7 2.09490 0.00000 0.00000 0.00002 0.00002 2.09492 R8 2.62855 -0.00014 0.00000 -0.00070 -0.00070 2.62785 R9 2.05898 -0.00001 0.00000 -0.00002 -0.00002 2.05897 R10 4.05018 -0.00002 0.00000 0.00250 0.00250 4.05268 R11 2.65763 -0.00003 0.00000 -0.00003 -0.00002 2.65760 R12 2.05097 -0.00001 0.00000 0.00005 0.00005 2.05102 R13 2.62765 0.00018 0.00000 0.00040 0.00040 2.62805 R14 2.05106 0.00000 0.00000 -0.00005 -0.00005 2.05101 R15 2.05893 0.00002 0.00000 0.00006 0.00006 2.05900 R16 4.05352 -0.00004 0.00000 -0.00159 -0.00159 4.05193 R17 2.64630 0.00043 0.00000 0.00106 0.00106 2.64736 R18 2.02862 0.00001 0.00000 -0.00019 -0.00019 2.02843 R19 2.66923 0.00001 0.00000 -0.00028 -0.00028 2.66894 R20 2.02837 0.00003 0.00000 0.00009 0.00009 2.02846 R21 2.66906 0.00001 0.00000 0.00000 0.00000 2.66906 R22 2.07402 0.00000 0.00000 0.00006 0.00006 2.07408 R23 2.07533 0.00000 0.00000 -0.00005 -0.00005 2.07528 R24 2.74470 0.00004 0.00000 -0.00009 -0.00009 2.74460 R25 2.74451 0.00005 0.00000 0.00011 0.00011 2.74462 A1 1.96888 -0.00002 0.00000 -0.00003 -0.00003 1.96885 A2 1.92997 0.00003 0.00000 0.00018 0.00018 1.93016 A3 1.91244 -0.00001 0.00000 -0.00013 -0.00013 1.91232 A4 1.91791 0.00001 0.00000 0.00027 0.00027 1.91818 A5 1.88401 0.00001 0.00000 -0.00020 -0.00020 1.88381 A6 1.84600 -0.00001 0.00000 -0.00012 -0.00012 1.84588 A7 1.96875 0.00005 0.00000 0.00010 0.00010 1.96886 A8 1.91234 -0.00003 0.00000 -0.00012 -0.00012 1.91222 A9 1.93005 0.00000 0.00000 0.00014 0.00014 1.93019 A10 1.88371 -0.00002 0.00000 -0.00003 -0.00003 1.88367 A11 1.91831 -0.00001 0.00000 -0.00004 -0.00004 1.91827 A12 1.84605 0.00001 0.00000 -0.00006 -0.00006 1.84598 A13 2.09709 0.00000 0.00000 0.00048 0.00048 2.09757 A14 2.00417 -0.00002 0.00000 -0.00043 -0.00043 2.00374 A15 1.69838 0.00001 0.00000 -0.00103 -0.00103 1.69735 A16 2.10634 0.00001 0.00000 0.00017 0.00017 2.10651 A17 1.66900 0.00003 0.00000 -0.00010 -0.00010 1.66890 A18 1.70988 -0.00001 0.00000 0.00059 0.00059 1.71047 A19 2.05831 0.00004 0.00000 0.00017 0.00017 2.05847 A20 2.11457 -0.00003 0.00000 0.00000 0.00000 2.11456 A21 2.09710 -0.00001 0.00000 -0.00013 -0.00013 2.09697 A22 2.05852 -0.00001 0.00000 -0.00005 -0.00005 2.05847 A23 2.09687 0.00001 0.00000 0.00011 0.00011 2.09698 A24 2.11457 0.00001 0.00000 -0.00003 -0.00003 2.11453 A25 2.09780 -0.00004 0.00000 -0.00018 -0.00018 2.09763 A26 2.00371 0.00000 0.00000 -0.00006 -0.00006 2.00365 A27 1.69625 0.00004 0.00000 0.00095 0.00095 1.69720 A28 2.10642 0.00003 0.00000 -0.00010 -0.00010 2.10632 A29 1.66942 -0.00002 0.00000 -0.00033 -0.00033 1.66909 A30 1.71073 -0.00002 0.00000 0.00023 0.00023 1.71096 A31 1.88148 -0.00006 0.00000 -0.00063 -0.00063 1.88086 A32 1.53392 0.00000 0.00000 -0.00097 -0.00097 1.53295 A33 1.79024 0.00007 0.00000 0.00083 0.00083 1.79107 A34 2.30062 0.00003 0.00000 0.00052 0.00052 2.30113 A35 1.90609 -0.00004 0.00000 -0.00007 -0.00007 1.90602 A36 1.94092 0.00001 0.00000 0.00012 0.00012 1.94105 A37 1.88060 -0.00003 0.00000 0.00031 0.00031 1.88091 A38 1.53306 0.00000 0.00000 -0.00001 -0.00001 1.53305 A39 1.79029 0.00006 0.00000 0.00086 0.00086 1.79115 A40 2.30134 0.00002 0.00000 -0.00018 -0.00018 2.30116 A41 1.90621 -0.00004 0.00000 -0.00029 -0.00029 1.90592 A42 1.94110 0.00001 0.00000 -0.00010 -0.00010 1.94099 A43 2.02282 0.00000 0.00000 0.00003 0.00003 2.02286 A44 1.89782 -0.00003 0.00000 0.00010 0.00010 1.89792 A45 1.89803 -0.00002 0.00000 -0.00015 -0.00015 1.89787 A46 1.88854 -0.00001 0.00000 -0.00004 -0.00004 1.88850 A47 1.88849 -0.00002 0.00000 0.00003 0.00003 1.88852 A48 1.86176 0.00009 0.00000 0.00003 0.00003 1.86179 A49 1.87446 0.00000 0.00000 0.00009 0.00009 1.87454 A50 1.87448 -0.00001 0.00000 0.00006 0.00006 1.87454 D1 -0.00222 0.00001 0.00000 0.00157 0.00157 -0.00065 D2 2.09660 0.00000 0.00000 0.00151 0.00151 2.09811 D3 -2.15839 -0.00001 0.00000 0.00145 0.00145 -2.15694 D4 2.15344 0.00003 0.00000 0.00204 0.00204 2.15548 D5 -2.03092 0.00001 0.00000 0.00198 0.00198 -2.02894 D6 -0.00272 0.00000 0.00000 0.00191 0.00191 -0.00080 D7 -2.10159 0.00002 0.00000 0.00193 0.00193 -2.09966 D8 -0.00276 0.00001 0.00000 0.00187 0.00187 -0.00089 D9 2.02544 0.00000 0.00000 0.00180 0.00180 2.02724 D10 -0.58574 0.00003 0.00000 -0.00075 -0.00075 -0.58649 D11 2.95999 0.00003 0.00000 0.00013 0.00013 2.96012 D12 1.17439 0.00002 0.00000 -0.00059 -0.00059 1.17380 D13 -2.74808 0.00001 0.00000 -0.00117 -0.00117 -2.74925 D14 0.79766 0.00000 0.00000 -0.00029 -0.00029 0.79737 D15 -0.98794 0.00000 0.00000 -0.00101 -0.00101 -0.98895 D16 1.52985 0.00001 0.00000 -0.00106 -0.00106 1.52879 D17 -1.20759 0.00000 0.00000 -0.00018 -0.00018 -1.20778 D18 -2.99319 0.00000 0.00000 -0.00091 -0.00091 -2.99410 D19 0.58905 0.00000 0.00000 -0.00161 -0.00161 0.58744 D20 -2.95754 -0.00003 0.00000 -0.00102 -0.00102 -2.95857 D21 -1.17173 -0.00004 0.00000 -0.00097 -0.00097 -1.17270 D22 -1.52613 0.00001 0.00000 -0.00150 -0.00150 -1.52763 D23 1.21047 -0.00001 0.00000 -0.00092 -0.00092 1.20955 D24 2.99628 -0.00002 0.00000 -0.00087 -0.00087 2.99541 D25 2.75170 0.00002 0.00000 -0.00139 -0.00139 2.75031 D26 -0.79490 0.00000 0.00000 -0.00080 -0.00080 -0.79569 D27 0.99092 -0.00002 0.00000 -0.00075 -0.00075 0.99017 D28 -0.61697 0.00001 0.00000 0.00087 0.00087 -0.61610 D29 2.69829 -0.00001 0.00000 0.00070 0.00070 2.69899 D30 2.95345 0.00004 0.00000 0.00039 0.00039 2.95384 D31 -0.01447 0.00002 0.00000 0.00021 0.00021 -0.01425 D32 1.16039 0.00004 0.00000 -0.00029 -0.00029 1.16010 D33 -1.80753 0.00002 0.00000 -0.00047 -0.00047 -1.80800 D34 1.10126 -0.00001 0.00000 0.00158 0.00158 1.10284 D35 -2.85117 0.00002 0.00000 0.00158 0.00158 -2.84959 D36 -0.90926 0.00003 0.00000 0.00153 0.00153 -0.90774 D37 -1.01819 -0.00001 0.00000 0.00130 0.00130 -1.01688 D38 1.31257 0.00001 0.00000 0.00130 0.00131 1.31388 D39 -3.02871 0.00002 0.00000 0.00125 0.00125 -3.02746 D40 3.13375 -0.00002 0.00000 0.00103 0.00103 3.13478 D41 -0.81868 0.00000 0.00000 0.00103 0.00103 -0.81765 D42 1.12322 0.00001 0.00000 0.00098 0.00098 1.12420 D43 -0.00023 0.00001 0.00000 -0.00008 -0.00008 -0.00032 D44 -2.96982 -0.00002 0.00000 -0.00028 -0.00028 -2.97011 D45 2.96949 0.00003 0.00000 0.00010 0.00010 2.96959 D46 -0.00010 0.00000 0.00000 -0.00010 -0.00010 -0.00020 D47 0.61624 -0.00002 0.00000 -0.00002 -0.00002 0.61622 D48 -2.95339 -0.00003 0.00000 -0.00094 -0.00094 -2.95433 D49 -1.15903 -0.00005 0.00000 -0.00090 -0.00090 -1.15993 D50 -2.69918 0.00001 0.00000 0.00020 0.00020 -2.69898 D51 0.01437 0.00001 0.00000 -0.00073 -0.00073 0.01365 D52 1.80873 -0.00002 0.00000 -0.00068 -0.00068 1.80805 D53 -1.10437 0.00002 0.00000 0.00153 0.00153 -1.10284 D54 2.84785 0.00001 0.00000 0.00165 0.00165 2.84950 D55 0.90597 -0.00001 0.00000 0.00172 0.00172 0.90768 D56 1.01549 -0.00002 0.00000 0.00146 0.00146 1.01695 D57 -1.31548 -0.00003 0.00000 0.00159 0.00159 -1.31389 D58 3.02582 -0.00005 0.00000 0.00165 0.00165 3.02748 D59 -3.13610 0.00001 0.00000 0.00133 0.00134 -3.13476 D60 0.81613 0.00000 0.00000 0.00146 0.00146 0.81758 D61 -1.12576 -0.00002 0.00000 0.00152 0.00152 -1.12424 D62 0.00157 -0.00003 0.00000 -0.00167 -0.00167 -0.00010 D63 1.80814 -0.00004 0.00000 -0.00147 -0.00147 1.80667 D64 -1.93074 -0.00006 0.00000 -0.00268 -0.00268 -1.93343 D65 -1.80674 0.00001 0.00000 0.00009 0.00009 -1.80665 D66 -0.00017 0.00000 0.00000 0.00028 0.00028 0.00011 D67 2.54413 -0.00003 0.00000 -0.00093 -0.00093 2.54320 D68 1.93421 0.00001 0.00000 -0.00105 -0.00105 1.93316 D69 -2.54241 0.00000 0.00000 -0.00086 -0.00086 -2.54326 D70 0.00189 -0.00002 0.00000 -0.00206 -0.00206 -0.00017 D71 1.95678 -0.00002 0.00000 -0.00052 -0.00052 1.95627 D72 -0.03582 0.00002 0.00000 -0.00018 -0.00018 -0.03600 D73 -2.70957 0.00001 0.00000 -0.00123 -0.00123 -2.71079 D74 -1.95886 0.00004 0.00000 0.00281 0.00281 -1.95605 D75 0.03281 0.00002 0.00000 0.00346 0.00346 0.03627 D76 2.70838 0.00001 0.00000 0.00250 0.00250 2.71088 D77 1.99044 0.00000 0.00000 -0.00361 -0.00361 1.98683 D78 -2.08207 -0.00003 0.00000 -0.00353 -0.00353 -2.08560 D79 -0.05372 -0.00001 0.00000 -0.00350 -0.00350 -0.05722 D80 -1.98917 -0.00001 0.00000 0.00222 0.00222 -1.98696 D81 2.08323 0.00002 0.00000 0.00225 0.00225 2.08549 D82 0.05485 -0.00001 0.00000 0.00227 0.00227 0.05712 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.005443 0.001800 NO RMS Displacement 0.001173 0.001200 YES Predicted change in Energy=-8.628340D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.752604 -0.792739 1.413931 2 6 0 -0.734607 0.747746 1.447644 3 6 0 -1.092700 1.365488 0.120052 4 6 0 -2.014202 0.742988 -0.714865 5 6 0 -2.031252 -0.662921 -0.745387 6 6 0 -1.125220 -1.343269 0.061022 7 1 0 0.228228 -1.201113 1.730479 8 1 0 -1.463714 1.111586 2.201588 9 1 0 -0.918142 2.438904 0.053403 10 1 0 -2.588132 1.310956 -1.440126 11 1 0 -2.618539 -1.184815 -1.494185 12 1 0 -0.977202 -2.416795 -0.052132 13 1 0 -1.489693 -1.172203 2.152227 14 1 0 0.255037 1.118885 1.782034 15 6 0 0.642266 0.713309 -0.958746 16 6 0 0.625216 -0.687179 -0.989243 17 6 0 2.340483 -0.037843 0.413484 18 1 0 0.405215 1.448731 -1.703832 19 1 0 0.370822 -1.383517 -1.765524 20 1 0 2.176840 -0.059521 1.498555 21 1 0 3.388768 -0.043374 0.086237 22 8 0 1.673224 -1.182179 -0.182056 23 8 0 1.701358 1.147169 -0.131219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540959 0.000000 3 C 2.539238 1.507427 0.000000 4 C 2.912362 2.512734 1.390597 0.000000 5 C 2.512856 2.912157 2.396728 1.406344 0.000000 6 C 1.507411 2.539222 2.709595 2.396823 1.390706 7 H 1.108605 2.192054 3.305415 3.845481 3.394821 8 H 2.180030 1.110138 2.129532 2.990752 3.486493 9 H 3.510264 2.199456 1.089557 2.160490 3.390929 10 H 3.992535 3.477352 2.161815 1.085351 2.165403 11 H 3.477437 3.992286 3.382009 2.165406 1.085346 12 H 2.199396 3.510342 3.787961 3.390990 2.160486 13 H 1.110123 2.180091 3.275242 3.487589 2.991458 14 H 2.192064 1.108582 2.153925 3.394886 3.845751 15 C 3.137426 2.772667 2.144586 2.667805 3.014504 16 C 2.772143 3.137921 2.897449 3.014496 2.667748 17 C 3.337357 3.338086 3.720509 4.565758 4.565717 18 H 4.010632 3.423795 2.361616 2.707343 3.363638 19 H 3.423454 4.011073 3.640648 3.363666 2.707379 20 H 3.020995 3.021721 3.823717 4.807087 4.807016 21 H 4.413081 4.413788 4.697829 5.518353 5.518338 22 O 2.929757 3.489726 3.772560 4.193717 3.782871 23 O 3.488934 2.930234 2.813816 3.782776 4.193567 6 7 8 9 10 6 C 0.000000 7 H 2.153860 0.000000 8 H 3.274586 2.903995 0.000000 9 H 3.787846 4.168509 2.583432 0.000000 10 H 3.382081 4.929007 3.816561 2.508339 0.000000 11 H 2.161892 4.301488 4.501756 4.291587 2.496542 12 H 1.089574 2.471567 4.214904 4.857205 4.291591 13 H 2.129611 1.769169 2.284470 4.215664 4.503071 14 H 3.305933 2.320725 1.769232 2.471227 4.301490 15 C 2.897145 3.326916 3.818571 2.537123 3.320298 16 C 2.144187 2.796179 4.216703 3.638881 3.810702 17 C 3.720143 2.747598 4.357799 4.108840 5.435658 18 H 3.640358 4.341369 4.342679 2.412383 3.008097 19 H 2.361362 3.503661 5.032796 4.425023 4.015156 20 H 3.823363 2.270266 3.888364 4.231962 5.763594 21 H 4.697494 3.746052 5.418046 4.971142 6.315642 22 O 2.813596 2.397115 4.558892 4.459020 5.094862 23 O 3.772106 3.339230 3.932039 2.926507 4.487737 11 12 13 14 15 11 H 0.000000 12 H 2.508242 0.000000 13 H 3.817168 2.582800 0.000000 14 H 4.929308 4.169365 2.903481 0.000000 15 C 3.810829 3.638981 4.216463 2.797555 0.000000 16 C 3.320324 2.537222 3.817974 3.328494 1.400924 17 C 5.435682 4.108922 4.356632 2.749551 2.308936 18 H 4.015296 4.425096 5.032808 3.504656 1.073401 19 H 3.008220 2.412581 4.342228 4.342878 2.263018 20 H 5.763543 4.231944 3.887005 2.272075 2.998419 21 H 6.315723 4.971314 5.416821 3.747912 3.034441 22 O 4.487863 2.926758 3.931033 3.341227 2.293251 23 O 5.094834 4.459011 4.558115 2.398579 1.412343 16 17 18 19 20 16 C 0.000000 17 C 2.308987 0.000000 18 H 2.262995 3.230819 0.000000 19 H 1.073413 3.230863 2.833128 0.000000 20 H 2.998438 1.097556 3.958379 3.958393 0.000000 21 H 3.034528 1.098191 3.785804 3.785895 1.861095 22 O 1.412408 1.452380 3.293226 2.060135 2.082893 23 O 2.293277 1.452389 2.060106 3.293273 2.082870 21 22 23 21 H 0.000000 22 O 2.076524 0.000000 23 O 2.076544 2.330073 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702756 -0.770167 1.434550 2 6 0 -0.703609 0.770792 1.434373 3 6 0 -1.094344 1.354746 0.100709 4 6 0 -2.023413 0.702802 -0.702757 5 6 0 -2.023255 -0.703542 -0.702338 6 6 0 -1.093713 -1.354849 0.101288 7 1 0 0.288932 -1.159451 1.741174 8 1 0 -1.422975 1.142188 2.193967 9 1 0 -0.934654 2.428491 0.007397 10 1 0 -2.617993 1.247613 -1.429148 11 1 0 -2.617849 -1.248929 -1.428276 12 1 0 -0.934283 -2.428714 0.008731 13 1 0 -1.420997 -1.142280 2.194836 14 1 0 0.287367 1.161274 1.741695 15 6 0 0.628171 0.700256 -0.996485 16 6 0 0.628262 -0.700667 -0.996158 17 6 0 2.361212 0.000306 0.359179 18 1 0 0.367894 1.416151 -1.752752 19 1 0 0.368165 -1.416977 -1.752111 20 1 0 2.218256 0.000509 1.447385 21 1 0 3.403156 0.000397 0.012225 22 8 0 1.697413 -1.164932 -0.198493 23 8 0 1.697041 1.165140 -0.198919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999753 1.0978828 1.0232685 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 383.3685478579 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 0.001265 0.000089 -0.000323 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.543296341817E-02 A.U. after 12 cycles NFock= 11 Conv=0.66D-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 0.000009123 -0.000001766 0.000017304 2 6 -0.000002076 0.000003523 0.000006288 3 6 0.000084708 0.000020569 0.000017447 4 6 -0.000054279 -0.000061457 -0.000048627 5 6 0.000004468 0.000023143 -0.000005367 6 6 -0.000007340 0.000008933 -0.000023766 7 1 -0.000002598 -0.000001234 0.000001974 8 1 0.000004340 0.000003886 0.000003418 9 1 -0.000018031 0.000013682 0.000009301 10 1 -0.000004698 -0.000001288 0.000001325 11 1 -0.000001708 0.000000249 0.000004342 12 1 0.000002204 -0.000005548 -0.000003494 13 1 -0.000003880 0.000003055 -0.000000672 14 1 0.000003004 -0.000003825 -0.000006938 15 6 -0.000026029 -0.000043178 0.000024237 16 6 -0.000007912 0.000032199 0.000035758 17 6 -0.000006047 0.000002835 -0.000020027 18 1 0.000001278 0.000005972 -0.000006896 19 1 0.000009085 -0.000001007 -0.000010066 20 1 -0.000002615 -0.000000425 0.000001185 21 1 0.000001984 0.000000165 0.000002979 22 8 0.000000731 0.000007153 -0.000003533 23 8 0.000016285 -0.000005637 0.000003827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084708 RMS 0.000019480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074358 RMS 0.000008199 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04662 0.00044 0.00222 0.00405 0.00483 Eigenvalues --- 0.01060 0.01255 0.01515 0.01734 0.02073 Eigenvalues --- 0.02320 0.02387 0.02747 0.02997 0.03129 Eigenvalues --- 0.03306 0.03592 0.03770 0.04128 0.04199 Eigenvalues --- 0.04600 0.05601 0.05689 0.06091 0.06474 Eigenvalues --- 0.06668 0.06828 0.07016 0.07150 0.07704 Eigenvalues --- 0.08478 0.08644 0.09010 0.09113 0.10017 Eigenvalues --- 0.10081 0.10406 0.12304 0.14723 0.20031 Eigenvalues --- 0.23605 0.24146 0.24292 0.25132 0.25236 Eigenvalues --- 0.25274 0.25877 0.26195 0.26322 0.26594 Eigenvalues --- 0.26895 0.27468 0.28843 0.31570 0.31999 Eigenvalues --- 0.32290 0.33337 0.34061 0.34960 0.37141 Eigenvalues --- 0.43297 0.47125 0.61960 Eigenvectors required to have negative eigenvalues: R16 R10 D67 D69 D73 1 0.55145 0.52870 0.17498 -0.17078 -0.14964 D76 D29 D65 D63 D28 1 0.14781 0.14023 0.13452 -0.13370 0.13059 RFO step: Lambda0=1.535831286D-08 Lambda=-2.87073239D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148962 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91199 0.00000 0.00000 0.00005 0.00005 2.91204 R2 2.84859 0.00002 0.00000 0.00025 0.00025 2.84885 R3 2.09496 0.00000 0.00000 -0.00013 -0.00013 2.09483 R4 2.09783 0.00000 0.00000 0.00006 0.00006 2.09789 R5 2.84862 0.00000 0.00000 -0.00010 -0.00010 2.84852 R6 2.09786 0.00000 0.00000 -0.00009 -0.00009 2.09777 R7 2.09492 0.00000 0.00000 0.00013 0.00013 2.09504 R8 2.62785 0.00007 0.00000 0.00031 0.00031 2.62816 R9 2.05897 0.00001 0.00000 0.00004 0.00004 2.05900 R10 4.05268 -0.00002 0.00000 0.00273 0.00273 4.05541 R11 2.65760 -0.00003 0.00000 -0.00006 -0.00006 2.65754 R12 2.05102 0.00000 0.00000 0.00002 0.00002 2.05104 R13 2.62805 0.00000 0.00000 -0.00007 -0.00007 2.62798 R14 2.05101 0.00000 0.00000 -0.00003 -0.00003 2.05097 R15 2.05900 0.00001 0.00000 0.00006 0.00006 2.05906 R16 4.05193 -0.00001 0.00000 -0.00230 -0.00230 4.04963 R17 2.64736 -0.00003 0.00000 -0.00044 -0.00044 2.64692 R18 2.02843 0.00001 0.00000 0.00001 0.00001 2.02845 R19 2.66894 0.00001 0.00000 -0.00005 -0.00005 2.66889 R20 2.02846 0.00001 0.00000 0.00018 0.00018 2.02863 R21 2.66906 -0.00001 0.00000 0.00013 0.00013 2.66920 R22 2.07408 0.00000 0.00000 0.00005 0.00005 2.07413 R23 2.07528 0.00000 0.00000 -0.00001 -0.00001 2.07527 R24 2.74460 -0.00001 0.00000 -0.00014 -0.00014 2.74446 R25 2.74462 -0.00001 0.00000 0.00003 0.00003 2.74465 A1 1.96885 0.00000 0.00000 0.00012 0.00011 1.96897 A2 1.93016 0.00000 0.00000 0.00003 0.00003 1.93019 A3 1.91232 0.00000 0.00000 -0.00019 -0.00019 1.91213 A4 1.91818 0.00000 0.00000 0.00019 0.00019 1.91837 A5 1.88381 0.00000 0.00000 -0.00042 -0.00042 1.88339 A6 1.84588 0.00000 0.00000 0.00027 0.00027 1.84615 A7 1.96886 0.00000 0.00000 -0.00011 -0.00012 1.96874 A8 1.91222 0.00000 0.00000 0.00025 0.00025 1.91247 A9 1.93019 0.00000 0.00000 -0.00011 -0.00011 1.93009 A10 1.88367 0.00000 0.00000 0.00051 0.00051 1.88418 A11 1.91827 0.00000 0.00000 -0.00033 -0.00033 1.91794 A12 1.84598 0.00000 0.00000 -0.00019 -0.00019 1.84579 A13 2.09757 0.00000 0.00000 0.00058 0.00058 2.09815 A14 2.00374 0.00000 0.00000 0.00011 0.00012 2.00385 A15 1.69735 -0.00001 0.00000 -0.00169 -0.00169 1.69566 A16 2.10651 0.00000 0.00000 -0.00037 -0.00037 2.10614 A17 1.66890 0.00000 0.00000 -0.00017 -0.00017 1.66873 A18 1.71047 0.00001 0.00000 0.00106 0.00106 1.71152 A19 2.05847 -0.00001 0.00000 0.00024 0.00024 2.05871 A20 2.11456 0.00001 0.00000 -0.00015 -0.00015 2.11441 A21 2.09697 0.00000 0.00000 -0.00002 -0.00002 2.09695 A22 2.05847 0.00001 0.00000 -0.00021 -0.00021 2.05826 A23 2.09698 0.00000 0.00000 0.00011 0.00011 2.09709 A24 2.11453 0.00000 0.00000 0.00012 0.00012 2.11465 A25 2.09763 0.00001 0.00000 -0.00050 -0.00050 2.09712 A26 2.00365 0.00000 0.00000 -0.00011 -0.00011 2.00354 A27 1.69720 -0.00001 0.00000 0.00122 0.00122 1.69842 A28 2.10632 -0.00001 0.00000 0.00019 0.00019 2.10651 A29 1.66909 0.00001 0.00000 0.00035 0.00035 1.66944 A30 1.71096 0.00000 0.00000 -0.00054 -0.00054 1.71042 A31 1.88086 0.00001 0.00000 -0.00034 -0.00034 1.88051 A32 1.53295 0.00000 0.00000 -0.00115 -0.00115 1.53179 A33 1.79107 0.00000 0.00000 0.00033 0.00033 1.79140 A34 2.30113 0.00000 0.00000 0.00057 0.00057 2.30170 A35 1.90602 0.00000 0.00000 0.00007 0.00007 1.90608 A36 1.94105 0.00000 0.00000 0.00009 0.00009 1.94114 A37 1.88091 0.00000 0.00000 0.00045 0.00045 1.88135 A38 1.53305 0.00000 0.00000 0.00111 0.00111 1.53415 A39 1.79115 0.00001 0.00000 -0.00004 -0.00004 1.79111 A40 2.30116 0.00000 0.00000 -0.00067 -0.00068 2.30048 A41 1.90592 0.00000 0.00000 0.00005 0.00005 1.90597 A42 1.94099 0.00000 0.00000 -0.00029 -0.00029 1.94070 A43 2.02286 0.00000 0.00000 -0.00005 -0.00005 2.02280 A44 1.89792 0.00000 0.00000 0.00000 0.00000 1.89792 A45 1.89787 0.00000 0.00000 -0.00009 -0.00009 1.89778 A46 1.88850 0.00000 0.00000 0.00010 0.00010 1.88860 A47 1.88852 0.00000 0.00000 0.00007 0.00007 1.88859 A48 1.86179 0.00000 0.00000 -0.00002 -0.00002 1.86177 A49 1.87454 0.00000 0.00000 -0.00009 -0.00009 1.87446 A50 1.87454 0.00000 0.00000 -0.00005 -0.00005 1.87449 D1 -0.00065 0.00000 0.00000 0.00414 0.00414 0.00349 D2 2.09811 0.00000 0.00000 0.00488 0.00488 2.10299 D3 -2.15694 0.00000 0.00000 0.00474 0.00474 -2.15220 D4 2.15548 0.00000 0.00000 0.00450 0.00450 2.15998 D5 -2.02894 0.00000 0.00000 0.00524 0.00524 -2.02370 D6 -0.00080 0.00000 0.00000 0.00509 0.00509 0.00429 D7 -2.09966 0.00000 0.00000 0.00473 0.00473 -2.09493 D8 -0.00089 0.00000 0.00000 0.00547 0.00547 0.00458 D9 2.02724 0.00000 0.00000 0.00533 0.00533 2.03257 D10 -0.58649 0.00000 0.00000 -0.00325 -0.00325 -0.58974 D11 2.96012 0.00000 0.00000 -0.00222 -0.00222 2.95790 D12 1.17380 0.00000 0.00000 -0.00220 -0.00220 1.17160 D13 -2.74925 0.00000 0.00000 -0.00352 -0.00351 -2.75276 D14 0.79737 0.00000 0.00000 -0.00249 -0.00249 0.79488 D15 -0.98895 0.00000 0.00000 -0.00247 -0.00247 -0.99142 D16 1.52879 0.00000 0.00000 -0.00370 -0.00370 1.52509 D17 -1.20778 0.00000 0.00000 -0.00267 -0.00268 -1.21045 D18 -2.99410 0.00000 0.00000 -0.00266 -0.00266 -2.99676 D19 0.58744 0.00000 0.00000 -0.00343 -0.00343 0.58401 D20 -2.95857 -0.00001 0.00000 -0.00269 -0.00269 -2.96125 D21 -1.17270 0.00000 0.00000 -0.00232 -0.00232 -1.17502 D22 -1.52763 0.00000 0.00000 -0.00402 -0.00402 -1.53165 D23 1.20955 -0.00001 0.00000 -0.00328 -0.00328 1.20627 D24 2.99541 0.00000 0.00000 -0.00291 -0.00291 2.99250 D25 2.75031 0.00000 0.00000 -0.00389 -0.00389 2.74642 D26 -0.79569 -0.00001 0.00000 -0.00316 -0.00316 -0.79885 D27 0.99017 0.00000 0.00000 -0.00279 -0.00279 0.98738 D28 -0.61610 0.00000 0.00000 0.00101 0.00101 -0.61509 D29 2.69899 0.00000 0.00000 0.00059 0.00059 2.69959 D30 2.95384 0.00000 0.00000 0.00010 0.00010 2.95394 D31 -0.01425 0.00000 0.00000 -0.00032 -0.00032 -0.01457 D32 1.16010 -0.00001 0.00000 -0.00096 -0.00096 1.15914 D33 -1.80800 -0.00001 0.00000 -0.00138 -0.00138 -1.80938 D34 1.10284 0.00000 0.00000 0.00126 0.00126 1.10410 D35 -2.84959 0.00000 0.00000 0.00132 0.00132 -2.84827 D36 -0.90774 0.00000 0.00000 0.00116 0.00116 -0.90658 D37 -1.01688 0.00000 0.00000 0.00102 0.00102 -1.01586 D38 1.31388 0.00000 0.00000 0.00108 0.00108 1.31496 D39 -3.02746 0.00000 0.00000 0.00093 0.00093 -3.02653 D40 3.13478 0.00000 0.00000 0.00123 0.00123 3.13600 D41 -0.81765 0.00000 0.00000 0.00128 0.00128 -0.81636 D42 1.12420 0.00000 0.00000 0.00113 0.00113 1.12533 D43 -0.00032 0.00000 0.00000 0.00014 0.00014 -0.00018 D44 -2.97011 0.00000 0.00000 0.00002 0.00002 -2.97009 D45 2.96959 0.00000 0.00000 0.00054 0.00054 2.97013 D46 -0.00020 0.00000 0.00000 0.00042 0.00042 0.00022 D47 0.61622 0.00000 0.00000 0.00083 0.00083 0.61705 D48 -2.95433 0.00000 0.00000 -0.00034 -0.00034 -2.95467 D49 -1.15993 0.00001 0.00000 -0.00071 -0.00071 -1.16064 D50 -2.69898 0.00000 0.00000 0.00095 0.00095 -2.69803 D51 0.01365 0.00000 0.00000 -0.00022 -0.00022 0.01343 D52 1.80805 0.00001 0.00000 -0.00059 -0.00059 1.80746 D53 -1.10284 -0.00001 0.00000 0.00109 0.00109 -1.10175 D54 2.84950 0.00000 0.00000 0.00126 0.00126 2.85076 D55 0.90768 0.00000 0.00000 0.00131 0.00131 0.90900 D56 1.01695 0.00000 0.00000 0.00088 0.00088 1.01784 D57 -1.31389 0.00001 0.00000 0.00105 0.00105 -1.31284 D58 3.02748 0.00001 0.00000 0.00110 0.00110 3.02858 D59 -3.13476 0.00000 0.00000 0.00104 0.00105 -3.13372 D60 0.81758 0.00000 0.00000 0.00121 0.00121 0.81879 D61 -1.12424 0.00000 0.00000 0.00126 0.00126 -1.12297 D62 -0.00010 0.00000 0.00000 -0.00081 -0.00081 -0.00090 D63 1.80667 0.00000 0.00000 0.00088 0.00088 1.80754 D64 -1.93343 0.00000 0.00000 -0.00101 -0.00101 -1.93443 D65 -1.80665 0.00000 0.00000 0.00090 0.00090 -1.80576 D66 0.00011 0.00000 0.00000 0.00258 0.00258 0.00269 D67 2.54320 -0.00001 0.00000 0.00070 0.00070 2.54390 D68 1.93316 0.00001 0.00000 -0.00055 -0.00055 1.93260 D69 -2.54326 0.00001 0.00000 0.00113 0.00113 -2.54214 D70 -0.00017 0.00000 0.00000 -0.00075 -0.00075 -0.00092 D71 1.95627 0.00001 0.00000 0.00011 0.00011 1.95637 D72 -0.03600 0.00000 0.00000 0.00031 0.00031 -0.03569 D73 -2.71079 0.00000 0.00000 -0.00101 -0.00101 -2.71180 D74 -1.95605 -0.00001 0.00000 0.00038 0.00038 -1.95567 D75 0.03627 0.00000 0.00000 0.00089 0.00089 0.03716 D76 2.71088 -0.00001 0.00000 -0.00075 -0.00075 2.71013 D77 1.98683 0.00000 0.00000 -0.00080 -0.00080 1.98603 D78 -2.08560 0.00000 0.00000 -0.00080 -0.00080 -2.08640 D79 -0.05722 0.00000 0.00000 -0.00069 -0.00069 -0.05790 D80 -1.98696 0.00000 0.00000 0.00029 0.00029 -1.98666 D81 2.08549 0.00000 0.00000 0.00038 0.00038 2.08586 D82 0.05712 0.00000 0.00000 0.00024 0.00024 0.05736 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.007071 0.001800 NO RMS Displacement 0.001490 0.001200 NO Predicted change in Energy=-1.358445D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753345 -0.792309 1.414084 2 6 0 -0.733605 0.748190 1.447317 3 6 0 -1.094015 1.365758 0.120334 4 6 0 -2.015015 0.742316 -0.714707 5 6 0 -2.030763 -0.663564 -0.745699 6 6 0 -1.124055 -1.343068 0.060597 7 1 0 0.226215 -1.201737 1.732956 8 1 0 -1.459972 1.113261 2.203239 9 1 0 -0.920983 2.439437 0.053627 10 1 0 -2.589850 1.309979 -1.439506 11 1 0 -2.617578 -1.185845 -1.494571 12 1 0 -0.974957 -2.416494 -0.052399 13 1 0 -1.492785 -1.170461 2.150750 14 1 0 0.257477 1.118272 1.778822 15 6 0 0.642616 0.713389 -0.958545 16 6 0 0.625063 -0.686852 -0.989305 17 6 0 2.340461 -0.038572 0.413621 18 1 0 0.405045 1.449493 -1.702802 19 1 0 0.371301 -1.382463 -1.766573 20 1 0 2.176333 -0.060738 1.498637 21 1 0 3.388904 -0.044012 0.086893 22 8 0 1.673336 -1.182474 -0.182723 23 8 0 1.701619 1.146787 -0.130706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540984 0.000000 3 C 2.539114 1.507371 0.000000 4 C 2.911810 2.513243 1.390761 0.000000 5 C 2.512576 2.912900 2.397011 1.406309 0.000000 6 C 1.507544 2.539449 2.709651 2.396608 1.390668 7 H 1.108534 2.192045 3.306900 3.846233 3.395190 8 H 2.180203 1.110092 2.129829 2.993339 3.489863 9 H 3.510432 2.199500 1.089576 2.160432 3.391040 10 H 3.991910 3.477786 2.161882 1.085362 2.165368 11 H 3.477141 3.993062 3.382283 2.165427 1.085328 12 H 2.199469 3.510359 3.788066 3.390937 2.160592 13 H 1.110157 2.179998 3.273226 3.484577 2.989278 14 H 2.192057 1.108649 2.153686 3.394592 3.845022 15 C 3.137707 2.771889 2.146032 2.668951 3.014674 16 C 2.772618 3.137268 2.898230 3.014621 2.667077 17 C 3.337766 3.337275 3.722067 4.566517 4.565330 18 H 4.010302 3.422221 2.361783 2.707974 3.363661 19 H 3.424863 4.011183 3.641468 3.363869 2.707196 20 H 3.020821 3.020719 3.824891 4.807410 4.806257 21 H 4.413571 4.412870 4.699482 5.519349 5.518138 22 O 2.931007 3.489679 3.774065 4.194253 3.782402 23 O 3.489028 2.929053 2.815410 3.783916 4.193598 6 7 8 9 10 6 C 0.000000 7 H 2.154064 0.000000 8 H 3.276782 2.902345 0.000000 9 H 3.787959 4.170655 2.582650 0.000000 10 H 3.381940 4.929854 3.819019 2.508034 0.000000 11 H 2.161915 4.301668 4.505523 4.291622 2.496586 12 H 1.089607 2.471021 4.216908 4.857389 4.291684 13 H 2.129435 1.769320 2.284560 4.213816 4.499563 14 H 3.304410 2.320673 1.769120 2.471952 4.301356 15 C 2.896342 3.329456 3.818069 2.539405 3.322060 16 C 2.142972 2.799088 4.216648 3.640282 3.811257 17 C 3.718764 2.750206 4.355771 4.111830 5.436969 18 H 3.639522 4.343436 4.341485 2.413169 3.009682 19 H 2.361397 3.507195 5.034044 4.426065 4.015550 20 H 3.821635 2.271507 3.885544 4.234655 5.764378 21 H 4.696279 3.748660 5.415699 4.974310 6.317332 22 O 2.812542 2.400908 4.558600 4.461457 5.095742 23 O 3.770996 3.341499 3.929895 2.929670 4.489576 11 12 13 14 15 11 H 0.000000 12 H 2.508498 0.000000 13 H 3.814939 2.583527 0.000000 14 H 4.928489 4.167354 2.905176 0.000000 15 C 3.810942 3.637831 4.216224 2.793822 0.000000 16 C 3.319489 2.535649 3.818260 3.325075 1.400689 17 C 5.435032 4.106541 4.358046 2.746067 2.308887 18 H 4.015546 4.424261 5.031479 3.500456 1.073409 19 H 3.007664 2.412472 4.343407 4.340099 2.262547 20 H 5.762529 4.229176 3.888337 2.269488 2.998217 21 H 6.315270 4.969040 5.418421 3.744244 3.034583 22 O 4.486970 2.924593 3.933137 3.338525 2.293160 23 O 5.094778 4.457260 4.558387 2.394296 1.412317 16 17 18 19 20 16 C 0.000000 17 C 2.308908 0.000000 18 H 2.263063 3.231008 0.000000 19 H 1.073505 3.230615 2.832875 0.000000 20 H 2.998052 1.097584 3.958215 3.958117 0.000000 21 H 3.034842 1.098187 3.786420 3.785857 1.861083 22 O 1.412477 1.452306 3.293395 2.060065 2.082852 23 O 2.293120 1.452407 2.060150 3.292858 2.082842 21 22 23 21 H 0.000000 22 O 2.076526 0.000000 23 O 2.076604 2.330014 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703191 -0.766588 1.436545 2 6 0 -0.702772 0.774389 1.432323 3 6 0 -1.096084 1.354983 0.098012 4 6 0 -2.024506 0.699983 -0.703999 5 6 0 -2.022636 -0.706321 -0.700854 6 6 0 -1.092177 -1.354658 0.104046 7 1 0 0.287421 -1.155885 1.746358 8 1 0 -1.419432 1.148624 2.193014 9 1 0 -0.938253 2.428801 0.002193 10 1 0 -2.620196 1.242646 -1.431105 11 1 0 -2.616646 -1.253930 -1.425570 12 1 0 -0.931351 -2.428568 0.014072 13 1 0 -1.423664 -1.135931 2.196119 14 1 0 0.289507 1.164763 1.735790 15 6 0 0.628211 0.698324 -0.997917 16 6 0 0.628208 -0.702361 -0.994641 17 6 0 2.361199 0.001184 0.359178 18 1 0 0.367150 1.413102 -1.754982 19 1 0 0.368872 -1.419768 -1.749946 20 1 0 2.217845 0.003342 1.447358 21 1 0 3.403283 0.000897 0.012659 22 8 0 1.697820 -1.165111 -0.196590 23 8 0 1.696924 1.164898 -0.201175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000615 1.0978066 1.0231942 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 383.3660083304 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 0.001125 -0.000034 -0.000156 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.543264549776E-02 A.U. after 13 cycles NFock= 12 Conv=0.80D-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 -0.000010184 0.000003644 -0.000012891 2 6 0.000003445 -0.000007196 -0.000026583 3 6 -0.000111412 -0.000076246 -0.000092969 4 6 0.000093202 0.000093022 0.000108896 5 6 -0.000028842 0.000045428 -0.000038662 6 6 0.000053626 -0.000038224 0.000063007 7 1 0.000006623 0.000004606 -0.000009365 8 1 -0.000016119 -0.000008045 -0.000013415 9 1 0.000014837 -0.000021523 0.000002176 10 1 0.000009507 -0.000000024 -0.000000374 11 1 0.000000795 0.000000919 -0.000004963 12 1 -0.000011543 0.000000004 -0.000001512 13 1 0.000015363 -0.000007263 0.000007824 14 1 -0.000008846 0.000008659 0.000019035 15 6 -0.000003603 0.000183052 -0.000008359 16 6 -0.000008878 -0.000162443 -0.000029664 17 6 0.000013673 -0.000005780 0.000018481 18 1 0.000000300 -0.000008770 0.000014279 19 1 -0.000007606 -0.000013379 0.000010862 20 1 0.000004414 -0.000001156 -0.000001951 21 1 -0.000002784 0.000001508 -0.000004777 22 8 -0.000000623 -0.000005981 0.000016926 23 8 -0.000005347 0.000015187 -0.000016003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183052 RMS 0.000044284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150135 RMS 0.000019798 Search for a saddle point. Step number 18 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 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04690 0.00082 0.00323 0.00395 0.00469 Eigenvalues --- 0.01059 0.01214 0.01528 0.01731 0.02071 Eigenvalues --- 0.02319 0.02385 0.02737 0.02997 0.03128 Eigenvalues --- 0.03309 0.03592 0.03761 0.04128 0.04198 Eigenvalues --- 0.04602 0.05609 0.05690 0.06091 0.06476 Eigenvalues --- 0.06670 0.06830 0.07016 0.07154 0.07707 Eigenvalues --- 0.08478 0.08644 0.09010 0.09114 0.10020 Eigenvalues --- 0.10082 0.10406 0.12306 0.14723 0.20095 Eigenvalues --- 0.23609 0.24148 0.24293 0.25132 0.25236 Eigenvalues --- 0.25274 0.25878 0.26196 0.26322 0.26600 Eigenvalues --- 0.26897 0.27470 0.28843 0.31571 0.32000 Eigenvalues --- 0.32307 0.33343 0.34118 0.34994 0.37357 Eigenvalues --- 0.43324 0.47216 0.61994 Eigenvectors required to have negative eigenvalues: R16 R10 D69 D67 D76 1 0.55204 0.52759 -0.17379 0.17374 0.14769 D73 D29 D65 D63 R17 1 -0.14514 0.14037 0.13380 -0.13364 -0.13085 RFO step: Lambda0=1.937064658D-09 Lambda=-7.16890376D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00126586 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91204 -0.00001 0.00000 -0.00003 -0.00003 2.91200 R2 2.84885 -0.00003 0.00000 -0.00021 -0.00021 2.84863 R3 2.09483 0.00000 0.00000 0.00011 0.00011 2.09494 R4 2.09789 0.00000 0.00000 -0.00005 -0.00005 2.09784 R5 2.84852 -0.00001 0.00000 0.00011 0.00011 2.84863 R6 2.09777 0.00000 0.00000 0.00007 0.00007 2.09784 R7 2.09504 0.00000 0.00000 -0.00010 -0.00010 2.09494 R8 2.62816 -0.00015 0.00000 -0.00015 -0.00015 2.62800 R9 2.05900 -0.00002 0.00000 0.00000 0.00000 2.05900 R10 4.05541 0.00000 0.00000 -0.00294 -0.00294 4.05248 R11 2.65754 0.00002 0.00000 0.00004 0.00004 2.65758 R12 2.05104 0.00000 0.00000 -0.00003 -0.00003 2.05101 R13 2.62798 0.00006 0.00000 -0.00003 -0.00003 2.62795 R14 2.05097 0.00000 0.00000 0.00004 0.00004 2.05101 R15 2.05906 0.00000 0.00000 -0.00006 -0.00006 2.05900 R16 4.04963 -0.00002 0.00000 0.00308 0.00308 4.05271 R17 2.64692 0.00013 0.00000 0.00029 0.00029 2.64721 R18 2.02845 -0.00002 0.00000 0.00003 0.00003 2.02848 R19 2.66889 -0.00001 0.00000 0.00012 0.00012 2.66901 R20 2.02863 0.00000 0.00000 -0.00015 -0.00015 2.02848 R21 2.66920 0.00001 0.00000 -0.00020 -0.00020 2.66900 R22 2.07413 0.00000 0.00000 -0.00003 -0.00003 2.07410 R23 2.07527 0.00000 0.00000 0.00001 0.00001 2.07528 R24 2.74446 0.00002 0.00000 0.00013 0.00013 2.74459 R25 2.74465 0.00003 0.00000 -0.00007 -0.00007 2.74459 A1 1.96897 -0.00001 0.00000 -0.00009 -0.00009 1.96887 A2 1.93019 0.00001 0.00000 -0.00003 -0.00003 1.93015 A3 1.91213 0.00000 0.00000 0.00015 0.00015 1.91228 A4 1.91837 0.00000 0.00000 -0.00017 -0.00017 1.91820 A5 1.88339 0.00001 0.00000 0.00036 0.00036 1.88375 A6 1.84615 0.00000 0.00000 -0.00021 -0.00021 1.84594 A7 1.96874 0.00002 0.00000 0.00012 0.00012 1.96886 A8 1.91247 -0.00001 0.00000 -0.00018 -0.00018 1.91229 A9 1.93009 -0.00001 0.00000 0.00006 0.00006 1.93015 A10 1.88418 -0.00001 0.00000 -0.00041 -0.00041 1.88377 A11 1.91794 0.00000 0.00000 0.00025 0.00025 1.91819 A12 1.84579 0.00000 0.00000 0.00015 0.00015 1.84595 A13 2.09815 0.00000 0.00000 -0.00050 -0.00050 2.09765 A14 2.00385 0.00000 0.00000 -0.00014 -0.00014 2.00372 A15 1.69566 0.00001 0.00000 0.00149 0.00149 1.69715 A16 2.10614 0.00000 0.00000 0.00022 0.00022 2.10636 A17 1.66873 0.00001 0.00000 0.00029 0.00029 1.66901 A18 1.71152 -0.00001 0.00000 -0.00074 -0.00074 1.71079 A19 2.05871 0.00002 0.00000 -0.00022 -0.00022 2.05849 A20 2.11441 -0.00002 0.00000 0.00013 0.00013 2.11454 A21 2.09695 -0.00001 0.00000 0.00003 0.00003 2.09698 A22 2.05826 -0.00001 0.00000 0.00023 0.00023 2.05849 A23 2.09709 0.00000 0.00000 -0.00012 -0.00012 2.09697 A24 2.11465 0.00001 0.00000 -0.00011 -0.00011 2.11455 A25 2.09712 -0.00002 0.00000 0.00054 0.00053 2.09766 A26 2.00354 0.00000 0.00000 0.00013 0.00013 2.00367 A27 1.69842 0.00003 0.00000 -0.00130 -0.00130 1.69712 A28 2.10651 0.00002 0.00000 -0.00013 -0.00013 2.10638 A29 1.66944 -0.00002 0.00000 -0.00048 -0.00048 1.66896 A30 1.71042 -0.00001 0.00000 0.00049 0.00049 1.71091 A31 1.88051 -0.00002 0.00000 0.00039 0.00039 1.88090 A32 1.53179 0.00000 0.00000 0.00114 0.00114 1.53294 A33 1.79140 0.00003 0.00000 -0.00019 -0.00019 1.79121 A34 2.30170 0.00001 0.00000 -0.00055 -0.00055 2.30115 A35 1.90608 -0.00001 0.00000 -0.00010 -0.00010 1.90599 A36 1.94114 0.00000 0.00000 -0.00017 -0.00017 1.94097 A37 1.88135 -0.00001 0.00000 -0.00048 -0.00048 1.88087 A38 1.53415 0.00000 0.00000 -0.00129 -0.00129 1.53286 A39 1.79111 0.00001 0.00000 0.00004 0.00004 1.79115 A40 2.30048 0.00001 0.00000 0.00070 0.00070 2.30119 A41 1.90597 -0.00001 0.00000 0.00003 0.00003 1.90600 A42 1.94070 0.00000 0.00000 0.00031 0.00031 1.94101 A43 2.02280 0.00000 0.00000 0.00003 0.00003 2.02283 A44 1.89792 0.00000 0.00000 -0.00005 -0.00005 1.89787 A45 1.89778 0.00000 0.00000 0.00008 0.00008 1.89787 A46 1.88860 0.00000 0.00000 -0.00006 -0.00006 1.88854 A47 1.88859 -0.00001 0.00000 -0.00003 -0.00003 1.88856 A48 1.86177 0.00002 0.00000 0.00002 0.00002 1.86180 A49 1.87446 0.00000 0.00000 0.00005 0.00005 1.87451 A50 1.87449 0.00001 0.00000 0.00003 0.00003 1.87451 D1 0.00349 0.00000 0.00000 -0.00353 -0.00353 -0.00004 D2 2.10299 -0.00001 0.00000 -0.00410 -0.00410 2.09889 D3 -2.15220 -0.00001 0.00000 -0.00399 -0.00399 -2.15619 D4 2.15998 0.00000 0.00000 -0.00385 -0.00385 2.15613 D5 -2.02370 -0.00001 0.00000 -0.00442 -0.00442 -2.02812 D6 0.00429 -0.00001 0.00000 -0.00431 -0.00431 -0.00002 D7 -2.09493 0.00000 0.00000 -0.00404 -0.00404 -2.09896 D8 0.00458 -0.00001 0.00000 -0.00461 -0.00461 -0.00003 D9 2.03257 -0.00001 0.00000 -0.00449 -0.00449 2.02808 D10 -0.58974 0.00002 0.00000 0.00294 0.00294 -0.58680 D11 2.95790 0.00001 0.00000 0.00163 0.00163 2.95953 D12 1.17160 0.00001 0.00000 0.00170 0.00170 1.17330 D13 -2.75276 0.00001 0.00000 0.00318 0.00318 -2.74958 D14 0.79488 0.00001 0.00000 0.00186 0.00186 0.79675 D15 -0.99142 0.00000 0.00000 0.00194 0.00194 -0.98948 D16 1.52509 0.00001 0.00000 0.00332 0.00332 1.52841 D17 -1.21045 0.00001 0.00000 0.00201 0.00201 -1.20845 D18 -2.99676 0.00000 0.00000 0.00208 0.00208 -2.99467 D19 0.58401 0.00001 0.00000 0.00284 0.00284 0.58685 D20 -2.96125 0.00000 0.00000 0.00182 0.00182 -2.95944 D21 -1.17502 -0.00001 0.00000 0.00170 0.00170 -1.17332 D22 -1.53165 0.00001 0.00000 0.00327 0.00327 -1.52837 D23 1.20627 0.00001 0.00000 0.00225 0.00225 1.20852 D24 2.99250 0.00000 0.00000 0.00213 0.00213 2.99464 D25 2.74642 0.00002 0.00000 0.00319 0.00319 2.74961 D26 -0.79885 0.00001 0.00000 0.00217 0.00217 -0.79668 D27 0.98738 0.00000 0.00000 0.00205 0.00205 0.98943 D28 -0.61509 0.00000 0.00000 -0.00092 -0.00092 -0.61601 D29 2.69959 0.00000 0.00000 -0.00052 -0.00052 2.69906 D30 2.95394 0.00001 0.00000 0.00026 0.00026 2.95420 D31 -0.01457 0.00000 0.00000 0.00065 0.00065 -0.01392 D32 1.15914 0.00002 0.00000 0.00090 0.00090 1.16004 D33 -1.80938 0.00001 0.00000 0.00130 0.00130 -1.80808 D34 1.10410 -0.00001 0.00000 -0.00114 -0.00114 1.10295 D35 -2.84827 0.00000 0.00000 -0.00118 -0.00118 -2.84945 D36 -0.90658 0.00000 0.00000 -0.00110 -0.00110 -0.90767 D37 -1.01586 -0.00001 0.00000 -0.00097 -0.00097 -1.01683 D38 1.31496 -0.00001 0.00000 -0.00101 -0.00101 1.31395 D39 -3.02653 0.00000 0.00000 -0.00093 -0.00093 -3.02746 D40 3.13600 -0.00001 0.00000 -0.00111 -0.00111 3.13489 D41 -0.81636 0.00000 0.00000 -0.00115 -0.00115 -0.81751 D42 1.12533 0.00000 0.00000 -0.00107 -0.00107 1.12427 D43 -0.00018 0.00000 0.00000 0.00015 0.00015 -0.00003 D44 -2.97009 0.00000 0.00000 0.00012 0.00012 -2.96997 D45 2.97013 0.00000 0.00000 -0.00023 -0.00023 2.96990 D46 0.00022 0.00000 0.00000 -0.00026 -0.00026 -0.00004 D47 0.61705 -0.00001 0.00000 -0.00103 -0.00103 0.61602 D48 -2.95467 0.00000 0.00000 0.00043 0.00043 -2.95424 D49 -1.16064 -0.00002 0.00000 0.00068 0.00068 -1.15996 D50 -2.69803 0.00000 0.00000 -0.00100 -0.00100 -2.69903 D51 0.01343 0.00000 0.00000 0.00046 0.00046 0.01389 D52 1.80746 -0.00001 0.00000 0.00071 0.00071 1.80817 D53 -1.10175 0.00001 0.00000 -0.00107 -0.00107 -1.10282 D54 2.85076 0.00000 0.00000 -0.00118 -0.00118 2.84958 D55 0.90900 0.00000 0.00000 -0.00120 -0.00120 0.90779 D56 1.01784 -0.00001 0.00000 -0.00087 -0.00087 1.01696 D57 -1.31284 -0.00002 0.00000 -0.00099 -0.00099 -1.31382 D58 3.02858 -0.00003 0.00000 -0.00101 -0.00101 3.02757 D59 -3.13372 0.00000 0.00000 -0.00101 -0.00101 -3.13473 D60 0.81879 -0.00001 0.00000 -0.00113 -0.00113 0.81767 D61 -1.12297 -0.00001 0.00000 -0.00115 -0.00115 -1.12412 D62 -0.00090 -0.00001 0.00000 0.00083 0.00083 -0.00007 D63 1.80754 -0.00002 0.00000 -0.00113 -0.00113 1.80641 D64 -1.93443 -0.00001 0.00000 0.00100 0.00100 -1.93343 D65 -1.80576 0.00000 0.00000 -0.00091 -0.00091 -1.80667 D66 0.00269 0.00000 0.00000 -0.00288 -0.00288 -0.00019 D67 2.54390 0.00000 0.00000 -0.00074 -0.00074 2.54316 D68 1.93260 0.00000 0.00000 0.00076 0.00076 1.93336 D69 -2.54214 0.00000 0.00000 -0.00121 -0.00121 -2.54335 D70 -0.00092 0.00000 0.00000 0.00093 0.00093 0.00000 D71 1.95637 -0.00001 0.00000 -0.00014 -0.00014 1.95623 D72 -0.03569 0.00000 0.00000 -0.00045 -0.00045 -0.03614 D73 -2.71180 0.00000 0.00000 0.00100 0.00100 -2.71080 D74 -1.95567 0.00001 0.00000 -0.00051 -0.00051 -1.95618 D75 0.03716 -0.00001 0.00000 -0.00102 -0.00102 0.03614 D76 2.71013 0.00000 0.00000 0.00081 0.00081 2.71095 D77 1.98603 0.00001 0.00000 0.00081 0.00081 1.98684 D78 -2.08640 0.00000 0.00000 0.00078 0.00078 -2.08562 D79 -0.05790 0.00001 0.00000 0.00073 0.00073 -0.05718 D80 -1.98666 -0.00001 0.00000 -0.00018 -0.00018 -1.98684 D81 2.08586 0.00000 0.00000 -0.00025 -0.00025 2.08562 D82 0.05736 0.00000 0.00000 -0.00018 -0.00018 0.05718 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.005419 0.001800 NO RMS Displacement 0.001266 0.001200 NO Predicted change in Energy=-3.574765D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.752902 -0.792820 1.413990 2 6 0 -0.734321 0.747668 1.447530 3 6 0 -1.092714 1.365400 0.120013 4 6 0 -2.014298 0.742834 -0.714902 5 6 0 -2.031286 -0.663062 -0.745479 6 6 0 -1.125443 -1.343401 0.061060 7 1 0 0.227684 -1.201530 1.730828 8 1 0 -1.462840 1.111924 2.201826 9 1 0 -0.918574 2.438910 0.053486 10 1 0 -2.588317 1.310815 -1.440077 11 1 0 -2.618509 -1.184945 -1.494340 12 1 0 -0.977266 -2.416905 -0.052128 13 1 0 -1.490370 -1.171879 2.152124 14 1 0 0.255665 1.118437 1.781357 15 6 0 0.642276 0.713406 -0.958644 16 6 0 0.625377 -0.687002 -0.989224 17 6 0 2.340582 -0.037704 0.413489 18 1 0 0.405224 1.448877 -1.703717 19 1 0 0.370912 -1.383350 -1.765490 20 1 0 2.176903 -0.059421 1.498566 21 1 0 3.388885 -0.043222 0.086302 22 8 0 1.673328 -1.182037 -0.182050 23 8 0 1.701450 1.147299 -0.131178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540965 0.000000 3 C 2.539244 1.507428 0.000000 4 C 2.912307 2.512862 1.390679 0.000000 5 C 2.512849 2.912313 2.396801 1.406331 0.000000 6 C 1.507430 2.539261 2.709640 2.396780 1.390654 7 H 1.108593 2.192050 3.305648 3.845599 3.394848 8 H 2.180079 1.110128 2.129598 2.991260 3.487164 9 H 3.510342 2.199456 1.089575 2.160487 3.390974 10 H 3.992459 3.477457 2.161872 1.085348 2.165396 11 H 3.477446 3.992463 3.382077 2.165393 1.085350 12 H 2.199430 3.510345 3.787980 3.390967 2.160477 13 H 1.110130 2.180074 3.274964 3.487186 2.991252 14 H 2.192047 1.108595 2.153876 3.394867 3.845619 15 C 3.137615 2.772339 2.144478 2.667894 3.014637 16 C 2.772415 3.137647 2.897343 3.014559 2.667928 17 C 3.337790 3.337825 3.720531 4.565904 4.565907 18 H 4.010805 3.423538 2.361520 2.707460 3.363791 19 H 3.423561 4.010770 3.640460 3.363572 2.707359 20 H 3.021388 3.021461 3.823731 4.807205 4.807180 21 H 4.413508 4.413533 4.697881 5.518532 5.518543 22 O 2.930089 3.489423 3.772489 4.193763 3.782982 23 O 3.489333 2.930017 2.813897 3.783002 4.193816 6 7 8 9 10 6 C 0.000000 7 H 2.153882 0.000000 8 H 3.274956 2.903752 0.000000 9 H 3.787972 4.168955 2.583115 0.000000 10 H 3.382052 4.929136 3.817029 2.508260 0.000000 11 H 2.161856 4.301488 4.502535 4.291605 2.496533 12 H 1.089577 2.471432 4.215296 4.857318 4.291595 13 H 2.129587 1.769203 2.284509 4.215333 4.502573 14 H 3.305681 2.320685 1.769208 2.471443 4.301498 15 C 2.897427 3.327481 3.818232 2.537325 3.320453 16 C 2.144604 2.796710 4.216584 3.639005 3.810823 17 C 3.720535 2.748492 4.357270 4.109175 5.435831 18 H 3.640631 4.341921 4.342403 2.412544 3.008298 19 H 2.361558 3.503971 5.032756 4.425056 4.015154 20 H 3.823679 2.271082 3.887718 4.232245 5.763722 21 H 4.697900 3.746910 5.417475 4.971545 6.315868 22 O 2.813941 2.397785 4.558582 4.459226 5.094955 23 O 3.772514 3.340067 3.931524 2.926924 4.487990 11 12 13 14 15 11 H 0.000000 12 H 2.508262 0.000000 13 H 3.817010 2.583039 0.000000 14 H 4.929162 4.168984 2.903731 0.000000 15 C 3.810961 3.639167 4.216557 2.796627 0.000000 16 C 3.320524 2.537553 3.818319 3.327525 1.400844 17 C 5.435858 4.109198 4.357223 2.748563 2.308931 18 H 4.015448 4.425302 5.032807 3.503898 1.073427 19 H 3.008243 2.412764 4.342440 4.341928 2.262968 20 H 5.763703 4.232158 3.887621 2.271227 2.998370 21 H 6.315912 4.971600 5.417437 3.746963 3.034512 22 O 4.487982 2.927017 3.931598 3.340197 2.293224 23 O 5.095058 4.459295 4.558483 2.397690 1.412378 16 17 18 19 20 16 C 0.000000 17 C 2.308922 0.000000 18 H 2.262951 3.230804 0.000000 19 H 1.073424 3.230837 2.833109 0.000000 20 H 2.998365 1.097567 3.958336 3.958339 0.000000 21 H 3.034500 1.098190 3.785863 3.785926 1.861089 22 O 1.412372 1.452375 3.293216 2.060120 2.082865 23 O 2.293216 1.452372 2.060104 3.293249 2.082857 21 22 23 21 H 0.000000 22 O 2.076547 0.000000 23 O 2.076554 2.330062 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703164 -0.770422 1.434477 2 6 0 -0.703165 0.770543 1.434426 3 6 0 -1.094126 1.354823 0.100969 4 6 0 -2.023409 0.703138 -0.702603 5 6 0 -2.023439 -0.703193 -0.702522 6 6 0 -1.094181 -1.354817 0.101085 7 1 0 0.288224 -1.160275 1.741304 8 1 0 -1.421859 1.142344 2.194443 9 1 0 -0.934665 2.428650 0.007997 10 1 0 -2.617997 1.248213 -1.428782 11 1 0 -2.618084 -1.248320 -1.428621 12 1 0 -0.934784 -2.428669 0.008271 13 1 0 -1.421842 -1.142165 2.194541 14 1 0 0.288222 1.160410 1.741244 15 6 0 0.628273 0.700438 -0.996258 16 6 0 0.628264 -0.700406 -0.996301 17 6 0 2.361308 -0.000051 0.359127 18 1 0 0.368105 1.416580 -1.752364 19 1 0 0.367953 -1.416528 -1.752375 20 1 0 2.218341 -0.000081 1.447343 21 1 0 3.403262 -0.000059 0.012207 22 8 0 1.697296 -1.165057 -0.198765 23 8 0 1.697324 1.165005 -0.198686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999975 1.0978110 1.0231993 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 383.3649200222 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 -0.001229 0.000028 0.000231 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.543300689213E-02 A.U. after 12 cycles NFock= 11 Conv=0.99D-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 0.000002784 -0.000000320 -0.000001436 2 6 0.000003621 -0.000000211 -0.000002664 3 6 -0.000025955 -0.000007476 -0.000015108 4 6 0.000016305 0.000020367 0.000014532 5 6 0.000005436 -0.000009963 0.000002115 6 6 -0.000019635 -0.000002319 0.000004092 7 1 0.000000373 0.000000152 -0.000000213 8 1 -0.000000654 -0.000000017 -0.000001110 9 1 -0.000003166 0.000001678 0.000003428 10 1 -0.000000156 -0.000000187 0.000001550 11 1 0.000000744 0.000000226 0.000000253 12 1 0.000001247 0.000000655 -0.000002015 13 1 -0.000000304 0.000000226 -0.000000669 14 1 -0.000000093 0.000000219 0.000000766 15 6 0.000007403 -0.000008151 -0.000008393 16 6 0.000007270 0.000003055 -0.000003158 17 6 0.000001585 0.000000331 0.000001348 18 1 -0.000002338 0.000001693 0.000002642 19 1 -0.000000448 -0.000001227 0.000003776 20 1 0.000000070 -0.000000461 -0.000000322 21 1 0.000000049 0.000000404 -0.000000021 22 8 0.000001384 0.000000868 -0.000000862 23 8 0.000004478 0.000000459 0.000001467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025955 RMS 0.000006352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023264 RMS 0.000002648 Search for a saddle point. Step number 19 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 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04878 0.00108 0.00321 0.00422 0.00437 Eigenvalues --- 0.01059 0.01197 0.01519 0.01730 0.02070 Eigenvalues --- 0.02323 0.02385 0.02732 0.02997 0.03130 Eigenvalues --- 0.03310 0.03593 0.03743 0.04129 0.04198 Eigenvalues --- 0.04599 0.05608 0.05690 0.06086 0.06476 Eigenvalues --- 0.06671 0.06827 0.07016 0.07148 0.07709 Eigenvalues --- 0.08478 0.08644 0.09010 0.09116 0.10024 Eigenvalues --- 0.10083 0.10407 0.12309 0.14723 0.20170 Eigenvalues --- 0.23611 0.24150 0.24295 0.25133 0.25236 Eigenvalues --- 0.25274 0.25879 0.26197 0.26322 0.26608 Eigenvalues --- 0.26897 0.27472 0.28843 0.31569 0.31998 Eigenvalues --- 0.32324 0.33351 0.34165 0.35029 0.37631 Eigenvalues --- 0.43349 0.47346 0.62028 Eigenvectors required to have negative eigenvalues: R16 R10 D69 D67 D76 1 0.56456 0.51539 -0.17708 0.16720 0.15045 D63 D73 D29 R17 D65 1 -0.14081 -0.14013 0.13717 -0.13090 0.13017 RFO step: Lambda0=5.706083377D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R2 2.84863 0.00000 0.00000 0.00001 0.00001 2.84864 R3 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R4 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R5 2.84863 0.00000 0.00000 0.00001 0.00001 2.84864 R6 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R7 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R8 2.62800 -0.00002 0.00000 -0.00005 -0.00005 2.62796 R9 2.05900 0.00000 0.00000 0.00001 0.00001 2.05901 R10 4.05248 0.00001 0.00000 0.00004 0.00004 4.05251 R11 2.65758 0.00001 0.00000 0.00000 0.00000 2.65758 R12 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R13 2.62795 -0.00001 0.00000 0.00003 0.00003 2.62798 R14 2.05101 0.00000 0.00000 -0.00001 -0.00001 2.05101 R15 2.05900 0.00000 0.00000 0.00000 0.00000 2.05901 R16 4.05271 0.00001 0.00000 -0.00034 -0.00034 4.05238 R17 2.64721 0.00000 0.00000 0.00004 0.00004 2.64725 R18 2.02848 0.00000 0.00000 0.00000 0.00000 2.02848 R19 2.66901 0.00001 0.00000 0.00000 0.00000 2.66901 R20 2.02848 0.00000 0.00000 0.00001 0.00001 2.02848 R21 2.66900 0.00000 0.00000 0.00002 0.00002 2.66902 R22 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R23 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R24 2.74459 0.00000 0.00000 -0.00001 -0.00001 2.74458 R25 2.74459 0.00000 0.00000 0.00000 0.00000 2.74459 A1 1.96887 0.00000 0.00000 -0.00001 -0.00001 1.96886 A2 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A3 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A4 1.91820 0.00000 0.00000 0.00000 0.00000 1.91819 A5 1.88375 0.00000 0.00000 0.00000 0.00000 1.88375 A6 1.84594 0.00000 0.00000 0.00001 0.00001 1.84595 A7 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A8 1.91229 0.00000 0.00000 0.00000 0.00000 1.91229 A9 1.93015 0.00000 0.00000 0.00001 0.00001 1.93015 A10 1.88377 0.00000 0.00000 -0.00001 -0.00001 1.88376 A11 1.91819 0.00000 0.00000 0.00000 0.00000 1.91819 A12 1.84595 0.00000 0.00000 0.00000 0.00000 1.84595 A13 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A14 2.00372 0.00000 0.00000 -0.00003 -0.00003 2.00368 A15 1.69715 0.00000 0.00000 -0.00005 -0.00005 1.69710 A16 2.10636 0.00000 0.00000 0.00001 0.00001 2.10637 A17 1.66901 0.00000 0.00000 0.00000 0.00000 1.66902 A18 1.71079 0.00000 0.00000 0.00011 0.00011 1.71090 A19 2.05849 0.00000 0.00000 0.00001 0.00001 2.05850 A20 2.11454 0.00000 0.00000 0.00001 0.00001 2.11454 A21 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A22 2.05849 0.00000 0.00000 -0.00001 -0.00001 2.05848 A23 2.09697 0.00000 0.00000 0.00001 0.00001 2.09699 A24 2.11455 0.00000 0.00000 0.00000 0.00000 2.11455 A25 2.09766 0.00000 0.00000 -0.00003 -0.00003 2.09763 A26 2.00367 0.00000 0.00000 0.00001 0.00001 2.00368 A27 1.69712 0.00000 0.00000 0.00003 0.00003 1.69715 A28 2.10638 0.00000 0.00000 -0.00002 -0.00002 2.10636 A29 1.66896 0.00000 0.00000 0.00007 0.00007 1.66903 A30 1.71091 0.00000 0.00000 -0.00002 -0.00002 1.71089 A31 1.88090 0.00000 0.00000 -0.00002 -0.00002 1.88088 A32 1.53294 0.00000 0.00000 -0.00006 -0.00006 1.53288 A33 1.79121 0.00000 0.00000 0.00004 0.00004 1.79126 A34 2.30115 0.00000 0.00000 0.00003 0.00003 2.30117 A35 1.90599 0.00000 0.00000 0.00000 0.00000 1.90599 A36 1.94097 0.00000 0.00000 0.00000 0.00000 1.94097 A37 1.88087 0.00000 0.00000 0.00003 0.00003 1.88090 A38 1.53286 0.00000 0.00000 0.00011 0.00011 1.53297 A39 1.79115 0.00000 0.00000 0.00007 0.00007 1.79123 A40 2.30119 0.00000 0.00000 -0.00005 -0.00005 2.30114 A41 1.90600 0.00000 0.00000 -0.00002 -0.00002 1.90598 A42 1.94101 0.00000 0.00000 -0.00004 -0.00004 1.94096 A43 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A44 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A45 1.89787 0.00000 0.00000 0.00001 0.00001 1.89787 A46 1.88854 0.00000 0.00000 0.00001 0.00001 1.88855 A47 1.88856 0.00000 0.00000 -0.00001 -0.00001 1.88855 A48 1.86180 0.00000 0.00000 0.00000 0.00000 1.86180 A49 1.87451 0.00000 0.00000 0.00001 0.00001 1.87452 A50 1.87451 0.00000 0.00000 0.00000 0.00000 1.87452 D1 -0.00004 0.00000 0.00000 0.00007 0.00007 0.00002 D2 2.09889 0.00000 0.00000 0.00005 0.00005 2.09895 D3 -2.15619 0.00000 0.00000 0.00006 0.00006 -2.15613 D4 2.15613 0.00000 0.00000 0.00006 0.00006 2.15619 D5 -2.02812 0.00000 0.00000 0.00004 0.00004 -2.02808 D6 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00003 D7 -2.09896 0.00000 0.00000 0.00007 0.00007 -2.09889 D8 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00003 D9 2.02808 0.00000 0.00000 0.00006 0.00006 2.02813 D10 -0.58680 0.00000 0.00000 -0.00008 -0.00008 -0.58688 D11 2.95953 0.00000 0.00000 0.00001 0.00001 2.95953 D12 1.17330 0.00000 0.00000 0.00001 0.00001 1.17331 D13 -2.74958 0.00000 0.00000 -0.00007 -0.00007 -2.74965 D14 0.79675 0.00000 0.00000 0.00002 0.00002 0.79677 D15 -0.98948 0.00000 0.00000 0.00002 0.00002 -0.98946 D16 1.52841 0.00000 0.00000 -0.00008 -0.00008 1.52833 D17 -1.20845 0.00000 0.00000 0.00001 0.00001 -1.20844 D18 -2.99467 0.00000 0.00000 0.00001 0.00001 -2.99467 D19 0.58685 0.00000 0.00000 -0.00002 -0.00002 0.58683 D20 -2.95944 0.00000 0.00000 -0.00009 -0.00009 -2.95953 D21 -1.17332 0.00000 0.00000 0.00001 0.00001 -1.17332 D22 -1.52837 0.00000 0.00000 -0.00001 -0.00001 -1.52838 D23 1.20852 0.00000 0.00000 -0.00008 -0.00008 1.20845 D24 2.99464 0.00000 0.00000 0.00002 0.00002 2.99466 D25 2.74961 0.00000 0.00000 -0.00001 -0.00001 2.74960 D26 -0.79668 0.00000 0.00000 -0.00008 -0.00008 -0.79676 D27 0.98943 0.00000 0.00000 0.00002 0.00002 0.98945 D28 -0.61601 0.00000 0.00000 -0.00002 -0.00002 -0.61603 D29 2.69906 0.00000 0.00000 -0.00008 -0.00008 2.69898 D30 2.95420 0.00000 0.00000 0.00007 0.00007 2.95426 D31 -0.01392 0.00000 0.00000 0.00000 0.00000 -0.01392 D32 1.16004 0.00000 0.00000 -0.00007 -0.00007 1.15996 D33 -1.80808 0.00000 0.00000 -0.00014 -0.00014 -1.80822 D34 1.10295 0.00000 0.00000 -0.00002 -0.00002 1.10294 D35 -2.84945 0.00000 0.00000 -0.00002 -0.00002 -2.84947 D36 -0.90767 0.00000 0.00000 -0.00003 -0.00003 -0.90771 D37 -1.01683 0.00000 0.00000 -0.00001 -0.00001 -1.01684 D38 1.31395 0.00000 0.00000 -0.00001 -0.00001 1.31394 D39 -3.02746 0.00000 0.00000 -0.00002 -0.00002 -3.02748 D40 3.13489 0.00000 0.00000 -0.00004 -0.00004 3.13485 D41 -0.81751 0.00000 0.00000 -0.00004 -0.00004 -0.81755 D42 1.12427 0.00000 0.00000 -0.00005 -0.00005 1.12421 D43 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D44 -2.96997 0.00000 0.00000 -0.00002 -0.00002 -2.96999 D45 2.96990 0.00000 0.00000 0.00006 0.00006 2.96997 D46 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D47 0.61602 0.00000 0.00000 0.00005 0.00005 0.61607 D48 -2.95424 0.00000 0.00000 -0.00004 -0.00004 -2.95427 D49 -1.15996 0.00000 0.00000 -0.00002 -0.00002 -1.15998 D50 -2.69903 0.00000 0.00000 0.00008 0.00008 -2.69896 D51 0.01389 0.00000 0.00000 -0.00001 -0.00001 0.01388 D52 1.80817 0.00000 0.00000 0.00001 0.00001 1.80818 D53 -1.10282 0.00000 0.00000 -0.00003 -0.00003 -1.10285 D54 2.84958 0.00000 0.00000 -0.00003 -0.00003 2.84955 D55 0.90779 0.00000 0.00000 -0.00001 -0.00001 0.90778 D56 1.01696 0.00000 0.00000 -0.00004 -0.00004 1.01692 D57 -1.31382 0.00000 0.00000 -0.00004 -0.00004 -1.31386 D58 3.02757 0.00000 0.00000 -0.00002 -0.00002 3.02755 D59 -3.13473 0.00000 0.00000 -0.00005 -0.00005 -3.13478 D60 0.81767 0.00000 0.00000 -0.00004 -0.00004 0.81762 D61 -1.12412 0.00000 0.00000 -0.00003 -0.00003 -1.12415 D62 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00005 D63 1.80641 0.00000 0.00000 0.00018 0.00018 1.80659 D64 -1.93343 0.00000 0.00000 -0.00006 -0.00006 -1.93349 D65 -1.80667 0.00000 0.00000 0.00012 0.00012 -1.80655 D66 -0.00019 0.00000 0.00000 0.00028 0.00028 0.00009 D67 2.54316 0.00000 0.00000 0.00003 0.00003 2.54319 D68 1.93336 0.00000 0.00000 0.00007 0.00007 1.93343 D69 -2.54335 0.00000 0.00000 0.00023 0.00023 -2.54312 D70 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D71 1.95623 0.00000 0.00000 -0.00001 -0.00001 1.95622 D72 -0.03614 0.00000 0.00000 -0.00001 -0.00001 -0.03616 D73 -2.71080 0.00000 0.00000 -0.00006 -0.00006 -2.71086 D74 -1.95618 0.00000 0.00000 -0.00001 -0.00001 -1.95619 D75 0.03614 0.00000 0.00000 0.00005 0.00005 0.03619 D76 2.71095 0.00000 0.00000 -0.00015 -0.00015 2.71080 D77 1.98684 0.00000 0.00000 -0.00005 -0.00005 1.98679 D78 -2.08562 0.00000 0.00000 -0.00005 -0.00005 -2.08567 D79 -0.05718 0.00000 0.00000 -0.00006 -0.00006 -0.05723 D80 -1.98684 0.00000 0.00000 0.00004 0.00004 -1.98680 D81 2.08562 0.00000 0.00000 0.00004 0.00004 2.08566 D82 0.05718 0.00000 0.00000 0.00004 0.00004 0.05722 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000175 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-8.394780D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.541 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5074 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1086 -DE/DX = 0.0 ! ! R4 R(1,13) 1.1101 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5074 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1101 -DE/DX = 0.0 ! ! R7 R(2,14) 1.1086 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3907 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0896 -DE/DX = 0.0 ! ! R10 R(3,15) 2.1445 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0853 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3907 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0854 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0896 -DE/DX = 0.0 ! ! R16 R(6,16) 2.1446 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4008 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0734 -DE/DX = 0.0 ! ! R19 R(15,23) 1.4124 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0734 -DE/DX = 0.0 ! ! R21 R(16,22) 1.4124 -DE/DX = 0.0 ! ! R22 R(17,20) 1.0976 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0982 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4524 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4524 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.8081 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.5897 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.5657 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.9045 -DE/DX = 0.0 ! ! A5 A(6,1,13) 107.9309 -DE/DX = 0.0 ! ! A6 A(7,1,13) 105.7645 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8071 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.5661 -DE/DX = 0.0 ! ! A9 A(1,2,14) 110.5893 -DE/DX = 0.0 ! ! A10 A(3,2,8) 107.932 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.9041 -DE/DX = 0.0 ! ! A12 A(8,2,14) 105.7649 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.1864 -DE/DX = 0.0 ! ! A14 A(2,3,9) 114.8044 -DE/DX = 0.0 ! ! A15 A(2,3,15) 97.2395 -DE/DX = 0.0 ! ! A16 A(4,3,9) 120.6855 -DE/DX = 0.0 ! ! A17 A(4,3,15) 95.6275 -DE/DX = 0.0 ! ! A18 A(9,3,15) 98.0209 -DE/DX = 0.0 ! ! A19 A(3,4,5) 117.9429 -DE/DX = 0.0 ! ! A20 A(3,4,10) 121.1541 -DE/DX = 0.0 ! ! A21 A(5,4,10) 120.1483 -DE/DX = 0.0 ! ! A22 A(4,5,6) 117.943 -DE/DX = 0.0 ! ! A23 A(4,5,11) 120.1478 -DE/DX = 0.0 ! ! A24 A(6,5,11) 121.1546 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.1869 -DE/DX = 0.0 ! ! A26 A(1,6,12) 114.8019 -DE/DX = 0.0 ! ! A27 A(1,6,16) 97.238 -DE/DX = 0.0 ! ! A28 A(5,6,12) 120.6866 -DE/DX = 0.0 ! ! A29 A(5,6,16) 95.6245 -DE/DX = 0.0 ! ! A30 A(12,6,16) 98.0279 -DE/DX = 0.0 ! ! A31 A(3,15,16) 107.7678 -DE/DX = 0.0 ! ! A32 A(3,15,18) 87.8309 -DE/DX = 0.0 ! ! A33 A(3,15,23) 102.629 -DE/DX = 0.0 ! ! A34 A(16,15,18) 131.8461 -DE/DX = 0.0 ! ! A35 A(16,15,23) 109.2049 -DE/DX = 0.0 ! ! A36 A(18,15,23) 111.2094 -DE/DX = 0.0 ! ! A37 A(6,16,15) 107.7661 -DE/DX = 0.0 ! ! A38 A(6,16,19) 87.8266 -DE/DX = 0.0 ! ! A39 A(6,16,22) 102.6256 -DE/DX = 0.0 ! ! A40 A(15,16,19) 131.8483 -DE/DX = 0.0 ! ! A41 A(15,16,22) 109.2059 -DE/DX = 0.0 ! ! A42 A(19,16,22) 111.2114 -DE/DX = 0.0 ! ! A43 A(20,17,21) 115.8997 -DE/DX = 0.0 ! ! A44 A(20,17,22) 108.7401 -DE/DX = 0.0 ! ! A45 A(20,17,23) 108.7397 -DE/DX = 0.0 ! ! A46 A(21,17,22) 108.2056 -DE/DX = 0.0 ! ! A47 A(21,17,23) 108.2063 -DE/DX = 0.0 ! ! A48 A(22,17,23) 106.6731 -DE/DX = 0.0 ! ! A49 A(16,22,17) 107.4014 -DE/DX = 0.0 ! ! A50 A(15,23,17) 107.4017 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0025 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 120.2577 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -123.5406 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 123.5372 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -116.2026 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) -0.0009 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -120.2617 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) -0.0015 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) 116.2002 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -33.6211 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 169.5685 -DE/DX = 0.0 ! ! D12 D(2,1,6,16) 67.2251 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -157.5394 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 45.6502 -DE/DX = 0.0 ! ! D15 D(7,1,6,16) -56.6932 -DE/DX = 0.0 ! ! D16 D(13,1,6,5) 87.5716 -DE/DX = 0.0 ! ! D17 D(13,1,6,12) -69.2388 -DE/DX = 0.0 ! ! D18 D(13,1,6,16) -171.5822 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 33.6241 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) -169.5633 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) -67.2265 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -87.5693 -DE/DX = 0.0 ! ! D23 D(8,2,3,9) 69.2433 -DE/DX = 0.0 ! ! D24 D(8,2,3,15) 171.5801 -DE/DX = 0.0 ! ! D25 D(14,2,3,4) 157.5408 -DE/DX = 0.0 ! ! D26 D(14,2,3,9) -45.6466 -DE/DX = 0.0 ! ! D27 D(14,2,3,15) 56.6902 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -35.2946 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) 154.6448 -DE/DX = 0.0 ! ! D30 D(9,3,4,5) 169.2629 -DE/DX = 0.0 ! ! D31 D(9,3,4,10) -0.7976 -DE/DX = 0.0 ! ! D32 D(15,3,4,5) 66.4652 -DE/DX = 0.0 ! ! D33 D(15,3,4,10) -103.5953 -DE/DX = 0.0 ! ! D34 D(2,3,15,16) 63.1947 -DE/DX = 0.0 ! ! D35 D(2,3,15,18) -163.2613 -DE/DX = 0.0 ! ! D36 D(2,3,15,23) -52.0058 -DE/DX = 0.0 ! ! D37 D(4,3,15,16) -58.2602 -DE/DX = 0.0 ! ! D38 D(4,3,15,18) 75.2839 -DE/DX = 0.0 ! ! D39 D(4,3,15,23) -173.4606 -DE/DX = 0.0 ! ! D40 D(9,3,15,16) 179.6162 -DE/DX = 0.0 ! ! D41 D(9,3,15,18) -46.8398 -DE/DX = 0.0 ! ! D42 D(9,3,15,23) 64.4157 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -0.0015 -DE/DX = 0.0 ! ! D44 D(3,4,5,11) -170.1668 -DE/DX = 0.0 ! ! D45 D(10,4,5,6) 170.163 -DE/DX = 0.0 ! ! D46 D(10,4,5,11) -0.0023 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 35.2954 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -169.2654 -DE/DX = 0.0 ! ! D49 D(4,5,6,16) -66.4609 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -154.6433 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 0.7959 -DE/DX = 0.0 ! ! D52 D(11,5,6,16) 103.6004 -DE/DX = 0.0 ! ! D53 D(1,6,16,15) -63.1867 -DE/DX = 0.0 ! ! D54 D(1,6,16,19) 163.2689 -DE/DX = 0.0 ! ! D55 D(1,6,16,22) 52.0126 -DE/DX = 0.0 ! ! D56 D(5,6,16,15) 58.2677 -DE/DX = 0.0 ! ! D57 D(5,6,16,19) -75.2766 -DE/DX = 0.0 ! ! D58 D(5,6,16,22) 173.467 -DE/DX = 0.0 ! ! D59 D(12,6,16,15) -179.6068 -DE/DX = 0.0 ! ! D60 D(12,6,16,19) 46.8489 -DE/DX = 0.0 ! ! D61 D(12,6,16,22) -64.4075 -DE/DX = 0.0 ! ! D62 D(3,15,16,6) -0.0041 -DE/DX = 0.0 ! ! D63 D(3,15,16,19) 103.4996 -DE/DX = 0.0 ! ! D64 D(3,15,16,22) -110.7773 -DE/DX = 0.0 ! ! D65 D(18,15,16,6) -103.5146 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) -0.0108 -DE/DX = 0.0 ! ! D67 D(18,15,16,22) 145.7123 -DE/DX = 0.0 ! ! D68 D(23,15,16,6) 110.7733 -DE/DX = 0.0 ! ! D69 D(23,15,16,19) -145.723 -DE/DX = 0.0 ! ! D70 D(23,15,16,22) 0.0001 -DE/DX = 0.0 ! ! D71 D(3,15,23,17) 112.0838 -DE/DX = 0.0 ! ! D72 D(16,15,23,17) -2.0709 -DE/DX = 0.0 ! ! D73 D(18,15,23,17) -155.3173 -DE/DX = 0.0 ! ! D74 D(6,16,22,17) -112.0809 -DE/DX = 0.0 ! ! D75 D(15,16,22,17) 2.0707 -DE/DX = 0.0 ! ! D76 D(19,16,22,17) 155.3259 -DE/DX = 0.0 ! ! D77 D(20,17,22,16) 113.8374 -DE/DX = 0.0 ! ! D78 D(21,17,22,16) -119.4974 -DE/DX = 0.0 ! ! D79 D(23,17,22,16) -3.276 -DE/DX = 0.0 ! ! D80 D(20,17,23,15) -113.8376 -DE/DX = 0.0 ! ! D81 D(21,17,23,15) 119.4971 -DE/DX = 0.0 ! ! D82 D(22,17,23,15) 3.2761 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.752902 -0.792820 1.413990 2 6 0 -0.734321 0.747668 1.447530 3 6 0 -1.092714 1.365400 0.120013 4 6 0 -2.014298 0.742834 -0.714902 5 6 0 -2.031286 -0.663062 -0.745479 6 6 0 -1.125443 -1.343401 0.061060 7 1 0 0.227684 -1.201530 1.730828 8 1 0 -1.462840 1.111924 2.201826 9 1 0 -0.918574 2.438910 0.053486 10 1 0 -2.588317 1.310815 -1.440077 11 1 0 -2.618509 -1.184945 -1.494340 12 1 0 -0.977266 -2.416905 -0.052128 13 1 0 -1.490370 -1.171879 2.152124 14 1 0 0.255665 1.118437 1.781357 15 6 0 0.642276 0.713406 -0.958644 16 6 0 0.625377 -0.687002 -0.989224 17 6 0 2.340582 -0.037704 0.413489 18 1 0 0.405224 1.448877 -1.703717 19 1 0 0.370912 -1.383350 -1.765490 20 1 0 2.176903 -0.059421 1.498566 21 1 0 3.388885 -0.043222 0.086302 22 8 0 1.673328 -1.182037 -0.182050 23 8 0 1.701450 1.147299 -0.131178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540965 0.000000 3 C 2.539244 1.507428 0.000000 4 C 2.912307 2.512862 1.390679 0.000000 5 C 2.512849 2.912313 2.396801 1.406331 0.000000 6 C 1.507430 2.539261 2.709640 2.396780 1.390654 7 H 1.108593 2.192050 3.305648 3.845599 3.394848 8 H 2.180079 1.110128 2.129598 2.991260 3.487164 9 H 3.510342 2.199456 1.089575 2.160487 3.390974 10 H 3.992459 3.477457 2.161872 1.085348 2.165396 11 H 3.477446 3.992463 3.382077 2.165393 1.085350 12 H 2.199430 3.510345 3.787980 3.390967 2.160477 13 H 1.110130 2.180074 3.274964 3.487186 2.991252 14 H 2.192047 1.108595 2.153876 3.394867 3.845619 15 C 3.137615 2.772339 2.144478 2.667894 3.014637 16 C 2.772415 3.137647 2.897343 3.014559 2.667928 17 C 3.337790 3.337825 3.720531 4.565904 4.565907 18 H 4.010805 3.423538 2.361520 2.707460 3.363791 19 H 3.423561 4.010770 3.640460 3.363572 2.707359 20 H 3.021388 3.021461 3.823731 4.807205 4.807180 21 H 4.413508 4.413533 4.697881 5.518532 5.518543 22 O 2.930089 3.489423 3.772489 4.193763 3.782982 23 O 3.489333 2.930017 2.813897 3.783002 4.193816 6 7 8 9 10 6 C 0.000000 7 H 2.153882 0.000000 8 H 3.274956 2.903752 0.000000 9 H 3.787972 4.168955 2.583115 0.000000 10 H 3.382052 4.929136 3.817029 2.508260 0.000000 11 H 2.161856 4.301488 4.502535 4.291605 2.496533 12 H 1.089577 2.471432 4.215296 4.857318 4.291595 13 H 2.129587 1.769203 2.284509 4.215333 4.502573 14 H 3.305681 2.320685 1.769208 2.471443 4.301498 15 C 2.897427 3.327481 3.818232 2.537325 3.320453 16 C 2.144604 2.796710 4.216584 3.639005 3.810823 17 C 3.720535 2.748492 4.357270 4.109175 5.435831 18 H 3.640631 4.341921 4.342403 2.412544 3.008298 19 H 2.361558 3.503971 5.032756 4.425056 4.015154 20 H 3.823679 2.271082 3.887718 4.232245 5.763722 21 H 4.697900 3.746910 5.417475 4.971545 6.315868 22 O 2.813941 2.397785 4.558582 4.459226 5.094955 23 O 3.772514 3.340067 3.931524 2.926924 4.487990 11 12 13 14 15 11 H 0.000000 12 H 2.508262 0.000000 13 H 3.817010 2.583039 0.000000 14 H 4.929162 4.168984 2.903731 0.000000 15 C 3.810961 3.639167 4.216557 2.796627 0.000000 16 C 3.320524 2.537553 3.818319 3.327525 1.400844 17 C 5.435858 4.109198 4.357223 2.748563 2.308931 18 H 4.015448 4.425302 5.032807 3.503898 1.073427 19 H 3.008243 2.412764 4.342440 4.341928 2.262968 20 H 5.763703 4.232158 3.887621 2.271227 2.998370 21 H 6.315912 4.971600 5.417437 3.746963 3.034512 22 O 4.487982 2.927017 3.931598 3.340197 2.293224 23 O 5.095058 4.459295 4.558483 2.397690 1.412378 16 17 18 19 20 16 C 0.000000 17 C 2.308922 0.000000 18 H 2.262951 3.230804 0.000000 19 H 1.073424 3.230837 2.833109 0.000000 20 H 2.998365 1.097567 3.958336 3.958339 0.000000 21 H 3.034500 1.098190 3.785863 3.785926 1.861089 22 O 1.412372 1.452375 3.293216 2.060120 2.082865 23 O 2.293216 1.452372 2.060104 3.293249 2.082857 21 22 23 21 H 0.000000 22 O 2.076547 0.000000 23 O 2.076554 2.330062 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703164 -0.770422 1.434477 2 6 0 -0.703165 0.770543 1.434426 3 6 0 -1.094126 1.354823 0.100969 4 6 0 -2.023409 0.703138 -0.702603 5 6 0 -2.023439 -0.703193 -0.702522 6 6 0 -1.094181 -1.354817 0.101085 7 1 0 0.288224 -1.160275 1.741304 8 1 0 -1.421859 1.142344 2.194443 9 1 0 -0.934665 2.428650 0.007997 10 1 0 -2.617997 1.248213 -1.428782 11 1 0 -2.618084 -1.248320 -1.428621 12 1 0 -0.934784 -2.428669 0.008271 13 1 0 -1.421842 -1.142165 2.194541 14 1 0 0.288222 1.160410 1.741244 15 6 0 0.628273 0.700438 -0.996258 16 6 0 0.628264 -0.700406 -0.996301 17 6 0 2.361308 -0.000051 0.359127 18 1 0 0.368105 1.416580 -1.752364 19 1 0 0.367953 -1.416528 -1.752375 20 1 0 2.218341 -0.000081 1.447343 21 1 0 3.403262 -0.000059 0.012207 22 8 0 1.697296 -1.165057 -0.198765 23 8 0 1.697324 1.165005 -0.198686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999975 1.0978110 1.0231993 ********************************************************************** 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 -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59962 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47426 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30819 -0.30190 Alpha virt. eigenvalues -- 0.01161 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23449 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94749 1 1 C 1S 0.08108 0.32370 -0.02502 -0.30792 -0.28342 2 1PX 0.01142 -0.03523 -0.00481 -0.00652 -0.03096 3 1PY 0.01308 0.04998 0.01502 -0.05624 -0.05027 4 1PZ -0.02366 -0.07932 0.01048 -0.03811 -0.04073 5 2 C 1S 0.08108 0.32370 0.02499 -0.30788 -0.28393 6 1PX 0.01142 -0.03522 0.00482 -0.00652 -0.03090 7 1PY -0.01308 -0.04998 0.01502 0.05626 0.04997 8 1PZ -0.02366 -0.07932 -0.01047 -0.03813 -0.04055 9 3 C 1S 0.07568 0.34945 0.04556 -0.01410 0.04324 10 1PX 0.01825 -0.03886 0.01517 -0.02024 -0.12736 11 1PY -0.02592 -0.10882 0.00250 0.00167 -0.03216 12 1PZ 0.00111 0.00650 -0.00276 -0.13298 -0.13713 13 4 C 1S 0.05036 0.35475 0.01499 0.14092 0.38437 14 1PX 0.02395 0.08927 0.00891 0.01440 -0.01181 15 1PY -0.00886 -0.06370 0.01133 -0.03195 -0.09523 16 1PZ 0.01353 0.07422 0.00400 -0.03793 -0.02312 17 5 C 1S 0.05036 0.35476 -0.01504 0.14089 0.38490 18 1PX 0.02395 0.08928 -0.00892 0.01439 -0.01163 19 1PY 0.00886 0.06370 0.01132 0.03197 0.09485 20 1PZ 0.01353 0.07422 -0.00401 -0.03795 -0.02299 21 6 C 1S 0.07568 0.34944 -0.04559 -0.01417 0.04425 22 1PX 0.01825 -0.03886 -0.01516 -0.02024 -0.12743 23 1PY 0.02592 0.10882 0.00249 -0.00167 0.03211 24 1PZ 0.00111 0.00649 0.00276 -0.13298 -0.13713 25 7 H 1S 0.04719 0.11257 -0.02051 -0.14378 -0.13417 26 8 H 1S 0.02515 0.12582 0.00897 -0.14068 -0.12424 27 9 H 1S 0.02719 0.11187 0.02570 0.00012 -0.00080 28 10 H 1S 0.01265 0.10626 0.00632 0.06575 0.16440 29 11 H 1S 0.01265 0.10626 -0.00634 0.06573 0.16464 30 12 H 1S 0.02719 0.11187 -0.02571 0.00008 -0.00033 31 13 H 1S 0.02515 0.12582 -0.00898 -0.14070 -0.12400 32 14 H 1S 0.04719 0.11257 0.02050 -0.14376 -0.13440 33 15 C 1S 0.29181 0.07909 0.15747 0.36396 -0.22071 34 1PX 0.13047 -0.09776 0.11556 -0.00272 -0.01703 35 1PY -0.07006 -0.01762 0.11103 -0.07828 0.04165 36 1PZ 0.10479 -0.00691 0.08468 -0.04912 0.00418 37 16 C 1S 0.29182 0.07906 -0.15746 0.36396 -0.22053 38 1PX 0.13048 -0.09777 -0.11554 -0.00272 -0.01715 39 1PY 0.07005 0.01764 0.11105 0.07829 -0.04178 40 1PZ 0.10480 -0.00692 -0.08467 -0.04911 0.00418 41 17 C 1S 0.33187 -0.11907 0.00001 -0.34959 0.29620 42 1PX -0.15155 0.02324 0.00000 -0.02436 0.03453 43 1PY 0.00000 0.00001 0.25060 0.00000 0.00008 44 1PZ -0.11792 0.04121 0.00000 -0.04428 0.00186 45 18 H 1S 0.07241 0.05048 0.06544 0.16181 -0.08349 46 19 H 1S 0.07241 0.05048 -0.06544 0.16180 -0.08333 47 20 H 1S 0.10829 -0.02762 0.00000 -0.18248 0.12004 48 21 H 1S 0.10120 -0.04737 0.00000 -0.15741 0.14580 49 22 O 1S 0.47132 -0.14693 -0.62423 -0.04707 0.05190 50 1PX -0.05741 -0.03527 0.05467 -0.16515 0.14863 51 1PY 0.21080 -0.05206 -0.08857 -0.04777 0.05370 52 1PZ -0.03220 -0.00507 0.03464 -0.15668 0.10291 53 23 O 1S 0.47130 -0.14685 0.62426 -0.04708 0.05212 54 1PX -0.05742 -0.03528 -0.05467 -0.16515 0.14875 55 1PY -0.21080 0.05205 -0.08858 0.04779 -0.05377 56 1PZ -0.03222 -0.00507 -0.03464 -0.15668 0.10296 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 1 1 C 1S -0.23481 -0.02634 -0.17096 0.31602 -0.15476 2 1PX 0.02798 0.02641 0.01190 0.02754 -0.03888 3 1PY 0.13931 -0.00033 0.09399 -0.17131 -0.15153 4 1PZ 0.07885 -0.00224 -0.00723 0.03228 -0.19135 5 2 C 1S 0.23423 -0.02638 0.17100 -0.31601 -0.15477 6 1PX -0.02804 0.02641 -0.01190 -0.02754 -0.03887 7 1PY 0.13940 0.00031 0.09396 -0.17133 0.15151 8 1PZ -0.07895 -0.00223 0.00725 -0.03226 -0.19136 9 3 C 1S 0.45400 -0.02357 0.05752 0.06512 0.36562 10 1PX -0.03394 0.04072 -0.02486 -0.17616 0.02622 11 1PY 0.01880 -0.00081 -0.00323 -0.00866 0.13715 12 1PZ 0.00191 -0.01771 0.11104 -0.23802 -0.01593 13 4 C 1S 0.23812 -0.07764 -0.00976 0.29743 -0.19334 14 1PX 0.07874 0.02541 -0.00872 0.01659 0.17509 15 1PY 0.16934 0.01738 -0.00565 0.19921 0.22351 16 1PZ 0.06388 -0.01098 0.02737 -0.01130 0.15040 17 5 C 1S -0.23730 -0.07764 0.00979 -0.29739 -0.19336 18 1PX -0.07876 0.02541 0.00870 -0.01660 0.17509 19 1PY 0.16954 -0.01739 -0.00562 0.19923 -0.22349 20 1PZ -0.06395 -0.01098 -0.02739 0.01126 0.15042 21 6 C 1S -0.45390 -0.02355 -0.05758 -0.06515 0.36561 22 1PX 0.03367 0.04072 0.02485 0.17616 0.02623 23 1PY 0.01887 0.00080 -0.00320 -0.00863 -0.13715 24 1PZ 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1PZ 0.96439 25 7 H 1S 0.85746 26 8 H 1S 0.86220 27 9 H 1S 0.87018 28 10 H 1S 0.85787 29 11 H 1S 0.85787 30 12 H 1S 0.87018 31 13 H 1S 0.86220 32 14 H 1S 0.85745 33 15 C 1S 1.13192 34 1PX 0.90478 35 1PY 0.97695 36 1PZ 0.97947 37 16 C 1S 1.13192 38 1PX 0.90477 39 1PY 0.97694 40 1PZ 0.97947 41 17 C 1S 1.12623 42 1PX 0.96800 43 1PY 0.68993 44 1PZ 1.00714 45 18 H 1S 0.82325 46 19 H 1S 0.82325 47 20 H 1S 0.87621 48 21 H 1S 0.87185 49 22 O 1S 1.85706 50 1PX 1.48811 51 1PY 1.39668 52 1PZ 1.68397 53 23 O 1S 1.85706 54 1PX 1.48811 55 1PY 1.39667 56 1PZ 1.68399 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.258249 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.258261 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080764 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201398 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201353 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080813 7 H 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.862203 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857451 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993116 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993099 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.791315 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823253 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 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 C 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 H 0.823248 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.876214 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871850 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425824 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425839 Mulliken charges: 1 1 C -0.258249 2 C -0.258261 3 C -0.080764 4 C -0.201398 5 C -0.201353 6 C -0.080813 7 H 0.142542 8 H 0.137799 9 H 0.129820 10 H 0.142134 11 H 0.142132 12 H 0.129823 13 H 0.137797 14 H 0.142549 15 C 0.006884 16 C 0.006901 17 C 0.208685 18 H 0.176747 19 H 0.176752 20 H 0.123786 21 H 0.128150 22 O -0.425824 23 O -0.425839 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022090 2 C 0.022086 3 C 0.049056 4 C -0.059263 5 C -0.059221 6 C 0.049010 15 C 0.183632 16 C 0.183653 17 C 0.460620 22 O -0.425824 23 O -0.425839 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0681 Y= 0.0000 Z= 0.2347 Tot= 0.2443 N-N= 3.833649200222D+02 E-N=-6.904636968963D+02 KE=-3.754907193947D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169900 -1.024694 2 O -1.083886 -1.115493 3 O -1.061954 -0.869016 4 O -0.971863 -0.974435 5 O -0.947493 -0.964105 6 O -0.943815 -0.982710 7 O -0.870947 -0.804203 8 O -0.805742 -0.745589 9 O -0.783581 -0.807150 10 O -0.764680 -0.793704 11 O -0.657742 -0.622426 12 O -0.646371 -0.619383 13 O -0.624521 -0.617285 14 O -0.599624 -0.643704 15 O -0.572010 -0.472067 16 O -0.570927 -0.540380 17 O -0.558000 -0.580337 18 O -0.524324 -0.499593 19 O -0.503388 -0.527380 20 O -0.500862 -0.465155 21 O -0.492315 -0.516475 22 O -0.489802 -0.350435 23 O -0.474261 -0.404828 24 O -0.463246 -0.468009 25 O -0.433058 -0.424587 26 O -0.424104 -0.433305 27 O -0.422743 -0.444425 28 O -0.392719 -0.386267 29 O -0.308193 -0.376310 30 O -0.301897 -0.301086 31 V 0.011606 -0.282770 32 V 0.014577 -0.299760 33 V 0.058981 -0.187660 34 V 0.079003 -0.152301 35 V 0.086243 -0.259066 36 V 0.109594 -0.133740 37 V 0.150530 -0.219135 38 V 0.153202 -0.229131 39 V 0.158997 -0.146436 40 V 0.166133 -0.166976 41 V 0.177833 -0.273432 42 V 0.179296 -0.222141 43 V 0.184522 -0.186227 44 V 0.185228 -0.246042 45 V 0.194132 -0.229548 46 V 0.202625 -0.265676 47 V 0.207601 -0.260453 48 V 0.208745 -0.242832 49 V 0.213924 -0.269470 50 V 0.217961 -0.266527 51 V 0.223406 -0.252213 52 V 0.230723 -0.264173 53 V 0.234486 -0.249924 54 V 0.237109 -0.260407 55 V 0.239253 -0.215184 56 V 0.239903 -0.249479 Total kinetic energy from orbitals=-3.754907193947D+01 1\1\GINC-CX1-1-12-1\FTS\RPM6\ZDO\C9H12O2\SCAN-USER-1\24-Jan-2017\0\\# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ultra fine pop=full gfprint\\Title Card Required\\0,1\C,-0.7529018179,-0.792 8197828,1.4139895262\C,-0.7343210322,0.7476684182,1.4475300164\C,-1.09 27140063,1.3654002959,0.1200128789\C,-2.014297523,0.7428342881,-0.7149 024285\C,-2.0312860895,-0.6630619302,-0.7454794124\C,-1.1254432154,-1. 3434007721,0.0610595287\H,0.2276839354,-1.2015295785,1.7308284895\H,-1 .4628396492,1.1119237452,2.201825686\H,-0.918573702,2.438910298,0.0534 855273\H,-2.5883171209,1.3108154582,-1.4400769902\H,-2.6185089585,-1.1 849454097,-1.4943396442\H,-0.977265783,-2.4169048628,-0.0521277297\H,- 1.490370429,-1.1718787488,2.1521238417\H,0.2556653401,1.1184366435,1.7 813574254\C,0.6422756451,0.7134064954,-0.958643807\C,0.6253766124,-0.6 870021661,-0.9892244979\C,2.3405816999,-0.0377043754,0.4134894822\H,0. 4052244115,1.4488772445,-1.7037169939\H,0.3709124654,-1.3833500617,-1. 7654895305\H,2.1769031775,-0.0594209741,1.4985662488\H,3.3888849885,-0 .0432217737,0.0863020396\O,1.6733282842,-1.1820374699,-0.1820498084\O, 1.7014497669,1.1472990186,-0.1311778478\\Version=ES64L-G09RevD.01\Stat e=1-A\HF=-0.005433\RMSD=9.879e-09\RMSF=6.352e-06\Dipole=0.0250099,-0.0 023408,0.0927937\PG=C01 [X(C9H12O2)]\\@ I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 0 hours 1 minutes 6.3 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Jan 24 15:20:30 2017. 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=1,24=100,25=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7529018179,-0.7928197828,1.4139895262 C,0,-0.7343210322,0.7476684182,1.4475300164 C,0,-1.0927140063,1.3654002959,0.1200128789 C,0,-2.014297523,0.7428342881,-0.7149024285 C,0,-2.0312860895,-0.6630619302,-0.7454794124 C,0,-1.1254432154,-1.3434007721,0.0610595287 H,0,0.2276839354,-1.2015295785,1.7308284895 H,0,-1.4628396492,1.1119237452,2.201825686 H,0,-0.918573702,2.438910298,0.0534855273 H,0,-2.5883171209,1.3108154582,-1.4400769902 H,0,-2.6185089585,-1.1849454097,-1.4943396442 H,0,-0.977265783,-2.4169048628,-0.0521277297 H,0,-1.490370429,-1.1718787488,2.1521238417 H,0,0.2556653401,1.1184366435,1.7813574254 C,0,0.6422756451,0.7134064954,-0.958643807 C,0,0.6253766124,-0.6870021661,-0.9892244979 C,0,2.3405816999,-0.0377043754,0.4134894822 H,0,0.4052244115,1.4488772445,-1.7037169939 H,0,0.3709124654,-1.3833500617,-1.7654895305 H,0,2.1769031775,-0.0594209741,1.4985662488 H,0,3.3888849885,-0.0432217737,0.0863020396 O,0,1.6733282842,-1.1820374699,-0.1820498084 O,0,1.7014497669,1.1472990186,-0.1311778478 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.541 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5074 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1086 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.1101 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5074 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1101 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.1086 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3907 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.1445 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0853 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3907 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0854 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.1446 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4008 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0734 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.4124 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0734 calculate D2E/DX2 analytically ! ! R21 R(16,22) 1.4124 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0976 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0982 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4524 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.8081 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.5897 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.5657 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.9045 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 107.9309 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 105.7645 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.8071 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.5661 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 110.5893 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 107.932 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 109.9041 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 105.7649 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.1864 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 114.8044 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 97.2395 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 120.6855 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 95.6275 calculate D2E/DX2 analytically ! ! A18 A(9,3,15) 98.0209 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 117.9429 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 121.1541 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 120.1483 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 117.943 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 120.1478 calculate D2E/DX2 analytically ! ! A24 A(6,5,11) 121.1546 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.1869 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 114.8019 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 97.238 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 120.6866 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 95.6245 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 98.0279 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 107.7678 calculate D2E/DX2 analytically ! ! A32 A(3,15,18) 87.8309 calculate D2E/DX2 analytically ! ! A33 A(3,15,23) 102.629 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 131.8461 calculate D2E/DX2 analytically ! ! A35 A(16,15,23) 109.2049 calculate D2E/DX2 analytically ! ! A36 A(18,15,23) 111.2094 calculate D2E/DX2 analytically ! ! A37 A(6,16,15) 107.7661 calculate D2E/DX2 analytically ! ! A38 A(6,16,19) 87.8266 calculate D2E/DX2 analytically ! ! A39 A(6,16,22) 102.6256 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 131.8483 calculate D2E/DX2 analytically ! ! A41 A(15,16,22) 109.2059 calculate D2E/DX2 analytically ! ! A42 A(19,16,22) 111.2114 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 115.8997 calculate D2E/DX2 analytically ! ! A44 A(20,17,22) 108.7401 calculate D2E/DX2 analytically ! ! A45 A(20,17,23) 108.7397 calculate D2E/DX2 analytically ! ! A46 A(21,17,22) 108.2056 calculate D2E/DX2 analytically ! ! A47 A(21,17,23) 108.2063 calculate D2E/DX2 analytically ! ! A48 A(22,17,23) 106.6731 calculate D2E/DX2 analytically ! ! A49 A(16,22,17) 107.4014 calculate D2E/DX2 analytically ! ! A50 A(15,23,17) 107.4017 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0025 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 120.2577 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -123.5406 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 123.5372 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -116.2026 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) -0.0009 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -120.2617 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,8) -0.0015 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,14) 116.2002 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -33.6211 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 169.5685 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,16) 67.2251 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -157.5394 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) 45.6502 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,16) -56.6932 calculate D2E/DX2 analytically ! ! D16 D(13,1,6,5) 87.5716 calculate D2E/DX2 analytically ! ! D17 D(13,1,6,12) -69.2388 calculate D2E/DX2 analytically ! ! D18 D(13,1,6,16) -171.5822 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 33.6241 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) -169.5633 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,15) -67.2265 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -87.5693 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,9) 69.2433 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,15) 171.5801 calculate D2E/DX2 analytically ! ! D25 D(14,2,3,4) 157.5408 calculate D2E/DX2 analytically ! ! D26 D(14,2,3,9) -45.6466 calculate D2E/DX2 analytically ! ! D27 D(14,2,3,15) 56.6902 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -35.2946 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,10) 154.6448 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,5) 169.2629 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,10) -0.7976 calculate D2E/DX2 analytically ! ! D32 D(15,3,4,5) 66.4652 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,10) -103.5953 calculate D2E/DX2 analytically ! ! D34 D(2,3,15,16) 63.1947 calculate D2E/DX2 analytically ! ! D35 D(2,3,15,18) -163.2613 calculate D2E/DX2 analytically ! ! D36 D(2,3,15,23) -52.0058 calculate D2E/DX2 analytically ! ! D37 D(4,3,15,16) -58.2602 calculate D2E/DX2 analytically ! ! D38 D(4,3,15,18) 75.2839 calculate D2E/DX2 analytically ! ! D39 D(4,3,15,23) -173.4606 calculate D2E/DX2 analytically ! ! D40 D(9,3,15,16) 179.6162 calculate D2E/DX2 analytically ! ! D41 D(9,3,15,18) -46.8398 calculate D2E/DX2 analytically ! ! D42 D(9,3,15,23) 64.4157 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) -0.0015 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,11) -170.1668 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,6) 170.163 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,11) -0.0023 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 35.2954 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -169.2654 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,16) -66.4609 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -154.6433 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 0.7959 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,16) 103.6004 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,15) -63.1867 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,19) 163.2689 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,22) 52.0126 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,15) 58.2677 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,19) -75.2766 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,22) 173.467 calculate D2E/DX2 analytically ! ! D59 D(12,6,16,15) -179.6068 calculate D2E/DX2 analytically ! ! D60 D(12,6,16,19) 46.8489 calculate D2E/DX2 analytically ! ! D61 D(12,6,16,22) -64.4075 calculate D2E/DX2 analytically ! ! D62 D(3,15,16,6) -0.0041 calculate D2E/DX2 analytically ! ! D63 D(3,15,16,19) 103.4996 calculate D2E/DX2 analytically ! ! D64 D(3,15,16,22) -110.7773 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,6) -103.5146 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,19) -0.0108 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,22) 145.7123 calculate D2E/DX2 analytically ! ! D68 D(23,15,16,6) 110.7733 calculate D2E/DX2 analytically ! ! D69 D(23,15,16,19) -145.723 calculate D2E/DX2 analytically ! ! D70 D(23,15,16,22) 0.0001 calculate D2E/DX2 analytically ! ! D71 D(3,15,23,17) 112.0838 calculate D2E/DX2 analytically ! ! D72 D(16,15,23,17) -2.0709 calculate D2E/DX2 analytically ! ! D73 D(18,15,23,17) -155.3173 calculate D2E/DX2 analytically ! ! D74 D(6,16,22,17) -112.0809 calculate D2E/DX2 analytically ! ! D75 D(15,16,22,17) 2.0707 calculate D2E/DX2 analytically ! ! D76 D(19,16,22,17) 155.3259 calculate D2E/DX2 analytically ! ! D77 D(20,17,22,16) 113.8374 calculate D2E/DX2 analytically ! ! D78 D(21,17,22,16) -119.4974 calculate D2E/DX2 analytically ! ! D79 D(23,17,22,16) -3.276 calculate D2E/DX2 analytically ! ! D80 D(20,17,23,15) -113.8376 calculate D2E/DX2 analytically ! ! D81 D(21,17,23,15) 119.4971 calculate D2E/DX2 analytically ! ! D82 D(22,17,23,15) 3.2761 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 -0.752902 -0.792820 1.413990 2 6 0 -0.734321 0.747668 1.447530 3 6 0 -1.092714 1.365400 0.120013 4 6 0 -2.014298 0.742834 -0.714902 5 6 0 -2.031286 -0.663062 -0.745479 6 6 0 -1.125443 -1.343401 0.061060 7 1 0 0.227684 -1.201530 1.730828 8 1 0 -1.462840 1.111924 2.201826 9 1 0 -0.918574 2.438910 0.053486 10 1 0 -2.588317 1.310815 -1.440077 11 1 0 -2.618509 -1.184945 -1.494340 12 1 0 -0.977266 -2.416905 -0.052128 13 1 0 -1.490370 -1.171879 2.152124 14 1 0 0.255665 1.118437 1.781357 15 6 0 0.642276 0.713406 -0.958644 16 6 0 0.625377 -0.687002 -0.989224 17 6 0 2.340582 -0.037704 0.413489 18 1 0 0.405224 1.448877 -1.703717 19 1 0 0.370912 -1.383350 -1.765490 20 1 0 2.176903 -0.059421 1.498566 21 1 0 3.388885 -0.043222 0.086302 22 8 0 1.673328 -1.182037 -0.182050 23 8 0 1.701450 1.147299 -0.131178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540965 0.000000 3 C 2.539244 1.507428 0.000000 4 C 2.912307 2.512862 1.390679 0.000000 5 C 2.512849 2.912313 2.396801 1.406331 0.000000 6 C 1.507430 2.539261 2.709640 2.396780 1.390654 7 H 1.108593 2.192050 3.305648 3.845599 3.394848 8 H 2.180079 1.110128 2.129598 2.991260 3.487164 9 H 3.510342 2.199456 1.089575 2.160487 3.390974 10 H 3.992459 3.477457 2.161872 1.085348 2.165396 11 H 3.477446 3.992463 3.382077 2.165393 1.085350 12 H 2.199430 3.510345 3.787980 3.390967 2.160477 13 H 1.110130 2.180074 3.274964 3.487186 2.991252 14 H 2.192047 1.108595 2.153876 3.394867 3.845619 15 C 3.137615 2.772339 2.144478 2.667894 3.014637 16 C 2.772415 3.137647 2.897343 3.014559 2.667928 17 C 3.337790 3.337825 3.720531 4.565904 4.565907 18 H 4.010805 3.423538 2.361520 2.707460 3.363791 19 H 3.423561 4.010770 3.640460 3.363572 2.707359 20 H 3.021388 3.021461 3.823731 4.807205 4.807180 21 H 4.413508 4.413533 4.697881 5.518532 5.518543 22 O 2.930089 3.489423 3.772489 4.193763 3.782982 23 O 3.489333 2.930017 2.813897 3.783002 4.193816 6 7 8 9 10 6 C 0.000000 7 H 2.153882 0.000000 8 H 3.274956 2.903752 0.000000 9 H 3.787972 4.168955 2.583115 0.000000 10 H 3.382052 4.929136 3.817029 2.508260 0.000000 11 H 2.161856 4.301488 4.502535 4.291605 2.496533 12 H 1.089577 2.471432 4.215296 4.857318 4.291595 13 H 2.129587 1.769203 2.284509 4.215333 4.502573 14 H 3.305681 2.320685 1.769208 2.471443 4.301498 15 C 2.897427 3.327481 3.818232 2.537325 3.320453 16 C 2.144604 2.796710 4.216584 3.639005 3.810823 17 C 3.720535 2.748492 4.357270 4.109175 5.435831 18 H 3.640631 4.341921 4.342403 2.412544 3.008298 19 H 2.361558 3.503971 5.032756 4.425056 4.015154 20 H 3.823679 2.271082 3.887718 4.232245 5.763722 21 H 4.697900 3.746910 5.417475 4.971545 6.315868 22 O 2.813941 2.397785 4.558582 4.459226 5.094955 23 O 3.772514 3.340067 3.931524 2.926924 4.487990 11 12 13 14 15 11 H 0.000000 12 H 2.508262 0.000000 13 H 3.817010 2.583039 0.000000 14 H 4.929162 4.168984 2.903731 0.000000 15 C 3.810961 3.639167 4.216557 2.796627 0.000000 16 C 3.320524 2.537553 3.818319 3.327525 1.400844 17 C 5.435858 4.109198 4.357223 2.748563 2.308931 18 H 4.015448 4.425302 5.032807 3.503898 1.073427 19 H 3.008243 2.412764 4.342440 4.341928 2.262968 20 H 5.763703 4.232158 3.887621 2.271227 2.998370 21 H 6.315912 4.971600 5.417437 3.746963 3.034512 22 O 4.487982 2.927017 3.931598 3.340197 2.293224 23 O 5.095058 4.459295 4.558483 2.397690 1.412378 16 17 18 19 20 16 C 0.000000 17 C 2.308922 0.000000 18 H 2.262951 3.230804 0.000000 19 H 1.073424 3.230837 2.833109 0.000000 20 H 2.998365 1.097567 3.958336 3.958339 0.000000 21 H 3.034500 1.098190 3.785863 3.785926 1.861089 22 O 1.412372 1.452375 3.293216 2.060120 2.082865 23 O 2.293216 1.452372 2.060104 3.293249 2.082857 21 22 23 21 H 0.000000 22 O 2.076547 0.000000 23 O 2.076554 2.330062 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703164 -0.770422 1.434477 2 6 0 -0.703165 0.770543 1.434426 3 6 0 -1.094126 1.354823 0.100969 4 6 0 -2.023409 0.703138 -0.702603 5 6 0 -2.023439 -0.703193 -0.702522 6 6 0 -1.094181 -1.354817 0.101085 7 1 0 0.288224 -1.160275 1.741304 8 1 0 -1.421859 1.142344 2.194443 9 1 0 -0.934665 2.428650 0.007997 10 1 0 -2.617997 1.248213 -1.428782 11 1 0 -2.618084 -1.248320 -1.428621 12 1 0 -0.934784 -2.428669 0.008271 13 1 0 -1.421842 -1.142165 2.194541 14 1 0 0.288222 1.160410 1.741244 15 6 0 0.628273 0.700438 -0.996258 16 6 0 0.628264 -0.700406 -0.996301 17 6 0 2.361308 -0.000051 0.359127 18 1 0 0.368105 1.416580 -1.752364 19 1 0 0.367953 -1.416528 -1.752375 20 1 0 2.218341 -0.000081 1.447343 21 1 0 3.403262 -0.000059 0.012207 22 8 0 1.697296 -1.165057 -0.198765 23 8 0 1.697324 1.165005 -0.198686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999975 1.0978110 1.0231993 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.328788207794 -1.455887132114 2.710768612458 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.328789459690 1.456115295267 2.710672040679 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.067598328131 2.560244789440 0.190804416213 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -3.823688402799 1.328737997641 -1.327726421574 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.823744988480 -1.328843016497 -1.327574670073 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -2.067702334500 -2.560233070711 0.191022345133 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 0.544664782905 -2.192601727259 3.290587012042 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -2.686924878593 2.158717299382 4.146895983812 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.766261756537 4.589482492083 0.015112624901 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -4.947297596117 2.358781293120 -2.700006824375 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -4.947460826349 -2.358982827501 -2.699702393156 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -1.766486400473 -4.589518570509 0.015630464539 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -2.686892783652 -2.158379334827 4.147081202902 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 0.544661334432 2.192857579578 3.290474019415 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 1.187263938325 1.323635982634 -1.882654212849 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 1.187247076355 -1.323576382683 -1.882736337138 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 41 - 44 4.462224900538 -0.000096243932 0.678651025793 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 45 - 45 0.695617362886 2.676948845221 -3.311488706422 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 46 - 46 0.695331151997 -2.676850616045 -3.311508750857 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 47 - 47 4.192056535938 -0.000152551925 2.735081455451 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 6.431233121223 -0.000111271310 0.023068178560 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O22 Shell 22 SP 6 bf 49 - 52 3.207424624109 -2.201637931026 -0.375610579027 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 53 - 56 3.207477224565 2.201540440492 -0.375462553306 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 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 383.3649200222 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=911121. 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) = -0.543300689259E-02 A.U. after 2 cycles NFock= 1 Conv=0.27D-08 -V/T= 0.9999 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=2.54D-01 Max=4.37D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.30D-04 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.17D-06 Max=5.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.05D-06 Max=8.54D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.23D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.73D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.66D-09 Max=3.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.31 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 -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59962 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47426 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30819 -0.30190 Alpha virt. eigenvalues -- 0.01161 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23449 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94749 1 1 C 1S 0.08108 0.32370 -0.02502 -0.30792 -0.28342 2 1PX 0.01142 -0.03523 -0.00481 -0.00652 -0.03096 3 1PY 0.01308 0.04998 0.01502 -0.05624 -0.05027 4 1PZ -0.02366 -0.07932 0.01048 -0.03811 -0.04073 5 2 C 1S 0.08108 0.32370 0.02499 -0.30788 -0.28393 6 1PX 0.01142 -0.03522 0.00482 -0.00652 -0.03090 7 1PY -0.01308 -0.04998 0.01502 0.05626 0.04997 8 1PZ -0.02366 -0.07932 -0.01047 -0.03813 -0.04055 9 3 C 1S 0.07568 0.34945 0.04556 -0.01410 0.04324 10 1PX 0.01825 -0.03886 0.01517 -0.02024 -0.12736 11 1PY -0.02592 -0.10882 0.00250 0.00167 -0.03216 12 1PZ 0.00111 0.00650 -0.00276 -0.13298 -0.13713 13 4 C 1S 0.05036 0.35475 0.01499 0.14092 0.38437 14 1PX 0.02395 0.08927 0.00891 0.01440 -0.01181 15 1PY -0.00886 -0.06370 0.01133 -0.03195 -0.09523 16 1PZ 0.01353 0.07422 0.00400 -0.03793 -0.02312 17 5 C 1S 0.05036 0.35476 -0.01504 0.14089 0.38490 18 1PX 0.02395 0.08928 -0.00892 0.01439 -0.01163 19 1PY 0.00886 0.06370 0.01132 0.03197 0.09485 20 1PZ 0.01353 0.07422 -0.00401 -0.03795 -0.02299 21 6 C 1S 0.07568 0.34944 -0.04559 -0.01417 0.04425 22 1PX 0.01825 -0.03886 -0.01516 -0.02024 -0.12743 23 1PY 0.02592 0.10882 0.00249 -0.00167 0.03211 24 1PZ 0.00111 0.00649 0.00276 -0.13298 -0.13713 25 7 H 1S 0.04719 0.11257 -0.02051 -0.14378 -0.13417 26 8 H 1S 0.02515 0.12582 0.00897 -0.14068 -0.12424 27 9 H 1S 0.02719 0.11187 0.02570 0.00012 -0.00080 28 10 H 1S 0.01265 0.10626 0.00632 0.06575 0.16440 29 11 H 1S 0.01265 0.10626 -0.00634 0.06573 0.16464 30 12 H 1S 0.02719 0.11187 -0.02571 0.00008 -0.00033 31 13 H 1S 0.02515 0.12582 -0.00898 -0.14070 -0.12400 32 14 H 1S 0.04719 0.11257 0.02050 -0.14376 -0.13440 33 15 C 1S 0.29181 0.07909 0.15747 0.36396 -0.22071 34 1PX 0.13047 -0.09776 0.11556 -0.00272 -0.01703 35 1PY -0.07006 -0.01762 0.11103 -0.07828 0.04165 36 1PZ 0.10479 -0.00691 0.08468 -0.04912 0.00418 37 16 C 1S 0.29182 0.07906 -0.15746 0.36396 -0.22053 38 1PX 0.13048 -0.09777 -0.11554 -0.00272 -0.01715 39 1PY 0.07005 0.01764 0.11105 0.07829 -0.04178 40 1PZ 0.10480 -0.00692 -0.08467 -0.04911 0.00418 41 17 C 1S 0.33187 -0.11907 0.00001 -0.34959 0.29620 42 1PX -0.15155 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1PZ 0.96439 25 7 H 1S 0.85746 26 8 H 1S 0.86220 27 9 H 1S 0.87018 28 10 H 1S 0.85787 29 11 H 1S 0.85787 30 12 H 1S 0.87018 31 13 H 1S 0.86220 32 14 H 1S 0.85745 33 15 C 1S 1.13192 34 1PX 0.90478 35 1PY 0.97695 36 1PZ 0.97947 37 16 C 1S 1.13192 38 1PX 0.90477 39 1PY 0.97694 40 1PZ 0.97947 41 17 C 1S 1.12623 42 1PX 0.96800 43 1PY 0.68993 44 1PZ 1.00714 45 18 H 1S 0.82325 46 19 H 1S 0.82325 47 20 H 1S 0.87621 48 21 H 1S 0.87185 49 22 O 1S 1.85706 50 1PX 1.48811 51 1PY 1.39668 52 1PZ 1.68397 53 23 O 1S 1.85706 54 1PX 1.48811 55 1PY 1.39667 56 1PZ 1.68399 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.258249 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.258261 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080764 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201398 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201353 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080813 7 H 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.862203 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857451 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993116 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993099 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.791315 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823253 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 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 C 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 H 0.823248 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.876214 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871850 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425824 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425839 Mulliken charges: 1 1 C -0.258249 2 C -0.258261 3 C -0.080764 4 C -0.201398 5 C -0.201353 6 C -0.080813 7 H 0.142542 8 H 0.137799 9 H 0.129820 10 H 0.142134 11 H 0.142132 12 H 0.129823 13 H 0.137797 14 H 0.142549 15 C 0.006884 16 C 0.006901 17 C 0.208685 18 H 0.176747 19 H 0.176752 20 H 0.123786 21 H 0.128150 22 O -0.425824 23 O -0.425839 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022090 2 C 0.022086 3 C 0.049056 4 C -0.059263 5 C -0.059221 6 C 0.049010 15 C 0.183632 16 C 0.183653 17 C 0.460620 22 O -0.425824 23 O -0.425839 APT charges: 1 1 C -0.258920 2 C -0.258935 3 C -0.040475 4 C -0.239858 5 C -0.239742 6 C -0.040559 7 H 0.127610 8 H 0.131508 9 H 0.120367 10 H 0.168967 11 H 0.168961 12 H 0.120362 13 H 0.131505 14 H 0.127621 15 C 0.173743 16 C 0.173866 17 C 0.403170 18 H 0.142972 19 H 0.142962 20 H 0.065660 21 H 0.102910 22 O -0.611925 23 O -0.611866 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000195 2 C 0.000194 3 C 0.079892 4 C -0.070892 5 C -0.070782 6 C 0.079803 15 C 0.316715 16 C 0.316827 17 C 0.571741 22 O -0.611925 23 O -0.611866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0681 Y= 0.0000 Z= 0.2347 Tot= 0.2443 N-N= 3.833649200222D+02 E-N=-6.904636968944D+02 KE=-3.754907194227D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169900 -1.024694 2 O -1.083886 -1.115493 3 O -1.061954 -0.869016 4 O -0.971863 -0.974435 5 O -0.947493 -0.964105 6 O -0.943815 -0.982710 7 O -0.870947 -0.804203 8 O -0.805742 -0.745589 9 O -0.783581 -0.807150 10 O -0.764680 -0.793704 11 O -0.657742 -0.622426 12 O -0.646371 -0.619383 13 O -0.624521 -0.617285 14 O -0.599624 -0.643704 15 O -0.572010 -0.472067 16 O -0.570927 -0.540380 17 O -0.558000 -0.580337 18 O -0.524324 -0.499593 19 O -0.503388 -0.527380 20 O -0.500862 -0.465155 21 O -0.492315 -0.516475 22 O -0.489802 -0.350435 23 O -0.474261 -0.404828 24 O -0.463246 -0.468009 25 O -0.433058 -0.424587 26 O -0.424104 -0.433305 27 O -0.422743 -0.444425 28 O -0.392719 -0.386267 29 O -0.308193 -0.376310 30 O -0.301897 -0.301086 31 V 0.011606 -0.282770 32 V 0.014577 -0.299760 33 V 0.058981 -0.187660 34 V 0.079003 -0.152301 35 V 0.086243 -0.259066 36 V 0.109594 -0.133740 37 V 0.150530 -0.219135 38 V 0.153202 -0.229131 39 V 0.158997 -0.146436 40 V 0.166133 -0.166976 41 V 0.177833 -0.273432 42 V 0.179296 -0.222141 43 V 0.184522 -0.186227 44 V 0.185228 -0.246042 45 V 0.194132 -0.229548 46 V 0.202625 -0.265676 47 V 0.207601 -0.260453 48 V 0.208745 -0.242832 49 V 0.213924 -0.269470 50 V 0.217961 -0.266527 51 V 0.223406 -0.252213 52 V 0.230723 -0.264173 53 V 0.234486 -0.249924 54 V 0.237109 -0.260407 55 V 0.239253 -0.215184 56 V 0.239903 -0.249479 Total kinetic energy from orbitals=-3.754907194227D+01 Exact polarizability: 100.997 -0.001 86.916 7.307 -0.001 62.031 Approx polarizability: 81.508 -0.001 83.842 10.170 -0.001 46.270 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 --- -959.2255 -2.9747 -2.0384 -0.5854 -0.0082 1.0558 Low frequencies --- 3.4172 90.7645 111.8869 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9817361 7.8664167 13.0160472 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 -- -959.2255 90.7645 111.8869 Red. masses -- 6.6456 4.4315 5.2244 Frc consts -- 3.6027 0.0215 0.0385 IR Inten -- 15.7971 0.2220 0.7031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.08 0.15 0.02 0.00 0.01 0.06 2 6 -0.01 0.00 0.02 -0.08 0.15 -0.02 0.00 0.01 -0.06 3 6 0.31 -0.07 -0.12 -0.20 0.07 -0.01 0.23 -0.09 -0.19 4 6 -0.04 -0.11 -0.05 -0.08 -0.07 -0.02 0.09 -0.06 -0.09 5 6 -0.04 0.11 -0.05 0.08 -0.07 0.02 -0.09 -0.06 0.09 6 6 0.31 0.07 -0.12 0.20 0.07 0.01 -0.23 -0.09 0.19 7 1 -0.01 0.01 0.07 0.10 0.26 0.08 0.06 0.03 -0.09 8 1 -0.04 0.02 -0.04 -0.07 0.10 0.01 -0.15 0.07 -0.23 9 1 0.01 -0.02 -0.02 -0.29 0.07 -0.07 0.23 -0.09 -0.21 10 1 -0.15 0.05 0.16 -0.13 -0.17 -0.05 0.15 -0.07 -0.14 11 1 -0.15 -0.05 0.16 0.13 -0.17 0.05 -0.15 -0.07 0.14 12 1 0.01 0.02 -0.02 0.29 0.07 0.07 -0.23 -0.09 0.21 13 1 -0.04 -0.02 -0.04 0.07 0.10 -0.01 0.15 0.07 0.23 14 1 -0.01 -0.01 0.07 -0.10 0.26 -0.08 -0.06 0.03 0.09 15 6 -0.26 0.14 0.19 0.05 0.04 0.06 -0.05 0.11 0.10 16 6 -0.26 -0.14 0.19 -0.05 0.04 -0.06 0.05 0.11 -0.10 17 6 -0.02 0.00 -0.01 0.00 -0.18 0.00 0.00 -0.02 0.00 18 1 0.30 -0.13 -0.28 0.03 0.16 0.18 0.21 0.12 -0.01 19 1 0.30 0.13 -0.28 -0.03 0.16 -0.18 -0.21 0.12 0.01 20 1 -0.01 0.00 -0.01 0.00 -0.32 0.00 0.00 -0.20 0.00 21 1 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.00 0.05 0.00 22 8 0.00 0.01 -0.01 -0.01 -0.09 -0.17 0.03 0.03 -0.18 23 8 0.00 -0.01 -0.01 0.01 -0.09 0.17 -0.03 0.03 0.18 4 5 6 A A A Frequencies -- 166.4907 207.8477 214.4881 Red. masses -- 2.4616 4.3841 1.9828 Frc consts -- 0.0402 0.1116 0.0537 IR Inten -- 8.9393 9.8842 0.0534 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.01 0.20 0.00 -0.13 0.15 0.01 -0.05 2 6 0.08 0.00 -0.01 0.20 0.00 -0.13 -0.15 0.01 0.05 3 6 0.04 0.00 0.00 0.01 0.00 -0.08 0.01 0.03 0.01 4 6 0.01 0.00 0.04 -0.07 0.00 0.03 0.03 0.06 -0.02 5 6 0.01 0.00 0.04 -0.07 0.00 0.03 -0.03 0.06 0.02 6 6 0.04 0.00 0.00 0.01 0.00 -0.08 -0.01 0.03 -0.01 7 1 0.07 -0.02 -0.02 0.24 -0.01 -0.27 0.30 0.17 -0.29 8 1 0.08 -0.01 0.00 0.32 0.00 -0.03 -0.41 -0.19 -0.09 9 1 0.05 0.00 -0.01 -0.01 0.00 -0.10 0.10 0.02 0.01 10 1 -0.02 0.00 0.06 -0.17 0.00 0.11 0.08 0.07 -0.06 11 1 -0.02 0.00 0.06 -0.17 0.00 0.11 -0.08 0.07 0.06 12 1 0.05 0.00 -0.01 -0.01 0.00 -0.10 -0.10 0.02 -0.01 13 1 0.08 0.01 0.00 0.32 0.00 -0.03 0.41 -0.19 0.09 14 1 0.07 0.02 -0.02 0.24 0.01 -0.27 -0.30 0.17 0.29 15 6 0.00 0.00 -0.07 0.02 0.00 -0.04 -0.02 -0.08 -0.01 16 6 0.00 0.00 -0.07 0.02 0.00 -0.04 0.02 -0.08 0.01 17 6 -0.22 0.00 0.20 -0.01 0.00 0.01 0.00 0.01 0.00 18 1 0.01 0.00 -0.07 0.09 0.01 -0.05 -0.04 -0.11 -0.03 19 1 0.01 0.00 -0.07 0.09 -0.01 -0.05 0.04 -0.11 0.03 20 1 -0.65 0.00 0.15 0.27 0.00 0.05 0.00 0.01 0.00 21 1 -0.09 0.00 0.61 -0.09 0.00 -0.25 0.00 0.06 0.00 22 8 -0.01 0.00 -0.07 -0.15 -0.01 0.19 0.06 -0.02 0.00 23 8 -0.01 0.00 -0.07 -0.15 0.01 0.19 -0.06 -0.02 0.00 7 8 9 A A A Frequencies -- 226.7962 258.4260 357.8175 Red. masses -- 4.7510 4.7860 2.7922 Frc consts -- 0.1440 0.1883 0.2106 IR Inten -- 0.4108 0.8417 1.8030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.04 0.02 -0.01 0.00 0.11 -0.11 0.00 0.02 2 6 0.12 0.04 -0.02 -0.01 0.00 0.11 -0.11 0.00 0.02 3 6 0.01 0.04 0.02 0.09 0.01 0.09 0.11 -0.02 -0.05 4 6 -0.01 0.07 0.03 0.24 0.00 -0.07 -0.06 0.00 0.13 5 6 0.01 0.07 -0.03 0.24 0.00 -0.07 -0.06 0.00 0.13 6 6 -0.01 0.04 -0.02 0.09 -0.01 0.09 0.11 0.02 -0.05 7 1 -0.22 -0.09 0.18 -0.02 0.01 0.17 -0.19 0.00 0.24 8 1 0.31 0.18 0.09 -0.06 0.00 0.06 -0.30 -0.01 -0.15 9 1 0.04 0.04 0.00 0.11 0.01 0.12 0.26 -0.05 -0.14 10 1 -0.04 0.09 0.07 0.40 -0.01 -0.21 -0.18 0.00 0.23 11 1 0.04 0.09 -0.07 0.40 0.01 -0.21 -0.18 0.00 0.23 12 1 -0.04 0.04 0.00 0.11 -0.01 0.12 0.26 0.05 -0.14 13 1 -0.30 0.18 -0.09 -0.06 0.00 0.06 -0.30 0.01 -0.15 14 1 0.22 -0.09 -0.18 -0.02 -0.01 0.17 -0.19 0.00 0.24 15 6 -0.07 -0.16 -0.01 -0.05 0.00 -0.12 0.11 -0.01 -0.13 16 6 0.07 -0.16 0.01 -0.05 0.00 -0.12 0.11 0.01 -0.13 17 6 0.00 0.06 0.00 -0.10 0.00 -0.09 0.01 0.00 -0.02 18 1 -0.11 -0.22 -0.06 -0.02 0.00 -0.13 0.13 0.00 -0.13 19 1 0.11 -0.22 0.06 -0.02 0.00 -0.13 0.13 0.00 -0.13 20 1 0.00 -0.08 0.00 0.09 0.00 -0.07 0.08 0.00 -0.01 21 1 0.00 0.31 0.00 -0.16 0.00 -0.28 -0.01 0.00 -0.09 22 8 0.25 -0.02 -0.13 -0.19 -0.01 0.04 -0.02 -0.01 0.03 23 8 -0.25 -0.02 0.13 -0.19 0.01 0.04 -0.02 0.01 0.03 10 11 12 A A A Frequencies -- 452.5360 517.8510 558.1662 Red. masses -- 2.6287 4.4171 4.9161 Frc consts -- 0.3172 0.6979 0.9024 IR Inten -- 1.7740 0.6696 0.0529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.01 -0.04 0.17 -0.17 0.02 -0.09 0.09 2 6 0.00 0.05 0.01 0.04 0.17 0.17 -0.02 -0.09 -0.09 3 6 0.08 -0.02 -0.04 0.04 -0.03 0.13 -0.08 0.05 -0.05 4 6 -0.14 0.00 0.15 0.16 -0.13 0.04 -0.03 0.11 -0.15 5 6 0.14 0.00 -0.15 -0.16 -0.13 -0.04 0.03 0.11 0.15 6 6 -0.08 -0.02 0.04 -0.04 -0.03 -0.13 0.08 0.05 0.05 7 1 0.06 0.08 -0.13 -0.06 0.12 -0.17 -0.04 -0.10 0.24 8 1 -0.12 0.05 -0.10 0.10 0.14 0.23 0.10 -0.05 -0.01 9 1 0.03 -0.01 -0.07 -0.09 -0.01 0.01 -0.11 0.07 0.11 10 1 -0.42 0.06 0.43 0.37 -0.06 -0.10 0.07 0.00 -0.30 11 1 0.42 0.06 -0.43 -0.37 -0.06 0.10 -0.07 0.00 0.30 12 1 -0.03 -0.01 0.07 0.09 -0.01 -0.01 0.11 0.07 -0.11 13 1 0.12 0.05 0.10 -0.10 0.14 -0.23 -0.10 -0.05 0.01 14 1 -0.06 0.08 0.13 0.06 0.12 0.17 0.04 -0.10 -0.24 15 6 -0.10 -0.01 0.08 -0.12 -0.01 0.13 -0.23 0.00 0.22 16 6 0.10 -0.01 -0.08 0.12 -0.01 -0.13 0.23 0.00 -0.22 17 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.04 -0.02 0.03 -0.16 0.03 0.16 -0.25 0.05 0.24 19 1 0.04 -0.03 -0.03 0.16 0.03 -0.16 0.25 0.05 -0.24 20 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 21 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 22 8 -0.02 -0.02 0.03 -0.01 -0.01 0.04 -0.02 -0.04 0.08 23 8 0.02 -0.02 -0.03 0.01 -0.01 -0.04 0.02 -0.04 -0.08 13 14 15 A A A Frequencies -- 571.8384 696.3190 770.5350 Red. masses -- 5.9358 6.8906 5.6679 Frc consts -- 1.1436 1.9685 1.9827 IR Inten -- 1.9426 0.6823 4.7900 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.19 -0.02 0.00 0.01 -0.01 -0.02 0.03 2 6 -0.05 0.04 -0.19 -0.02 0.00 0.01 0.01 -0.02 -0.03 3 6 0.03 0.35 -0.03 0.00 0.02 0.01 0.04 0.07 -0.02 4 6 0.15 0.02 0.16 0.01 0.00 0.01 0.06 -0.04 0.03 5 6 0.15 -0.02 0.16 0.01 0.00 0.01 -0.06 -0.04 -0.03 6 6 0.03 -0.35 -0.03 0.00 -0.02 0.01 -0.04 0.07 0.02 7 1 -0.09 0.05 0.02 0.02 0.05 -0.04 0.02 -0.03 -0.08 8 1 -0.16 -0.12 -0.20 0.03 0.03 0.03 -0.09 -0.04 -0.11 9 1 -0.02 0.33 -0.04 -0.05 0.03 0.04 -0.31 0.13 0.18 10 1 0.00 -0.19 0.11 0.01 -0.01 0.00 0.00 -0.03 0.08 11 1 0.00 0.19 0.11 0.01 0.01 0.00 0.00 -0.03 -0.08 12 1 -0.02 -0.33 -0.04 -0.05 -0.03 0.04 0.31 0.13 -0.18 13 1 -0.16 0.12 -0.20 0.03 -0.03 0.03 0.09 -0.04 0.11 14 1 -0.09 -0.05 0.02 0.02 -0.05 -0.04 -0.02 -0.04 0.07 15 6 -0.07 0.00 0.09 -0.14 -0.02 -0.14 -0.12 0.25 -0.17 16 6 -0.07 0.00 0.09 -0.14 0.02 -0.14 0.12 0.25 0.17 17 6 -0.01 0.00 -0.01 0.22 0.00 0.18 0.00 -0.17 0.00 18 1 -0.11 -0.03 0.08 0.17 0.31 0.08 -0.14 0.27 -0.15 19 1 -0.11 0.03 0.08 0.17 -0.31 0.08 0.15 0.27 0.15 20 1 -0.02 0.00 -0.01 0.36 0.00 0.21 0.00 0.09 0.00 21 1 -0.02 0.00 -0.01 0.24 0.00 0.19 0.00 0.13 0.00 22 8 -0.01 -0.01 -0.01 -0.01 0.37 0.00 0.16 -0.15 0.10 23 8 -0.01 0.00 -0.01 -0.01 -0.37 0.00 -0.16 -0.15 -0.10 16 17 18 A A A Frequencies -- 772.0537 792.4418 829.4453 Red. masses -- 1.2637 1.1543 2.3442 Frc consts -- 0.4438 0.4271 0.9502 IR Inten -- 8.7633 63.8764 11.0575 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 -0.02 -0.02 -0.01 -0.01 -0.03 -0.04 0.10 2 6 0.09 0.00 -0.02 -0.02 0.01 -0.01 0.03 -0.04 -0.10 3 6 0.00 -0.04 -0.01 0.02 -0.02 -0.02 0.03 0.12 -0.02 4 6 -0.01 0.01 -0.01 -0.03 0.01 0.05 0.10 -0.07 0.06 5 6 -0.01 -0.01 -0.01 -0.03 -0.01 0.05 -0.10 -0.07 -0.06 6 6 0.00 0.04 -0.01 0.02 0.02 -0.02 -0.03 0.12 0.02 7 1 -0.15 -0.24 0.31 0.06 0.09 -0.12 0.04 -0.05 -0.09 8 1 -0.30 -0.25 -0.23 0.11 0.09 0.06 -0.16 -0.05 -0.24 9 1 0.06 -0.05 -0.04 0.39 -0.09 -0.24 -0.30 0.17 0.13 10 1 0.07 0.01 -0.07 0.33 -0.05 -0.30 -0.02 -0.03 0.16 11 1 0.07 -0.01 -0.07 0.33 0.05 -0.30 0.02 -0.03 -0.16 12 1 0.06 0.05 -0.04 0.39 0.09 -0.24 0.30 0.17 -0.13 13 1 -0.30 0.25 -0.22 0.11 -0.09 0.06 0.16 -0.05 0.24 14 1 -0.15 0.24 0.31 0.06 -0.09 -0.12 -0.04 -0.05 0.09 15 6 -0.02 -0.02 0.03 -0.02 -0.02 0.03 0.07 -0.07 0.05 16 6 -0.02 0.02 0.03 -0.02 0.02 0.03 -0.07 -0.07 -0.05 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 18 1 -0.22 0.08 0.20 -0.11 0.01 0.08 -0.25 0.10 0.32 19 1 -0.22 -0.08 0.20 -0.11 -0.01 0.08 0.25 0.10 -0.32 20 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 21 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.05 0.00 22 8 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 23 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 19 20 21 A A A Frequencies -- 858.9033 860.6433 933.3016 Red. masses -- 1.3223 1.1744 1.7244 Frc consts -- 0.5747 0.5125 0.8850 IR Inten -- 20.4796 19.4845 3.0782 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.03 -0.01 0.00 0.06 -0.03 0.04 2 6 0.00 0.02 0.01 0.03 0.01 0.00 -0.06 -0.03 -0.04 3 6 0.01 -0.07 -0.01 -0.03 0.03 0.02 -0.01 0.08 0.01 4 6 -0.03 0.03 -0.02 -0.05 -0.01 0.03 -0.01 -0.04 0.12 5 6 0.03 0.03 0.02 -0.05 0.01 0.03 0.01 -0.04 -0.12 6 6 -0.01 -0.07 0.01 -0.03 -0.03 0.01 0.01 0.08 -0.01 7 1 0.00 0.04 0.00 -0.05 -0.12 0.09 -0.01 -0.06 0.20 8 1 0.00 0.06 -0.01 -0.08 -0.13 -0.02 0.07 -0.04 0.07 9 1 0.20 -0.10 -0.09 -0.16 0.04 0.03 0.43 -0.02 -0.30 10 1 0.02 0.04 -0.05 0.28 -0.06 -0.28 0.31 -0.08 -0.18 11 1 -0.01 0.04 0.05 0.28 0.06 -0.28 -0.31 -0.08 0.18 12 1 -0.20 -0.10 0.09 -0.16 -0.04 0.03 -0.43 -0.02 0.30 13 1 0.00 0.06 0.01 -0.08 0.13 -0.02 -0.07 -0.04 -0.07 14 1 0.00 0.04 0.01 -0.05 0.12 0.09 0.01 -0.06 -0.20 15 6 0.06 0.01 -0.02 0.00 0.02 -0.01 -0.02 0.02 0.01 16 6 -0.06 0.01 0.02 0.00 -0.02 -0.01 0.02 0.02 -0.01 17 6 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 18 1 -0.42 0.27 0.41 0.36 -0.16 -0.32 -0.05 -0.01 -0.01 19 1 0.42 0.27 -0.41 0.36 0.16 -0.32 0.05 -0.01 0.01 20 1 0.00 0.04 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 21 1 0.00 0.08 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 8 0.03 -0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.00 23 8 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 945.8567 957.8800 978.2260 Red. masses -- 1.4045 1.4637 2.1226 Frc consts -- 0.7403 0.7913 1.1968 IR Inten -- 0.1631 1.4321 45.9847 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 0.06 -0.01 -0.02 0.00 0.00 -0.01 2 6 0.03 0.05 0.05 -0.06 -0.01 0.02 0.00 0.00 0.01 3 6 -0.06 0.05 0.01 -0.01 0.04 0.00 0.00 0.01 0.00 4 6 0.02 0.01 -0.06 0.10 -0.03 -0.07 -0.01 0.00 0.01 5 6 0.02 -0.01 -0.06 -0.10 -0.03 0.07 0.01 0.00 -0.01 6 6 -0.06 -0.05 0.01 0.01 0.04 0.00 0.00 0.01 0.00 7 1 -0.02 -0.15 0.05 -0.03 -0.04 0.18 0.00 -0.02 0.00 8 1 -0.01 -0.08 0.08 0.13 -0.03 0.18 0.03 -0.02 0.03 9 1 0.41 -0.05 -0.32 0.26 -0.02 -0.14 0.05 0.00 -0.05 10 1 -0.25 0.01 0.16 -0.40 0.01 0.38 0.03 -0.02 -0.04 11 1 -0.25 -0.01 0.16 0.40 0.01 -0.38 -0.03 -0.02 0.04 12 1 0.41 0.05 -0.32 -0.26 -0.02 0.14 -0.05 0.00 0.05 13 1 -0.01 0.08 0.08 -0.13 -0.03 -0.18 -0.03 -0.02 -0.03 14 1 -0.02 0.15 0.05 0.03 -0.04 -0.18 0.00 -0.02 0.00 15 6 -0.01 -0.01 0.02 0.00 0.01 0.01 0.03 0.01 0.03 16 6 -0.01 0.01 0.02 0.00 0.01 -0.01 -0.03 0.01 -0.03 17 6 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.23 0.00 18 1 0.13 -0.18 -0.19 -0.02 0.03 0.03 0.43 0.29 0.14 19 1 0.13 0.18 -0.19 0.02 0.03 -0.03 -0.43 0.29 -0.14 20 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.06 0.00 21 1 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.56 0.00 22 8 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.13 0.01 23 8 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.13 -0.01 25 26 27 A A A Frequencies -- 986.9200 1001.0033 1008.2483 Red. masses -- 1.4889 2.3662 1.6367 Frc consts -- 0.8545 1.3969 0.9803 IR Inten -- 1.2126 10.6422 2.0288 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.16 -0.13 0.13 0.01 0.04 2 6 0.00 0.00 0.00 -0.03 -0.16 -0.13 -0.13 0.01 -0.04 3 6 0.00 0.00 0.00 -0.02 -0.07 0.09 0.06 -0.07 -0.01 4 6 0.00 0.00 0.00 0.04 0.02 0.01 0.02 0.02 0.05 5 6 0.00 0.00 0.00 0.04 -0.02 0.01 -0.02 0.02 -0.05 6 6 0.00 0.00 0.00 -0.02 0.07 0.09 -0.06 -0.07 0.01 7 1 0.00 -0.01 0.00 -0.03 0.13 -0.09 0.01 0.13 0.43 8 1 0.01 0.01 0.01 -0.04 -0.24 -0.05 0.15 0.12 0.14 9 1 0.00 0.00 -0.01 0.33 -0.11 0.25 -0.28 0.02 0.25 10 1 0.00 0.00 0.00 -0.01 0.13 0.14 0.15 0.20 0.07 11 1 0.00 0.00 0.00 -0.01 -0.13 0.14 -0.15 0.20 -0.07 12 1 0.00 0.00 -0.01 0.33 0.11 0.25 0.28 0.02 -0.25 13 1 0.01 -0.01 0.01 -0.04 0.24 -0.05 -0.15 0.12 -0.14 14 1 0.00 0.01 0.00 -0.03 -0.13 -0.09 -0.01 0.13 -0.43 15 6 0.01 0.00 0.00 -0.01 -0.01 0.03 0.01 -0.01 0.00 16 6 0.01 0.00 0.00 -0.01 0.01 0.03 -0.01 -0.01 0.00 17 6 -0.13 0.00 0.14 0.03 0.00 0.03 0.00 0.01 0.00 18 1 -0.01 -0.01 0.00 0.09 -0.26 -0.24 0.01 0.02 0.02 19 1 -0.01 0.01 0.00 0.09 0.26 -0.24 -0.01 0.02 -0.02 20 1 0.66 0.00 0.18 0.06 0.00 0.03 0.00 0.01 0.00 21 1 -0.32 0.00 -0.62 0.02 0.00 0.00 0.00 0.01 0.00 22 8 0.03 0.00 -0.04 -0.01 0.01 -0.02 0.00 0.00 0.00 23 8 0.03 0.00 -0.04 -0.01 -0.01 -0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1029.7578 1045.1204 1052.9739 Red. masses -- 1.0700 1.8260 2.1231 Frc consts -- 0.6685 1.1752 1.3869 IR Inten -- 0.3711 41.2104 14.0644 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 -0.02 0.02 -0.04 0.02 0.13 2 6 0.00 0.00 0.01 0.00 0.02 0.02 0.04 0.01 -0.13 3 6 0.00 0.01 -0.01 0.02 0.00 -0.03 -0.08 -0.08 0.11 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 6 6 0.00 0.01 0.01 0.02 0.00 -0.03 0.08 -0.08 -0.11 7 1 -0.01 -0.02 0.00 0.02 0.03 0.03 0.08 0.26 0.04 8 1 0.01 0.00 0.02 -0.01 0.14 -0.06 -0.18 0.13 -0.32 9 1 -0.01 0.01 -0.01 -0.16 0.03 0.01 0.23 -0.12 -0.05 10 1 0.00 -0.02 -0.01 0.02 -0.02 -0.03 0.08 0.30 0.21 11 1 0.00 -0.02 0.01 0.02 0.02 -0.03 -0.08 0.30 -0.21 12 1 0.01 0.01 0.01 -0.16 -0.03 0.01 -0.23 -0.12 0.05 13 1 -0.01 0.00 -0.02 -0.01 -0.14 -0.06 0.18 0.13 0.32 14 1 0.01 -0.02 0.00 0.02 -0.03 0.03 -0.08 0.26 -0.04 15 6 0.01 0.00 0.02 0.00 -0.03 -0.01 -0.05 0.02 -0.01 16 6 -0.01 0.00 -0.02 0.00 0.03 -0.01 0.05 0.02 0.01 17 6 0.00 0.03 0.00 0.17 0.00 0.14 0.00 0.04 0.00 18 1 0.07 0.06 0.05 -0.41 -0.40 -0.22 0.05 -0.01 -0.06 19 1 -0.07 0.06 -0.05 -0.41 0.40 -0.22 -0.05 -0.01 0.06 20 1 0.00 0.77 0.00 0.16 0.00 0.11 0.00 0.05 0.00 21 1 0.00 -0.62 0.00 0.14 0.00 0.13 0.00 -0.09 0.00 22 8 0.02 -0.02 -0.02 -0.06 -0.05 -0.04 -0.02 -0.02 -0.02 23 8 -0.02 -0.02 0.02 -0.06 0.05 -0.04 0.02 -0.02 0.02 31 32 33 A A A Frequencies -- 1068.6740 1086.3622 1108.8364 Red. masses -- 4.2530 3.3621 1.4944 Frc consts -- 2.8618 2.3378 1.0826 IR Inten -- 1.8315 30.9478 2.3776 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.03 0.01 -0.01 0.01 0.05 0.05 0.04 2 6 -0.02 0.00 0.03 0.01 0.01 0.01 0.05 -0.05 0.04 3 6 0.02 0.03 -0.02 0.00 -0.03 -0.03 -0.01 0.07 -0.02 4 6 0.00 -0.01 0.00 0.01 0.01 0.01 -0.06 0.06 -0.04 5 6 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.06 -0.06 -0.04 6 6 -0.02 0.03 0.02 0.00 0.03 -0.03 -0.01 -0.07 -0.02 7 1 -0.02 -0.06 0.01 0.04 0.16 0.11 0.07 0.35 0.31 8 1 0.04 -0.03 0.08 -0.02 0.31 -0.18 -0.03 0.28 -0.19 9 1 -0.04 0.04 0.04 -0.16 0.00 -0.02 0.22 0.05 0.27 10 1 -0.03 -0.08 -0.03 0.01 -0.01 0.00 -0.04 0.01 -0.09 11 1 0.03 -0.08 0.03 0.01 0.01 0.00 -0.04 -0.01 -0.09 12 1 0.04 0.04 -0.04 -0.16 0.00 -0.02 0.22 -0.05 0.27 13 1 -0.04 -0.03 -0.08 -0.02 -0.31 -0.18 -0.03 -0.28 -0.19 14 1 0.02 -0.06 -0.01 0.04 -0.16 0.11 0.07 -0.35 0.31 15 6 -0.16 -0.03 -0.21 0.15 -0.04 0.15 -0.03 0.00 -0.01 16 6 0.16 -0.03 0.21 0.15 0.04 0.15 -0.03 0.00 -0.01 17 6 0.00 0.22 0.00 -0.12 0.00 -0.11 0.00 0.00 0.00 18 1 -0.48 0.09 0.10 -0.02 -0.38 -0.12 0.06 0.04 -0.01 19 1 0.48 0.09 -0.10 -0.02 0.38 -0.12 0.06 -0.04 -0.01 20 1 0.00 -0.22 0.00 -0.21 0.00 -0.10 0.03 0.00 0.01 21 1 0.00 -0.36 0.00 -0.12 0.00 -0.16 0.01 0.00 0.02 22 8 -0.14 -0.05 -0.12 -0.07 0.17 -0.04 0.02 -0.02 0.01 23 8 0.14 -0.05 0.12 -0.07 -0.17 -0.04 0.02 0.02 0.01 34 35 36 A A A Frequencies -- 1142.5777 1143.5623 1168.6129 Red. masses -- 1.1135 1.4774 2.0580 Frc consts -- 0.8564 1.1383 1.6559 IR Inten -- 1.0344 15.2917 118.6776 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.01 -0.01 0.04 0.05 0.01 0.03 0.01 2 6 -0.06 0.00 0.01 -0.01 -0.04 0.05 0.01 -0.03 0.01 3 6 -0.01 0.00 0.02 0.05 0.06 -0.06 -0.01 -0.01 -0.02 4 6 0.00 0.00 0.00 -0.05 0.04 -0.02 0.02 -0.01 0.01 5 6 0.00 0.00 0.00 -0.05 -0.04 -0.02 0.02 0.01 0.01 6 6 0.01 0.00 -0.02 0.05 -0.06 -0.06 -0.01 0.01 -0.02 7 1 -0.07 -0.41 -0.13 -0.05 -0.22 -0.13 -0.01 -0.02 -0.02 8 1 -0.01 0.50 -0.20 0.11 -0.33 0.29 -0.01 0.04 -0.03 9 1 0.05 0.00 0.09 0.13 0.07 0.36 0.03 -0.02 0.02 10 1 -0.01 -0.02 -0.01 -0.06 -0.11 -0.12 -0.13 -0.30 -0.08 11 1 0.01 -0.02 0.01 -0.06 0.11 -0.12 -0.13 0.30 -0.08 12 1 -0.05 0.00 -0.09 0.13 -0.07 0.36 0.03 0.02 0.02 13 1 0.01 0.50 0.19 0.11 0.33 0.29 -0.01 -0.04 -0.03 14 1 0.07 -0.41 0.13 -0.05 0.22 -0.13 -0.01 0.02 -0.02 15 6 0.00 0.00 0.00 0.05 0.00 0.01 0.05 0.00 0.06 16 6 0.00 0.00 0.00 0.05 0.00 0.01 0.05 0.00 0.06 17 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.11 0.00 0.09 18 1 0.00 -0.02 -0.02 -0.16 -0.06 0.02 0.44 0.33 0.20 19 1 0.00 -0.02 0.02 -0.16 0.06 0.02 0.44 -0.33 0.20 20 1 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.04 0.00 0.03 21 1 0.00 0.01 0.00 -0.01 0.00 -0.03 0.03 0.00 -0.05 22 8 0.00 0.00 0.00 -0.02 0.03 -0.01 -0.11 -0.04 -0.09 23 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 -0.11 0.04 -0.09 37 38 39 A A A Frequencies -- 1173.5853 1189.6906 1192.1853 Red. masses -- 1.3212 1.0305 1.3216 Frc consts -- 1.0721 0.8593 1.1067 IR Inten -- 54.9434 0.2392 0.7283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 2 6 -0.01 0.05 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 3 6 0.02 0.03 0.01 0.02 0.01 0.01 0.00 0.00 0.00 4 6 -0.04 0.04 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 5 6 -0.04 -0.04 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.02 -0.03 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 7 1 0.00 0.01 0.02 0.04 0.18 0.06 0.01 0.01 0.00 8 1 0.03 -0.06 0.07 0.00 0.05 -0.03 0.02 -0.01 0.01 9 1 0.00 0.04 0.04 0.30 0.01 0.49 -0.01 0.00 -0.02 10 1 0.25 0.60 0.17 -0.13 -0.31 -0.11 0.00 0.00 0.00 11 1 0.25 -0.60 0.17 0.13 -0.31 0.11 0.00 0.00 0.00 12 1 0.00 -0.04 0.04 -0.30 0.01 -0.49 0.01 0.00 0.02 13 1 0.03 0.06 0.07 0.00 0.05 0.03 -0.02 -0.01 -0.01 14 1 0.00 -0.01 0.02 -0.04 0.18 -0.06 -0.01 0.01 0.00 15 6 0.03 0.01 0.02 0.00 0.00 0.00 0.05 0.06 0.04 16 6 0.03 -0.01 0.02 0.00 0.00 0.00 -0.05 0.06 -0.04 17 6 0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.03 0.00 18 1 0.10 0.10 0.08 0.01 -0.01 -0.01 -0.38 -0.39 -0.22 19 1 0.10 -0.10 0.08 -0.01 -0.01 0.01 0.38 -0.39 0.22 20 1 -0.02 0.00 0.01 0.00 0.02 0.00 0.00 0.38 0.00 21 1 0.01 0.00 -0.03 0.00 0.01 0.00 0.00 0.38 0.00 22 8 -0.04 -0.01 -0.03 0.00 0.00 0.00 -0.03 -0.05 -0.03 23 8 -0.04 0.01 -0.03 0.00 0.00 0.00 0.03 -0.05 0.03 40 41 42 A A A Frequencies -- 1201.3526 1271.8206 1282.0632 Red. masses -- 1.0819 1.1163 1.3954 Frc consts -- 0.9200 1.0638 1.3513 IR Inten -- 8.0442 15.4835 2.9410 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 -0.02 0.03 -0.06 0.00 -0.12 -0.01 2 6 0.00 -0.04 -0.01 0.02 0.03 0.06 0.00 0.12 -0.01 3 6 0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 0.02 4 6 -0.01 -0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 5 6 -0.01 0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 6 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.03 0.02 7 1 0.04 0.37 0.29 -0.24 -0.19 0.41 0.19 0.29 -0.17 8 1 0.11 -0.32 0.23 -0.38 -0.18 -0.23 -0.23 -0.24 -0.08 9 1 -0.14 0.00 -0.28 0.02 0.00 0.04 0.08 -0.01 0.20 10 1 -0.02 -0.05 -0.03 0.00 0.00 0.00 -0.06 -0.11 -0.04 11 1 -0.02 0.05 -0.03 0.00 0.00 0.00 -0.06 0.11 -0.04 12 1 -0.14 0.00 -0.28 -0.02 0.00 -0.04 0.08 0.01 0.20 13 1 0.11 0.32 0.23 0.38 -0.18 0.23 -0.23 0.24 -0.08 14 1 0.04 -0.37 0.29 0.24 -0.19 -0.41 0.19 -0.29 -0.17 15 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.01 16 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 18 1 -0.06 0.01 0.02 0.00 0.00 0.00 0.01 0.01 0.01 19 1 -0.06 -0.01 0.02 0.00 0.00 0.00 0.01 -0.01 0.01 20 1 0.01 0.00 0.00 0.00 0.06 0.00 0.39 0.00 0.03 21 1 0.00 0.00 0.01 0.00 0.06 0.00 0.10 0.00 0.38 22 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 23 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 43 44 45 A A A Frequencies -- 1284.7727 1287.6802 1301.6447 Red. masses -- 1.5385 1.1846 1.5576 Frc consts -- 1.4962 1.1573 1.5549 IR Inten -- 5.0861 36.5329 5.4425 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.06 -0.02 -0.04 -0.07 0.00 0.01 0.00 2 6 0.01 -0.12 0.06 -0.02 0.04 -0.07 0.00 0.01 0.00 3 6 -0.01 0.03 -0.04 0.00 -0.02 0.02 -0.01 0.01 -0.02 4 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 5 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.02 0.01 6 6 -0.01 -0.03 -0.04 0.00 0.02 0.02 0.01 0.01 0.02 7 1 0.00 -0.09 -0.16 -0.19 -0.18 0.34 0.02 -0.02 -0.09 8 1 -0.07 0.03 -0.08 0.30 0.18 0.18 0.05 -0.02 0.05 9 1 -0.11 0.02 -0.23 0.05 -0.01 0.12 0.05 0.01 0.09 10 1 0.07 0.14 0.05 -0.03 -0.07 -0.02 0.06 0.13 0.05 11 1 0.07 -0.14 0.05 -0.03 0.07 -0.02 -0.06 0.13 -0.05 12 1 -0.11 -0.02 -0.23 0.05 0.01 0.12 -0.05 0.01 -0.09 13 1 -0.07 -0.03 -0.08 0.30 -0.18 0.18 -0.05 -0.02 -0.05 14 1 0.00 0.09 -0.16 -0.19 0.18 0.34 -0.02 -0.02 0.09 15 6 0.01 -0.01 0.01 0.01 0.00 0.01 -0.06 -0.05 -0.05 16 6 0.01 0.01 0.01 0.01 0.00 0.01 0.06 -0.05 0.05 17 6 -0.06 0.00 -0.05 -0.03 0.00 -0.03 0.00 -0.14 0.00 18 1 0.03 0.01 0.02 0.02 0.01 0.01 0.11 0.15 0.09 19 1 0.03 -0.01 0.02 0.02 -0.01 0.01 -0.11 0.15 -0.09 20 1 0.58 0.00 0.04 0.36 0.00 0.02 0.00 0.61 0.00 21 1 0.15 0.00 0.56 0.10 0.00 0.35 0.00 0.64 0.00 22 8 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.05 0.04 -0.03 23 8 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.05 0.04 0.03 46 47 48 A A A Frequencies -- 1305.0278 1346.7366 1384.8144 Red. masses -- 1.3364 1.8657 4.6638 Frc consts -- 1.3410 1.9937 5.2696 IR Inten -- 0.2866 20.1899 28.2783 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 0.04 0.11 0.13 0.01 0.03 -0.03 2 6 0.01 0.04 0.00 -0.04 0.11 -0.13 0.01 -0.03 -0.03 3 6 -0.04 0.02 -0.07 0.03 -0.05 0.07 0.01 0.08 0.15 4 6 -0.03 -0.06 -0.02 0.01 0.03 0.00 -0.07 -0.16 -0.06 5 6 0.03 -0.06 0.02 -0.01 0.03 0.00 -0.07 0.16 -0.06 6 6 0.04 0.02 0.07 -0.03 -0.05 -0.07 0.01 -0.08 0.15 7 1 -0.03 -0.16 -0.13 -0.09 -0.42 -0.17 -0.01 -0.13 -0.12 8 1 0.03 -0.16 0.10 0.01 -0.39 0.19 -0.09 0.22 -0.21 9 1 0.21 0.01 0.33 -0.02 -0.03 0.01 0.19 0.02 -0.08 10 1 0.20 0.41 0.15 -0.10 -0.20 -0.07 0.02 -0.06 -0.07 11 1 -0.20 0.41 -0.15 0.10 -0.20 0.07 0.02 0.06 -0.07 12 1 -0.21 0.01 -0.33 0.02 -0.03 -0.01 0.19 -0.02 -0.08 13 1 -0.03 -0.16 -0.10 -0.01 -0.39 -0.19 -0.09 -0.22 -0.21 14 1 0.03 -0.16 0.13 0.09 -0.42 0.17 -0.01 0.13 -0.12 15 6 0.02 0.01 0.01 0.00 0.00 0.00 0.10 0.30 -0.02 16 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.10 -0.30 -0.02 17 6 0.00 0.03 0.00 0.00 0.00 0.00 0.02 0.00 0.02 18 1 -0.04 -0.04 -0.02 0.01 0.00 -0.01 -0.38 0.11 -0.02 19 1 0.04 -0.04 0.02 -0.01 0.00 0.01 -0.38 -0.11 -0.02 20 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.03 0.00 0.02 21 1 0.00 -0.16 0.00 0.00 0.01 0.00 0.03 0.00 0.03 22 8 0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 0.03 -0.01 23 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.03 -0.01 49 50 51 A A A Frequencies -- 1443.8202 1549.3842 1598.3086 Red. masses -- 3.5459 8.6812 7.9382 Frc consts -- 4.3552 12.2785 11.9479 IR Inten -- 2.2806 20.7808 6.8998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.04 0.00 -0.02 0.02 0.02 -0.01 0.05 2 6 -0.02 -0.01 -0.04 0.00 0.02 0.02 -0.02 -0.01 -0.05 3 6 0.14 0.01 0.18 -0.12 -0.13 -0.16 0.24 0.15 0.28 4 6 -0.07 0.23 -0.07 0.14 0.35 0.11 -0.26 -0.19 -0.23 5 6 -0.07 -0.23 -0.07 0.14 -0.35 0.11 0.26 -0.19 0.23 6 6 0.14 -0.01 0.18 -0.12 0.13 -0.16 -0.24 0.15 -0.28 7 1 -0.01 -0.13 -0.15 -0.01 0.10 0.11 -0.02 0.10 0.16 8 1 -0.03 0.08 -0.07 0.04 -0.10 0.09 -0.04 0.05 -0.05 9 1 -0.27 0.06 -0.35 -0.07 -0.09 -0.09 -0.03 0.15 -0.10 10 1 -0.23 -0.19 -0.20 -0.02 0.04 0.06 0.06 0.32 0.00 11 1 -0.23 0.19 -0.20 -0.02 -0.04 0.06 -0.06 0.32 0.00 12 1 -0.27 -0.06 -0.35 -0.07 0.09 -0.09 0.03 0.15 0.10 13 1 -0.03 -0.08 -0.07 0.04 0.10 0.09 0.04 0.05 0.05 14 1 -0.01 0.13 -0.15 -0.01 -0.10 0.11 0.02 0.10 -0.16 15 6 0.00 -0.03 0.00 -0.01 0.37 0.02 0.01 -0.01 -0.01 16 6 0.00 0.03 0.00 -0.01 -0.37 0.02 -0.01 -0.01 0.01 17 6 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 18 1 0.04 0.00 0.01 -0.16 0.09 -0.22 0.00 0.01 0.02 19 1 0.04 0.00 0.01 -0.16 -0.09 -0.22 0.00 0.01 -0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 21 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2651.0610 2657.0454 2673.2234 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4668 4.5559 4.5880 IR Inten -- 0.1843 25.9068 76.3163 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 0.02 2 6 0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.43 -0.18 0.16 0.02 -0.01 0.01 0.43 -0.18 0.16 8 1 -0.31 0.17 0.36 0.01 0.00 -0.01 0.30 -0.18 -0.36 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 1 0.31 0.17 -0.36 0.01 0.00 -0.01 0.30 0.18 -0.36 14 1 -0.43 -0.18 -0.16 0.02 0.01 0.01 0.43 0.18 0.16 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.05 0.00 -0.07 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.05 0.00 0.74 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.64 0.00 0.17 0.05 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2697.1526 2732.6521 2733.9121 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6335 4.6051 IR Inten -- 30.3653 9.0491 43.2520 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 -0.03 -0.01 0.02 -0.03 2 6 0.00 0.00 0.00 0.01 0.03 0.03 -0.01 -0.02 -0.03 3 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 7 1 -0.01 0.00 0.00 0.45 -0.17 0.13 0.45 -0.17 0.13 8 1 -0.02 0.01 0.02 0.32 -0.16 -0.33 -0.32 0.15 0.33 9 1 0.00 0.00 0.00 0.02 0.13 -0.01 -0.02 -0.12 0.01 10 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.01 11 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 12 1 0.00 0.00 0.00 -0.02 0.13 0.01 -0.02 0.12 0.01 13 1 -0.02 -0.01 0.02 -0.32 -0.16 0.33 -0.32 -0.15 0.33 14 1 -0.01 0.00 0.00 -0.45 -0.17 -0.13 0.45 0.17 0.13 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 19 1 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 20 1 -0.09 0.00 0.66 0.00 0.00 0.00 0.00 0.00 -0.02 21 1 0.70 0.00 -0.23 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2737.3260 2741.4527 2747.5161 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7246 4.7445 4.7794 IR Inten -- 32.1777 38.6712 176.3524 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 0.02 0.00 4 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 6 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 0.02 0.00 7 1 -0.09 0.03 -0.03 0.09 -0.03 0.03 0.02 -0.01 0.01 8 1 -0.06 0.03 0.06 -0.05 0.02 0.05 0.01 0.00 -0.01 9 1 0.10 0.62 -0.05 0.10 0.65 -0.06 -0.04 -0.23 0.02 10 1 0.08 -0.07 0.09 0.07 -0.07 0.08 -0.04 0.03 -0.04 11 1 -0.08 -0.07 -0.09 0.07 0.07 0.08 0.04 0.03 0.04 12 1 -0.10 0.62 0.05 0.10 -0.65 -0.06 0.04 -0.23 -0.02 13 1 0.06 0.03 -0.06 -0.05 -0.02 0.05 -0.01 0.00 0.01 14 1 0.09 0.03 0.03 0.09 0.03 0.03 -0.02 -0.01 -0.01 15 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.04 -0.03 16 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 0.04 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 -0.16 0.17 0.05 -0.12 0.13 0.17 -0.44 0.46 19 1 -0.06 -0.16 -0.17 0.05 0.12 0.13 -0.17 -0.44 -0.46 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2752.6232 2759.1027 2770.1297 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8238 4.7988 4.8727 IR Inten -- 80.5612 75.1783 144.5057 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 4 6 -0.01 0.00 -0.01 -0.03 0.03 -0.03 -0.03 0.02 -0.04 5 6 -0.01 0.00 -0.01 0.03 0.03 0.03 -0.03 -0.02 -0.04 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 0.02 -0.01 0.01 0.01 0.00 0.00 -0.03 0.01 -0.01 8 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.02 -0.01 -0.02 9 1 0.02 0.15 -0.01 -0.03 -0.15 0.01 -0.03 -0.16 0.01 10 1 0.10 -0.09 0.12 0.38 -0.34 0.46 0.37 -0.34 0.44 11 1 0.10 0.09 0.12 -0.38 -0.34 -0.46 0.37 0.34 0.44 12 1 0.02 -0.15 -0.01 0.03 -0.15 -0.01 -0.03 0.16 0.01 13 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.02 0.01 -0.02 14 1 0.02 0.01 0.01 -0.01 0.00 0.00 -0.03 -0.01 -0.01 15 6 0.01 -0.04 0.04 0.00 0.00 0.00 0.00 0.01 -0.01 16 6 0.01 0.04 0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.17 0.44 -0.47 0.00 -0.01 0.01 0.04 -0.09 0.10 19 1 -0.17 -0.44 -0.47 0.00 -0.01 -0.01 0.04 0.09 0.10 20 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.865031643.945231763.82172 X 0.99984 0.00000 0.01798 Y 0.00000 1.00000 -0.00001 Z -0.01798 0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09119 0.05269 0.04911 Rotational constants (GHZ): 1.90000 1.09781 1.02320 1 imaginary frequencies ignored. Zero-point vibrational energy 469170.9 (Joules/Mol) 112.13453 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.59 160.98 239.54 299.05 308.60 (Kelvin) 326.31 371.82 514.82 651.10 745.07 803.08 822.75 1001.85 1108.63 1110.81 1140.15 1193.39 1235.77 1238.27 1342.81 1360.88 1378.17 1407.45 1419.96 1440.22 1450.64 1481.59 1503.69 1514.99 1537.58 1563.03 1595.37 1643.91 1645.33 1681.37 1688.53 1711.70 1715.29 1728.48 1829.86 1844.60 1848.50 1852.68 1872.77 1877.64 1937.65 1992.44 2077.33 2229.22 2299.61 3814.28 3822.89 3846.17 3880.60 3931.67 3933.48 3938.40 3944.33 3953.06 3960.41 3969.73 3985.59 Zero-point correction= 0.178698 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189079 Thermal correction to Gibbs Free Energy= 0.144337 Sum of electronic and zero-point Energies= 0.173265 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183646 Sum of electronic and thermal Free Energies= 0.138904 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.056 37.563 94.168 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.799 Vibration 1 0.602 1.956 3.644 Vibration 2 0.607 1.940 3.236 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.063 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.749 1.672 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.528 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.407089D-66 -66.390310 -152.869339 Total V=0 0.637934D+16 15.804776 36.391841 Vib (Bot) 0.929527D-80 -80.031738 -184.279887 Vib (Bot) 1 0.226496D+01 0.355060 0.817556 Vib (Bot) 2 0.182979D+01 0.262400 0.604199 Vib (Bot) 3 0.121181D+01 0.083433 0.192112 Vib (Bot) 4 0.956406D+00 -0.019358 -0.044573 Vib (Bot) 5 0.924320D+00 -0.034178 -0.078697 Vib (Bot) 6 0.869648D+00 -0.060657 -0.139667 Vib (Bot) 7 0.752175D+00 -0.123681 -0.284786 Vib (Bot) 8 0.512989D+00 -0.289892 -0.667501 Vib (Bot) 9 0.378166D+00 -0.422317 -0.972421 Vib (Bot) 10 0.312313D+00 -0.505410 -1.163749 Vib (Bot) 11 0.278949D+00 -0.554475 -1.276726 Vib (Bot) 12 0.268653D+00 -0.570809 -1.314336 Vib (V=0) 0.145663D+03 2.163348 4.981293 Vib (V=0) 1 0.281949D+01 0.450170 1.036556 Vib (V=0) 2 0.239687D+01 0.379644 0.874163 Vib (V=0) 3 0.181091D+01 0.257896 0.593828 Vib (V=0) 4 0.157922D+01 0.198442 0.456930 Vib (V=0) 5 0.155089D+01 0.190581 0.438828 Vib (V=0) 6 0.150314D+01 0.176999 0.407555 Vib (V=0) 7 0.140320D+01 0.147119 0.338754 Vib (V=0) 8 0.121635D+01 0.085059 0.195855 Vib (V=0) 9 0.112690D+01 0.051887 0.119475 Vib (V=0) 10 0.108952D+01 0.037237 0.085742 Vib (V=0) 11 0.107255D+01 0.030417 0.070038 Vib (V=0) 12 0.106760D+01 0.028410 0.065417 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594085D+06 5.773848 13.294777 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002783 -0.000000320 -0.000001435 2 6 0.000003618 -0.000000211 -0.000002663 3 6 -0.000025936 -0.000007476 -0.000015108 4 6 0.000016297 0.000020351 0.000014525 5 6 0.000005429 -0.000009945 0.000002110 6 6 -0.000019615 -0.000002320 0.000004091 7 1 0.000000373 0.000000152 -0.000000212 8 1 -0.000000654 -0.000000018 -0.000001109 9 1 -0.000003166 0.000001678 0.000003428 10 1 -0.000000156 -0.000000187 0.000001551 11 1 0.000000743 0.000000226 0.000000254 12 1 0.000001246 0.000000654 -0.000002014 13 1 -0.000000304 0.000000226 -0.000000668 14 1 -0.000000093 0.000000219 0.000000766 15 6 0.000007389 -0.000008136 -0.000008385 16 6 0.000007259 0.000003039 -0.000003152 17 6 0.000001584 0.000000332 0.000001348 18 1 -0.000002336 0.000001692 0.000002640 19 1 -0.000000446 -0.000001226 0.000003774 20 1 0.000000070 -0.000000462 -0.000000322 21 1 0.000000048 0.000000404 -0.000000021 22 8 0.000001384 0.000000869 -0.000000863 23 8 0.000004481 0.000000459 0.000001467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025936 RMS 0.000006347 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023252 RMS 0.000002646 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 --- -0.10265 0.00111 0.00314 0.00405 0.00434 Eigenvalues --- 0.01076 0.01200 0.01350 0.01697 0.01960 Eigenvalues --- 0.02262 0.02326 0.02532 0.02977 0.03053 Eigenvalues --- 0.03087 0.03188 0.03375 0.03748 0.04121 Eigenvalues --- 0.04634 0.04652 0.05649 0.05776 0.06104 Eigenvalues --- 0.06637 0.06664 0.07052 0.07122 0.07697 Eigenvalues --- 0.08435 0.08552 0.08919 0.09478 0.10337 Eigenvalues --- 0.10372 0.10505 0.11632 0.14424 0.20568 Eigenvalues --- 0.23707 0.24238 0.24518 0.25061 0.25145 Eigenvalues --- 0.25168 0.26334 0.26395 0.26709 0.26794 Eigenvalues --- 0.26946 0.27615 0.28478 0.31288 0.32235 Eigenvalues --- 0.32740 0.34505 0.34935 0.37306 0.42364 Eigenvalues --- 0.48549 0.51014 0.58431 Eigenvectors required to have negative eigenvalues: R10 R16 R17 R11 R8 1 0.59039 0.59036 -0.16527 0.16214 -0.14696 R13 D67 D69 D73 D76 1 -0.14694 0.13421 -0.13420 -0.10744 0.10742 Angle between quadratic step and forces= 85.11 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R2 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R3 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R4 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R5 2.84863 0.00000 0.00000 0.00001 0.00001 2.84863 R6 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R7 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R8 2.62800 -0.00002 0.00000 -0.00003 -0.00003 2.62797 R9 2.05900 0.00000 0.00000 0.00001 0.00001 2.05901 R10 4.05248 0.00001 0.00000 0.00001 0.00001 4.05249 R11 2.65758 0.00001 0.00000 -0.00001 -0.00001 2.65757 R12 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R13 2.62795 -0.00001 0.00000 0.00002 0.00002 2.62797 R14 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R15 2.05900 0.00000 0.00000 0.00000 0.00000 2.05901 R16 4.05271 0.00001 0.00000 -0.00022 -0.00022 4.05249 R17 2.64721 0.00000 0.00000 0.00003 0.00003 2.64724 R18 2.02848 0.00000 0.00000 0.00000 0.00000 2.02848 R19 2.66901 0.00001 0.00000 0.00000 0.00000 2.66901 R20 2.02848 0.00000 0.00000 0.00000 0.00000 2.02848 R21 2.66900 0.00000 0.00000 0.00002 0.00002 2.66901 R22 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R23 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R24 2.74459 0.00000 0.00000 -0.00001 -0.00001 2.74458 R25 2.74459 0.00000 0.00000 0.00000 0.00000 2.74458 A1 1.96887 0.00000 0.00000 -0.00001 -0.00001 1.96886 A2 1.93015 0.00000 0.00000 0.00000 0.00000 1.93016 A3 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A4 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A5 1.88375 0.00000 0.00000 0.00000 0.00000 1.88375 A6 1.84594 0.00000 0.00000 0.00001 0.00001 1.84595 A7 1.96886 0.00000 0.00000 0.00001 0.00001 1.96886 A8 1.91229 0.00000 0.00000 -0.00001 -0.00001 1.91228 A9 1.93015 0.00000 0.00000 0.00001 0.00001 1.93016 A10 1.88377 0.00000 0.00000 -0.00002 -0.00002 1.88375 A11 1.91819 0.00000 0.00000 0.00001 0.00001 1.91820 A12 1.84595 0.00000 0.00000 0.00000 0.00000 1.84595 A13 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A14 2.00372 0.00000 0.00000 -0.00003 -0.00003 2.00368 A15 1.69715 0.00000 0.00000 -0.00004 -0.00004 1.69711 A16 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A17 1.66901 0.00000 0.00000 0.00000 0.00000 1.66902 A18 1.71079 0.00000 0.00000 0.00012 0.00012 1.71090 A19 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 A20 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A21 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A22 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 A23 2.09697 0.00000 0.00000 0.00001 0.00001 2.09698 A24 2.11455 0.00000 0.00000 0.00000 0.00000 2.11454 A25 2.09766 0.00000 0.00000 -0.00001 -0.00001 2.09765 A26 2.00367 0.00000 0.00000 0.00001 0.00001 2.00368 A27 1.69712 0.00000 0.00000 -0.00001 -0.00001 1.69711 A28 2.10638 0.00000 0.00000 -0.00002 -0.00002 2.10636 A29 1.66896 0.00000 0.00000 0.00006 0.00006 1.66902 A30 1.71091 0.00000 0.00000 -0.00001 -0.00001 1.71090 A31 1.88090 0.00000 0.00000 -0.00001 -0.00001 1.88089 A32 1.53294 0.00000 0.00000 -0.00004 -0.00004 1.53290 A33 1.79121 0.00000 0.00000 0.00004 0.00004 1.79125 A34 2.30115 0.00000 0.00000 0.00003 0.00003 2.30118 A35 1.90599 0.00000 0.00000 0.00000 0.00000 1.90598 A36 1.94097 0.00000 0.00000 -0.00001 -0.00001 1.94096 A37 1.88087 0.00000 0.00000 0.00002 0.00002 1.88089 A38 1.53286 0.00000 0.00000 0.00003 0.00003 1.53290 A39 1.79115 0.00000 0.00000 0.00010 0.00010 1.79125 A40 2.30119 0.00000 0.00000 -0.00001 -0.00001 2.30118 A41 1.90600 0.00000 0.00000 -0.00002 -0.00002 1.90598 A42 1.94101 0.00000 0.00000 -0.00005 -0.00005 1.94096 A43 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A44 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A45 1.89787 0.00000 0.00000 0.00001 0.00001 1.89787 A46 1.88854 0.00000 0.00000 0.00000 0.00000 1.88855 A47 1.88856 0.00000 0.00000 -0.00001 -0.00001 1.88855 A48 1.86180 0.00000 0.00000 -0.00001 -0.00001 1.86179 A49 1.87451 0.00000 0.00000 0.00001 0.00001 1.87452 A50 1.87451 0.00000 0.00000 0.00001 0.00001 1.87452 D1 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D2 2.09889 0.00000 0.00000 0.00002 0.00002 2.09891 D3 -2.15619 0.00000 0.00000 0.00002 0.00002 -2.15617 D4 2.15613 0.00000 0.00000 0.00004 0.00004 2.15617 D5 -2.02812 0.00000 0.00000 0.00002 0.00002 -2.02810 D6 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D7 -2.09896 0.00000 0.00000 0.00005 0.00005 -2.09891 D8 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D9 2.02808 0.00000 0.00000 0.00003 0.00003 2.02810 D10 -0.58680 0.00000 0.00000 -0.00003 -0.00003 -0.58683 D11 2.95953 0.00000 0.00000 0.00001 0.00001 2.95954 D12 1.17330 0.00000 0.00000 0.00002 0.00002 1.17332 D13 -2.74958 0.00000 0.00000 -0.00003 -0.00003 -2.74961 D14 0.79675 0.00000 0.00000 0.00001 0.00001 0.79676 D15 -0.98948 0.00000 0.00000 0.00003 0.00003 -0.98945 D16 1.52841 0.00000 0.00000 -0.00004 -0.00004 1.52837 D17 -1.20845 0.00000 0.00000 0.00000 0.00000 -1.20844 D18 -2.99467 0.00000 0.00000 0.00002 0.00002 -2.99466 D19 0.58685 0.00000 0.00000 -0.00002 -0.00002 0.58683 D20 -2.95944 0.00000 0.00000 -0.00010 -0.00010 -2.95954 D21 -1.17332 0.00000 0.00000 0.00000 0.00000 -1.17332 D22 -1.52837 0.00000 0.00000 0.00000 0.00000 -1.52837 D23 1.20852 0.00000 0.00000 -0.00008 -0.00008 1.20844 D24 2.99464 0.00000 0.00000 0.00002 0.00002 2.99466 D25 2.74961 0.00000 0.00000 0.00000 0.00000 2.74961 D26 -0.79668 0.00000 0.00000 -0.00008 -0.00008 -0.79676 D27 0.98943 0.00000 0.00000 0.00002 0.00002 0.98945 D28 -0.61601 0.00000 0.00000 -0.00001 -0.00001 -0.61602 D29 2.69906 0.00000 0.00000 -0.00006 -0.00006 2.69900 D30 2.95420 0.00000 0.00000 0.00008 0.00008 2.95427 D31 -0.01392 0.00000 0.00000 0.00003 0.00003 -0.01389 D32 1.16004 0.00000 0.00000 -0.00006 -0.00006 1.15998 D33 -1.80808 0.00000 0.00000 -0.00010 -0.00010 -1.80818 D34 1.10295 0.00000 0.00000 -0.00006 -0.00006 1.10290 D35 -2.84945 0.00000 0.00000 -0.00005 -0.00005 -2.84949 D36 -0.90767 0.00000 0.00000 -0.00007 -0.00007 -0.90774 D37 -1.01683 0.00000 0.00000 -0.00005 -0.00005 -1.01688 D38 1.31395 0.00000 0.00000 -0.00004 -0.00004 1.31391 D39 -3.02746 0.00000 0.00000 -0.00006 -0.00006 -3.02752 D40 3.13489 0.00000 0.00000 -0.00008 -0.00008 3.13482 D41 -0.81751 0.00000 0.00000 -0.00007 -0.00007 -0.81757 D42 1.12427 0.00000 0.00000 -0.00009 -0.00009 1.12418 D43 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D44 -2.96997 0.00000 0.00000 0.00000 0.00000 -2.96997 D45 2.96990 0.00000 0.00000 0.00007 0.00007 2.96997 D46 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D47 0.61602 0.00000 0.00000 0.00000 0.00000 0.61602 D48 -2.95424 0.00000 0.00000 -0.00004 -0.00004 -2.95427 D49 -1.15996 0.00000 0.00000 -0.00001 -0.00001 -1.15998 D50 -2.69903 0.00000 0.00000 0.00003 0.00003 -2.69900 D51 0.01389 0.00000 0.00000 0.00000 0.00000 0.01389 D52 1.80817 0.00000 0.00000 0.00002 0.00002 1.80818 D53 -1.10282 0.00000 0.00000 -0.00008 -0.00008 -1.10290 D54 2.84958 0.00000 0.00000 -0.00009 -0.00009 2.84949 D55 0.90779 0.00000 0.00000 -0.00005 -0.00005 0.90774 D56 1.01696 0.00000 0.00000 -0.00008 -0.00008 1.01688 D57 -1.31382 0.00000 0.00000 -0.00009 -0.00009 -1.31391 D58 3.02757 0.00000 0.00000 -0.00005 -0.00005 3.02752 D59 -3.13473 0.00000 0.00000 -0.00009 -0.00009 -3.13482 D60 0.81767 0.00000 0.00000 -0.00009 -0.00009 0.81757 D61 -1.12412 0.00000 0.00000 -0.00006 -0.00006 -1.12418 D62 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D63 1.80641 0.00000 0.00000 0.00013 0.00013 1.80654 D64 -1.93343 0.00000 0.00000 -0.00004 -0.00004 -1.93347 D65 -1.80667 0.00000 0.00000 0.00013 0.00013 -1.80654 D66 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D67 2.54316 0.00000 0.00000 0.00002 0.00002 2.54318 D68 1.93336 0.00000 0.00000 0.00011 0.00011 1.93347 D69 -2.54335 0.00000 0.00000 0.00017 0.00017 -2.54317 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.95623 0.00000 0.00000 -0.00002 -0.00002 1.95621 D72 -0.03614 0.00000 0.00000 -0.00003 -0.00003 -0.03617 D73 -2.71080 0.00000 0.00000 -0.00005 -0.00005 -2.71085 D74 -1.95618 0.00000 0.00000 -0.00003 -0.00003 -1.95621 D75 0.03614 0.00000 0.00000 0.00003 0.00003 0.03617 D76 2.71095 0.00000 0.00000 -0.00009 -0.00009 2.71085 D77 1.98684 0.00000 0.00000 -0.00004 -0.00004 1.98680 D78 -2.08562 0.00000 0.00000 -0.00004 -0.00004 -2.08566 D79 -0.05718 0.00000 0.00000 -0.00004 -0.00004 -0.05722 D80 -1.98684 0.00000 0.00000 0.00004 0.00004 -1.98680 D81 2.08562 0.00000 0.00000 0.00004 0.00004 2.08566 D82 0.05718 0.00000 0.00000 0.00004 0.00004 0.05722 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000185 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-8.910933D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.541 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5074 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1086 -DE/DX = 0.0 ! ! R4 R(1,13) 1.1101 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5074 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1101 -DE/DX = 0.0 ! ! R7 R(2,14) 1.1086 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3907 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0896 -DE/DX = 0.0 ! ! R10 R(3,15) 2.1445 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0853 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3907 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0854 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0896 -DE/DX = 0.0 ! ! R16 R(6,16) 2.1446 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4008 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0734 -DE/DX = 0.0 ! ! R19 R(15,23) 1.4124 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0734 -DE/DX = 0.0 ! ! R21 R(16,22) 1.4124 -DE/DX = 0.0 ! ! R22 R(17,20) 1.0976 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0982 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4524 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4524 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.8081 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.5897 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.5657 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.9045 -DE/DX = 0.0 ! ! A5 A(6,1,13) 107.9309 -DE/DX = 0.0 ! ! A6 A(7,1,13) 105.7645 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8071 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.5661 -DE/DX = 0.0 ! ! A9 A(1,2,14) 110.5893 -DE/DX = 0.0 ! ! A10 A(3,2,8) 107.932 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.9041 -DE/DX = 0.0 ! ! A12 A(8,2,14) 105.7649 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.1864 -DE/DX = 0.0 ! ! A14 A(2,3,9) 114.8044 -DE/DX = 0.0 ! ! A15 A(2,3,15) 97.2395 -DE/DX = 0.0 ! ! A16 A(4,3,9) 120.6855 -DE/DX = 0.0 ! ! A17 A(4,3,15) 95.6275 -DE/DX = 0.0 ! ! A18 A(9,3,15) 98.0209 -DE/DX = 0.0 ! ! A19 A(3,4,5) 117.9429 -DE/DX = 0.0 ! ! A20 A(3,4,10) 121.1541 -DE/DX = 0.0 ! ! A21 A(5,4,10) 120.1483 -DE/DX = 0.0 ! ! A22 A(4,5,6) 117.943 -DE/DX = 0.0 ! ! A23 A(4,5,11) 120.1478 -DE/DX = 0.0 ! ! A24 A(6,5,11) 121.1546 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.1869 -DE/DX = 0.0 ! ! A26 A(1,6,12) 114.8019 -DE/DX = 0.0 ! ! A27 A(1,6,16) 97.238 -DE/DX = 0.0 ! ! A28 A(5,6,12) 120.6866 -DE/DX = 0.0 ! ! A29 A(5,6,16) 95.6245 -DE/DX = 0.0 ! ! A30 A(12,6,16) 98.0279 -DE/DX = 0.0 ! ! A31 A(3,15,16) 107.7678 -DE/DX = 0.0 ! ! A32 A(3,15,18) 87.8309 -DE/DX = 0.0 ! ! A33 A(3,15,23) 102.629 -DE/DX = 0.0 ! ! A34 A(16,15,18) 131.8461 -DE/DX = 0.0 ! ! A35 A(16,15,23) 109.2049 -DE/DX = 0.0 ! ! A36 A(18,15,23) 111.2094 -DE/DX = 0.0 ! ! A37 A(6,16,15) 107.7661 -DE/DX = 0.0 ! ! A38 A(6,16,19) 87.8266 -DE/DX = 0.0 ! ! A39 A(6,16,22) 102.6256 -DE/DX = 0.0 ! ! A40 A(15,16,19) 131.8483 -DE/DX = 0.0 ! ! A41 A(15,16,22) 109.2059 -DE/DX = 0.0 ! ! A42 A(19,16,22) 111.2114 -DE/DX = 0.0 ! ! A43 A(20,17,21) 115.8997 -DE/DX = 0.0 ! ! A44 A(20,17,22) 108.7401 -DE/DX = 0.0 ! ! A45 A(20,17,23) 108.7397 -DE/DX = 0.0 ! ! A46 A(21,17,22) 108.2056 -DE/DX = 0.0 ! ! A47 A(21,17,23) 108.2063 -DE/DX = 0.0 ! ! A48 A(22,17,23) 106.6731 -DE/DX = 0.0 ! ! A49 A(16,22,17) 107.4014 -DE/DX = 0.0 ! ! A50 A(15,23,17) 107.4017 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0025 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 120.2577 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -123.5406 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 123.5372 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -116.2026 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) -0.0009 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -120.2617 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) -0.0015 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) 116.2002 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -33.6211 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 169.5685 -DE/DX = 0.0 ! ! D12 D(2,1,6,16) 67.2251 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -157.5394 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 45.6502 -DE/DX = 0.0 ! ! D15 D(7,1,6,16) -56.6932 -DE/DX = 0.0 ! ! D16 D(13,1,6,5) 87.5716 -DE/DX = 0.0 ! ! D17 D(13,1,6,12) -69.2388 -DE/DX = 0.0 ! ! D18 D(13,1,6,16) -171.5822 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 33.6241 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) -169.5633 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) -67.2265 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -87.5693 -DE/DX = 0.0 ! ! D23 D(8,2,3,9) 69.2433 -DE/DX = 0.0 ! ! D24 D(8,2,3,15) 171.5801 -DE/DX = 0.0 ! ! D25 D(14,2,3,4) 157.5408 -DE/DX = 0.0 ! ! D26 D(14,2,3,9) -45.6466 -DE/DX = 0.0 ! ! D27 D(14,2,3,15) 56.6902 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -35.2946 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) 154.6448 -DE/DX = 0.0 ! ! D30 D(9,3,4,5) 169.2629 -DE/DX = 0.0 ! ! D31 D(9,3,4,10) -0.7976 -DE/DX = 0.0 ! ! D32 D(15,3,4,5) 66.4652 -DE/DX = 0.0 ! ! D33 D(15,3,4,10) -103.5953 -DE/DX = 0.0 ! ! D34 D(2,3,15,16) 63.1947 -DE/DX = 0.0 ! ! D35 D(2,3,15,18) -163.2613 -DE/DX = 0.0 ! ! D36 D(2,3,15,23) -52.0058 -DE/DX = 0.0 ! ! D37 D(4,3,15,16) -58.2602 -DE/DX = 0.0 ! ! D38 D(4,3,15,18) 75.2839 -DE/DX = 0.0 ! ! D39 D(4,3,15,23) -173.4606 -DE/DX = 0.0 ! ! D40 D(9,3,15,16) 179.6162 -DE/DX = 0.0 ! ! D41 D(9,3,15,18) -46.8398 -DE/DX = 0.0 ! ! D42 D(9,3,15,23) 64.4157 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -0.0015 -DE/DX = 0.0 ! ! D44 D(3,4,5,11) -170.1668 -DE/DX = 0.0 ! ! D45 D(10,4,5,6) 170.163 -DE/DX = 0.0 ! ! D46 D(10,4,5,11) -0.0023 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 35.2954 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -169.2654 -DE/DX = 0.0 ! ! D49 D(4,5,6,16) -66.4609 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -154.6433 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 0.7959 -DE/DX = 0.0 ! ! D52 D(11,5,6,16) 103.6004 -DE/DX = 0.0 ! ! D53 D(1,6,16,15) -63.1867 -DE/DX = 0.0 ! ! D54 D(1,6,16,19) 163.2689 -DE/DX = 0.0 ! ! D55 D(1,6,16,22) 52.0126 -DE/DX = 0.0 ! ! D56 D(5,6,16,15) 58.2677 -DE/DX = 0.0 ! ! D57 D(5,6,16,19) -75.2766 -DE/DX = 0.0 ! ! D58 D(5,6,16,22) 173.467 -DE/DX = 0.0 ! ! D59 D(12,6,16,15) -179.6068 -DE/DX = 0.0 ! ! D60 D(12,6,16,19) 46.8489 -DE/DX = 0.0 ! ! D61 D(12,6,16,22) -64.4075 -DE/DX = 0.0 ! ! D62 D(3,15,16,6) -0.0041 -DE/DX = 0.0 ! ! D63 D(3,15,16,19) 103.4996 -DE/DX = 0.0 ! ! D64 D(3,15,16,22) -110.7773 -DE/DX = 0.0 ! ! D65 D(18,15,16,6) -103.5146 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) -0.0108 -DE/DX = 0.0 ! ! D67 D(18,15,16,22) 145.7123 -DE/DX = 0.0 ! ! D68 D(23,15,16,6) 110.7733 -DE/DX = 0.0 ! ! D69 D(23,15,16,19) -145.723 -DE/DX = 0.0 ! ! D70 D(23,15,16,22) 0.0001 -DE/DX = 0.0 ! ! D71 D(3,15,23,17) 112.0838 -DE/DX = 0.0 ! ! D72 D(16,15,23,17) -2.0709 -DE/DX = 0.0 ! ! D73 D(18,15,23,17) -155.3173 -DE/DX = 0.0 ! ! D74 D(6,16,22,17) -112.0809 -DE/DX = 0.0 ! ! D75 D(15,16,22,17) 2.0707 -DE/DX = 0.0 ! ! D76 D(19,16,22,17) 155.3259 -DE/DX = 0.0 ! ! D77 D(20,17,22,16) 113.8374 -DE/DX = 0.0 ! ! D78 D(21,17,22,16) -119.4974 -DE/DX = 0.0 ! ! D79 D(23,17,22,16) -3.276 -DE/DX = 0.0 ! ! D80 D(20,17,23,15) -113.8376 -DE/DX = 0.0 ! ! D81 D(21,17,23,15) 119.4971 -DE/DX = 0.0 ! ! 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AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 0 minutes 7.6 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Jan 24 15:20:34 2017.