Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4688. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\computaional year 3\exercise 2\EXO\exodioxole 631Gd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.17647 0.10836 0. C 0.54399 -0.54441 -1.09766 C -2.1087 -1.94733 -0.8061 C -2.10707 -0.54096 -0.80415 C -1.18033 -2.60123 -0.00346 H -1.02156 -3.67495 -0.09837 H -1.01625 1.18228 -0.09103 H -2.70122 0.00589 -1.52932 H -2.70395 -2.49067 -1.53306 O 1.61356 -0.08166 -0.29946 O 1.61237 -2.41172 -0.30346 C 0.54386 -1.94528 -1.10038 C -0.78792 -2.01926 1.3305 H 0.20343 -2.41036 1.63595 H -1.5063 -2.3916 2.09055 C -0.78672 -0.47829 1.33284 H 0.20471 -0.08965 1.64098 H -1.50572 -0.10716 2.0929 C 2.27703 -1.24792 0.25631 H 3.31894 -1.24788 -0.09073 H 2.13418 -1.24979 1.34454 H 0.28253 -2.66028 -1.85706 H 0.28498 0.17283 -1.85322 Add virtual bond connecting atoms C2 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms C12 and C5 Dist= 4.06D+00. Add virtual bond connecting atoms H21 and H14 Dist= 4.29D+00. Add virtual bond connecting atoms H21 and H17 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1426 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3908 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.5075 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.4125 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.4009 calculate D2E/DX2 analytically ! ! R7 R(2,23) 1.0735 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.3906 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0853 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(5,12) 2.1462 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.5074 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.4523 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.4122 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.4524 calculate D2E/DX2 analytically ! ! R18 R(12,22) 1.0733 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.1086 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.1101 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.541 calculate D2E/DX2 analytically ! ! R22 R(14,21) 2.2715 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.1086 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.1101 calculate D2E/DX2 analytically ! ! R25 R(17,21) 2.2708 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(19,21) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 95.6717 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 98.0131 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 97.2837 calculate D2E/DX2 analytically ! ! A4 A(4,1,7) 120.6794 calculate D2E/DX2 analytically ! ! A5 A(4,1,16) 120.1666 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 114.7969 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 102.633 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 107.793 calculate D2E/DX2 analytically ! ! A9 A(1,2,23) 87.8957 calculate D2E/DX2 analytically ! ! A10 A(10,2,12) 109.194 calculate D2E/DX2 analytically ! ! A11 A(10,2,23) 111.1944 calculate D2E/DX2 analytically ! ! A12 A(12,2,23) 131.8167 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 117.9476 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 120.1438 calculate D2E/DX2 analytically ! ! A15 A(5,3,9) 121.154 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.9337 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 121.1569 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 120.1526 calculate D2E/DX2 analytically ! ! A19 A(3,5,6) 120.6917 calculate D2E/DX2 analytically ! ! A20 A(3,5,12) 95.6017 calculate D2E/DX2 analytically ! ! A21 A(3,5,13) 120.2022 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 98.0247 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 114.8117 calculate D2E/DX2 analytically ! ! A24 A(12,5,13) 97.1901 calculate D2E/DX2 analytically ! ! A25 A(2,10,19) 107.4026 calculate D2E/DX2 analytically ! ! A26 A(12,11,19) 107.4018 calculate D2E/DX2 analytically ! ! A27 A(2,12,5) 107.7404 calculate D2E/DX2 analytically ! ! A28 A(2,12,11) 109.2158 calculate D2E/DX2 analytically ! ! A29 A(2,12,22) 131.8762 calculate D2E/DX2 analytically ! ! A30 A(5,12,11) 102.6194 calculate D2E/DX2 analytically ! ! A31 A(5,12,22) 87.7718 calculate D2E/DX2 analytically ! ! A32 A(11,12,22) 111.2242 calculate D2E/DX2 analytically ! ! A33 A(5,13,14) 109.9018 calculate D2E/DX2 analytically ! ! A34 A(5,13,15) 107.9345 calculate D2E/DX2 analytically ! ! A35 A(5,13,16) 112.807 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 105.7655 calculate D2E/DX2 analytically ! ! A37 A(14,13,16) 110.5901 calculate D2E/DX2 analytically ! ! A38 A(15,13,16) 109.5647 calculate D2E/DX2 analytically ! ! A39 A(13,14,21) 122.9896 calculate D2E/DX2 analytically ! ! A40 A(1,16,13) 112.8066 calculate D2E/DX2 analytically ! ! A41 A(1,16,17) 109.9104 calculate D2E/DX2 analytically ! ! A42 A(1,16,18) 107.9258 calculate D2E/DX2 analytically ! ! A43 A(13,16,17) 110.5908 calculate D2E/DX2 analytically ! ! A44 A(13,16,18) 109.5636 calculate D2E/DX2 analytically ! ! A45 A(17,16,18) 105.7664 calculate D2E/DX2 analytically ! ! A46 A(16,17,21) 122.9906 calculate D2E/DX2 analytically ! ! A47 A(10,19,11) 106.6733 calculate D2E/DX2 analytically ! ! A48 A(10,19,20) 108.2082 calculate D2E/DX2 analytically ! ! A49 A(10,19,21) 108.7437 calculate D2E/DX2 analytically ! ! A50 A(11,19,20) 108.2044 calculate D2E/DX2 analytically ! ! A51 A(11,19,21) 108.7353 calculate D2E/DX2 analytically ! ! A52 A(20,19,21) 115.8995 calculate D2E/DX2 analytically ! ! A53 A(14,21,17) 61.449 calculate D2E/DX2 analytically ! ! A54 A(14,21,19) 103.8093 calculate D2E/DX2 analytically ! ! A55 A(17,21,19) 103.8358 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,10) -173.4739 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -58.2739 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,23) 75.2712 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,10) 64.4003 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,12) 179.6003 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,23) -46.8546 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,10) -52.0216 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,12) 63.1785 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,23) -163.2765 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 66.4883 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,8) -103.5596 calculate D2E/DX2 analytically ! ! D12 D(7,1,4,3) 169.3033 calculate D2E/DX2 analytically ! ! D13 D(7,1,4,8) -0.7446 calculate D2E/DX2 analytically ! ! D14 D(16,1,4,3) -35.3465 calculate D2E/DX2 analytically ! ! D15 D(16,1,4,8) 154.6056 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,13) -67.226 calculate D2E/DX2 analytically ! ! D17 D(2,1,16,17) 56.6969 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,18) 171.5884 calculate D2E/DX2 analytically ! ! D19 D(4,1,16,13) 33.6993 calculate D2E/DX2 analytically ! ! D20 D(4,1,16,17) 157.6222 calculate D2E/DX2 analytically ! ! D21 D(4,1,16,18) -87.4862 calculate D2E/DX2 analytically ! ! D22 D(7,1,16,13) -169.5745 calculate D2E/DX2 analytically ! ! D23 D(7,1,16,17) -45.6516 calculate D2E/DX2 analytically ! ! D24 D(7,1,16,18) 69.2399 calculate D2E/DX2 analytically ! ! D25 D(1,2,10,19) 112.0803 calculate D2E/DX2 analytically ! ! D26 D(12,2,10,19) -2.1005 calculate D2E/DX2 analytically ! ! D27 D(23,2,10,19) -155.2516 calculate D2E/DX2 analytically ! ! D28 D(1,2,12,5) 0.0119 calculate D2E/DX2 analytically ! ! D29 D(1,2,12,11) -110.7461 calculate D2E/DX2 analytically ! ! D30 D(1,2,12,22) 103.4257 calculate D2E/DX2 analytically ! ! D31 D(10,2,12,5) 110.8013 calculate D2E/DX2 analytically ! ! D32 D(10,2,12,11) 0.0433 calculate D2E/DX2 analytically ! ! D33 D(10,2,12,22) -145.7849 calculate D2E/DX2 analytically ! ! D34 D(23,2,12,5) -103.6015 calculate D2E/DX2 analytically ! ! D35 D(23,2,12,11) 145.6405 calculate D2E/DX2 analytically ! ! D36 D(23,2,12,22) -0.1877 calculate D2E/DX2 analytically ! ! D37 D(5,3,4,1) 0.0324 calculate D2E/DX2 analytically ! ! D38 D(5,3,4,8) 170.1842 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,1) -170.1333 calculate D2E/DX2 analytically ! ! D40 D(9,3,4,8) 0.0185 calculate D2E/DX2 analytically ! ! D41 D(4,3,5,6) -169.214 calculate D2E/DX2 analytically ! ! D42 D(4,3,5,12) -66.4266 calculate D2E/DX2 analytically ! ! D43 D(4,3,5,13) 35.2627 calculate D2E/DX2 analytically ! ! D44 D(9,3,5,6) 0.8474 calculate D2E/DX2 analytically ! ! D45 D(9,3,5,12) 103.6348 calculate D2E/DX2 analytically ! ! D46 D(9,3,5,13) -154.6759 calculate D2E/DX2 analytically ! ! D47 D(3,5,12,2) 58.2498 calculate D2E/DX2 analytically ! ! D48 D(3,5,12,11) 173.4471 calculate D2E/DX2 analytically ! ! D49 D(3,5,12,22) -75.296 calculate D2E/DX2 analytically ! ! D50 D(6,5,12,2) -179.6254 calculate D2E/DX2 analytically ! ! D51 D(6,5,12,11) -64.428 calculate D2E/DX2 analytically ! ! D52 D(6,5,12,22) 46.8289 calculate D2E/DX2 analytically ! ! D53 D(13,5,12,2) -63.2064 calculate D2E/DX2 analytically ! ! D54 D(13,5,12,11) 51.9909 calculate D2E/DX2 analytically ! ! D55 D(13,5,12,22) 163.2478 calculate D2E/DX2 analytically ! ! D56 D(3,5,13,14) -157.4809 calculate D2E/DX2 analytically ! ! D57 D(3,5,13,15) 87.6283 calculate D2E/DX2 analytically ! ! D58 D(3,5,13,16) -33.5649 calculate D2E/DX2 analytically ! ! D59 D(6,5,13,14) 45.6305 calculate D2E/DX2 analytically ! ! D60 D(6,5,13,15) -69.2603 calculate D2E/DX2 analytically ! ! D61 D(6,5,13,16) 169.5465 calculate D2E/DX2 analytically ! ! D62 D(12,5,13,14) -56.6875 calculate D2E/DX2 analytically ! ! D63 D(12,5,13,15) -171.5783 calculate D2E/DX2 analytically ! ! D64 D(12,5,13,16) 67.2284 calculate D2E/DX2 analytically ! ! D65 D(2,10,19,11) 3.2814 calculate D2E/DX2 analytically ! ! D66 D(2,10,19,20) 119.5022 calculate D2E/DX2 analytically ! ! D67 D(2,10,19,21) -113.8288 calculate D2E/DX2 analytically ! ! D68 D(19,11,12,2) 2.0316 calculate D2E/DX2 analytically ! ! D69 D(19,11,12,5) -112.0919 calculate D2E/DX2 analytically ! ! D70 D(19,11,12,22) 155.3746 calculate D2E/DX2 analytically ! ! D71 D(12,11,19,10) -3.2557 calculate D2E/DX2 analytically ! ! D72 D(12,11,19,20) -119.479 calculate D2E/DX2 analytically ! ! D73 D(12,11,19,21) 113.8601 calculate D2E/DX2 analytically ! ! D74 D(5,13,14,21) 98.7271 calculate D2E/DX2 analytically ! ! D75 D(15,13,14,21) -145.0094 calculate D2E/DX2 analytically ! ! D76 D(16,13,14,21) -26.4698 calculate D2E/DX2 analytically ! ! D77 D(5,13,16,1) -0.0772 calculate D2E/DX2 analytically ! ! D78 D(5,13,16,17) -123.6242 calculate D2E/DX2 analytically ! ! D79 D(5,13,16,18) 120.173 calculate D2E/DX2 analytically ! ! D80 D(14,13,16,1) 123.4585 calculate D2E/DX2 analytically ! ! D81 D(14,13,16,17) -0.0885 calculate D2E/DX2 analytically ! ! D82 D(14,13,16,18) -116.2914 calculate D2E/DX2 analytically ! ! D83 D(15,13,16,1) -120.3395 calculate D2E/DX2 analytically ! ! D84 D(15,13,16,17) 116.1135 calculate D2E/DX2 analytically ! ! D85 D(15,13,16,18) -0.0893 calculate D2E/DX2 analytically ! ! D86 D(13,14,21,17) 29.0892 calculate D2E/DX2 analytically ! ! D87 D(13,14,21,19) -69.3414 calculate D2E/DX2 analytically ! ! D88 D(1,16,17,21) -98.5794 calculate D2E/DX2 analytically ! ! D89 D(13,16,17,21) 26.6235 calculate D2E/DX2 analytically ! ! D90 D(18,16,17,21) 145.1628 calculate D2E/DX2 analytically ! ! D91 D(16,17,21,14) -29.1574 calculate D2E/DX2 analytically ! ! D92 D(16,17,21,19) 69.2291 calculate D2E/DX2 analytically ! ! D93 D(10,19,21,14) 89.6496 calculate D2E/DX2 analytically ! ! D94 D(10,19,21,17) 26.1586 calculate D2E/DX2 analytically ! ! D95 D(11,19,21,14) -26.1373 calculate D2E/DX2 analytically ! ! D96 D(11,19,21,17) -89.6283 calculate D2E/DX2 analytically ! ! D97 D(20,19,21,14) -148.2381 calculate D2E/DX2 analytically ! ! D98 D(20,19,21,17) 148.2709 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176471 0.108359 0.000000 2 6 0 0.543987 -0.544412 -1.097662 3 6 0 -2.108700 -1.947330 -0.806102 4 6 0 -2.107070 -0.540965 -0.804153 5 6 0 -1.180328 -2.601232 -0.003456 6 1 0 -1.021556 -3.674951 -0.098367 7 1 0 -1.016251 1.182278 -0.091030 8 1 0 -2.701220 0.005892 -1.529315 9 1 0 -2.703955 -2.490674 -1.533059 10 8 0 1.613556 -0.081661 -0.299461 11 8 0 1.612367 -2.411723 -0.303460 12 6 0 0.543864 -1.945284 -1.100381 13 6 0 -0.787917 -2.019258 1.330504 14 1 0 0.203425 -2.410364 1.635948 15 1 0 -1.506299 -2.391604 2.090554 16 6 0 -0.786725 -0.478295 1.332836 17 1 0 0.204710 -0.089652 1.640980 18 1 0 -1.505722 -0.107158 2.092896 19 6 0 2.277027 -1.247920 0.256306 20 1 0 3.318943 -1.247883 -0.090728 21 1 0 2.134183 -1.249793 1.344544 22 1 0 0.282531 -2.660280 -1.857061 23 1 0 0.284981 0.172828 -1.853218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.142650 0.000000 3 C 2.396812 3.014952 0.000000 4 C 1.390790 2.667258 1.406367 0.000000 5 C 2.709596 2.898458 1.390576 2.396803 0.000000 6 H 3.787758 3.640026 2.160427 3.390921 1.089536 7 H 1.089614 2.535569 3.391050 2.160555 3.788078 8 H 2.161981 3.319718 2.165454 1.085323 3.382078 9 H 3.382078 3.811382 1.085365 2.165396 2.161793 10 O 2.812478 1.412530 4.194353 3.782688 3.773810 11 O 3.771010 2.293260 3.783471 4.193404 2.815149 12 C 2.896177 1.400875 2.668839 3.014517 2.146241 13 C 2.539285 3.137695 2.512912 2.912435 1.507358 14 H 3.305209 3.327219 3.394692 3.845404 2.153799 15 H 3.275518 4.216694 2.991803 3.487853 2.129572 16 C 1.507487 2.771730 2.912171 2.512760 2.539185 17 H 2.153993 2.796797 3.845913 3.395097 3.306136 18 H 2.129570 3.817350 3.486259 2.990435 3.274290 19 C 3.719117 2.309022 4.566452 4.565596 3.721859 20 H 4.696421 3.034661 5.519085 5.518181 4.699214 21 H 3.822670 2.998442 4.807691 4.807033 3.824850 22 H 3.639055 2.263171 2.707545 3.363080 2.362053 23 H 2.361020 1.073491 3.364704 2.707757 3.641999 6 7 8 9 10 6 H 0.000000 7 H 4.857237 0.000000 8 H 4.291560 2.508320 0.000000 9 H 2.508250 4.291663 2.496570 0.000000 10 O 4.460492 2.925213 4.487482 5.095685 0.000000 11 O 2.928371 4.457758 5.094567 4.488740 2.330066 12 C 2.538960 3.637910 3.810727 3.321594 2.293208 13 C 2.199450 3.510374 3.992559 3.477561 3.489719 14 H 2.471357 4.168590 4.928909 4.301385 3.340230 15 H 2.583279 4.215695 4.503252 3.817691 4.558673 16 C 3.510284 2.199450 3.477303 3.992342 2.929686 17 H 4.169343 2.471520 4.301666 4.929479 2.397962 18 H 4.214878 2.582975 3.816072 4.501606 3.931147 19 C 4.110587 4.107576 5.435387 5.436584 1.452319 20 H 4.972992 4.969868 6.315366 6.316656 2.076533 21 H 4.233447 4.230966 5.763413 5.764370 2.082868 22 H 2.413132 4.423907 4.014805 3.008794 3.293482 23 H 4.426279 2.411950 3.008351 4.016277 2.060106 11 12 13 14 15 11 O 0.000000 12 C 1.412214 0.000000 13 C 2.930056 2.772781 0.000000 14 H 2.397170 2.796372 1.108611 0.000000 15 H 3.931639 3.818957 1.110131 1.769230 0.000000 16 C 3.488732 3.137367 1.540965 2.192069 2.180063 17 H 3.339814 3.327680 2.192050 2.320718 2.903214 18 H 4.558072 4.216222 2.180049 2.904263 2.284447 19 C 1.452428 2.308846 3.338075 2.748547 4.357297 20 H 2.076579 3.034276 4.413753 3.746895 5.417476 21 H 2.082856 2.998413 3.021745 2.271490 3.887592 22 H 2.060078 1.073349 3.423060 3.502831 4.342322 23 H 3.292963 2.262782 4.011538 4.342098 5.033720 16 17 18 19 20 16 C 0.000000 17 H 1.108575 0.000000 18 H 1.110131 1.769212 0.000000 19 C 3.337337 2.748346 4.357016 0.000000 20 H 4.413084 3.746833 5.417274 1.098190 0.000000 21 H 3.021101 2.270830 3.887744 1.097575 1.861093 22 H 4.009964 4.341713 5.031743 3.230959 3.786106 23 H 3.423953 3.504962 4.342445 3.230614 3.785461 21 22 23 21 H 0.000000 22 H 3.958328 0.000000 23 H 3.958419 2.833112 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 -1.092168 1.354779 0.102730 2 6 0 0.628290 0.702008 -0.994932 3 6 0 -2.024397 -0.700910 -0.703372 4 6 0 -2.022767 0.705455 -0.701423 5 6 0 -1.096025 -1.354812 0.099274 6 1 0 -0.937253 -2.428531 0.004363 7 1 0 -0.931948 2.428698 0.011700 8 1 0 -2.616917 1.252312 -1.426585 9 1 0 -2.619652 -1.244254 -1.430329 10 8 0 1.697859 1.164759 -0.196731 11 8 0 1.696670 -1.165303 -0.200730 12 6 0 0.628167 -0.698864 -0.997651 13 6 0 -0.703614 -0.772838 1.433234 14 1 0 0.287728 -1.163944 1.738678 15 1 0 -1.421996 -1.145184 2.193284 16 6 0 -0.702422 0.768125 1.435566 17 1 0 0.289013 1.156768 1.743710 18 1 0 -1.421419 1.139262 2.195626 19 6 0 2.361330 -0.001500 0.359036 20 1 0 3.403246 -0.001463 0.012002 21 1 0 2.218486 -0.003373 1.447274 22 1 0 0.366834 -1.413860 -1.754331 23 1 0 0.369284 1.419248 -1.750488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000818 1.0978264 1.0231907 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4944528928 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481865702 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.38D-01 1.85D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-02 3.84D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.98D-04 2.00D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.13D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.74D-09 5.05D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.72D-12 1.46D-07. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-15 4.40D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17048 -19.17038 -10.29326 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18822 -10.18815 -10.18050 -10.18031 -10.16680 Alpha occ. eigenvalues -- -10.16629 -1.08808 -0.99939 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73231 -0.64132 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52755 -0.51146 -0.49355 -0.47096 Alpha occ. eigenvalues -- -0.44316 -0.44293 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38587 -0.37217 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27943 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00074 0.01774 0.08054 0.10705 0.11391 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13279 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17585 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24294 0.25298 Alpha virt. eigenvalues -- 0.30959 0.31384 0.32788 0.35849 0.43746 Alpha virt. eigenvalues -- 0.47155 0.47589 0.49325 0.51331 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54443 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63677 0.64622 0.67781 Alpha virt. eigenvalues -- 0.68826 0.70861 0.72265 0.74505 0.77135 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80766 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85085 0.85167 0.85699 0.88175 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89602 0.91400 0.92471 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00790 1.01480 1.02674 Alpha virt. eigenvalues -- 1.03801 1.09770 1.09870 1.12961 1.18738 Alpha virt. eigenvalues -- 1.18870 1.22330 1.23676 1.28180 1.29234 Alpha virt. eigenvalues -- 1.37843 1.37964 1.42828 1.44450 1.45104 Alpha virt. eigenvalues -- 1.48256 1.50278 1.51877 1.53106 1.62210 Alpha virt. eigenvalues -- 1.64716 1.66552 1.71387 1.73665 1.77200 Alpha virt. eigenvalues -- 1.77558 1.79563 1.85593 1.86276 1.89939 Alpha virt. eigenvalues -- 1.91562 1.93143 1.96922 1.98783 1.99397 Alpha virt. eigenvalues -- 2.00535 2.02754 2.03243 2.05746 2.10416 Alpha virt. eigenvalues -- 2.12864 2.15877 2.16382 2.21803 2.24009 Alpha virt. eigenvalues -- 2.25826 2.27019 2.30437 2.31426 2.32075 Alpha virt. eigenvalues -- 2.38542 2.40979 2.41151 2.44510 2.45769 Alpha virt. eigenvalues -- 2.48412 2.52546 2.54764 2.59564 2.62919 Alpha virt. eigenvalues -- 2.67328 2.69127 2.69856 2.70415 2.73701 Alpha virt. eigenvalues -- 2.75653 2.83400 2.84921 2.85995 2.94536 Alpha virt. eigenvalues -- 3.11852 3.14232 4.01455 4.14538 4.14961 Alpha virt. eigenvalues -- 4.25172 4.27632 4.37384 4.41237 4.46800 Alpha virt. eigenvalues -- 4.51210 4.67792 4.94103 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.029941 0.159406 -0.044434 0.511054 -0.023848 0.000204 2 C 0.159406 4.956649 -0.032914 -0.034678 -0.011926 0.001859 3 C -0.044434 -0.032914 4.926055 0.551152 0.511662 -0.041443 4 C 0.511054 -0.034678 0.551152 4.927400 -0.044565 0.007152 5 C -0.023848 -0.011926 0.511662 -0.044565 5.029517 0.363147 6 H 0.000204 0.001859 -0.041443 0.007152 0.363147 0.610284 7 H 0.363130 -0.014341 0.007153 -0.041416 0.000208 -0.000004 8 H -0.053709 0.001182 -0.050645 0.368713 0.006252 -0.000137 9 H 0.006254 0.000000 0.368690 -0.050696 -0.053708 -0.007465 10 O -0.021125 0.209067 0.000989 0.001082 -0.000626 -0.000023 11 O -0.000636 -0.032267 0.001062 0.000996 -0.021041 0.001398 12 C -0.011977 0.452953 -0.034207 -0.033076 0.158912 -0.014235 13 C -0.035355 -0.018590 -0.021595 -0.030720 0.375372 -0.050010 14 H 0.001745 0.001400 0.003913 0.000945 -0.034002 -0.000704 15 H 0.002059 0.000377 -0.006105 0.002108 -0.038369 -0.000807 16 C 0.375225 -0.009739 -0.030717 -0.021527 -0.035396 0.005446 17 H -0.034006 -0.012418 0.000940 0.003924 0.001760 -0.000175 18 H -0.038329 0.002680 0.002120 -0.006124 0.002039 -0.000125 19 C 0.000314 -0.052135 -0.000147 -0.000148 0.000317 -0.000093 20 H -0.000133 0.003059 0.000013 0.000013 -0.000132 0.000001 21 H 0.000912 0.005190 -0.000069 -0.000070 0.000905 0.000011 22 H 0.001794 -0.039917 -0.006331 0.002533 -0.031221 -0.001356 23 H -0.031436 0.382451 0.002508 -0.006350 0.001797 -0.000048 7 8 9 10 11 12 1 C 0.363130 -0.053709 0.006254 -0.021125 -0.000636 -0.011977 2 C -0.014341 0.001182 0.000000 0.209067 -0.032267 0.452953 3 C 0.007153 -0.050645 0.368690 0.000989 0.001062 -0.034207 4 C -0.041416 0.368713 -0.050696 0.001082 0.000996 -0.033076 5 C 0.000208 0.006252 -0.053708 -0.000626 -0.021041 0.158912 6 H -0.000004 -0.000137 -0.007465 -0.000023 0.001398 -0.014235 7 H 0.610294 -0.007464 -0.000136 0.001405 -0.000023 0.001881 8 H -0.007464 0.622204 -0.007449 -0.000032 0.000002 -0.000003 9 H -0.000136 -0.007449 0.622257 0.000002 -0.000032 0.001184 10 O 0.001405 -0.000032 0.000002 8.238690 -0.040233 -0.032221 11 O -0.000023 0.000002 -0.000032 -0.040233 8.238290 0.209265 12 C 0.001881 -0.000003 0.001184 -0.032221 0.209265 4.956325 13 C 0.005444 -0.000187 0.005457 0.001079 -0.007188 -0.009569 14 H -0.000175 0.000016 -0.000192 -0.000045 0.016386 -0.012490 15 H -0.000125 0.000006 -0.000043 -0.000035 0.000097 0.002670 16 C -0.049986 0.005454 -0.000188 -0.007161 0.001098 -0.018690 17 H -0.000702 -0.000192 0.000016 0.016332 -0.000049 0.001401 18 H -0.000813 -0.000043 0.000006 0.000097 -0.000035 0.000377 19 C -0.000094 0.000000 0.000000 0.246482 0.246387 -0.052120 20 H 0.000001 0.000000 0.000000 -0.037533 -0.037519 0.003048 21 H 0.000011 0.000000 0.000000 -0.047741 -0.047723 0.005205 22 H -0.000049 0.000003 0.000549 0.002415 -0.037944 0.382431 23 H -0.001385 0.000556 0.000003 -0.037966 0.002414 -0.039904 13 14 15 16 17 18 1 C -0.035355 0.001745 0.002059 0.375225 -0.034006 -0.038329 2 C -0.018590 0.001400 0.000377 -0.009739 -0.012418 0.002680 3 C -0.021595 0.003913 -0.006105 -0.030717 0.000940 0.002120 4 C -0.030720 0.000945 0.002108 -0.021527 0.003924 -0.006124 5 C 0.375372 -0.034002 -0.038369 -0.035396 0.001760 0.002039 6 H -0.050010 -0.000704 -0.000807 0.005446 -0.000175 -0.000125 7 H 0.005444 -0.000175 -0.000125 -0.049986 -0.000702 -0.000813 8 H -0.000187 0.000016 0.000006 0.005454 -0.000192 -0.000043 9 H 0.005457 -0.000192 -0.000043 -0.000188 0.000016 0.000006 10 O 0.001079 -0.000045 -0.000035 -0.007161 0.016332 0.000097 11 O -0.007188 0.016386 0.000097 0.001098 -0.000049 -0.000035 12 C -0.009569 -0.012490 0.002670 -0.018690 0.001401 0.000377 13 C 5.061441 0.352000 0.372547 0.339166 -0.030490 -0.032908 14 H 0.352000 0.608726 -0.040790 -0.030467 -0.014023 0.004665 15 H 0.372547 -0.040790 0.604362 -0.032942 0.004661 -0.013181 16 C 0.339166 -0.030467 -0.032942 5.061606 0.352041 0.372507 17 H -0.030490 -0.014023 0.004661 0.352041 0.608670 -0.040754 18 H -0.032908 0.004665 -0.013181 0.372507 -0.040754 0.604294 19 C -0.000425 -0.000781 -0.000022 -0.000413 -0.000780 -0.000022 20 H 0.000097 0.000316 -0.000002 0.000098 0.000316 -0.000002 21 H 0.000561 -0.001636 0.000046 0.000549 -0.001628 0.000046 22 H 0.001355 0.000687 -0.000098 0.000294 -0.000069 0.000006 23 H 0.000290 -0.000069 0.000006 0.001380 0.000686 -0.000098 19 20 21 22 23 1 C 0.000314 -0.000133 0.000912 0.001794 -0.031436 2 C -0.052135 0.003059 0.005190 -0.039917 0.382451 3 C -0.000147 0.000013 -0.000069 -0.006331 0.002508 4 C -0.000148 0.000013 -0.000070 0.002533 -0.006350 5 C 0.000317 -0.000132 0.000905 -0.031221 0.001797 6 H -0.000093 0.000001 0.000011 -0.001356 -0.000048 7 H -0.000094 0.000001 0.000011 -0.000049 -0.001385 8 H 0.000000 0.000000 0.000000 0.000003 0.000556 9 H 0.000000 0.000000 0.000000 0.000549 0.000003 10 O 0.246482 -0.037533 -0.047741 0.002415 -0.037966 11 O 0.246387 -0.037519 -0.047723 -0.037944 0.002414 12 C -0.052120 0.003048 0.005205 0.382431 -0.039904 13 C -0.000425 0.000097 0.000561 0.001355 0.000290 14 H -0.000781 0.000316 -0.001636 0.000687 -0.000069 15 H -0.000022 -0.000002 0.000046 -0.000098 0.000006 16 C -0.000413 0.000098 0.000549 0.000294 0.001380 17 H -0.000780 0.000316 -0.001628 -0.000069 0.000686 18 H -0.000022 -0.000002 0.000046 0.000006 -0.000098 19 C 4.680554 0.364826 0.357231 0.005574 0.005569 20 H 0.364826 0.610373 -0.062044 0.000110 0.000112 21 H 0.357231 -0.062044 0.641481 -0.000367 -0.000369 22 H 0.005574 0.000110 -0.000367 0.551108 -0.001043 23 H 0.005569 0.000112 -0.000369 -0.001043 0.551423 Mulliken charges: 1 1 C -0.157049 2 C 0.082652 3 C -0.107651 4 C -0.107700 5 C -0.157056 6 H 0.127124 7 H 0.127187 8 H 0.115472 9 H 0.115492 10 O -0.492901 11 O -0.492706 12 C 0.082844 13 C -0.277771 14 H 0.144575 15 H 0.143580 16 C -0.277637 17 H 0.144537 18 H 0.143596 19 C 0.199926 20 H 0.154981 21 H 0.149499 22 H 0.169534 23 H 0.169472 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029862 2 C 0.252124 3 C 0.007841 4 C 0.007772 5 C -0.029932 10 O -0.492901 11 O -0.492706 12 C 0.252378 13 C 0.010385 16 C 0.010495 19 C 0.504406 APT charges: 1 1 C -0.593093 2 C -0.365309 3 C -0.483986 4 C -0.484570 5 C -0.592825 6 H 0.460189 7 H 0.460154 8 H 0.584540 9 H 0.584615 10 O -0.345672 11 O -0.345293 12 C -0.365127 13 C -0.861262 14 H 0.334828 15 H 0.546181 16 C -0.861175 17 H 0.335053 18 H 0.546085 19 C -0.539868 20 H 0.630586 21 H 0.319965 22 H 0.517887 23 H 0.518095 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.132940 2 C 0.152786 3 C 0.100629 4 C 0.099969 5 C -0.132636 10 O -0.345672 11 O -0.345293 12 C 0.152761 13 C 0.019747 16 C 0.019963 19 C 0.410683 Electronic spatial extent (au): = 1390.8304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3107 Y= -0.0006 Z= -0.2102 Tot= 0.3751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8576 YY= -66.1592 ZZ= -61.7282 XY= -0.0042 XZ= 2.6011 YZ= -0.0082 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2760 YY= -1.5776 ZZ= 2.8535 XY= -0.0042 XZ= 2.6011 YZ= -0.0082 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8788 YYY= 0.0262 ZZZ= -2.9514 XYY= -5.2669 XXY= -0.0330 XXZ= 1.4941 XZZ= 3.9440 YZZ= -0.0115 YYZ= -5.0919 XYZ= -0.0209 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5968 YYYY= -454.7223 ZZZZ= -407.1307 XXXY= -0.0633 XXXZ= 19.5333 YYYX= 0.0102 YYYZ= -0.0098 ZZZX= -0.3724 ZZZY= 0.0483 XXYY= -253.5501 XXZZ= -216.4297 YYZZ= -137.9480 XXYZ= -0.0367 YYXZ= 3.5047 ZZXY= 0.0124 N-N= 6.604944528928D+02 E-N=-2.486042759389D+03 KE= 4.958093348172D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.535 -0.046 175.142 1.186 0.018 128.424 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 0.019779665 -0.001094555 -0.007067992 2 6 0.001330753 0.021191344 0.022386124 3 6 -0.018703471 0.018757011 0.000422357 4 6 -0.018777570 -0.018662083 0.000435034 5 6 0.019830280 0.001095820 -0.007021167 6 1 -0.004473129 -0.000282278 0.000208377 7 1 -0.004476376 0.000242325 0.000211031 8 1 0.000346459 0.000826859 -0.002250408 9 1 0.000352465 -0.000819401 -0.002232962 10 8 0.007524643 -0.017461659 -0.001560144 11 8 0.007571979 0.017441073 -0.001498515 12 6 0.001327644 -0.021244941 0.022358658 13 6 0.000901006 -0.009005488 0.012527691 14 1 -0.008492847 0.000251467 -0.003081861 15 1 0.004649667 0.001713285 -0.004536359 16 6 0.000874895 0.008963315 0.012566069 17 1 -0.008477748 -0.000228722 -0.003095067 18 1 0.004653214 -0.001706470 -0.004555772 19 6 -0.021051933 0.000051535 -0.021543623 20 1 0.000675338 -0.000017717 0.008313991 21 1 0.007454093 -0.000003752 -0.001852367 22 1 0.003590765 0.005356652 -0.009585978 23 1 0.003590209 -0.005363622 -0.009547116 ------------------------------------------------------------------- Cartesian Forces: Max 0.022386124 RMS 0.010077494 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015329201 RMS 0.003644418 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 --- -0.04347 0.00052 0.00057 0.00209 0.00370 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02367 0.02511 Eigenvalues --- 0.02913 0.03108 0.03316 0.03321 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06466 Eigenvalues --- 0.08244 0.08437 0.08848 0.09479 0.11214 Eigenvalues --- 0.11794 0.12189 0.12733 0.15493 0.16233 Eigenvalues --- 0.16924 0.18887 0.23094 0.23916 0.25540 Eigenvalues --- 0.26083 0.27580 0.28275 0.29848 0.30385 Eigenvalues --- 0.31018 0.32081 0.33256 0.33972 0.35161 Eigenvalues --- 0.35187 0.36043 0.36147 0.38801 0.38930 Eigenvalues --- 0.40712 0.40991 0.43342 Eigenvectors required to have negative eigenvalues: R1 R13 D35 D33 D27 1 -0.55267 -0.55146 -0.18645 0.18641 0.13895 D70 R6 D34 D30 D15 1 -0.13868 0.13839 -0.11772 0.11760 -0.11481 RFO step: Lambda0=4.436992653D-03 Lambda=-1.42187329D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03190441 RMS(Int)= 0.00050401 Iteration 2 RMS(Cart)= 0.00052600 RMS(Int)= 0.00021424 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04902 0.00079 0.00000 0.17557 0.17574 4.22476 R2 2.62821 0.01529 0.00000 -0.00368 -0.00393 2.62429 R3 2.05907 -0.00044 0.00000 -0.00090 -0.00090 2.05817 R4 2.84874 0.00305 0.00000 0.00832 0.00845 2.85718 R5 2.66929 -0.00857 0.00000 -0.02618 -0.02638 2.64291 R6 2.64727 0.00405 0.00000 -0.01758 -0.01704 2.63023 R7 2.02860 0.00227 0.00000 0.00373 0.00373 2.03233 R8 2.65765 -0.01368 0.00000 -0.00171 -0.00223 2.65541 R9 2.62781 0.01533 0.00000 -0.00353 -0.00377 2.62404 R10 2.05104 0.00171 0.00000 0.00358 0.00358 2.05462 R11 2.05096 0.00173 0.00000 0.00362 0.00362 2.05458 R12 2.05893 -0.00039 0.00000 -0.00081 -0.00081 2.05812 R13 4.05581 0.00078 0.00000 0.17465 0.17482 4.23063 R14 2.84849 0.00304 0.00000 0.00838 0.00850 2.85700 R15 2.74449 -0.01322 0.00000 -0.03746 -0.03751 2.70698 R16 2.66870 -0.00856 0.00000 -0.02600 -0.02620 2.64250 R17 2.74469 -0.01322 0.00000 -0.03749 -0.03754 2.70715 R18 2.02834 0.00232 0.00000 0.00385 0.00385 2.03219 R19 2.09497 -0.00749 0.00000 -0.01619 -0.01604 2.07893 R20 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08329 R21 2.91200 0.00338 0.00000 0.02077 0.02070 2.93270 R22 4.29249 0.00202 0.00000 0.05759 0.05766 4.35015 R23 2.09490 -0.00748 0.00000 -0.01616 -0.01601 2.07890 R24 2.09784 -0.00670 0.00000 -0.01458 -0.01458 2.08327 R25 4.29125 0.00203 0.00000 0.05774 0.05780 4.34905 R26 2.07528 -0.00199 0.00000 0.00039 0.00039 2.07566 R27 2.07412 -0.00233 0.00000 -0.00115 -0.00143 2.07269 A1 1.66979 0.00668 0.00000 0.03116 0.03093 1.70072 A2 1.71065 0.00005 0.00000 0.00500 0.00550 1.71615 A3 1.69792 -0.00309 0.00000 -0.03408 -0.03415 1.66378 A4 2.10625 -0.00135 0.00000 -0.01234 -0.01276 2.09349 A5 2.09730 -0.00051 0.00000 0.00069 0.00119 2.09849 A6 2.00358 0.00024 0.00000 0.01006 0.01001 2.01360 A7 1.79128 0.00538 0.00000 0.01990 0.01974 1.81103 A8 1.88134 -0.00061 0.00000 -0.00869 -0.00864 1.87270 A9 1.53407 0.00302 0.00000 0.00476 0.00410 1.53817 A10 1.90579 -0.00244 0.00000 -0.00153 -0.00168 1.90411 A11 1.94071 0.00390 0.00000 0.03389 0.03379 1.97450 A12 2.30064 -0.00510 0.00000 -0.03748 -0.03727 2.26336 A13 2.05857 -0.00020 0.00000 0.00591 0.00568 2.06425 A14 2.09691 -0.00005 0.00000 -0.00218 -0.00234 2.09457 A15 2.11454 -0.00010 0.00000 -0.00852 -0.00861 2.10593 A16 2.05833 -0.00023 0.00000 0.00589 0.00566 2.06399 A17 2.11459 -0.00008 0.00000 -0.00847 -0.00855 2.10604 A18 2.09706 -0.00005 0.00000 -0.00225 -0.00240 2.09466 A19 2.10647 -0.00133 0.00000 -0.01239 -0.01281 2.09366 A20 1.66856 0.00667 0.00000 0.03129 0.03106 1.69963 A21 2.09792 -0.00052 0.00000 0.00059 0.00109 2.09902 A22 1.71085 0.00004 0.00000 0.00513 0.00564 1.71649 A23 2.00384 0.00024 0.00000 0.01002 0.00997 2.01381 A24 1.69629 -0.00307 0.00000 -0.03385 -0.03392 1.66237 A25 1.87453 0.00013 0.00000 -0.00450 -0.00450 1.87003 A26 1.87452 0.00010 0.00000 -0.00454 -0.00454 1.86998 A27 1.88042 -0.00064 0.00000 -0.00866 -0.00861 1.87182 A28 1.90618 -0.00241 0.00000 -0.00156 -0.00172 1.90446 A29 2.30167 -0.00511 0.00000 -0.03770 -0.03749 2.26419 A30 1.79105 0.00537 0.00000 0.02000 0.01984 1.81089 A31 1.53191 0.00304 0.00000 0.00514 0.00448 1.53638 A32 1.94123 0.00391 0.00000 0.03387 0.03377 1.97500 A33 1.91815 -0.00015 0.00000 0.00336 0.00375 1.92190 A34 1.88381 0.00039 0.00000 -0.00505 -0.00509 1.87873 A35 1.96885 -0.00117 0.00000 -0.00096 -0.00133 1.96753 A36 1.84596 -0.00036 0.00000 -0.00173 -0.00185 1.84410 A37 1.93016 0.00094 0.00000 0.00728 0.00710 1.93726 A38 1.91226 0.00039 0.00000 -0.00332 -0.00304 1.90923 A39 2.14657 -0.00067 0.00000 0.00470 0.00484 2.15142 A40 1.96885 -0.00115 0.00000 -0.00091 -0.00128 1.96757 A41 1.91830 -0.00015 0.00000 0.00339 0.00378 1.92207 A42 1.88366 0.00037 0.00000 -0.00512 -0.00516 1.87850 A43 1.93017 0.00092 0.00000 0.00720 0.00702 1.93719 A44 1.91225 0.00040 0.00000 -0.00329 -0.00300 1.90924 A45 1.84597 -0.00035 0.00000 -0.00169 -0.00181 1.84416 A46 2.14659 -0.00067 0.00000 0.00473 0.00487 2.15146 A47 1.86180 0.00452 0.00000 0.01073 0.01079 1.87259 A48 1.88859 0.00115 0.00000 0.01768 0.01732 1.90591 A49 1.89794 -0.00031 0.00000 0.00780 0.00756 1.90549 A50 1.88852 0.00114 0.00000 0.01767 0.01731 1.90583 A51 1.89779 -0.00030 0.00000 0.00785 0.00761 1.90540 A52 2.02283 -0.00536 0.00000 -0.05674 -0.05654 1.96629 A53 1.07249 -0.00008 0.00000 -0.00573 -0.00591 1.06657 A54 1.81181 -0.00010 0.00000 -0.00101 -0.00103 1.81078 A55 1.81228 -0.00010 0.00000 -0.00099 -0.00100 1.81127 D1 -3.02769 0.00298 0.00000 0.01341 0.01347 -3.01422 D2 -1.01707 0.00248 0.00000 0.01739 0.01714 -0.99993 D3 1.31373 -0.00196 0.00000 -0.02338 -0.02344 1.29029 D4 1.12400 0.00284 0.00000 0.01798 0.01798 1.14197 D5 3.13462 0.00233 0.00000 0.02196 0.02165 -3.12692 D6 -0.81777 -0.00211 0.00000 -0.01881 -0.01893 -0.83670 D7 -0.90795 0.00326 0.00000 0.01406 0.01397 -0.89398 D8 1.10267 0.00276 0.00000 0.01803 0.01764 1.12031 D9 -2.84971 -0.00168 0.00000 -0.02274 -0.02294 -2.87266 D10 1.16044 -0.00335 0.00000 -0.01127 -0.01157 1.14887 D11 -1.80746 -0.00099 0.00000 0.02031 0.02018 -1.78728 D12 2.95490 0.00061 0.00000 0.01141 0.01112 2.96602 D13 -0.01300 0.00297 0.00000 0.04299 0.04286 0.02987 D14 -0.61691 -0.00369 0.00000 0.00957 0.00939 -0.60752 D15 2.69838 -0.00133 0.00000 0.04115 0.04114 2.73951 D16 -1.17332 -0.00264 0.00000 -0.02733 -0.02691 -1.20022 D17 0.98955 -0.00238 0.00000 -0.01607 -0.01582 0.97373 D18 2.99478 -0.00267 0.00000 -0.01911 -0.01883 2.97595 D19 0.58816 0.00322 0.00000 -0.01135 -0.01117 0.57699 D20 2.75103 0.00348 0.00000 -0.00009 -0.00008 2.75094 D21 -1.52692 0.00319 0.00000 -0.00313 -0.00309 -1.53002 D22 -2.95963 -0.00120 0.00000 -0.01822 -0.01807 -2.97771 D23 -0.79677 -0.00094 0.00000 -0.00696 -0.00699 -0.80376 D24 1.20846 -0.00123 0.00000 -0.01000 -0.01000 1.19847 D25 1.95617 0.00009 0.00000 -0.01341 -0.01338 1.94279 D26 -0.03666 -0.00083 0.00000 -0.01255 -0.01246 -0.04912 D27 -2.70965 0.00651 0.00000 0.00798 0.00822 -2.70143 D28 0.00021 -0.00001 0.00000 -0.00003 -0.00003 0.00018 D29 -1.93288 -0.00478 0.00000 -0.01821 -0.01796 -1.95085 D30 1.80512 0.00098 0.00000 -0.02169 -0.02138 1.78374 D31 1.93385 0.00478 0.00000 0.01804 0.01779 1.95164 D32 0.00076 0.00000 0.00000 -0.00014 -0.00014 0.00062 D33 -2.54443 0.00577 0.00000 -0.00361 -0.00356 -2.54798 D34 -1.80819 -0.00098 0.00000 0.02224 0.02192 -1.78626 D35 2.54191 -0.00576 0.00000 0.00405 0.00399 2.54590 D36 -0.00328 0.00001 0.00000 0.00058 0.00057 -0.00270 D37 0.00057 0.00001 0.00000 -0.00005 -0.00005 0.00051 D38 2.97027 -0.00233 0.00000 -0.03196 -0.03223 2.93805 D39 -2.96939 0.00233 0.00000 0.03173 0.03200 -2.93739 D40 0.00032 -0.00001 0.00000 -0.00018 -0.00018 0.00015 D41 -2.95334 -0.00062 0.00000 -0.01187 -0.01158 -2.96492 D42 -1.15936 0.00332 0.00000 0.01104 0.01135 -1.14801 D43 0.61545 0.00369 0.00000 -0.00947 -0.00929 0.60616 D44 0.01479 -0.00297 0.00000 -0.04332 -0.04319 -0.02840 D45 1.80877 0.00097 0.00000 -0.02040 -0.02026 1.78851 D46 -2.69960 0.00134 0.00000 -0.04091 -0.04090 -2.74050 D47 1.01665 -0.00250 0.00000 -0.01744 -0.01719 0.99946 D48 3.02722 -0.00299 0.00000 -0.01346 -0.01352 3.01371 D49 -1.31416 0.00195 0.00000 0.02335 0.02341 -1.29075 D50 -3.13505 -0.00234 0.00000 -0.02202 -0.02170 3.12643 D51 -1.12448 -0.00284 0.00000 -0.01804 -0.01803 -1.14251 D52 0.81732 0.00210 0.00000 0.01877 0.01889 0.83621 D53 -1.10316 -0.00276 0.00000 -0.01805 -0.01765 -1.12081 D54 0.90741 -0.00326 0.00000 -0.01407 -0.01399 0.89343 D55 2.84921 0.00168 0.00000 0.02274 0.02294 2.87216 D56 -2.74856 -0.00348 0.00000 -0.00009 -0.00010 -2.74866 D57 1.52940 -0.00319 0.00000 0.00297 0.00293 1.53233 D58 -0.58582 -0.00321 0.00000 0.01122 0.01103 -0.57479 D59 0.79640 0.00094 0.00000 0.00728 0.00731 0.80371 D60 -1.20882 0.00123 0.00000 0.01034 0.01034 -1.19848 D61 2.95914 0.00121 0.00000 0.01859 0.01844 2.97759 D62 -0.98938 0.00238 0.00000 0.01615 0.01590 -0.97348 D63 -2.99461 0.00267 0.00000 0.01921 0.01893 -2.97568 D64 1.17336 0.00265 0.00000 0.02746 0.02703 1.20039 D65 0.05727 0.00153 0.00000 0.02044 0.02048 0.07775 D66 2.08571 0.00575 0.00000 0.05529 0.05560 2.14131 D67 -1.98669 -0.00038 0.00000 0.00152 0.00161 -1.98507 D68 0.03546 0.00082 0.00000 0.01277 0.01268 0.04814 D69 -1.95637 -0.00008 0.00000 0.01357 0.01353 -1.94284 D70 2.71180 -0.00650 0.00000 -0.00823 -0.00849 2.70331 D71 -0.05682 -0.00152 0.00000 -0.02052 -0.02056 -0.07738 D72 -2.08530 -0.00575 0.00000 -0.05537 -0.05569 -2.14099 D73 1.98723 0.00038 0.00000 -0.00164 -0.00173 1.98550 D74 1.72311 -0.00042 0.00000 0.02528 0.02530 1.74841 D75 -2.53089 -0.00023 0.00000 0.02008 0.02017 -2.51072 D76 -0.46198 0.00052 0.00000 0.01895 0.01921 -0.44278 D77 -0.00135 0.00000 0.00000 0.00010 0.00010 -0.00125 D78 -2.15765 0.00034 0.00000 -0.00909 -0.00924 -2.16689 D79 2.09741 0.00000 0.00000 -0.00927 -0.00932 2.08809 D80 2.15476 -0.00034 0.00000 0.00928 0.00943 2.16419 D81 -0.00154 0.00000 0.00000 0.00009 0.00009 -0.00145 D82 -2.02967 -0.00035 0.00000 -0.00009 0.00001 -2.02966 D83 -2.10032 0.00000 0.00000 0.00944 0.00949 -2.09083 D84 2.02656 0.00035 0.00000 0.00025 0.00015 2.02671 D85 -0.00156 0.00000 0.00000 0.00007 0.00007 -0.00149 D86 0.50770 -0.00079 0.00000 -0.02367 -0.02380 0.48390 D87 -1.21024 -0.00071 0.00000 -0.02209 -0.02219 -1.23243 D88 -1.72053 0.00040 0.00000 -0.02549 -0.02551 -1.74604 D89 0.46467 -0.00052 0.00000 -0.01913 -0.01939 0.44528 D90 2.53357 0.00023 0.00000 -0.02024 -0.02033 2.51323 D91 -0.50889 0.00079 0.00000 0.02373 0.02386 -0.48503 D92 1.20828 0.00071 0.00000 0.02210 0.02220 1.23048 D93 1.56468 0.00245 0.00000 0.00742 0.00737 1.57205 D94 0.45655 0.00257 0.00000 0.01368 0.01383 0.47038 D95 -0.45618 -0.00258 0.00000 -0.01377 -0.01392 -0.47010 D96 -1.56431 -0.00246 0.00000 -0.00751 -0.00746 -1.57177 D97 -2.58724 -0.00006 0.00000 -0.00320 -0.00330 -2.59054 D98 2.58782 0.00006 0.00000 0.00307 0.00317 2.59098 Item Value Threshold Converged? Maximum Force 0.015329 0.000450 NO RMS Force 0.003644 0.000300 NO Maximum Displacement 0.121873 0.001800 NO RMS Displacement 0.031907 0.001200 NO Predicted change in Energy=-4.915431D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217643 0.113845 0.006819 2 6 0 0.605235 -0.549038 -1.104853 3 6 0 -2.157659 -1.946674 -0.781499 4 6 0 -2.156141 -0.541491 -0.779488 5 6 0 -1.221208 -2.606544 0.003222 6 1 0 -1.085956 -3.682247 -0.100365 7 1 0 -1.080743 1.189727 -0.092981 8 1 0 -2.739845 0.004063 -1.516878 9 1 0 -2.742472 -2.488778 -1.520584 10 8 0 1.662946 -0.093073 -0.311542 11 8 0 1.661885 -2.400478 -0.315450 12 6 0 0.605066 -1.940895 -1.107472 13 6 0 -0.794711 -2.024702 1.331859 14 1 0 0.190911 -2.420034 1.619145 15 1 0 -1.497293 -2.391400 2.098186 16 6 0 -0.793609 -0.472788 1.334250 17 1 0 0.192160 -0.079818 1.624186 18 1 0 -1.496807 -0.107444 2.100646 19 6 0 2.299823 -1.247963 0.247559 20 1 0 3.361027 -1.248008 -0.035841 21 1 0 2.152715 -1.249780 1.334467 22 1 0 0.333722 -2.626721 -1.890078 23 1 0 0.335968 0.139163 -1.886195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.235646 0.000000 3 C 2.398085 3.113122 0.000000 4 C 1.388712 2.780488 1.405185 0.000000 5 C 2.720394 2.965983 1.388581 2.398162 0.000000 6 H 3.799887 3.699477 2.150513 3.386865 1.089110 7 H 1.089139 2.624825 3.386859 2.150555 3.800087 8 H 2.156572 3.415442 2.164508 1.087236 3.381158 9 H 3.381081 3.891345 1.087258 2.164471 2.156408 10 O 2.905505 1.398570 4.272437 3.873690 3.838614 11 O 3.836321 2.273213 3.874540 4.271825 2.907962 12 C 2.964096 1.391859 2.781895 3.112903 2.238751 13 C 2.551075 3.174114 2.515949 2.917395 1.511859 14 H 3.317252 3.330534 3.391599 3.845909 2.154083 15 H 3.275403 4.251397 2.987717 3.483856 2.124002 16 C 1.511957 2.812793 2.917082 2.515770 2.550960 17 H 2.154280 2.799723 3.846312 3.391947 3.318054 18 H 2.123914 3.858602 3.482277 2.986350 3.274239 19 C 3.779556 2.277969 4.627775 4.627044 3.781944 20 H 4.777099 3.037390 5.612489 5.611712 4.779542 21 H 3.870586 2.972544 4.852040 4.851465 3.872516 22 H 3.676364 2.237647 2.810407 3.432347 2.450061 23 H 2.449051 1.075463 3.433547 2.810462 3.678805 6 7 8 9 10 6 H 0.000000 7 H 4.871983 0.000000 8 H 4.281441 2.487147 0.000000 9 H 2.487054 4.281447 2.492845 0.000000 10 O 4.525840 3.036639 4.565833 5.158380 0.000000 11 O 3.039709 4.523392 5.157564 4.567111 2.307408 12 C 2.627952 3.697558 3.890874 3.417140 2.273116 13 C 2.209874 3.527682 4.001841 3.485050 3.531576 14 H 2.486019 4.192715 4.929525 4.297367 3.362913 15 H 2.582462 4.218909 4.511193 3.828244 4.590882 16 C 3.527637 2.209839 3.484845 4.001545 2.981187 17 H 4.193466 2.486099 4.297670 4.929983 2.431138 18 H 4.218112 2.582200 3.826755 4.509516 3.975285 19 C 4.184530 4.181689 5.484437 5.485497 1.432472 20 H 5.070043 5.067064 6.401702 6.402864 2.072044 21 H 4.297049 4.294654 5.799951 5.800800 2.070554 22 H 2.516484 4.449218 4.062894 3.101374 3.267718 23 H 4.451319 2.515228 3.100850 4.064055 2.072278 11 12 13 14 15 11 O 0.000000 12 C 1.398350 0.000000 13 C 2.981560 2.813669 0.000000 14 H 2.430392 2.799203 1.100123 0.000000 15 H 3.975692 3.859937 1.102427 1.755088 0.000000 16 C 3.530857 3.173899 1.551917 2.200504 2.181706 17 H 3.362699 3.331074 2.200442 2.340222 2.902126 18 H 4.590518 4.251050 2.181709 2.903155 2.283957 19 C 1.432561 2.277820 3.369743 2.775339 4.376112 20 H 2.072064 3.037072 4.443423 3.763277 5.428138 21 H 2.070566 2.972528 3.047594 2.302001 3.899887 22 H 2.072355 1.075387 3.466506 3.518204 4.394797 23 H 3.267273 2.237290 4.039384 4.342574 5.063585 16 17 18 19 20 16 C 0.000000 17 H 1.100104 0.000000 18 H 1.102418 1.755103 0.000000 19 C 3.369142 2.775231 4.375970 0.000000 20 H 4.442873 3.763253 5.428076 1.098394 0.000000 21 H 3.047055 2.301418 3.900125 1.096820 1.826955 22 H 4.038142 4.342442 5.061963 3.214967 3.808362 23 H 3.467232 3.520143 4.394858 3.214615 3.807760 21 22 23 21 H 0.000000 22 H 3.949986 0.000000 23 H 3.949988 2.765888 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 -1.140438 1.360157 0.092333 2 6 0 0.698349 0.697286 -0.992829 3 6 0 -2.068753 -0.700622 -0.709062 4 6 0 -2.067429 0.704562 -0.707294 5 6 0 -1.143631 -1.360233 0.089197 6 1 0 -1.006774 -2.435939 -0.012227 7 1 0 -1.002241 2.436037 -0.005688 8 1 0 -2.640510 1.249907 -1.453122 9 1 0 -2.642791 -1.242934 -1.456396 10 8 0 1.744464 1.153526 -0.184443 11 8 0 1.743731 -1.153879 -0.187931 12 6 0 0.698382 -0.694571 -0.995188 13 6 0 -0.736394 -0.778091 1.423733 14 1 0 0.245032 -1.173251 1.725268 15 1 0 -1.449904 -1.144730 2.179925 16 6 0 -0.735510 0.773824 1.425847 17 1 0 0.245933 1.166967 1.729885 18 1 0 -1.449722 1.139226 2.181960 19 6 0 2.373353 -0.001183 0.383995 20 1 0 3.438531 -0.001153 0.115919 21 1 0 2.210597 -0.002814 1.468672 22 1 0 0.438425 -1.380576 -1.781493 23 1 0 0.440290 1.385309 -1.778100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063639 1.0592422 0.9899823 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3038294083 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\EXO\exodioxole 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000095 0.006241 -0.000056 Ang= 0.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486813565 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008629294 -0.000578692 -0.003677437 2 6 -0.000804887 0.009537819 0.009122688 3 6 -0.008236529 0.006075532 0.001190847 4 6 -0.008265182 -0.006045827 0.001195577 5 6 0.008666459 0.000592934 -0.003675902 6 1 -0.002396509 -0.000235222 0.000487161 7 1 -0.002390627 0.000221638 0.000485677 8 1 0.000579892 0.000241963 -0.001149330 9 1 0.000579995 -0.000239765 -0.001141304 10 8 0.004060231 -0.005750387 -0.001409156 11 8 0.004074429 0.005747421 -0.001392755 12 6 -0.000841340 -0.009570741 0.009126363 13 6 -0.000205398 -0.002887568 0.004853019 14 1 -0.003328897 -0.000531301 -0.001795081 15 1 0.001508378 0.000581256 -0.001405847 16 6 -0.000212024 0.002867834 0.004868734 17 1 -0.003323882 0.000547772 -0.001802936 18 1 0.001509925 -0.000580857 -0.001411181 19 6 -0.007255014 0.000018606 -0.007833562 20 1 0.000425183 -0.000007223 0.003741217 21 1 0.003958199 -0.000007009 0.000134692 22 1 0.001643675 0.002790625 -0.004263682 23 1 0.001624627 -0.002788809 -0.004247801 ------------------------------------------------------------------- Cartesian Forces: Max 0.009570741 RMS 0.004103798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005757083 RMS 0.001409040 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 --- -0.04204 0.00052 0.00057 0.00209 0.00370 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02909 0.03108 0.03316 0.03321 0.03727 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08398 0.08865 0.09429 0.11208 Eigenvalues --- 0.11789 0.12181 0.12728 0.15491 0.16236 Eigenvalues --- 0.16921 0.18899 0.23090 0.23914 0.25535 Eigenvalues --- 0.26075 0.27578 0.28271 0.29834 0.30385 Eigenvalues --- 0.31001 0.32080 0.33289 0.33983 0.35161 Eigenvalues --- 0.35187 0.36042 0.36147 0.38801 0.38929 Eigenvalues --- 0.40709 0.40990 0.43286 Eigenvectors required to have negative eigenvalues: R1 R13 D35 D33 D27 1 -0.55634 -0.55523 -0.18265 0.18264 0.14320 D70 R6 D34 D30 D15 1 -0.14300 0.13456 -0.11443 0.11435 -0.11018 RFO step: Lambda0=7.681743073D-04 Lambda=-3.69035873D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753586 RMS(Int)= 0.00035392 Iteration 2 RMS(Cart)= 0.00034770 RMS(Int)= 0.00016677 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22476 0.00084 0.00000 0.12992 0.13005 4.35481 R2 2.62429 0.00575 0.00000 -0.00486 -0.00499 2.61929 R3 2.05817 -0.00013 0.00000 -0.00023 -0.00023 2.05795 R4 2.85718 0.00125 0.00000 0.00503 0.00508 2.86226 R5 2.64291 -0.00220 0.00000 -0.01161 -0.01161 2.63131 R6 2.63023 0.00240 0.00000 -0.00819 -0.00777 2.62246 R7 2.03233 0.00089 0.00000 0.00285 0.00285 2.03518 R8 2.65541 -0.00455 0.00000 0.00381 0.00353 2.65895 R9 2.62404 0.00576 0.00000 -0.00466 -0.00478 2.61925 R10 2.05462 0.00058 0.00000 0.00189 0.00189 2.05651 R11 2.05458 0.00059 0.00000 0.00193 0.00193 2.05651 R12 2.05812 -0.00011 0.00000 -0.00017 -0.00017 2.05794 R13 4.23063 0.00082 0.00000 0.12689 0.12703 4.35765 R14 2.85700 0.00125 0.00000 0.00516 0.00520 2.86220 R15 2.70698 -0.00402 0.00000 -0.01491 -0.01503 2.69195 R16 2.64250 -0.00220 0.00000 -0.01131 -0.01130 2.63120 R17 2.70715 -0.00402 0.00000 -0.01501 -0.01512 2.69203 R18 2.03219 0.00091 0.00000 0.00297 0.00297 2.03516 R19 2.07893 -0.00230 0.00000 -0.00847 -0.00848 2.07045 R20 2.08329 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R21 2.93270 0.00133 0.00000 0.01205 0.01198 2.94468 R22 4.35015 0.00153 0.00000 0.07354 0.07354 4.42369 R23 2.07890 -0.00230 0.00000 -0.00844 -0.00844 2.07045 R24 2.08327 -0.00214 0.00000 -0.00674 -0.00674 2.07653 R25 4.34905 0.00154 0.00000 0.07424 0.07425 4.42330 R26 2.07566 -0.00055 0.00000 0.00032 0.00032 2.07598 R27 2.07269 -0.00059 0.00000 0.00196 0.00181 2.07450 A1 1.70072 0.00291 0.00000 0.02225 0.02212 1.72284 A2 1.71615 0.00019 0.00000 0.01633 0.01655 1.73271 A3 1.66378 -0.00130 0.00000 -0.02564 -0.02560 1.63818 A4 2.09349 -0.00069 0.00000 -0.01161 -0.01203 2.08146 A5 2.09849 -0.00030 0.00000 0.00108 0.00132 2.09981 A6 2.01360 0.00020 0.00000 0.00487 0.00498 2.01858 A7 1.81103 0.00234 0.00000 0.03126 0.03118 1.84221 A8 1.87270 -0.00032 0.00000 -0.00678 -0.00676 1.86594 A9 1.53817 0.00144 0.00000 0.00772 0.00722 1.54538 A10 1.90411 -0.00096 0.00000 -0.00051 -0.00074 1.90338 A11 1.97450 0.00161 0.00000 0.02160 0.02114 1.99565 A12 2.26336 -0.00235 0.00000 -0.03625 -0.03607 2.22729 A13 2.06425 -0.00014 0.00000 0.00341 0.00328 2.06754 A14 2.09457 0.00001 0.00000 -0.00349 -0.00377 2.09079 A15 2.10593 -0.00009 0.00000 -0.00657 -0.00680 2.09913 A16 2.06399 -0.00015 0.00000 0.00355 0.00342 2.06741 A17 2.10604 -0.00008 0.00000 -0.00662 -0.00684 2.09919 A18 2.09466 0.00001 0.00000 -0.00358 -0.00385 2.09080 A19 2.09366 -0.00068 0.00000 -0.01176 -0.01220 2.08146 A20 1.69963 0.00291 0.00000 0.02284 0.02272 1.72235 A21 2.09902 -0.00030 0.00000 0.00083 0.00107 2.10009 A22 1.71649 0.00018 0.00000 0.01650 0.01673 1.73322 A23 2.01381 0.00020 0.00000 0.00474 0.00484 2.01865 A24 1.66237 -0.00129 0.00000 -0.02506 -0.02502 1.63734 A25 1.87003 0.00008 0.00000 -0.00302 -0.00318 1.86685 A26 1.86998 0.00008 0.00000 -0.00299 -0.00314 1.86683 A27 1.87182 -0.00034 0.00000 -0.00628 -0.00625 1.86557 A28 1.90446 -0.00095 0.00000 -0.00075 -0.00100 1.90345 A29 2.26419 -0.00235 0.00000 -0.03680 -0.03662 2.22757 A30 1.81089 0.00234 0.00000 0.03153 0.03146 1.84235 A31 1.53638 0.00144 0.00000 0.00887 0.00839 1.54477 A32 1.97500 0.00161 0.00000 0.02135 0.02084 1.99583 A33 1.92190 -0.00001 0.00000 -0.00742 -0.00717 1.91473 A34 1.87873 0.00010 0.00000 -0.00033 -0.00037 1.87836 A35 1.96753 -0.00040 0.00000 -0.00013 -0.00031 1.96722 A36 1.84410 -0.00013 0.00000 -0.00039 -0.00045 1.84365 A37 1.93726 0.00031 0.00000 0.01025 0.01011 1.94737 A38 1.90923 0.00015 0.00000 -0.00230 -0.00214 1.90709 A39 2.15142 0.00000 0.00000 0.00519 0.00502 2.15643 A40 1.96757 -0.00039 0.00000 -0.00011 -0.00029 1.96728 A41 1.92207 -0.00001 0.00000 -0.00742 -0.00717 1.91490 A42 1.87850 0.00009 0.00000 -0.00031 -0.00035 1.87816 A43 1.93719 0.00030 0.00000 0.01024 0.01010 1.94730 A44 1.90924 0.00015 0.00000 -0.00232 -0.00215 1.90709 A45 1.84416 -0.00013 0.00000 -0.00041 -0.00047 1.84369 A46 2.15146 0.00000 0.00000 0.00507 0.00489 2.15635 A47 1.87259 0.00166 0.00000 0.00328 0.00294 1.87553 A48 1.90591 0.00048 0.00000 0.01016 0.01008 1.91599 A49 1.90549 -0.00011 0.00000 0.01086 0.01091 1.91640 A50 1.90583 0.00047 0.00000 0.01021 0.01013 1.91596 A51 1.90540 -0.00010 0.00000 0.01094 0.01099 1.91639 A52 1.96629 -0.00221 0.00000 -0.04333 -0.04330 1.92299 A53 1.06657 -0.00019 0.00000 -0.00784 -0.00792 1.05865 A54 1.81078 -0.00015 0.00000 -0.00274 -0.00273 1.80805 A55 1.81127 -0.00015 0.00000 -0.00277 -0.00277 1.80850 D1 -3.01422 0.00118 0.00000 0.00076 0.00084 -3.01338 D2 -0.99993 0.00104 0.00000 0.01176 0.01162 -0.98832 D3 1.29029 -0.00100 0.00000 -0.02568 -0.02573 1.26456 D4 1.14197 0.00111 0.00000 0.00320 0.00309 1.14507 D5 -3.12692 0.00097 0.00000 0.01420 0.01387 -3.11305 D6 -0.83670 -0.00107 0.00000 -0.02324 -0.02348 -0.86018 D7 -0.89398 0.00115 0.00000 0.00069 0.00068 -0.89330 D8 1.12031 0.00101 0.00000 0.01169 0.01145 1.13176 D9 -2.87266 -0.00103 0.00000 -0.02575 -0.02589 -2.89855 D10 1.14887 -0.00144 0.00000 -0.00826 -0.00837 1.14050 D11 -1.78728 -0.00026 0.00000 0.02861 0.02860 -1.75868 D12 2.96602 0.00041 0.00000 0.02183 0.02155 2.98757 D13 0.02987 0.00160 0.00000 0.05870 0.05853 0.08839 D14 -0.60752 -0.00163 0.00000 0.00806 0.00794 -0.59958 D15 2.73951 -0.00045 0.00000 0.04493 0.04491 2.78442 D16 -1.20022 -0.00110 0.00000 -0.01952 -0.01930 -1.21953 D17 0.97373 -0.00100 0.00000 -0.01184 -0.01176 0.96196 D18 2.97595 -0.00110 0.00000 -0.01635 -0.01620 2.95975 D19 0.57699 0.00147 0.00000 -0.00885 -0.00874 0.56826 D20 2.75094 0.00157 0.00000 -0.00118 -0.00120 2.74975 D21 -1.53002 0.00146 0.00000 -0.00568 -0.00563 -1.53565 D22 -2.97771 -0.00069 0.00000 -0.02590 -0.02588 -3.00359 D23 -0.80376 -0.00059 0.00000 -0.01822 -0.01834 -0.82210 D24 1.19847 -0.00070 0.00000 -0.02272 -0.02278 1.17569 D25 1.94279 -0.00020 0.00000 -0.01916 -0.01909 1.92370 D26 -0.04912 -0.00057 0.00000 -0.02651 -0.02653 -0.07565 D27 -2.70143 0.00289 0.00000 0.00934 0.00984 -2.69159 D28 0.00018 0.00000 0.00000 -0.00002 -0.00001 0.00017 D29 -1.95085 -0.00209 0.00000 -0.03309 -0.03291 -1.98375 D30 1.78374 0.00053 0.00000 -0.01172 -0.01169 1.77205 D31 1.95164 0.00209 0.00000 0.03261 0.03244 1.98408 D32 0.00062 0.00000 0.00000 -0.00046 -0.00046 0.00016 D33 -2.54798 0.00262 0.00000 0.02091 0.02076 -2.52722 D34 -1.78626 -0.00053 0.00000 0.01359 0.01354 -1.77272 D35 2.54590 -0.00262 0.00000 -0.01948 -0.01935 2.52654 D36 -0.00270 0.00001 0.00000 0.00188 0.00186 -0.00084 D37 0.00051 0.00000 0.00000 -0.00036 -0.00036 0.00016 D38 2.93805 -0.00118 0.00000 -0.03736 -0.03751 2.90053 D39 -2.93739 0.00118 0.00000 0.03675 0.03691 -2.90047 D40 0.00015 0.00000 0.00000 -0.00025 -0.00024 -0.00010 D41 -2.96492 -0.00042 0.00000 -0.02266 -0.02237 -2.98729 D42 -1.14801 0.00143 0.00000 0.00798 0.00810 -1.13991 D43 0.60616 0.00163 0.00000 -0.00734 -0.00722 0.59894 D44 -0.02840 -0.00160 0.00000 -0.05964 -0.05945 -0.08785 D45 1.78851 0.00025 0.00000 -0.02900 -0.02898 1.75953 D46 -2.74050 0.00045 0.00000 -0.04432 -0.04430 -2.78480 D47 0.99946 -0.00105 0.00000 -0.01173 -0.01160 0.98787 D48 3.01371 -0.00119 0.00000 -0.00070 -0.00079 3.01292 D49 -1.29075 0.00100 0.00000 0.02571 0.02576 -1.26499 D50 3.12643 -0.00098 0.00000 -0.01415 -0.01382 3.11261 D51 -1.14251 -0.00111 0.00000 -0.00312 -0.00301 -1.14552 D52 0.83621 0.00107 0.00000 0.02330 0.02354 0.85975 D53 -1.12081 -0.00101 0.00000 -0.01165 -0.01141 -1.13222 D54 0.89343 -0.00115 0.00000 -0.00061 -0.00060 0.89283 D55 2.87216 0.00103 0.00000 0.02580 0.02594 2.89810 D56 -2.74866 -0.00157 0.00000 0.00037 0.00038 -2.74828 D57 1.53233 -0.00146 0.00000 0.00486 0.00482 1.53715 D58 -0.57479 -0.00147 0.00000 0.00804 0.00792 -0.56687 D59 0.80371 0.00059 0.00000 0.01887 0.01900 0.82271 D60 -1.19848 0.00070 0.00000 0.02337 0.02343 -1.17505 D61 2.97759 0.00070 0.00000 0.02654 0.02653 3.00412 D62 -0.97348 0.00100 0.00000 0.01204 0.01196 -0.96153 D63 -2.97568 0.00111 0.00000 0.01653 0.01639 -2.95929 D64 1.20039 0.00110 0.00000 0.01971 0.01949 1.21988 D65 0.07775 0.00103 0.00000 0.04296 0.04313 0.12089 D66 2.14131 0.00278 0.00000 0.06243 0.06250 2.20381 D67 -1.98507 0.00028 0.00000 0.02227 0.02229 -1.96279 D68 0.04814 0.00057 0.00000 0.02723 0.02725 0.07539 D69 -1.94284 0.00021 0.00000 0.01928 0.01921 -1.92363 D70 2.70331 -0.00289 0.00000 -0.01054 -0.01108 2.69223 D71 -0.07738 -0.00102 0.00000 -0.04324 -0.04341 -0.12079 D72 -2.14099 -0.00278 0.00000 -0.06268 -0.06274 -2.20373 D73 1.98550 -0.00028 0.00000 -0.02259 -0.02261 1.96289 D74 1.74841 0.00016 0.00000 0.02691 0.02695 1.77536 D75 -2.51072 0.00020 0.00000 0.02267 0.02278 -2.48793 D76 -0.44278 0.00046 0.00000 0.02509 0.02532 -0.41746 D77 -0.00125 0.00000 0.00000 0.00042 0.00042 -0.00082 D78 -2.16689 0.00007 0.00000 0.00244 0.00235 -2.16454 D79 2.08809 -0.00003 0.00000 -0.00163 -0.00167 2.08642 D80 2.16419 -0.00007 0.00000 -0.00160 -0.00151 2.16268 D81 -0.00145 0.00000 0.00000 0.00042 0.00042 -0.00104 D82 -2.02966 -0.00011 0.00000 -0.00365 -0.00360 -2.03326 D83 -2.09083 0.00004 0.00000 0.00249 0.00254 -2.08829 D84 2.02671 0.00011 0.00000 0.00451 0.00447 2.03118 D85 -0.00149 0.00000 0.00000 0.00045 0.00045 -0.00105 D86 0.48390 -0.00060 0.00000 -0.03132 -0.03130 0.45260 D87 -1.23243 -0.00048 0.00000 -0.02824 -0.02824 -1.26066 D88 -1.74604 -0.00017 0.00000 -0.02775 -0.02778 -1.77382 D89 0.44528 -0.00046 0.00000 -0.02591 -0.02614 0.41914 D90 2.51323 -0.00020 0.00000 -0.02352 -0.02363 2.48961 D91 -0.48503 0.00060 0.00000 0.03169 0.03167 -0.45336 D92 1.23048 0.00048 0.00000 0.02866 0.02866 1.25913 D93 1.57205 0.00081 0.00000 0.00360 0.00357 1.57562 D94 0.47038 0.00105 0.00000 0.01259 0.01263 0.48301 D95 -0.47010 -0.00106 0.00000 -0.01271 -0.01275 -0.48285 D96 -1.57177 -0.00082 0.00000 -0.00372 -0.00369 -1.57546 D97 -2.59054 -0.00012 0.00000 -0.00461 -0.00464 -2.59518 D98 2.59098 0.00012 0.00000 0.00438 0.00441 2.59540 Item Value Threshold Converged? Maximum Force 0.005757 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.118514 0.001800 NO RMS Displacement 0.027494 0.001200 NO Predicted change in Energy=-1.624206D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252926 0.117847 0.014343 2 6 0 0.647373 -0.551334 -1.104418 3 6 0 -2.196573 -1.947557 -0.762225 4 6 0 -2.195274 -0.540504 -0.760089 5 6 0 -1.255646 -2.610140 0.010285 6 1 0 -1.148078 -3.689075 -0.091135 7 1 0 -1.143458 1.196918 -0.083546 8 1 0 -2.760279 0.001907 -1.515644 9 1 0 -2.762656 -2.486619 -1.519372 10 8 0 1.714042 -0.098449 -0.332427 11 8 0 1.712942 -2.395482 -0.336175 12 6 0 0.646828 -1.939078 -1.106754 13 6 0 -0.805868 -2.027733 1.334125 14 1 0 0.177136 -2.431655 1.600528 15 1 0 -1.495217 -2.391190 2.108836 16 6 0 -0.804936 -0.469479 1.336651 17 1 0 0.178299 -0.067671 1.605384 18 1 0 -1.494661 -0.107715 2.111816 19 6 0 2.331002 -1.248171 0.239197 20 1 0 3.404634 -1.248319 0.006493 21 1 0 2.179171 -1.249873 1.326426 22 1 0 0.369916 -2.595163 -1.914663 23 1 0 0.371596 0.107457 -1.910524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304466 0.000000 3 C 2.399879 3.186623 0.000000 4 C 1.386070 2.863446 1.407055 0.000000 5 C 2.727991 3.017073 1.386049 2.399952 0.000000 6 H 3.809826 3.754439 2.140698 3.384910 1.089017 7 H 1.089018 2.702895 3.384875 2.140715 3.809866 8 H 2.150910 3.476676 2.164674 1.088257 3.378634 9 H 3.378581 3.942818 1.088260 2.164670 2.150858 10 O 2.994984 1.392428 4.347049 3.957405 3.904495 11 O 3.903339 2.264181 3.958088 4.346814 2.996435 12 C 3.016101 1.387747 2.864211 3.186492 2.305972 13 C 2.558359 3.199712 2.516977 2.920279 1.514612 14 H 3.325812 3.327681 3.383999 3.844124 2.147927 15 H 3.277328 4.277939 2.988595 3.485090 2.123500 16 C 1.514643 2.841605 2.920042 2.516823 2.558284 17 H 2.148077 2.792309 3.844420 3.384211 3.326363 18 H 2.123372 3.889636 3.483936 2.987641 3.276536 19 C 3.842018 2.263954 4.689448 4.688980 3.843358 20 H 4.853796 3.053260 5.696786 5.696280 4.855180 21 H 3.920652 2.956918 4.898608 4.898215 3.921800 22 H 3.703391 2.216014 2.886932 3.483513 2.519544 23 H 2.518788 1.076971 3.483844 2.886551 3.704424 6 7 8 9 10 6 H 0.000000 7 H 4.886002 0.000000 8 H 4.272209 2.468414 0.000000 9 H 2.468324 4.272218 2.488530 0.000000 10 O 4.598103 3.147256 4.629214 5.210855 0.000000 11 O 3.149423 4.596540 5.210406 4.630252 2.297036 12 C 2.704747 3.753206 3.942460 3.477734 2.264165 13 C 2.215521 3.538662 4.007536 3.490278 3.584616 14 H 2.489783 4.212673 4.925562 4.287094 3.397388 15 H 2.577767 4.219573 4.523732 3.844399 4.638509 16 C 3.538661 2.215498 3.490151 4.007292 3.044459 17 H 4.213316 2.489721 4.287295 4.925914 2.472764 18 H 4.218916 2.577794 3.843471 4.522446 4.033631 19 C 4.262761 4.260809 5.528409 5.529165 1.424519 20 H 5.166624 5.164536 6.471948 6.472798 2.072479 21 H 4.362313 4.360582 5.834594 5.835217 2.072176 22 H 2.612701 4.474726 4.086822 3.159279 3.247110 23 H 4.475852 2.611545 3.158436 4.087269 2.082054 11 12 13 14 15 11 O 0.000000 12 C 1.392370 0.000000 13 C 3.044593 2.841844 0.000000 14 H 2.472008 2.791526 1.095637 0.000000 15 H 4.033656 3.890087 1.098854 1.748365 0.000000 16 C 3.584347 3.199620 1.558257 2.210031 2.183056 17 H 3.397571 3.328270 2.209980 2.363990 2.907381 18 H 4.638454 4.277740 2.183050 2.908096 2.283477 19 C 1.424561 2.263930 3.412702 2.809447 4.409307 20 H 2.072492 3.053188 4.483125 3.789191 5.452938 21 H 2.072204 2.956931 3.084734 2.340915 3.926308 22 H 2.082118 1.076961 3.501296 3.524268 4.439468 23 H 3.246920 2.215876 4.058720 4.337326 5.087582 16 17 18 19 20 16 C 0.000000 17 H 1.095637 0.000000 18 H 1.098851 1.748391 0.000000 19 C 3.412459 2.809658 4.409426 0.000000 20 H 4.482900 3.789409 5.453113 1.098561 0.000000 21 H 3.084480 2.340707 3.926628 1.097780 1.801106 22 H 4.058307 4.337703 5.086902 3.209261 3.835927 23 H 3.501604 3.525570 4.439418 3.209096 3.835675 21 22 23 21 H 0.000000 22 H 3.948147 0.000000 23 H 3.948103 2.702624 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 -1.182687 1.363974 0.083498 2 6 0 0.747776 0.694554 -0.982220 3 6 0 -2.104007 -0.702411 -0.716908 4 6 0 -2.103241 0.704644 -0.715912 5 6 0 -1.184374 -1.364017 0.081644 6 1 0 -1.073704 -2.442997 -0.015890 7 1 0 -1.070943 2.443003 -0.012256 8 1 0 -2.647517 1.246227 -1.487116 9 1 0 -2.648950 -1.242301 -1.488831 10 8 0 1.792740 1.148460 -0.181672 11 8 0 1.792519 -1.148575 -0.183531 12 6 0 0.747763 -0.693192 -0.983411 13 6 0 -0.771233 -0.780355 1.416824 14 1 0 0.204240 -1.183704 1.710396 15 1 0 -1.481426 -1.143421 2.172660 16 6 0 -0.770897 0.777901 1.418073 17 1 0 0.204471 1.180285 1.713309 18 1 0 -1.481723 1.140055 2.173748 19 6 0 2.394195 -0.000567 0.407600 20 1 0 3.473799 -0.000521 0.204399 21 1 0 2.212634 -0.001427 1.490262 22 1 0 0.493312 -1.350043 -1.798056 23 1 0 0.493966 1.352581 -1.796129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097830 1.0248033 0.9593837 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1183247238 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\EXO\exodioxole 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000328 0.005310 -0.000101 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546539 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000994962 0.000068543 -0.000507987 2 6 -0.000537749 0.001374319 0.001111654 3 6 -0.001308788 0.000249813 0.000004601 4 6 -0.001328316 -0.000253988 -0.000011009 5 6 0.000987293 -0.000050102 -0.000517161 6 1 -0.000294641 -0.000081619 0.000328346 7 1 -0.000300915 0.000082546 0.000331086 8 1 -0.000002614 -0.000008997 -0.000052739 9 1 -0.000001540 0.000008843 -0.000053651 10 8 0.001357455 -0.000041372 -0.000358459 11 8 0.001348479 0.000041235 -0.000355373 12 6 -0.000531940 -0.001384158 0.001104984 13 6 -0.000471638 0.000033356 0.000442719 14 1 -0.000231068 -0.000219805 -0.000404949 15 1 0.000002765 0.000011608 0.000040515 16 6 -0.000470712 -0.000039540 0.000454055 17 1 -0.000234541 0.000226201 -0.000414062 18 1 0.000007340 -0.000013081 0.000043166 19 6 0.000132072 -0.000000703 -0.000641403 20 1 0.000049543 -0.000001424 0.000215588 21 1 0.000254640 -0.000004184 0.000345114 22 1 0.000293072 0.000358154 -0.000549890 23 1 0.000286843 -0.000355642 -0.000555144 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384158 RMS 0.000543206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001020496 RMS 0.000248896 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 --- -0.04111 0.00052 0.00058 0.00209 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05471 0.06222 0.06463 Eigenvalues --- 0.08232 0.08347 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12715 0.15484 0.16226 Eigenvalues --- 0.16912 0.18888 0.23043 0.23907 0.25521 Eigenvalues --- 0.26043 0.27575 0.28251 0.29811 0.30385 Eigenvalues --- 0.30982 0.32068 0.33290 0.33976 0.35161 Eigenvalues --- 0.35187 0.36041 0.36146 0.38801 0.38928 Eigenvalues --- 0.40701 0.40973 0.43197 Eigenvectors required to have negative eigenvalues: R1 R13 D33 D35 D70 1 -0.55840 -0.55777 0.18006 -0.17988 -0.14545 D27 R6 D30 D34 D43 1 0.14540 0.13255 0.11210 -0.11191 0.10535 RFO step: Lambda0=3.129145981D-06 Lambda=-2.24128373D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00858397 RMS(Int)= 0.00007682 Iteration 2 RMS(Cart)= 0.00006876 RMS(Int)= 0.00004363 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35481 0.00064 0.00000 0.02538 0.02540 4.38021 R2 2.61929 0.00102 0.00000 0.00039 0.00039 2.61968 R3 2.05795 0.00002 0.00000 0.00010 0.00010 2.05804 R4 2.86226 0.00009 0.00000 0.00067 0.00064 2.86290 R5 2.63131 0.00053 0.00000 0.00088 0.00095 2.63225 R6 2.62246 0.00089 0.00000 0.00196 0.00205 2.62451 R7 2.03518 0.00012 0.00000 0.00055 0.00055 2.03573 R8 2.65895 -0.00009 0.00000 0.00189 0.00189 2.66083 R9 2.61925 0.00100 0.00000 0.00053 0.00053 2.61978 R10 2.05651 0.00003 0.00000 0.00009 0.00009 2.05661 R11 2.05651 0.00003 0.00000 0.00011 0.00011 2.05662 R12 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R13 4.35765 0.00064 0.00000 0.02150 0.02152 4.37918 R14 2.86220 0.00009 0.00000 0.00081 0.00078 2.86298 R15 2.69195 -0.00013 0.00000 0.00086 0.00083 2.69278 R16 2.63120 0.00052 0.00000 0.00118 0.00125 2.63245 R17 2.69203 -0.00013 0.00000 0.00073 0.00070 2.69273 R18 2.03516 0.00012 0.00000 0.00061 0.00061 2.03577 R19 2.07045 0.00016 0.00000 -0.00020 -0.00025 2.07020 R20 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R21 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R22 4.42369 0.00052 0.00000 -0.00018 -0.00019 4.42349 R23 2.07045 0.00016 0.00000 -0.00018 -0.00023 2.07022 R24 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R25 4.42330 0.00052 0.00000 -0.00004 -0.00005 4.42324 R26 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R27 2.07450 0.00027 0.00000 0.00176 0.00179 2.07629 A1 1.72284 0.00058 0.00000 0.00398 0.00400 1.72684 A2 1.73271 0.00002 0.00000 0.00644 0.00644 1.73914 A3 1.63818 -0.00025 0.00000 -0.00410 -0.00412 1.63406 A4 2.08146 -0.00005 0.00000 -0.00063 -0.00067 2.08080 A5 2.09981 -0.00011 0.00000 -0.00040 -0.00040 2.09941 A6 2.01858 0.00000 0.00000 -0.00174 -0.00173 2.01684 A7 1.84221 0.00054 0.00000 0.01947 0.01950 1.86171 A8 1.86594 -0.00010 0.00000 -0.00179 -0.00179 1.86415 A9 1.54538 0.00015 0.00000 -0.00062 -0.00066 1.54472 A10 1.90338 -0.00017 0.00000 -0.00067 -0.00078 1.90260 A11 1.99565 0.00010 0.00000 -0.00061 -0.00067 1.99498 A12 2.22729 -0.00024 0.00000 -0.00767 -0.00767 2.21963 A13 2.06754 -0.00010 0.00000 0.00015 0.00015 2.06769 A14 2.09079 0.00001 0.00000 -0.00063 -0.00063 2.09017 A15 2.09913 0.00007 0.00000 0.00015 0.00015 2.09928 A16 2.06741 -0.00011 0.00000 0.00038 0.00038 2.06779 A17 2.09919 0.00008 0.00000 0.00004 0.00004 2.09924 A18 2.09080 0.00001 0.00000 -0.00065 -0.00065 2.09015 A19 2.08146 -0.00005 0.00000 -0.00070 -0.00074 2.08073 A20 1.72235 0.00058 0.00000 0.00474 0.00476 1.72711 A21 2.10009 -0.00011 0.00000 -0.00081 -0.00082 2.09927 A22 1.73322 0.00002 0.00000 0.00621 0.00620 1.73942 A23 2.01865 0.00000 0.00000 -0.00192 -0.00191 2.01674 A24 1.63734 -0.00025 0.00000 -0.00312 -0.00313 1.63421 A25 1.86685 -0.00004 0.00000 -0.00118 -0.00140 1.86545 A26 1.86683 -0.00004 0.00000 -0.00113 -0.00135 1.86548 A27 1.86557 -0.00011 0.00000 -0.00110 -0.00111 1.86446 A28 1.90345 -0.00017 0.00000 -0.00093 -0.00105 1.90240 A29 2.22757 -0.00024 0.00000 -0.00823 -0.00823 2.21934 A30 1.84235 0.00054 0.00000 0.01953 0.01957 1.86192 A31 1.54477 0.00016 0.00000 0.00056 0.00052 1.54529 A32 1.99583 0.00010 0.00000 -0.00097 -0.00104 1.99479 A33 1.91473 0.00000 0.00000 -0.00485 -0.00488 1.90985 A34 1.87836 -0.00003 0.00000 0.00146 0.00148 1.87984 A35 1.96722 0.00007 0.00000 0.00054 0.00054 1.96776 A36 1.84365 0.00003 0.00000 0.00032 0.00033 1.84398 A37 1.94737 -0.00006 0.00000 0.00248 0.00249 1.94985 A38 1.90709 0.00000 0.00000 0.00005 0.00004 1.90713 A39 2.15643 0.00021 0.00000 -0.00168 -0.00170 2.15473 A40 1.96728 0.00007 0.00000 0.00046 0.00047 1.96774 A41 1.91490 0.00000 0.00000 -0.00500 -0.00503 1.90987 A42 1.87816 -0.00003 0.00000 0.00171 0.00173 1.87989 A43 1.94730 -0.00006 0.00000 0.00256 0.00256 1.94986 A44 1.90709 0.00000 0.00000 0.00004 0.00003 1.90711 A45 1.84369 0.00003 0.00000 0.00023 0.00024 1.84393 A46 2.15635 0.00021 0.00000 -0.00148 -0.00151 2.15484 A47 1.87553 0.00038 0.00000 -0.00166 -0.00189 1.87364 A48 1.91599 -0.00005 0.00000 -0.00026 -0.00023 1.91577 A49 1.91640 -0.00023 0.00000 0.00256 0.00267 1.91908 A50 1.91596 -0.00005 0.00000 -0.00018 -0.00014 1.91582 A51 1.91639 -0.00023 0.00000 0.00263 0.00274 1.91913 A52 1.92299 0.00018 0.00000 -0.00303 -0.00309 1.91990 A53 1.05865 -0.00018 0.00000 0.00263 0.00262 1.06127 A54 1.80805 0.00013 0.00000 0.01454 0.01450 1.82255 A55 1.80850 0.00013 0.00000 0.01412 0.01408 1.82258 D1 -3.01338 0.00010 0.00000 -0.00571 -0.00569 -3.01907 D2 -0.98832 0.00011 0.00000 0.00194 0.00194 -0.98637 D3 1.26456 -0.00010 0.00000 -0.00685 -0.00685 1.25771 D4 1.14507 -0.00002 0.00000 -0.00800 -0.00800 1.13707 D5 -3.11305 -0.00001 0.00000 -0.00035 -0.00037 -3.11342 D6 -0.86018 -0.00023 0.00000 -0.00914 -0.00916 -0.86934 D7 -0.89330 0.00003 0.00000 -0.00633 -0.00633 -0.89963 D8 1.13176 0.00004 0.00000 0.00131 0.00130 1.13306 D9 -2.89855 -0.00018 0.00000 -0.00748 -0.00749 -2.90604 D10 1.14050 -0.00022 0.00000 -0.00147 -0.00148 1.13901 D11 -1.75868 -0.00012 0.00000 -0.00034 -0.00034 -1.75903 D12 2.98757 0.00015 0.00000 0.00848 0.00848 2.99605 D13 0.08839 0.00025 0.00000 0.00962 0.00961 0.09801 D14 -0.59958 -0.00025 0.00000 0.00102 0.00103 -0.59855 D15 2.78442 -0.00015 0.00000 0.00216 0.00217 2.78659 D16 -1.21953 -0.00022 0.00000 -0.00338 -0.00339 -1.22292 D17 0.96196 -0.00025 0.00000 -0.00350 -0.00352 0.95844 D18 2.95975 -0.00023 0.00000 -0.00487 -0.00488 2.95487 D19 0.56826 0.00028 0.00000 -0.00129 -0.00130 0.56696 D20 2.74975 0.00025 0.00000 -0.00142 -0.00143 2.74832 D21 -1.53565 0.00027 0.00000 -0.00279 -0.00279 -1.53844 D22 -3.00359 -0.00011 0.00000 -0.00824 -0.00824 -3.01183 D23 -0.82210 -0.00014 0.00000 -0.00836 -0.00837 -0.83047 D24 1.17569 -0.00013 0.00000 -0.00973 -0.00973 1.16596 D25 1.92370 -0.00006 0.00000 -0.01622 -0.01616 1.90754 D26 -0.07565 -0.00014 0.00000 -0.02371 -0.02372 -0.09937 D27 -2.69159 0.00041 0.00000 -0.00775 -0.00772 -2.69931 D28 0.00017 0.00000 0.00000 -0.00012 -0.00011 0.00006 D29 -1.98375 -0.00049 0.00000 -0.02182 -0.02183 -2.00558 D30 1.77205 0.00001 0.00000 -0.00415 -0.00416 1.76789 D31 1.98408 0.00049 0.00000 0.02129 0.02130 2.00538 D32 0.00016 0.00000 0.00000 -0.00042 -0.00041 -0.00025 D33 -2.52722 0.00050 0.00000 0.01726 0.01726 -2.50997 D34 -1.77272 -0.00001 0.00000 0.00583 0.00584 -1.76688 D35 2.52654 -0.00050 0.00000 -0.01588 -0.01588 2.51066 D36 -0.00084 0.00000 0.00000 0.00180 0.00179 0.00095 D37 0.00016 0.00000 0.00000 -0.00043 -0.00043 -0.00028 D38 2.90053 -0.00009 0.00000 -0.00147 -0.00147 2.89906 D39 -2.90047 0.00009 0.00000 0.00108 0.00108 -2.89939 D40 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00005 D41 -2.98729 -0.00015 0.00000 -0.00906 -0.00906 -2.99635 D42 -1.13991 0.00021 0.00000 0.00107 0.00108 -1.13884 D43 0.59894 0.00025 0.00000 0.00010 0.00010 0.59904 D44 -0.08785 -0.00025 0.00000 -0.01069 -0.01069 -0.09854 D45 1.75953 0.00012 0.00000 -0.00056 -0.00055 1.75898 D46 -2.78480 0.00015 0.00000 -0.00152 -0.00153 -2.78633 D47 0.98787 -0.00011 0.00000 -0.00160 -0.00161 0.98626 D48 3.01292 -0.00010 0.00000 0.00608 0.00607 3.01898 D49 -1.26499 0.00010 0.00000 0.00720 0.00721 -1.25779 D50 3.11261 0.00001 0.00000 0.00077 0.00079 3.11340 D51 -1.14552 0.00002 0.00000 0.00846 0.00846 -1.13706 D52 0.85975 0.00022 0.00000 0.00958 0.00960 0.86935 D53 -1.13222 -0.00004 0.00000 -0.00090 -0.00089 -1.13311 D54 0.89283 -0.00003 0.00000 0.00679 0.00678 0.89961 D55 2.89810 0.00017 0.00000 0.00791 0.00793 2.90603 D56 -2.74828 -0.00026 0.00000 -0.00046 -0.00045 -2.74873 D57 1.53715 -0.00027 0.00000 0.00086 0.00087 1.53802 D58 -0.56687 -0.00029 0.00000 -0.00052 -0.00051 -0.56738 D59 0.82271 0.00014 0.00000 0.00811 0.00811 0.83082 D60 -1.17505 0.00012 0.00000 0.00943 0.00943 -1.16562 D61 3.00412 0.00011 0.00000 0.00805 0.00805 3.01217 D62 -0.96153 0.00025 0.00000 0.00304 0.00306 -0.95847 D63 -2.95929 0.00023 0.00000 0.00437 0.00438 -2.95491 D64 1.21988 0.00022 0.00000 0.00299 0.00300 1.22288 D65 0.12089 0.00025 0.00000 0.03836 0.03838 0.15926 D66 2.20381 0.00038 0.00000 0.03702 0.03697 2.24078 D67 -1.96279 0.00043 0.00000 0.03473 0.03469 -1.92810 D68 0.07539 0.00013 0.00000 0.02437 0.02438 0.09977 D69 -1.92363 0.00006 0.00000 0.01618 0.01612 -1.90751 D70 2.69223 -0.00041 0.00000 0.00645 0.00641 2.69864 D71 -0.12079 -0.00025 0.00000 -0.03861 -0.03863 -0.15942 D72 -2.20373 -0.00038 0.00000 -0.03722 -0.03717 -2.24090 D73 1.96289 -0.00043 0.00000 -0.03503 -0.03499 1.92791 D74 1.77536 0.00015 0.00000 0.00400 0.00396 1.77932 D75 -2.48793 0.00013 0.00000 0.00353 0.00351 -2.48442 D76 -0.41746 0.00011 0.00000 0.00511 0.00509 -0.41237 D77 -0.00082 0.00000 0.00000 0.00101 0.00101 0.00019 D78 -2.16454 0.00000 0.00000 0.00530 0.00533 -2.15921 D79 2.08642 0.00000 0.00000 0.00349 0.00350 2.08993 D80 2.16268 0.00000 0.00000 -0.00309 -0.00311 2.15957 D81 -0.00104 0.00000 0.00000 0.00120 0.00120 0.00017 D82 -2.03326 0.00000 0.00000 -0.00061 -0.00062 -2.03388 D83 -2.08829 0.00000 0.00000 -0.00121 -0.00123 -2.08952 D84 2.03118 0.00000 0.00000 0.00308 0.00309 2.03427 D85 -0.00105 0.00000 0.00000 0.00127 0.00127 0.00022 D86 0.45260 -0.00013 0.00000 -0.00632 -0.00629 0.44630 D87 -1.26066 -0.00019 0.00000 -0.01536 -0.01537 -1.27603 D88 -1.77382 -0.00016 0.00000 -0.00575 -0.00571 -1.77953 D89 0.41914 -0.00011 0.00000 -0.00701 -0.00699 0.41216 D90 2.48961 -0.00013 0.00000 -0.00545 -0.00543 2.48417 D91 -0.45336 0.00014 0.00000 0.00718 0.00715 -0.44621 D92 1.25913 0.00019 0.00000 0.01693 0.01694 1.27608 D93 1.57562 0.00002 0.00000 0.00395 0.00395 1.57957 D94 0.48301 0.00017 0.00000 -0.00300 -0.00314 0.47988 D95 -0.48285 -0.00017 0.00000 0.00286 0.00300 -0.47985 D96 -1.57546 -0.00002 0.00000 -0.00408 -0.00408 -1.57954 D97 -2.59518 -0.00007 0.00000 0.00333 0.00340 -2.59178 D98 2.59540 0.00007 0.00000 -0.00362 -0.00368 2.59171 Item Value Threshold Converged? Maximum Force 0.001020 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043634 0.001800 NO RMS Displacement 0.008570 0.001200 NO Predicted change in Energy=-1.123750D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260198 0.119011 0.016120 2 6 0 0.656116 -0.550956 -1.102624 3 6 0 -2.203825 -1.948121 -0.759915 4 6 0 -2.202914 -0.540070 -0.757609 5 6 0 -1.261660 -2.610849 0.011465 6 1 0 -1.160485 -3.690941 -0.084679 7 1 0 -1.157437 1.199241 -0.076691 8 1 0 -2.768119 0.001691 -1.513565 9 1 0 -2.769764 -2.486679 -1.517600 10 8 0 1.737132 -0.099169 -0.349270 11 8 0 1.735767 -2.395256 -0.352950 12 6 0 0.655082 -1.939785 -1.104749 13 6 0 -0.811099 -2.027593 1.335135 14 1 0 0.172042 -2.434026 1.596612 15 1 0 -1.498312 -2.391130 2.111791 16 6 0 -0.810129 -0.469170 1.337729 17 1 0 0.173570 -0.064821 1.600391 18 1 0 -1.496724 -0.107377 2.115754 19 6 0 2.342706 -1.248532 0.236178 20 1 0 3.420276 -1.248804 0.024858 21 1 0 2.172596 -1.250140 1.321654 22 1 0 0.375725 -2.589040 -1.917749 23 1 0 0.377025 0.101434 -1.913170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.317910 0.000000 3 C 2.401186 3.201372 0.000000 4 C 1.386274 2.879792 1.408053 0.000000 5 C 2.729864 3.026916 1.386330 2.401158 0.000000 6 H 3.812589 3.767726 2.140544 3.386367 1.089073 7 H 1.089069 2.721158 3.386386 2.140532 3.812535 8 H 2.151168 3.492804 2.165221 1.088316 3.379423 9 H 3.379454 3.956752 1.088310 2.165224 2.151241 10 O 3.027392 1.392928 4.372459 3.985611 3.928285 11 O 3.928557 2.264752 3.985717 4.372490 3.027185 12 C 3.027092 1.388831 2.879640 3.201225 2.317361 13 C 2.559179 3.205597 2.516990 2.920522 1.515023 14 H 3.326750 3.326583 3.381430 3.843155 2.144635 15 H 3.278619 4.284888 2.990101 3.486595 2.125006 16 C 1.514981 2.848137 2.920581 2.517005 2.559227 17 H 2.144622 2.788453 3.843160 3.381376 3.326685 18 H 2.125008 3.897363 3.486804 2.990342 3.278819 19 C 3.859989 2.263534 4.706652 4.706611 3.859774 20 H 4.876252 3.065744 5.721488 5.721435 4.876051 21 H 3.919575 2.943755 4.896240 4.896184 3.919469 22 H 3.708050 2.212880 2.899213 3.491931 2.530489 23 H 2.530408 1.077260 3.491627 2.898780 3.707558 6 7 8 9 10 6 H 0.000000 7 H 4.890190 0.000000 8 H 4.273375 2.468407 0.000000 9 H 2.468459 4.273386 2.488374 0.000000 10 O 4.622447 3.184132 4.654358 5.232334 0.000000 11 O 3.184187 4.622484 5.232339 4.654523 2.296090 12 C 2.720914 3.767706 3.956610 3.492722 2.264829 13 C 2.214649 3.539161 4.007868 3.490735 3.612412 14 H 2.486403 4.215221 4.924476 4.284310 3.418701 15 H 2.574513 4.218580 4.525616 3.846843 4.666690 16 C 3.539181 2.214679 3.490746 4.007919 3.077564 17 H 4.215201 2.486370 4.284237 4.924479 2.499417 18 H 4.218636 2.574720 3.847116 4.525812 4.066231 19 C 4.282599 4.282578 5.544834 5.544916 1.424957 20 H 5.192244 5.192176 6.498209 6.498316 2.072343 21 H 4.364024 4.363938 5.832342 5.832437 2.075174 22 H 2.633300 4.482316 4.093777 3.172492 3.242378 23 H 4.482123 2.632946 3.171997 4.093542 2.082286 11 12 13 14 15 11 O 0.000000 12 C 1.393032 0.000000 13 C 3.077554 2.847882 0.000000 14 H 2.499506 2.788360 1.095502 0.000000 15 H 4.066231 3.897043 1.098915 1.748523 0.000000 16 C 3.612449 3.205503 1.558425 2.211864 2.183277 17 H 3.418615 3.326429 2.211879 2.369209 2.910057 18 H 4.666678 4.284813 2.183271 2.909911 2.283756 19 C 1.424929 2.263624 3.429450 2.822757 4.424576 20 H 2.072356 3.065904 4.497541 3.798181 5.463762 21 H 2.075188 2.943788 3.083351 2.340812 3.924505 22 H 2.082273 1.077284 3.507852 3.523669 4.448413 23 H 3.242519 2.213014 4.061512 4.334644 5.092158 16 17 18 19 20 16 C 0.000000 17 H 1.095516 0.000000 18 H 1.098922 1.748511 0.000000 19 C 3.429458 2.822658 4.424506 0.000000 20 H 4.497531 3.798054 5.463660 1.098095 0.000000 21 H 3.083313 2.340680 3.924336 1.098725 1.799551 22 H 4.061802 4.334727 5.092530 3.210199 3.852174 23 H 3.507601 3.523371 4.448231 3.210297 3.852333 21 22 23 21 H 0.000000 22 H 3.938924 0.000000 23 H 3.938897 2.690479 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 -1.194184 1.364948 0.079418 2 6 0 0.758244 0.694258 -0.974578 3 6 0 -2.110596 -0.704143 -0.723543 4 6 0 -2.110584 0.703910 -0.723698 5 6 0 -1.193895 -1.364916 0.079545 6 1 0 -1.088984 -2.445110 -0.011314 7 1 0 -1.089060 2.445080 -0.011877 8 1 0 -2.650965 1.243985 -1.498771 9 1 0 -2.651021 -1.244389 -1.498459 10 8 0 1.813660 1.148055 -0.186915 11 8 0 1.813760 -1.148035 -0.186579 12 6 0 0.758091 -0.694573 -0.974281 13 6 0 -0.787408 -0.779058 1.416269 14 1 0 0.186850 -1.184402 1.710622 15 1 0 -1.499553 -1.141678 2.170570 16 6 0 -0.787434 0.779367 1.416138 17 1 0 0.186868 1.184807 1.710261 18 1 0 -1.499431 1.142078 2.170545 19 6 0 2.400344 0.000107 0.420143 20 1 0 3.484276 0.000158 0.244340 21 1 0 2.194665 0.000286 1.499445 22 1 0 0.505976 -1.345428 -1.794870 23 1 0 0.505551 1.345051 -1.795008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093652 1.0139475 0.9497345 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6376534751 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\EXO\exodioxole 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000471 0.002114 -0.000112 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665569 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000336132 -0.000038474 -0.000032892 2 6 0.000254668 -0.000243758 0.000063814 3 6 0.000057639 -0.000066813 0.000008108 4 6 0.000023759 0.000061232 0.000005559 5 6 -0.000369598 0.000053326 -0.000019081 6 1 0.000041098 0.000007138 0.000006384 7 1 0.000027718 -0.000004969 0.000016511 8 1 -0.000016658 0.000006552 0.000025491 9 1 -0.000014792 -0.000007894 0.000023595 10 8 0.000171234 -0.000157911 0.000207321 11 8 0.000155629 0.000156576 0.000212194 12 6 0.000310415 0.000244069 0.000041691 13 6 -0.000000079 0.000012951 0.000009344 14 1 0.000012777 0.000088288 0.000079502 15 1 -0.000023967 0.000003436 -0.000047691 16 6 0.000001184 -0.000015667 0.000021992 17 1 0.000006525 -0.000090293 0.000074366 18 1 -0.000023380 -0.000003091 -0.000049110 19 6 0.000090483 -0.000001147 -0.000599291 20 1 -0.000070374 -0.000002441 -0.000028710 21 1 -0.000195175 0.000000365 -0.000111399 22 1 -0.000059512 -0.000007304 0.000052954 23 1 -0.000043463 0.000005831 0.000039346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599291 RMS 0.000132836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323255 RMS 0.000061846 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00209 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02290 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03319 0.03726 Eigenvalues --- 0.04103 0.04285 0.04726 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05486 0.06209 0.06462 Eigenvalues --- 0.08226 0.08325 0.08866 0.09324 0.11184 Eigenvalues --- 0.11769 0.12149 0.12713 0.15477 0.16218 Eigenvalues --- 0.16905 0.18874 0.22983 0.23904 0.25514 Eigenvalues --- 0.26025 0.27570 0.28224 0.29807 0.30384 Eigenvalues --- 0.30981 0.32065 0.33283 0.33971 0.35160 Eigenvalues --- 0.35187 0.36041 0.36145 0.38800 0.38928 Eigenvalues --- 0.40698 0.40965 0.43197 Eigenvectors required to have negative eigenvalues: R1 R13 D35 D33 D27 1 -0.56429 -0.56238 -0.17311 0.17291 0.14711 D70 R6 D34 D30 D14 1 -0.14687 0.13292 -0.11398 0.11377 -0.10531 RFO step: Lambda0=2.379211036D-06 Lambda=-8.01025544D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186992 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38021 0.00024 0.00000 -0.00481 -0.00481 4.37540 R2 2.61968 -0.00005 0.00000 0.00059 0.00059 2.62027 R3 2.05804 0.00000 0.00000 0.00002 0.00002 2.05806 R4 2.86290 -0.00003 0.00000 0.00039 0.00039 2.86329 R5 2.63225 -0.00001 0.00000 0.00012 0.00012 2.63237 R6 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R7 2.03573 -0.00001 0.00000 0.00009 0.00009 2.03582 R8 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R9 2.61978 -0.00007 0.00000 0.00026 0.00026 2.62004 R10 2.05661 0.00000 0.00000 -0.00001 -0.00001 2.05660 R11 2.05662 -0.00001 0.00000 -0.00004 -0.00004 2.05658 R12 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R13 4.37918 0.00023 0.00000 0.00006 0.00006 4.37924 R14 2.86298 -0.00004 0.00000 0.00015 0.00015 2.86313 R15 2.69278 -0.00032 0.00000 -0.00120 -0.00121 2.69157 R16 2.63245 -0.00001 0.00000 -0.00046 -0.00046 2.63199 R17 2.69273 -0.00032 0.00000 -0.00103 -0.00103 2.69169 R18 2.03577 -0.00002 0.00000 -0.00004 -0.00004 2.03573 R19 2.07020 0.00002 0.00000 0.00006 0.00006 2.07026 R20 2.07665 -0.00002 0.00000 -0.00005 -0.00005 2.07660 R21 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R22 4.42349 0.00003 0.00000 0.01139 0.01140 4.43489 R23 2.07022 0.00002 0.00000 0.00000 -0.00001 2.07022 R24 2.07666 -0.00002 0.00000 -0.00010 -0.00010 2.07656 R25 4.42324 0.00003 0.00000 0.01152 0.01152 4.43477 R26 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R27 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 A1 1.72684 0.00007 0.00000 0.00095 0.00095 1.72779 A2 1.73914 -0.00001 0.00000 0.00059 0.00059 1.73974 A3 1.63406 -0.00007 0.00000 0.00134 0.00134 1.63540 A4 2.08080 -0.00001 0.00000 -0.00015 -0.00015 2.08064 A5 2.09941 0.00002 0.00000 -0.00058 -0.00058 2.09883 A6 2.01684 -0.00001 0.00000 -0.00054 -0.00054 2.01630 A7 1.86171 0.00011 0.00000 0.00321 0.00321 1.86492 A8 1.86415 -0.00001 0.00000 0.00053 0.00053 1.86468 A9 1.54472 -0.00007 0.00000 0.00055 0.00055 1.54527 A10 1.90260 -0.00002 0.00000 -0.00056 -0.00056 1.90204 A11 1.99498 -0.00001 0.00000 -0.00044 -0.00045 1.99453 A12 2.21963 0.00003 0.00000 -0.00146 -0.00146 2.21816 A13 2.06769 -0.00002 0.00000 -0.00003 -0.00003 2.06765 A14 2.09017 0.00002 0.00000 0.00027 0.00027 2.09043 A15 2.09928 0.00000 0.00000 0.00000 0.00000 2.09929 A16 2.06779 -0.00003 0.00000 -0.00041 -0.00041 2.06738 A17 2.09924 0.00001 0.00000 0.00017 0.00017 2.09940 A18 2.09015 0.00002 0.00000 0.00032 0.00032 2.09048 A19 2.08073 -0.00001 0.00000 0.00006 0.00006 2.08079 A20 1.72711 0.00007 0.00000 -0.00006 -0.00006 1.72704 A21 2.09927 0.00002 0.00000 -0.00007 -0.00007 2.09920 A22 1.73942 -0.00002 0.00000 0.00035 0.00035 1.73978 A23 2.01674 -0.00001 0.00000 -0.00027 -0.00027 2.01647 A24 1.63421 -0.00006 0.00000 0.00036 0.00036 1.63457 A25 1.86545 -0.00006 0.00000 0.00004 0.00004 1.86549 A26 1.86548 -0.00006 0.00000 -0.00007 -0.00007 1.86542 A27 1.86446 -0.00002 0.00000 -0.00063 -0.00063 1.86383 A28 1.90240 -0.00001 0.00000 0.00003 0.00003 1.90243 A29 2.21934 0.00003 0.00000 -0.00056 -0.00056 2.21877 A30 1.86192 0.00011 0.00000 0.00284 0.00284 1.86476 A31 1.54529 -0.00008 0.00000 -0.00121 -0.00121 1.54408 A32 1.99479 -0.00001 0.00000 0.00013 0.00013 1.99492 A33 1.90985 0.00000 0.00000 0.00063 0.00063 1.91048 A34 1.87984 -0.00001 0.00000 -0.00012 -0.00012 1.87972 A35 1.96776 0.00000 0.00000 -0.00019 -0.00019 1.96757 A36 1.84398 0.00003 0.00000 0.00030 0.00030 1.84428 A37 1.94985 -0.00001 0.00000 -0.00080 -0.00080 1.94905 A38 1.90713 -0.00001 0.00000 0.00024 0.00024 1.90737 A39 2.15473 0.00002 0.00000 0.00114 0.00114 2.15587 A40 1.96774 0.00000 0.00000 -0.00014 -0.00014 1.96761 A41 1.90987 0.00000 0.00000 0.00059 0.00059 1.91047 A42 1.87989 -0.00001 0.00000 -0.00029 -0.00029 1.87960 A43 1.94986 -0.00001 0.00000 -0.00083 -0.00083 1.94903 A44 1.90711 -0.00001 0.00000 0.00028 0.00028 1.90740 A45 1.84393 0.00003 0.00000 0.00043 0.00043 1.84436 A46 2.15484 0.00002 0.00000 0.00090 0.00089 2.15573 A47 1.87364 0.00017 0.00000 0.00067 0.00067 1.87431 A48 1.91577 -0.00001 0.00000 0.00045 0.00045 1.91621 A49 1.91908 -0.00013 0.00000 -0.00102 -0.00102 1.91806 A50 1.91582 -0.00001 0.00000 0.00030 0.00030 1.91612 A51 1.91913 -0.00013 0.00000 -0.00120 -0.00120 1.91794 A52 1.91990 0.00011 0.00000 0.00078 0.00078 1.92068 A53 1.06127 -0.00005 0.00000 -0.00397 -0.00396 1.05731 A54 1.82255 0.00011 0.00000 0.00110 0.00110 1.82365 A55 1.82258 0.00011 0.00000 0.00123 0.00122 1.82380 D1 -3.01907 -0.00002 0.00000 -0.00128 -0.00128 -3.02035 D2 -0.98637 0.00000 0.00000 -0.00010 -0.00010 -0.98647 D3 1.25771 0.00000 0.00000 -0.00135 -0.00135 1.25636 D4 1.13707 -0.00003 0.00000 -0.00157 -0.00158 1.13549 D5 -3.11342 -0.00001 0.00000 -0.00040 -0.00040 -3.11382 D6 -0.86934 -0.00001 0.00000 -0.00164 -0.00164 -0.87098 D7 -0.89963 0.00000 0.00000 -0.00141 -0.00141 -0.90104 D8 1.13306 0.00002 0.00000 -0.00023 -0.00023 1.13283 D9 -2.90604 0.00002 0.00000 -0.00148 -0.00148 -2.90752 D10 1.13901 -0.00002 0.00000 -0.00011 -0.00011 1.13890 D11 -1.75903 -0.00003 0.00000 -0.00053 -0.00053 -1.75955 D12 2.99605 0.00000 0.00000 0.00115 0.00114 2.99719 D13 0.09801 -0.00001 0.00000 0.00073 0.00073 0.09874 D14 -0.59855 0.00001 0.00000 -0.00214 -0.00214 -0.60069 D15 2.78659 0.00000 0.00000 -0.00255 -0.00255 2.78404 D16 -1.22292 -0.00005 0.00000 0.00044 0.00044 -1.22248 D17 0.95844 -0.00006 0.00000 -0.00029 -0.00029 0.95815 D18 2.95487 -0.00003 0.00000 0.00037 0.00037 2.95523 D19 0.56696 0.00000 0.00000 0.00227 0.00227 0.56923 D20 2.74832 -0.00001 0.00000 0.00154 0.00153 2.74986 D21 -1.53844 0.00002 0.00000 0.00219 0.00219 -1.53625 D22 -3.01183 0.00001 0.00000 -0.00081 -0.00081 -3.01263 D23 -0.83047 -0.00001 0.00000 -0.00154 -0.00154 -0.83201 D24 1.16596 0.00002 0.00000 -0.00088 -0.00088 1.16508 D25 1.90754 0.00008 0.00000 0.00181 0.00181 1.90934 D26 -0.09937 0.00005 0.00000 -0.00021 -0.00021 -0.09957 D27 -2.69931 0.00005 0.00000 0.00384 0.00384 -2.69547 D28 0.00006 0.00000 0.00000 0.00000 0.00000 0.00005 D29 -2.00558 -0.00011 0.00000 -0.00300 -0.00300 -2.00858 D30 1.76789 -0.00010 0.00000 -0.00240 -0.00240 1.76549 D31 2.00538 0.00011 0.00000 0.00374 0.00374 2.00913 D32 -0.00025 0.00000 0.00000 0.00074 0.00074 0.00049 D33 -2.50997 0.00001 0.00000 0.00134 0.00134 -2.50862 D34 -1.76688 0.00010 0.00000 -0.00051 -0.00051 -1.76739 D35 2.51066 -0.00001 0.00000 -0.00351 -0.00351 2.50716 D36 0.00095 -0.00001 0.00000 -0.00291 -0.00291 -0.00195 D37 -0.00028 0.00000 0.00000 0.00075 0.00075 0.00048 D38 2.89906 0.00001 0.00000 0.00114 0.00114 2.90021 D39 -2.89939 -0.00001 0.00000 -0.00034 -0.00034 -2.89974 D40 -0.00005 0.00000 0.00000 0.00005 0.00005 -0.00001 D41 -2.99635 0.00000 0.00000 -0.00022 -0.00022 -2.99657 D42 -1.13884 0.00002 0.00000 0.00018 0.00018 -1.13866 D43 0.59904 -0.00001 0.00000 0.00055 0.00055 0.59959 D44 -0.09854 0.00001 0.00000 0.00092 0.00092 -0.09762 D45 1.75898 0.00003 0.00000 0.00132 0.00132 1.76030 D46 -2.78633 0.00000 0.00000 0.00169 0.00169 -2.78464 D47 0.98626 0.00000 0.00000 0.00001 0.00001 0.98627 D48 3.01898 0.00002 0.00000 0.00112 0.00112 3.02011 D49 -1.25779 0.00000 0.00000 0.00119 0.00119 -1.25660 D50 3.11340 0.00000 0.00000 0.00016 0.00016 3.11356 D51 -1.13706 0.00003 0.00000 0.00127 0.00127 -1.13580 D52 0.86935 0.00001 0.00000 0.00133 0.00133 0.87068 D53 -1.13311 -0.00003 0.00000 0.00001 0.00001 -1.13310 D54 0.89961 0.00000 0.00000 0.00112 0.00113 0.90074 D55 2.90603 -0.00002 0.00000 0.00119 0.00119 2.90721 D56 -2.74873 0.00001 0.00000 0.00040 0.00040 -2.74832 D57 1.53802 -0.00002 0.00000 -0.00021 -0.00021 1.53781 D58 -0.56738 0.00000 0.00000 -0.00030 -0.00031 -0.56768 D59 0.83082 0.00000 0.00000 0.00106 0.00106 0.83188 D60 -1.16562 -0.00003 0.00000 0.00045 0.00045 -1.16517 D61 3.01217 -0.00001 0.00000 0.00036 0.00035 3.01252 D62 -0.95847 0.00006 0.00000 0.00053 0.00054 -0.95793 D63 -2.95491 0.00003 0.00000 -0.00008 -0.00007 -2.95498 D64 1.22288 0.00005 0.00000 -0.00017 -0.00017 1.22271 D65 0.15926 -0.00006 0.00000 -0.00031 -0.00031 0.15895 D66 2.24078 0.00002 0.00000 0.00070 0.00070 2.24147 D67 -1.92810 0.00007 0.00000 0.00131 0.00131 -1.92679 D68 0.09977 -0.00005 0.00000 -0.00098 -0.00098 0.09879 D69 -1.90751 -0.00008 0.00000 -0.00174 -0.00174 -1.90925 D70 2.69864 -0.00004 0.00000 -0.00177 -0.00177 2.69687 D71 -0.15942 0.00006 0.00000 0.00076 0.00076 -0.15865 D72 -2.24090 -0.00002 0.00000 -0.00034 -0.00034 -2.24123 D73 1.92791 -0.00007 0.00000 -0.00074 -0.00074 1.92717 D74 1.77932 -0.00005 0.00000 -0.00463 -0.00463 1.77469 D75 -2.48442 -0.00004 0.00000 -0.00431 -0.00431 -2.48874 D76 -0.41237 -0.00004 0.00000 -0.00427 -0.00427 -0.41664 D77 0.00019 0.00000 0.00000 -0.00102 -0.00102 -0.00083 D78 -2.15921 0.00001 0.00000 -0.00106 -0.00106 -2.16027 D79 2.08993 -0.00001 0.00000 -0.00127 -0.00127 2.08866 D80 2.15957 -0.00001 0.00000 -0.00095 -0.00095 2.15862 D81 0.00017 0.00000 0.00000 -0.00099 -0.00099 -0.00082 D82 -2.03388 -0.00002 0.00000 -0.00121 -0.00121 -2.03508 D83 -2.08952 0.00001 0.00000 -0.00090 -0.00090 -2.09042 D84 2.03427 0.00002 0.00000 -0.00094 -0.00095 2.03332 D85 0.00022 0.00000 0.00000 -0.00116 -0.00116 -0.00094 D86 0.44630 0.00004 0.00000 0.00476 0.00476 0.45106 D87 -1.27603 -0.00002 0.00000 0.00461 0.00461 -1.27142 D88 -1.77953 0.00005 0.00000 0.00612 0.00612 -1.77341 D89 0.41216 0.00004 0.00000 0.00578 0.00578 0.41794 D90 2.48417 0.00004 0.00000 0.00594 0.00594 2.49011 D91 -0.44621 -0.00004 0.00000 -0.00544 -0.00543 -0.45164 D92 1.27608 0.00002 0.00000 -0.00550 -0.00550 1.27058 D93 1.57957 0.00002 0.00000 -0.00220 -0.00219 1.57737 D94 0.47988 0.00004 0.00000 0.00158 0.00158 0.48145 D95 -0.47985 -0.00003 0.00000 -0.00168 -0.00168 -0.48152 D96 -1.57954 -0.00001 0.00000 0.00210 0.00209 -1.57744 D97 -2.59178 -0.00001 0.00000 -0.00179 -0.00179 -2.59357 D98 2.59171 0.00001 0.00000 0.00199 0.00198 2.59370 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009616 0.001800 NO RMS Displacement 0.001869 0.001200 NO Predicted change in Energy=-2.815441D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259365 0.118490 0.015639 2 6 0 0.655861 -0.550527 -1.100262 3 6 0 -2.203689 -1.947957 -0.760598 4 6 0 -2.202548 -0.540169 -0.758439 5 6 0 -1.262165 -2.610786 0.011724 6 1 0 -1.161158 -3.690931 -0.084008 7 1 0 -1.156940 1.198836 -0.076327 8 1 0 -2.767788 0.001899 -1.514120 9 1 0 -2.769830 -2.486752 -1.517959 10 8 0 1.739054 -0.099119 -0.349695 11 8 0 1.737904 -2.394813 -0.353642 12 6 0 0.655570 -1.939717 -1.102844 13 6 0 -0.813186 -2.027673 1.336085 14 1 0 0.169951 -2.433292 1.598974 15 1 0 -1.501381 -2.391387 2.111749 16 6 0 -0.812205 -0.469481 1.338563 17 1 0 0.171213 -0.065969 1.603544 18 1 0 -1.500651 -0.107343 2.114717 19 6 0 2.346003 -1.248237 0.233250 20 1 0 3.423055 -1.248459 0.019770 21 1 0 2.177248 -1.250090 1.318862 22 1 0 0.375202 -2.588355 -1.915956 23 1 0 0.377212 0.100753 -1.911914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.315364 0.000000 3 C 2.400936 3.200813 0.000000 4 C 1.386587 2.878794 1.407790 0.000000 5 C 2.729281 3.026550 1.386467 2.401027 0.000000 6 H 3.811990 3.767820 2.140702 3.386245 1.089073 7 H 1.089080 2.719368 3.386180 2.140727 3.812092 8 H 2.151534 3.492539 2.165165 1.088296 3.379530 9 H 3.379455 3.957120 1.088307 2.165148 2.151365 10 O 3.028422 1.392992 4.374044 3.987208 3.930192 11 O 3.928954 2.264872 3.987662 4.373869 3.029942 12 C 3.025590 1.389192 2.879681 3.200967 2.317392 13 C 2.559037 3.205596 2.517127 2.920621 1.515102 14 H 3.325881 3.326678 3.381907 3.843184 2.145186 15 H 3.278983 4.284795 2.990024 3.486635 2.124962 16 C 1.515186 2.847745 2.920375 2.517035 2.558936 17 H 2.145232 2.789310 3.843332 3.382096 3.326343 18 H 2.124935 3.896543 3.485621 2.989151 3.278213 19 C 3.861862 2.263102 4.709250 4.708941 3.863223 20 H 4.877871 3.065769 5.723506 5.723172 4.879271 21 H 3.921952 2.942136 4.899365 4.899161 3.922966 22 H 3.705385 2.212887 2.897523 3.489944 2.529313 23 H 2.528667 1.077307 3.490528 2.897663 3.706803 6 7 8 9 10 6 H 0.000000 7 H 4.889775 0.000000 8 H 4.273579 2.468753 0.000000 9 H 2.468621 4.273556 2.488654 0.000000 10 O 4.624168 3.185309 4.655934 5.234087 0.000000 11 O 3.187033 4.622914 5.233756 4.656582 2.295698 12 C 2.721264 3.766888 3.957070 3.493556 2.264723 13 C 2.214538 3.538847 4.007905 3.490670 3.615952 14 H 2.487154 4.214217 4.924614 4.284909 3.421660 15 H 2.574086 4.218532 4.525321 3.846146 4.670505 16 C 3.538816 2.214506 3.490602 4.007667 3.081607 17 H 4.214664 2.487104 4.285110 4.924805 2.504869 18 H 4.218027 2.573891 3.845261 4.524239 4.070513 19 C 4.285742 4.284229 5.546801 5.547288 1.424319 20 H 5.195329 5.193731 6.499443 6.499985 2.072039 21 H 4.367002 4.365844 5.834950 5.835278 2.073844 22 H 2.632889 4.480459 4.092588 3.171742 3.241846 23 H 4.481595 2.632259 3.171599 4.093196 2.082088 11 12 13 14 15 11 O 0.000000 12 C 1.392789 0.000000 13 C 3.081887 2.848395 0.000000 14 H 2.504529 2.789133 1.095535 0.000000 15 H 4.070765 3.897442 1.098888 1.748727 0.000000 16 C 3.615731 3.205686 1.558194 2.211108 2.183232 17 H 3.421785 3.327171 2.211076 2.367327 2.909193 18 H 4.670497 4.284808 2.183241 2.909800 2.284045 19 C 1.424381 2.262930 3.435730 2.829268 4.431468 20 H 2.072027 3.065464 4.503954 3.805312 5.471081 21 H 2.073809 2.942065 3.089924 2.346843 3.932371 22 H 2.082124 1.077260 3.507478 3.524330 4.447782 23 H 3.241534 2.212599 4.061618 4.334821 5.092125 16 17 18 19 20 16 C 0.000000 17 H 1.095512 0.000000 18 H 1.098871 1.748753 0.000000 19 C 3.435470 2.829342 4.431512 0.000000 20 H 4.503715 3.805405 5.471182 1.098005 0.000000 21 H 3.089752 2.346777 3.932708 1.098652 1.799911 22 H 4.060967 4.334850 5.091224 3.209214 3.851203 23 H 3.507916 3.525433 4.447857 3.208994 3.850836 21 22 23 21 H 0.000000 22 H 3.937305 0.000000 23 H 3.937362 2.689112 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 -1.193419 1.364602 0.079342 2 6 0 0.758357 0.695294 -0.971137 3 6 0 -2.110487 -0.702900 -0.726210 4 6 0 -2.109905 0.704890 -0.725304 5 6 0 -1.195146 -1.364678 0.077837 6 1 0 -1.090615 -2.444871 -0.013467 7 1 0 -1.088341 2.444903 -0.010130 8 1 0 -2.649690 1.246061 -1.499999 9 1 0 -2.650745 -1.242592 -1.501624 10 8 0 1.815634 1.147787 -0.185107 11 8 0 1.815407 -1.147909 -0.186986 12 6 0 0.758632 -0.693897 -0.972454 13 6 0 -0.791001 -0.780198 1.415965 14 1 0 0.182914 -1.185210 1.712024 15 1 0 -1.504678 -1.143468 2.168464 16 6 0 -0.790640 0.777996 1.417046 17 1 0 0.183206 1.182115 1.714464 18 1 0 -1.504834 1.140577 2.169362 19 6 0 2.403102 -0.000576 0.418903 20 1 0 3.486704 -0.000587 0.241636 21 1 0 2.198062 -0.001510 1.498252 22 1 0 0.505893 -1.343376 -1.793910 23 1 0 0.506840 1.345736 -1.792268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100612 1.0129573 0.9488548 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5603024860 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\EXO\exodioxole 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000437 0.000348 0.000104 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668637 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135004 -0.000016860 0.000029712 2 6 0.000096737 -0.000135188 -0.000049791 3 6 0.000010418 -0.000049658 -0.000003054 4 6 0.000056834 0.000056429 0.000012631 5 6 -0.000074043 0.000003902 0.000016687 6 1 0.000020653 0.000004387 -0.000010192 7 1 0.000036315 -0.000007329 -0.000018410 8 1 -0.000004265 0.000005249 0.000007221 9 1 -0.000005764 -0.000003620 0.000009161 10 8 -0.000019077 0.000071231 -0.000014977 11 8 -0.000005005 -0.000068729 -0.000022682 12 6 0.000011420 0.000127790 -0.000020029 13 6 0.000005211 -0.000000332 -0.000025231 14 1 -0.000007400 0.000010974 0.000043586 15 1 -0.000011051 0.000000328 -0.000006931 16 6 0.000007298 0.000004241 -0.000045723 17 1 0.000000955 -0.000010101 0.000050598 18 1 -0.000013379 0.000001003 -0.000005977 19 6 0.000096321 0.000003573 -0.000005050 20 1 -0.000003441 0.000003175 -0.000015066 21 1 -0.000017440 0.000000447 0.000010025 22 1 -0.000013648 -0.000018139 0.000022966 23 1 -0.000032645 0.000017228 0.000040524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135188 RMS 0.000041122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055167 RMS 0.000013271 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04022 0.00067 0.00109 0.00210 0.00374 Eigenvalues --- 0.00466 0.01368 0.01437 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02290 0.02358 0.02509 Eigenvalues --- 0.02906 0.03107 0.03309 0.03321 0.03726 Eigenvalues --- 0.04103 0.04285 0.04725 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05480 0.06163 0.06462 Eigenvalues --- 0.08225 0.08322 0.08874 0.09331 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16194 Eigenvalues --- 0.16905 0.18892 0.23025 0.23904 0.25515 Eigenvalues --- 0.26022 0.27566 0.28224 0.29801 0.30384 Eigenvalues --- 0.30980 0.32063 0.33288 0.33982 0.35161 Eigenvalues --- 0.35187 0.36041 0.36146 0.38800 0.38928 Eigenvalues --- 0.40698 0.40972 0.43192 Eigenvectors required to have negative eigenvalues: R13 R1 D33 D35 D70 1 -0.57336 -0.55953 0.17273 -0.16600 -0.14956 D27 R6 D30 D34 D43 1 0.14324 0.13196 0.12213 -0.11301 0.10712 RFO step: Lambda0=2.245719095D-07 Lambda=-1.48297152D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00175508 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37540 0.00005 0.00000 0.00552 0.00552 4.38093 R2 2.62027 -0.00006 0.00000 -0.00030 -0.00030 2.61997 R3 2.05806 0.00000 0.00000 -0.00004 -0.00004 2.05802 R4 2.86329 -0.00001 0.00000 -0.00036 -0.00037 2.86292 R5 2.63237 0.00001 0.00000 -0.00071 -0.00071 2.63166 R6 2.62519 -0.00005 0.00000 0.00000 0.00000 2.62520 R7 2.03582 -0.00001 0.00000 -0.00020 -0.00020 2.03562 R8 2.66034 0.00003 0.00000 -0.00004 -0.00003 2.66030 R9 2.62004 -0.00003 0.00000 0.00059 0.00059 2.62063 R10 2.05660 0.00000 0.00000 -0.00005 -0.00005 2.05656 R11 2.05658 0.00000 0.00000 0.00004 0.00004 2.05662 R12 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R13 4.37924 0.00004 0.00000 -0.00823 -0.00823 4.37100 R14 2.86313 0.00000 0.00000 0.00026 0.00026 2.86338 R15 2.69157 0.00003 0.00000 0.00056 0.00056 2.69213 R16 2.63199 0.00002 0.00000 0.00080 0.00079 2.63278 R17 2.69169 0.00004 0.00000 0.00010 0.00010 2.69179 R18 2.03573 0.00000 0.00000 0.00015 0.00015 2.03588 R19 2.07026 0.00001 0.00000 -0.00006 -0.00006 2.07020 R20 2.07660 0.00000 0.00000 -0.00003 -0.00003 2.07656 R21 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R22 4.43489 0.00002 0.00000 0.01198 0.01199 4.44688 R23 2.07022 0.00002 0.00000 0.00011 0.00011 2.07033 R24 2.07656 0.00000 0.00000 0.00009 0.00009 2.07665 R25 4.43477 0.00001 0.00000 0.01218 0.01218 4.44695 R26 2.07493 0.00000 0.00000 0.00003 0.00003 2.07496 R27 2.07615 0.00005 0.00000 -0.00005 -0.00005 2.07610 A1 1.72779 0.00000 0.00000 -0.00148 -0.00147 1.72632 A2 1.73974 -0.00001 0.00000 -0.00053 -0.00053 1.73921 A3 1.63540 0.00000 0.00000 -0.00056 -0.00056 1.63484 A4 2.08064 0.00000 0.00000 0.00042 0.00042 2.08106 A5 2.09883 0.00001 0.00000 0.00037 0.00037 2.09920 A6 2.01630 0.00000 0.00000 0.00036 0.00036 2.01666 A7 1.86492 0.00000 0.00000 0.00025 0.00025 1.86516 A8 1.86468 0.00000 0.00000 -0.00151 -0.00151 1.86317 A9 1.54527 -0.00002 0.00000 -0.00282 -0.00282 1.54245 A10 1.90204 0.00002 0.00000 0.00089 0.00089 1.90293 A11 1.99453 -0.00002 0.00000 0.00062 0.00062 1.99515 A12 2.21816 0.00001 0.00000 0.00109 0.00109 2.21925 A13 2.06765 -0.00001 0.00000 -0.00061 -0.00061 2.06704 A14 2.09043 0.00001 0.00000 0.00015 0.00015 2.09058 A15 2.09929 0.00000 0.00000 0.00027 0.00027 2.09955 A16 2.06738 0.00001 0.00000 0.00042 0.00042 2.06780 A17 2.09940 -0.00001 0.00000 -0.00018 -0.00018 2.09922 A18 2.09048 0.00000 0.00000 -0.00001 -0.00001 2.09046 A19 2.08079 0.00000 0.00000 -0.00013 -0.00013 2.08065 A20 1.72704 0.00000 0.00000 0.00128 0.00128 1.72833 A21 2.09920 0.00000 0.00000 -0.00104 -0.00104 2.09816 A22 1.73978 -0.00001 0.00000 -0.00032 -0.00032 1.73946 A23 2.01647 0.00000 0.00000 -0.00031 -0.00031 2.01616 A24 1.63457 0.00000 0.00000 0.00237 0.00237 1.63694 A25 1.86549 -0.00002 0.00000 -0.00008 -0.00008 1.86541 A26 1.86542 -0.00001 0.00000 0.00021 0.00021 1.86562 A27 1.86383 0.00000 0.00000 0.00161 0.00161 1.86544 A28 1.90243 0.00001 0.00000 -0.00065 -0.00065 1.90178 A29 2.21877 0.00001 0.00000 -0.00124 -0.00124 2.21753 A30 1.86476 0.00000 0.00000 0.00105 0.00105 1.86581 A31 1.54408 -0.00002 0.00000 0.00178 0.00179 1.54587 A32 1.99492 -0.00002 0.00000 -0.00087 -0.00088 1.99404 A33 1.91048 0.00001 0.00000 0.00065 0.00066 1.91114 A34 1.87972 -0.00001 0.00000 -0.00051 -0.00051 1.87921 A35 1.96757 0.00000 0.00000 0.00003 0.00003 1.96760 A36 1.84428 0.00000 0.00000 0.00007 0.00007 1.84435 A37 1.94905 -0.00001 0.00000 -0.00023 -0.00024 1.94881 A38 1.90737 0.00000 0.00000 -0.00003 -0.00002 1.90735 A39 2.15587 0.00001 0.00000 0.00016 0.00015 2.15602 A40 1.96761 0.00000 0.00000 -0.00012 -0.00012 1.96748 A41 1.91047 0.00001 0.00000 0.00073 0.00073 1.91120 A42 1.87960 -0.00001 0.00000 -0.00007 -0.00007 1.87953 A43 1.94903 -0.00001 0.00000 -0.00016 -0.00016 1.94887 A44 1.90740 0.00000 0.00000 -0.00013 -0.00013 1.90727 A45 1.84436 0.00000 0.00000 -0.00026 -0.00026 1.84411 A46 2.15573 0.00001 0.00000 0.00071 0.00071 2.15645 A47 1.87431 0.00000 0.00000 0.00007 0.00007 1.87438 A48 1.91621 0.00000 0.00000 -0.00019 -0.00018 1.91603 A49 1.91806 -0.00001 0.00000 -0.00035 -0.00035 1.91771 A50 1.91612 0.00000 0.00000 0.00018 0.00018 1.91630 A51 1.91794 -0.00001 0.00000 0.00013 0.00013 1.91806 A52 1.92068 0.00002 0.00000 0.00015 0.00015 1.92083 A53 1.05731 -0.00001 0.00000 -0.00339 -0.00339 1.05392 A54 1.82365 0.00001 0.00000 -0.00070 -0.00071 1.82294 A55 1.82380 0.00001 0.00000 -0.00127 -0.00128 1.82253 D1 -3.02035 -0.00003 0.00000 -0.00024 -0.00024 -3.02059 D2 -0.98647 0.00000 0.00000 0.00017 0.00017 -0.98630 D3 1.25636 0.00000 0.00000 -0.00001 -0.00001 1.25635 D4 1.13549 -0.00002 0.00000 -0.00009 -0.00009 1.13541 D5 -3.11382 0.00000 0.00000 0.00032 0.00032 -3.11349 D6 -0.87098 0.00001 0.00000 0.00014 0.00014 -0.87084 D7 -0.90104 -0.00002 0.00000 -0.00024 -0.00024 -0.90129 D8 1.13283 0.00000 0.00000 0.00017 0.00017 1.13300 D9 -2.90752 0.00001 0.00000 -0.00002 -0.00001 -2.90753 D10 1.13890 0.00000 0.00000 -0.00025 -0.00025 1.13865 D11 -1.75955 0.00000 0.00000 -0.00128 -0.00128 -1.76083 D12 2.99719 -0.00001 0.00000 -0.00167 -0.00167 2.99553 D13 0.09874 -0.00002 0.00000 -0.00270 -0.00270 0.09604 D14 -0.60069 0.00000 0.00000 0.00124 0.00124 -0.59946 D15 2.78404 0.00000 0.00000 0.00021 0.00021 2.78424 D16 -1.22248 0.00000 0.00000 0.00004 0.00004 -1.22244 D17 0.95815 0.00000 0.00000 0.00029 0.00029 0.95844 D18 2.95523 0.00000 0.00000 0.00032 0.00032 2.95556 D19 0.56923 0.00000 0.00000 -0.00197 -0.00196 0.56726 D20 2.74986 0.00000 0.00000 -0.00171 -0.00172 2.74814 D21 -1.53625 0.00000 0.00000 -0.00168 -0.00168 -1.53793 D22 -3.01263 0.00001 0.00000 0.00085 0.00085 -3.01178 D23 -0.83201 0.00001 0.00000 0.00110 0.00110 -0.83090 D24 1.16508 0.00001 0.00000 0.00113 0.00113 1.16621 D25 1.90934 0.00001 0.00000 0.00185 0.00185 1.91119 D26 -0.09957 0.00001 0.00000 0.00304 0.00304 -0.09653 D27 -2.69547 -0.00002 0.00000 -0.00106 -0.00106 -2.69653 D28 0.00005 0.00000 0.00000 -0.00016 -0.00016 -0.00010 D29 -2.00858 -0.00001 0.00000 -0.00191 -0.00191 -2.01049 D30 1.76549 -0.00002 0.00000 0.00300 0.00300 1.76849 D31 2.00913 0.00000 0.00000 -0.00022 -0.00022 2.00891 D32 0.00049 -0.00001 0.00000 -0.00197 -0.00197 -0.00148 D33 -2.50862 -0.00001 0.00000 0.00294 0.00294 -2.50568 D34 -1.76739 0.00002 0.00000 0.00436 0.00436 -1.76303 D35 2.50716 0.00002 0.00000 0.00261 0.00261 2.50977 D36 -0.00195 0.00001 0.00000 0.00752 0.00752 0.00556 D37 0.00048 0.00000 0.00000 -0.00191 -0.00191 -0.00143 D38 2.90021 0.00000 0.00000 -0.00091 -0.00091 2.89930 D39 -2.89974 0.00000 0.00000 -0.00104 -0.00105 -2.90078 D40 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00005 D41 -2.99657 0.00001 0.00000 -0.00072 -0.00072 -2.99729 D42 -1.13866 0.00000 0.00000 -0.00033 -0.00033 -1.13899 D43 0.59959 0.00000 0.00000 0.00300 0.00300 0.60259 D44 -0.09762 0.00001 0.00000 -0.00160 -0.00160 -0.09922 D45 1.76030 0.00000 0.00000 -0.00122 -0.00122 1.75908 D46 -2.78464 0.00000 0.00000 0.00212 0.00211 -2.78253 D47 0.98627 0.00000 0.00000 0.00044 0.00044 0.98671 D48 3.02011 0.00002 0.00000 0.00099 0.00100 3.02110 D49 -1.25660 0.00000 0.00000 0.00077 0.00077 -1.25583 D50 3.11356 0.00000 0.00000 0.00059 0.00059 3.11415 D51 -1.13580 0.00002 0.00000 0.00115 0.00115 -1.13465 D52 0.87068 -0.00001 0.00000 0.00092 0.00092 0.87160 D53 -1.13310 0.00000 0.00000 0.00075 0.00075 -1.13235 D54 0.90074 0.00002 0.00000 0.00131 0.00131 0.90204 D55 2.90721 0.00000 0.00000 0.00108 0.00108 2.90830 D56 -2.74832 0.00000 0.00000 -0.00387 -0.00386 -2.75219 D57 1.53781 0.00000 0.00000 -0.00401 -0.00401 1.53380 D58 -0.56768 0.00000 0.00000 -0.00365 -0.00365 -0.57134 D59 0.83188 0.00000 0.00000 -0.00033 -0.00033 0.83155 D60 -1.16517 -0.00001 0.00000 -0.00047 -0.00047 -1.16565 D61 3.01252 -0.00001 0.00000 -0.00012 -0.00012 3.01240 D62 -0.95793 0.00000 0.00000 -0.00112 -0.00111 -0.95904 D63 -2.95498 0.00000 0.00000 -0.00126 -0.00126 -2.95624 D64 1.22271 0.00000 0.00000 -0.00090 -0.00090 1.22181 D65 0.15895 -0.00001 0.00000 -0.00297 -0.00297 0.15599 D66 2.24147 -0.00001 0.00000 -0.00281 -0.00281 2.23866 D67 -1.92679 0.00002 0.00000 -0.00296 -0.00296 -1.92975 D68 0.09879 0.00000 0.00000 0.00010 0.00010 0.09889 D69 -1.90925 -0.00001 0.00000 -0.00201 -0.00201 -1.91126 D70 2.69687 0.00002 0.00000 -0.00427 -0.00427 2.69260 D71 -0.15865 0.00000 0.00000 0.00176 0.00176 -0.15689 D72 -2.24123 0.00000 0.00000 0.00184 0.00184 -2.23939 D73 1.92717 -0.00002 0.00000 0.00145 0.00145 1.92862 D74 1.77469 -0.00001 0.00000 -0.00603 -0.00603 1.76866 D75 -2.48874 -0.00001 0.00000 -0.00627 -0.00627 -2.49501 D76 -0.41664 -0.00001 0.00000 -0.00638 -0.00638 -0.42303 D77 -0.00083 0.00000 0.00000 0.00298 0.00298 0.00215 D78 -2.16027 -0.00001 0.00000 0.00224 0.00224 -2.15803 D79 2.08866 -0.00001 0.00000 0.00273 0.00273 2.09139 D80 2.15862 0.00001 0.00000 0.00369 0.00369 2.16231 D81 -0.00082 0.00000 0.00000 0.00295 0.00295 0.00212 D82 -2.03508 0.00000 0.00000 0.00344 0.00344 -2.03164 D83 -2.09042 0.00001 0.00000 0.00362 0.00362 -2.08680 D84 2.03332 0.00000 0.00000 0.00288 0.00288 2.03620 D85 -0.00094 0.00000 0.00000 0.00337 0.00337 0.00243 D86 0.45106 0.00001 0.00000 0.00505 0.00505 0.45611 D87 -1.27142 0.00001 0.00000 0.00675 0.00675 -1.26467 D88 -1.77341 0.00001 0.00000 0.00151 0.00152 -1.77190 D89 0.41794 0.00001 0.00000 0.00178 0.00178 0.41972 D90 2.49011 0.00001 0.00000 0.00138 0.00138 2.49149 D91 -0.45164 -0.00001 0.00000 -0.00299 -0.00299 -0.45463 D92 1.27058 -0.00001 0.00000 -0.00373 -0.00373 1.26685 D93 1.57737 -0.00001 0.00000 -0.00189 -0.00188 1.57549 D94 0.48145 -0.00001 0.00000 0.00197 0.00197 0.48342 D95 -0.48152 0.00000 0.00000 -0.00184 -0.00184 -0.48336 D96 -1.57744 0.00001 0.00000 0.00202 0.00202 -1.57543 D97 -2.59357 -0.00001 0.00000 -0.00224 -0.00224 -2.59581 D98 2.59370 0.00000 0.00000 0.00161 0.00161 2.59531 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.009799 0.001800 NO RMS Displacement 0.001755 0.001200 NO Predicted change in Energy=-6.292182D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261103 0.119085 0.016719 2 6 0 0.656755 -0.551180 -1.099978 3 6 0 -2.202851 -1.948078 -0.761194 4 6 0 -2.202555 -0.540309 -0.758556 5 6 0 -1.259944 -2.610005 0.010772 6 1 0 -1.158400 -3.690141 -0.084575 7 1 0 -1.158146 1.199307 -0.075859 8 1 0 -2.767900 0.001676 -1.514248 9 1 0 -2.768405 -2.487087 -1.518807 10 8 0 1.739726 -0.099715 -0.349824 11 8 0 1.737837 -2.395748 -0.353207 12 6 0 0.654404 -1.940371 -1.101431 13 6 0 -0.814605 -2.027022 1.336574 14 1 0 0.167689 -2.432410 1.602818 15 1 0 -1.505418 -2.390860 2.109822 16 6 0 -0.813670 -0.468870 1.339336 17 1 0 0.169713 -0.065525 1.604938 18 1 0 -1.502211 -0.107013 2.115603 19 6 0 2.348110 -1.249204 0.231612 20 1 0 3.424537 -1.249625 0.014916 21 1 0 2.182433 -1.250471 1.317671 22 1 0 0.375471 -2.588239 -1.915757 23 1 0 0.375903 0.100727 -1.910230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.318286 0.000000 3 C 2.401083 3.200539 0.000000 4 C 1.386429 2.879643 1.407772 0.000000 5 C 2.729096 3.024278 1.386778 2.400838 0.000000 6 H 3.811956 3.765489 2.140905 3.386142 1.089081 7 H 1.089060 2.721560 3.386314 2.140825 3.811656 8 H 2.151298 3.493641 2.165159 1.088316 3.379422 9 H 3.379635 3.956624 1.088283 2.165205 2.151784 10 O 3.031040 1.392616 4.373738 3.987827 3.928053 11 O 3.931268 2.264693 3.986964 4.374203 3.027388 12 C 3.026679 1.389194 2.877452 3.199993 2.313035 13 C 2.558740 3.206212 2.516762 2.919982 1.515238 14 H 3.326753 3.329162 3.382690 3.843721 2.145760 15 H 3.277284 4.285117 2.987507 3.483982 2.124686 16 C 1.514992 2.849417 2.920635 2.516994 2.559043 17 H 2.145636 2.790993 3.843390 3.382186 3.325607 18 H 2.124750 3.898510 3.486600 2.989819 3.279325 19 C 3.865852 2.262974 4.710131 4.710788 3.862460 20 H 4.881454 3.064544 5.723432 5.724120 4.878013 21 H 3.927608 2.943081 4.902964 4.903384 3.925083 22 H 3.707080 2.212290 2.896647 3.489893 2.527166 23 H 2.528489 1.077204 3.488246 2.895812 3.703283 6 7 8 9 10 6 H 0.000000 7 H 4.889456 0.000000 8 H 4.273637 2.468722 0.000000 9 H 2.469105 4.273703 2.488768 0.000000 10 O 4.621758 3.187503 4.656700 5.233480 0.000000 11 O 3.183678 4.624722 5.234245 4.655446 2.296036 12 C 2.716974 3.767587 3.956530 3.491235 2.265138 13 C 2.214458 3.538670 4.007264 3.490300 3.617050 14 H 2.487507 4.214874 4.925298 4.285811 3.424263 15 H 2.573699 4.217476 4.522386 3.843350 4.672276 16 C 3.538778 2.214555 3.490468 4.007889 3.083726 17 H 4.213808 2.487587 4.285254 4.924864 2.507430 18 H 4.218743 2.574366 3.845725 4.525145 4.072902 19 C 4.284129 4.287607 5.548539 5.547526 1.424614 20 H 5.193200 5.196777 6.500028 6.498934 2.072177 21 H 4.368003 4.370676 5.838958 5.838289 2.073829 22 H 2.630623 4.481374 4.092633 3.170450 3.241311 23 H 4.478592 2.631558 3.170190 4.091047 2.082080 11 12 13 14 15 11 O 0.000000 12 C 1.393210 0.000000 13 C 3.083225 2.847694 0.000000 14 H 2.508534 2.791407 1.095503 0.000000 15 H 4.072498 3.896141 1.098870 1.748733 0.000000 16 C 3.617699 3.205916 1.558155 2.210877 2.183166 17 H 3.423928 3.327823 2.210966 2.366887 2.910010 18 H 4.672391 4.285031 2.183145 2.908434 2.283857 19 C 1.424433 2.263483 3.439288 2.834505 4.436297 20 H 2.072213 3.065452 4.507931 3.811492 5.476815 21 H 2.073923 2.943278 3.096066 2.353186 3.940589 22 H 2.081984 1.077342 3.508404 3.528148 4.447695 23 H 3.242155 2.213098 4.060339 4.336086 5.090009 16 17 18 19 20 16 C 0.000000 17 H 1.095570 0.000000 18 H 1.098917 1.748665 0.000000 19 C 3.439887 2.834173 4.436101 0.000000 20 H 4.508444 3.811055 5.476430 1.098022 0.000000 21 H 3.096450 2.353224 3.939644 1.098623 1.799998 22 H 4.062193 4.336095 5.092547 3.208663 3.849181 23 H 3.507022 3.525132 4.447223 3.209268 3.850169 21 22 23 21 H 0.000000 22 H 3.938248 0.000000 23 H 3.938100 2.688972 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 -1.196296 1.364646 0.076213 2 6 0 0.759036 0.692750 -0.972445 3 6 0 -2.108897 -0.706380 -0.725790 4 6 0 -2.110214 0.701389 -0.728167 5 6 0 -1.191982 -1.364444 0.080046 6 1 0 -1.086097 -2.444787 -0.007949 7 1 0 -1.091428 2.444658 -0.016677 8 1 0 -2.650205 1.240023 -1.504514 9 1 0 -2.647863 -1.248740 -1.500207 10 8 0 1.815468 1.148162 -0.187634 11 8 0 1.816179 -1.147869 -0.182886 12 6 0 0.758238 -0.696439 -0.969019 13 6 0 -0.792469 -0.776250 1.418091 14 1 0 0.180673 -1.179515 1.718919 15 1 0 -1.508702 -1.138188 2.168775 16 6 0 -0.793315 0.781902 1.415323 17 1 0 0.180063 1.187364 1.712660 18 1 0 -1.508163 1.145668 2.166512 19 6 0 2.405038 0.001465 0.418185 20 1 0 3.488191 0.001573 0.238099 21 1 0 2.202645 0.003832 1.498003 22 1 0 0.507769 -1.347512 -1.790015 23 1 0 0.505104 1.341455 -1.794071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100777 1.0125754 0.9485079 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5059444990 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\EXO\exodioxole 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001355 0.000212 -0.000320 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668520 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088822 0.000018874 -0.000011334 2 6 -0.000124073 0.000022994 0.000049588 3 6 0.000077816 -0.000005663 0.000016496 4 6 -0.000076275 -0.000019393 -0.000026986 5 6 -0.000095481 0.000032538 0.000030631 6 1 0.000027272 0.000005451 -0.000022351 7 1 -0.000024271 0.000004203 0.000007519 8 1 -0.000002829 -0.000003152 0.000002836 9 1 0.000003465 -0.000002058 -0.000004356 10 8 0.000037298 -0.000053864 0.000000220 11 8 -0.000018457 0.000043609 0.000025498 12 6 0.000144597 -0.000001844 -0.000039049 13 6 -0.000002404 -0.000011616 -0.000021297 14 1 0.000028753 -0.000010095 -0.000004441 15 1 -0.000000156 0.000001922 0.000003097 16 6 -0.000007387 -0.000002677 0.000041246 17 1 0.000001631 0.000006467 -0.000026118 18 1 0.000006628 -0.000005844 -0.000000705 19 6 -0.000040183 -0.000011027 -0.000037071 20 1 -0.000000076 -0.000010183 -0.000007093 21 1 -0.000021491 -0.000000254 0.000014480 22 1 -0.000032791 -0.000007094 0.000032730 23 1 0.000029592 0.000008707 -0.000023541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144597 RMS 0.000037014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052048 RMS 0.000011184 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03910 0.00076 0.00123 0.00216 0.00389 Eigenvalues --- 0.00508 0.01368 0.01410 0.01472 0.01492 Eigenvalues --- 0.01793 0.01982 0.02295 0.02353 0.02517 Eigenvalues --- 0.02901 0.03110 0.03313 0.03326 0.03728 Eigenvalues --- 0.04110 0.04285 0.04726 0.04997 0.05274 Eigenvalues --- 0.05287 0.05447 0.05466 0.06153 0.06462 Eigenvalues --- 0.08226 0.08329 0.08875 0.09338 0.11185 Eigenvalues --- 0.11770 0.12152 0.12715 0.15481 0.16198 Eigenvalues --- 0.16907 0.18890 0.23010 0.23908 0.25522 Eigenvalues --- 0.26022 0.27565 0.28227 0.29803 0.30385 Eigenvalues --- 0.30980 0.32064 0.33288 0.33981 0.35161 Eigenvalues --- 0.35187 0.36042 0.36146 0.38803 0.38928 Eigenvalues --- 0.40712 0.40971 0.43194 Eigenvectors required to have negative eigenvalues: R13 R1 D33 D35 D70 1 -0.57235 -0.55771 0.17469 -0.16800 -0.15124 D27 R6 D30 D34 D43 1 0.14480 0.13132 0.12099 -0.11220 0.10777 RFO step: Lambda0=4.778939501D-10 Lambda=-1.04462443D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082288 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38093 -0.00001 0.00000 -0.00643 -0.00643 4.37450 R2 2.61997 0.00005 0.00000 0.00045 0.00045 2.62042 R3 2.05802 0.00000 0.00000 0.00003 0.00003 2.05805 R4 2.86292 0.00001 0.00000 0.00029 0.00029 2.86321 R5 2.63166 0.00000 0.00000 0.00069 0.00069 2.63235 R6 2.62520 0.00000 0.00000 0.00004 0.00004 2.62524 R7 2.03562 0.00002 0.00000 0.00016 0.00016 2.03578 R8 2.66030 0.00000 0.00000 -0.00004 -0.00004 2.66027 R9 2.62063 -0.00004 0.00000 -0.00040 -0.00040 2.62023 R10 2.05656 0.00000 0.00000 0.00004 0.00004 2.05660 R11 2.05662 0.00000 0.00000 -0.00004 -0.00004 2.05658 R12 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05804 R13 4.37100 0.00000 0.00000 0.00590 0.00590 4.37690 R14 2.86338 -0.00002 0.00000 -0.00029 -0.00029 2.86309 R15 2.69213 -0.00003 0.00000 -0.00030 -0.00030 2.69183 R16 2.63278 -0.00003 0.00000 -0.00073 -0.00073 2.63205 R17 2.69179 -0.00005 0.00000 0.00012 0.00012 2.69190 R18 2.03588 -0.00001 0.00000 -0.00017 -0.00017 2.03571 R19 2.07020 0.00001 0.00000 0.00010 0.00010 2.07030 R20 2.07656 0.00000 0.00000 0.00005 0.00005 2.07661 R21 2.94449 0.00000 0.00000 0.00003 0.00003 2.94451 R22 4.44688 -0.00002 0.00000 -0.00157 -0.00157 4.44531 R23 2.07033 0.00000 0.00000 -0.00006 -0.00006 2.07026 R24 2.07665 -0.00001 0.00000 -0.00007 -0.00007 2.07659 R25 4.44695 0.00000 0.00000 -0.00207 -0.00207 4.44488 R26 2.07496 0.00000 0.00000 -0.00001 -0.00001 2.07495 R27 2.07610 0.00001 0.00000 0.00006 0.00006 2.07616 A1 1.72632 0.00000 0.00000 0.00127 0.00127 1.72759 A2 1.73921 0.00001 0.00000 0.00009 0.00009 1.73930 A3 1.63484 0.00000 0.00000 0.00125 0.00125 1.63609 A4 2.08106 0.00000 0.00000 -0.00029 -0.00029 2.08077 A5 2.09920 0.00000 0.00000 -0.00058 -0.00058 2.09862 A6 2.01666 0.00000 0.00000 -0.00029 -0.00029 2.01637 A7 1.86516 0.00002 0.00000 0.00048 0.00048 1.86564 A8 1.86317 0.00001 0.00000 0.00144 0.00144 1.86461 A9 1.54245 0.00000 0.00000 0.00210 0.00210 1.54455 A10 1.90293 -0.00003 0.00000 -0.00078 -0.00078 1.90215 A11 1.99515 0.00001 0.00000 -0.00076 -0.00076 1.99439 A12 2.21925 0.00000 0.00000 -0.00096 -0.00096 2.21829 A13 2.06704 0.00003 0.00000 0.00046 0.00046 2.06750 A14 2.09058 -0.00001 0.00000 -0.00006 -0.00006 2.09053 A15 2.09955 -0.00001 0.00000 -0.00020 -0.00020 2.09935 A16 2.06780 -0.00003 0.00000 -0.00050 -0.00050 2.06730 A17 2.09922 0.00001 0.00000 0.00021 0.00021 2.09943 A18 2.09046 0.00001 0.00000 0.00010 0.00010 2.09056 A19 2.08065 0.00000 0.00000 0.00025 0.00025 2.08090 A20 1.72833 0.00000 0.00000 -0.00124 -0.00124 1.72708 A21 2.09816 0.00001 0.00000 0.00067 0.00067 2.09883 A22 1.73946 -0.00001 0.00000 -0.00031 -0.00031 1.73915 A23 2.01616 0.00000 0.00000 0.00033 0.00033 2.01649 A24 1.63694 0.00000 0.00000 -0.00126 -0.00126 1.63568 A25 1.86541 0.00001 0.00000 0.00014 0.00014 1.86555 A26 1.86562 0.00000 0.00000 -0.00015 -0.00015 1.86548 A27 1.86544 -0.00001 0.00000 -0.00144 -0.00144 1.86401 A28 1.90178 0.00001 0.00000 0.00070 0.00070 1.90248 A29 2.21753 0.00001 0.00000 0.00119 0.00119 2.21872 A30 1.86581 0.00000 0.00000 -0.00038 -0.00038 1.86543 A31 1.54587 -0.00001 0.00000 -0.00220 -0.00220 1.54367 A32 1.99404 0.00000 0.00000 0.00065 0.00065 1.99469 A33 1.91114 0.00000 0.00000 0.00001 0.00001 1.91115 A34 1.87921 0.00000 0.00000 0.00022 0.00022 1.87942 A35 1.96760 0.00000 0.00000 -0.00009 -0.00009 1.96751 A36 1.84435 0.00000 0.00000 -0.00012 -0.00012 1.84422 A37 1.94881 0.00000 0.00000 0.00008 0.00008 1.94889 A38 1.90735 0.00000 0.00000 -0.00009 -0.00009 1.90726 A39 2.15602 0.00000 0.00000 -0.00006 -0.00006 2.15596 A40 1.96748 0.00000 0.00000 0.00004 0.00004 1.96752 A41 1.91120 -0.00001 0.00000 -0.00013 -0.00013 1.91106 A42 1.87953 0.00000 0.00000 -0.00012 -0.00012 1.87941 A43 1.94887 0.00000 0.00000 0.00003 0.00003 1.94890 A44 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A45 1.84411 0.00000 0.00000 0.00017 0.00017 1.84428 A46 2.15645 -0.00001 0.00000 -0.00039 -0.00039 2.15606 A47 1.87438 0.00001 0.00000 -0.00002 -0.00002 1.87435 A48 1.91603 0.00000 0.00000 0.00015 0.00015 1.91618 A49 1.91771 0.00000 0.00000 0.00023 0.00023 1.91794 A50 1.91630 -0.00001 0.00000 -0.00019 -0.00019 1.91611 A51 1.91806 0.00000 0.00000 -0.00022 -0.00022 1.91784 A52 1.92083 0.00000 0.00000 0.00005 0.00005 1.92088 A53 1.05392 0.00001 0.00000 0.00054 0.00054 1.05446 A54 1.82294 0.00000 0.00000 0.00018 0.00018 1.82313 A55 1.82253 0.00000 0.00000 0.00056 0.00056 1.82308 D1 -3.02059 0.00001 0.00000 -0.00028 -0.00028 -3.02087 D2 -0.98630 0.00000 0.00000 -0.00024 -0.00024 -0.98655 D3 1.25635 0.00000 0.00000 -0.00021 -0.00021 1.25614 D4 1.13541 0.00001 0.00000 -0.00038 -0.00038 1.13503 D5 -3.11349 -0.00001 0.00000 -0.00034 -0.00034 -3.11383 D6 -0.87084 0.00000 0.00000 -0.00031 -0.00031 -0.87115 D7 -0.90129 0.00001 0.00000 -0.00038 -0.00038 -0.90166 D8 1.13300 -0.00001 0.00000 -0.00034 -0.00034 1.13266 D9 -2.90753 0.00000 0.00000 -0.00031 -0.00030 -2.90784 D10 1.13865 -0.00001 0.00000 0.00016 0.00016 1.13881 D11 -1.76083 0.00000 0.00000 0.00105 0.00105 -1.75979 D12 2.99553 0.00000 0.00000 0.00097 0.00097 2.99650 D13 0.09604 0.00001 0.00000 0.00186 0.00186 0.09790 D14 -0.59946 0.00000 0.00000 -0.00196 -0.00196 -0.60142 D15 2.78424 0.00000 0.00000 -0.00107 -0.00107 2.78317 D16 -1.22244 0.00000 0.00000 0.00028 0.00028 -1.22216 D17 0.95844 0.00000 0.00000 0.00025 0.00025 0.95869 D18 2.95556 0.00000 0.00000 0.00031 0.00031 2.95587 D19 0.56726 0.00000 0.00000 0.00242 0.00242 0.56969 D20 2.74814 0.00000 0.00000 0.00239 0.00239 2.75053 D21 -1.53793 0.00000 0.00000 0.00246 0.00246 -1.53547 D22 -3.01178 -0.00001 0.00000 -0.00040 -0.00040 -3.01218 D23 -0.83090 -0.00001 0.00000 -0.00044 -0.00044 -0.83134 D24 1.16621 -0.00001 0.00000 -0.00037 -0.00037 1.16584 D25 1.91119 -0.00001 0.00000 -0.00035 -0.00035 1.91084 D26 -0.09653 -0.00001 0.00000 -0.00189 -0.00189 -0.09842 D27 -2.69653 0.00001 0.00000 0.00204 0.00204 -2.69449 D28 -0.00010 0.00001 0.00000 0.00011 0.00011 0.00000 D29 -2.01049 0.00001 0.00000 0.00096 0.00096 -2.00953 D30 1.76849 -0.00002 0.00000 -0.00348 -0.00348 1.76501 D31 2.00891 0.00002 0.00000 0.00104 0.00104 2.00994 D32 -0.00148 0.00002 0.00000 0.00188 0.00188 0.00041 D33 -2.50568 -0.00001 0.00000 -0.00255 -0.00255 -2.50824 D34 -1.76303 -0.00001 0.00000 -0.00345 -0.00345 -1.76648 D35 2.50977 -0.00001 0.00000 -0.00260 -0.00260 2.50717 D36 0.00556 -0.00003 0.00000 -0.00704 -0.00704 -0.00148 D37 -0.00143 0.00001 0.00000 0.00183 0.00183 0.00040 D38 2.89930 0.00001 0.00000 0.00097 0.00097 2.90027 D39 -2.90078 0.00001 0.00000 0.00096 0.00096 -2.89983 D40 -0.00005 0.00000 0.00000 0.00009 0.00009 0.00004 D41 -2.99729 0.00001 0.00000 0.00123 0.00123 -2.99606 D42 -1.13899 -0.00001 0.00000 0.00016 0.00016 -1.13883 D43 0.60259 -0.00001 0.00000 -0.00193 -0.00193 0.60066 D44 -0.09922 0.00001 0.00000 0.00213 0.00213 -0.09709 D45 1.75908 -0.00001 0.00000 0.00106 0.00106 1.76014 D46 -2.78253 0.00000 0.00000 -0.00103 -0.00103 -2.78356 D47 0.98671 0.00000 0.00000 -0.00021 -0.00021 0.98650 D48 3.02110 0.00001 0.00000 -0.00029 -0.00029 3.02081 D49 -1.25583 0.00000 0.00000 -0.00037 -0.00037 -1.25620 D50 3.11415 -0.00001 0.00000 -0.00041 -0.00041 3.11374 D51 -1.13465 0.00000 0.00000 -0.00049 -0.00049 -1.13514 D52 0.87160 -0.00001 0.00000 -0.00057 -0.00057 0.87104 D53 -1.13235 -0.00001 0.00000 -0.00040 -0.00040 -1.13274 D54 0.90204 -0.00001 0.00000 -0.00048 -0.00048 0.90156 D55 2.90830 -0.00001 0.00000 -0.00055 -0.00056 2.90774 D56 -2.75219 0.00000 0.00000 0.00234 0.00234 -2.74984 D57 1.53380 0.00000 0.00000 0.00237 0.00237 1.53617 D58 -0.57134 0.00000 0.00000 0.00239 0.00239 -0.56895 D59 0.83155 -0.00001 0.00000 -0.00067 -0.00067 0.83088 D60 -1.16565 -0.00001 0.00000 -0.00065 -0.00065 -1.16629 D61 3.01240 -0.00001 0.00000 -0.00063 -0.00063 3.01177 D62 -0.95904 0.00000 0.00000 0.00025 0.00025 -0.95880 D63 -2.95624 0.00000 0.00000 0.00027 0.00027 -2.95597 D64 1.22181 0.00000 0.00000 0.00029 0.00029 1.22210 D65 0.15599 0.00001 0.00000 0.00120 0.00120 0.15719 D66 2.23866 0.00000 0.00000 0.00104 0.00104 2.23970 D67 -1.92975 0.00000 0.00000 0.00135 0.00135 -1.92840 D68 0.09889 -0.00002 0.00000 -0.00112 -0.00112 0.09777 D69 -1.91126 -0.00001 0.00000 0.00041 0.00041 -1.91084 D70 2.69260 0.00001 0.00000 0.00291 0.00291 2.69551 D71 -0.15689 0.00001 0.00000 -0.00004 -0.00004 -0.15694 D72 -2.23939 0.00001 0.00000 -0.00011 -0.00011 -2.23950 D73 1.92862 0.00001 0.00000 0.00010 0.00010 1.92872 D74 1.76866 0.00000 0.00000 0.00217 0.00216 1.77083 D75 -2.49501 0.00000 0.00000 0.00235 0.00235 -2.49265 D76 -0.42303 0.00000 0.00000 0.00222 0.00222 -0.42081 D77 0.00215 0.00000 0.00000 -0.00250 -0.00250 -0.00035 D78 -2.15803 0.00001 0.00000 -0.00238 -0.00238 -2.16041 D79 2.09139 0.00000 0.00000 -0.00262 -0.00262 2.08877 D80 2.16231 0.00000 0.00000 -0.00250 -0.00250 2.15981 D81 0.00212 0.00000 0.00000 -0.00237 -0.00237 -0.00025 D82 -2.03164 0.00000 0.00000 -0.00261 -0.00261 -2.03425 D83 -2.08680 0.00000 0.00000 -0.00265 -0.00265 -2.08946 D84 2.03620 0.00000 0.00000 -0.00253 -0.00253 2.03367 D85 0.00243 0.00000 0.00000 -0.00277 -0.00277 -0.00034 D86 0.45611 0.00000 0.00000 -0.00114 -0.00114 0.45497 D87 -1.26467 -0.00001 0.00000 -0.00178 -0.00178 -1.26645 D88 -1.77190 0.00000 0.00000 0.00159 0.00159 -1.77031 D89 0.41972 -0.00001 0.00000 0.00157 0.00156 0.42129 D90 2.49149 -0.00001 0.00000 0.00171 0.00171 2.49320 D91 -0.45463 0.00000 0.00000 -0.00056 -0.00056 -0.45519 D92 1.26685 0.00000 0.00000 -0.00055 -0.00055 1.26630 D93 1.57549 0.00001 0.00000 0.00028 0.00028 1.57576 D94 0.48342 0.00001 0.00000 -0.00040 -0.00041 0.48302 D95 -0.48336 0.00001 0.00000 0.00030 0.00030 -0.48306 D96 -1.57543 0.00000 0.00000 -0.00038 -0.00038 -1.57581 D97 -2.59581 0.00001 0.00000 0.00065 0.00065 -2.59517 D98 2.59531 0.00001 0.00000 -0.00004 -0.00004 2.59527 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003447 0.001800 NO RMS Displacement 0.000823 0.001200 YES Predicted change in Energy=-5.220696D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259279 0.118450 0.015792 2 6 0 0.655718 -0.550551 -1.099514 3 6 0 -2.203148 -1.947977 -0.760979 4 6 0 -2.202209 -0.540228 -0.758721 5 6 0 -1.261578 -2.610583 0.011656 6 1 0 -1.159840 -3.690634 -0.084281 7 1 0 -1.156361 1.198723 -0.076389 8 1 0 -2.767352 0.001894 -1.514434 9 1 0 -2.768997 -2.486889 -1.518472 10 8 0 1.739427 -0.099093 -0.349741 11 8 0 1.738123 -2.395030 -0.353628 12 6 0 0.655263 -1.939765 -1.102029 13 6 0 -0.814468 -2.027579 1.336675 14 1 0 0.168161 -2.433098 1.601699 15 1 0 -1.504203 -2.391143 2.111053 16 6 0 -0.813410 -0.469412 1.339153 17 1 0 0.169683 -0.066078 1.605706 18 1 0 -1.502897 -0.107350 2.114435 19 6 0 2.347785 -1.248371 0.231753 20 1 0 3.424310 -1.248654 0.015574 21 1 0 2.181528 -1.250174 1.317753 22 1 0 0.374567 -2.588357 -1.915054 23 1 0 0.376546 0.100819 -1.910892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314883 0.000000 3 C 2.400913 3.200082 0.000000 4 C 1.386666 2.878193 1.407752 0.000000 5 C 2.729036 3.025633 1.386566 2.400966 0.000000 6 H 3.811696 3.766574 2.140856 3.386217 1.089067 7 H 1.089073 2.718525 3.386171 2.140870 3.811776 8 H 2.151618 3.492100 2.165183 1.088294 3.379547 9 H 3.379497 3.956464 1.088304 2.165170 2.151489 10 O 3.028726 1.392982 4.373944 3.987275 3.929913 11 O 3.929182 2.264961 3.987407 4.373855 3.029539 12 C 3.025102 1.389216 2.878697 3.200267 2.316155 13 C 2.558911 3.205944 2.516927 2.920398 1.515082 14 H 3.326121 3.328400 3.382411 3.843592 2.145668 15 H 3.278438 4.284948 2.988895 3.485499 2.124732 16 C 1.515145 2.848161 2.920289 2.516914 2.558850 17 H 2.145648 2.790906 3.843575 3.382485 3.326260 18 H 2.124767 3.896859 3.485150 2.988552 3.278122 19 C 3.863385 2.263253 4.710197 4.710090 3.864138 20 H 4.879034 3.065268 5.723668 5.723558 4.879796 21 H 3.925225 2.942915 4.902392 4.902338 3.925759 22 H 3.704649 2.212873 2.895961 3.488798 2.527781 23 H 2.527518 1.077290 3.489224 2.896276 3.705582 6 7 8 9 10 6 H 0.000000 7 H 4.889365 0.000000 8 H 4.273663 2.468940 0.000000 9 H 2.468865 4.273633 2.488787 0.000000 10 O 4.623353 3.185065 4.655939 5.233869 0.000000 11 O 3.185802 4.622765 5.233738 4.656118 2.295940 12 C 2.719551 3.766169 3.956565 3.492610 2.264822 13 C 2.214531 3.538738 4.007660 3.490417 3.617380 14 H 2.487472 4.214316 4.925110 4.285471 3.424116 15 H 2.574248 4.218179 4.523972 3.844779 4.672273 16 C 3.538708 2.214509 3.490412 4.007562 3.083258 17 H 4.214391 2.487480 4.285565 4.925104 2.507780 18 H 4.218052 2.574028 3.844407 4.523630 4.072456 19 C 4.285786 4.285120 5.547697 5.547852 1.424455 20 H 5.194966 5.194290 6.499343 6.499505 2.072142 21 H 4.368786 4.368321 5.837840 5.837922 2.073880 22 H 2.630808 4.479554 4.091644 3.170105 3.241833 23 H 4.480191 2.630704 3.170340 4.092025 2.081971 11 12 13 14 15 11 O 0.000000 12 C 1.392824 0.000000 13 C 3.083483 2.848701 0.000000 14 H 2.507894 2.791199 1.095557 0.000000 15 H 4.072757 3.897555 1.098897 1.748715 0.000000 16 C 3.617158 3.205980 1.558170 2.210989 2.183134 17 H 3.423888 3.328411 2.210976 2.367023 2.909157 18 H 4.672154 4.284978 2.183146 2.909371 2.283796 19 C 1.424494 2.263102 3.439166 2.833918 4.435708 20 H 2.072127 3.065011 4.507690 3.810670 5.475997 21 H 2.073841 2.942850 3.095273 2.352357 3.939003 22 H 2.081997 1.077252 3.507422 3.526225 4.447269 23 H 3.241639 2.212673 4.061438 4.336180 5.091476 16 17 18 19 20 16 C 0.000000 17 H 1.095536 0.000000 18 H 1.098882 1.748723 0.000000 19 C 3.438934 2.833671 4.435557 0.000000 20 H 4.507477 3.810459 5.475870 1.098016 0.000000 21 H 3.095109 2.352131 3.939002 1.098655 1.800050 22 H 4.060921 4.335852 5.090878 3.209039 3.850073 23 H 3.507699 3.526629 4.447347 3.208897 3.849832 21 22 23 21 H 0.000000 22 H 3.937878 0.000000 23 H 3.937930 2.689180 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 -1.193560 1.364497 0.078580 2 6 0 0.758408 0.695036 -0.970385 3 6 0 -2.109682 -0.703328 -0.727152 4 6 0 -2.109428 0.704424 -0.726611 5 6 0 -1.194539 -1.364539 0.077758 6 1 0 -1.089144 -2.444660 -0.013336 7 1 0 -1.088045 2.444705 -0.011403 8 1 0 -2.648880 1.245350 -1.501707 9 1 0 -2.649313 -1.243437 -1.502707 10 8 0 1.815902 1.147925 -0.184894 11 8 0 1.815721 -1.148014 -0.185971 12 6 0 0.758638 -0.694180 -0.971189 13 6 0 -0.792822 -0.779699 1.416436 14 1 0 0.180440 -1.184427 1.715098 15 1 0 -1.508236 -1.142639 2.167457 16 6 0 -0.792521 0.778470 1.417014 17 1 0 0.180803 1.182596 1.716214 18 1 0 -1.508032 1.141157 2.168044 19 6 0 2.404708 -0.000350 0.418301 20 1 0 3.487938 -0.000388 0.238713 21 1 0 2.201760 -0.000899 1.498048 22 1 0 0.505924 -1.343903 -1.792449 23 1 0 0.506600 1.345277 -1.791563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100948 1.0126641 0.9485985 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5214104325 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\EXO\exodioxole 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001190 -0.000021 0.000281 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668930 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018316 -0.000011715 0.000001807 2 6 0.000036115 0.000014339 -0.000006665 3 6 -0.000026666 0.000011042 -0.000009091 4 6 0.000021568 -0.000002408 0.000009162 5 6 0.000038599 -0.000005694 -0.000006595 6 1 -0.000010857 -0.000001881 0.000002734 7 1 0.000005365 -0.000001086 -0.000005009 8 1 0.000001451 0.000000165 -0.000001994 9 1 -0.000000361 0.000001443 0.000000268 10 8 -0.000000486 -0.000019422 0.000013127 11 8 0.000013788 0.000023747 0.000001090 12 6 -0.000047340 -0.000021889 0.000020398 13 6 -0.000004007 0.000000446 0.000019536 14 1 0.000002991 -0.000001854 -0.000016107 15 1 0.000004674 0.000001160 0.000001590 16 6 -0.000001632 0.000004403 -0.000001725 17 1 0.000011184 0.000002451 -0.000005698 18 1 0.000000044 0.000000160 0.000000960 19 6 -0.000019459 0.000004805 -0.000013069 20 1 -0.000000399 0.000003200 -0.000000328 21 1 -0.000010808 0.000000853 0.000000379 22 1 0.000011007 -0.000000591 -0.000010378 23 1 -0.000006457 -0.000001674 0.000005607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047340 RMS 0.000012961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021282 RMS 0.000004106 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 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00092 0.00126 0.00220 0.00482 Eigenvalues --- 0.00513 0.01369 0.01407 0.01471 0.01492 Eigenvalues --- 0.01791 0.01989 0.02302 0.02351 0.02529 Eigenvalues --- 0.02900 0.03114 0.03311 0.03337 0.03731 Eigenvalues --- 0.04110 0.04285 0.04726 0.04993 0.05274 Eigenvalues --- 0.05289 0.05448 0.05458 0.06148 0.06463 Eigenvalues --- 0.08226 0.08330 0.08877 0.09345 0.11187 Eigenvalues --- 0.11770 0.12156 0.12719 0.15487 0.16203 Eigenvalues --- 0.16908 0.18900 0.23024 0.23913 0.25532 Eigenvalues --- 0.26021 0.27568 0.28229 0.29804 0.30385 Eigenvalues --- 0.30980 0.32065 0.33292 0.33986 0.35161 Eigenvalues --- 0.35188 0.36042 0.36146 0.38806 0.38928 Eigenvalues --- 0.40737 0.40975 0.43194 Eigenvectors required to have negative eigenvalues: R13 R1 D33 D35 D70 1 -0.56613 -0.56365 0.17250 -0.17087 -0.14987 D27 R6 D30 D34 D43 1 0.14846 0.13123 0.11694 -0.11486 0.10636 RFO step: Lambda0=4.445522516D-09 Lambda=-1.37029652D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041975 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37450 0.00000 0.00000 0.00125 0.00125 4.37575 R2 2.62042 -0.00001 0.00000 -0.00013 -0.00013 2.62029 R3 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R4 2.86321 0.00000 0.00000 -0.00004 -0.00004 2.86317 R5 2.63235 -0.00001 0.00000 -0.00016 -0.00016 2.63220 R6 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R7 2.03578 0.00000 0.00000 -0.00004 -0.00004 2.03575 R8 2.66027 0.00000 0.00000 0.00001 0.00001 2.66027 R9 2.62023 0.00002 0.00000 0.00007 0.00007 2.62030 R10 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R11 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R12 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R13 4.37690 -0.00001 0.00000 -0.00080 -0.00080 4.37610 R14 2.86309 0.00001 0.00000 0.00007 0.00007 2.86316 R15 2.69183 -0.00002 0.00000 -0.00006 -0.00006 2.69177 R16 2.63205 0.00000 0.00000 0.00013 0.00013 2.63219 R17 2.69190 -0.00001 0.00000 -0.00011 -0.00011 2.69179 R18 2.03571 0.00001 0.00000 0.00004 0.00004 2.03575 R19 2.07030 0.00000 0.00000 -0.00002 -0.00002 2.07028 R20 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R21 2.94451 0.00000 0.00000 0.00002 0.00002 2.94453 R22 4.44531 0.00000 0.00000 -0.00399 -0.00399 4.44132 R23 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R24 2.07659 0.00000 0.00000 0.00001 0.00001 2.07660 R25 4.44488 -0.00001 0.00000 -0.00328 -0.00328 4.44160 R26 2.07495 0.00000 0.00000 -0.00003 -0.00003 2.07492 R27 2.07616 0.00000 0.00000 0.00002 0.00002 2.07618 A1 1.72759 0.00000 0.00000 -0.00020 -0.00020 1.72739 A2 1.73930 0.00000 0.00000 -0.00007 -0.00007 1.73924 A3 1.63609 0.00000 0.00000 -0.00027 -0.00027 1.63582 A4 2.08077 0.00000 0.00000 0.00005 0.00005 2.08082 A5 2.09862 0.00000 0.00000 0.00013 0.00013 2.09875 A6 2.01637 0.00000 0.00000 0.00005 0.00005 2.01642 A7 1.86564 0.00000 0.00000 -0.00013 -0.00013 1.86552 A8 1.86461 0.00000 0.00000 -0.00029 -0.00029 1.86432 A9 1.54455 0.00000 0.00000 -0.00036 -0.00036 1.54419 A10 1.90215 0.00000 0.00000 0.00013 0.00013 1.90228 A11 1.99439 0.00000 0.00000 0.00013 0.00013 1.99452 A12 2.21829 0.00000 0.00000 0.00022 0.00022 2.21851 A13 2.06750 -0.00001 0.00000 -0.00008 -0.00008 2.06742 A14 2.09053 0.00000 0.00000 0.00001 0.00001 2.09054 A15 2.09935 0.00000 0.00000 0.00003 0.00003 2.09938 A16 2.06730 0.00001 0.00000 0.00010 0.00010 2.06741 A17 2.09943 0.00000 0.00000 -0.00004 -0.00004 2.09939 A18 2.09056 0.00000 0.00000 -0.00002 -0.00002 2.09054 A19 2.08090 0.00000 0.00000 -0.00009 -0.00009 2.08081 A20 1.72708 0.00000 0.00000 0.00024 0.00024 1.72733 A21 2.09883 0.00000 0.00000 -0.00002 -0.00002 2.09881 A22 1.73915 0.00000 0.00000 0.00016 0.00016 1.73931 A23 2.01649 0.00000 0.00000 -0.00006 -0.00006 2.01643 A24 1.63568 0.00000 0.00000 0.00000 0.00000 1.63568 A25 1.86555 0.00000 0.00000 -0.00009 -0.00009 1.86546 A26 1.86548 0.00000 0.00000 -0.00002 -0.00002 1.86546 A27 1.86401 0.00000 0.00000 0.00027 0.00027 1.86427 A28 1.90248 -0.00001 0.00000 -0.00021 -0.00021 1.90227 A29 2.21872 0.00000 0.00000 -0.00017 -0.00017 2.21855 A30 1.86543 0.00001 0.00000 0.00013 0.00013 1.86556 A31 1.54367 0.00000 0.00000 0.00047 0.00047 1.54414 A32 1.99469 0.00000 0.00000 -0.00015 -0.00015 1.99454 A33 1.91115 0.00000 0.00000 -0.00018 -0.00018 1.91097 A34 1.87942 0.00000 0.00000 0.00008 0.00008 1.87950 A35 1.96751 0.00000 0.00000 0.00000 0.00000 1.96751 A36 1.84422 0.00000 0.00000 0.00005 0.00005 1.84427 A37 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A38 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A39 2.15596 0.00000 0.00000 -0.00012 -0.00012 2.15584 A40 1.96752 0.00000 0.00000 0.00001 0.00001 1.96753 A41 1.91106 0.00000 0.00000 -0.00005 -0.00005 1.91102 A42 1.87941 0.00000 0.00000 0.00003 0.00003 1.87944 A43 1.94890 0.00000 0.00000 0.00001 0.00001 1.94891 A44 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A45 1.84428 0.00000 0.00000 0.00001 0.00001 1.84428 A46 2.15606 0.00000 0.00000 -0.00038 -0.00038 2.15568 A47 1.87435 0.00000 0.00000 -0.00003 -0.00003 1.87432 A48 1.91618 0.00000 0.00000 -0.00003 -0.00003 1.91615 A49 1.91794 0.00000 0.00000 -0.00005 -0.00005 1.91789 A50 1.91611 0.00000 0.00000 0.00003 0.00003 1.91615 A51 1.91784 0.00000 0.00000 0.00005 0.00005 1.91789 A52 1.92088 0.00000 0.00000 0.00002 0.00002 1.92090 A53 1.05446 0.00000 0.00000 0.00098 0.00098 1.05544 A54 1.82313 0.00000 0.00000 0.00064 0.00064 1.82376 A55 1.82308 0.00000 0.00000 0.00077 0.00077 1.82386 D1 -3.02087 0.00000 0.00000 0.00007 0.00007 -3.02080 D2 -0.98655 0.00000 0.00000 0.00002 0.00002 -0.98652 D3 1.25614 0.00000 0.00000 0.00006 0.00006 1.25620 D4 1.13503 0.00000 0.00000 0.00009 0.00009 1.13512 D5 -3.11383 0.00000 0.00000 0.00004 0.00004 -3.11379 D6 -0.87115 0.00000 0.00000 0.00009 0.00009 -0.87106 D7 -0.90166 0.00000 0.00000 0.00011 0.00011 -0.90155 D8 1.13266 0.00000 0.00000 0.00006 0.00006 1.13272 D9 -2.90784 0.00000 0.00000 0.00010 0.00010 -2.90773 D10 1.13881 0.00000 0.00000 0.00005 0.00005 1.13886 D11 -1.75979 0.00000 0.00000 -0.00015 -0.00015 -1.75994 D12 2.99650 0.00000 0.00000 -0.00014 -0.00014 2.99636 D13 0.09790 0.00000 0.00000 -0.00034 -0.00034 0.09756 D14 -0.60142 0.00000 0.00000 0.00046 0.00046 -0.60096 D15 2.78317 0.00000 0.00000 0.00026 0.00026 2.78343 D16 -1.22216 0.00000 0.00000 0.00003 0.00003 -1.22213 D17 0.95869 0.00000 0.00000 0.00002 0.00002 0.95870 D18 2.95587 0.00000 0.00000 0.00002 0.00002 2.95589 D19 0.56969 0.00000 0.00000 -0.00034 -0.00034 0.56934 D20 2.75053 0.00000 0.00000 -0.00036 -0.00036 2.75017 D21 -1.53547 0.00000 0.00000 -0.00036 -0.00036 -1.53583 D22 -3.01218 0.00000 0.00000 0.00023 0.00023 -3.01195 D23 -0.83134 0.00000 0.00000 0.00022 0.00022 -0.83112 D24 1.16584 0.00000 0.00000 0.00022 0.00022 1.16606 D25 1.91084 0.00000 0.00000 -0.00070 -0.00070 1.91014 D26 -0.09842 0.00001 0.00000 -0.00037 -0.00037 -0.09879 D27 -2.69449 0.00000 0.00000 -0.00113 -0.00113 -2.69562 D28 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D29 -2.00953 -0.00001 0.00000 -0.00018 -0.00018 -2.00971 D30 1.76501 0.00000 0.00000 0.00077 0.00077 1.76578 D31 2.00994 0.00000 0.00000 -0.00023 -0.00023 2.00972 D32 0.00041 -0.00001 0.00000 -0.00042 -0.00042 -0.00001 D33 -2.50824 0.00000 0.00000 0.00054 0.00054 -2.50770 D34 -1.76648 0.00000 0.00000 0.00063 0.00063 -1.76585 D35 2.50717 0.00000 0.00000 0.00044 0.00044 2.50761 D36 -0.00148 0.00001 0.00000 0.00139 0.00139 -0.00008 D37 0.00040 0.00000 0.00000 -0.00040 -0.00040 0.00001 D38 2.90027 0.00000 0.00000 -0.00020 -0.00020 2.90007 D39 -2.89983 0.00000 0.00000 -0.00026 -0.00026 -2.90008 D40 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D41 -2.99606 0.00000 0.00000 -0.00025 -0.00025 -2.99632 D42 -1.13883 0.00000 0.00000 0.00006 0.00006 -1.13877 D43 0.60066 0.00000 0.00000 0.00020 0.00020 0.60086 D44 -0.09709 0.00000 0.00000 -0.00040 -0.00040 -0.09749 D45 1.76014 0.00000 0.00000 -0.00009 -0.00009 1.76005 D46 -2.78356 0.00000 0.00000 0.00005 0.00005 -2.78350 D47 0.98650 0.00000 0.00000 -0.00002 -0.00002 0.98648 D48 3.02081 -0.00001 0.00000 -0.00007 -0.00007 3.02074 D49 -1.25620 0.00000 0.00000 -0.00006 -0.00006 -1.25626 D50 3.11374 0.00000 0.00000 0.00000 0.00000 3.11374 D51 -1.13514 -0.00001 0.00000 -0.00004 -0.00004 -1.13519 D52 0.87104 0.00000 0.00000 -0.00004 -0.00004 0.87100 D53 -1.13274 0.00000 0.00000 -0.00004 -0.00004 -1.13278 D54 0.90156 -0.00001 0.00000 -0.00008 -0.00008 0.90148 D55 2.90774 0.00000 0.00000 -0.00008 -0.00008 2.90766 D56 -2.74984 0.00000 0.00000 0.00000 0.00000 -2.74984 D57 1.53617 0.00000 0.00000 0.00000 0.00000 1.53617 D58 -0.56895 0.00000 0.00000 -0.00009 -0.00009 -0.56904 D59 0.83088 0.00000 0.00000 0.00045 0.00045 0.83133 D60 -1.16629 0.00000 0.00000 0.00044 0.00044 -1.16585 D61 3.01177 0.00000 0.00000 0.00035 0.00035 3.01212 D62 -0.95880 0.00000 0.00000 0.00028 0.00028 -0.95852 D63 -2.95597 0.00000 0.00000 0.00027 0.00027 -2.95569 D64 1.22210 0.00000 0.00000 0.00018 0.00018 1.22228 D65 0.15719 0.00000 0.00000 0.00099 0.00099 0.15818 D66 2.23970 0.00000 0.00000 0.00100 0.00100 2.24070 D67 -1.92840 0.00000 0.00000 0.00098 0.00098 -1.92743 D68 0.09777 0.00000 0.00000 0.00103 0.00103 0.09880 D69 -1.91084 0.00000 0.00000 0.00075 0.00075 -1.91009 D70 2.69551 -0.00001 0.00000 0.00020 0.00020 2.69571 D71 -0.15694 0.00000 0.00000 -0.00125 -0.00125 -0.15818 D72 -2.23950 0.00000 0.00000 -0.00122 -0.00122 -2.24071 D73 1.92872 0.00000 0.00000 -0.00130 -0.00130 1.92742 D74 1.77083 0.00000 0.00000 0.00059 0.00059 1.77142 D75 -2.49265 0.00000 0.00000 0.00062 0.00062 -2.49203 D76 -0.42081 0.00000 0.00000 0.00070 0.00070 -0.42011 D77 -0.00035 0.00000 0.00000 0.00016 0.00016 -0.00019 D78 -2.16041 0.00000 0.00000 0.00021 0.00021 -2.16020 D79 2.08877 0.00000 0.00000 0.00020 0.00020 2.08897 D80 2.15981 0.00000 0.00000 -0.00005 -0.00005 2.15976 D81 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D82 -2.03425 0.00000 0.00000 -0.00001 -0.00001 -2.03427 D83 -2.08946 0.00000 0.00000 0.00005 0.00005 -2.08941 D84 2.03367 0.00000 0.00000 0.00009 0.00009 2.03376 D85 -0.00034 0.00000 0.00000 0.00008 0.00008 -0.00026 D86 0.45497 0.00000 0.00000 -0.00067 -0.00067 0.45430 D87 -1.26645 0.00000 0.00000 -0.00140 -0.00140 -1.26785 D88 -1.77031 0.00000 0.00000 -0.00083 -0.00083 -1.77114 D89 0.42129 0.00000 0.00000 -0.00085 -0.00085 0.42044 D90 2.49320 0.00000 0.00000 -0.00085 -0.00085 2.49235 D91 -0.45519 0.00000 0.00000 0.00075 0.00075 -0.45444 D92 1.26630 0.00000 0.00000 0.00125 0.00125 1.26756 D93 1.57576 0.00000 0.00000 0.00062 0.00062 1.57638 D94 0.48302 0.00000 0.00000 -0.00062 -0.00062 0.48239 D95 -0.48306 0.00000 0.00000 0.00066 0.00066 -0.48241 D96 -1.57581 -0.00001 0.00000 -0.00059 -0.00059 -1.57640 D97 -2.59517 0.00000 0.00000 0.00057 0.00057 -2.59460 D98 2.59527 0.00000 0.00000 -0.00068 -0.00068 2.59459 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003258 0.001800 NO RMS Displacement 0.000420 0.001200 YES Predicted change in Energy=-6.629107D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259497 0.118562 0.015918 2 6 0 0.655933 -0.550689 -1.099869 3 6 0 -2.203197 -1.947958 -0.760876 4 6 0 -2.202262 -0.540204 -0.758601 5 6 0 -1.261319 -2.610494 0.011510 6 1 0 -1.159782 -3.690578 -0.084315 7 1 0 -1.156528 1.198819 -0.076368 8 1 0 -2.767499 0.001905 -1.514260 9 1 0 -2.769167 -2.486871 -1.518269 10 8 0 1.739543 -0.099253 -0.350094 11 8 0 1.738178 -2.395088 -0.353887 12 6 0 0.655104 -1.939905 -1.102158 13 6 0 -0.814035 -2.027501 1.336516 14 1 0 0.168716 -2.432957 1.601141 15 1 0 -1.503496 -2.391204 2.111056 16 6 0 -0.813136 -0.469324 1.339077 17 1 0 0.170021 -0.065887 1.605282 18 1 0 -1.502380 -0.107380 2.114636 19 6 0 2.347239 -1.248491 0.232090 20 1 0 3.423977 -1.248780 0.017057 21 1 0 2.179804 -1.250183 1.317923 22 1 0 0.374745 -2.588418 -1.915388 23 1 0 0.376408 0.100800 -1.911005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.315545 0.000000 3 C 2.400934 3.200297 0.000000 4 C 1.386600 2.878515 1.407756 0.000000 5 C 2.729060 3.025527 1.386603 2.400946 0.000000 6 H 3.811764 3.766573 2.140836 3.386190 1.089071 7 H 1.089070 2.719071 3.386189 2.140842 3.811767 8 H 2.151541 3.492415 2.165176 1.088299 3.379523 9 H 3.379515 3.956661 1.088299 2.165177 2.151537 10 O 3.029133 1.392900 4.373975 3.987373 3.929664 11 O 3.929535 2.264851 3.987481 4.373951 3.029339 12 C 3.025405 1.389218 2.878615 3.200271 2.315734 13 C 2.558906 3.205893 2.516973 2.920401 1.515119 14 H 3.326105 3.328028 3.382354 3.843492 2.145564 15 H 3.278425 4.284935 2.988987 3.485600 2.124814 16 C 1.515123 2.848375 2.920347 2.516932 2.558888 17 H 2.145604 2.790875 3.843573 3.382402 3.326239 18 H 2.124772 3.897163 3.485317 2.988756 3.278235 19 C 3.863173 2.263086 4.709746 4.709681 3.863340 20 H 4.878990 3.065440 5.723558 5.723485 4.879170 21 H 3.923961 2.942311 4.900918 4.900870 3.924091 22 H 3.705190 2.212798 2.896355 3.489169 2.527870 23 H 2.527752 1.077271 3.489207 2.896283 3.705310 6 7 8 9 10 6 H 0.000000 7 H 4.889405 0.000000 8 H 4.273632 2.468880 0.000000 9 H 2.468858 4.273640 2.488779 0.000000 10 O 4.623239 3.185458 4.656066 5.233911 0.000000 11 O 3.185771 4.623041 5.233848 4.656218 2.295838 12 C 2.719315 3.766410 3.956597 3.492557 2.264864 13 C 2.214526 3.538740 4.007672 3.490467 3.617119 14 H 2.487424 4.214274 4.925001 4.285415 3.423593 15 H 2.574134 4.218232 4.524112 3.844877 4.672002 16 C 3.538741 2.214521 3.490433 4.007615 3.083249 17 H 4.214439 2.487400 4.285459 4.925095 2.507590 18 H 4.218064 2.574154 3.844653 4.523795 4.072472 19 C 4.285218 4.284957 5.547411 5.547518 1.424422 20 H 5.194565 5.194275 6.499501 6.499625 2.072083 21 H 4.367452 4.367238 5.836505 5.836583 2.073825 22 H 2.631038 4.479950 4.091989 3.170521 3.241722 23 H 4.480092 2.630862 3.170385 4.092056 2.081971 11 12 13 14 15 11 O 0.000000 12 C 1.392893 0.000000 13 C 3.083240 2.848363 0.000000 14 H 2.507345 2.790609 1.095546 0.000000 15 H 4.072396 3.897175 1.098886 1.748728 0.000000 16 C 3.617167 3.205927 1.558179 2.211010 2.183156 17 H 3.423833 3.328284 2.211002 2.367074 2.909221 18 H 4.672090 4.284933 2.183152 2.909389 2.283827 19 C 1.424433 2.263094 3.438061 2.832530 4.434463 20 H 2.072086 3.065445 4.506453 3.808979 5.474482 21 H 2.073834 2.942315 3.093160 2.350244 3.936711 22 H 2.081972 1.077271 3.507521 3.525988 4.447351 23 H 3.241680 2.212776 4.061183 4.335692 5.091276 16 17 18 19 20 16 C 0.000000 17 H 1.095547 0.000000 18 H 1.098887 1.748739 0.000000 19 C 3.438094 2.832752 4.434600 0.000000 20 H 4.506486 3.809189 5.474635 1.098000 0.000000 21 H 3.093199 2.350396 3.936907 1.098667 1.800061 22 H 4.061177 4.335918 5.091192 3.209018 3.850556 23 H 3.507576 3.526280 4.447355 3.208990 3.850514 21 22 23 21 H 0.000000 22 H 3.937437 0.000000 23 H 3.937431 2.689221 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 -1.193955 1.364524 0.078318 2 6 0 0.758518 0.694670 -0.970916 3 6 0 -2.109695 -0.703765 -0.726719 4 6 0 -2.109598 0.703991 -0.726638 5 6 0 -1.194153 -1.364536 0.078161 6 1 0 -1.088845 -2.444708 -0.012464 7 1 0 -1.088504 2.444697 -0.012135 8 1 0 -2.649217 1.244584 -1.501857 9 1 0 -2.649404 -1.244196 -1.501989 10 8 0 1.815876 1.147918 -0.185594 11 8 0 1.815880 -1.147920 -0.185805 12 6 0 0.758518 -0.694548 -0.971037 13 6 0 -0.792305 -0.779211 1.416629 14 1 0 0.181141 -1.183670 1.715018 15 1 0 -1.507400 -1.142115 2.167954 16 6 0 -0.792335 0.778968 1.416758 17 1 0 0.181026 1.183403 1.715462 18 1 0 -1.507640 1.141713 2.167962 19 6 0 2.404131 -0.000049 0.418647 20 1 0 3.487533 -0.000034 0.240195 21 1 0 2.200027 -0.000146 1.498189 22 1 0 0.506207 -1.344496 -1.792268 23 1 0 0.506267 1.344726 -1.792079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100684 1.0127351 0.9486751 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5328122784 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\EXO\exodioxole 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000175 -0.000026 -0.000045 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668995 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000738 0.000000152 0.000002512 2 6 -0.000005335 0.000000127 -0.000002378 3 6 0.000003419 -0.000002774 0.000005372 4 6 -0.000002095 0.000001208 -0.000000883 5 6 -0.000004605 0.000002384 -0.000001025 6 1 0.000001469 0.000000336 -0.000001539 7 1 -0.000000310 -0.000000062 -0.000001803 8 1 0.000000759 -0.000000224 -0.000000414 9 1 0.000000798 0.000000039 -0.000000627 10 8 -0.000000180 0.000005894 -0.000003329 11 8 0.000000503 -0.000007341 0.000002105 12 6 0.000001660 0.000002226 -0.000004028 13 6 0.000001043 0.000000258 -0.000001507 14 1 0.000001061 -0.000000824 0.000001898 15 1 -0.000001513 -0.000000605 -0.000000024 16 6 0.000000159 -0.000000730 0.000002162 17 1 -0.000000186 0.000001123 -0.000001156 18 1 0.000000947 0.000000285 0.000001285 19 6 0.000006177 -0.000002033 0.000002635 20 1 -0.000000346 -0.000000321 -0.000000288 21 1 -0.000001293 -0.000000500 -0.000000648 22 1 -0.000001467 0.000000280 0.000001184 23 1 -0.000001404 0.000001102 0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007341 RMS 0.000002229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006563 RMS 0.000000994 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 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03874 0.00089 0.00112 0.00219 0.00483 Eigenvalues --- 0.00515 0.01369 0.01408 0.01473 0.01492 Eigenvalues --- 0.01786 0.01989 0.02303 0.02350 0.02530 Eigenvalues --- 0.02899 0.03114 0.03309 0.03337 0.03731 Eigenvalues --- 0.04110 0.04285 0.04726 0.04990 0.05274 Eigenvalues --- 0.05289 0.05448 0.05455 0.06144 0.06463 Eigenvalues --- 0.08226 0.08331 0.08879 0.09350 0.11188 Eigenvalues --- 0.11770 0.12156 0.12718 0.15487 0.16204 Eigenvalues --- 0.16908 0.18908 0.23043 0.23913 0.25532 Eigenvalues --- 0.26021 0.27570 0.28228 0.29804 0.30385 Eigenvalues --- 0.30980 0.32066 0.33294 0.33992 0.35161 Eigenvalues --- 0.35188 0.36042 0.36146 0.38806 0.38928 Eigenvalues --- 0.40737 0.40978 0.43194 Eigenvectors required to have negative eigenvalues: R13 R1 D33 D35 D70 1 -0.56599 -0.56404 0.17211 -0.17047 -0.15047 D27 R6 D30 D34 D43 1 0.14898 0.13107 0.11712 -0.11467 0.10677 RFO step: Lambda0=4.416940078D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006826 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37575 0.00000 0.00000 0.00010 0.00010 4.37584 R2 2.62029 0.00000 0.00000 0.00000 0.00000 2.62030 R3 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R4 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R5 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R6 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R7 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R8 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R9 2.62030 -0.00001 0.00000 0.00000 0.00000 2.62029 R10 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R13 4.37610 0.00000 0.00000 -0.00017 -0.00017 4.37594 R14 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R15 2.69177 0.00001 0.00000 0.00003 0.00003 2.69180 R16 2.63219 0.00000 0.00000 0.00002 0.00002 2.63220 R17 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R18 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R19 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R20 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R21 2.94453 0.00000 0.00000 0.00000 0.00000 2.94454 R22 4.44132 0.00000 0.00000 -0.00010 -0.00010 4.44122 R23 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R24 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R25 4.44160 0.00000 0.00000 -0.00045 -0.00045 4.44116 R26 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R27 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A1 1.72739 0.00000 0.00000 -0.00004 -0.00004 1.72735 A2 1.73924 0.00000 0.00000 0.00000 0.00000 1.73923 A3 1.63582 0.00000 0.00000 -0.00003 -0.00003 1.63579 A4 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A5 2.09875 0.00000 0.00000 0.00002 0.00002 2.09877 A6 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A7 1.86552 0.00000 0.00000 0.00005 0.00005 1.86556 A8 1.86432 0.00000 0.00000 -0.00001 -0.00001 1.86430 A9 1.54419 0.00000 0.00000 -0.00004 -0.00004 1.54415 A10 1.90228 0.00000 0.00000 -0.00001 -0.00001 1.90228 A11 1.99452 0.00000 0.00000 -0.00001 -0.00001 1.99452 A12 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A13 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A14 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A15 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A16 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A17 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A18 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A19 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A20 1.72733 0.00000 0.00000 0.00002 0.00002 1.72734 A21 2.09881 0.00000 0.00000 -0.00003 -0.00003 2.09877 A22 1.73931 0.00000 0.00000 -0.00006 -0.00006 1.73926 A23 2.01643 0.00000 0.00000 0.00000 0.00000 2.01643 A24 1.63568 0.00000 0.00000 0.00009 0.00009 1.63576 A25 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86545 A26 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A27 1.86427 0.00000 0.00000 0.00001 0.00001 1.86428 A28 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A29 2.21855 0.00000 0.00000 -0.00001 -0.00001 2.21853 A30 1.86556 0.00000 0.00000 0.00001 0.00001 1.86556 A31 1.54414 0.00000 0.00000 0.00001 0.00001 1.54414 A32 1.99454 0.00000 0.00000 -0.00001 -0.00001 1.99452 A33 1.91097 0.00000 0.00000 0.00003 0.00003 1.91100 A34 1.87950 0.00000 0.00000 -0.00004 -0.00004 1.87946 A35 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A36 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A37 1.94892 0.00000 0.00000 0.00000 0.00000 1.94892 A38 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A39 2.15584 0.00000 0.00000 -0.00015 -0.00015 2.15568 A40 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A41 1.91102 0.00000 0.00000 -0.00002 -0.00002 1.91100 A42 1.87944 0.00000 0.00000 0.00003 0.00003 1.87947 A43 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A44 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A45 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A46 2.15568 0.00000 0.00000 0.00002 0.00002 2.15570 A47 1.87432 0.00000 0.00000 -0.00001 -0.00001 1.87432 A48 1.91615 0.00000 0.00000 -0.00001 -0.00001 1.91615 A49 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A50 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A51 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A52 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A53 1.05544 0.00000 0.00000 0.00008 0.00008 1.05552 A54 1.82376 0.00000 0.00000 0.00018 0.00018 1.82394 A55 1.82386 0.00000 0.00000 0.00010 0.00010 1.82396 D1 -3.02080 0.00000 0.00000 -0.00001 -0.00001 -3.02081 D2 -0.98652 0.00000 0.00000 0.00000 0.00000 -0.98652 D3 1.25620 0.00000 0.00000 0.00001 0.00001 1.25621 D4 1.13512 0.00000 0.00000 0.00002 0.00002 1.13514 D5 -3.11379 0.00000 0.00000 0.00003 0.00003 -3.11377 D6 -0.87106 0.00000 0.00000 0.00003 0.00003 -0.87103 D7 -0.90155 0.00000 0.00000 0.00000 0.00000 -0.90155 D8 1.13272 0.00000 0.00000 0.00001 0.00001 1.13274 D9 -2.90773 0.00000 0.00000 0.00002 0.00002 -2.90772 D10 1.13886 0.00000 0.00000 -0.00002 -0.00002 1.13884 D11 -1.75994 0.00000 0.00000 0.00001 0.00001 -1.75993 D12 2.99636 0.00000 0.00000 -0.00005 -0.00005 2.99631 D13 0.09756 0.00000 0.00000 -0.00002 -0.00002 0.09754 D14 -0.60096 0.00000 0.00000 0.00003 0.00003 -0.60093 D15 2.78343 0.00000 0.00000 0.00006 0.00006 2.78349 D16 -1.22213 0.00000 0.00000 -0.00006 -0.00006 -1.22219 D17 0.95870 0.00000 0.00000 -0.00007 -0.00007 0.95863 D18 2.95589 0.00000 0.00000 -0.00008 -0.00008 2.95581 D19 0.56934 0.00000 0.00000 -0.00012 -0.00012 0.56922 D20 2.75017 0.00000 0.00000 -0.00013 -0.00013 2.75005 D21 -1.53583 0.00000 0.00000 -0.00013 -0.00013 -1.53596 D22 -3.01195 0.00000 0.00000 -0.00005 -0.00005 -3.01200 D23 -0.83112 0.00000 0.00000 -0.00006 -0.00006 -0.83118 D24 1.16606 0.00000 0.00000 -0.00007 -0.00007 1.16600 D25 1.91014 0.00000 0.00000 -0.00012 -0.00012 1.91002 D26 -0.09879 0.00000 0.00000 -0.00013 -0.00013 -0.09892 D27 -2.69562 0.00000 0.00000 -0.00015 -0.00015 -2.69577 D28 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D29 -2.00971 0.00000 0.00000 -0.00002 -0.00002 -2.00973 D30 1.76578 0.00000 0.00000 0.00001 0.00001 1.76579 D31 2.00972 0.00000 0.00000 0.00004 0.00004 2.00976 D32 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D33 -2.50770 0.00000 0.00000 0.00006 0.00006 -2.50764 D34 -1.76585 0.00000 0.00000 0.00006 0.00006 -1.76580 D35 2.50761 0.00000 0.00000 0.00004 0.00004 2.50765 D36 -0.00008 0.00000 0.00000 0.00007 0.00007 -0.00001 D37 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D38 2.90007 0.00000 0.00000 -0.00004 -0.00004 2.90002 D39 -2.90008 0.00000 0.00000 0.00005 0.00005 -2.90003 D40 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D41 -2.99632 0.00000 0.00000 0.00001 0.00001 -2.99630 D42 -1.13877 0.00000 0.00000 -0.00004 -0.00004 -1.13881 D43 0.60086 0.00000 0.00000 0.00006 0.00006 0.60092 D44 -0.09749 0.00000 0.00000 -0.00004 -0.00004 -0.09754 D45 1.76005 0.00000 0.00000 -0.00010 -0.00010 1.75996 D46 -2.78350 0.00000 0.00000 0.00001 0.00001 -2.78349 D47 0.98648 0.00000 0.00000 0.00002 0.00002 0.98650 D48 3.02074 0.00000 0.00000 0.00004 0.00004 3.02078 D49 -1.25626 0.00000 0.00000 0.00003 0.00003 -1.25623 D50 3.11374 0.00000 0.00000 0.00001 0.00001 3.11375 D51 -1.13519 0.00000 0.00000 0.00003 0.00003 -1.13515 D52 0.87100 0.00000 0.00000 0.00002 0.00002 0.87102 D53 -1.13278 0.00000 0.00000 0.00003 0.00003 -1.13275 D54 0.90148 0.00000 0.00000 0.00005 0.00005 0.90153 D55 2.90766 0.00000 0.00000 0.00004 0.00004 2.90770 D56 -2.74984 0.00000 0.00000 -0.00018 -0.00018 -2.75002 D57 1.53617 0.00000 0.00000 -0.00019 -0.00019 1.53598 D58 -0.56904 0.00000 0.00000 -0.00016 -0.00016 -0.56920 D59 0.83133 0.00000 0.00000 -0.00013 -0.00013 0.83119 D60 -1.16585 0.00000 0.00000 -0.00014 -0.00014 -1.16599 D61 3.01212 0.00000 0.00000 -0.00011 -0.00011 3.01202 D62 -0.95852 0.00000 0.00000 -0.00012 -0.00012 -0.95863 D63 -2.95569 0.00000 0.00000 -0.00012 -0.00012 -2.95581 D64 1.22228 0.00000 0.00000 -0.00009 -0.00009 1.22219 D65 0.15818 0.00000 0.00000 0.00018 0.00018 0.15836 D66 2.24070 0.00000 0.00000 0.00018 0.00018 2.24088 D67 -1.92743 0.00000 0.00000 0.00019 0.00019 -1.92723 D68 0.09880 0.00000 0.00000 0.00008 0.00008 0.09889 D69 -1.91009 0.00000 0.00000 0.00006 0.00006 -1.91003 D70 2.69571 0.00000 0.00000 0.00006 0.00006 2.69577 D71 -0.15818 0.00000 0.00000 -0.00016 -0.00016 -0.15834 D72 -2.24071 0.00000 0.00000 -0.00015 -0.00015 -2.24087 D73 1.92742 0.00000 0.00000 -0.00017 -0.00017 1.92725 D74 1.77142 0.00000 0.00000 -0.00015 -0.00015 1.77127 D75 -2.49203 0.00000 0.00000 -0.00017 -0.00017 -2.49220 D76 -0.42011 0.00000 0.00000 -0.00018 -0.00018 -0.42028 D77 -0.00019 0.00000 0.00000 0.00017 0.00017 -0.00002 D78 -2.16020 0.00000 0.00000 0.00020 0.00020 -2.16000 D79 2.08897 0.00000 0.00000 0.00020 0.00020 2.08917 D80 2.15976 0.00000 0.00000 0.00021 0.00021 2.15998 D81 -0.00025 0.00000 0.00000 0.00024 0.00024 -0.00001 D82 -2.03427 0.00000 0.00000 0.00024 0.00024 -2.03402 D83 -2.08941 0.00000 0.00000 0.00022 0.00022 -2.08919 D84 2.03376 0.00000 0.00000 0.00025 0.00025 2.03400 D85 -0.00026 0.00000 0.00000 0.00025 0.00025 -0.00001 D86 0.45430 0.00000 0.00000 0.00010 0.00010 0.45440 D87 -1.26785 0.00000 0.00000 0.00007 0.00007 -1.26778 D88 -1.77114 0.00000 0.00000 -0.00010 -0.00010 -1.77124 D89 0.42044 0.00000 0.00000 -0.00012 -0.00012 0.42031 D90 2.49235 0.00000 0.00000 -0.00012 -0.00012 2.49223 D91 -0.45444 0.00000 0.00000 0.00002 0.00002 -0.45442 D92 1.26756 0.00000 0.00000 0.00019 0.00019 1.26775 D93 1.57638 0.00000 0.00000 0.00007 0.00007 1.57645 D94 0.48239 0.00000 0.00000 -0.00006 -0.00006 0.48233 D95 -0.48241 0.00000 0.00000 0.00008 0.00008 -0.48232 D96 -1.57640 0.00000 0.00000 -0.00005 -0.00005 -1.57644 D97 -2.59460 0.00000 0.00000 0.00007 0.00007 -2.59453 D98 2.59459 0.00000 0.00000 -0.00006 -0.00006 2.59453 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000330 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-1.652989D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3155 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5151 -DE/DX = 0.0 ! ! R5 R(2,10) 1.3929 -DE/DX = 0.0 ! ! R6 R(2,12) 1.3892 -DE/DX = 0.0 ! ! R7 R(2,23) 1.0773 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4078 -DE/DX = 0.0 ! ! R9 R(3,5) 1.3866 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0883 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0883 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0891 -DE/DX = 0.0 ! ! R13 R(5,12) 2.3157 -DE/DX = 0.0 ! ! R14 R(5,13) 1.5151 -DE/DX = 0.0 ! ! R15 R(10,19) 1.4244 -DE/DX = 0.0 ! ! R16 R(11,12) 1.3929 -DE/DX = 0.0 ! ! R17 R(11,19) 1.4244 -DE/DX = 0.0 ! ! R18 R(12,22) 1.0773 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R21 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R22 R(14,21) 2.3502 -DE/DX = 0.0 ! ! R23 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R24 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R25 R(17,21) 2.3504 -DE/DX = 0.0 ! ! R26 R(19,20) 1.098 -DE/DX = 0.0 ! ! R27 R(19,21) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 98.972 -DE/DX = 0.0 ! ! A2 A(2,1,7) 99.6508 -DE/DX = 0.0 ! ! A3 A(2,1,16) 93.7253 -DE/DX = 0.0 ! ! A4 A(4,1,7) 119.2224 -DE/DX = 0.0 ! ! A5 A(4,1,16) 120.2494 -DE/DX = 0.0 ! ! A6 A(7,1,16) 115.5323 -DE/DX = 0.0 ! ! A7 A(1,2,10) 106.8862 -DE/DX = 0.0 ! ! A8 A(1,2,12) 106.8176 -DE/DX = 0.0 ! ! A9 A(1,2,23) 88.4755 -DE/DX = 0.0 ! ! A10 A(10,2,12) 108.9927 -DE/DX = 0.0 ! ! A11 A(10,2,23) 114.2778 -DE/DX = 0.0 ! ! A12 A(12,2,23) 127.1111 -DE/DX = 0.0 ! ! A13 A(4,3,5) 118.4545 -DE/DX = 0.0 ! ! A14 A(4,3,9) 119.7791 -DE/DX = 0.0 ! ! A15 A(5,3,9) 120.2856 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4537 -DE/DX = 0.0 ! ! A17 A(1,4,8) 120.2862 -DE/DX = 0.0 ! ! A18 A(3,4,8) 119.7791 -DE/DX = 0.0 ! ! A19 A(3,5,6) 119.2216 -DE/DX = 0.0 ! ! A20 A(3,5,12) 98.9685 -DE/DX = 0.0 ! ! A21 A(3,5,13) 120.2527 -DE/DX = 0.0 ! ! A22 A(6,5,12) 99.6552 -DE/DX = 0.0 ! ! A23 A(6,5,13) 115.5331 -DE/DX = 0.0 ! ! A24 A(12,5,13) 93.7174 -DE/DX = 0.0 ! ! A25 A(2,10,19) 106.8828 -DE/DX = 0.0 ! ! A26 A(12,11,19) 106.8831 -DE/DX = 0.0 ! ! A27 A(2,12,5) 106.8149 -DE/DX = 0.0 ! ! A28 A(2,12,11) 108.9923 -DE/DX = 0.0 ! ! A29 A(2,12,22) 127.1134 -DE/DX = 0.0 ! ! A30 A(5,12,11) 106.8885 -DE/DX = 0.0 ! ! A31 A(5,12,22) 88.4724 -DE/DX = 0.0 ! ! A32 A(11,12,22) 114.2785 -DE/DX = 0.0 ! ! A33 A(5,13,14) 109.4905 -DE/DX = 0.0 ! ! A34 A(5,13,15) 107.6874 -DE/DX = 0.0 ! ! A35 A(5,13,16) 112.7301 -DE/DX = 0.0 ! ! A36 A(14,13,15) 105.6688 -DE/DX = 0.0 ! ! A37 A(14,13,16) 111.6651 -DE/DX = 0.0 ! ! A38 A(15,13,16) 109.2796 -DE/DX = 0.0 ! ! A39 A(13,14,21) 123.5203 -DE/DX = 0.0 ! ! A40 A(1,16,13) 112.7311 -DE/DX = 0.0 ! ! A41 A(1,16,17) 109.4933 -DE/DX = 0.0 ! ! A42 A(1,16,18) 107.6839 -DE/DX = 0.0 ! ! A43 A(13,16,17) 111.6643 -DE/DX = 0.0 ! ! A44 A(13,16,18) 109.2792 -DE/DX = 0.0 ! ! A45 A(17,16,18) 105.6696 -DE/DX = 0.0 ! ! A46 A(16,17,21) 123.5114 -DE/DX = 0.0 ! ! A47 A(10,19,11) 107.3908 -DE/DX = 0.0 ! ! A48 A(10,19,20) 109.7876 -DE/DX = 0.0 ! ! A49 A(10,19,21) 109.8871 -DE/DX = 0.0 ! ! A50 A(11,19,20) 109.7871 -DE/DX = 0.0 ! ! A51 A(11,19,21) 109.8871 -DE/DX = 0.0 ! ! A52 A(20,19,21) 110.0597 -DE/DX = 0.0 ! ! A53 A(14,21,17) 60.4722 -DE/DX = 0.0 ! ! A54 A(14,21,19) 104.494 -DE/DX = 0.0 ! ! A55 A(17,21,19) 104.4993 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) -173.079 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -56.5237 -DE/DX = 0.0 ! ! D3 D(4,1,2,23) 71.9752 -DE/DX = 0.0 ! ! D4 D(7,1,2,10) 65.0377 -DE/DX = 0.0 ! ! D5 D(7,1,2,12) -178.4071 -DE/DX = 0.0 ! ! D6 D(7,1,2,23) -49.9082 -DE/DX = 0.0 ! ! D7 D(16,1,2,10) -51.6551 -DE/DX = 0.0 ! ! D8 D(16,1,2,12) 64.9002 -DE/DX = 0.0 ! ! D9 D(16,1,2,23) -166.6009 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 65.2519 -DE/DX = 0.0 ! ! D11 D(2,1,4,8) -100.8369 -DE/DX = 0.0 ! ! D12 D(7,1,4,3) 171.6787 -DE/DX = 0.0 ! ! D13 D(7,1,4,8) 5.5898 -DE/DX = 0.0 ! ! D14 D(16,1,4,3) -34.4324 -DE/DX = 0.0 ! ! D15 D(16,1,4,8) 159.4788 -DE/DX = 0.0 ! ! D16 D(2,1,16,13) -70.0227 -DE/DX = 0.0 ! ! D17 D(2,1,16,17) 54.9297 -DE/DX = 0.0 ! ! D18 D(2,1,16,18) 169.3599 -DE/DX = 0.0 ! ! D19 D(4,1,16,13) 32.6209 -DE/DX = 0.0 ! ! D20 D(4,1,16,17) 157.5733 -DE/DX = 0.0 ! ! D21 D(4,1,16,18) -87.9965 -DE/DX = 0.0 ! ! D22 D(7,1,16,13) -172.5721 -DE/DX = 0.0 ! ! D23 D(7,1,16,17) -47.6198 -DE/DX = 0.0 ! ! D24 D(7,1,16,18) 66.8105 -DE/DX = 0.0 ! ! D25 D(1,2,10,19) 109.4431 -DE/DX = 0.0 ! ! D26 D(12,2,10,19) -5.6602 -DE/DX = 0.0 ! ! D27 D(23,2,10,19) -154.4479 -DE/DX = 0.0 ! ! D28 D(1,2,12,5) 0.0006 -DE/DX = 0.0 ! ! D29 D(1,2,12,11) -115.1481 -DE/DX = 0.0 ! ! D30 D(1,2,12,22) 101.1718 -DE/DX = 0.0 ! ! D31 D(10,2,12,5) 115.1482 -DE/DX = 0.0 ! ! D32 D(10,2,12,11) -0.0005 -DE/DX = 0.0 ! ! D33 D(10,2,12,22) -143.6806 -DE/DX = 0.0 ! ! D34 D(23,2,12,5) -101.1759 -DE/DX = 0.0 ! ! D35 D(23,2,12,11) 143.6754 -DE/DX = 0.0 ! ! D36 D(23,2,12,22) -0.0047 -DE/DX = 0.0 ! ! D37 D(5,3,4,1) 0.0003 -DE/DX = 0.0 ! ! D38 D(5,3,4,8) 166.1616 -DE/DX = 0.0 ! ! D39 D(9,3,4,1) -166.1624 -DE/DX = 0.0 ! ! D40 D(9,3,4,8) -0.0011 -DE/DX = 0.0 ! ! D41 D(4,3,5,6) -171.6763 -DE/DX = 0.0 ! ! D42 D(4,3,5,12) -65.2468 -DE/DX = 0.0 ! ! D43 D(4,3,5,13) 34.4267 -DE/DX = 0.0 ! ! D44 D(9,3,5,6) -5.5859 -DE/DX = 0.0 ! ! D45 D(9,3,5,12) 100.8436 -DE/DX = 0.0 ! ! D46 D(9,3,5,13) -159.4829 -DE/DX = 0.0 ! ! D47 D(3,5,12,2) 56.5214 -DE/DX = 0.0 ! ! D48 D(3,5,12,11) 173.0759 -DE/DX = 0.0 ! ! D49 D(3,5,12,22) -71.9783 -DE/DX = 0.0 ! ! D50 D(6,5,12,2) 178.4041 -DE/DX = 0.0 ! ! D51 D(6,5,12,11) -65.0414 -DE/DX = 0.0 ! ! D52 D(6,5,12,22) 49.9044 -DE/DX = 0.0 ! ! D53 D(13,5,12,2) -64.9035 -DE/DX = 0.0 ! ! D54 D(13,5,12,11) 51.651 -DE/DX = 0.0 ! ! D55 D(13,5,12,22) 166.5969 -DE/DX = 0.0 ! ! D56 D(3,5,13,14) -157.5543 -DE/DX = 0.0 ! ! D57 D(3,5,13,15) 88.016 -DE/DX = 0.0 ! ! D58 D(3,5,13,16) -32.6037 -DE/DX = 0.0 ! ! D59 D(6,5,13,14) 47.6314 -DE/DX = 0.0 ! ! D60 D(6,5,13,15) -66.7983 -DE/DX = 0.0 ! ! D61 D(6,5,13,16) 172.582 -DE/DX = 0.0 ! ! D62 D(12,5,13,14) -54.9191 -DE/DX = 0.0 ! ! D63 D(12,5,13,15) -169.3488 -DE/DX = 0.0 ! ! D64 D(12,5,13,16) 70.0315 -DE/DX = 0.0 ! ! D65 D(2,10,19,11) 9.0629 -DE/DX = 0.0 ! ! D66 D(2,10,19,20) 128.3828 -DE/DX = 0.0 ! ! D67 D(2,10,19,21) -110.4334 -DE/DX = 0.0 ! ! D68 D(19,11,12,2) 5.6609 -DE/DX = 0.0 ! ! D69 D(19,11,12,5) -109.4402 -DE/DX = 0.0 ! ! D70 D(19,11,12,22) 154.453 -DE/DX = 0.0 ! ! D71 D(12,11,19,10) -9.0633 -DE/DX = 0.0 ! ! D72 D(12,11,19,20) -128.3835 -DE/DX = 0.0 ! ! D73 D(12,11,19,21) 110.433 -DE/DX = 0.0 ! ! D74 D(5,13,14,21) 101.495 -DE/DX = 0.0 ! ! D75 D(15,13,14,21) -142.7827 -DE/DX = 0.0 ! ! D76 D(16,13,14,21) -24.0703 -DE/DX = 0.0 ! ! D77 D(5,13,16,1) -0.0107 -DE/DX = 0.0 ! ! D78 D(5,13,16,17) -123.7705 -DE/DX = 0.0 ! ! D79 D(5,13,16,18) 119.6891 -DE/DX = 0.0 ! ! D80 D(14,13,16,1) 123.7454 -DE/DX = 0.0 ! ! D81 D(14,13,16,17) -0.0144 -DE/DX = 0.0 ! ! D82 D(14,13,16,18) -116.5549 -DE/DX = 0.0 ! ! D83 D(15,13,16,1) -119.7145 -DE/DX = 0.0 ! ! D84 D(15,13,16,17) 116.5257 -DE/DX = 0.0 ! ! D85 D(15,13,16,18) -0.0147 -DE/DX = 0.0 ! ! D86 D(13,14,21,17) 26.0294 -DE/DX = 0.0 ! ! D87 D(13,14,21,19) -72.6426 -DE/DX = 0.0 ! ! D88 D(1,16,17,21) -101.4787 -DE/DX = 0.0 ! ! D89 D(13,16,17,21) 24.0893 -DE/DX = 0.0 ! ! D90 D(18,16,17,21) 142.8013 -DE/DX = 0.0 ! ! D91 D(16,17,21,14) -26.0375 -DE/DX = 0.0 ! ! D92 D(16,17,21,19) 72.6256 -DE/DX = 0.0 ! ! D93 D(10,19,21,14) 90.3201 -DE/DX = 0.0 ! ! D94 D(10,19,21,17) 27.639 -DE/DX = 0.0 ! ! D95 D(11,19,21,14) -27.6399 -DE/DX = 0.0 ! ! D96 D(11,19,21,17) -90.321 -DE/DX = 0.0 ! ! D97 D(20,19,21,14) -148.6596 -DE/DX = 0.0 ! ! D98 D(20,19,21,17) 148.6593 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259497 0.118562 0.015918 2 6 0 0.655933 -0.550689 -1.099869 3 6 0 -2.203197 -1.947958 -0.760876 4 6 0 -2.202262 -0.540204 -0.758601 5 6 0 -1.261319 -2.610494 0.011510 6 1 0 -1.159782 -3.690578 -0.084315 7 1 0 -1.156528 1.198819 -0.076368 8 1 0 -2.767499 0.001905 -1.514260 9 1 0 -2.769167 -2.486871 -1.518269 10 8 0 1.739543 -0.099253 -0.350094 11 8 0 1.738178 -2.395088 -0.353887 12 6 0 0.655104 -1.939905 -1.102158 13 6 0 -0.814035 -2.027501 1.336516 14 1 0 0.168716 -2.432957 1.601141 15 1 0 -1.503496 -2.391204 2.111056 16 6 0 -0.813136 -0.469324 1.339077 17 1 0 0.170021 -0.065887 1.605282 18 1 0 -1.502380 -0.107380 2.114636 19 6 0 2.347239 -1.248491 0.232090 20 1 0 3.423977 -1.248780 0.017057 21 1 0 2.179804 -1.250183 1.317923 22 1 0 0.374745 -2.588418 -1.915388 23 1 0 0.376408 0.100800 -1.911005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.315545 0.000000 3 C 2.400934 3.200297 0.000000 4 C 1.386600 2.878515 1.407756 0.000000 5 C 2.729060 3.025527 1.386603 2.400946 0.000000 6 H 3.811764 3.766573 2.140836 3.386190 1.089071 7 H 1.089070 2.719071 3.386189 2.140842 3.811767 8 H 2.151541 3.492415 2.165176 1.088299 3.379523 9 H 3.379515 3.956661 1.088299 2.165177 2.151537 10 O 3.029133 1.392900 4.373975 3.987373 3.929664 11 O 3.929535 2.264851 3.987481 4.373951 3.029339 12 C 3.025405 1.389218 2.878615 3.200271 2.315734 13 C 2.558906 3.205893 2.516973 2.920401 1.515119 14 H 3.326105 3.328028 3.382354 3.843492 2.145564 15 H 3.278425 4.284935 2.988987 3.485600 2.124814 16 C 1.515123 2.848375 2.920347 2.516932 2.558888 17 H 2.145604 2.790875 3.843573 3.382402 3.326239 18 H 2.124772 3.897163 3.485317 2.988756 3.278235 19 C 3.863173 2.263086 4.709746 4.709681 3.863340 20 H 4.878990 3.065440 5.723558 5.723485 4.879170 21 H 3.923961 2.942311 4.900918 4.900870 3.924091 22 H 3.705190 2.212798 2.896355 3.489169 2.527870 23 H 2.527752 1.077271 3.489207 2.896283 3.705310 6 7 8 9 10 6 H 0.000000 7 H 4.889405 0.000000 8 H 4.273632 2.468880 0.000000 9 H 2.468858 4.273640 2.488779 0.000000 10 O 4.623239 3.185458 4.656066 5.233911 0.000000 11 O 3.185771 4.623041 5.233848 4.656218 2.295838 12 C 2.719315 3.766410 3.956597 3.492557 2.264864 13 C 2.214526 3.538740 4.007672 3.490467 3.617119 14 H 2.487424 4.214274 4.925001 4.285415 3.423593 15 H 2.574134 4.218232 4.524112 3.844877 4.672002 16 C 3.538741 2.214521 3.490433 4.007615 3.083249 17 H 4.214439 2.487400 4.285459 4.925095 2.507590 18 H 4.218064 2.574154 3.844653 4.523795 4.072472 19 C 4.285218 4.284957 5.547411 5.547518 1.424422 20 H 5.194565 5.194275 6.499501 6.499625 2.072083 21 H 4.367452 4.367238 5.836505 5.836583 2.073825 22 H 2.631038 4.479950 4.091989 3.170521 3.241722 23 H 4.480092 2.630862 3.170385 4.092056 2.081971 11 12 13 14 15 11 O 0.000000 12 C 1.392893 0.000000 13 C 3.083240 2.848363 0.000000 14 H 2.507345 2.790609 1.095546 0.000000 15 H 4.072396 3.897175 1.098886 1.748728 0.000000 16 C 3.617167 3.205927 1.558179 2.211010 2.183156 17 H 3.423833 3.328284 2.211002 2.367074 2.909221 18 H 4.672090 4.284933 2.183152 2.909389 2.283827 19 C 1.424433 2.263094 3.438061 2.832530 4.434463 20 H 2.072086 3.065445 4.506453 3.808979 5.474482 21 H 2.073834 2.942315 3.093160 2.350244 3.936711 22 H 2.081972 1.077271 3.507521 3.525988 4.447351 23 H 3.241680 2.212776 4.061183 4.335692 5.091276 16 17 18 19 20 16 C 0.000000 17 H 1.095547 0.000000 18 H 1.098887 1.748739 0.000000 19 C 3.438094 2.832752 4.434600 0.000000 20 H 4.506486 3.809189 5.474635 1.098000 0.000000 21 H 3.093199 2.350396 3.936907 1.098667 1.800061 22 H 4.061177 4.335918 5.091192 3.209018 3.850556 23 H 3.507576 3.526280 4.447355 3.208990 3.850514 21 22 23 21 H 0.000000 22 H 3.937437 0.000000 23 H 3.937431 2.689221 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 -1.193955 1.364524 0.078318 2 6 0 0.758518 0.694670 -0.970916 3 6 0 -2.109695 -0.703765 -0.726719 4 6 0 -2.109598 0.703991 -0.726638 5 6 0 -1.194153 -1.364536 0.078161 6 1 0 -1.088845 -2.444708 -0.012464 7 1 0 -1.088504 2.444697 -0.012135 8 1 0 -2.649217 1.244584 -1.501857 9 1 0 -2.649404 -1.244196 -1.501989 10 8 0 1.815876 1.147918 -0.185594 11 8 0 1.815880 -1.147920 -0.185805 12 6 0 0.758518 -0.694548 -0.971037 13 6 0 -0.792305 -0.779211 1.416629 14 1 0 0.181141 -1.183670 1.715018 15 1 0 -1.507400 -1.142115 2.167954 16 6 0 -0.792335 0.778968 1.416758 17 1 0 0.181026 1.183403 1.715462 18 1 0 -1.507640 1.141713 2.167962 19 6 0 2.404131 -0.000049 0.418647 20 1 0 3.487533 -0.000034 0.240195 21 1 0 2.200027 -0.000146 1.498189 22 1 0 0.506207 -1.344496 -1.792268 23 1 0 0.506267 1.344726 -1.792079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100684 1.0127351 0.9486751 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47798 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57935 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00793 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09209 1.09920 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36727 1.37045 1.39833 1.42706 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52642 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95824 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04159 2.08890 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16021 2.23012 2.25488 Alpha virt. eigenvalues -- 2.26202 2.27990 2.29194 2.30960 2.31855 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52226 2.54538 2.59890 2.62741 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76594 2.80389 2.86687 2.87995 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13120 4.00624 4.10577 4.12766 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37017 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64965 4.87451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999280 0.109659 -0.043943 0.553411 -0.022711 0.000137 2 C 0.109659 4.923718 -0.022830 -0.016902 -0.006324 0.001099 3 C -0.043943 -0.022830 4.906199 0.509922 0.553440 -0.042415 4 C 0.553411 -0.016902 0.509922 4.906257 -0.043943 0.007379 5 C -0.022711 -0.006324 0.553440 -0.043943 4.999248 0.361913 6 H 0.000137 0.001099 -0.042415 0.007379 0.361913 0.613634 7 H 0.361914 -0.008904 0.007379 -0.042416 0.000137 -0.000004 8 H -0.052128 0.000631 -0.051750 0.367131 0.006077 -0.000145 9 H 0.006077 -0.000074 0.367130 -0.051752 -0.052126 -0.007995 10 O -0.010798 0.230646 0.000474 0.000580 -0.000388 -0.000011 11 O -0.000389 -0.039178 0.000580 0.000474 -0.010793 0.000523 12 C -0.006324 0.490229 -0.016885 -0.022837 0.109642 -0.008899 13 C -0.033021 -0.014418 -0.023519 -0.031232 0.374479 -0.051200 14 H 0.001388 0.000553 0.003492 0.001074 -0.033820 -0.000665 15 H 0.002385 0.000341 -0.005861 0.001687 -0.039431 -0.000657 16 C 0.374474 -0.004124 -0.031230 -0.023518 -0.033025 0.005215 17 H -0.033813 -0.010503 0.001073 0.003493 0.001390 -0.000156 18 H -0.039437 0.002064 0.001689 -0.005865 0.002383 -0.000112 19 C 0.000261 -0.058176 -0.000126 -0.000126 0.000261 -0.000038 20 H -0.000074 0.003982 0.000006 0.000006 -0.000074 0.000000 21 H 0.000714 0.004888 -0.000062 -0.000062 0.000714 0.000009 22 H 0.001041 -0.042178 -0.004214 0.002106 -0.018621 -0.000379 23 H -0.018630 0.381032 0.002106 -0.004215 0.001041 -0.000034 7 8 9 10 11 12 1 C 0.361914 -0.052128 0.006077 -0.010798 -0.000389 -0.006324 2 C -0.008904 0.000631 -0.000074 0.230646 -0.039178 0.490229 3 C 0.007379 -0.051750 0.367130 0.000474 0.000580 -0.016885 4 C -0.042416 0.367131 -0.051752 0.000580 0.000474 -0.022837 5 C 0.000137 0.006077 -0.052126 -0.000388 -0.010793 0.109642 6 H -0.000004 -0.000145 -0.007995 -0.000011 0.000523 -0.008899 7 H 0.613633 -0.007995 -0.000145 0.000524 -0.000011 0.001100 8 H -0.007995 0.624220 -0.007408 -0.000014 0.000001 -0.000074 9 H -0.000145 -0.007408 0.624220 0.000001 -0.000014 0.000631 10 O 0.000524 -0.000014 0.000001 8.190569 -0.042486 -0.039176 11 O -0.000011 0.000001 -0.000014 -0.042486 8.190555 0.230652 12 C 0.001100 -0.000074 0.000631 -0.039176 0.230652 4.923711 13 C 0.005215 -0.000156 0.005698 0.000320 -0.004501 -0.004115 14 H -0.000156 0.000017 -0.000199 0.000124 0.013084 -0.010513 15 H -0.000112 -0.000001 -0.000050 -0.000028 0.000029 0.002064 16 C -0.051200 0.005698 -0.000156 -0.004495 0.000321 -0.014422 17 H -0.000667 -0.000199 0.000017 0.013075 0.000124 0.000553 18 H -0.000656 -0.000050 -0.000001 0.000029 -0.000028 0.000341 19 C -0.000038 0.000000 0.000000 0.255657 0.255654 -0.058175 20 H 0.000000 0.000000 0.000000 -0.035474 -0.035473 0.003983 21 H 0.000009 0.000000 0.000000 -0.050943 -0.050941 0.004887 22 H -0.000034 0.000020 0.000298 0.002500 -0.036732 0.381029 23 H -0.000381 0.000298 0.000020 -0.036733 0.002500 -0.042178 13 14 15 16 17 18 1 C -0.033021 0.001388 0.002385 0.374474 -0.033813 -0.039437 2 C -0.014418 0.000553 0.000341 -0.004124 -0.010503 0.002064 3 C -0.023519 0.003492 -0.005861 -0.031230 0.001073 0.001689 4 C -0.031232 0.001074 0.001687 -0.023518 0.003493 -0.005865 5 C 0.374479 -0.033820 -0.039431 -0.033025 0.001390 0.002383 6 H -0.051200 -0.000665 -0.000657 0.005215 -0.000156 -0.000112 7 H 0.005215 -0.000156 -0.000112 -0.051200 -0.000667 -0.000656 8 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 9 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 10 O 0.000320 0.000124 -0.000028 -0.004495 0.013075 0.000029 11 O -0.004501 0.013084 0.000029 0.000321 0.000124 -0.000028 12 C -0.004115 -0.010513 0.002064 -0.014422 0.000553 0.000341 13 C 5.060591 0.352743 0.375819 0.333678 -0.027676 -0.034060 14 H 0.352743 0.605949 -0.042571 -0.027674 -0.012412 0.004405 15 H 0.375819 -0.042571 0.602096 -0.034061 0.004404 -0.012447 16 C 0.333678 -0.027674 -0.034061 5.060582 0.352750 0.375820 17 H -0.027676 -0.012412 0.004404 0.352750 0.605939 -0.042567 18 H -0.034060 0.004405 -0.012447 0.375820 -0.042567 0.602093 19 C -0.000448 -0.000292 -0.000014 -0.000448 -0.000291 -0.000014 20 H 0.000065 0.000259 -0.000002 0.000065 0.000259 -0.000002 21 H 0.000523 -0.001805 0.000088 0.000521 -0.001802 0.000088 22 H 0.000460 0.000522 -0.000059 0.000286 -0.000050 0.000003 23 H 0.000286 -0.000050 0.000003 0.000461 0.000522 -0.000059 19 20 21 22 23 1 C 0.000261 -0.000074 0.000714 0.001041 -0.018630 2 C -0.058176 0.003982 0.004888 -0.042178 0.381032 3 C -0.000126 0.000006 -0.000062 -0.004214 0.002106 4 C -0.000126 0.000006 -0.000062 0.002106 -0.004215 5 C 0.000261 -0.000074 0.000714 -0.018621 0.001041 6 H -0.000038 0.000000 0.000009 -0.000379 -0.000034 7 H -0.000038 0.000000 0.000009 -0.000034 -0.000381 8 H 0.000000 0.000000 0.000000 0.000020 0.000298 9 H 0.000000 0.000000 0.000000 0.000298 0.000020 10 O 0.255657 -0.035474 -0.050943 0.002500 -0.036733 11 O 0.255654 -0.035473 -0.050941 -0.036732 0.002500 12 C -0.058175 0.003983 0.004887 0.381029 -0.042178 13 C -0.000448 0.000065 0.000523 0.000460 0.000286 14 H -0.000292 0.000259 -0.001805 0.000522 -0.000050 15 H -0.000014 -0.000002 0.000088 -0.000059 0.000003 16 C -0.000448 0.000065 0.000521 0.000286 0.000461 17 H -0.000291 0.000259 -0.001802 -0.000050 0.000522 18 H -0.000014 -0.000002 0.000088 0.000003 -0.000059 19 C 4.669059 0.366223 0.360624 0.005649 0.005649 20 H 0.366223 0.618312 -0.072755 0.000081 0.000081 21 H 0.360624 -0.072755 0.665533 -0.000394 -0.000394 22 H 0.005649 0.000081 -0.000394 0.540691 -0.000191 23 H 0.005649 0.000081 -0.000394 -0.000191 0.540701 Mulliken charges: 1 1 C -0.149474 2 C 0.074769 3 C -0.110655 4 C -0.110653 5 C -0.149466 6 H 0.122801 7 H 0.122807 8 H 0.115826 9 H 0.115828 10 O -0.473955 11 O -0.473952 12 C 0.074776 13 C -0.285533 14 H 0.146544 15 H 0.146376 16 C -0.285519 17 H 0.146535 18 H 0.146380 19 C 0.199150 20 H 0.150530 21 H 0.140556 22 H 0.168164 23 H 0.168164 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026667 2 C 0.242933 3 C 0.005173 4 C 0.005173 5 C -0.026665 10 O -0.473955 11 O -0.473952 12 C 0.242940 13 C 0.007387 16 C 0.007397 19 C 0.490237 Electronic spatial extent (au): = 1462.8833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2911 Y= 0.0000 Z= -0.2504 Tot= 0.3840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0616 YY= -66.2574 ZZ= -61.0979 XY= 0.0000 XZ= 2.5921 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5893 YY= -1.7851 ZZ= 3.3744 XY= 0.0000 XZ= 2.5921 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3323 YYY= 0.0010 ZZZ= -4.5896 XYY= -4.5857 XXY= -0.0010 XXZ= 2.3230 XZZ= 4.2928 YZZ= -0.0003 YYZ= -4.6297 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3588 YYYY= -454.0206 ZZZZ= -400.8076 XXXY= -0.0007 XXXZ= 25.2447 YYYX= 0.0016 YYYZ= -0.0007 ZZZX= -1.4216 ZZZY= 0.0016 XXYY= -270.3079 XXZZ= -230.4609 YYZZ= -137.0168 XXYZ= -0.0015 YYXZ= 2.4750 ZZXY= 0.0006 N-N= 6.505328122784D+02 E-N=-2.466034166542D+03 KE= 4.958567532896D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RB3LYP|6-31G(d)|C9H12O2|XZ9215|23-J an-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,-1.2594965978 ,0.118562446,0.0159183057|C,0.6559325747,-0.5506888715,-1.0998692739|C ,-2.2031971327,-1.9479577314,-0.7608760171|C,-2.2022616607,-0.54020394 32,-0.7586014251|C,-1.2613192818,-2.6104936574,0.0115095498|H,-1.15978 1809,-3.6905783561,-0.0843146865|H,-1.1565277743,1.1988192852,-0.07636 76054|H,-2.7674989618,0.0019045502,-1.5142602475|H,-2.7691671581,-2.48 68711277,-1.5182693707|O,1.7395433094,-0.0992530163,-0.3500936533|O,1. 7381777821,-2.3950878589,-0.3538871356|C,0.6551039798,-1.9399048672,-1 .1021580825|C,-0.8140348255,-2.0275007306,1.3365156041|H,0.1687155825, -2.4329573361,1.6011408792|H,-1.5034960363,-2.3912044969,2.1110559716| C,-0.8131361884,-0.4693241679,1.3390769865|H,0.170020873,-0.0658873942 ,1.6052817512|H,-1.5023804851,-0.1073804204,2.1146356489|C,2.347238739 5,-1.2484907215,0.2320902956|H,3.4239767855,-1.2487795186,0.0170570944 |H,2.179804393,-1.250183244,1.317922911|H,0.3747454399,-2.5884175037,- 1.915387818|H,0.3764081123,0.1007996723,-1.9110046826||Version=EM64W-G 09RevD.01|State=1-A|HF=-500.488669|RMSD=7.096e-009|RMSF=2.229e-006|Dip ole=0.1111447,0.0001057,-0.102356|Quadrupole=-1.0469567,-1.3271331,2.3 740898,-0.0033461,2.0476396,-0.0073451|PG=C01 [X(C9H12O2)]||@ THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN. Job cpu time: 0 days 1 hours 15 minutes 47.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 12:53:59 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\computaional year 3\exercise 2\EXO\exodioxole 631Gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2594965978,0.118562446,0.0159183057 C,0,0.6559325747,-0.5506888715,-1.0998692739 C,0,-2.2031971327,-1.9479577314,-0.7608760171 C,0,-2.2022616607,-0.5402039432,-0.7586014251 C,0,-1.2613192818,-2.6104936574,0.0115095498 H,0,-1.159781809,-3.6905783561,-0.0843146865 H,0,-1.1565277743,1.1988192852,-0.0763676054 H,0,-2.7674989618,0.0019045502,-1.5142602475 H,0,-2.7691671581,-2.4868711277,-1.5182693707 O,0,1.7395433094,-0.0992530163,-0.3500936533 O,0,1.7381777821,-2.3950878589,-0.3538871356 C,0,0.6551039798,-1.9399048672,-1.1021580825 C,0,-0.8140348255,-2.0275007306,1.3365156041 H,0,0.1687155825,-2.4329573361,1.6011408792 H,0,-1.5034960363,-2.3912044969,2.1110559716 C,0,-0.8131361884,-0.4693241679,1.3390769865 H,0,0.170020873,-0.0658873942,1.6052817512 H,0,-1.5023804851,-0.1073804204,2.1146356489 C,0,2.3472387395,-1.2484907215,0.2320902956 H,0,3.4239767855,-1.2487795186,0.0170570944 H,0,2.179804393,-1.250183244,1.317922911 H,0,0.3747454399,-2.5884175037,-1.915387818 H,0,0.3764081123,0.1007996723,-1.9110046826 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3155 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.5151 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.3929 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.3892 calculate D2E/DX2 analytically ! ! R7 R(2,23) 1.0773 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4078 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.3866 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0883 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0891 calculate D2E/DX2 analytically ! ! R13 R(5,12) 2.3157 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.5151 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.4244 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.4244 calculate D2E/DX2 analytically ! ! R18 R(12,22) 1.0773 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0955 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.5582 calculate D2E/DX2 analytically ! ! R22 R(14,21) 2.3502 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.0955 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.0989 calculate D2E/DX2 analytically ! ! R25 R(17,21) 2.3504 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.098 calculate D2E/DX2 analytically ! ! R27 R(19,21) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 98.972 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 99.6508 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 93.7253 calculate D2E/DX2 analytically ! ! A4 A(4,1,7) 119.2224 calculate D2E/DX2 analytically ! ! A5 A(4,1,16) 120.2494 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 115.5323 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 106.8862 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 106.8176 calculate D2E/DX2 analytically ! ! A9 A(1,2,23) 88.4755 calculate D2E/DX2 analytically ! ! A10 A(10,2,12) 108.9927 calculate D2E/DX2 analytically ! ! A11 A(10,2,23) 114.2778 calculate D2E/DX2 analytically ! ! A12 A(12,2,23) 127.1111 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 118.4545 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 119.7791 calculate D2E/DX2 analytically ! ! A15 A(5,3,9) 120.2856 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4537 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 120.2862 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 119.7791 calculate D2E/DX2 analytically ! ! A19 A(3,5,6) 119.2216 calculate D2E/DX2 analytically ! ! A20 A(3,5,12) 98.9685 calculate D2E/DX2 analytically ! ! A21 A(3,5,13) 120.2527 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 99.6552 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 115.5331 calculate D2E/DX2 analytically ! ! A24 A(12,5,13) 93.7174 calculate D2E/DX2 analytically ! ! A25 A(2,10,19) 106.8828 calculate D2E/DX2 analytically ! ! A26 A(12,11,19) 106.8831 calculate D2E/DX2 analytically ! ! A27 A(2,12,5) 106.8149 calculate D2E/DX2 analytically ! ! A28 A(2,12,11) 108.9923 calculate D2E/DX2 analytically ! ! A29 A(2,12,22) 127.1134 calculate D2E/DX2 analytically ! ! A30 A(5,12,11) 106.8885 calculate D2E/DX2 analytically ! ! A31 A(5,12,22) 88.4724 calculate D2E/DX2 analytically ! ! A32 A(11,12,22) 114.2785 calculate D2E/DX2 analytically ! ! A33 A(5,13,14) 109.4905 calculate D2E/DX2 analytically ! ! A34 A(5,13,15) 107.6874 calculate D2E/DX2 analytically ! ! A35 A(5,13,16) 112.7301 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 105.6688 calculate D2E/DX2 analytically ! ! A37 A(14,13,16) 111.6651 calculate D2E/DX2 analytically ! ! A38 A(15,13,16) 109.2796 calculate D2E/DX2 analytically ! ! A39 A(13,14,21) 123.5203 calculate D2E/DX2 analytically ! ! A40 A(1,16,13) 112.7311 calculate D2E/DX2 analytically ! ! A41 A(1,16,17) 109.4933 calculate D2E/DX2 analytically ! ! A42 A(1,16,18) 107.6839 calculate D2E/DX2 analytically ! ! A43 A(13,16,17) 111.6643 calculate D2E/DX2 analytically ! ! A44 A(13,16,18) 109.2792 calculate D2E/DX2 analytically ! ! A45 A(17,16,18) 105.6696 calculate D2E/DX2 analytically ! ! A46 A(16,17,21) 123.5114 calculate D2E/DX2 analytically ! ! A47 A(10,19,11) 107.3908 calculate D2E/DX2 analytically ! ! A48 A(10,19,20) 109.7876 calculate D2E/DX2 analytically ! ! A49 A(10,19,21) 109.8871 calculate D2E/DX2 analytically ! ! A50 A(11,19,20) 109.7871 calculate D2E/DX2 analytically ! ! A51 A(11,19,21) 109.8871 calculate D2E/DX2 analytically ! ! A52 A(20,19,21) 110.0597 calculate D2E/DX2 analytically ! ! A53 A(14,21,17) 60.4722 calculate D2E/DX2 analytically ! ! A54 A(14,21,19) 104.494 calculate D2E/DX2 analytically ! ! A55 A(17,21,19) 104.4993 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,10) -173.079 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -56.5237 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,23) 71.9752 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,10) 65.0377 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,12) -178.4071 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,23) -49.9082 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,10) -51.6551 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,12) 64.9002 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,23) -166.6009 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 65.2519 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,8) -100.8369 calculate D2E/DX2 analytically ! ! D12 D(7,1,4,3) 171.6787 calculate D2E/DX2 analytically ! ! D13 D(7,1,4,8) 5.5898 calculate D2E/DX2 analytically ! ! D14 D(16,1,4,3) -34.4324 calculate D2E/DX2 analytically ! ! D15 D(16,1,4,8) 159.4788 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,13) -70.0227 calculate D2E/DX2 analytically ! ! D17 D(2,1,16,17) 54.9297 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,18) 169.3599 calculate D2E/DX2 analytically ! ! D19 D(4,1,16,13) 32.6209 calculate D2E/DX2 analytically ! ! D20 D(4,1,16,17) 157.5733 calculate D2E/DX2 analytically ! ! D21 D(4,1,16,18) -87.9965 calculate D2E/DX2 analytically ! ! D22 D(7,1,16,13) -172.5721 calculate D2E/DX2 analytically ! ! D23 D(7,1,16,17) -47.6198 calculate D2E/DX2 analytically ! ! D24 D(7,1,16,18) 66.8105 calculate D2E/DX2 analytically ! ! D25 D(1,2,10,19) 109.4431 calculate D2E/DX2 analytically ! ! D26 D(12,2,10,19) -5.6602 calculate D2E/DX2 analytically ! ! D27 D(23,2,10,19) -154.4479 calculate D2E/DX2 analytically ! ! D28 D(1,2,12,5) 0.0006 calculate D2E/DX2 analytically ! ! D29 D(1,2,12,11) -115.1481 calculate D2E/DX2 analytically ! ! D30 D(1,2,12,22) 101.1718 calculate D2E/DX2 analytically ! ! D31 D(10,2,12,5) 115.1482 calculate D2E/DX2 analytically ! ! D32 D(10,2,12,11) -0.0005 calculate D2E/DX2 analytically ! ! D33 D(10,2,12,22) -143.6806 calculate D2E/DX2 analytically ! ! D34 D(23,2,12,5) -101.1759 calculate D2E/DX2 analytically ! ! D35 D(23,2,12,11) 143.6754 calculate D2E/DX2 analytically ! ! D36 D(23,2,12,22) -0.0047 calculate D2E/DX2 analytically ! ! D37 D(5,3,4,1) 0.0003 calculate D2E/DX2 analytically ! ! D38 D(5,3,4,8) 166.1616 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,1) -166.1624 calculate D2E/DX2 analytically ! ! D40 D(9,3,4,8) -0.0011 calculate D2E/DX2 analytically ! ! D41 D(4,3,5,6) -171.6763 calculate D2E/DX2 analytically ! ! D42 D(4,3,5,12) -65.2468 calculate D2E/DX2 analytically ! ! D43 D(4,3,5,13) 34.4267 calculate D2E/DX2 analytically ! ! D44 D(9,3,5,6) -5.5859 calculate D2E/DX2 analytically ! ! D45 D(9,3,5,12) 100.8436 calculate D2E/DX2 analytically ! ! D46 D(9,3,5,13) -159.4829 calculate D2E/DX2 analytically ! ! D47 D(3,5,12,2) 56.5214 calculate D2E/DX2 analytically ! ! D48 D(3,5,12,11) 173.0759 calculate D2E/DX2 analytically ! ! D49 D(3,5,12,22) -71.9783 calculate D2E/DX2 analytically ! ! D50 D(6,5,12,2) 178.4041 calculate D2E/DX2 analytically ! ! D51 D(6,5,12,11) -65.0414 calculate D2E/DX2 analytically ! ! D52 D(6,5,12,22) 49.9044 calculate D2E/DX2 analytically ! ! D53 D(13,5,12,2) -64.9035 calculate D2E/DX2 analytically ! ! D54 D(13,5,12,11) 51.651 calculate D2E/DX2 analytically ! ! D55 D(13,5,12,22) 166.5969 calculate D2E/DX2 analytically ! ! D56 D(3,5,13,14) -157.5543 calculate D2E/DX2 analytically ! ! D57 D(3,5,13,15) 88.016 calculate D2E/DX2 analytically ! ! D58 D(3,5,13,16) -32.6037 calculate D2E/DX2 analytically ! ! D59 D(6,5,13,14) 47.6314 calculate D2E/DX2 analytically ! ! D60 D(6,5,13,15) -66.7983 calculate D2E/DX2 analytically ! ! D61 D(6,5,13,16) 172.582 calculate D2E/DX2 analytically ! ! D62 D(12,5,13,14) -54.9191 calculate D2E/DX2 analytically ! ! D63 D(12,5,13,15) -169.3488 calculate D2E/DX2 analytically ! ! D64 D(12,5,13,16) 70.0315 calculate D2E/DX2 analytically ! ! D65 D(2,10,19,11) 9.0629 calculate D2E/DX2 analytically ! ! D66 D(2,10,19,20) 128.3828 calculate D2E/DX2 analytically ! ! D67 D(2,10,19,21) -110.4334 calculate D2E/DX2 analytically ! ! D68 D(19,11,12,2) 5.6609 calculate D2E/DX2 analytically ! ! D69 D(19,11,12,5) -109.4402 calculate D2E/DX2 analytically ! ! D70 D(19,11,12,22) 154.453 calculate D2E/DX2 analytically ! ! D71 D(12,11,19,10) -9.0633 calculate D2E/DX2 analytically ! ! D72 D(12,11,19,20) -128.3835 calculate D2E/DX2 analytically ! ! D73 D(12,11,19,21) 110.433 calculate D2E/DX2 analytically ! ! D74 D(5,13,14,21) 101.495 calculate D2E/DX2 analytically ! ! D75 D(15,13,14,21) -142.7827 calculate D2E/DX2 analytically ! ! D76 D(16,13,14,21) -24.0703 calculate D2E/DX2 analytically ! ! D77 D(5,13,16,1) -0.0107 calculate D2E/DX2 analytically ! ! D78 D(5,13,16,17) -123.7705 calculate D2E/DX2 analytically ! ! D79 D(5,13,16,18) 119.6891 calculate D2E/DX2 analytically ! ! D80 D(14,13,16,1) 123.7454 calculate D2E/DX2 analytically ! ! D81 D(14,13,16,17) -0.0144 calculate D2E/DX2 analytically ! ! D82 D(14,13,16,18) -116.5549 calculate D2E/DX2 analytically ! ! D83 D(15,13,16,1) -119.7145 calculate D2E/DX2 analytically ! ! D84 D(15,13,16,17) 116.5257 calculate D2E/DX2 analytically ! ! D85 D(15,13,16,18) -0.0147 calculate D2E/DX2 analytically ! ! D86 D(13,14,21,17) 26.0294 calculate D2E/DX2 analytically ! ! D87 D(13,14,21,19) -72.6426 calculate D2E/DX2 analytically ! ! D88 D(1,16,17,21) -101.4787 calculate D2E/DX2 analytically ! ! D89 D(13,16,17,21) 24.0893 calculate D2E/DX2 analytically ! ! D90 D(18,16,17,21) 142.8013 calculate D2E/DX2 analytically ! ! D91 D(16,17,21,14) -26.0375 calculate D2E/DX2 analytically ! ! D92 D(16,17,21,19) 72.6256 calculate D2E/DX2 analytically ! ! D93 D(10,19,21,14) 90.3201 calculate D2E/DX2 analytically ! ! D94 D(10,19,21,17) 27.639 calculate D2E/DX2 analytically ! ! D95 D(11,19,21,14) -27.6399 calculate D2E/DX2 analytically ! ! D96 D(11,19,21,17) -90.321 calculate D2E/DX2 analytically ! ! D97 D(20,19,21,14) -148.6596 calculate D2E/DX2 analytically ! ! D98 D(20,19,21,17) 148.6593 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 -1.259497 0.118562 0.015918 2 6 0 0.655933 -0.550689 -1.099869 3 6 0 -2.203197 -1.947958 -0.760876 4 6 0 -2.202262 -0.540204 -0.758601 5 6 0 -1.261319 -2.610494 0.011510 6 1 0 -1.159782 -3.690578 -0.084315 7 1 0 -1.156528 1.198819 -0.076368 8 1 0 -2.767499 0.001905 -1.514260 9 1 0 -2.769167 -2.486871 -1.518269 10 8 0 1.739543 -0.099253 -0.350094 11 8 0 1.738178 -2.395088 -0.353887 12 6 0 0.655104 -1.939905 -1.102158 13 6 0 -0.814035 -2.027501 1.336516 14 1 0 0.168716 -2.432957 1.601141 15 1 0 -1.503496 -2.391204 2.111056 16 6 0 -0.813136 -0.469324 1.339077 17 1 0 0.170021 -0.065887 1.605282 18 1 0 -1.502380 -0.107380 2.114636 19 6 0 2.347239 -1.248491 0.232090 20 1 0 3.423977 -1.248780 0.017057 21 1 0 2.179804 -1.250183 1.317923 22 1 0 0.374745 -2.588418 -1.915388 23 1 0 0.376408 0.100800 -1.911005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.315545 0.000000 3 C 2.400934 3.200297 0.000000 4 C 1.386600 2.878515 1.407756 0.000000 5 C 2.729060 3.025527 1.386603 2.400946 0.000000 6 H 3.811764 3.766573 2.140836 3.386190 1.089071 7 H 1.089070 2.719071 3.386189 2.140842 3.811767 8 H 2.151541 3.492415 2.165176 1.088299 3.379523 9 H 3.379515 3.956661 1.088299 2.165177 2.151537 10 O 3.029133 1.392900 4.373975 3.987373 3.929664 11 O 3.929535 2.264851 3.987481 4.373951 3.029339 12 C 3.025405 1.389218 2.878615 3.200271 2.315734 13 C 2.558906 3.205893 2.516973 2.920401 1.515119 14 H 3.326105 3.328028 3.382354 3.843492 2.145564 15 H 3.278425 4.284935 2.988987 3.485600 2.124814 16 C 1.515123 2.848375 2.920347 2.516932 2.558888 17 H 2.145604 2.790875 3.843573 3.382402 3.326239 18 H 2.124772 3.897163 3.485317 2.988756 3.278235 19 C 3.863173 2.263086 4.709746 4.709681 3.863340 20 H 4.878990 3.065440 5.723558 5.723485 4.879170 21 H 3.923961 2.942311 4.900918 4.900870 3.924091 22 H 3.705190 2.212798 2.896355 3.489169 2.527870 23 H 2.527752 1.077271 3.489207 2.896283 3.705310 6 7 8 9 10 6 H 0.000000 7 H 4.889405 0.000000 8 H 4.273632 2.468880 0.000000 9 H 2.468858 4.273640 2.488779 0.000000 10 O 4.623239 3.185458 4.656066 5.233911 0.000000 11 O 3.185771 4.623041 5.233848 4.656218 2.295838 12 C 2.719315 3.766410 3.956597 3.492557 2.264864 13 C 2.214526 3.538740 4.007672 3.490467 3.617119 14 H 2.487424 4.214274 4.925001 4.285415 3.423593 15 H 2.574134 4.218232 4.524112 3.844877 4.672002 16 C 3.538741 2.214521 3.490433 4.007615 3.083249 17 H 4.214439 2.487400 4.285459 4.925095 2.507590 18 H 4.218064 2.574154 3.844653 4.523795 4.072472 19 C 4.285218 4.284957 5.547411 5.547518 1.424422 20 H 5.194565 5.194275 6.499501 6.499625 2.072083 21 H 4.367452 4.367238 5.836505 5.836583 2.073825 22 H 2.631038 4.479950 4.091989 3.170521 3.241722 23 H 4.480092 2.630862 3.170385 4.092056 2.081971 11 12 13 14 15 11 O 0.000000 12 C 1.392893 0.000000 13 C 3.083240 2.848363 0.000000 14 H 2.507345 2.790609 1.095546 0.000000 15 H 4.072396 3.897175 1.098886 1.748728 0.000000 16 C 3.617167 3.205927 1.558179 2.211010 2.183156 17 H 3.423833 3.328284 2.211002 2.367074 2.909221 18 H 4.672090 4.284933 2.183152 2.909389 2.283827 19 C 1.424433 2.263094 3.438061 2.832530 4.434463 20 H 2.072086 3.065445 4.506453 3.808979 5.474482 21 H 2.073834 2.942315 3.093160 2.350244 3.936711 22 H 2.081972 1.077271 3.507521 3.525988 4.447351 23 H 3.241680 2.212776 4.061183 4.335692 5.091276 16 17 18 19 20 16 C 0.000000 17 H 1.095547 0.000000 18 H 1.098887 1.748739 0.000000 19 C 3.438094 2.832752 4.434600 0.000000 20 H 4.506486 3.809189 5.474635 1.098000 0.000000 21 H 3.093199 2.350396 3.936907 1.098667 1.800061 22 H 4.061177 4.335918 5.091192 3.209018 3.850556 23 H 3.507576 3.526280 4.447355 3.208990 3.850514 21 22 23 21 H 0.000000 22 H 3.937437 0.000000 23 H 3.937431 2.689221 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 -1.193955 1.364524 0.078318 2 6 0 0.758518 0.694670 -0.970916 3 6 0 -2.109695 -0.703765 -0.726719 4 6 0 -2.109598 0.703991 -0.726638 5 6 0 -1.194153 -1.364536 0.078161 6 1 0 -1.088845 -2.444708 -0.012464 7 1 0 -1.088504 2.444697 -0.012135 8 1 0 -2.649217 1.244584 -1.501857 9 1 0 -2.649404 -1.244196 -1.501989 10 8 0 1.815876 1.147918 -0.185594 11 8 0 1.815880 -1.147920 -0.185805 12 6 0 0.758518 -0.694548 -0.971037 13 6 0 -0.792305 -0.779211 1.416629 14 1 0 0.181141 -1.183670 1.715018 15 1 0 -1.507400 -1.142115 2.167954 16 6 0 -0.792335 0.778968 1.416758 17 1 0 0.181026 1.183403 1.715462 18 1 0 -1.507640 1.141713 2.167962 19 6 0 2.404131 -0.000049 0.418647 20 1 0 3.487533 -0.000034 0.240195 21 1 0 2.200027 -0.000146 1.498189 22 1 0 0.506207 -1.344496 -1.792268 23 1 0 0.506267 1.344726 -1.792079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100684 1.0127351 0.9486751 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5328122784 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\EXO\exodioxole 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668995 A.U. after 1 cycles NFock= 1 Conv=0.76D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.96D-13 9.68D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.62D-16 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47798 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57935 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00793 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09209 1.09920 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36727 1.37045 1.39833 1.42706 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52642 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04159 2.08890 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16021 2.23012 2.25488 Alpha virt. eigenvalues -- 2.26202 2.27990 2.29194 2.30960 2.31855 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52226 2.54538 2.59890 2.62741 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76594 2.80389 2.86687 2.87995 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13120 4.00624 4.10577 4.12766 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37017 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64965 4.87451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999281 0.109659 -0.043943 0.553411 -0.022711 0.000137 2 C 0.109659 4.923720 -0.022830 -0.016902 -0.006324 0.001099 3 C -0.043943 -0.022830 4.906198 0.509922 0.553440 -0.042415 4 C 0.553411 -0.016902 0.509922 4.906256 -0.043943 0.007379 5 C -0.022711 -0.006324 0.553440 -0.043943 4.999247 0.361913 6 H 0.000137 0.001099 -0.042415 0.007379 0.361913 0.613635 7 H 0.361914 -0.008904 0.007379 -0.042416 0.000137 -0.000004 8 H -0.052128 0.000631 -0.051750 0.367131 0.006077 -0.000145 9 H 0.006077 -0.000074 0.367130 -0.051752 -0.052126 -0.007995 10 O -0.010798 0.230646 0.000474 0.000580 -0.000388 -0.000011 11 O -0.000389 -0.039178 0.000580 0.000474 -0.010793 0.000523 12 C -0.006324 0.490229 -0.016885 -0.022837 0.109642 -0.008899 13 C -0.033021 -0.014418 -0.023519 -0.031232 0.374479 -0.051201 14 H 0.001388 0.000553 0.003492 0.001074 -0.033820 -0.000665 15 H 0.002385 0.000341 -0.005861 0.001687 -0.039431 -0.000657 16 C 0.374474 -0.004124 -0.031230 -0.023518 -0.033025 0.005215 17 H -0.033813 -0.010503 0.001073 0.003493 0.001390 -0.000156 18 H -0.039437 0.002064 0.001689 -0.005865 0.002383 -0.000112 19 C 0.000261 -0.058176 -0.000126 -0.000126 0.000261 -0.000038 20 H -0.000074 0.003982 0.000006 0.000006 -0.000074 0.000000 21 H 0.000714 0.004888 -0.000062 -0.000062 0.000714 0.000009 22 H 0.001041 -0.042178 -0.004214 0.002106 -0.018621 -0.000379 23 H -0.018630 0.381032 0.002106 -0.004215 0.001041 -0.000034 7 8 9 10 11 12 1 C 0.361914 -0.052128 0.006077 -0.010798 -0.000389 -0.006324 2 C -0.008904 0.000631 -0.000074 0.230646 -0.039178 0.490229 3 C 0.007379 -0.051750 0.367130 0.000474 0.000580 -0.016885 4 C -0.042416 0.367131 -0.051752 0.000580 0.000474 -0.022837 5 C 0.000137 0.006077 -0.052126 -0.000388 -0.010793 0.109642 6 H -0.000004 -0.000145 -0.007995 -0.000011 0.000523 -0.008899 7 H 0.613633 -0.007995 -0.000145 0.000524 -0.000011 0.001100 8 H -0.007995 0.624220 -0.007408 -0.000014 0.000001 -0.000074 9 H -0.000145 -0.007408 0.624220 0.000001 -0.000014 0.000631 10 O 0.000524 -0.000014 0.000001 8.190570 -0.042486 -0.039176 11 O -0.000011 0.000001 -0.000014 -0.042486 8.190555 0.230652 12 C 0.001100 -0.000074 0.000631 -0.039176 0.230652 4.923710 13 C 0.005215 -0.000156 0.005698 0.000320 -0.004501 -0.004115 14 H -0.000156 0.000017 -0.000199 0.000124 0.013084 -0.010513 15 H -0.000112 -0.000001 -0.000050 -0.000028 0.000029 0.002064 16 C -0.051200 0.005698 -0.000156 -0.004495 0.000321 -0.014422 17 H -0.000667 -0.000199 0.000017 0.013075 0.000124 0.000553 18 H -0.000656 -0.000050 -0.000001 0.000029 -0.000028 0.000341 19 C -0.000038 0.000000 0.000000 0.255657 0.255654 -0.058175 20 H 0.000000 0.000000 0.000000 -0.035474 -0.035473 0.003983 21 H 0.000009 0.000000 0.000000 -0.050943 -0.050941 0.004887 22 H -0.000034 0.000020 0.000298 0.002500 -0.036732 0.381029 23 H -0.000381 0.000298 0.000020 -0.036733 0.002500 -0.042178 13 14 15 16 17 18 1 C -0.033021 0.001388 0.002385 0.374474 -0.033813 -0.039437 2 C -0.014418 0.000553 0.000341 -0.004124 -0.010503 0.002064 3 C -0.023519 0.003492 -0.005861 -0.031230 0.001073 0.001689 4 C -0.031232 0.001074 0.001687 -0.023518 0.003493 -0.005865 5 C 0.374479 -0.033820 -0.039431 -0.033025 0.001390 0.002383 6 H -0.051201 -0.000665 -0.000657 0.005215 -0.000156 -0.000112 7 H 0.005215 -0.000156 -0.000112 -0.051200 -0.000667 -0.000656 8 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 9 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 10 O 0.000320 0.000124 -0.000028 -0.004495 0.013075 0.000029 11 O -0.004501 0.013084 0.000029 0.000321 0.000124 -0.000028 12 C -0.004115 -0.010513 0.002064 -0.014422 0.000553 0.000341 13 C 5.060590 0.352743 0.375819 0.333679 -0.027676 -0.034060 14 H 0.352743 0.605950 -0.042571 -0.027674 -0.012412 0.004405 15 H 0.375819 -0.042571 0.602096 -0.034061 0.004404 -0.012447 16 C 0.333679 -0.027674 -0.034061 5.060582 0.352750 0.375820 17 H -0.027676 -0.012412 0.004404 0.352750 0.605939 -0.042567 18 H -0.034060 0.004405 -0.012447 0.375820 -0.042567 0.602093 19 C -0.000448 -0.000292 -0.000014 -0.000448 -0.000291 -0.000014 20 H 0.000065 0.000259 -0.000002 0.000065 0.000259 -0.000002 21 H 0.000523 -0.001805 0.000088 0.000521 -0.001802 0.000088 22 H 0.000460 0.000522 -0.000059 0.000286 -0.000050 0.000003 23 H 0.000286 -0.000050 0.000003 0.000461 0.000522 -0.000059 19 20 21 22 23 1 C 0.000261 -0.000074 0.000714 0.001041 -0.018630 2 C -0.058176 0.003982 0.004888 -0.042178 0.381032 3 C -0.000126 0.000006 -0.000062 -0.004214 0.002106 4 C -0.000126 0.000006 -0.000062 0.002106 -0.004215 5 C 0.000261 -0.000074 0.000714 -0.018621 0.001041 6 H -0.000038 0.000000 0.000009 -0.000379 -0.000034 7 H -0.000038 0.000000 0.000009 -0.000034 -0.000381 8 H 0.000000 0.000000 0.000000 0.000020 0.000298 9 H 0.000000 0.000000 0.000000 0.000298 0.000020 10 O 0.255657 -0.035474 -0.050943 0.002500 -0.036733 11 O 0.255654 -0.035473 -0.050941 -0.036732 0.002500 12 C -0.058175 0.003983 0.004887 0.381029 -0.042178 13 C -0.000448 0.000065 0.000523 0.000460 0.000286 14 H -0.000292 0.000259 -0.001805 0.000522 -0.000050 15 H -0.000014 -0.000002 0.000088 -0.000059 0.000003 16 C -0.000448 0.000065 0.000521 0.000286 0.000461 17 H -0.000291 0.000259 -0.001802 -0.000050 0.000522 18 H -0.000014 -0.000002 0.000088 0.000003 -0.000059 19 C 4.669058 0.366223 0.360624 0.005649 0.005649 20 H 0.366223 0.618312 -0.072755 0.000081 0.000081 21 H 0.360624 -0.072755 0.665533 -0.000394 -0.000394 22 H 0.005649 0.000081 -0.000394 0.540691 -0.000191 23 H 0.005649 0.000081 -0.000394 -0.000191 0.540700 Mulliken charges: 1 1 C -0.149475 2 C 0.074767 3 C -0.110654 4 C -0.110652 5 C -0.149465 6 H 0.122801 7 H 0.122807 8 H 0.115826 9 H 0.115827 10 O -0.473955 11 O -0.473952 12 C 0.074776 13 C -0.285532 14 H 0.146544 15 H 0.146375 16 C -0.285519 17 H 0.146535 18 H 0.146380 19 C 0.199151 20 H 0.150530 21 H 0.140556 22 H 0.168164 23 H 0.168164 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026669 2 C 0.242932 3 C 0.005174 4 C 0.005174 5 C -0.026664 10 O -0.473955 11 O -0.473952 12 C 0.242940 13 C 0.007387 16 C 0.007397 19 C 0.490237 APT charges: 1 1 C 0.123537 2 C 0.345718 3 C -0.099148 4 C -0.099229 5 C 0.123490 6 H -0.027094 7 H -0.027087 8 H 0.001912 9 H 0.001911 10 O -0.678474 11 O -0.678529 12 C 0.345752 13 C 0.068939 14 H -0.021292 15 H -0.041895 16 C 0.068945 17 H -0.021298 18 H -0.041895 19 C 0.788449 20 H -0.078359 21 H -0.070693 22 H 0.008172 23 H 0.008167 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.096450 2 C 0.353885 3 C -0.097237 4 C -0.097317 5 C 0.096396 10 O -0.678474 11 O -0.678529 12 C 0.353924 13 C 0.005753 16 C 0.005752 19 C 0.639398 Electronic spatial extent (au): = 1462.8833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2911 Y= 0.0000 Z= -0.2504 Tot= 0.3840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0616 YY= -66.2574 ZZ= -61.0979 XY= 0.0000 XZ= 2.5921 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5893 YY= -1.7851 ZZ= 3.3744 XY= 0.0000 XZ= 2.5921 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3323 YYY= 0.0010 ZZZ= -4.5896 XYY= -4.5857 XXY= -0.0010 XXZ= 2.3230 XZZ= 4.2928 YZZ= -0.0003 YYZ= -4.6297 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3587 YYYY= -454.0206 ZZZZ= -400.8076 XXXY= -0.0007 XXXZ= 25.2447 YYYX= 0.0016 YYYZ= -0.0007 ZZZX= -1.4216 ZZZY= 0.0016 XXYY= -270.3079 XXZZ= -230.4609 YYZZ= -137.0169 XXYZ= -0.0015 YYXZ= 2.4750 ZZXY= 0.0006 N-N= 6.505328122784D+02 E-N=-2.466034163060D+03 KE= 4.958567513353D+02 Exact polarizability: 121.187 0.000 96.577 6.402 -0.001 86.090 Approx polarizability: 204.010 -0.004 180.118 8.213 0.001 127.240 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 --- -528.8000 -6.6345 -0.0005 -0.0002 0.0003 1.1440 Low frequencies --- 12.4545 98.5190 123.2528 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6088857 5.1133916 9.0127771 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 -- -528.7999 98.5143 123.2493 Red. masses -- 6.9480 4.2689 2.4722 Frc consts -- 1.1447 0.0244 0.0221 IR Inten -- 0.4121 0.0098 10.1030 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 -0.01 0.00 -0.03 2 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 0.02 3 6 0.01 0.06 -0.03 0.08 -0.09 0.02 -0.02 0.00 -0.02 4 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 -0.02 0.00 -0.02 5 6 0.33 0.08 -0.14 0.19 0.06 0.01 -0.01 0.00 -0.03 6 1 0.16 0.06 -0.05 0.31 0.06 0.07 -0.02 0.00 -0.03 7 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 -0.02 0.00 -0.03 8 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 -0.03 0.00 -0.01 9 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 -0.03 0.00 -0.01 10 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 -0.09 0.01 0.13 11 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 -0.09 -0.01 0.13 12 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 0.02 13 6 0.00 0.00 0.02 0.07 0.15 0.02 0.03 0.00 -0.04 14 1 -0.03 0.01 0.14 0.09 0.24 0.08 0.04 0.01 -0.08 15 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 0.06 -0.01 -0.02 16 6 0.00 0.00 0.02 -0.07 0.15 -0.02 0.03 0.00 -0.04 17 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 0.04 -0.01 -0.08 18 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 0.06 0.01 -0.02 19 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 0.18 0.00 -0.15 20 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 0.11 0.00 -0.63 21 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 0.67 0.00 -0.06 22 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 0.04 0.00 0.01 23 1 0.23 -0.15 -0.19 0.07 0.18 0.15 0.04 0.00 0.01 4 5 6 A A A Frequencies -- 135.1355 173.0488 200.0859 Red. masses -- 4.5141 4.0371 1.8498 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4438 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.07 -0.16 0.04 0.00 -0.06 0.00 0.02 0.01 2 6 -0.06 0.07 0.09 0.02 0.00 -0.09 0.01 -0.02 0.00 3 6 -0.08 -0.02 0.08 -0.05 0.00 0.06 -0.02 0.03 0.02 4 6 0.08 -0.02 -0.08 -0.05 0.00 0.06 0.02 0.03 -0.02 5 6 -0.21 -0.07 0.16 0.04 0.00 -0.06 0.00 0.02 -0.01 6 1 -0.28 -0.08 0.22 0.04 0.00 -0.07 -0.03 0.01 -0.02 7 1 0.28 -0.08 -0.22 0.04 0.00 -0.07 0.03 0.01 0.02 8 1 0.16 -0.05 -0.15 -0.15 0.00 0.13 0.06 0.02 -0.06 9 1 -0.16 -0.05 0.15 -0.15 0.00 0.13 -0.06 0.02 0.06 10 8 -0.08 0.02 0.18 -0.12 0.00 0.09 0.04 -0.01 -0.05 11 8 0.08 0.02 -0.18 -0.12 0.00 0.09 -0.04 -0.01 0.05 12 6 0.06 0.07 -0.09 0.02 0.00 -0.09 -0.01 -0.02 0.00 13 6 0.03 0.01 0.05 0.21 0.00 -0.11 0.16 -0.01 -0.05 14 1 0.10 0.05 -0.13 0.24 -0.02 -0.23 0.31 0.16 -0.31 15 1 0.20 0.04 0.23 0.30 0.01 -0.02 0.42 -0.21 0.10 16 6 -0.03 0.01 -0.05 0.21 0.00 -0.11 -0.16 -0.01 0.05 17 1 -0.10 0.05 0.13 0.24 0.02 -0.23 -0.31 0.16 0.31 18 1 -0.20 0.04 -0.23 0.30 -0.01 -0.02 -0.42 -0.21 -0.10 19 6 0.00 -0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 20 1 0.00 0.06 0.00 -0.17 0.00 0.27 0.00 -0.05 0.00 21 1 0.00 -0.21 0.00 -0.30 0.00 0.13 0.00 0.05 0.00 22 1 -0.09 0.09 -0.06 0.09 -0.01 -0.10 0.00 -0.03 0.01 23 1 0.09 0.09 0.06 0.09 0.01 -0.10 0.00 -0.03 -0.01 7 8 9 A A A Frequencies -- 244.2459 278.3640 369.6543 Red. masses -- 6.9579 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3913 0.2554 0.6302 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.10 -0.08 0.05 0.01 0.10 -0.12 0.01 0.04 2 6 0.12 0.25 0.00 -0.05 -0.01 -0.12 -0.12 0.00 0.16 3 6 -0.02 -0.12 0.03 0.25 0.00 -0.08 0.04 0.00 -0.12 4 6 0.02 -0.12 -0.03 0.25 0.00 -0.08 0.04 0.00 -0.12 5 6 -0.06 -0.10 0.08 0.05 -0.01 0.10 -0.12 -0.01 0.04 6 1 0.00 -0.09 0.06 0.08 -0.01 0.12 -0.20 -0.03 0.08 7 1 0.00 -0.09 -0.06 0.08 0.01 0.12 -0.20 0.03 0.08 8 1 0.02 -0.14 -0.05 0.46 0.00 -0.23 0.15 0.02 -0.18 9 1 -0.02 -0.14 0.05 0.46 0.00 -0.23 0.15 -0.02 -0.18 10 8 0.31 0.06 -0.10 -0.17 0.01 0.01 0.03 -0.01 -0.03 11 8 -0.31 0.06 0.10 -0.17 -0.01 0.01 0.03 0.01 -0.03 12 6 -0.12 0.25 0.00 -0.05 0.01 -0.12 -0.12 0.00 0.16 13 6 -0.04 -0.08 0.05 0.00 0.00 0.11 0.13 0.00 -0.04 14 1 -0.05 -0.10 0.06 -0.01 0.00 0.14 0.19 -0.01 -0.28 15 1 -0.05 0.00 0.07 -0.02 -0.01 0.09 0.32 0.00 0.15 16 6 0.04 -0.08 -0.05 0.00 0.00 0.11 0.13 0.00 -0.04 17 1 0.05 -0.10 -0.06 -0.01 0.00 0.14 0.19 0.01 -0.28 18 1 0.05 0.00 -0.07 -0.02 0.01 0.09 0.32 0.00 0.15 19 6 0.00 -0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 0.01 20 1 0.00 -0.35 0.00 -0.14 0.00 -0.13 0.01 0.00 0.07 21 1 0.00 0.08 0.00 -0.04 0.00 -0.04 -0.05 0.00 0.00 22 1 -0.22 0.31 -0.01 -0.08 -0.03 -0.07 -0.18 0.01 0.17 23 1 0.22 0.31 0.01 -0.08 0.03 -0.07 -0.18 -0.01 0.17 10 11 12 A A A Frequencies -- 507.8308 539.4760 592.9153 Red. masses -- 4.7172 4.0280 3.8953 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5675 0.8388 0.0386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.05 0.02 -0.02 0.03 -0.14 0.11 -0.03 0.01 2 6 0.20 0.00 -0.17 0.00 0.00 -0.03 0.19 0.00 -0.18 3 6 -0.14 0.04 0.20 0.21 0.14 0.00 0.04 -0.06 -0.16 4 6 0.14 0.04 -0.20 -0.21 0.14 0.00 -0.04 -0.06 0.16 5 6 0.11 0.05 -0.02 0.02 0.03 0.14 -0.10 -0.04 -0.01 6 1 -0.03 0.03 -0.06 -0.01 0.05 -0.10 0.05 -0.02 0.02 7 1 0.03 0.03 0.06 0.01 0.05 0.10 -0.05 -0.02 -0.02 8 1 0.31 -0.03 -0.37 -0.45 0.05 0.11 -0.18 0.04 0.33 9 1 -0.31 -0.03 0.37 0.45 0.05 -0.11 0.18 0.04 -0.33 10 8 -0.06 0.03 0.06 -0.01 -0.01 0.01 -0.05 0.03 0.06 11 8 0.06 0.03 -0.06 0.01 -0.01 -0.01 0.05 0.03 -0.06 12 6 -0.20 0.00 0.17 0.00 0.00 0.03 -0.19 0.00 0.18 13 6 0.02 -0.11 0.05 0.03 -0.15 0.16 -0.01 0.06 -0.04 14 1 -0.02 -0.10 0.17 0.08 -0.09 0.12 0.05 0.08 -0.25 15 1 -0.10 -0.10 -0.06 0.09 -0.09 0.25 0.17 0.03 0.11 16 6 -0.02 -0.11 -0.05 -0.03 -0.15 -0.16 0.01 0.06 0.04 17 1 0.02 -0.10 -0.17 -0.08 -0.09 -0.12 -0.05 0.08 0.25 18 1 0.10 -0.10 0.06 -0.09 -0.09 -0.25 -0.17 0.03 -0.11 19 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 20 1 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 -0.13 0.03 0.12 -0.10 -0.05 0.11 -0.24 -0.04 0.23 23 1 0.13 0.03 -0.12 0.10 -0.05 -0.11 0.24 -0.04 -0.23 13 14 15 A A A Frequencies -- 595.6390 707.3893 745.7596 Red. masses -- 5.4317 1.2349 5.6445 Frc consts -- 1.1354 0.3641 1.8496 IR Inten -- 0.8944 31.5988 1.8725 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.31 -0.02 0.01 -0.05 -0.01 0.01 -0.01 -0.01 2 6 -0.05 -0.02 0.07 0.01 -0.02 0.03 0.09 0.02 0.09 3 6 0.14 -0.03 0.17 -0.04 -0.02 0.04 0.03 0.01 -0.04 4 6 0.14 0.03 0.17 -0.04 0.02 0.04 0.03 -0.01 -0.04 5 6 0.02 -0.31 -0.02 0.01 0.05 -0.01 0.01 0.01 -0.01 6 1 0.04 -0.30 -0.09 0.39 0.11 -0.24 -0.20 -0.02 0.13 7 1 0.04 0.30 -0.09 0.39 -0.11 -0.24 -0.20 0.02 0.13 8 1 0.03 -0.21 0.08 0.31 -0.03 -0.24 -0.27 0.07 0.22 9 1 0.03 0.21 0.08 0.31 0.03 -0.24 -0.27 -0.07 0.22 10 8 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 0.36 0.00 11 8 -0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 12 6 -0.05 0.02 0.07 0.01 0.02 0.03 0.09 -0.02 0.09 13 6 -0.05 -0.05 -0.20 0.00 0.00 -0.02 0.02 0.01 0.00 14 1 -0.09 0.04 0.04 0.00 -0.02 -0.02 -0.03 -0.04 0.07 15 1 -0.14 0.11 -0.20 -0.01 0.01 -0.02 -0.05 0.04 -0.05 16 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 0.02 -0.01 0.00 17 1 -0.09 -0.04 0.04 0.00 0.02 -0.02 -0.03 0.04 0.07 18 1 -0.14 -0.11 -0.20 -0.01 -0.01 -0.02 -0.05 -0.04 -0.05 19 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.13 0.00 -0.13 20 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.15 0.00 -0.10 21 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 -0.26 0.00 -0.18 22 1 -0.20 0.00 0.14 -0.26 -0.06 0.19 -0.14 0.22 -0.04 23 1 -0.20 0.00 0.14 -0.26 0.06 0.19 -0.14 -0.22 -0.04 16 17 18 A A A Frequencies -- 782.8890 811.9917 834.9134 Red. masses -- 1.2028 1.8121 1.4811 Frc consts -- 0.4343 0.7039 0.6083 IR Inten -- 8.7273 0.0033 19.2714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 0.02 0.02 -0.01 2 6 -0.01 0.02 0.00 0.08 -0.07 0.02 0.08 -0.06 0.05 3 6 -0.03 0.00 0.03 0.10 0.04 -0.02 -0.06 -0.01 0.00 4 6 -0.03 0.00 0.03 -0.10 0.04 0.02 0.06 -0.01 0.00 5 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 -0.02 0.02 0.01 6 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 0.17 0.05 -0.10 7 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 -0.17 0.05 0.10 8 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 -0.14 0.04 0.18 9 1 0.22 0.09 -0.21 -0.15 0.00 0.17 0.14 0.04 -0.18 10 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 0.01 -0.01 11 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 0.01 0.01 12 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 -0.08 -0.06 -0.05 13 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 -0.02 -0.01 0.06 14 1 0.07 0.09 -0.16 0.00 0.04 0.10 0.03 0.01 -0.05 15 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 0.07 0.02 0.15 16 6 -0.03 0.03 0.02 -0.03 0.02 0.03 0.02 -0.01 -0.06 17 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 -0.03 0.02 0.05 18 1 0.15 0.12 0.15 0.06 0.03 0.11 -0.07 0.02 -0.15 19 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.03 0.00 20 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.08 0.00 21 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.06 0.00 22 1 0.37 0.21 -0.32 0.18 0.05 -0.21 0.36 0.21 -0.42 23 1 0.36 -0.21 -0.32 -0.18 0.05 0.21 -0.36 0.21 0.42 19 20 21 A A A Frequencies -- 840.1772 855.6441 875.8257 Red. masses -- 2.2465 1.4310 3.2621 Frc consts -- 0.9343 0.6173 1.4743 IR Inten -- 0.0201 0.2014 20.3612 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.05 -0.02 -0.05 0.05 0.00 -0.04 0.01 2 6 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.17 -0.08 3 6 0.05 0.01 0.05 -0.01 0.01 0.04 0.04 0.02 -0.03 4 6 0.05 -0.01 0.05 -0.02 -0.01 0.04 -0.04 0.02 0.03 5 6 0.03 0.08 0.05 -0.02 0.05 0.05 0.00 -0.04 -0.01 6 1 0.01 0.07 0.24 -0.14 0.03 0.18 -0.21 -0.07 0.09 7 1 0.01 -0.07 0.24 -0.14 -0.03 0.18 0.21 -0.07 -0.09 8 1 0.03 0.02 0.09 0.26 0.01 -0.14 0.13 0.01 -0.10 9 1 0.03 -0.02 0.09 0.26 -0.01 -0.14 -0.13 0.01 0.10 10 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 11 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 12 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.17 0.08 13 6 -0.11 0.14 -0.10 0.05 0.06 -0.08 0.02 0.01 0.01 14 1 0.08 0.41 -0.35 -0.13 -0.18 0.17 0.01 0.04 0.05 15 1 0.21 -0.15 0.06 -0.22 0.31 -0.21 0.00 0.03 0.00 16 6 -0.11 -0.14 -0.10 0.05 -0.06 -0.08 -0.02 0.01 -0.01 17 1 0.08 -0.41 -0.35 -0.13 0.18 0.17 -0.01 0.04 -0.05 18 1 0.21 0.15 0.06 -0.22 -0.31 -0.21 0.00 0.03 0.00 19 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 20 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 1 -0.04 -0.04 0.03 0.18 0.12 -0.16 0.35 0.38 -0.20 23 1 -0.04 0.04 0.03 0.18 -0.12 -0.16 -0.35 0.38 0.20 22 23 24 A A A Frequencies -- 924.8023 948.6972 961.8714 Red. masses -- 2.2214 3.1663 1.2944 Frc consts -- 1.1194 1.6790 0.7056 IR Inten -- 0.6095 48.4109 1.5865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 0.09 0.00 0.03 -0.02 -0.05 0.01 0.06 2 6 -0.03 0.00 -0.01 -0.04 -0.01 -0.03 0.00 -0.03 0.03 3 6 -0.04 0.04 -0.04 -0.02 -0.01 0.04 0.03 -0.03 -0.04 4 6 0.04 0.04 0.04 0.02 -0.01 -0.04 0.03 0.03 -0.04 5 6 0.02 -0.12 -0.09 0.00 0.03 0.02 -0.05 -0.01 0.06 6 1 0.05 -0.11 -0.25 -0.05 0.02 0.08 0.50 0.07 -0.15 7 1 -0.05 -0.11 0.26 0.06 0.02 -0.08 0.50 -0.07 -0.15 8 1 0.22 0.24 0.07 -0.22 -0.03 0.11 -0.24 0.10 0.20 9 1 -0.22 0.24 -0.07 0.22 -0.03 -0.11 -0.24 -0.10 0.20 10 8 0.01 0.04 0.01 -0.03 0.16 -0.03 -0.01 -0.02 -0.01 11 8 -0.01 0.04 -0.01 0.03 0.16 0.03 -0.01 0.02 -0.01 12 6 0.03 0.00 0.01 0.04 -0.01 0.03 0.00 0.03 0.03 13 6 0.05 0.04 0.14 -0.01 -0.01 -0.04 0.00 0.04 -0.02 14 1 0.09 0.24 0.28 -0.02 -0.06 -0.06 -0.03 -0.01 0.01 15 1 0.05 0.20 0.21 0.00 -0.05 -0.05 -0.02 0.15 0.02 16 6 -0.05 0.04 -0.14 0.01 -0.01 0.04 0.00 -0.04 -0.02 17 1 -0.09 0.24 -0.28 0.02 -0.06 0.06 -0.03 0.01 0.01 18 1 -0.05 0.20 -0.21 0.00 -0.05 0.05 -0.02 -0.15 0.02 19 6 0.00 -0.06 0.00 0.00 -0.32 0.00 -0.01 0.00 -0.01 20 1 0.00 -0.12 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 21 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 -0.01 22 1 -0.01 -0.10 0.11 0.39 -0.20 0.06 0.12 0.20 -0.15 23 1 0.01 -0.10 -0.11 -0.39 -0.20 -0.06 0.12 -0.20 -0.15 25 26 27 A A A Frequencies -- 962.4954 1007.0826 1012.0939 Red. masses -- 1.7864 5.4126 1.7601 Frc consts -- 0.9750 3.2344 1.0622 IR Inten -- 12.9782 19.6718 7.3892 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 -0.02 0.02 -0.03 -0.04 0.05 -0.09 -0.04 2 6 -0.01 -0.01 0.01 0.21 -0.06 0.18 0.02 -0.02 -0.01 3 6 0.03 -0.04 -0.12 0.00 0.01 0.03 0.08 0.06 0.05 4 6 -0.03 -0.04 0.12 0.00 -0.01 0.03 -0.08 0.06 -0.05 5 6 -0.01 0.10 0.02 0.02 0.03 -0.04 -0.05 -0.09 0.04 6 1 0.13 0.11 0.01 -0.23 0.00 0.02 0.49 0.00 -0.34 7 1 -0.13 0.11 -0.01 -0.23 0.00 0.02 -0.49 0.00 0.33 8 1 0.51 -0.13 -0.33 0.09 -0.01 -0.04 0.15 -0.02 -0.27 9 1 -0.51 -0.13 0.33 0.09 0.01 -0.04 -0.15 -0.02 0.27 10 8 0.00 0.02 0.00 -0.05 -0.17 -0.02 -0.01 0.01 0.00 11 8 0.00 0.02 0.00 -0.05 0.16 -0.02 0.01 0.01 0.00 12 6 0.01 -0.01 -0.01 0.21 0.06 0.18 -0.02 -0.02 0.01 13 6 -0.02 -0.04 0.06 -0.01 -0.02 0.01 -0.02 0.03 -0.08 14 1 0.02 -0.06 -0.09 0.02 0.04 0.00 -0.04 0.01 -0.05 15 1 0.06 -0.08 0.12 0.04 -0.12 0.00 -0.01 0.05 -0.06 16 6 0.02 -0.04 -0.06 -0.01 0.02 0.01 0.02 0.03 0.08 17 1 -0.02 -0.06 0.09 0.02 -0.04 0.00 0.04 0.01 0.05 18 1 -0.06 -0.08 -0.12 0.04 0.12 0.00 0.01 0.05 0.06 19 6 0.00 -0.03 0.00 -0.27 0.00 -0.27 0.00 -0.02 0.00 20 1 0.00 -0.06 0.00 -0.27 0.00 -0.26 0.00 -0.02 0.00 21 1 0.00 -0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 22 1 0.07 -0.04 -0.01 0.15 0.24 0.08 0.08 0.01 -0.05 23 1 -0.07 -0.04 0.01 0.15 -0.24 0.08 -0.08 0.01 0.05 28 29 30 A A A Frequencies -- 1022.2360 1053.6318 1071.1487 Red. masses -- 2.7683 1.9941 2.0399 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1914 5.9468 96.9374 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.13 -0.02 0.07 0.04 -0.05 0.03 0.00 -0.04 2 6 0.01 0.02 0.00 0.03 -0.01 0.03 0.04 -0.11 0.03 3 6 -0.11 -0.11 -0.07 -0.03 -0.02 -0.06 -0.01 -0.03 0.00 4 6 -0.11 0.11 -0.07 0.03 -0.02 0.06 -0.01 0.03 0.00 5 6 0.05 -0.13 -0.02 -0.07 0.04 0.05 0.03 0.00 -0.04 6 1 0.15 -0.17 0.33 0.13 0.07 -0.06 -0.14 -0.03 0.08 7 1 0.15 0.17 0.33 -0.13 0.07 0.06 -0.14 0.03 0.08 8 1 0.03 0.07 -0.21 0.00 -0.01 0.08 0.05 0.08 -0.01 9 1 0.03 -0.07 -0.21 0.00 -0.01 -0.08 0.05 -0.08 -0.01 10 8 0.01 0.00 0.01 -0.02 0.01 -0.01 -0.08 0.00 -0.06 11 8 0.01 0.00 0.01 0.02 0.01 0.01 -0.08 0.00 -0.06 12 6 0.01 -0.02 0.00 -0.03 -0.01 -0.03 0.04 0.11 0.03 13 6 0.03 0.15 0.06 0.17 -0.01 -0.01 0.01 0.01 0.02 14 1 0.05 0.32 0.23 -0.02 -0.13 0.44 0.03 0.10 0.06 15 1 0.03 0.17 0.06 -0.25 0.05 -0.38 0.00 -0.12 -0.05 16 6 0.03 -0.15 0.06 -0.17 -0.01 0.01 0.01 -0.01 0.02 17 1 0.05 -0.32 0.23 0.02 -0.13 -0.44 0.03 -0.10 0.06 18 1 0.03 -0.17 0.06 0.25 0.05 0.38 0.00 0.12 -0.05 19 6 -0.03 0.00 -0.03 0.00 -0.02 0.00 0.12 0.00 0.13 20 1 -0.03 0.00 -0.03 0.00 0.02 0.00 0.12 0.00 0.11 21 1 -0.01 0.00 -0.02 0.00 0.05 0.00 0.09 0.00 0.11 22 1 -0.01 -0.13 0.09 -0.06 0.00 -0.03 -0.29 0.50 -0.16 23 1 -0.01 0.13 0.09 0.06 0.00 0.03 -0.29 -0.50 -0.16 31 32 33 A A A Frequencies -- 1095.3112 1111.4536 1158.1961 Red. masses -- 3.1552 1.7231 1.4830 Frc consts -- 2.2303 1.2541 1.1721 IR Inten -- 0.6403 0.6254 6.9888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 0.04 0.00 0.06 0.00 0.00 0.00 2 6 0.13 0.00 0.21 -0.01 0.01 0.00 -0.02 -0.01 -0.01 3 6 0.02 0.01 0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 4 6 -0.02 0.01 -0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 5 6 0.02 -0.01 -0.02 0.04 0.00 0.06 0.00 0.00 0.00 6 1 -0.04 -0.03 0.01 0.10 -0.03 0.31 -0.02 0.00 -0.02 7 1 0.04 -0.03 -0.01 0.10 0.03 0.31 -0.02 0.00 -0.02 8 1 0.01 0.01 -0.02 0.13 0.47 0.10 0.01 0.02 0.01 9 1 -0.01 0.01 0.02 0.13 -0.47 0.10 0.01 -0.02 0.01 10 8 -0.10 0.04 -0.10 0.01 0.00 0.00 -0.02 -0.01 0.05 11 8 0.10 0.04 0.10 0.01 0.00 0.00 -0.02 0.01 0.05 12 6 -0.13 0.00 -0.21 -0.01 -0.01 0.00 -0.02 0.01 -0.01 13 6 -0.04 0.00 0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 14 1 0.01 0.05 -0.09 -0.01 -0.16 -0.12 0.01 0.03 0.02 15 1 0.05 -0.01 0.08 -0.03 -0.24 -0.11 -0.01 -0.03 -0.02 16 6 0.04 0.00 -0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 17 1 -0.01 0.05 0.09 -0.01 0.16 -0.12 0.01 -0.03 0.02 18 1 -0.05 -0.01 -0.08 -0.03 0.24 -0.11 -0.01 0.03 -0.02 19 6 0.00 -0.12 0.00 -0.01 0.00 -0.01 0.12 0.00 -0.14 20 1 0.00 0.16 0.00 -0.01 0.00 -0.01 0.27 0.00 0.65 21 1 0.00 0.19 0.00 -0.01 0.00 -0.01 -0.61 0.00 -0.29 22 1 -0.58 -0.12 0.04 0.03 -0.03 0.00 -0.02 0.01 -0.01 23 1 0.58 -0.12 -0.04 0.03 0.03 0.00 -0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1184.5467 1184.7868 1206.2007 Red. masses -- 1.1408 1.1724 1.8404 Frc consts -- 0.9432 0.9696 1.5776 IR Inten -- 47.0007 0.0022 208.2568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.04 0.04 0.05 -0.01 -0.01 0.00 2 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 3 6 0.01 -0.02 0.01 0.02 -0.03 0.02 0.00 0.01 0.00 4 6 0.01 0.02 0.01 -0.02 -0.03 -0.02 0.00 -0.01 0.00 5 6 -0.02 0.00 -0.01 -0.04 0.04 -0.05 -0.01 0.01 0.00 6 1 -0.18 0.02 -0.36 -0.30 0.05 -0.46 0.10 0.00 0.18 7 1 -0.18 -0.02 -0.37 0.29 0.05 0.46 0.10 0.00 0.18 8 1 0.17 0.38 0.15 -0.16 -0.36 -0.14 -0.10 -0.23 -0.09 9 1 0.17 -0.38 0.15 0.16 -0.36 0.15 -0.10 0.23 -0.09 10 8 0.03 0.00 0.02 0.00 0.00 0.00 0.10 -0.02 0.08 11 8 0.03 0.00 0.02 0.00 0.00 0.00 0.10 0.02 0.08 12 6 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 -0.05 13 6 0.01 0.02 0.00 0.01 0.01 0.01 0.02 0.00 0.01 14 1 0.06 0.28 0.19 0.01 0.06 0.04 0.02 0.01 0.02 15 1 -0.02 -0.03 -0.05 0.01 0.10 0.05 -0.07 -0.27 -0.20 16 6 0.01 -0.02 0.00 -0.01 0.01 -0.01 0.02 0.00 0.01 17 1 0.06 -0.28 0.19 -0.01 0.06 -0.04 0.02 -0.01 0.02 18 1 -0.02 0.03 -0.05 -0.01 0.10 -0.05 -0.07 0.27 -0.20 19 6 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 -0.06 20 1 -0.04 0.00 -0.06 0.00 -0.02 0.00 -0.09 0.00 -0.09 21 1 0.05 0.00 0.01 0.00 0.02 0.00 0.03 0.00 -0.03 22 1 0.00 0.03 -0.05 0.00 0.00 -0.01 -0.31 0.31 -0.18 23 1 0.00 -0.03 -0.05 0.00 0.00 0.00 -0.31 -0.31 -0.18 37 38 39 A A A Frequencies -- 1208.1231 1236.3025 1298.8953 Red. masses -- 1.0528 1.1806 1.0918 Frc consts -- 0.9053 1.0632 1.0853 IR Inten -- 0.0165 22.3113 3.1959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.01 -0.02 0.02 0.00 -0.01 2 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 -0.01 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.04 -0.01 -0.02 -0.02 0.00 0.01 6 1 -0.01 0.00 -0.01 -0.10 -0.02 -0.03 -0.01 0.01 -0.04 7 1 0.01 0.00 0.01 -0.10 0.02 -0.03 0.01 0.01 0.04 8 1 0.00 -0.01 0.00 0.05 0.14 0.05 -0.02 -0.02 0.00 9 1 0.00 -0.01 0.00 0.05 -0.14 0.05 0.02 -0.02 0.00 10 8 0.02 0.01 -0.02 0.03 -0.01 0.03 0.00 0.00 0.00 11 8 -0.02 0.01 0.02 0.03 0.01 0.03 0.00 0.00 0.00 12 6 0.00 0.00 0.01 -0.01 0.01 -0.03 0.01 -0.01 0.01 13 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 0.01 0.02 14 1 0.00 -0.01 0.00 -0.06 -0.22 -0.21 0.07 0.40 0.14 15 1 0.00 0.01 0.00 0.10 0.41 0.33 -0.04 -0.51 -0.21 16 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 0.01 -0.02 17 1 0.00 -0.01 0.00 -0.06 0.22 -0.21 -0.07 0.40 -0.14 18 1 0.00 0.01 0.00 0.10 -0.41 0.33 0.04 -0.51 0.21 19 6 0.00 -0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 20 1 0.00 0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 21 1 0.00 -0.70 0.00 -0.02 0.00 -0.02 0.00 -0.03 0.00 22 1 0.02 -0.03 0.02 -0.21 0.15 -0.07 -0.03 0.05 -0.02 23 1 -0.02 -0.03 -0.02 -0.21 -0.15 -0.07 0.03 0.05 0.02 40 41 42 A A A Frequencies -- 1307.2827 1318.7128 1371.3562 Red. masses -- 1.2656 1.9468 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0248 0.8591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.02 -0.10 -0.02 -0.01 -0.03 2 6 0.06 0.06 0.05 -0.02 -0.03 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.05 -0.05 0.05 0.02 -0.04 0.02 4 6 0.00 0.00 0.00 0.05 0.05 0.05 -0.02 -0.04 -0.02 5 6 0.00 0.00 0.00 -0.05 -0.02 -0.10 0.02 -0.01 0.03 6 1 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.17 -0.01 -0.28 7 1 0.00 0.00 0.00 0.02 0.02 -0.02 0.17 -0.01 0.28 8 1 -0.01 -0.01 0.00 0.09 0.14 0.09 0.11 0.24 0.09 9 1 0.01 -0.01 0.00 0.09 -0.14 0.09 -0.11 0.24 -0.09 10 8 0.01 -0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 11 8 -0.01 -0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 -0.06 0.06 -0.05 -0.02 0.03 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.01 0.01 0.12 0.08 0.02 0.08 0.06 14 1 0.01 0.04 0.01 -0.09 -0.42 -0.34 -0.06 -0.36 -0.27 15 1 -0.01 -0.05 -0.03 -0.07 -0.23 -0.17 -0.08 -0.24 -0.18 16 6 0.00 0.00 -0.01 0.01 -0.12 0.08 -0.02 0.08 -0.06 17 1 -0.01 0.04 -0.01 -0.09 0.42 -0.34 0.06 -0.36 0.27 18 1 0.01 -0.05 0.03 -0.07 0.23 -0.17 0.08 -0.24 0.18 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.25 0.00 -0.01 0.00 -0.03 0.00 -0.03 0.00 21 1 0.00 0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 22 1 0.38 -0.46 0.23 0.16 -0.08 0.04 0.00 0.00 0.00 23 1 -0.38 -0.46 -0.23 0.16 0.08 0.04 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4398 1453.8252 1464.5556 Red. masses -- 1.5892 2.5663 1.3329 Frc consts -- 1.8442 3.1958 1.6844 IR Inten -- 2.7744 81.0561 4.2219 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.09 0.02 0.05 0.08 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.07 0.21 0.01 0.04 0.03 0.03 3 6 -0.01 0.06 0.00 -0.03 0.06 -0.03 0.00 0.00 0.00 4 6 0.01 0.06 0.00 -0.03 -0.06 -0.03 0.00 0.00 0.00 5 6 -0.04 -0.04 -0.09 0.02 -0.05 0.08 0.00 0.00 0.00 6 1 0.21 -0.05 0.30 -0.04 -0.03 -0.27 -0.01 0.00 0.00 7 1 -0.21 -0.05 -0.30 -0.04 0.03 -0.27 0.01 0.00 0.00 8 1 -0.20 -0.39 -0.16 0.05 0.07 0.00 0.00 0.01 0.01 9 1 0.20 -0.39 0.16 0.05 -0.07 0.00 0.00 0.01 -0.01 10 8 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.04 -0.02 -0.03 11 8 0.00 0.00 0.00 -0.02 0.03 0.00 0.04 -0.02 0.03 12 6 0.00 0.00 0.00 0.07 -0.21 0.01 -0.04 0.03 -0.03 13 6 0.03 0.05 0.09 0.01 0.07 0.00 0.00 -0.01 0.00 14 1 -0.01 -0.24 -0.16 -0.07 -0.20 -0.11 0.02 0.05 0.00 15 1 -0.07 -0.16 -0.11 -0.02 -0.24 -0.17 -0.02 0.02 -0.01 16 6 -0.03 0.05 -0.09 0.01 -0.07 0.00 0.00 -0.01 0.00 17 1 0.01 -0.24 0.16 -0.07 0.20 -0.11 -0.02 0.05 0.00 18 1 0.07 -0.16 0.11 -0.02 0.24 -0.17 0.02 0.02 0.01 19 6 0.00 0.01 0.00 0.02 0.00 0.02 0.00 0.12 0.00 20 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 -0.64 0.00 21 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 -0.70 0.00 22 1 -0.01 0.00 0.01 -0.39 0.15 -0.17 0.10 -0.14 0.05 23 1 0.01 0.00 -0.01 -0.39 -0.15 -0.17 -0.10 -0.14 -0.05 46 47 48 A A A Frequencies -- 1482.8129 1521.1441 1540.2815 Red. masses -- 1.9114 1.1015 1.2955 Frc consts -- 2.4761 1.5017 1.8109 IR Inten -- 17.0263 1.3327 6.2110 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.12 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 2 6 -0.01 -0.07 0.00 0.00 0.00 0.00 0.01 0.06 0.01 3 6 -0.02 -0.11 -0.03 -0.02 0.01 -0.02 0.02 -0.06 0.02 4 6 -0.02 0.11 -0.03 0.02 0.01 0.02 0.02 0.06 0.02 5 6 0.09 0.00 0.12 0.01 -0.01 0.01 -0.02 0.02 -0.02 6 1 -0.30 0.00 -0.41 -0.02 -0.01 -0.02 0.00 0.02 0.03 7 1 -0.30 0.00 -0.41 0.02 -0.01 0.02 0.00 -0.02 0.03 8 1 -0.20 -0.23 -0.18 -0.02 -0.06 -0.01 -0.03 -0.05 -0.02 9 1 -0.20 0.23 -0.18 0.02 -0.06 0.01 -0.03 0.05 -0.02 10 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 11 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 6 -0.01 0.07 0.00 0.00 0.00 0.00 0.01 -0.06 0.01 13 6 -0.01 0.03 -0.01 -0.01 0.04 -0.04 0.01 -0.04 0.05 14 1 -0.01 -0.09 -0.17 -0.23 -0.26 0.37 0.23 0.26 -0.34 15 1 -0.06 -0.05 -0.10 0.36 -0.25 0.21 -0.35 0.26 -0.18 16 6 -0.01 -0.03 -0.01 0.01 0.04 0.04 0.01 0.04 0.05 17 1 -0.01 0.09 -0.17 0.23 -0.26 -0.37 0.23 -0.26 -0.34 18 1 -0.06 0.05 -0.10 -0.36 -0.25 -0.21 -0.35 -0.26 -0.18 19 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 20 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 0.08 21 1 0.01 0.00 0.00 0.00 -0.02 0.00 0.09 0.00 0.02 22 1 0.11 -0.04 0.06 0.01 -0.01 0.00 -0.06 0.03 -0.05 23 1 0.11 0.04 0.06 -0.01 -0.01 0.00 -0.06 -0.03 -0.05 49 50 51 A A A Frequencies -- 1559.5871 1583.0537 1601.7170 Red. masses -- 2.9913 1.0961 3.6475 Frc consts -- 4.2867 1.6183 5.5134 IR Inten -- 8.0779 7.1268 1.9660 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.08 0.06 0.00 0.00 0.00 0.14 0.08 0.17 2 6 0.00 -0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 3 6 -0.07 0.22 -0.05 0.00 0.00 0.00 0.16 -0.12 0.16 4 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 5 6 0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 0.08 -0.17 6 1 0.06 -0.09 0.02 0.00 0.00 0.00 0.14 0.10 0.25 7 1 0.06 0.09 0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 8 1 0.15 0.21 0.10 0.00 0.00 0.00 0.09 0.45 0.04 9 1 0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 10 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 11 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 12 6 0.00 0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 13 6 0.01 0.01 0.03 0.00 0.01 0.00 0.02 0.00 0.03 14 1 0.14 0.07 -0.37 -0.03 -0.04 0.03 -0.04 -0.01 0.23 15 1 -0.28 0.08 -0.22 0.04 -0.03 0.03 0.11 -0.07 0.09 16 6 0.01 -0.01 0.03 0.00 -0.01 0.00 -0.02 0.00 -0.03 17 1 0.14 -0.07 -0.37 -0.03 0.04 0.03 0.04 -0.01 -0.23 18 1 -0.28 -0.08 -0.22 0.04 0.03 0.03 -0.11 -0.06 -0.09 19 6 -0.01 0.00 -0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 20 1 0.00 0.00 0.04 0.09 0.00 0.68 0.00 0.00 0.00 21 1 0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 22 1 0.09 -0.06 0.14 0.00 0.00 0.01 0.02 0.00 -0.01 23 1 0.09 0.06 0.14 0.00 0.00 0.01 -0.02 0.00 0.01 52 53 54 A A A Frequencies -- 3017.4233 3020.9117 3036.3457 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5770 106.6994 72.4729 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 7 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 14 1 0.12 -0.04 0.02 0.04 -0.01 0.01 -0.19 0.07 -0.04 15 1 -0.46 -0.22 0.47 -0.02 -0.01 0.01 0.45 0.21 -0.45 16 6 -0.03 0.02 0.04 0.00 0.00 0.00 -0.02 0.02 0.04 17 1 -0.12 -0.04 -0.02 0.04 0.01 0.01 -0.19 -0.07 -0.04 18 1 0.46 -0.22 -0.47 -0.02 0.01 0.01 0.45 -0.21 -0.45 19 6 0.00 0.00 0.00 0.03 0.00 0.06 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.52 0.00 0.11 -0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.19 0.00 -0.82 0.01 0.00 -0.05 22 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.1911 3069.1167 3087.3862 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.4873 7.6572 35.9231 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 7 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.06 0.02 -0.01 -0.06 0.02 0.00 14 1 0.06 -0.02 0.02 0.62 -0.25 0.18 0.60 -0.24 0.18 15 1 0.00 0.00 0.00 0.07 0.04 -0.08 0.12 0.07 -0.14 16 6 0.00 0.00 0.00 0.06 0.02 0.01 -0.06 -0.02 0.00 17 1 0.06 0.02 0.02 -0.62 -0.25 -0.18 0.60 0.24 0.18 18 1 0.00 0.00 0.00 -0.07 0.04 0.08 0.12 -0.07 -0.14 19 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 21 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.4876 3159.2483 3171.8824 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9219 5.7963 49.5594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.03 4 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.03 5 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 6 1 -0.05 0.50 0.04 -0.07 0.63 0.06 -0.05 0.49 0.04 7 1 0.05 0.50 -0.04 -0.07 -0.63 0.06 0.05 0.49 -0.04 8 1 0.25 -0.25 0.35 -0.15 0.15 -0.21 -0.25 0.25 -0.36 9 1 -0.25 -0.25 -0.35 -0.15 -0.15 -0.21 0.25 0.25 0.36 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 15 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 18 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8073 3290.9045 3307.6433 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0986 IR Inten -- 30.7701 0.0857 1.5880 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.05 3 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 -0.01 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 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 0.00 0.00 0.00 -0.18 -0.43 -0.53 0.18 0.43 0.53 23 1 0.00 0.00 0.00 0.18 -0.43 0.53 0.18 -0.43 0.53 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.856851782.046741902.38079 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 -0.00002 Z -0.01599 0.00002 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91007 1.01274 0.94868 1 imaginary frequencies ignored. Zero-point vibrational energy 509188.9 (Joules/Mol) 121.69907 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.74 177.33 194.43 248.98 287.88 (Kelvin) 351.41 400.50 531.85 730.65 776.18 853.07 856.99 1017.77 1072.98 1126.40 1168.27 1201.25 1208.83 1231.08 1260.12 1330.58 1364.96 1383.92 1384.81 1448.97 1456.18 1470.77 1515.94 1541.14 1575.91 1599.13 1666.38 1704.30 1704.64 1735.45 1738.22 1778.76 1868.82 1880.89 1897.33 1973.07 2019.23 2091.73 2107.17 2133.43 2188.58 2216.12 2243.90 2277.66 2304.51 4341.39 4346.41 4368.62 4404.37 4415.77 4442.05 4537.16 4545.45 4563.63 4583.66 4734.87 4758.96 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159505 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.079 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.561 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429698D-73 -73.366837 -168.933385 Total V=0 0.690394D+16 15.839097 36.470869 Vib (Bot) 0.909800D-87 -87.041054 -200.419434 Vib (Bot) 1 0.208382D+01 0.318861 0.734204 Vib (Bot) 2 0.165682D+01 0.219275 0.504899 Vib (Bot) 3 0.150662D+01 0.178004 0.409870 Vib (Bot) 4 0.116339D+01 0.065727 0.151342 Vib (Bot) 5 0.996516D+00 -0.001516 -0.003490 Vib (Bot) 6 0.801236D+00 -0.096239 -0.221599 Vib (Bot) 7 0.691280D+00 -0.160346 -0.369211 Vib (Bot) 8 0.492628D+00 -0.307481 -0.708001 Vib (Bot) 9 0.321381D+00 -0.492979 -1.135127 Vib (Bot) 10 0.293829D+00 -0.531906 -1.224759 Vib (Bot) 11 0.253673D+00 -0.595725 -1.371708 Vib (Bot) 12 0.251812D+00 -0.598923 -1.379072 Vib (V=0) 0.146177D+03 2.164880 4.984821 Vib (V=0) 1 0.264297D+01 0.422092 0.971903 Vib (V=0) 2 0.223062D+01 0.348426 0.802280 Vib (V=0) 3 0.208742D+01 0.319610 0.735930 Vib (V=0) 4 0.176629D+01 0.247062 0.568880 Vib (V=0) 5 0.161492D+01 0.208151 0.479285 Vib (V=0) 6 0.144445D+01 0.159702 0.367726 Vib (V=0) 7 0.135315D+01 0.131346 0.302436 Vib (V=0) 8 0.120191D+01 0.079873 0.183915 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025580 0.058900 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640675D+06 5.806638 13.370277 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000604 0.000000110 0.000002466 2 6 -0.000005405 0.000000031 -0.000002383 3 6 0.000003616 -0.000002719 0.000005469 4 6 -0.000002147 0.000001011 -0.000000915 5 6 -0.000004786 0.000002474 -0.000001081 6 1 0.000001473 0.000000385 -0.000001534 7 1 -0.000000285 0.000000034 -0.000001804 8 1 0.000000783 -0.000000205 -0.000000395 9 1 0.000000824 0.000000073 -0.000000594 10 8 0.000000028 0.000005988 -0.000003223 11 8 0.000000438 -0.000007281 0.000002081 12 6 0.000001694 0.000002009 -0.000004065 13 6 0.000001001 0.000000223 -0.000001597 14 1 0.000001079 -0.000000810 0.000001915 15 1 -0.000001484 -0.000000585 -0.000000039 16 6 0.000000099 -0.000000845 0.000002266 17 1 -0.000000122 0.000001165 -0.000001157 18 1 0.000000961 0.000000306 0.000001276 19 6 0.000006149 -0.000002107 0.000002586 20 1 -0.000000335 -0.000000305 -0.000000285 21 1 -0.000001304 -0.000000475 -0.000000626 22 1 -0.000001453 0.000000339 0.000001228 23 1 -0.000001429 0.000001183 0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007281 RMS 0.000002243 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006556 RMS 0.000001002 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 --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12618 0.15481 0.16307 Eigenvalues --- 0.18370 0.18746 0.23372 0.24269 0.26918 Eigenvalues --- 0.27588 0.29672 0.30155 0.30787 0.32286 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38371 Eigenvalues --- 0.41332 0.41742 0.43947 Eigenvectors required to have negative eigenvalues: R1 R13 D35 D33 D27 1 -0.56541 -0.56534 -0.16959 0.16958 0.14496 D70 D34 D30 R6 D14 1 -0.14494 -0.11839 0.11837 0.11435 -0.11054 Angle between quadratic step and forces= 78.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007773 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37575 0.00000 0.00000 0.00015 0.00015 4.37589 R2 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R3 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R4 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R5 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R6 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R7 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R8 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R9 2.62030 -0.00001 0.00000 -0.00001 -0.00001 2.62029 R10 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R13 4.37610 0.00000 0.00000 -0.00020 -0.00020 4.37590 R14 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R15 2.69177 0.00001 0.00000 0.00003 0.00003 2.69179 R16 2.63219 0.00000 0.00000 0.00002 0.00002 2.63220 R17 2.69179 0.00000 0.00000 0.00001 0.00001 2.69179 R18 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R19 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R20 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R21 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R22 4.44132 0.00000 0.00000 -0.00016 -0.00016 4.44115 R23 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R24 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R25 4.44160 0.00000 0.00000 -0.00045 -0.00045 4.44116 R26 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R27 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A1 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A2 1.73924 0.00000 0.00000 0.00000 0.00000 1.73924 A3 1.63582 0.00000 0.00000 -0.00003 -0.00003 1.63579 A4 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A5 2.09875 0.00000 0.00000 0.00003 0.00003 2.09878 A6 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A7 1.86552 0.00000 0.00000 0.00006 0.00006 1.86557 A8 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86429 A9 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A10 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A11 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A12 2.21851 0.00000 0.00000 0.00003 0.00003 2.21853 A13 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A14 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A15 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A16 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A17 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A18 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A19 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A20 1.72733 0.00000 0.00000 0.00001 0.00001 1.72734 A21 2.09881 0.00000 0.00000 -0.00003 -0.00003 2.09878 A22 1.73931 0.00000 0.00000 -0.00007 -0.00007 1.73924 A23 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A24 1.63568 0.00000 0.00000 0.00011 0.00011 1.63578 A25 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A26 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A27 1.86427 0.00000 0.00000 0.00002 0.00002 1.86429 A28 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A29 2.21855 0.00000 0.00000 -0.00001 -0.00001 2.21853 A30 1.86556 0.00000 0.00000 0.00002 0.00002 1.86557 A31 1.54414 0.00000 0.00000 0.00000 0.00000 1.54413 A32 1.99454 0.00000 0.00000 -0.00002 -0.00002 1.99452 A33 1.91097 0.00000 0.00000 0.00003 0.00003 1.91100 A34 1.87950 0.00000 0.00000 -0.00003 -0.00003 1.87947 A35 1.96751 0.00000 0.00000 0.00000 0.00000 1.96752 A36 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A37 1.94892 0.00000 0.00000 0.00000 0.00000 1.94893 A38 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A39 2.15584 0.00000 0.00000 -0.00016 -0.00016 2.15568 A40 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A41 1.91102 0.00000 0.00000 -0.00002 -0.00002 1.91100 A42 1.87944 0.00000 0.00000 0.00003 0.00003 1.87947 A43 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A44 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A45 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A46 2.15568 0.00000 0.00000 0.00000 0.00000 2.15568 A47 1.87432 0.00000 0.00000 -0.00001 -0.00001 1.87432 A48 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A50 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A51 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A52 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A53 1.05544 0.00000 0.00000 0.00009 0.00009 1.05553 A54 1.82376 0.00000 0.00000 0.00022 0.00022 1.82398 A55 1.82386 0.00000 0.00000 0.00013 0.00013 1.82398 D1 -3.02080 0.00000 0.00000 0.00000 0.00000 -3.02080 D2 -0.98652 0.00000 0.00000 0.00001 0.00001 -0.98652 D3 1.25620 0.00000 0.00000 0.00001 0.00001 1.25621 D4 1.13512 0.00000 0.00000 0.00002 0.00002 1.13514 D5 -3.11379 0.00000 0.00000 0.00003 0.00003 -3.11376 D6 -0.87106 0.00000 0.00000 0.00004 0.00004 -0.87103 D7 -0.90155 0.00000 0.00000 0.00001 0.00001 -0.90154 D8 1.13272 0.00000 0.00000 0.00002 0.00002 1.13274 D9 -2.90773 0.00000 0.00000 0.00002 0.00002 -2.90771 D10 1.13886 0.00000 0.00000 -0.00003 -0.00003 1.13883 D11 -1.75994 0.00000 0.00000 0.00001 0.00001 -1.75993 D12 2.99636 0.00000 0.00000 -0.00006 -0.00006 2.99630 D13 0.09756 0.00000 0.00000 -0.00002 -0.00002 0.09754 D14 -0.60096 0.00000 0.00000 0.00003 0.00003 -0.60093 D15 2.78343 0.00000 0.00000 0.00007 0.00007 2.78350 D16 -1.22213 0.00000 0.00000 -0.00006 -0.00006 -1.22219 D17 0.95870 0.00000 0.00000 -0.00006 -0.00006 0.95864 D18 2.95589 0.00000 0.00000 -0.00007 -0.00007 2.95582 D19 0.56934 0.00000 0.00000 -0.00013 -0.00013 0.56921 D20 2.75017 0.00000 0.00000 -0.00014 -0.00014 2.75004 D21 -1.53583 0.00000 0.00000 -0.00014 -0.00014 -1.53597 D22 -3.01195 0.00000 0.00000 -0.00005 -0.00005 -3.01200 D23 -0.83112 0.00000 0.00000 -0.00005 -0.00005 -0.83118 D24 1.16606 0.00000 0.00000 -0.00006 -0.00006 1.16600 D25 1.91014 0.00000 0.00000 -0.00014 -0.00014 1.91001 D26 -0.09879 0.00000 0.00000 -0.00014 -0.00014 -0.09893 D27 -2.69562 0.00000 0.00000 -0.00017 -0.00017 -2.69580 D28 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D29 -2.00971 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D30 1.76578 0.00000 0.00000 0.00000 0.00000 1.76578 D31 2.00972 0.00000 0.00000 0.00004 0.00004 2.00976 D32 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D33 -2.50770 0.00000 0.00000 0.00005 0.00005 -2.50765 D34 -1.76585 0.00000 0.00000 0.00007 0.00007 -1.76578 D35 2.50761 0.00000 0.00000 0.00004 0.00004 2.50764 D36 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D37 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.90007 0.00000 0.00000 -0.00004 -0.00004 2.90002 D39 -2.90008 0.00000 0.00000 0.00006 0.00006 -2.90002 D40 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D41 -2.99632 0.00000 0.00000 0.00002 0.00002 -2.99630 D42 -1.13877 0.00000 0.00000 -0.00006 -0.00006 -1.13883 D43 0.60086 0.00000 0.00000 0.00006 0.00006 0.60092 D44 -0.09749 0.00000 0.00000 -0.00004 -0.00004 -0.09754 D45 1.76005 0.00000 0.00000 -0.00012 -0.00012 1.75993 D46 -2.78350 0.00000 0.00000 0.00000 0.00000 -2.78350 D47 0.98648 0.00000 0.00000 0.00003 0.00003 0.98652 D48 3.02074 0.00000 0.00000 0.00006 0.00006 3.02080 D49 -1.25626 0.00000 0.00000 0.00004 0.00004 -1.25621 D50 3.11374 0.00000 0.00000 0.00002 0.00002 3.11376 D51 -1.13519 0.00000 0.00000 0.00004 0.00004 -1.13514 D52 0.87100 0.00000 0.00000 0.00003 0.00003 0.87103 D53 -1.13278 0.00000 0.00000 0.00004 0.00004 -1.13274 D54 0.90148 0.00000 0.00000 0.00006 0.00006 0.90154 D55 2.90766 0.00000 0.00000 0.00005 0.00005 2.90771 D56 -2.74984 0.00000 0.00000 -0.00019 -0.00019 -2.75003 D57 1.53617 0.00000 0.00000 -0.00019 -0.00019 1.53598 D58 -0.56904 0.00000 0.00000 -0.00016 -0.00016 -0.56921 D59 0.83133 0.00000 0.00000 -0.00015 -0.00015 0.83118 D60 -1.16585 0.00000 0.00000 -0.00015 -0.00015 -1.16600 D61 3.01212 0.00000 0.00000 -0.00012 -0.00012 3.01200 D62 -0.95852 0.00000 0.00000 -0.00012 -0.00012 -0.95864 D63 -2.95569 0.00000 0.00000 -0.00012 -0.00012 -2.95581 D64 1.22228 0.00000 0.00000 -0.00009 -0.00009 1.22219 D65 0.15818 0.00000 0.00000 0.00021 0.00021 0.15839 D66 2.24070 0.00000 0.00000 0.00021 0.00021 2.24092 D67 -1.92743 0.00000 0.00000 0.00023 0.00023 -1.92720 D68 0.09880 0.00000 0.00000 0.00012 0.00012 0.09893 D69 -1.91009 0.00000 0.00000 0.00009 0.00009 -1.91000 D70 2.69571 0.00000 0.00000 0.00008 0.00008 2.69580 D71 -0.15818 0.00000 0.00000 -0.00021 -0.00021 -0.15839 D72 -2.24071 0.00000 0.00000 -0.00020 -0.00020 -2.24092 D73 1.92742 0.00000 0.00000 -0.00022 -0.00022 1.92720 D74 1.77142 0.00000 0.00000 -0.00018 -0.00018 1.77124 D75 -2.49203 0.00000 0.00000 -0.00020 -0.00020 -2.49223 D76 -0.42011 0.00000 0.00000 -0.00021 -0.00021 -0.42031 D77 -0.00019 0.00000 0.00000 0.00018 0.00018 0.00000 D78 -2.16020 0.00000 0.00000 0.00021 0.00021 -2.15999 D79 2.08897 0.00000 0.00000 0.00021 0.00021 2.08918 D80 2.15976 0.00000 0.00000 0.00022 0.00022 2.15999 D81 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D82 -2.03427 0.00000 0.00000 0.00025 0.00025 -2.03401 D83 -2.08941 0.00000 0.00000 0.00023 0.00023 -2.08918 D84 2.03376 0.00000 0.00000 0.00025 0.00025 2.03401 D85 -0.00026 0.00000 0.00000 0.00025 0.00025 0.00000 D86 0.45430 0.00000 0.00000 0.00013 0.00013 0.45443 D87 -1.26785 0.00000 0.00000 0.00008 0.00008 -1.26777 D88 -1.77114 0.00000 0.00000 -0.00010 -0.00010 -1.77124 D89 0.42044 0.00000 0.00000 -0.00012 -0.00012 0.42032 D90 2.49235 0.00000 0.00000 -0.00012 -0.00012 2.49224 D91 -0.45444 0.00000 0.00000 0.00001 0.00001 -0.45443 D92 1.26756 0.00000 0.00000 0.00021 0.00021 1.26777 D93 1.57638 0.00000 0.00000 0.00008 0.00008 1.57646 D94 0.48239 0.00000 0.00000 -0.00007 -0.00007 0.48232 D95 -0.48241 0.00000 0.00000 0.00009 0.00009 -0.48232 D96 -1.57640 0.00000 0.00000 -0.00006 -0.00006 -1.57646 D97 -2.59460 0.00000 0.00000 0.00008 0.00008 -2.59452 D98 2.59459 0.00000 0.00000 -0.00007 -0.00007 2.59452 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000387 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-1.834979D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3155 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5151 -DE/DX = 0.0 ! ! R5 R(2,10) 1.3929 -DE/DX = 0.0 ! ! R6 R(2,12) 1.3892 -DE/DX = 0.0 ! ! R7 R(2,23) 1.0773 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4078 -DE/DX = 0.0 ! ! R9 R(3,5) 1.3866 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0883 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0883 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0891 -DE/DX = 0.0 ! ! R13 R(5,12) 2.3157 -DE/DX = 0.0 ! ! R14 R(5,13) 1.5151 -DE/DX = 0.0 ! ! R15 R(10,19) 1.4244 -DE/DX = 0.0 ! ! R16 R(11,12) 1.3929 -DE/DX = 0.0 ! ! R17 R(11,19) 1.4244 -DE/DX = 0.0 ! ! R18 R(12,22) 1.0773 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R21 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R22 R(14,21) 2.3502 -DE/DX = 0.0 ! ! R23 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R24 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R25 R(17,21) 2.3504 -DE/DX = 0.0 ! ! R26 R(19,20) 1.098 -DE/DX = 0.0 ! ! R27 R(19,21) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 98.972 -DE/DX = 0.0 ! ! A2 A(2,1,7) 99.6508 -DE/DX = 0.0 ! ! A3 A(2,1,16) 93.7253 -DE/DX = 0.0 ! ! A4 A(4,1,7) 119.2224 -DE/DX = 0.0 ! ! A5 A(4,1,16) 120.2494 -DE/DX = 0.0 ! ! A6 A(7,1,16) 115.5323 -DE/DX = 0.0 ! ! A7 A(1,2,10) 106.8862 -DE/DX = 0.0 ! ! A8 A(1,2,12) 106.8176 -DE/DX = 0.0 ! ! A9 A(1,2,23) 88.4755 -DE/DX = 0.0 ! ! A10 A(10,2,12) 108.9927 -DE/DX = 0.0 ! ! A11 A(10,2,23) 114.2778 -DE/DX = 0.0 ! ! A12 A(12,2,23) 127.1111 -DE/DX = 0.0 ! ! A13 A(4,3,5) 118.4545 -DE/DX = 0.0 ! ! A14 A(4,3,9) 119.7791 -DE/DX = 0.0 ! ! A15 A(5,3,9) 120.2856 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4537 -DE/DX = 0.0 ! ! A17 A(1,4,8) 120.2862 -DE/DX = 0.0 ! ! A18 A(3,4,8) 119.7791 -DE/DX = 0.0 ! ! A19 A(3,5,6) 119.2216 -DE/DX = 0.0 ! ! A20 A(3,5,12) 98.9685 -DE/DX = 0.0 ! ! A21 A(3,5,13) 120.2527 -DE/DX = 0.0 ! ! A22 A(6,5,12) 99.6552 -DE/DX = 0.0 ! ! A23 A(6,5,13) 115.5331 -DE/DX = 0.0 ! ! A24 A(12,5,13) 93.7174 -DE/DX = 0.0 ! ! A25 A(2,10,19) 106.8828 -DE/DX = 0.0 ! ! A26 A(12,11,19) 106.8831 -DE/DX = 0.0 ! ! A27 A(2,12,5) 106.8149 -DE/DX = 0.0 ! ! A28 A(2,12,11) 108.9923 -DE/DX = 0.0 ! ! A29 A(2,12,22) 127.1134 -DE/DX = 0.0 ! ! A30 A(5,12,11) 106.8885 -DE/DX = 0.0 ! ! A31 A(5,12,22) 88.4724 -DE/DX = 0.0 ! ! A32 A(11,12,22) 114.2785 -DE/DX = 0.0 ! ! A33 A(5,13,14) 109.4905 -DE/DX = 0.0 ! ! A34 A(5,13,15) 107.6874 -DE/DX = 0.0 ! ! A35 A(5,13,16) 112.7301 -DE/DX = 0.0 ! ! A36 A(14,13,15) 105.6688 -DE/DX = 0.0 ! ! A37 A(14,13,16) 111.6651 -DE/DX = 0.0 ! ! A38 A(15,13,16) 109.2796 -DE/DX = 0.0 ! ! A39 A(13,14,21) 123.5203 -DE/DX = 0.0 ! ! A40 A(1,16,13) 112.7311 -DE/DX = 0.0 ! ! A41 A(1,16,17) 109.4933 -DE/DX = 0.0 ! ! A42 A(1,16,18) 107.6839 -DE/DX = 0.0 ! ! A43 A(13,16,17) 111.6643 -DE/DX = 0.0 ! ! A44 A(13,16,18) 109.2792 -DE/DX = 0.0 ! ! A45 A(17,16,18) 105.6696 -DE/DX = 0.0 ! ! A46 A(16,17,21) 123.5114 -DE/DX = 0.0 ! ! A47 A(10,19,11) 107.3908 -DE/DX = 0.0 ! ! A48 A(10,19,20) 109.7876 -DE/DX = 0.0 ! ! A49 A(10,19,21) 109.8871 -DE/DX = 0.0 ! ! A50 A(11,19,20) 109.7871 -DE/DX = 0.0 ! ! A51 A(11,19,21) 109.8871 -DE/DX = 0.0 ! ! A52 A(20,19,21) 110.0597 -DE/DX = 0.0 ! ! A53 A(14,21,17) 60.4722 -DE/DX = 0.0 ! ! A54 A(14,21,19) 104.494 -DE/DX = 0.0 ! ! A55 A(17,21,19) 104.4993 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) -173.079 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -56.5237 -DE/DX = 0.0 ! ! D3 D(4,1,2,23) 71.9752 -DE/DX = 0.0 ! ! D4 D(7,1,2,10) 65.0377 -DE/DX = 0.0 ! ! D5 D(7,1,2,12) -178.4071 -DE/DX = 0.0 ! ! D6 D(7,1,2,23) -49.9082 -DE/DX = 0.0 ! ! D7 D(16,1,2,10) -51.6551 -DE/DX = 0.0 ! ! D8 D(16,1,2,12) 64.9002 -DE/DX = 0.0 ! ! D9 D(16,1,2,23) -166.6009 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 65.2519 -DE/DX = 0.0 ! ! D11 D(2,1,4,8) -100.8369 -DE/DX = 0.0 ! ! D12 D(7,1,4,3) 171.6787 -DE/DX = 0.0 ! ! D13 D(7,1,4,8) 5.5898 -DE/DX = 0.0 ! ! D14 D(16,1,4,3) -34.4324 -DE/DX = 0.0 ! ! D15 D(16,1,4,8) 159.4788 -DE/DX = 0.0 ! ! D16 D(2,1,16,13) -70.0227 -DE/DX = 0.0 ! ! D17 D(2,1,16,17) 54.9297 -DE/DX = 0.0 ! ! D18 D(2,1,16,18) 169.3599 -DE/DX = 0.0 ! ! D19 D(4,1,16,13) 32.6209 -DE/DX = 0.0 ! ! D20 D(4,1,16,17) 157.5733 -DE/DX = 0.0 ! ! D21 D(4,1,16,18) -87.9965 -DE/DX = 0.0 ! ! D22 D(7,1,16,13) -172.5721 -DE/DX = 0.0 ! ! D23 D(7,1,16,17) -47.6198 -DE/DX = 0.0 ! ! D24 D(7,1,16,18) 66.8105 -DE/DX = 0.0 ! ! D25 D(1,2,10,19) 109.4431 -DE/DX = 0.0 ! ! D26 D(12,2,10,19) -5.6602 -DE/DX = 0.0 ! ! D27 D(23,2,10,19) -154.4479 -DE/DX = 0.0 ! ! D28 D(1,2,12,5) 0.0006 -DE/DX = 0.0 ! ! D29 D(1,2,12,11) -115.1481 -DE/DX = 0.0 ! ! D30 D(1,2,12,22) 101.1718 -DE/DX = 0.0 ! ! D31 D(10,2,12,5) 115.1482 -DE/DX = 0.0 ! ! D32 D(10,2,12,11) -0.0005 -DE/DX = 0.0 ! ! D33 D(10,2,12,22) -143.6806 -DE/DX = 0.0 ! ! D34 D(23,2,12,5) -101.1759 -DE/DX = 0.0 ! ! D35 D(23,2,12,11) 143.6754 -DE/DX = 0.0 ! ! D36 D(23,2,12,22) -0.0047 -DE/DX = 0.0 ! ! D37 D(5,3,4,1) 0.0003 -DE/DX = 0.0 ! ! D38 D(5,3,4,8) 166.1616 -DE/DX = 0.0 ! ! D39 D(9,3,4,1) -166.1624 -DE/DX = 0.0 ! ! D40 D(9,3,4,8) -0.0011 -DE/DX = 0.0 ! ! D41 D(4,3,5,6) -171.6763 -DE/DX = 0.0 ! ! D42 D(4,3,5,12) -65.2468 -DE/DX = 0.0 ! ! D43 D(4,3,5,13) 34.4267 -DE/DX = 0.0 ! ! D44 D(9,3,5,6) -5.5859 -DE/DX = 0.0 ! ! D45 D(9,3,5,12) 100.8436 -DE/DX = 0.0 ! ! D46 D(9,3,5,13) -159.4829 -DE/DX = 0.0 ! ! D47 D(3,5,12,2) 56.5214 -DE/DX = 0.0 ! ! D48 D(3,5,12,11) 173.0759 -DE/DX = 0.0 ! ! D49 D(3,5,12,22) -71.9783 -DE/DX = 0.0 ! ! D50 D(6,5,12,2) 178.4041 -DE/DX = 0.0 ! ! D51 D(6,5,12,11) -65.0414 -DE/DX = 0.0 ! ! D52 D(6,5,12,22) 49.9044 -DE/DX = 0.0 ! ! D53 D(13,5,12,2) -64.9035 -DE/DX = 0.0 ! ! D54 D(13,5,12,11) 51.651 -DE/DX = 0.0 ! ! D55 D(13,5,12,22) 166.5969 -DE/DX = 0.0 ! ! D56 D(3,5,13,14) -157.5543 -DE/DX = 0.0 ! ! D57 D(3,5,13,15) 88.016 -DE/DX = 0.0 ! ! D58 D(3,5,13,16) -32.6037 -DE/DX = 0.0 ! ! D59 D(6,5,13,14) 47.6314 -DE/DX = 0.0 ! ! D60 D(6,5,13,15) -66.7983 -DE/DX = 0.0 ! ! D61 D(6,5,13,16) 172.582 -DE/DX = 0.0 ! ! D62 D(12,5,13,14) -54.9191 -DE/DX = 0.0 ! ! D63 D(12,5,13,15) -169.3488 -DE/DX = 0.0 ! ! D64 D(12,5,13,16) 70.0315 -DE/DX = 0.0 ! ! D65 D(2,10,19,11) 9.0629 -DE/DX = 0.0 ! ! D66 D(2,10,19,20) 128.3828 -DE/DX = 0.0 ! ! D67 D(2,10,19,21) -110.4334 -DE/DX = 0.0 ! ! D68 D(19,11,12,2) 5.6609 -DE/DX = 0.0 ! ! D69 D(19,11,12,5) -109.4402 -DE/DX = 0.0 ! ! D70 D(19,11,12,22) 154.453 -DE/DX = 0.0 ! ! D71 D(12,11,19,10) -9.0633 -DE/DX = 0.0 ! ! D72 D(12,11,19,20) -128.3835 -DE/DX = 0.0 ! ! D73 D(12,11,19,21) 110.433 -DE/DX = 0.0 ! ! D74 D(5,13,14,21) 101.495 -DE/DX = 0.0 ! ! D75 D(15,13,14,21) -142.7827 -DE/DX = 0.0 ! ! D76 D(16,13,14,21) -24.0703 -DE/DX = 0.0 ! ! D77 D(5,13,16,1) -0.0107 -DE/DX = 0.0 ! ! D78 D(5,13,16,17) -123.7705 -DE/DX = 0.0 ! ! D79 D(5,13,16,18) 119.6891 -DE/DX = 0.0 ! ! D80 D(14,13,16,1) 123.7454 -DE/DX = 0.0 ! ! D81 D(14,13,16,17) -0.0144 -DE/DX = 0.0 ! ! D82 D(14,13,16,18) -116.5549 -DE/DX = 0.0 ! ! D83 D(15,13,16,1) -119.7145 -DE/DX = 0.0 ! ! D84 D(15,13,16,17) 116.5257 -DE/DX = 0.0 ! ! D85 D(15,13,16,18) -0.0147 -DE/DX = 0.0 ! ! D86 D(13,14,21,17) 26.0294 -DE/DX = 0.0 ! ! D87 D(13,14,21,19) -72.6426 -DE/DX = 0.0 ! ! D88 D(1,16,17,21) -101.4787 -DE/DX = 0.0 ! ! D89 D(13,16,17,21) 24.0893 -DE/DX = 0.0 ! ! D90 D(18,16,17,21) 142.8013 -DE/DX = 0.0 ! ! D91 D(16,17,21,14) -26.0375 -DE/DX = 0.0 ! ! D92 D(16,17,21,19) 72.6256 -DE/DX = 0.0 ! ! D93 D(10,19,21,14) 90.3201 -DE/DX = 0.0 ! ! D94 D(10,19,21,17) 27.639 -DE/DX = 0.0 ! ! D95 D(11,19,21,14) -27.6399 -DE/DX = 0.0 ! ! D96 D(11,19,21,17) -90.321 -DE/DX = 0.0 ! ! D97 D(20,19,21,14) -148.6596 -DE/DX = 0.0 ! ! 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000118,-0.00000041|||@ In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 0 days 0 hours 44 minutes 28.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 13:38:27 2018.