Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7600. 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 16-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=H:\y3com\exercise (2)\PM6product.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.88337 0.73036 1.56115 C 1.55847 1.42081 0.63046 C 1.55722 -1.4211 0.62824 C 0.88167 -0.7315 1.55925 H 0.31196 1.22443 2.34379 H 0.30728 -1.22628 2.33925 C 2.35776 0.77187 -0.46 H 1.97901 1.13495 -1.43816 H 3.40452 1.13763 -0.39189 C 2.36172 -0.77118 -0.45777 H 1.99337 -1.13882 -1.43812 H 3.40971 -1.13152 -0.37953 H 1.55978 -2.50975 0.6098 H 1.56347 2.50949 0.61479 C -1.18798 -0.67213 -1.40338 H -0.73247 -1.44865 -1.97672 C -1.18856 0.67333 -1.40301 H -0.73388 1.45058 -1.97602 O -2.00158 -1.1669 -0.37241 O -2.00251 1.16684 -0.3717 C -2.5069 -0.00044 0.34251 H -3.60149 -0.00087 0.27339 H -2.07524 -0.00057 1.35254 Add virtual bond connecting atoms H16 and H11 Dist= 5.28D+00. Add virtual bond connecting atoms H18 and H8 Dist= 5.26D+00. Add virtual bond connecting atoms H23 and H5 Dist= 5.41D+00. Add virtual bond connecting atoms H23 and H6 Dist= 5.40D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3412 estimate D2E/DX2 ! ! R2 R(1,4) 1.4619 estimate D2E/DX2 ! ! R3 R(1,5) 1.0877 estimate D2E/DX2 ! ! R4 R(2,7) 1.4997 estimate D2E/DX2 ! ! R5 R(2,14) 1.0888 estimate D2E/DX2 ! ! R6 R(3,4) 1.3412 estimate D2E/DX2 ! ! R7 R(3,10) 1.4997 estimate D2E/DX2 ! ! R8 R(3,13) 1.0888 estimate D2E/DX2 ! ! R9 R(4,6) 1.0877 estimate D2E/DX2 ! ! R10 R(5,23) 2.8604 estimate D2E/DX2 ! ! R11 R(6,23) 2.8552 estimate D2E/DX2 ! ! R12 R(7,8) 1.11 estimate D2E/DX2 ! ! R13 R(7,9) 1.1109 estimate D2E/DX2 ! ! R14 R(7,10) 1.5431 estimate D2E/DX2 ! ! R15 R(8,18) 2.7837 estimate D2E/DX2 ! ! R16 R(10,11) 1.1099 estimate D2E/DX2 ! ! R17 R(10,12) 1.111 estimate D2E/DX2 ! ! R18 R(11,16) 2.7958 estimate D2E/DX2 ! ! R19 R(15,16) 1.0673 estimate D2E/DX2 ! ! R20 R(15,17) 1.3455 estimate D2E/DX2 ! ! R21 R(15,19) 1.4034 estimate D2E/DX2 ! ! R22 R(17,18) 1.0673 estimate D2E/DX2 ! ! R23 R(17,20) 1.4034 estimate D2E/DX2 ! ! R24 R(19,21) 1.4584 estimate D2E/DX2 ! ! R25 R(20,21) 1.4584 estimate D2E/DX2 ! ! R26 R(21,22) 1.0968 estimate D2E/DX2 ! ! R27 R(21,23) 1.0984 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.9642 estimate D2E/DX2 ! ! A2 A(2,1,5) 121.9992 estimate D2E/DX2 ! ! A3 A(4,1,5) 117.036 estimate D2E/DX2 ! ! A4 A(1,2,7) 123.3737 estimate D2E/DX2 ! ! A5 A(1,2,14) 121.8071 estimate D2E/DX2 ! ! A6 A(7,2,14) 114.8192 estimate D2E/DX2 ! ! A7 A(4,3,10) 123.3723 estimate D2E/DX2 ! ! A8 A(4,3,13) 121.807 estimate D2E/DX2 ! ! A9 A(10,3,13) 114.8208 estimate D2E/DX2 ! ! A10 A(1,4,3) 120.9644 estimate D2E/DX2 ! ! A11 A(1,4,6) 117.0367 estimate D2E/DX2 ! ! A12 A(3,4,6) 121.9982 estimate D2E/DX2 ! ! A13 A(1,5,23) 89.6876 estimate D2E/DX2 ! ! A14 A(4,6,23) 89.8595 estimate D2E/DX2 ! ! A15 A(2,7,8) 108.5032 estimate D2E/DX2 ! ! A16 A(2,7,9) 108.3696 estimate D2E/DX2 ! ! A17 A(2,7,10) 115.6602 estimate D2E/DX2 ! ! A18 A(8,7,9) 105.5366 estimate D2E/DX2 ! ! A19 A(8,7,10) 109.2227 estimate D2E/DX2 ! ! A20 A(9,7,10) 109.0708 estimate D2E/DX2 ! ! A21 A(7,8,18) 122.6777 estimate D2E/DX2 ! ! A22 A(3,10,7) 115.6609 estimate D2E/DX2 ! ! A23 A(3,10,11) 108.5445 estimate D2E/DX2 ! ! A24 A(3,10,12) 108.3289 estimate D2E/DX2 ! ! A25 A(7,10,11) 109.215 estimate D2E/DX2 ! ! A26 A(7,10,12) 109.0784 estimate D2E/DX2 ! ! A27 A(11,10,12) 105.5351 estimate D2E/DX2 ! ! A28 A(10,11,16) 122.0349 estimate D2E/DX2 ! ! A29 A(16,15,17) 136.7081 estimate D2E/DX2 ! ! A30 A(16,15,19) 112.6768 estimate D2E/DX2 ! ! A31 A(17,15,19) 110.6149 estimate D2E/DX2 ! ! A32 A(11,16,15) 103.4144 estimate D2E/DX2 ! ! A33 A(15,17,18) 136.7094 estimate D2E/DX2 ! ! A34 A(15,17,20) 110.6152 estimate D2E/DX2 ! ! A35 A(18,17,20) 112.6752 estimate D2E/DX2 ! ! A36 A(8,18,17) 103.2298 estimate D2E/DX2 ! ! A37 A(15,19,21) 106.2004 estimate D2E/DX2 ! ! A38 A(17,20,21) 106.2003 estimate D2E/DX2 ! ! A39 A(19,21,20) 106.2749 estimate D2E/DX2 ! ! A40 A(19,21,22) 108.3357 estimate D2E/DX2 ! ! A41 A(19,21,23) 108.3309 estimate D2E/DX2 ! ! A42 A(20,21,22) 108.3366 estimate D2E/DX2 ! ! A43 A(20,21,23) 108.3301 estimate D2E/DX2 ! ! A44 A(22,21,23) 116.7537 estimate D2E/DX2 ! ! A45 A(5,23,6) 50.7794 estimate D2E/DX2 ! ! A46 A(5,23,21) 130.2848 estimate D2E/DX2 ! ! A47 A(6,23,21) 130.2216 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -0.4219 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 179.5668 estimate D2E/DX2 ! ! D3 D(5,1,2,7) 179.8783 estimate D2E/DX2 ! ! D4 D(5,1,2,14) -0.133 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 0.1265 estimate D2E/DX2 ! ! D6 D(2,1,4,6) -179.5798 estimate D2E/DX2 ! ! D7 D(5,1,4,3) 179.8406 estimate D2E/DX2 ! ! D8 D(5,1,4,6) 0.1343 estimate D2E/DX2 ! ! D9 D(2,1,5,23) 118.3717 estimate D2E/DX2 ! ! D10 D(4,1,5,23) -61.3393 estimate D2E/DX2 ! ! D11 D(1,2,7,8) 123.1967 estimate D2E/DX2 ! ! D12 D(1,2,7,9) -122.677 estimate D2E/DX2 ! ! D13 D(1,2,7,10) 0.1072 estimate D2E/DX2 ! ! D14 D(14,2,7,8) -56.7927 estimate D2E/DX2 ! ! D15 D(14,2,7,9) 57.3336 estimate D2E/DX2 ! ! D16 D(14,2,7,10) -179.8822 estimate D2E/DX2 ! ! D17 D(10,3,4,1) 0.4959 estimate D2E/DX2 ! ! D18 D(10,3,4,6) -179.8125 estimate D2E/DX2 ! ! D19 D(13,3,4,1) -179.5722 estimate D2E/DX2 ! ! D20 D(13,3,4,6) 0.1193 estimate D2E/DX2 ! ! D21 D(4,3,10,7) -0.7659 estimate D2E/DX2 ! ! D22 D(4,3,10,11) -123.8785 estimate D2E/DX2 ! ! D23 D(4,3,10,12) 121.9968 estimate D2E/DX2 ! ! D24 D(13,3,10,7) 179.2979 estimate D2E/DX2 ! ! D25 D(13,3,10,11) 56.1853 estimate D2E/DX2 ! ! D26 D(13,3,10,12) -57.9394 estimate D2E/DX2 ! ! D27 D(1,4,6,23) 61.3728 estimate D2E/DX2 ! ! D28 D(3,4,6,23) -118.3303 estimate D2E/DX2 ! ! D29 D(1,5,23,6) 59.9328 estimate D2E/DX2 ! ! D30 D(1,5,23,21) -53.6993 estimate D2E/DX2 ! ! D31 D(4,6,23,5) -59.8975 estimate D2E/DX2 ! ! D32 D(4,6,23,21) 53.8563 estimate D2E/DX2 ! ! D33 D(2,7,8,18) -41.3358 estimate D2E/DX2 ! ! D34 D(9,7,8,18) -157.3101 estimate D2E/DX2 ! ! D35 D(10,7,8,18) 85.5548 estimate D2E/DX2 ! ! D36 D(2,7,10,3) 0.4499 estimate D2E/DX2 ! ! D37 D(2,7,10,11) 123.2085 estimate D2E/DX2 ! ! D38 D(2,7,10,12) -121.9156 estimate D2E/DX2 ! ! D39 D(8,7,10,3) -122.2596 estimate D2E/DX2 ! ! D40 D(8,7,10,11) 0.499 estimate D2E/DX2 ! ! D41 D(8,7,10,12) 115.375 estimate D2E/DX2 ! ! D42 D(9,7,10,3) 122.8625 estimate D2E/DX2 ! ! D43 D(9,7,10,11) -114.3789 estimate D2E/DX2 ! ! D44 D(9,7,10,12) 0.4971 estimate D2E/DX2 ! ! D45 D(7,8,18,17) -32.7008 estimate D2E/DX2 ! ! D46 D(3,10,11,16) 41.6819 estimate D2E/DX2 ! ! D47 D(7,10,11,16) -85.2328 estimate D2E/DX2 ! ! D48 D(12,10,11,16) 157.6278 estimate D2E/DX2 ! ! D49 D(10,11,16,15) 32.3171 estimate D2E/DX2 ! ! D50 D(17,15,16,11) 65.2436 estimate D2E/DX2 ! ! D51 D(19,15,16,11) -114.5795 estimate D2E/DX2 ! ! D52 D(16,15,17,18) 0.016 estimate D2E/DX2 ! ! D53 D(16,15,17,20) -179.8215 estimate D2E/DX2 ! ! D54 D(19,15,17,18) 179.8415 estimate D2E/DX2 ! ! D55 D(19,15,17,20) 0.0041 estimate D2E/DX2 ! ! D56 D(16,15,19,21) 177.9693 estimate D2E/DX2 ! ! D57 D(17,15,19,21) -1.9011 estimate D2E/DX2 ! ! D58 D(15,17,18,8) -65.1669 estimate D2E/DX2 ! ! D59 D(20,17,18,8) 114.6683 estimate D2E/DX2 ! ! D60 D(15,17,20,21) 1.8947 estimate D2E/DX2 ! ! D61 D(18,17,20,21) -177.9845 estimate D2E/DX2 ! ! D62 D(15,19,21,20) 2.963 estimate D2E/DX2 ! ! D63 D(15,19,21,22) 119.1955 estimate D2E/DX2 ! ! D64 D(15,19,21,23) -113.2595 estimate D2E/DX2 ! ! D65 D(17,20,21,19) -2.9607 estimate D2E/DX2 ! ! D66 D(17,20,21,22) -119.1925 estimate D2E/DX2 ! ! D67 D(17,20,21,23) 113.2623 estimate D2E/DX2 ! ! D68 D(19,21,23,5) 91.5731 estimate D2E/DX2 ! ! D69 D(19,21,23,6) 23.2108 estimate D2E/DX2 ! ! D70 D(20,21,23,5) -23.3103 estimate D2E/DX2 ! ! D71 D(20,21,23,6) -91.6725 estimate D2E/DX2 ! ! D72 D(22,21,23,5) -145.8689 estimate D2E/DX2 ! ! D73 D(22,21,23,6) 145.7688 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.883368 0.730359 1.561154 2 6 0 1.558471 1.420814 0.630455 3 6 0 1.557215 -1.421103 0.628242 4 6 0 0.881665 -0.731498 1.559248 5 1 0 0.311963 1.224427 2.343792 6 1 0 0.307281 -1.226280 2.339248 7 6 0 2.357764 0.771871 -0.459996 8 1 0 1.979012 1.134946 -1.438155 9 1 0 3.404520 1.137625 -0.391885 10 6 0 2.361716 -0.771176 -0.457772 11 1 0 1.993370 -1.138823 -1.438115 12 1 0 3.409711 -1.131515 -0.379526 13 1 0 1.559784 -2.509746 0.609800 14 1 0 1.563471 2.509494 0.614786 15 6 0 -1.187978 -0.672131 -1.403381 16 1 0 -0.732465 -1.448653 -1.976715 17 6 0 -1.188556 0.673333 -1.403009 18 1 0 -0.733883 1.450577 -1.976024 19 8 0 -2.001580 -1.166897 -0.372409 20 8 0 -2.002510 1.166837 -0.371704 21 6 0 -2.506896 -0.000443 0.342510 22 1 0 -3.601490 -0.000868 0.273389 23 1 0 -2.075241 -0.000566 1.352537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341154 0.000000 3 C 2.439915 2.841918 0.000000 4 C 1.461859 2.439912 1.341154 0.000000 5 H 1.087717 2.127880 3.390073 2.183051 0.000000 6 H 2.183058 3.390067 2.127870 1.087716 2.450716 7 C 2.502122 1.499693 2.575709 2.918276 3.500191 8 H 3.218692 2.130193 3.313804 3.697595 4.134027 9 H 3.215033 2.129148 3.316668 3.696666 4.129815 10 C 2.918250 2.575706 1.499684 2.502098 4.004083 11 H 3.704262 3.319618 2.130668 3.222730 4.766015 12 H 3.689881 3.310821 2.128661 3.210899 4.750049 13 H 3.443965 3.930614 1.088802 2.126843 4.302073 14 H 2.126846 1.088804 3.930625 3.443965 2.491411 15 C 3.878907 4.007479 3.496360 3.614432 4.459603 16 H 4.458198 4.503284 3.468313 3.952564 5.186807 17 C 3.616958 3.498551 4.006482 3.877413 4.073546 18 H 3.955483 3.471240 4.503096 4.457532 4.450365 19 O 3.957420 4.513972 3.705529 3.497710 4.295190 20 O 3.500678 3.708020 4.513199 3.956099 3.568476 21 C 3.676011 4.316259 4.314732 3.673859 3.667615 22 H 4.723027 5.364128 5.362390 4.720798 4.593804 23 H 3.054691 3.968071 3.967022 3.052914 2.860409 6 7 8 9 10 6 H 0.000000 7 C 4.004105 0.000000 8 H 4.758030 1.109987 0.000000 9 H 4.758153 1.110906 1.768265 0.000000 10 C 3.500163 1.543054 2.177364 2.176075 0.000000 11 H 4.137513 2.177212 2.273814 2.875440 1.109917 12 H 4.126231 2.176223 2.881743 2.269180 1.110973 13 H 2.491393 3.542633 4.201625 4.208294 2.192129 14 H 4.302068 2.192120 2.505319 2.506965 3.542650 15 C 4.068188 3.943020 3.646445 5.038787 3.674822 16 H 4.445004 4.096423 3.783799 5.129831 3.512851 17 C 4.455395 3.670881 3.201220 4.725916 3.947722 18 H 5.183740 3.509596 2.783653 4.442276 4.101708 19 O 3.561945 4.771831 4.720107 5.876829 4.382035 20 O 4.290851 4.379016 4.121996 5.407147 4.775958 21 C 3.661862 4.990531 4.958150 6.064600 4.993782 22 H 4.587799 6.053733 5.946550 7.129020 6.057045 23 H 2.855238 4.851131 5.051170 5.862275 4.853622 11 12 13 14 15 11 H 0.000000 12 H 1.768244 0.000000 13 H 2.502275 2.510083 0.000000 14 H 4.208258 4.201691 5.019244 0.000000 15 C 3.215584 4.732659 3.870391 4.665427 0.000000 16 H 2.795758 4.450754 3.615299 5.258719 1.067329 17 C 3.661939 5.044705 4.662270 3.875131 1.345464 18 H 3.798980 5.136670 5.256572 3.620972 2.244997 19 O 4.134748 5.411411 3.930813 5.215361 1.403440 20 O 4.735014 5.880019 5.212538 3.936002 2.260448 21 C 4.971813 6.066869 4.786014 4.789760 2.288852 22 H 5.960423 7.131732 5.748599 5.752851 3.014497 23 H 5.063296 5.862063 4.478956 4.481618 2.972090 16 17 18 19 20 16 H 0.000000 17 C 2.244990 0.000000 18 H 2.899230 1.067325 0.000000 19 O 2.064906 2.260440 3.321115 0.000000 20 O 3.321124 1.403445 2.064889 2.333734 0.000000 21 C 3.259559 2.288849 3.259545 1.458447 1.458441 22 H 3.923054 3.014483 3.922974 2.082400 2.082407 23 H 3.870907 2.972101 3.870966 2.083553 2.083537 21 22 23 21 C 0.000000 22 H 1.096774 0.000000 23 H 1.098399 1.869224 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 1.108174 0.730454 1.383453 2 6 0 1.603206 1.420871 0.345686 3 6 0 1.601645 -1.421046 0.343880 4 6 0 1.106192 -0.731403 1.381961 5 1 0 0.688225 1.224555 2.256744 6 1 0 0.682862 -1.226152 2.253248 7 6 0 2.191421 0.771883 -0.871646 8 1 0 1.641485 1.134898 -1.764877 9 1 0 3.233153 1.137658 -0.994588 10 6 0 2.195752 -0.771164 -0.870099 11 1 0 1.655673 -1.138871 -1.767329 12 1 0 3.240561 -1.131481 -0.983263 13 1 0 1.600855 -2.509690 0.325332 14 1 0 1.605251 2.509550 0.329315 15 6 0 -1.466593 -0.672232 -1.156029 16 1 0 -1.122633 -1.448777 -1.802450 17 6 0 -1.467130 0.673232 -1.155626 18 1 0 -1.123980 1.450453 -1.801658 19 8 0 -2.079639 -1.166956 0.005464 20 8 0 -2.080489 1.166778 0.006210 21 6 0 -2.446899 -0.000472 0.800137 22 1 0 -3.535869 -0.000920 0.930746 23 1 0 -1.839166 -0.000533 1.715091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7388473 0.7713399 0.7488862 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.094144562665 1.380358798197 2.614347576350 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.029620011129 2.685056593871 0.653251459120 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.026671349880 -2.685388487189 0.649838341572 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.090400463529 -1.382150823360 2.611527672635 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 1.300557088164 2.314073323220 4.264628419962 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 1.290422665003 -2.317092348980 4.258021002426 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 4.141184990658 1.458646722155 -1.647172763189 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 3.101956798414 2.144646645925 -3.335134945007 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 6.109774076820 2.149862823493 -1.879499391696 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 4.149369993077 -1.457289156648 -1.644248677643 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 3.128768272381 -2.152153572740 -3.339767974020 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 6.123773082878 -2.138188893446 -1.858096845925 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 3.025178102269 -4.742627411661 0.614788576103 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.033484704174 4.742362198620 0.622315532860 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -2.771458880468 -1.270334040875 -2.184578089215 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 -2.121469660279 -2.737791664355 -3.406136473958 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 -2.772473725201 1.272224455800 -2.183815897052 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -2.124014977682 2.740959047302 -3.404640464932 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 -3.929948853950 -2.205227500191 0.010326189289 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 -3.931553805676 2.204890661345 0.011734406444 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 -4.623969442736 -0.000892342394 1.512038892023 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -6.681823877383 -0.001738354843 1.758854672255 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -3.475520932961 -0.001007399106 3.241052038466 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7299831422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561797274362E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9985 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17686 -1.07175 -1.06692 -0.97583 -0.95399 Alpha occ. eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 Alpha occ. eigenvalues -- -0.65695 -0.63378 -0.62701 -0.58866 -0.57864 Alpha occ. eigenvalues -- -0.57441 -0.57337 -0.53426 -0.51070 -0.50330 Alpha occ. eigenvalues -- -0.49019 -0.48527 -0.46286 -0.46275 -0.45723 Alpha occ. eigenvalues -- -0.42838 -0.41701 -0.41268 -0.32135 -0.31696 Alpha virt. eigenvalues -- 0.02288 0.03219 0.05458 0.07658 0.08243 Alpha virt. eigenvalues -- 0.10452 0.14573 0.15272 0.15702 0.16996 Alpha virt. eigenvalues -- 0.17099 0.17972 0.18263 0.18745 0.19428 Alpha virt. eigenvalues -- 0.20492 0.20647 0.21213 0.21675 0.21721 Alpha virt. eigenvalues -- 0.22195 0.22878 0.23244 0.23602 0.24228 Alpha virt. eigenvalues -- 0.24238 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17686 -1.07175 -1.06692 -0.97583 -0.95399 1 1 C 1S 0.01106 0.34784 0.00268 -0.07688 0.40379 2 1PX -0.00284 0.05147 -0.00063 0.00156 -0.00721 3 1PY -0.00208 -0.04414 0.00192 0.01382 -0.07108 4 1PZ -0.00296 -0.10802 -0.00120 -0.00333 0.01370 5 2 C 1S 0.00802 0.36478 0.00428 -0.01875 0.07208 6 1PX -0.00263 -0.00108 -0.00138 0.01300 -0.09882 7 1PY -0.00304 -0.11731 0.00003 0.00815 -0.03228 8 1PZ 0.00024 0.00302 -0.00019 -0.03478 0.20458 9 3 C 1S 0.00803 0.36478 -0.00435 -0.01919 0.07189 10 1PX -0.00264 -0.00074 0.00139 0.01304 -0.09919 11 1PY 0.00304 0.11731 0.00001 -0.00813 0.03212 12 1PZ 0.00025 0.00327 0.00017 -0.03474 0.20442 13 4 C 1S 0.01109 0.34784 -0.00277 -0.07712 0.40368 14 1PX -0.00285 0.05177 0.00063 0.00149 -0.00704 15 1PY 0.00207 0.04422 0.00192 -0.01366 0.07114 16 1PZ -0.00296 -0.10785 0.00122 -0.00329 0.01388 17 5 H 1S 0.00527 0.10446 0.00167 -0.03542 0.17669 18 6 H 1S 0.00530 0.10446 -0.00172 -0.03554 0.17664 19 7 C 1S 0.00660 0.37397 0.00219 0.05286 -0.38709 20 1PX -0.00215 -0.03528 -0.00087 0.00074 -0.03500 21 1PY -0.00091 -0.05371 0.00134 -0.00902 0.07167 22 1PZ 0.00112 0.07253 0.00031 -0.01509 0.07077 23 8 H 1S 0.00408 0.14414 0.00198 0.03254 -0.18336 24 9 H 1S 0.00200 0.14323 0.00080 0.02359 -0.18371 25 10 C 1S 0.00657 0.37396 -0.00220 0.05247 -0.38719 26 1PX -0.00215 -0.03582 0.00087 0.00080 -0.03467 27 1PY 0.00092 0.05366 0.00134 0.00922 -0.07166 28 1PZ 0.00112 0.07231 -0.00033 -0.01512 0.07084 29 11 H 1S 0.00402 0.14399 -0.00195 0.03222 -0.18369 30 12 H 1S 0.00199 0.14336 -0.00080 0.02338 -0.18349 31 13 H 1S 0.00271 0.11666 -0.00227 -0.00423 0.01538 32 14 H 1S 0.00271 0.11666 0.00224 -0.00404 0.01546 33 15 C 1S 0.30206 0.00779 -0.15622 0.46105 0.07850 34 1PX -0.08437 0.01143 0.06784 0.02859 0.00491 35 1PY 0.07648 0.00207 0.11889 0.12817 0.02536 36 1PZ 0.16132 -0.00600 -0.12897 -0.06008 -0.00944 37 16 H 1S 0.06510 0.00893 -0.06386 0.19027 0.02885 38 17 C 1S 0.30205 0.00784 0.15623 0.46107 0.07843 39 1PX -0.08430 0.01143 -0.06793 0.02870 0.00488 40 1PY -0.07665 -0.00202 0.11876 -0.12809 -0.02540 41 1PZ 0.16127 -0.00600 0.12905 -0.06017 -0.00942 42 18 H 1S 0.06511 0.00898 0.06387 0.19031 0.02875 43 19 O 1S 0.47987 -0.01987 -0.62719 -0.14663 -0.03509 44 1PX 0.03640 0.00367 -0.03444 0.11762 0.02286 45 1PY 0.21687 -0.00591 -0.09026 -0.05695 -0.00858 46 1PZ -0.05999 -0.00033 0.05828 -0.23561 -0.03785 47 20 O 1S 0.47985 -0.01979 0.62721 -0.14666 -0.03499 48 1PX 0.03655 0.00367 0.03450 0.11759 0.02281 49 1PY -0.21680 0.00590 -0.09021 0.05720 0.00859 50 1PZ -0.06012 -0.00034 -0.05833 -0.23558 -0.03781 51 21 C 1S 0.32723 -0.00994 0.00001 -0.41512 -0.06456 52 1PX 0.08503 0.00156 -0.00009 0.01495 0.00865 53 1PY 0.00008 0.00001 0.24488 0.00001 0.00003 54 1PZ -0.17703 0.00854 0.00007 -0.02360 0.00413 55 22 H 1S 0.09974 -0.00447 0.00000 -0.19052 -0.03226 56 23 H 1S 0.10179 0.00388 0.00000 -0.18798 -0.01638 6 7 8 9 10 O O O O O Eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 1 1 C 1S -0.26338 -0.00843 0.05085 0.28164 -0.21205 2 1PX -0.04710 -0.00920 0.00246 -0.00091 0.10258 3 1PY -0.17960 -0.00218 0.03252 0.17858 0.24020 4 1PZ 0.09831 0.00663 -0.00089 0.00172 -0.21313 5 2 C 1S -0.46846 -0.01458 0.01585 0.03387 0.36167 6 1PX 0.01127 -0.00107 -0.01759 -0.13650 0.00840 7 1PY 0.00240 0.00154 -0.00273 -0.01458 0.14444 8 1PZ -0.02423 -0.00549 0.04769 0.28373 -0.01756 9 3 C 1S 0.46848 -0.01447 -0.01564 -0.03389 0.36167 10 1PX -0.01106 -0.00114 0.01780 0.13767 0.00815 11 1PY 0.00240 -0.00154 -0.00276 -0.01436 -0.14442 12 1PZ 0.02439 -0.00534 -0.04769 -0.28317 -0.01776 13 4 C 1S 0.26347 -0.00822 -0.05103 -0.28163 -0.21203 14 1PX 0.04701 -0.00922 -0.00228 0.00165 0.10228 15 1PY -0.17951 0.00205 0.03238 0.17859 -0.24005 16 1PZ -0.09849 0.00663 0.00084 -0.00122 -0.21345 17 5 H 1S -0.11283 0.00226 0.03055 0.17394 -0.15869 18 6 H 1S 0.11286 0.00242 -0.03068 -0.17394 -0.15867 19 7 C 1S -0.23709 0.00268 -0.05153 -0.35240 -0.14035 20 1PX 0.03677 -0.00140 0.00070 -0.01504 -0.08388 21 1PY -0.14263 -0.00203 -0.02807 -0.19321 0.16550 22 1PZ -0.07516 -0.00814 0.00969 0.03278 0.17367 23 8 H 1S -0.10922 0.00722 -0.03658 -0.20333 -0.08978 24 9 H 1S -0.10851 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23 8 H 1S 0.86661 24 9 H 1S 0.86170 25 10 C 1S 1.08208 26 1PX 1.12074 27 1PY 0.99707 28 1PZ 1.05502 29 11 H 1S 0.86667 30 12 H 1S 0.86156 31 13 H 1S 0.86606 32 14 H 1S 0.86607 33 15 C 1S 1.11921 34 1PX 1.02814 35 1PY 0.97827 36 1PZ 0.89578 37 16 H 1S 0.81484 38 17 C 1S 1.11921 39 1PX 1.02818 40 1PY 0.97848 41 1PZ 0.89570 42 18 H 1S 0.81486 43 19 O 1S 1.85888 44 1PX 1.76833 45 1PY 1.38854 46 1PZ 1.38091 47 20 O 1S 1.85888 48 1PX 1.76836 49 1PY 1.38847 50 1PZ 1.38093 51 21 C 1S 1.12958 52 1PX 1.05791 53 1PY 0.69040 54 1PZ 0.91912 55 22 H 1S 0.86992 56 23 H 1S 0.86752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163065 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.127543 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.127573 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163032 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859978 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859979 7 C 0.000000 0.000000 0.000000 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H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.866064 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.866073 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.021406 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.814840 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.021558 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.814858 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.396657 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.396637 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.797009 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.869915 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867522 Mulliken charges: 1 1 C -0.163065 2 C -0.127543 3 C -0.127573 4 C -0.163032 5 H 0.140022 6 H 0.140021 7 C -0.254845 8 H 0.133389 9 H 0.138304 10 C -0.254911 11 H 0.133327 12 H 0.138444 13 H 0.133936 14 H 0.133927 15 C -0.021406 16 H 0.185160 17 C -0.021558 18 H 0.185142 19 O -0.396657 20 O -0.396637 21 C 0.202991 22 H 0.130085 23 H 0.132478 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023043 2 C 0.006384 3 C 0.006363 4 C -0.023011 7 C 0.016849 10 C 0.016860 15 C 0.163754 17 C 0.163585 19 O -0.396657 20 O -0.396637 21 C 0.465553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7093 Y= 0.0000 Z= -0.9652 Tot= 1.1978 N-N= 3.607299831422D+02 E-N=-6.454730492834D+02 KE=-3.713614118449D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.176865 -1.008461 2 O -1.071745 -1.115337 3 O -1.066924 -0.858716 4 O -0.975834 -0.928206 5 O -0.953992 -0.994816 6 O -0.948974 -0.985811 7 O -0.881860 -0.795645 8 O -0.810620 -0.722674 9 O -0.798769 -0.821166 10 O -0.760231 -0.786401 11 O -0.656946 -0.597410 12 O -0.633785 -0.622467 13 O -0.627013 -0.593542 14 O -0.588656 -0.651757 15 O -0.578640 -0.479415 16 O -0.574407 -0.507426 17 O -0.573367 -0.582908 18 O -0.534259 -0.496547 19 O -0.510704 -0.533133 20 O -0.503300 -0.436537 21 O -0.490192 -0.324364 22 O -0.485268 -0.506574 23 O -0.462863 -0.443953 24 O -0.462751 -0.481478 25 O -0.457231 -0.317060 26 O -0.428376 -0.446914 27 O -0.417007 -0.443575 28 O -0.412677 -0.450065 29 O -0.321351 -0.379975 30 O -0.316963 -0.255738 31 V 0.022880 -0.301518 32 V 0.032189 -0.251490 33 V 0.054581 -0.180187 34 V 0.076582 -0.141256 35 V 0.082435 -0.261576 36 V 0.104518 -0.126047 37 V 0.145732 -0.211860 38 V 0.152717 -0.222087 39 V 0.157019 -0.099339 40 V 0.169962 -0.200894 41 V 0.170991 -0.218042 42 V 0.179717 -0.268847 43 V 0.182634 -0.196446 44 V 0.187451 -0.243367 45 V 0.194275 -0.268777 46 V 0.204925 -0.217732 47 V 0.206469 -0.247366 48 V 0.212130 -0.215998 49 V 0.216746 -0.258955 50 V 0.217210 -0.244096 51 V 0.221946 -0.265445 52 V 0.228780 -0.257969 53 V 0.232440 -0.255524 54 V 0.236016 -0.236382 55 V 0.242284 -0.194121 56 V 0.242383 -0.226674 Total kinetic energy from orbitals=-3.713614118449D+01 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 0.000116161 -0.000000490 0.000059873 2 6 0.000113392 0.000000213 0.000053715 3 6 0.000101527 -0.000000517 0.000047234 4 6 0.000104116 -0.000000099 0.000050164 5 1 0.000011503 -0.000000440 0.000005262 6 1 0.000008218 -0.000000163 0.000003947 7 6 0.000083885 0.000000745 0.000033500 8 1 0.000004757 -0.000002388 0.000006663 9 1 0.000003751 0.000000475 -0.000001167 10 6 0.000107716 0.000000970 0.000051469 11 1 0.000011579 -0.000001158 0.000004174 12 1 0.000009009 0.000001513 0.000005990 13 1 0.000008070 -0.000000216 0.000003657 14 1 0.000010516 -0.000000407 0.000005384 15 6 -0.000161821 0.000000223 -0.000080942 16 1 -0.000018122 0.000001489 -0.000006746 17 6 -0.000162941 0.000000894 -0.000082700 18 1 -0.000018587 -0.000001819 -0.000006507 19 8 -0.000133998 0.000005379 -0.000062108 20 8 -0.000137327 -0.000004563 -0.000064175 21 6 -0.000059786 0.000000241 -0.000020025 22 1 0.000001736 -0.000000022 0.000003906 23 1 -0.000003354 0.000000139 -0.000010566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162941 RMS 0.000053542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262982 RMS 0.000061268 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00496 0.00828 0.01049 0.01067 0.01103 Eigenvalues --- 0.01152 0.01366 0.01479 0.01581 0.01673 Eigenvalues --- 0.01717 0.01983 0.02012 0.02403 0.02792 Eigenvalues --- 0.03161 0.03590 0.03665 0.04937 0.05112 Eigenvalues --- 0.05559 0.05580 0.06742 0.07428 0.08099 Eigenvalues --- 0.08162 0.08251 0.08939 0.08968 0.09958 Eigenvalues --- 0.11436 0.13384 0.14590 0.16000 0.16000 Eigenvalues --- 0.17907 0.18253 0.20844 0.20854 0.22137 Eigenvalues --- 0.26845 0.28853 0.30471 0.31021 0.31185 Eigenvalues --- 0.31962 0.32348 0.32497 0.32504 0.33395 Eigenvalues --- 0.34041 0.34067 0.34949 0.34951 0.34951 Eigenvalues --- 0.35058 0.36419 0.36672 0.41255 0.43717 Eigenvalues --- 0.51484 0.52293 0.55004 RFO step: Lambda=-2.08279617D-05 EMin= 4.96153376D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00469853 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53441 0.00000 0.00000 0.00001 0.00001 2.53442 R2 2.76251 -0.00004 0.00000 0.00016 0.00016 2.76267 R3 2.05549 -0.00001 0.00000 0.00008 0.00007 2.05556 R4 2.83401 -0.00003 0.00000 -0.00012 -0.00012 2.83389 R5 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R6 2.53441 -0.00001 0.00000 0.00000 0.00000 2.53442 R7 2.83399 -0.00003 0.00000 -0.00012 -0.00012 2.83387 R8 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R9 2.05549 -0.00001 0.00000 0.00009 0.00009 2.05557 R10 5.40539 0.00017 0.00000 0.01465 0.01465 5.42004 R11 5.39562 0.00017 0.00000 0.01407 0.01407 5.40969 R12 2.09757 0.00013 0.00000 0.00040 0.00040 2.09797 R13 2.09931 0.00000 0.00000 0.00001 0.00001 2.09932 R14 2.91595 0.00000 0.00000 -0.00004 -0.00004 2.91591 R15 5.26034 0.00021 0.00000 0.01989 0.01989 5.28023 R16 2.09744 0.00013 0.00000 0.00038 0.00038 2.09782 R17 2.09943 0.00001 0.00000 0.00003 0.00003 2.09946 R18 5.28322 0.00021 0.00000 0.02044 0.02044 5.30366 R19 2.01696 0.00004 0.00000 0.00010 0.00010 2.01706 R20 2.54256 -0.00001 0.00000 -0.00001 -0.00001 2.54255 R21 2.65212 0.00002 0.00000 0.00005 0.00005 2.65217 R22 2.01695 0.00004 0.00000 0.00007 0.00007 2.01702 R23 2.65213 0.00002 0.00000 0.00005 0.00005 2.65218 R24 2.75607 0.00000 0.00000 -0.00003 -0.00003 2.75604 R25 2.75605 0.00000 0.00000 -0.00004 -0.00004 2.75602 R26 2.07260 0.00000 0.00000 -0.00001 -0.00001 2.07260 R27 2.07567 0.00026 0.00000 0.00081 0.00081 2.07648 A1 2.11122 0.00001 0.00000 -0.00004 -0.00004 2.11119 A2 2.12929 0.00003 0.00000 -0.00047 -0.00047 2.12882 A3 2.04266 -0.00004 0.00000 0.00051 0.00050 2.04317 A4 2.15328 -0.00002 0.00000 0.00003 0.00003 2.15331 A5 2.12594 0.00001 0.00000 0.00000 0.00000 2.12593 A6 2.00397 0.00001 0.00000 -0.00003 -0.00003 2.00395 A7 2.15325 -0.00002 0.00000 0.00004 0.00004 2.15329 A8 2.12593 0.00001 0.00000 -0.00001 -0.00001 2.12593 A9 2.00400 0.00001 0.00000 -0.00003 -0.00003 2.00397 A10 2.11123 0.00001 0.00000 -0.00005 -0.00005 2.11118 A11 2.04268 -0.00004 0.00000 0.00054 0.00053 2.04321 A12 2.12927 0.00003 0.00000 -0.00049 -0.00049 2.12878 A13 1.56534 0.00006 0.00000 0.00133 0.00133 1.56668 A14 1.56834 0.00006 0.00000 0.00140 0.00140 1.56975 A15 1.89374 -0.00001 0.00000 0.00021 0.00021 1.89394 A16 1.89141 0.00000 0.00000 -0.00006 -0.00006 1.89135 A17 2.01865 0.00001 0.00000 0.00001 0.00001 2.01866 A18 1.84196 0.00003 0.00000 0.00003 0.00003 1.84199 A19 1.90630 -0.00003 0.00000 -0.00008 -0.00007 1.90622 A20 1.90364 0.00000 0.00000 -0.00011 -0.00011 1.90353 A21 2.14113 0.00014 0.00000 0.00206 0.00206 2.14319 A22 2.01866 0.00001 0.00000 0.00003 0.00003 2.01870 A23 1.89446 -0.00001 0.00000 0.00002 0.00002 1.89448 A24 1.89070 0.00000 0.00000 0.00002 0.00002 1.89071 A25 1.90616 -0.00003 0.00000 -0.00017 -0.00017 1.90599 A26 1.90378 0.00000 0.00000 -0.00003 -0.00003 1.90375 A27 1.84193 0.00003 0.00000 0.00014 0.00014 1.84208 A28 2.12991 0.00014 0.00000 0.00186 0.00186 2.13177 A29 2.38601 -0.00003 0.00000 -0.00004 -0.00004 2.38596 A30 1.96658 0.00003 0.00000 0.00008 0.00008 1.96666 A31 1.93059 0.00000 0.00000 -0.00004 -0.00004 1.93056 A32 1.80492 0.00004 0.00000 0.00130 0.00130 1.80622 A33 2.38603 -0.00003 0.00000 -0.00005 -0.00005 2.38598 A34 1.93060 0.00000 0.00000 -0.00001 -0.00002 1.93058 A35 1.96655 0.00003 0.00000 0.00006 0.00006 1.96662 A36 1.80170 0.00004 0.00000 0.00122 0.00122 1.80292 A37 1.85355 -0.00001 0.00000 -0.00007 -0.00007 1.85348 A38 1.85355 -0.00001 0.00000 -0.00008 -0.00008 1.85347 A39 1.85485 0.00001 0.00000 -0.00003 -0.00003 1.85481 A40 1.89081 -0.00003 0.00000 -0.00062 -0.00062 1.89019 A41 1.89073 0.00000 0.00000 0.00088 0.00088 1.89161 A42 1.89083 -0.00003 0.00000 -0.00063 -0.00063 1.89020 A43 1.89072 0.00000 0.00000 0.00089 0.00090 1.89161 A44 2.03774 0.00004 0.00000 -0.00046 -0.00046 2.03727 A45 0.88627 -0.00007 0.00000 -0.00208 -0.00208 0.88419 A46 2.27390 0.00011 0.00000 0.00233 0.00233 2.27623 A47 2.27280 0.00011 0.00000 0.00226 0.00226 2.27505 D1 -0.00736 0.00005 0.00000 0.00225 0.00225 -0.00512 D2 3.13403 -0.00002 0.00000 -0.00017 -0.00017 3.13386 D3 3.13947 0.00011 0.00000 0.00319 0.00319 -3.14052 D4 -0.00232 0.00004 0.00000 0.00078 0.00078 -0.00154 D5 0.00221 0.00000 0.00000 0.00025 0.00025 0.00245 D6 -3.13426 0.00006 0.00000 0.00082 0.00083 -3.13343 D7 3.13881 -0.00005 0.00000 -0.00066 -0.00066 3.13815 D8 0.00234 0.00000 0.00000 -0.00008 -0.00008 0.00226 D9 2.06598 -0.00008 0.00000 -0.00104 -0.00104 2.06494 D10 -1.07057 -0.00002 0.00000 -0.00013 -0.00012 -1.07070 D11 2.15019 -0.00009 0.00000 -0.00242 -0.00242 2.14777 D12 -2.14112 -0.00006 0.00000 -0.00231 -0.00231 -2.14342 D13 0.00187 -0.00005 0.00000 -0.00249 -0.00249 -0.00062 D14 -0.99122 -0.00003 0.00000 -0.00015 -0.00015 -0.99137 D15 1.00066 0.00001 0.00000 -0.00004 -0.00004 1.00062 D16 -3.13954 0.00001 0.00000 -0.00023 -0.00023 -3.13976 D17 0.00865 -0.00005 0.00000 -0.00234 -0.00234 0.00631 D18 -3.13832 -0.00011 0.00000 -0.00295 -0.00295 -3.14127 D19 -3.13413 0.00002 0.00000 -0.00004 -0.00004 -3.13417 D20 0.00208 -0.00004 0.00000 -0.00065 -0.00065 0.00143 D21 -0.01337 0.00004 0.00000 0.00187 0.00187 -0.01149 D22 -2.16209 0.00009 0.00000 0.00206 0.00206 -2.16003 D23 2.12925 0.00005 0.00000 0.00187 0.00187 2.13112 D24 3.12934 -0.00002 0.00000 -0.00028 -0.00028 3.12906 D25 0.98062 0.00003 0.00000 -0.00009 -0.00009 0.98053 D26 -1.01123 -0.00001 0.00000 -0.00028 -0.00028 -1.01151 D27 1.07116 0.00002 0.00000 0.00041 0.00041 1.07157 D28 -2.06525 0.00007 0.00000 0.00100 0.00099 -2.06426 D29 1.04602 0.00003 0.00000 -0.00106 -0.00106 1.04497 D30 -0.93723 -0.00003 0.00000 -0.00185 -0.00185 -0.93908 D31 -1.04541 -0.00003 0.00000 0.00106 0.00105 -1.04436 D32 0.93997 0.00003 0.00000 0.00199 0.00199 0.94196 D33 -0.72145 -0.00002 0.00000 -0.00118 -0.00118 -0.72262 D34 -2.74558 -0.00003 0.00000 -0.00122 -0.00122 -2.74680 D35 1.49321 -0.00004 0.00000 -0.00107 -0.00107 1.49214 D36 0.00785 0.00001 0.00000 0.00046 0.00046 0.00831 D37 2.15039 -0.00003 0.00000 0.00037 0.00037 2.15077 D38 -2.12783 0.00000 0.00000 0.00044 0.00044 -2.12739 D39 -2.13383 0.00004 0.00000 0.00024 0.00024 -2.13359 D40 0.00871 0.00000 0.00000 0.00015 0.00015 0.00886 D41 2.01367 0.00003 0.00000 0.00021 0.00021 2.01389 D42 2.14436 0.00001 0.00000 0.00031 0.00031 2.14466 D43 -1.99629 -0.00003 0.00000 0.00022 0.00022 -1.99607 D44 0.00868 0.00000 0.00000 0.00028 0.00028 0.00896 D45 -0.57074 0.00000 0.00000 -0.00018 -0.00017 -0.57091 D46 0.72749 0.00002 0.00000 0.00129 0.00129 0.72878 D47 -1.48759 0.00004 0.00000 0.00135 0.00135 -1.48624 D48 2.75112 0.00003 0.00000 0.00139 0.00139 2.75252 D49 0.56404 0.00000 0.00000 -0.00010 -0.00010 0.56394 D50 1.13872 -0.00002 0.00000 -0.00082 -0.00082 1.13789 D51 -1.99979 0.00009 0.00000 0.00170 0.00169 -1.99809 D52 0.00028 0.00000 0.00000 -0.00006 -0.00006 0.00022 D53 -3.13848 0.00010 0.00000 0.00246 0.00246 -3.13602 D54 3.13883 -0.00010 0.00000 -0.00254 -0.00254 3.13629 D55 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00005 D56 3.10615 -0.00013 0.00000 -0.00413 -0.00413 3.10202 D57 -0.03318 -0.00005 0.00000 -0.00229 -0.00229 -0.03547 D58 -1.13738 0.00002 0.00000 0.00099 0.00100 -1.13638 D59 2.00134 -0.00009 0.00000 -0.00156 -0.00156 1.99978 D60 0.03307 0.00005 0.00000 0.00233 0.00233 0.03539 D61 -3.10642 0.00013 0.00000 0.00420 0.00420 -3.10222 D62 0.05171 0.00008 0.00000 0.00359 0.00359 0.05531 D63 2.08035 0.00004 0.00000 0.00255 0.00255 2.08290 D64 -1.97675 0.00007 0.00000 0.00214 0.00214 -1.97461 D65 -0.05167 -0.00008 0.00000 -0.00361 -0.00361 -0.05528 D66 -2.08030 -0.00004 0.00000 -0.00256 -0.00256 -2.08286 D67 1.97680 -0.00008 0.00000 -0.00217 -0.00217 1.97464 D68 1.59825 0.00001 0.00000 0.00019 0.00019 1.59844 D69 0.40510 -0.00001 0.00000 0.00053 0.00053 0.40563 D70 -0.40684 0.00000 0.00000 -0.00070 -0.00070 -0.40754 D71 -1.59999 -0.00002 0.00000 -0.00035 -0.00036 -1.60034 D72 -2.54589 0.00001 0.00000 -0.00026 -0.00026 -2.54615 D73 2.54415 -0.00001 0.00000 0.00008 0.00008 2.54423 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.016111 0.001800 NO RMS Displacement 0.004699 0.001200 NO Predicted change in Energy=-1.043074D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.888309 0.730409 1.563376 2 6 0 1.564234 1.420810 0.633227 3 6 0 1.562793 -1.421093 0.630912 4 6 0 0.886392 -0.731533 1.561334 5 1 0 0.315807 1.224996 2.344937 6 1 0 0.310835 -1.226840 2.340198 7 6 0 2.361945 0.771858 -0.458288 8 1 0 1.981844 1.134787 -1.436218 9 1 0 3.408796 1.137619 -0.391593 10 6 0 2.366071 -0.771167 -0.455919 11 1 0 1.996593 -1.138838 -1.436055 12 1 0 3.414210 -1.131356 -0.378728 13 1 0 1.565282 -2.509735 0.612356 14 1 0 1.569299 2.509489 0.617540 15 6 0 -1.196372 -0.672116 -1.407369 16 1 0 -0.739358 -1.448625 -1.979622 17 6 0 -1.197009 0.673344 -1.407002 18 1 0 -0.740872 1.450596 -1.978913 19 8 0 -2.009984 -1.166874 -0.376361 20 8 0 -2.011035 1.166804 -0.375695 21 6 0 -2.512732 -0.000459 0.340398 22 1 0 -3.607493 -0.000941 0.274020 23 1 0 -2.078844 -0.000552 1.349934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341159 0.000000 3 C 2.439955 2.841905 0.000000 4 C 1.461944 2.439966 1.341155 0.000000 5 H 1.087756 2.127643 3.390375 2.183485 0.000000 6 H 2.183518 3.390400 2.127626 1.087762 2.451845 7 C 2.502089 1.499629 2.575662 2.918272 3.500012 8 H 3.218214 2.130448 3.313782 3.697090 4.132910 9 H 3.215678 2.129053 3.316663 3.697320 4.130716 10 C 2.918229 2.575644 1.499620 2.502065 4.004128 11 H 3.703912 3.319739 2.130775 3.222233 4.765360 12 H 3.690272 3.310592 2.128629 3.211473 4.750879 13 H 3.444018 3.930600 1.088802 2.126841 4.302469 14 H 2.126848 1.088804 3.930610 3.444028 2.490997 15 C 3.890797 4.020611 3.511203 3.626931 4.468279 16 H 4.466579 4.513001 3.480740 3.961774 5.192633 17 C 3.629732 3.513645 4.019486 3.889120 4.082888 18 H 3.964935 3.483916 4.512721 4.465760 4.456808 19 O 3.970185 4.526633 3.720748 3.511862 4.305323 20 O 3.515201 3.723573 4.525784 3.968734 3.580421 21 C 3.687401 4.327517 4.325796 3.684997 3.677030 22 H 4.733872 5.375608 5.373645 4.731379 4.602596 23 H 3.063309 3.975671 3.974475 3.061315 2.868162 6 7 8 9 10 6 H 0.000000 7 C 4.004169 0.000000 8 H 4.757191 1.110199 0.000000 9 H 4.759277 1.110912 1.768457 0.000000 10 C 3.499986 1.543032 2.177447 2.175977 0.000000 11 H 4.136377 2.177217 2.273673 2.875322 1.110119 12 H 4.127059 2.176193 2.881903 2.269018 1.110986 13 H 2.490963 3.542570 4.201514 4.208283 2.192052 14 H 4.302492 2.192044 2.505578 2.506817 3.542578 15 C 4.077211 3.955684 3.656062 5.051189 3.688640 16 H 4.451173 4.106469 3.791339 5.139813 3.524814 17 C 4.463832 3.684552 3.212303 4.739204 3.960645 18 H 5.189361 3.521428 2.794179 4.453907 4.112035 19 O 3.573443 4.783216 4.728174 5.888472 4.394629 20 O 4.300778 4.391556 4.131443 5.419934 4.787612 21 C 3.670932 4.999685 4.964510 6.074169 5.003082 22 H 4.596217 6.063636 5.954450 7.139165 6.067085 23 H 2.862686 4.856634 5.053793 5.868778 4.859241 11 12 13 14 15 11 H 0.000000 12 H 1.768512 0.000000 13 H 2.502274 2.510121 0.000000 14 H 4.208340 4.201429 5.019228 0.000000 15 C 3.227023 4.746205 3.883666 4.676730 0.000000 16 H 2.806575 4.462695 3.627074 5.267050 1.067380 17 C 3.672049 5.057433 4.673333 3.888786 1.345460 18 H 3.807043 5.147016 5.264716 3.633140 2.245005 19 O 4.144441 5.424310 3.945042 5.226351 1.403469 20 O 4.743568 5.891930 5.223335 3.950710 2.260455 21 C 4.978525 6.076571 4.795896 4.799961 2.288802 22 H 5.968664 7.142004 5.759003 5.763630 3.015137 23 H 5.066224 5.868614 4.485496 4.488391 2.971948 16 17 18 19 20 16 H 0.000000 17 C 2.245014 0.000000 18 H 2.899221 1.067363 0.000000 19 O 2.065022 2.260431 3.321139 0.000000 20 O 3.321176 1.403473 2.064984 2.333678 0.000000 21 C 3.259529 2.288786 3.259486 1.458432 1.458420 22 H 3.924397 3.015116 3.924306 2.081930 2.081930 23 H 3.870023 2.971946 3.870041 2.084501 2.084493 21 22 23 21 C 0.000000 22 H 1.096771 0.000000 23 H 1.098828 1.869320 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 1.117197 0.730545 1.382860 2 6 0 1.611148 1.420867 0.344509 3 6 0 1.609363 -1.421037 0.342741 4 6 0 1.114967 -0.731397 1.381329 5 1 0 0.697654 1.225199 2.256081 6 1 0 0.691946 -1.226637 2.252544 7 6 0 2.195269 0.771822 -0.874684 8 1 0 1.642337 1.134663 -1.766397 9 1 0 3.236600 1.137592 -1.001049 10 6 0 2.199789 -0.771203 -0.872979 11 1 0 1.656910 -1.138962 -1.768746 12 1 0 3.244325 -1.131382 -0.989199 13 1 0 1.608429 -2.509680 0.324137 14 1 0 1.613230 2.509544 0.328066 15 6 0 -1.476700 -0.672249 -1.155282 16 1 0 -1.132316 -1.448806 -1.801547 17 6 0 -1.477286 0.673211 -1.154919 18 1 0 -1.133731 1.450414 -1.800821 19 8 0 -2.087522 -1.166919 0.007441 20 8 0 -2.088479 1.166759 0.008089 21 6 0 -2.450385 -0.000442 0.804114 22 1 0 -3.538762 -0.000934 0.939542 23 1 0 -1.838790 -0.000445 1.717008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7379655 0.7668802 0.7448426 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.4217850595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 -0.000897 0.000004 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561976212554E-01 A.U. after 9 cycles NFock= 8 Conv=0.88D-08 -V/T= 0.9985 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 0.000047508 -0.000041271 0.000030343 2 6 -0.000055879 -0.000005231 -0.000070443 3 6 -0.000053916 0.000002229 -0.000067033 4 6 0.000060708 0.000040968 0.000042871 5 1 0.000066309 -0.000065854 0.000056192 6 1 0.000055382 0.000069251 0.000046776 7 6 0.000165696 0.000014507 -0.000000181 8 1 0.000021382 -0.000019212 0.000116486 9 1 0.000008831 0.000005236 -0.000022748 10 6 0.000161785 -0.000013691 0.000003480 11 1 0.000040452 0.000010760 0.000097168 12 1 0.000003036 0.000001139 -0.000013186 13 1 0.000040292 -0.000005574 0.000029839 14 1 0.000046005 0.000004844 0.000034227 15 6 -0.000056123 -0.000019006 0.000000231 16 1 -0.000100612 0.000015239 -0.000048160 17 6 -0.000054999 0.000019313 -0.000003679 18 1 -0.000098696 -0.000010538 -0.000053296 19 8 -0.000020555 0.000020648 0.000008299 20 8 -0.000021600 -0.000022339 0.000007458 21 6 -0.000209622 -0.000001899 0.000033040 22 1 -0.000034065 -0.000000200 0.000042605 23 1 -0.000011320 0.000000679 -0.000270289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270289 RMS 0.000064970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190991 RMS 0.000046399 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.79D-05 DEPred=-1.04D-05 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-02 DXNew= 5.0454D-01 1.1452D-01 Trust test= 1.72D+00 RLast= 3.82D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00240 0.00496 0.00829 0.01066 0.01100 Eigenvalues --- 0.01123 0.01366 0.01484 0.01581 0.01716 Eigenvalues --- 0.01723 0.01985 0.02012 0.02404 0.03072 Eigenvalues --- 0.03163 0.03591 0.03768 0.04913 0.05111 Eigenvalues --- 0.05559 0.05685 0.06791 0.07428 0.08036 Eigenvalues --- 0.08153 0.08161 0.08960 0.09256 0.09812 Eigenvalues --- 0.11432 0.13358 0.14595 0.16000 0.16000 Eigenvalues --- 0.17942 0.18257 0.20836 0.20849 0.22137 Eigenvalues --- 0.26853 0.28860 0.30474 0.31014 0.31240 Eigenvalues --- 0.31965 0.32358 0.32497 0.32504 0.34018 Eigenvalues --- 0.34052 0.34860 0.34951 0.34953 0.34966 Eigenvalues --- 0.35094 0.36449 0.36673 0.41254 0.43719 Eigenvalues --- 0.51493 0.52294 0.55015 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.73895399D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.56763 -2.56763 Iteration 1 RMS(Cart)= 0.01959749 RMS(Int)= 0.00003420 Iteration 2 RMS(Cart)= 0.00002843 RMS(Int)= 0.00002564 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53442 0.00001 0.00002 0.00006 0.00008 2.53450 R2 2.76267 -0.00012 0.00041 -0.00082 -0.00049 2.76218 R3 2.05556 -0.00003 0.00019 -0.00009 0.00005 2.05561 R4 2.83389 -0.00002 -0.00031 0.00001 -0.00031 2.83358 R5 2.05754 0.00000 0.00000 0.00005 0.00004 2.05759 R6 2.53442 0.00001 0.00000 0.00008 0.00008 2.53449 R7 2.83387 -0.00001 -0.00031 0.00005 -0.00027 2.83360 R8 2.05754 0.00001 0.00000 0.00005 0.00005 2.05759 R9 2.05557 -0.00003 0.00022 -0.00008 0.00009 2.05566 R10 5.42004 0.00014 0.03762 0.02814 0.06579 5.48583 R11 5.40969 0.00013 0.03614 0.02735 0.06353 5.47322 R12 2.09797 0.00000 0.00103 -0.00044 0.00058 2.09855 R13 2.09932 0.00001 0.00003 0.00008 0.00011 2.09943 R14 2.91591 0.00000 -0.00010 0.00024 0.00015 2.91606 R15 5.28023 0.00019 0.05107 0.03828 0.08935 5.36958 R16 2.09782 0.00001 0.00098 -0.00037 0.00061 2.09843 R17 2.09946 0.00000 0.00007 -0.00001 0.00005 2.09951 R18 5.30366 0.00019 0.05249 0.03932 0.09180 5.39546 R19 2.01706 0.00002 0.00025 -0.00005 0.00020 2.01726 R20 2.54255 0.00000 -0.00002 -0.00011 -0.00014 2.54241 R21 2.65217 0.00001 0.00014 -0.00003 0.00012 2.65229 R22 2.01702 0.00002 0.00019 -0.00004 0.00014 2.01717 R23 2.65218 0.00001 0.00013 -0.00004 0.00011 2.65229 R24 2.75604 -0.00002 -0.00007 -0.00014 -0.00021 2.75583 R25 2.75602 -0.00002 -0.00010 -0.00014 -0.00023 2.75578 R26 2.07260 0.00003 -0.00001 0.00034 0.00032 2.07292 R27 2.07648 -0.00001 0.00208 -0.00090 0.00120 2.07768 A1 2.11119 0.00002 -0.00009 0.00008 -0.00001 2.11118 A2 2.12882 0.00004 -0.00121 0.00055 -0.00064 2.12818 A3 2.04317 -0.00006 0.00129 -0.00061 0.00065 2.04381 A4 2.15331 -0.00001 0.00008 0.00007 0.00012 2.15343 A5 2.12593 0.00001 -0.00001 -0.00006 -0.00006 2.12587 A6 2.00395 0.00001 -0.00007 0.00000 -0.00006 2.00388 A7 2.15329 -0.00001 0.00009 0.00006 0.00013 2.15342 A8 2.12593 0.00001 -0.00002 -0.00005 -0.00006 2.12587 A9 2.00397 0.00001 -0.00008 -0.00001 -0.00008 2.00389 A10 2.11118 0.00002 -0.00013 0.00006 -0.00006 2.11112 A11 2.04321 -0.00006 0.00137 -0.00057 0.00077 2.04398 A12 2.12878 0.00004 -0.00125 0.00052 -0.00071 2.12808 A13 1.56668 0.00005 0.00342 0.00134 0.00476 1.57144 A14 1.56975 0.00005 0.00360 0.00172 0.00531 1.57506 A15 1.89394 -0.00004 0.00053 -0.00259 -0.00208 1.89187 A16 1.89135 0.00002 -0.00015 0.00156 0.00142 1.89276 A17 2.01866 0.00000 0.00003 -0.00013 -0.00010 2.01856 A18 1.84199 0.00003 0.00007 0.00058 0.00065 1.84264 A19 1.90622 -0.00001 -0.00019 -0.00029 -0.00047 1.90575 A20 1.90353 0.00000 -0.00029 0.00095 0.00066 1.90420 A21 2.14319 0.00010 0.00530 0.00209 0.00737 2.15057 A22 2.01870 -0.00001 0.00008 -0.00015 -0.00007 2.01862 A23 1.89448 -0.00004 0.00005 -0.00241 -0.00238 1.89210 A24 1.89071 0.00002 0.00005 0.00135 0.00141 1.89212 A25 1.90599 -0.00001 -0.00044 -0.00019 -0.00061 1.90538 A26 1.90375 0.00000 -0.00007 0.00081 0.00073 1.90448 A27 1.84208 0.00003 0.00037 0.00067 0.00104 1.84312 A28 2.13177 0.00008 0.00477 0.00142 0.00618 2.13794 A29 2.38596 -0.00003 -0.00011 -0.00061 -0.00074 2.38523 A30 1.96666 0.00002 0.00019 0.00061 0.00081 1.96746 A31 1.93056 0.00000 -0.00010 0.00001 -0.00010 1.93046 A32 1.80622 0.00003 0.00333 0.00061 0.00393 1.81015 A33 2.38598 -0.00002 -0.00014 -0.00059 -0.00073 2.38524 A34 1.93058 0.00000 -0.00004 -0.00002 -0.00007 1.93051 A35 1.96662 0.00003 0.00016 0.00061 0.00078 1.96739 A36 1.80292 0.00003 0.00314 0.00046 0.00359 1.80651 A37 1.85348 -0.00001 -0.00018 -0.00007 -0.00027 1.85321 A38 1.85347 -0.00001 -0.00021 -0.00005 -0.00027 1.85319 A39 1.85481 0.00002 -0.00008 0.00004 -0.00008 1.85474 A40 1.89019 0.00003 -0.00160 0.00179 0.00019 1.89039 A41 1.89161 -0.00006 0.00225 -0.00198 0.00030 1.89191 A42 1.89020 0.00003 -0.00161 0.00180 0.00019 1.89040 A43 1.89161 -0.00006 0.00230 -0.00204 0.00030 1.89191 A44 2.03727 0.00004 -0.00119 0.00036 -0.00085 2.03642 A45 0.88419 -0.00010 -0.00534 -0.00548 -0.01072 0.87346 A46 2.27623 0.00013 0.00598 0.00396 0.00992 2.28614 A47 2.27505 0.00013 0.00580 0.00386 0.00964 2.28469 D1 -0.00512 0.00001 0.00577 -0.00022 0.00555 0.00043 D2 3.13386 0.00000 -0.00044 0.00480 0.00436 3.13822 D3 -3.14052 0.00003 0.00820 -0.00287 0.00535 -3.13518 D4 -0.00154 0.00002 0.00199 0.00215 0.00416 0.00261 D5 0.00245 0.00000 0.00063 -0.00012 0.00052 0.00297 D6 -3.13343 0.00002 0.00212 -0.00203 0.00010 -3.13333 D7 3.13815 -0.00002 -0.00169 0.00241 0.00070 3.13886 D8 0.00226 0.00000 -0.00021 0.00050 0.00029 0.00255 D9 2.06494 -0.00007 -0.00267 -0.00004 -0.00267 2.06227 D10 -1.07070 -0.00004 -0.00032 -0.00259 -0.00286 -1.07356 D11 2.14777 -0.00006 -0.00620 -0.00240 -0.00860 2.13917 D12 -2.14342 -0.00003 -0.00592 -0.00225 -0.00817 -2.15160 D13 -0.00062 -0.00001 -0.00639 0.00013 -0.00626 -0.00688 D14 -0.99137 -0.00005 -0.00039 -0.00710 -0.00749 -0.99886 D15 1.00062 -0.00002 -0.00011 -0.00696 -0.00706 0.99355 D16 -3.13976 0.00000 -0.00058 -0.00457 -0.00515 3.13827 D17 0.00631 -0.00001 -0.00602 0.00054 -0.00548 0.00083 D18 -3.14127 -0.00004 -0.00757 0.00255 -0.00504 3.13687 D19 -3.13417 0.00000 -0.00011 -0.00417 -0.00428 -3.13845 D20 0.00143 -0.00003 -0.00167 -0.00216 -0.00384 -0.00241 D21 -0.01149 0.00001 0.00481 -0.00058 0.00423 -0.00726 D22 -2.16003 0.00006 0.00529 0.00168 0.00697 -2.15306 D23 2.13112 0.00003 0.00481 0.00143 0.00625 2.13737 D24 3.12906 0.00000 -0.00072 0.00382 0.00311 3.13216 D25 0.98053 0.00004 -0.00024 0.00608 0.00584 0.98637 D26 -1.01151 0.00002 -0.00072 0.00584 0.00512 -1.00639 D27 1.07157 0.00004 0.00105 0.00229 0.00329 1.07486 D28 -2.06426 0.00007 0.00255 0.00035 0.00287 -2.06139 D29 1.04497 0.00005 -0.00272 0.00066 -0.00201 1.04296 D30 -0.93908 -0.00001 -0.00474 0.00039 -0.00431 -0.94338 D31 -1.04436 -0.00005 0.00270 -0.00051 0.00214 -1.04222 D32 0.94196 0.00001 0.00510 -0.00004 0.00501 0.94697 D33 -0.72262 0.00000 -0.00303 0.00056 -0.00245 -0.72508 D34 -2.74680 -0.00002 -0.00314 -0.00031 -0.00344 -2.75024 D35 1.49214 -0.00004 -0.00275 -0.00159 -0.00433 1.48782 D36 0.00831 0.00000 0.00119 0.00024 0.00143 0.00974 D37 2.15077 -0.00006 0.00096 -0.00321 -0.00226 2.14851 D38 -2.12739 -0.00003 0.00112 -0.00207 -0.00095 -2.12834 D39 -2.13359 0.00007 0.00061 0.00400 0.00462 -2.12897 D40 0.00886 0.00000 0.00039 0.00056 0.00094 0.00980 D41 2.01389 0.00004 0.00055 0.00169 0.00224 2.01613 D42 2.14466 0.00003 0.00078 0.00296 0.00375 2.14841 D43 -1.99607 -0.00003 0.00056 -0.00049 0.00006 -1.99601 D44 0.00896 0.00000 0.00072 0.00064 0.00136 0.01032 D45 -0.57091 0.00002 -0.00045 0.00114 0.00072 -0.57019 D46 0.72878 0.00000 0.00331 -0.00020 0.00309 0.73186 D47 -1.48624 0.00004 0.00347 0.00177 0.00522 -1.48102 D48 2.75252 0.00002 0.00357 0.00056 0.00411 2.75663 D49 0.56394 -0.00002 -0.00027 -0.00158 -0.00188 0.56206 D50 1.13789 -0.00001 -0.00211 0.00136 -0.00078 1.13711 D51 -1.99809 0.00003 0.00435 -0.00005 0.00426 -1.99383 D52 0.00022 0.00000 -0.00015 -0.00011 -0.00026 -0.00005 D53 -3.13602 0.00004 0.00631 -0.00142 0.00488 -3.13114 D54 3.13629 -0.00004 -0.00652 0.00129 -0.00523 3.13105 D55 0.00005 0.00000 -0.00006 -0.00002 -0.00009 -0.00004 D56 3.10202 -0.00003 -0.01061 0.00025 -0.01036 3.09166 D57 -0.03547 0.00000 -0.00587 -0.00079 -0.00666 -0.04212 D58 -1.13638 0.00001 0.00256 -0.00116 0.00143 -1.13495 D59 1.99978 -0.00004 -0.00400 0.00017 -0.00379 1.99599 D60 0.03539 0.00000 0.00597 0.00082 0.00679 0.04219 D61 -3.10222 0.00003 0.01077 -0.00015 0.01063 -3.09159 D62 0.05531 0.00000 0.00923 0.00125 0.01048 0.06579 D63 2.08290 0.00006 0.00654 0.00424 0.01076 2.09366 D64 -1.97461 0.00009 0.00550 0.00457 0.01003 -1.96459 D65 -0.05528 0.00000 -0.00926 -0.00127 -0.01053 -0.06581 D66 -2.08286 -0.00006 -0.00658 -0.00425 -0.01081 -2.09367 D67 1.97464 -0.00009 -0.00556 -0.00455 -0.01007 1.96456 D68 1.59844 -0.00002 0.00049 -0.00281 -0.00225 1.59619 D69 0.40563 -0.00002 0.00136 0.00054 0.00182 0.40746 D70 -0.40754 0.00002 -0.00178 -0.00076 -0.00248 -0.41001 D71 -1.60034 0.00002 -0.00092 0.00258 0.00160 -1.59875 D72 -2.54615 0.00000 -0.00066 -0.00177 -0.00236 -2.54851 D73 2.54423 0.00000 0.00021 0.00158 0.00171 2.54594 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.066823 0.001800 NO RMS Displacement 0.019596 0.001200 NO Predicted change in Energy=-3.370280D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906540 0.730325 1.568838 2 6 0 1.586238 1.420678 0.641345 3 6 0 1.584228 -1.420938 0.638758 4 6 0 0.904077 -0.731355 1.566484 5 1 0 0.331618 1.225605 2.348217 6 1 0 0.325533 -1.227369 2.342748 7 6 0 2.382149 0.771880 -0.451348 8 1 0 1.996864 1.133975 -1.427905 9 1 0 3.428954 1.138733 -0.389105 10 6 0 2.386813 -0.771223 -0.448513 11 1 0 2.013290 -1.138796 -1.427516 12 1 0 3.435050 -1.131805 -0.374124 13 1 0 1.589565 -2.509631 0.622343 14 1 0 1.594990 2.509393 0.628341 15 6 0 -1.229952 -0.672017 -1.419881 16 1 0 -0.768831 -1.447996 -1.989753 17 6 0 -1.230798 0.673370 -1.419522 18 1 0 -0.770655 1.450208 -1.988924 19 8 0 -2.044906 -1.166788 -0.389852 20 8 0 -2.046396 1.166636 -0.389287 21 6 0 -2.541083 -0.000551 0.331537 22 1 0 -3.636608 -0.001242 0.275835 23 1 0 -2.097969 -0.000507 1.337753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341201 0.000000 3 C 2.439721 2.841618 0.000000 4 C 1.461684 2.439769 1.341195 0.000000 5 H 1.087782 2.127331 3.390497 2.183692 0.000000 6 H 2.183820 3.390620 2.127291 1.087810 2.452988 7 C 2.502059 1.499464 2.575550 2.918228 3.499730 8 H 3.214375 2.128992 3.311939 3.693237 4.128018 9 H 3.219147 2.130005 3.318347 3.700886 4.134485 10 C 2.918143 2.575489 1.499476 2.502061 4.004104 11 H 3.700898 3.318654 2.129128 3.218757 4.761782 12 H 3.692694 3.311262 2.129571 3.214365 4.753926 13 H 3.443791 3.930357 1.088831 2.126867 4.302681 14 H 2.126871 1.088827 3.930359 3.443823 2.490420 15 C 3.932379 4.069270 3.566298 3.670964 4.498671 16 H 4.496168 4.549541 3.527987 3.994874 5.213168 17 C 3.674474 3.569500 4.067801 3.930290 4.116062 18 H 3.998611 3.531873 4.549028 4.494983 4.480652 19 O 4.018276 4.576413 3.780640 3.565579 4.343781 20 O 3.569938 3.784544 4.575352 4.016554 3.626618 21 C 3.735130 4.376145 4.373793 3.732063 3.717912 22 H 4.779880 5.425272 5.422581 4.776680 4.641847 23 H 3.100741 4.009755 4.008091 3.098184 2.902978 6 7 8 9 10 6 H 0.000000 7 C 4.004203 0.000000 8 H 4.752590 1.110504 0.000000 9 H 4.763683 1.110971 1.769183 0.000000 10 C 3.499726 1.543113 2.177395 2.176584 0.000000 11 H 4.131738 2.177072 2.272830 2.875681 1.110440 12 H 4.130330 2.176828 2.883156 2.270596 1.111015 13 H 2.490335 3.542502 4.200628 4.209150 2.191894 14 H 4.302802 2.191871 2.506277 2.505459 3.542462 15 C 4.109176 4.008762 3.697839 5.103599 3.746250 16 H 4.474023 4.150086 3.825090 5.184076 3.576526 17 C 4.493290 3.741717 3.260372 4.794957 4.014576 18 H 5.209072 3.572735 2.841462 4.504792 4.156588 19 O 3.617976 4.833325 4.765182 5.939576 4.449724 20 O 4.338355 4.446538 4.174655 5.475421 4.838611 21 C 3.710463 5.044578 4.997574 6.120346 5.048423 22 H 4.634014 6.111624 5.993951 7.187758 6.115485 23 H 2.896303 4.885583 5.069869 5.901422 4.888561 11 12 13 14 15 11 H 0.000000 12 H 1.769488 0.000000 13 H 2.502130 2.509416 0.000000 14 H 4.208420 4.201081 5.019031 0.000000 15 C 3.276669 4.802839 3.936646 4.721958 0.000000 16 H 2.855155 4.514737 3.675888 5.301225 1.067487 17 C 3.715927 5.110934 4.717537 3.943324 1.345387 18 H 3.842976 5.192526 5.298083 3.683507 2.244683 19 O 4.188852 5.480090 4.004640 5.272558 1.403534 20 O 4.782676 5.943847 5.268639 4.012263 2.260387 21 C 5.013200 6.123059 4.841725 4.847165 2.288536 22 H 6.009724 7.190895 5.807321 5.813534 3.019501 23 H 5.083785 5.901243 4.517237 4.521151 2.967984 16 17 18 19 20 16 H 0.000000 17 C 2.244720 0.000000 18 H 2.898204 1.067439 0.000000 19 O 2.065703 2.260348 3.321056 0.000000 20 O 3.321139 1.403530 2.065616 2.333425 0.000000 21 C 3.259503 2.288499 3.259395 1.458322 1.458296 22 H 3.930665 3.019480 3.930589 2.082103 2.082090 23 H 3.864470 2.967939 3.864339 2.085101 2.085078 21 22 23 21 C 0.000000 22 H 1.096941 0.000000 23 H 1.099463 1.869514 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 1.148567 0.730531 1.379522 2 6 0 1.640986 1.420717 0.340298 3 6 0 1.638504 -1.420899 0.338585 4 6 0 1.145694 -0.731149 1.377906 5 1 0 0.731091 1.225952 2.253331 6 1 0 0.724067 -1.227023 2.249496 7 6 0 2.216338 0.771721 -0.882881 8 1 0 1.653655 1.133680 -1.769218 9 1 0 3.256078 1.138546 -1.019400 10 6 0 2.221444 -0.771382 -0.880733 11 1 0 1.669844 -1.139091 -1.771578 12 1 0 3.264877 -1.131990 -1.005481 13 1 0 1.640640 -2.509596 0.321630 14 1 0 1.647133 2.509429 0.325703 15 6 0 -1.513656 -0.672194 -1.151987 16 1 0 -1.168394 -1.448276 -1.798530 17 6 0 -1.514410 0.673194 -1.151688 18 1 0 -1.170008 1.449927 -1.797830 19 8 0 -2.119545 -1.166776 0.013429 20 8 0 -2.120887 1.166648 0.013896 21 6 0 -2.470632 -0.000410 0.815321 22 1 0 -3.556980 -0.001070 0.967402 23 1 0 -1.845559 -0.000227 1.719812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7369432 0.7491490 0.7283328 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 359.2055873905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000034 -0.002694 0.000011 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.562403014837E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9985 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 -0.000072841 0.000158225 -0.000064791 2 6 -0.000094949 0.000027479 0.000009536 3 6 -0.000091691 -0.000027636 0.000013956 4 6 -0.000039032 -0.000168747 -0.000044953 5 1 0.000119095 -0.000130818 0.000141539 6 1 0.000104084 0.000148942 0.000121168 7 6 0.000149367 -0.000025436 -0.000127046 8 1 0.000153232 -0.000054343 0.000123526 9 1 -0.000099566 -0.000042740 -0.000008018 10 6 0.000083042 0.000025223 -0.000134050 11 1 0.000209984 0.000045735 0.000094147 12 1 -0.000102955 0.000040669 -0.000007014 13 1 0.000005357 -0.000004029 0.000007452 14 1 0.000004308 0.000005863 0.000008093 15 6 0.000187715 -0.000129394 0.000151603 16 1 -0.000300578 -0.000002599 -0.000112966 17 6 0.000192214 0.000122447 0.000148459 18 1 -0.000295009 0.000018103 -0.000132699 19 8 0.000171303 -0.000026663 0.000044662 20 8 0.000173868 0.000027076 0.000048192 21 6 -0.000439623 -0.000005978 0.000253022 22 1 0.000084247 -0.000000298 -0.000015148 23 1 -0.000101571 -0.000001081 -0.000518668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518668 RMS 0.000139192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375018 RMS 0.000058866 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.27D-05 DEPred=-3.37D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 5.0454D-01 4.9534D-01 Trust test= 1.27D+00 RLast= 1.65D-01 DXMaxT set to 4.95D-01 ITU= 1 1 0 Eigenvalues --- 0.00150 0.00494 0.00830 0.01060 0.01097 Eigenvalues --- 0.01133 0.01362 0.01495 0.01582 0.01716 Eigenvalues --- 0.01725 0.01987 0.02010 0.02410 0.03159 Eigenvalues --- 0.03248 0.03588 0.04031 0.04925 0.05102 Eigenvalues --- 0.05565 0.05678 0.06937 0.07431 0.07972 Eigenvalues --- 0.08119 0.08200 0.08925 0.09288 0.09796 Eigenvalues --- 0.11417 0.13343 0.14609 0.16000 0.16000 Eigenvalues --- 0.17943 0.18260 0.20831 0.20860 0.22136 Eigenvalues --- 0.26881 0.28875 0.30485 0.31109 0.31283 Eigenvalues --- 0.31970 0.32391 0.32501 0.32554 0.34043 Eigenvalues --- 0.34120 0.34948 0.34951 0.34970 0.35081 Eigenvalues --- 0.35549 0.36564 0.36680 0.41247 0.43729 Eigenvalues --- 0.51561 0.52293 0.55026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.86005039D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65767 -1.44797 0.79030 Iteration 1 RMS(Cart)= 0.01189404 RMS(Int)= 0.00001810 Iteration 2 RMS(Cart)= 0.00001029 RMS(Int)= 0.00001548 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53450 0.00000 0.00005 0.00003 0.00007 2.53458 R2 2.76218 0.00002 -0.00045 0.00054 0.00003 2.76222 R3 2.05561 -0.00003 -0.00003 0.00008 0.00003 2.05564 R4 2.83358 0.00010 -0.00011 0.00051 0.00039 2.83397 R5 2.05759 0.00001 0.00003 0.00001 0.00004 2.05762 R6 2.53449 0.00001 0.00005 0.00003 0.00008 2.53457 R7 2.83360 0.00010 -0.00008 0.00049 0.00041 2.83401 R8 2.05759 0.00000 0.00003 0.00000 0.00003 2.05762 R9 2.05566 -0.00004 -0.00001 0.00004 0.00001 2.05567 R10 5.48583 0.00006 0.03169 0.01421 0.04592 5.53176 R11 5.47322 0.00006 0.03066 0.01332 0.04400 5.51722 R12 2.09855 -0.00012 0.00006 -0.00002 0.00004 2.09859 R13 2.09943 -0.00011 0.00006 -0.00056 -0.00050 2.09893 R14 2.91606 -0.00004 0.00013 -0.00024 -0.00010 2.91596 R15 5.36958 0.00011 0.04304 0.01708 0.06013 5.42971 R16 2.09843 -0.00011 0.00010 -0.00007 0.00003 2.09845 R17 2.09951 -0.00011 0.00001 -0.00053 -0.00051 2.09900 R18 5.39546 0.00012 0.04422 0.01779 0.06201 5.45747 R19 2.01726 -0.00004 0.00006 -0.00017 -0.00012 2.01714 R20 2.54241 0.00011 -0.00008 0.00026 0.00016 2.54258 R21 2.65229 -0.00003 0.00004 -0.00015 -0.00011 2.65218 R22 2.01717 -0.00003 0.00004 -0.00014 -0.00011 2.01706 R23 2.65229 -0.00003 0.00003 -0.00014 -0.00011 2.65218 R24 2.75583 0.00004 -0.00011 0.00021 0.00010 2.75593 R25 2.75578 0.00004 -0.00012 0.00022 0.00010 2.75588 R26 2.07292 -0.00008 0.00022 -0.00054 -0.00032 2.07260 R27 2.07768 -0.00038 0.00015 -0.00072 -0.00056 2.07712 A1 2.11118 0.00000 0.00003 -0.00002 0.00001 2.11119 A2 2.12818 0.00007 -0.00005 0.00070 0.00067 2.12884 A3 2.04381 -0.00007 0.00003 -0.00067 -0.00067 2.04314 A4 2.15343 -0.00001 0.00006 -0.00006 -0.00001 2.15342 A5 2.12587 0.00000 -0.00004 0.00001 -0.00002 2.12585 A6 2.00388 0.00001 -0.00002 0.00005 0.00003 2.00391 A7 2.15342 -0.00001 0.00006 -0.00006 0.00000 2.15342 A8 2.12587 0.00000 -0.00003 0.00002 -0.00001 2.12586 A9 2.00389 0.00001 -0.00003 0.00004 0.00002 2.00391 A10 2.11112 0.00001 0.00000 0.00001 0.00002 2.11114 A11 2.04398 -0.00008 0.00008 -0.00073 -0.00068 2.04330 A12 2.12808 0.00007 -0.00008 0.00073 0.00066 2.12874 A13 1.57144 0.00000 0.00208 0.00020 0.00227 1.57371 A14 1.57506 0.00000 0.00239 0.00040 0.00279 1.57784 A15 1.89187 -0.00002 -0.00153 0.00075 -0.00078 1.89108 A16 1.89276 0.00001 0.00098 -0.00049 0.00049 1.89326 A17 2.01856 0.00001 -0.00008 0.00008 -0.00001 2.01855 A18 1.84264 0.00000 0.00040 -0.00007 0.00034 1.84297 A19 1.90575 0.00001 -0.00025 0.00019 -0.00005 1.90570 A20 1.90420 -0.00001 0.00052 -0.00047 0.00005 1.90424 A21 2.15057 -0.00004 0.00322 -0.00015 0.00307 2.15364 A22 2.01862 0.00000 -0.00007 0.00006 -0.00002 2.01860 A23 1.89210 0.00000 -0.00158 0.00089 -0.00070 1.89140 A24 1.89212 0.00001 0.00091 -0.00053 0.00039 1.89251 A25 1.90538 0.00002 -0.00027 0.00020 -0.00006 1.90532 A26 1.90448 -0.00001 0.00050 -0.00046 0.00004 1.90452 A27 1.84312 -0.00001 0.00057 -0.00018 0.00039 1.84351 A28 2.13794 -0.00007 0.00260 -0.00072 0.00187 2.13982 A29 2.38523 0.00000 -0.00045 -0.00015 -0.00060 2.38462 A30 1.96746 -0.00001 0.00047 0.00008 0.00056 1.96803 A31 1.93046 0.00001 -0.00003 0.00008 0.00005 1.93050 A32 1.81015 -0.00004 0.00156 -0.00165 -0.00010 1.81004 A33 2.38524 0.00001 -0.00044 -0.00014 -0.00059 2.38465 A34 1.93051 0.00000 -0.00003 0.00007 0.00003 1.93055 A35 1.96739 -0.00001 0.00046 0.00009 0.00056 1.96796 A36 1.80651 -0.00006 0.00139 -0.00177 -0.00039 1.80612 A37 1.85321 -0.00001 -0.00012 -0.00005 -0.00017 1.85304 A38 1.85319 -0.00001 -0.00011 -0.00005 -0.00016 1.85303 A39 1.85474 0.00002 -0.00002 0.00011 0.00008 1.85482 A40 1.89039 0.00005 0.00062 0.00018 0.00080 1.89118 A41 1.89191 -0.00009 -0.00050 -0.00086 -0.00134 1.89057 A42 1.89040 0.00005 0.00062 0.00018 0.00080 1.89120 A43 1.89191 -0.00009 -0.00051 -0.00087 -0.00137 1.89054 A44 2.03642 0.00006 -0.00020 0.00118 0.00097 2.03739 A45 0.87346 -0.00007 -0.00541 -0.00274 -0.00807 0.86539 A46 2.28614 0.00009 0.00468 0.00087 0.00554 2.29168 A47 2.28469 0.00009 0.00455 0.00083 0.00537 2.29006 D1 0.00043 -0.00001 0.00187 0.00083 0.00270 0.00313 D2 3.13822 0.00002 0.00300 -0.00072 0.00228 3.14050 D3 -3.13518 -0.00005 0.00099 -0.00006 0.00094 -3.13424 D4 0.00261 -0.00002 0.00212 -0.00161 0.00052 0.00313 D5 0.00297 0.00000 0.00015 0.00009 0.00023 0.00320 D6 -3.13333 -0.00003 -0.00059 -0.00083 -0.00141 -3.13474 D7 3.13886 0.00003 0.00098 0.00094 0.00192 3.14077 D8 0.00255 0.00001 0.00025 0.00002 0.00027 0.00283 D9 2.06227 -0.00002 -0.00093 -0.00061 -0.00152 2.06075 D10 -1.07356 -0.00006 -0.00178 -0.00147 -0.00322 -1.07677 D11 2.13917 0.00002 -0.00375 -0.00010 -0.00384 2.13533 D12 -2.15160 0.00002 -0.00355 -0.00005 -0.00360 -2.15520 D13 -0.00688 0.00001 -0.00215 -0.00100 -0.00315 -0.01004 D14 -0.99886 0.00000 -0.00480 0.00135 -0.00345 -1.00231 D15 0.99355 -0.00001 -0.00461 0.00140 -0.00320 0.99035 D16 3.13827 -0.00001 -0.00321 0.00045 -0.00276 3.13551 D17 0.00083 0.00001 -0.00175 -0.00077 -0.00253 -0.00170 D18 3.13687 0.00004 -0.00099 0.00019 -0.00080 3.13607 D19 -3.13845 -0.00001 -0.00278 0.00041 -0.00237 -3.14082 D20 -0.00241 0.00002 -0.00201 0.00137 -0.00065 -0.00306 D21 -0.00726 -0.00001 0.00130 0.00052 0.00182 -0.00544 D22 -2.15306 -0.00003 0.00295 -0.00048 0.00247 -2.15059 D23 2.13737 -0.00002 0.00263 -0.00046 0.00217 2.13954 D24 3.13216 0.00002 0.00226 -0.00058 0.00168 3.13384 D25 0.98637 0.00000 0.00391 -0.00158 0.00232 0.98869 D26 -1.00639 0.00001 0.00359 -0.00156 0.00203 -1.00437 D27 1.07486 0.00006 0.00184 0.00175 0.00356 1.07842 D28 -2.06139 0.00003 0.00110 0.00082 0.00190 -2.05949 D29 1.04296 0.00009 -0.00049 0.00099 0.00053 1.04349 D30 -0.94338 0.00005 -0.00137 0.00187 0.00052 -0.94286 D31 -1.04222 -0.00010 0.00057 -0.00103 -0.00049 -1.04271 D32 0.94697 -0.00005 0.00173 -0.00181 -0.00011 0.94686 D33 -0.72508 0.00002 -0.00068 -0.00133 -0.00200 -0.72708 D34 -2.75024 0.00002 -0.00129 -0.00109 -0.00237 -2.75261 D35 1.48782 0.00002 -0.00200 -0.00059 -0.00258 1.48524 D36 0.00974 -0.00001 0.00057 0.00033 0.00090 0.01064 D37 2.14851 0.00000 -0.00178 0.00170 -0.00009 2.14842 D38 -2.12834 0.00000 -0.00097 0.00134 0.00037 -2.12798 D39 -2.12897 0.00000 0.00285 -0.00088 0.00198 -2.12699 D40 0.00980 0.00001 0.00050 0.00049 0.00099 0.01079 D41 2.01613 0.00001 0.00131 0.00014 0.00145 2.01758 D42 2.14841 0.00000 0.00222 -0.00064 0.00158 2.14999 D43 -1.99601 0.00001 -0.00013 0.00073 0.00060 -1.99541 D44 0.01032 0.00000 0.00068 0.00038 0.00105 0.01137 D45 -0.57019 0.00002 0.00061 0.00170 0.00232 -0.56787 D46 0.73186 -0.00002 0.00101 0.00124 0.00224 0.73410 D47 -1.48102 -0.00002 0.00237 0.00043 0.00278 -1.47824 D48 2.75663 -0.00001 0.00161 0.00096 0.00255 2.75919 D49 0.56206 -0.00002 -0.00115 -0.00167 -0.00284 0.55922 D50 1.13711 0.00004 0.00014 0.00304 0.00317 1.14028 D51 -1.99383 -0.00007 0.00147 0.00065 0.00210 -1.99173 D52 -0.00005 0.00000 -0.00013 -0.00003 -0.00016 -0.00021 D53 -3.13114 -0.00010 0.00127 -0.00231 -0.00104 -3.13218 D54 3.13105 0.00011 -0.00143 0.00233 0.00089 3.13195 D55 -0.00004 0.00000 -0.00004 0.00005 0.00001 -0.00003 D56 3.09166 0.00014 -0.00355 0.00301 -0.00054 3.09112 D57 -0.04212 0.00006 -0.00257 0.00125 -0.00132 -0.04344 D58 -1.13495 -0.00004 0.00015 -0.00301 -0.00284 -1.13779 D59 1.99599 0.00006 -0.00127 -0.00070 -0.00195 1.99404 D60 0.04219 -0.00007 0.00263 -0.00133 0.00130 0.04349 D61 -3.09159 -0.00014 0.00367 -0.00302 0.00065 -3.09094 D62 0.06579 -0.00010 0.00405 -0.00200 0.00205 0.06784 D63 2.09366 -0.00001 0.00506 -0.00165 0.00341 2.09707 D64 -1.96459 0.00004 0.00490 -0.00063 0.00426 -1.96033 D65 -0.06581 0.00010 -0.00407 0.00203 -0.00204 -0.06785 D66 -2.09367 0.00001 -0.00508 0.00168 -0.00340 -2.09707 D67 1.96456 -0.00004 -0.00491 0.00067 -0.00423 1.96034 D68 1.59619 -0.00003 -0.00163 -0.00190 -0.00349 1.59270 D69 0.40746 -0.00004 0.00078 0.00107 0.00182 0.40927 D70 -0.41001 0.00004 -0.00108 -0.00113 -0.00217 -0.41219 D71 -1.59875 0.00003 0.00133 0.00184 0.00313 -1.59561 D72 -2.54851 0.00000 -0.00135 -0.00151 -0.00282 -2.55133 D73 2.54594 -0.00001 0.00106 0.00146 0.00248 2.54842 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.037549 0.001800 NO RMS Displacement 0.011895 0.001200 NO Predicted change in Energy=-9.197279D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917546 0.730403 1.571876 2 6 0 1.599272 1.420756 0.645816 3 6 0 1.596724 -1.420956 0.642935 4 6 0 0.914700 -0.731294 1.569283 5 1 0 0.342322 1.225062 2.351447 6 1 0 0.335387 -1.226629 2.345415 7 6 0 2.394545 0.771843 -0.447560 8 1 0 2.007370 1.133684 -1.423487 9 1 0 3.441116 1.138831 -0.386922 10 6 0 2.399457 -0.771207 -0.444502 11 1 0 2.025127 -1.138925 -1.423158 12 1 0 3.447512 -1.131567 -0.370514 13 1 0 1.603549 -2.509677 0.627695 14 1 0 1.610020 2.509489 0.634286 15 6 0 -1.249443 -0.672051 -1.426080 16 1 0 -0.788456 -1.447505 -1.996657 17 6 0 -1.250443 0.673422 -1.425760 18 1 0 -0.790525 1.449821 -1.995831 19 8 0 -2.064490 -1.166927 -0.396257 20 8 0 -2.066239 1.166648 -0.395740 21 6 0 -2.559405 -0.000653 0.326044 22 1 0 -3.654947 -0.001470 0.274113 23 1 0 -2.111987 -0.000515 1.330029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341240 0.000000 3 C 2.439787 2.841715 0.000000 4 C 1.461702 2.439826 1.341235 0.000000 5 H 1.087796 2.127768 3.390273 2.183283 0.000000 6 H 2.183402 3.390382 2.127715 1.087814 2.451708 7 C 2.502272 1.499673 2.575669 2.918393 3.500210 8 H 3.212873 2.128607 3.311332 3.691713 4.126846 9 H 3.220576 2.130356 3.318871 3.702281 4.136257 10 C 2.918334 2.575615 1.499692 2.502285 4.004276 11 H 3.700183 3.318731 2.128806 3.217751 4.761083 12 H 3.693310 3.311083 2.129846 3.215303 4.754469 13 H 3.443863 3.930477 1.088848 2.126910 4.302358 14 H 2.126909 1.088847 3.930478 3.443888 2.491075 15 C 3.956066 4.097289 3.597548 3.695839 4.516908 16 H 4.515324 4.572836 3.557700 4.016170 5.227550 17 C 3.699898 3.601501 4.095397 3.953650 4.136241 18 H 4.020398 3.562341 4.572024 4.513877 4.498075 19 O 4.045485 4.604908 3.814307 3.595650 4.366260 20 O 3.600666 3.819081 4.603459 4.043451 3.653986 21 C 3.765067 4.406502 4.403531 3.761500 3.744950 22 H 4.809108 5.455979 5.452615 4.805390 4.668817 23 H 3.125828 4.032568 4.030420 3.122837 2.927279 6 7 8 9 10 6 H 0.000000 7 C 4.004339 0.000000 8 H 4.750918 1.110526 0.000000 9 H 4.765146 1.110706 1.769215 0.000000 10 C 3.500205 1.543060 2.177327 2.176376 0.000000 11 H 4.130987 2.176992 2.272679 2.875237 1.110454 12 H 4.131662 2.176613 2.883422 2.270467 1.110744 13 H 2.490985 3.542629 4.200535 4.209241 2.192112 14 H 4.302468 2.192096 2.507021 2.504891 3.542592 15 C 4.128367 4.039923 3.723911 5.134246 3.779921 16 H 4.490589 4.178121 3.848077 5.212452 3.609619 17 C 4.510743 3.775248 3.290165 4.827682 4.046182 18 H 5.222784 3.605754 2.873279 4.537850 4.185161 19 O 3.644137 4.862556 4.788325 5.968945 4.481713 20 O 4.359990 4.478521 4.201385 5.507432 4.868275 21 C 3.736401 5.073149 5.020261 6.149227 5.077185 22 H 4.659836 6.141268 6.019323 7.217434 6.145300 23 H 2.919589 4.905628 5.083046 5.923089 4.908773 11 12 13 14 15 11 H 0.000000 12 H 1.769546 0.000000 13 H 2.502536 2.509144 0.000000 14 H 4.209076 4.200391 5.019174 0.000000 15 C 3.307686 4.835986 3.966664 4.748035 0.000000 16 H 2.887969 4.548360 3.706362 5.322813 1.067425 17 C 3.743523 5.142208 4.742790 3.974566 1.345473 18 H 3.867487 5.221702 5.319032 3.715242 2.244452 19 O 4.216667 5.512175 4.038065 5.299064 1.403474 20 O 4.807341 5.973598 5.294348 4.047104 2.260435 21 C 5.037192 6.152009 4.869947 4.876468 2.288387 22 H 6.036370 7.220636 5.836771 5.844186 3.021056 23 H 5.098208 5.922766 4.538102 4.542853 2.964975 16 17 18 19 20 16 H 0.000000 17 C 2.244478 0.000000 18 H 2.897326 1.067381 0.000000 19 O 2.065979 2.260405 3.320993 0.000000 20 O 3.321063 1.403472 2.065895 2.333575 0.000000 21 C 3.259537 2.288357 3.259435 1.458373 1.458348 22 H 3.932452 3.021040 3.932404 2.082603 2.082593 23 H 3.861651 2.964932 3.861487 2.083947 2.083901 21 22 23 21 C 0.000000 22 H 1.096772 0.000000 23 H 1.099167 1.869675 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 1.166286 0.731104 1.377346 2 6 0 1.658196 1.420855 0.337541 3 6 0 1.654990 -1.420859 0.336778 4 6 0 1.162917 -0.730593 1.376157 5 1 0 0.750934 1.226272 2.252329 6 1 0 0.742840 -1.225421 2.249095 7 6 0 2.229456 0.771231 -0.887477 8 1 0 1.662665 1.132613 -1.771455 9 1 0 3.268304 1.138085 -1.028479 10 6 0 2.234780 -0.771818 -0.884560 11 1 0 1.680033 -1.139999 -1.773271 12 1 0 3.277599 -1.132305 -1.012340 13 1 0 1.658713 -2.509588 0.321116 14 1 0 1.666597 2.509580 0.323563 15 6 0 -1.534529 -0.672605 -1.149639 16 1 0 -1.191316 -1.448437 -1.797471 17 6 0 -1.535376 0.672868 -1.149880 18 1 0 -1.193032 1.448889 -1.797871 19 8 0 -2.137424 -1.166801 0.017420 20 8 0 -2.138916 1.166774 0.016967 21 6 0 -2.484877 -0.000063 0.820448 22 1 0 -3.570103 -0.000733 0.979165 23 1 0 -1.853566 0.000540 1.720234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7365268 0.7390272 0.7188255 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 358.4980117773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000196 -0.001387 0.000021 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.562560746446E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 0.9985 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 -0.000010775 0.000155551 -0.000105124 2 6 -0.000114851 -0.000034630 -0.000004855 3 6 -0.000105755 0.000038083 0.000000611 4 6 0.000020326 -0.000166262 -0.000090511 5 1 0.000127063 -0.000075988 0.000095451 6 1 0.000109447 0.000091655 0.000079103 7 6 -0.000056259 0.000021695 -0.000026660 8 1 0.000173702 -0.000054316 0.000096038 9 1 -0.000017576 0.000007861 0.000005834 10 6 -0.000127091 -0.000018513 -0.000025208 11 1 0.000234510 0.000045604 0.000068132 12 1 -0.000014533 -0.000013071 0.000005419 13 1 -0.000009433 0.000016079 -0.000017369 14 1 -0.000006316 -0.000015258 -0.000015396 15 6 0.000185145 -0.000009674 0.000120664 16 1 -0.000286016 -0.000059211 -0.000099306 17 6 0.000194846 0.000003162 0.000125100 18 1 -0.000284023 0.000072354 -0.000120299 19 8 0.000155852 -0.000026870 -0.000011496 20 8 0.000157578 0.000029063 -0.000009453 21 6 -0.000231205 -0.000004154 0.000240251 22 1 0.000077778 -0.000000231 -0.000066643 23 1 -0.000172414 -0.000002927 -0.000244285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286016 RMS 0.000110595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236999 RMS 0.000046264 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.58D-05 DEPred=-9.20D-06 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 8.3306D-01 3.2904D-01 Trust test= 1.71D+00 RLast= 1.10D-01 DXMaxT set to 4.95D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00082 0.00493 0.00830 0.01056 0.01094 Eigenvalues --- 0.01179 0.01357 0.01492 0.01582 0.01716 Eigenvalues --- 0.01728 0.01996 0.02007 0.02414 0.03159 Eigenvalues --- 0.03334 0.03587 0.03963 0.04923 0.05092 Eigenvalues --- 0.05567 0.05712 0.06883 0.07430 0.07940 Eigenvalues --- 0.08098 0.08277 0.08907 0.09301 0.09655 Eigenvalues --- 0.11412 0.13413 0.14613 0.16000 0.16005 Eigenvalues --- 0.18043 0.18261 0.20835 0.20865 0.22139 Eigenvalues --- 0.26895 0.28885 0.30496 0.31150 0.31436 Eigenvalues --- 0.31969 0.32410 0.32502 0.32561 0.34019 Eigenvalues --- 0.34087 0.34923 0.34951 0.34978 0.34988 Eigenvalues --- 0.35118 0.36516 0.36684 0.41246 0.43740 Eigenvalues --- 0.51539 0.52293 0.55211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.37206072D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.11324 -1.19805 -0.03292 0.11774 Iteration 1 RMS(Cart)= 0.01294604 RMS(Int)= 0.00002278 Iteration 2 RMS(Cart)= 0.00001632 RMS(Int)= 0.00001768 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53458 -0.00009 0.00007 -0.00033 -0.00026 2.53432 R2 2.76222 0.00004 0.00006 0.00014 0.00014 2.76236 R3 2.05564 -0.00003 0.00002 -0.00008 -0.00009 2.05554 R4 2.83397 -0.00002 0.00048 -0.00043 0.00004 2.83402 R5 2.05762 -0.00002 0.00004 -0.00010 -0.00006 2.05756 R6 2.53457 -0.00009 0.00008 -0.00033 -0.00026 2.53431 R7 2.83401 -0.00002 0.00049 -0.00044 0.00004 2.83405 R8 2.05762 -0.00002 0.00003 -0.00010 -0.00007 2.05756 R9 2.05567 -0.00003 -0.00001 -0.00007 -0.00011 2.05556 R10 5.53176 0.00003 0.04382 0.01103 0.05487 5.58662 R11 5.51722 0.00002 0.04194 0.01005 0.05202 5.56925 R12 2.09859 -0.00011 -0.00005 -0.00016 -0.00021 2.09838 R13 2.09893 -0.00001 -0.00057 0.00021 -0.00036 2.09857 R14 2.91596 0.00000 -0.00012 0.00023 0.00012 2.91609 R15 5.42971 0.00007 0.05701 0.01506 0.07207 5.50178 R16 2.09845 -0.00011 -0.00007 -0.00018 -0.00024 2.09821 R17 2.09900 -0.00001 -0.00058 0.00025 -0.00033 2.09868 R18 5.45747 0.00008 0.05884 0.01597 0.07481 5.53228 R19 2.01714 -0.00002 -0.00016 0.00001 -0.00016 2.01698 R20 2.54258 0.00005 0.00019 -0.00009 0.00009 2.54266 R21 2.65218 -0.00003 -0.00014 -0.00010 -0.00024 2.65194 R22 2.01706 -0.00001 -0.00014 0.00001 -0.00014 2.01692 R23 2.65218 -0.00003 -0.00014 -0.00010 -0.00023 2.65195 R24 2.75593 0.00005 0.00013 0.00025 0.00039 2.75632 R25 2.75588 0.00006 0.00013 0.00026 0.00040 2.75628 R26 2.07260 -0.00007 -0.00038 -0.00023 -0.00061 2.07199 R27 2.07712 -0.00024 -0.00082 0.00004 -0.00077 2.07635 A1 2.11119 0.00000 0.00002 0.00007 0.00010 2.11129 A2 2.12884 0.00002 0.00086 0.00021 0.00108 2.12993 A3 2.04314 -0.00003 -0.00086 -0.00028 -0.00118 2.04196 A4 2.15342 -0.00001 -0.00003 -0.00011 -0.00015 2.15327 A5 2.12585 0.00001 -0.00002 0.00020 0.00019 2.12603 A6 2.00391 -0.00001 0.00005 -0.00008 -0.00003 2.00388 A7 2.15342 -0.00001 -0.00002 -0.00012 -0.00015 2.15327 A8 2.12586 0.00001 -0.00001 0.00019 0.00019 2.12604 A9 2.00391 -0.00001 0.00003 -0.00007 -0.00004 2.00387 A10 2.11114 0.00001 0.00004 0.00007 0.00012 2.11126 A11 2.04330 -0.00004 -0.00088 -0.00029 -0.00121 2.04209 A12 2.12874 0.00002 0.00085 0.00022 0.00109 2.12983 A13 1.57371 -0.00002 0.00197 -0.00034 0.00161 1.57532 A14 1.57784 -0.00002 0.00249 -0.00008 0.00240 1.58024 A15 1.89108 0.00001 -0.00072 0.00038 -0.00035 1.89073 A16 1.89326 -0.00001 0.00044 -0.00043 0.00001 1.89327 A17 2.01855 0.00001 0.00000 0.00005 0.00004 2.01859 A18 1.84297 -0.00002 0.00031 -0.00026 0.00005 1.84303 A19 1.90570 0.00001 -0.00001 0.00006 0.00007 1.90577 A20 1.90424 0.00001 0.00001 0.00017 0.00017 1.90441 A21 2.15364 -0.00004 0.00255 -0.00019 0.00236 2.15600 A22 2.01860 -0.00001 -0.00002 0.00005 0.00002 2.01862 A23 1.89140 0.00003 -0.00058 0.00048 -0.00011 1.89129 A24 1.89251 -0.00001 0.00031 -0.00046 -0.00014 1.89237 A25 1.90532 0.00001 0.00001 0.00005 0.00008 1.90540 A26 1.90452 0.00001 -0.00001 0.00019 0.00018 1.90470 A27 1.84351 -0.00003 0.00033 -0.00036 -0.00003 1.84348 A28 2.13982 -0.00007 0.00134 -0.00080 0.00054 2.14036 A29 2.38462 0.00004 -0.00060 0.00020 -0.00042 2.38420 A30 1.96803 -0.00005 0.00055 -0.00021 0.00036 1.96839 A31 1.93050 0.00001 0.00007 0.00001 0.00008 1.93058 A32 1.81004 -0.00009 -0.00060 -0.00190 -0.00252 1.80753 A33 2.38465 0.00005 -0.00059 0.00020 -0.00041 2.38424 A34 1.93055 0.00000 0.00005 0.00002 0.00007 1.93061 A35 1.96796 -0.00005 0.00055 -0.00021 0.00036 1.96831 A36 1.80612 -0.00011 -0.00088 -0.00205 -0.00294 1.80318 A37 1.85304 0.00001 -0.00015 0.00023 0.00009 1.85313 A38 1.85303 0.00001 -0.00015 0.00023 0.00009 1.85312 A39 1.85482 -0.00003 0.00010 -0.00031 -0.00022 1.85460 A40 1.89118 0.00001 0.00095 -0.00058 0.00036 1.89155 A41 1.89057 -0.00002 -0.00162 0.00037 -0.00124 1.88933 A42 1.89120 0.00001 0.00095 -0.00058 0.00037 1.89157 A43 1.89054 -0.00002 -0.00166 0.00040 -0.00125 1.88929 A44 2.03739 0.00005 0.00120 0.00061 0.00180 2.03919 A45 0.86539 -0.00002 -0.00783 -0.00196 -0.00970 0.85569 A46 2.29168 0.00001 0.00505 -0.00025 0.00478 2.29646 A47 2.29006 0.00001 0.00489 -0.00031 0.00456 2.29462 D1 0.00313 -0.00004 0.00228 -0.00258 -0.00030 0.00283 D2 3.14050 0.00001 0.00219 -0.00093 0.00127 -3.14142 D3 -3.13424 -0.00007 0.00022 -0.00185 -0.00162 -3.13585 D4 0.00313 -0.00003 0.00013 -0.00019 -0.00005 0.00309 D5 0.00320 0.00000 0.00019 0.00013 0.00032 0.00352 D6 -3.13474 -0.00003 -0.00168 0.00085 -0.00082 -3.13556 D7 3.14077 0.00003 0.00215 -0.00057 0.00157 -3.14084 D8 0.00283 0.00001 0.00029 0.00015 0.00044 0.00326 D9 2.06075 0.00000 -0.00134 -0.00196 -0.00327 2.05748 D10 -1.07677 -0.00004 -0.00332 -0.00125 -0.00454 -1.08131 D11 2.13533 0.00006 -0.00326 0.00261 -0.00065 2.13468 D12 -2.15520 0.00004 -0.00304 0.00228 -0.00076 -2.15596 D13 -0.01004 0.00004 -0.00269 0.00219 -0.00049 -0.01053 D14 -1.00231 0.00002 -0.00319 0.00106 -0.00212 -1.00443 D15 0.99035 -0.00001 -0.00296 0.00073 -0.00223 0.98812 D16 3.13551 -0.00001 -0.00261 0.00064 -0.00196 3.13355 D17 -0.00170 0.00004 -0.00207 0.00262 0.00054 -0.00116 D18 3.13607 0.00007 -0.00012 0.00187 0.00173 3.13780 D19 -3.14082 -0.00001 -0.00227 0.00100 -0.00127 3.14109 D20 -0.00306 0.00002 -0.00032 0.00025 -0.00009 -0.00314 D21 -0.00544 -0.00003 0.00145 -0.00275 -0.00130 -0.00674 D22 -2.15059 -0.00007 0.00191 -0.00324 -0.00133 -2.15192 D23 2.13954 -0.00004 0.00167 -0.00283 -0.00116 2.13838 D24 3.13384 0.00001 0.00164 -0.00124 0.00040 3.13424 D25 0.98869 -0.00003 0.00210 -0.00172 0.00037 0.98906 D26 -1.00437 0.00001 0.00185 -0.00131 0.00054 -1.00383 D27 1.07842 0.00003 0.00363 0.00142 0.00501 1.08343 D28 -2.05949 0.00000 0.00175 0.00214 0.00387 -2.05562 D29 1.04349 0.00005 0.00089 0.00072 0.00164 1.04513 D30 -0.94286 0.00005 0.00117 0.00218 0.00338 -0.93948 D31 -1.04271 -0.00005 -0.00085 -0.00069 -0.00158 -1.04428 D32 0.94686 -0.00006 -0.00078 -0.00201 -0.00283 0.94403 D33 -0.72708 0.00001 -0.00188 -0.00062 -0.00249 -0.72956 D34 -2.75261 0.00003 -0.00220 -0.00017 -0.00236 -2.75497 D35 1.48524 0.00003 -0.00238 -0.00026 -0.00263 1.48261 D36 0.01064 0.00000 0.00083 0.00039 0.00122 0.01186 D37 2.14842 0.00004 0.00005 0.00110 0.00114 2.14957 D38 -2.12798 0.00001 0.00044 0.00081 0.00125 -2.12673 D39 -2.12699 -0.00003 0.00179 -0.00019 0.00160 -2.12539 D40 0.01079 0.00001 0.00101 0.00052 0.00153 0.01232 D41 2.01758 -0.00001 0.00140 0.00023 0.00163 2.01921 D42 2.14999 -0.00001 0.00141 -0.00001 0.00140 2.15139 D43 -1.99541 0.00003 0.00063 0.00070 0.00133 -1.99408 D44 0.01137 0.00000 0.00102 0.00041 0.00143 0.01281 D45 -0.56787 -0.00001 0.00254 0.00107 0.00362 -0.56425 D46 0.73410 -0.00001 0.00208 0.00060 0.00267 0.73676 D47 -1.47824 -0.00003 0.00250 0.00017 0.00266 -1.47557 D48 2.75919 -0.00003 0.00233 0.00011 0.00243 2.76162 D49 0.55922 0.00001 -0.00299 -0.00108 -0.00407 0.55515 D50 1.14028 0.00007 0.00369 0.00282 0.00650 1.14678 D51 -1.99173 -0.00004 0.00178 0.00229 0.00405 -1.98768 D52 -0.00021 0.00000 -0.00015 0.00006 -0.00009 -0.00029 D53 -3.13218 -0.00010 -0.00186 -0.00052 -0.00238 -3.13456 D54 3.13195 0.00011 0.00174 0.00059 0.00232 3.13427 D55 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 D56 3.09112 0.00012 0.00076 0.00176 0.00252 3.09364 D57 -0.04344 0.00004 -0.00063 0.00136 0.00073 -0.04271 D58 -1.13779 -0.00007 -0.00340 -0.00289 -0.00628 -1.14407 D59 1.99404 0.00004 -0.00167 -0.00230 -0.00395 1.99009 D60 0.04349 -0.00004 0.00059 -0.00137 -0.00077 0.04271 D61 -3.09094 -0.00012 -0.00067 -0.00180 -0.00248 -3.09342 D62 0.06784 -0.00006 0.00097 -0.00214 -0.00118 0.06666 D63 2.09707 -0.00006 0.00258 -0.00326 -0.00068 2.09639 D64 -1.96033 -0.00001 0.00364 -0.00263 0.00099 -1.95934 D65 -0.06785 0.00006 -0.00095 0.00215 0.00119 -0.06666 D66 -2.09707 0.00006 -0.00257 0.00326 0.00070 -2.09637 D67 1.96034 0.00001 -0.00360 0.00262 -0.00096 1.95937 D68 1.59270 -0.00004 -0.00372 -0.00162 -0.00529 1.58741 D69 0.40927 -0.00002 0.00180 0.00157 0.00334 0.41261 D70 -0.41219 0.00001 -0.00213 -0.00166 -0.00375 -0.41594 D71 -1.59561 0.00004 0.00339 0.00153 0.00487 -1.59074 D72 -2.55133 -0.00001 -0.00291 -0.00165 -0.00452 -2.55586 D73 2.54842 0.00001 0.00261 0.00153 0.00410 2.55253 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.045223 0.001800 NO RMS Displacement 0.012948 0.001200 NO Predicted change in Energy=-8.105230D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930500 0.730543 1.576023 2 6 0 1.612243 1.420910 0.650183 3 6 0 1.608916 -1.420987 0.646847 4 6 0 0.927106 -0.731226 1.573080 5 1 0 0.356225 1.224061 2.356946 6 1 0 0.348031 -1.225335 2.350087 7 6 0 2.407420 0.771885 -0.443229 8 1 0 2.019656 1.133512 -1.418876 9 1 0 3.453701 1.139204 -0.383072 10 6 0 2.412632 -0.771229 -0.439892 11 1 0 2.039354 -1.139232 -1.418697 12 1 0 3.460453 -1.131502 -0.364757 13 1 0 1.616329 -2.509673 0.631985 14 1 0 1.624394 2.509603 0.639531 15 6 0 -1.270787 -0.672114 -1.433612 16 1 0 -0.812031 -1.447171 -2.006368 17 6 0 -1.271975 0.673404 -1.433371 18 1 0 -0.814456 1.449481 -2.005671 19 8 0 -2.083630 -1.167096 -0.402273 20 8 0 -2.085682 1.166622 -0.401863 21 6 0 -2.578278 -0.000786 0.320566 22 1 0 -3.673565 -0.001753 0.270151 23 1 0 -2.127844 -0.000535 1.322753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341104 0.000000 3 C 2.439815 2.841901 0.000000 4 C 1.461776 2.439844 1.341097 0.000000 5 H 1.087747 2.128232 3.389683 2.182544 0.000000 6 H 2.182637 3.389766 2.128177 1.087755 2.449419 7 C 2.502075 1.499696 2.575764 2.918248 3.500406 8 H 3.212175 2.128283 3.310798 3.690897 4.126989 9 H 3.220497 2.130244 3.319419 3.702529 4.136334 10 C 2.918210 2.575725 1.499716 2.502088 4.004035 11 H 3.700534 3.319188 2.128646 3.217808 4.761675 12 H 3.692492 3.310708 2.129632 3.214542 4.753165 13 H 3.443917 3.930626 1.088812 2.126866 4.301641 14 H 2.126867 1.088813 3.930627 3.443937 2.492065 15 C 3.983844 4.127325 3.630676 3.724839 4.539932 16 H 4.540085 4.600027 3.591826 4.043466 5.247743 17 C 3.729693 3.635749 4.124720 3.980916 4.161822 18 H 4.048490 3.597671 4.598713 4.538279 4.522580 19 O 4.074269 4.633024 3.847077 3.627193 4.391334 20 O 3.633118 3.853065 4.630935 4.071746 3.684730 21 C 3.797701 4.437378 4.433511 3.793422 3.776030 22 H 4.841381 5.487090 5.482767 4.836934 4.700696 23 H 3.154693 4.057229 4.054369 3.151078 2.956314 6 7 8 9 10 6 H 0.000000 7 C 4.004070 0.000000 8 H 4.750113 1.110416 0.000000 9 H 4.765122 1.110516 1.769013 0.000000 10 C 3.500396 1.543126 2.177356 2.176420 0.000000 11 H 4.131793 2.177011 2.272829 2.874746 1.110325 12 H 4.131144 2.176675 2.883982 2.270789 1.110571 13 H 2.491983 3.542672 4.200178 4.209581 2.192078 14 H 4.301729 2.192068 2.507369 2.504012 3.542645 15 C 4.152470 4.073720 3.753335 5.167716 3.816397 16 H 4.513718 4.210995 3.876019 5.246036 3.648177 17 C 4.532569 3.811565 3.323665 4.863343 4.080478 18 H 5.242007 3.644289 2.911418 4.576708 4.218686 19 O 3.673126 4.891917 4.812820 5.998451 4.513812 20 O 4.383793 4.510597 4.229564 5.539482 4.898116 21 C 3.765868 5.102703 5.045125 6.178952 5.106962 22 H 4.690045 6.171370 6.046024 7.247510 6.175602 23 H 2.947119 4.927874 5.099447 5.946637 4.931208 11 12 13 14 15 11 H 0.000000 12 H 1.769286 0.000000 13 H 2.502469 2.508713 0.000000 14 H 4.209808 4.199685 5.019288 0.000000 15 C 3.342970 4.872178 3.997343 4.775282 0.000000 16 H 2.927555 4.587881 3.739886 5.347243 1.067342 17 C 3.775018 5.176437 4.768645 4.007181 1.345519 18 H 3.897461 5.256321 5.342363 3.750858 2.244250 19 O 4.246514 5.544324 4.069631 5.324746 1.403346 20 O 4.833924 6.003529 5.318728 4.080779 2.260423 21 C 5.063952 6.181784 4.897573 4.905735 2.288527 22 H 6.064940 7.250769 5.865455 5.874668 3.020850 23 H 5.116416 5.946078 4.559799 4.565838 2.963632 16 17 18 19 20 16 H 0.000000 17 C 2.244263 0.000000 18 H 2.896654 1.067308 0.000000 19 O 2.066041 2.260395 3.320868 0.000000 20 O 3.320924 1.403350 2.065968 2.333720 0.000000 21 C 3.259797 2.288504 3.259711 1.458579 1.458560 22 H 3.931940 3.020837 3.931914 2.082804 2.082805 23 H 3.860980 2.963600 3.860821 2.082915 2.082867 21 22 23 21 C 0.000000 22 H 1.096448 0.000000 23 H 1.098758 1.870087 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 1.186666 0.732133 1.374989 2 6 0 1.675431 1.421112 0.333367 3 6 0 1.671128 -1.420785 0.334346 4 6 0 1.182564 -0.729637 1.374616 5 1 0 0.775297 1.226820 2.252059 6 1 0 0.765589 -1.222579 2.250031 7 6 0 2.242691 0.770454 -0.892988 8 1 0 1.672639 1.131041 -1.775054 9 1 0 3.280745 1.137447 -1.037925 10 6 0 2.248241 -0.772657 -0.888772 11 1 0 1.691682 -1.141708 -1.775826 12 1 0 3.290618 -1.133237 -1.018394 13 1 0 1.675360 -2.509490 0.319707 14 1 0 1.685428 2.509788 0.319174 15 6 0 -1.558093 -0.673347 -1.147299 16 1 0 -1.219592 -1.449275 -1.797354 17 6 0 -1.559027 0.672171 -1.148537 18 1 0 -1.221437 1.447377 -1.799871 19 8 0 -2.154911 -1.166763 0.023056 20 8 0 -2.156523 1.166955 0.020897 21 6 0 -2.499377 0.000615 0.826812 22 1 0 -3.583557 0.000004 0.990371 23 1 0 -1.862640 0.001914 1.722263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7355699 0.7286185 0.7091165 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.7566309033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000356 -0.001634 0.000038 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.562688597898E-01 A.U. after 9 cycles NFock= 8 Conv=0.96D-08 -V/T= 0.9985 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 -0.000070488 0.000027246 -0.000003870 2 6 0.000012891 0.000015190 0.000006001 3 6 0.000018674 -0.000012375 0.000002697 4 6 -0.000051129 -0.000033611 0.000004887 5 1 0.000096543 0.000032995 0.000043984 6 1 0.000078981 -0.000021926 0.000031922 7 6 -0.000171482 -0.000026381 -0.000023182 8 1 0.000155521 -0.000053811 0.000020439 9 1 0.000064598 0.000018942 0.000009205 10 6 -0.000222386 0.000031191 -0.000010400 11 1 0.000209769 0.000043534 -0.000003636 12 1 0.000069652 -0.000022032 0.000011865 13 1 -0.000050488 -0.000003730 -0.000042923 14 1 -0.000045735 0.000003329 -0.000040533 15 6 0.000133245 0.000082843 0.000058478 16 1 -0.000215427 -0.000116251 -0.000068596 17 6 0.000147745 -0.000085279 0.000068783 18 1 -0.000217406 0.000124859 -0.000087751 19 8 0.000081139 -0.000021588 0.000005690 20 8 0.000081886 0.000021378 0.000005956 21 6 0.000155812 -0.000001377 0.000018374 22 1 -0.000021852 0.000000125 -0.000045978 23 1 -0.000240063 -0.000003272 0.000038592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240063 RMS 0.000085213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120359 RMS 0.000038631 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.28D-05 DEPred=-8.11D-06 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 8.3306D-01 3.9301D-01 Trust test= 1.58D+00 RLast= 1.31D-01 DXMaxT set to 4.95D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00056 0.00492 0.00830 0.01049 0.01087 Eigenvalues --- 0.01171 0.01351 0.01486 0.01583 0.01714 Eigenvalues --- 0.01732 0.02003 0.02027 0.02420 0.02861 Eigenvalues --- 0.03159 0.03584 0.03640 0.04906 0.05077 Eigenvalues --- 0.05563 0.05726 0.06701 0.07429 0.07997 Eigenvalues --- 0.08077 0.08199 0.08892 0.09352 0.10222 Eigenvalues --- 0.11410 0.13573 0.14614 0.16000 0.16004 Eigenvalues --- 0.18141 0.18265 0.20859 0.20869 0.22146 Eigenvalues --- 0.26914 0.28899 0.30511 0.31194 0.31470 Eigenvalues --- 0.31966 0.32394 0.32502 0.32774 0.33870 Eigenvalues --- 0.34086 0.34632 0.34951 0.34969 0.35000 Eigenvalues --- 0.35110 0.36543 0.36694 0.41251 0.43748 Eigenvalues --- 0.51555 0.52300 0.55254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.03378173D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.46857 -1.85320 -0.04991 1.27779 -0.84325 Iteration 1 RMS(Cart)= 0.01133453 RMS(Int)= 0.00001806 Iteration 2 RMS(Cart)= 0.00002048 RMS(Int)= 0.00000839 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53432 0.00003 -0.00043 0.00044 0.00000 2.53431 R2 2.76236 0.00007 0.00054 -0.00008 0.00045 2.76280 R3 2.05554 0.00000 -0.00011 0.00005 -0.00007 2.05548 R4 2.83402 0.00002 -0.00005 0.00031 0.00025 2.83426 R5 2.05756 0.00000 -0.00013 0.00012 -0.00001 2.05755 R6 2.53431 0.00003 -0.00044 0.00045 0.00000 2.53430 R7 2.83405 0.00001 -0.00008 0.00030 0.00022 2.83427 R8 2.05756 0.00000 -0.00014 0.00012 -0.00001 2.05755 R9 2.05556 0.00000 -0.00013 0.00007 -0.00007 2.05549 R10 5.58662 0.00001 0.04668 0.00639 0.05306 5.63969 R11 5.56925 0.00000 0.04374 0.00534 0.04908 5.61833 R12 2.09838 -0.00005 -0.00023 -0.00009 -0.00033 2.09805 R13 2.09857 0.00007 -0.00037 0.00052 0.00015 2.09872 R14 2.91609 -0.00002 0.00012 -0.00024 -0.00012 2.91597 R15 5.50178 0.00004 0.06066 0.01059 0.07125 5.57304 R16 2.09821 -0.00005 -0.00031 -0.00006 -0.00037 2.09784 R17 2.09868 0.00007 -0.00028 0.00050 0.00022 2.09890 R18 5.53228 0.00005 0.06335 0.01162 0.07498 5.60726 R19 2.01698 0.00002 -0.00019 0.00019 0.00000 2.01698 R20 2.54266 0.00001 0.00012 -0.00002 0.00010 2.54276 R21 2.65194 -0.00001 -0.00032 0.00003 -0.00028 2.65166 R22 2.01692 0.00003 -0.00016 0.00017 0.00001 2.01693 R23 2.65195 -0.00001 -0.00030 0.00002 -0.00028 2.65167 R24 2.75632 0.00002 0.00060 -0.00019 0.00042 2.75673 R25 2.75628 0.00002 0.00062 -0.00020 0.00042 2.75670 R26 2.07199 0.00002 -0.00092 0.00061 -0.00031 2.07167 R27 2.07635 -0.00007 -0.00076 -0.00006 -0.00082 2.07553 A1 2.11129 -0.00002 0.00012 -0.00010 0.00002 2.11132 A2 2.12993 -0.00002 0.00121 -0.00032 0.00091 2.13083 A3 2.04196 0.00003 -0.00133 0.00041 -0.00093 2.04103 A4 2.15327 0.00001 -0.00024 0.00013 -0.00012 2.15314 A5 2.12603 0.00000 0.00031 -0.00009 0.00021 2.12625 A6 2.00388 -0.00001 -0.00006 -0.00004 -0.00009 2.00379 A7 2.15327 0.00001 -0.00024 0.00012 -0.00013 2.15314 A8 2.12604 0.00000 0.00030 -0.00010 0.00021 2.12625 A9 2.00387 -0.00001 -0.00006 -0.00002 -0.00008 2.00380 A10 2.11126 -0.00001 0.00014 -0.00011 0.00003 2.11129 A11 2.04209 0.00003 -0.00140 0.00044 -0.00097 2.04113 A12 2.12983 -0.00001 0.00125 -0.00033 0.00093 2.13076 A13 1.57532 -0.00006 0.00055 -0.00042 0.00011 1.57543 A14 1.58024 -0.00005 0.00132 -0.00014 0.00116 1.58140 A15 1.89073 0.00003 0.00086 0.00023 0.00108 1.89181 A16 1.89327 -0.00002 -0.00084 0.00033 -0.00050 1.89277 A17 2.01859 0.00001 0.00012 -0.00003 0.00009 2.01869 A18 1.84303 -0.00002 -0.00031 -0.00015 -0.00046 1.84257 A19 1.90577 0.00000 0.00027 -0.00022 0.00005 1.90582 A20 1.90441 -0.00001 -0.00015 -0.00016 -0.00031 1.90410 A21 2.15600 -0.00003 0.00082 -0.00001 0.00081 2.15681 A22 2.01862 0.00000 0.00010 -0.00001 0.00009 2.01871 A23 1.89129 0.00004 0.00115 0.00022 0.00137 1.89265 A24 1.89237 -0.00001 -0.00096 0.00029 -0.00067 1.89170 A25 1.90540 0.00001 0.00026 -0.00022 0.00005 1.90545 A26 1.90470 0.00000 -0.00010 -0.00018 -0.00027 1.90443 A27 1.84348 -0.00004 -0.00052 -0.00011 -0.00064 1.84284 A28 2.14036 -0.00006 -0.00105 -0.00061 -0.00166 2.13870 A29 2.38420 0.00006 -0.00010 0.00037 0.00024 2.38444 A30 1.96839 -0.00006 0.00002 -0.00038 -0.00035 1.96804 A31 1.93058 0.00000 0.00010 0.00002 0.00012 1.93070 A32 1.80753 -0.00011 -0.00427 -0.00136 -0.00563 1.80189 A33 2.38424 0.00007 -0.00010 0.00037 0.00024 2.38449 A34 1.93061 -0.00001 0.00010 0.00002 0.00012 1.93073 A35 1.96831 -0.00006 0.00002 -0.00038 -0.00035 1.96796 A36 1.80318 -0.00012 -0.00470 -0.00151 -0.00622 1.79696 A37 1.85313 0.00002 0.00025 -0.00004 0.00019 1.85332 A38 1.85312 0.00002 0.00024 -0.00004 0.00019 1.85331 A39 1.85460 -0.00003 -0.00034 0.00024 -0.00012 1.85448 A40 1.89155 -0.00001 -0.00038 0.00015 -0.00023 1.89132 A41 1.88933 0.00004 -0.00069 0.00021 -0.00047 1.88886 A42 1.89157 -0.00001 -0.00037 0.00014 -0.00023 1.89134 A43 1.88929 0.00005 -0.00068 0.00022 -0.00045 1.88884 A44 2.03919 -0.00004 0.00226 -0.00087 0.00137 2.04056 A45 0.85569 0.00003 -0.00823 -0.00066 -0.00887 0.84682 A46 2.29646 -0.00007 0.00255 -0.00072 0.00181 2.29827 A47 2.29462 -0.00007 0.00235 -0.00081 0.00152 2.29614 D1 0.00283 -0.00003 -0.00200 -0.00147 -0.00348 -0.00065 D2 -3.14142 -0.00001 -0.00106 -0.00135 -0.00241 3.13936 D3 -3.13585 -0.00005 -0.00237 -0.00114 -0.00350 -3.13936 D4 0.00309 -0.00003 -0.00142 -0.00102 -0.00244 0.00065 D5 0.00352 0.00000 0.00036 0.00012 0.00048 0.00400 D6 -3.13556 -0.00002 -0.00001 0.00049 0.00049 -3.13507 D7 -3.14084 0.00002 0.00071 -0.00020 0.00050 -3.14034 D8 0.00326 0.00000 0.00034 0.00018 0.00052 0.00378 D9 2.05748 0.00002 -0.00394 -0.00067 -0.00461 2.05287 D10 -1.08131 -0.00001 -0.00429 -0.00035 -0.00463 -1.08594 D11 2.13468 0.00006 0.00222 0.00095 0.00318 2.13786 D12 -2.15596 0.00004 0.00187 0.00106 0.00293 -2.15303 D13 -0.01053 0.00003 0.00111 0.00108 0.00219 -0.00834 D14 -1.00443 0.00004 0.00134 0.00084 0.00218 -1.00225 D15 0.98812 0.00002 0.00099 0.00094 0.00193 0.99005 D16 3.13355 0.00001 0.00022 0.00097 0.00119 3.13474 D17 -0.00116 0.00003 0.00218 0.00159 0.00376 0.00261 D18 3.13780 0.00005 0.00256 0.00119 0.00374 3.14154 D19 3.14109 0.00001 0.00087 0.00149 0.00236 -3.13974 D20 -0.00314 0.00003 0.00125 0.00110 0.00234 -0.00080 D21 -0.00674 -0.00003 -0.00287 -0.00183 -0.00470 -0.01143 D22 -2.15192 -0.00007 -0.00419 -0.00171 -0.00590 -2.15782 D23 2.13838 -0.00004 -0.00367 -0.00184 -0.00552 2.13286 D24 3.13424 -0.00001 -0.00164 -0.00174 -0.00338 3.13086 D25 0.98906 -0.00005 -0.00296 -0.00162 -0.00459 0.98447 D26 -1.00383 -0.00002 -0.00245 -0.00175 -0.00420 -1.00803 D27 1.08343 0.00000 0.00491 0.00050 0.00541 1.08884 D28 -2.05562 -0.00001 0.00454 0.00088 0.00543 -2.05020 D29 1.04513 -0.00001 0.00219 -0.00021 0.00198 1.04712 D30 -0.93948 0.00003 0.00507 0.00095 0.00601 -0.93347 D31 -1.04428 0.00001 -0.00217 0.00028 -0.00190 -1.04618 D32 0.94403 -0.00003 -0.00461 -0.00069 -0.00529 0.93874 D33 -0.72956 0.00001 -0.00281 0.00035 -0.00247 -0.73204 D34 -2.75497 0.00003 -0.00210 -0.00007 -0.00217 -2.75714 D35 1.48261 0.00004 -0.00189 0.00032 -0.00158 1.48103 D36 0.01186 0.00000 0.00121 0.00050 0.00171 0.01357 D37 2.14957 0.00006 0.00301 0.00061 0.00362 2.15319 D38 -2.12673 0.00002 0.00247 0.00027 0.00274 -2.12398 D39 -2.12539 -0.00005 -0.00022 0.00039 0.00017 -2.12522 D40 0.01232 0.00001 0.00158 0.00051 0.00208 0.01440 D41 2.01921 -0.00003 0.00104 0.00016 0.00121 2.02041 D42 2.15139 -0.00002 0.00008 0.00079 0.00087 2.15226 D43 -1.99408 0.00004 0.00188 0.00090 0.00277 -1.99131 D44 0.01281 0.00000 0.00134 0.00056 0.00190 0.01470 D45 -0.56425 -0.00004 0.00397 -0.00013 0.00382 -0.56044 D46 0.73676 -0.00001 0.00280 -0.00026 0.00254 0.73931 D47 -1.47557 -0.00004 0.00171 -0.00025 0.00147 -1.47411 D48 2.76162 -0.00002 0.00197 0.00012 0.00210 2.76371 D49 0.55515 0.00005 -0.00415 -0.00003 -0.00416 0.55099 D50 1.14678 0.00006 0.00797 0.00151 0.00946 1.15624 D51 -1.98768 -0.00002 0.00472 0.00185 0.00656 -1.98112 D52 -0.00029 0.00000 0.00000 0.00009 0.00009 -0.00020 D53 -3.13456 -0.00008 -0.00315 0.00031 -0.00284 -3.13740 D54 3.13427 0.00008 0.00320 -0.00026 0.00295 3.13722 D55 0.00000 0.00000 0.00005 -0.00003 0.00002 0.00002 D56 3.09364 0.00008 0.00493 0.00127 0.00620 3.09984 D57 -0.04271 0.00002 0.00254 0.00153 0.00407 -0.03864 D58 -1.14407 -0.00006 -0.00791 -0.00159 -0.00948 -1.15355 D59 1.99009 0.00002 -0.00471 -0.00181 -0.00650 1.98358 D60 0.04271 -0.00002 -0.00262 -0.00148 -0.00411 0.03861 D61 -3.09342 -0.00008 -0.00497 -0.00131 -0.00629 -3.09971 D62 0.06666 -0.00003 -0.00404 -0.00235 -0.00639 0.06027 D63 2.09639 -0.00007 -0.00483 -0.00198 -0.00682 2.08957 D64 -1.95934 -0.00009 -0.00274 -0.00282 -0.00558 -1.96492 D65 -0.06666 0.00003 0.00407 0.00233 0.00640 -0.06026 D66 -2.09637 0.00006 0.00487 0.00196 0.00683 -2.08954 D67 1.95937 0.00009 0.00276 0.00280 0.00558 1.96495 D68 1.58741 -0.00001 -0.00529 -0.00074 -0.00603 1.58138 D69 0.41261 0.00002 0.00385 0.00112 0.00497 0.41757 D70 -0.41594 -0.00002 -0.00418 -0.00124 -0.00542 -0.42136 D71 -1.59074 0.00001 0.00496 0.00062 0.00558 -1.58516 D72 -2.55586 -0.00002 -0.00475 -0.00099 -0.00573 -2.56159 D73 2.55253 0.00001 0.00439 0.00088 0.00527 2.55780 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.045294 0.001800 NO RMS Displacement 0.011335 0.001200 NO Predicted change in Energy=-3.569590D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942761 0.730803 1.581498 2 6 0 1.622262 1.421166 0.654013 3 6 0 1.617801 -1.421028 0.649961 4 6 0 0.938554 -0.731198 1.578021 5 1 0 0.370725 1.223428 2.364576 6 1 0 0.360754 -1.224323 2.356548 7 6 0 2.417552 0.771902 -0.439355 8 1 0 2.031187 1.133203 -1.415481 9 1 0 3.463880 1.139202 -0.378471 10 6 0 2.423153 -0.771148 -0.435653 11 1 0 2.053510 -1.139456 -1.415499 12 1 0 3.471068 -1.130888 -0.357629 13 1 0 1.622933 -2.509694 0.633234 14 1 0 1.633304 2.509854 0.642247 15 6 0 -1.289473 -0.672267 -1.441670 16 1 0 -0.835530 -1.447488 -2.018025 17 6 0 -1.290857 0.673303 -1.441546 18 1 0 -0.838424 1.449574 -2.017625 19 8 0 -2.096427 -1.167373 -0.405977 20 8 0 -2.098797 1.166598 -0.405751 21 6 0 -2.592098 -0.000948 0.316422 22 1 0 -3.687142 -0.002067 0.264360 23 1 0 -2.141982 -0.000570 1.318275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341101 0.000000 3 C 2.440045 2.842201 0.000000 4 C 1.462012 2.440066 1.341096 0.000000 5 H 1.087712 2.128726 3.389433 2.182123 0.000000 6 H 2.182190 3.389491 2.128685 1.087718 2.447785 7 C 2.502108 1.499828 2.575879 2.918313 3.500773 8 H 3.213795 2.129072 3.310745 3.692004 4.129663 9 H 3.219365 2.130043 3.319707 3.701828 4.135095 10 C 2.918273 2.575857 1.499831 2.502102 4.004008 11 H 3.703191 3.320488 2.129612 3.220398 4.764867 12 H 3.690317 3.309756 2.129323 3.212494 4.750298 13 H 3.444221 3.930915 1.088806 2.126980 4.301368 14 H 2.126984 1.088807 3.930920 3.444237 2.493074 15 C 4.011361 4.153620 3.658935 3.753148 4.564804 16 H 4.567695 4.627063 3.624594 4.073328 5.272195 17 C 3.759142 3.665642 4.149809 4.007579 4.189279 18 H 4.079575 3.632276 4.624869 4.565314 4.551579 19 O 4.097535 4.653253 3.869734 3.652070 4.413472 20 O 3.659255 3.877394 4.650101 4.094202 3.711668 21 C 3.825063 4.460629 4.455461 3.819739 3.804255 22 H 4.869081 5.510644 5.504958 4.863580 4.730648 23 H 3.181168 4.078249 4.074348 3.176632 2.984395 6 7 8 9 10 6 H 0.000000 7 C 4.004049 0.000000 8 H 4.751471 1.110243 0.000000 9 H 4.764029 1.110594 1.768626 0.000000 10 C 3.500749 1.543065 2.177212 2.176194 0.000000 11 H 4.135331 2.176850 2.272769 2.873474 1.110128 12 H 4.129109 2.176507 2.884166 2.270197 1.110688 13 H 2.493007 3.542702 4.199357 4.210353 2.192125 14 H 4.301429 2.192119 2.507534 2.504309 3.542697 15 C 4.177855 4.102718 3.779840 5.196747 3.847784 16 H 4.540681 4.242692 3.903984 5.278639 3.685152 17 C 4.555691 3.842708 3.353828 4.894356 4.110003 18 H 5.265087 3.681243 2.949124 4.614431 4.251132 19 O 3.697638 4.913035 4.832075 6.019806 4.537012 20 O 4.404111 4.533687 4.251757 5.562811 4.919734 21 C 3.791846 5.124948 5.065625 6.201427 5.129480 22 H 4.717692 6.193669 6.067124 7.269996 6.198162 23 H 2.973091 4.947254 5.116073 5.966885 4.950809 11 12 13 14 15 11 H 0.000000 12 H 1.768794 0.000000 13 H 2.502049 2.509685 0.000000 14 H 4.210506 4.199063 5.019566 0.000000 15 C 3.375572 4.903900 4.020382 4.797003 0.000000 16 H 2.967233 4.626439 3.768487 5.369613 1.067341 17 C 3.804151 5.206334 4.788147 4.033092 1.345571 18 H 3.927966 5.290188 5.362941 3.782665 2.244411 19 O 4.271053 5.567825 4.088450 5.341504 1.403198 20 O 4.855835 6.025293 5.333469 4.102586 2.260434 21 C 5.086986 6.204280 4.915350 4.925882 2.288753 22 H 6.088569 7.273313 5.883975 5.895735 3.018033 23 H 5.135439 5.965953 4.575977 4.583887 2.965678 16 17 18 19 20 16 H 0.000000 17 C 2.244416 0.000000 18 H 2.897064 1.067314 0.000000 19 O 2.065678 2.260405 3.320902 0.000000 20 O 3.320952 1.403203 2.065612 2.333972 0.000000 21 C 3.260009 2.288732 3.259933 1.458800 1.458782 22 H 3.928132 3.018016 3.928093 2.082706 2.082707 23 H 3.864102 2.965658 3.863989 2.082438 2.082405 21 22 23 21 C 0.000000 22 H 1.096281 0.000000 23 H 1.098323 1.870363 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 1.205767 0.733937 1.373279 2 6 0 1.688793 1.421547 0.328085 3 6 0 1.682829 -1.420644 0.332121 4 6 0 1.200550 -0.728065 1.374368 5 1 0 0.799882 1.228881 2.252713 6 1 0 0.787841 -1.218874 2.252950 7 6 0 2.252173 0.769047 -0.899241 8 1 0 1.680645 1.128298 -1.780679 9 1 0 3.290004 1.135688 -1.047230 10 6 0 2.257966 -0.773994 -0.892850 11 1 0 1.701893 -1.144371 -1.779409 12 1 0 3.300537 -1.134350 -1.022527 13 1 0 1.684251 -2.509351 0.317439 14 1 0 1.697595 2.510194 0.311641 15 6 0 -1.580218 -0.674679 -1.145671 16 1 0 -1.249328 -1.451631 -1.798415 17 6 0 -1.581176 0.670888 -1.148649 18 1 0 -1.251280 1.445425 -1.804714 19 8 0 -2.166748 -1.166675 0.030292 20 8 0 -2.168377 1.167292 0.025130 21 6 0 -2.509576 0.001863 0.833464 22 1 0 -3.593316 0.001460 0.998810 23 1 0 -1.870369 0.004302 1.726617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7334970 0.7203813 0.7016115 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.1429283230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000620 -0.001657 0.000066 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.562793194136E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9985 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 -0.000028270 -0.000135565 -0.000026683 2 6 0.000054245 -0.000042502 -0.000014047 3 6 0.000052841 0.000040428 -0.000017498 4 6 -0.000014394 0.000132703 -0.000017756 5 1 0.000061968 0.000109722 -0.000027913 6 1 0.000044340 -0.000102278 -0.000040764 7 6 -0.000162034 0.000015531 0.000054350 8 1 0.000059540 -0.000013725 0.000008515 9 1 0.000055674 0.000026289 0.000015058 10 6 -0.000182064 -0.000011385 0.000069674 11 1 0.000104164 0.000002598 -0.000014517 12 1 0.000056204 -0.000022662 0.000025105 13 1 -0.000042418 0.000005524 -0.000024499 14 1 -0.000035781 -0.000006117 -0.000021030 15 6 0.000072910 0.000149786 -0.000024777 16 1 -0.000105053 -0.000103173 -0.000028228 17 6 0.000087768 -0.000148979 -0.000015876 18 1 -0.000107286 0.000108837 -0.000043820 19 8 -0.000025884 0.000038496 0.000055780 20 8 -0.000025584 -0.000040876 0.000055532 21 6 0.000424898 -0.000000562 -0.000221105 22 1 -0.000112503 -0.000000040 0.000029846 23 1 -0.000233281 -0.000002051 0.000224650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424898 RMS 0.000096175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110958 RMS 0.000038674 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.05D-05 DEPred=-3.57D-06 R= 2.93D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 8.3306D-01 3.9605D-01 Trust test= 2.93D+00 RLast= 1.32D-01 DXMaxT set to 4.95D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00044 0.00492 0.00825 0.00850 0.01041 Eigenvalues --- 0.01105 0.01344 0.01492 0.01583 0.01713 Eigenvalues --- 0.01734 0.01949 0.01999 0.02408 0.02431 Eigenvalues --- 0.03157 0.03579 0.03603 0.04893 0.05065 Eigenvalues --- 0.05553 0.05629 0.06683 0.07426 0.08048 Eigenvalues --- 0.08083 0.08178 0.08887 0.09332 0.10712 Eigenvalues --- 0.11411 0.13416 0.14610 0.16000 0.16006 Eigenvalues --- 0.18193 0.18284 0.20845 0.20871 0.22157 Eigenvalues --- 0.26928 0.28919 0.30529 0.31235 0.31591 Eigenvalues --- 0.31965 0.32409 0.32502 0.32687 0.34061 Eigenvalues --- 0.34485 0.34879 0.34951 0.35018 0.35028 Eigenvalues --- 0.35213 0.36649 0.36709 0.41265 0.43766 Eigenvalues --- 0.51717 0.52314 0.55334 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.37219405D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.94797 -1.07656 -0.49877 0.78788 -0.16052 Iteration 1 RMS(Cart)= 0.00572555 RMS(Int)= 0.00001156 Iteration 2 RMS(Cart)= 0.00001010 RMS(Int)= 0.00000837 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53431 -0.00004 -0.00001 -0.00011 -0.00012 2.53419 R2 2.76280 -0.00004 0.00030 -0.00038 -0.00006 2.76274 R3 2.05548 0.00001 -0.00006 0.00000 -0.00005 2.05542 R4 2.83426 -0.00009 -0.00007 -0.00029 -0.00036 2.83390 R5 2.05755 -0.00001 -0.00002 -0.00001 -0.00003 2.05751 R6 2.53430 -0.00004 0.00000 -0.00011 -0.00012 2.53418 R7 2.83427 -0.00009 -0.00010 -0.00028 -0.00038 2.83389 R8 2.05755 -0.00001 -0.00001 -0.00001 -0.00003 2.05752 R9 2.05549 0.00001 -0.00004 0.00000 -0.00004 2.05544 R10 5.63969 -0.00001 0.02500 0.00196 0.02695 5.66664 R11 5.61833 -0.00002 0.02243 0.00084 0.02326 5.64159 R12 2.09805 -0.00001 -0.00022 0.00000 -0.00022 2.09783 R13 2.09872 0.00006 0.00052 -0.00012 0.00040 2.09911 R14 2.91597 0.00001 -0.00004 0.00000 -0.00004 2.91593 R15 5.57304 0.00002 0.03490 0.00547 0.04037 5.61341 R16 2.09784 0.00000 -0.00024 0.00000 -0.00024 2.09760 R17 2.09890 0.00006 0.00058 -0.00014 0.00043 2.09933 R18 5.60726 0.00002 0.03729 0.00657 0.04386 5.65112 R19 2.01698 0.00004 0.00012 0.00006 0.00018 2.01717 R20 2.54276 -0.00005 -0.00004 -0.00005 -0.00008 2.54268 R21 2.65166 0.00003 -0.00014 0.00014 0.00000 2.65166 R22 2.01693 0.00004 0.00012 0.00005 0.00017 2.01710 R23 2.65167 0.00003 -0.00015 0.00014 -0.00001 2.65166 R24 2.75673 -0.00006 0.00025 -0.00034 -0.00009 2.75664 R25 2.75670 -0.00006 0.00025 -0.00035 -0.00010 2.75660 R26 2.07167 0.00011 0.00003 0.00040 0.00043 2.07210 R27 2.07553 0.00005 -0.00014 -0.00015 -0.00028 2.07525 A1 2.11132 -0.00001 0.00000 -0.00001 -0.00002 2.11130 A2 2.13083 -0.00007 0.00020 -0.00051 -0.00032 2.13052 A3 2.04103 0.00007 -0.00020 0.00053 0.00033 2.04137 A4 2.15314 0.00001 -0.00007 0.00007 0.00000 2.15315 A5 2.12625 -0.00001 0.00019 -0.00016 0.00002 2.12627 A6 2.00379 0.00000 -0.00011 0.00009 -0.00002 2.00377 A7 2.15314 0.00001 -0.00008 0.00007 -0.00002 2.15312 A8 2.12625 -0.00001 0.00017 -0.00016 0.00001 2.12626 A9 2.00380 0.00000 -0.00009 0.00009 0.00001 2.00380 A10 2.11129 0.00000 -0.00001 -0.00001 -0.00003 2.11127 A11 2.04113 0.00007 -0.00021 0.00055 0.00035 2.04147 A12 2.13076 -0.00006 0.00022 -0.00053 -0.00032 2.13044 A13 1.57543 -0.00004 -0.00076 -0.00017 -0.00093 1.57450 A14 1.58140 -0.00004 -0.00011 0.00010 -0.00001 1.58139 A15 1.89181 0.00002 0.00123 -0.00012 0.00110 1.89292 A16 1.89277 -0.00002 -0.00056 -0.00020 -0.00076 1.89201 A17 2.01869 0.00000 0.00007 -0.00006 0.00000 2.01869 A18 1.84257 -0.00002 -0.00055 0.00010 -0.00045 1.84211 A19 1.90582 0.00001 0.00000 0.00036 0.00035 1.90618 A20 1.90410 0.00001 -0.00024 -0.00006 -0.00029 1.90381 A21 2.15681 0.00000 -0.00028 0.00010 -0.00018 2.15662 A22 2.01871 -0.00001 0.00008 -0.00006 0.00002 2.01873 A23 1.89265 0.00002 0.00137 -0.00017 0.00120 1.89385 A24 1.89170 -0.00001 -0.00063 -0.00023 -0.00086 1.89084 A25 1.90545 0.00001 -0.00002 0.00033 0.00031 1.90576 A26 1.90443 0.00001 -0.00019 -0.00005 -0.00024 1.90419 A27 1.84284 -0.00002 -0.00068 0.00021 -0.00047 1.84237 A28 2.13870 -0.00002 -0.00182 -0.00052 -0.00234 2.13636 A29 2.38444 0.00007 0.00054 0.00019 0.00073 2.38518 A30 1.96804 -0.00005 -0.00060 -0.00013 -0.00072 1.96732 A31 1.93070 -0.00002 0.00006 -0.00006 -0.00001 1.93068 A32 1.80189 -0.00008 -0.00432 -0.00074 -0.00505 1.79684 A33 2.38449 0.00007 0.00053 0.00020 0.00073 2.38522 A34 1.93073 -0.00002 0.00007 -0.00007 0.00000 1.93072 A35 1.96796 -0.00005 -0.00060 -0.00013 -0.00072 1.96724 A36 1.79696 -0.00009 -0.00470 -0.00090 -0.00558 1.79138 A37 1.85332 0.00003 0.00023 0.00002 0.00023 1.85356 A38 1.85331 0.00003 0.00023 0.00002 0.00023 1.85354 A39 1.85448 -0.00002 -0.00014 0.00017 0.00001 1.85450 A40 1.89132 0.00000 -0.00073 0.00039 -0.00034 1.89098 A41 1.88886 0.00006 0.00060 0.00011 0.00073 1.88959 A42 1.89134 0.00000 -0.00074 0.00039 -0.00034 1.89100 A43 1.88884 0.00007 0.00064 0.00009 0.00074 1.88958 A44 2.04056 -0.00010 0.00033 -0.00106 -0.00074 2.03982 A45 0.84682 0.00005 -0.00382 0.00009 -0.00378 0.84304 A46 2.29827 -0.00010 -0.00078 -0.00072 -0.00151 2.29676 A47 2.29614 -0.00010 -0.00096 -0.00082 -0.00178 2.29436 D1 -0.00065 -0.00002 -0.00406 0.00045 -0.00361 -0.00426 D2 3.13936 -0.00001 -0.00318 -0.00010 -0.00328 3.13608 D3 -3.13936 -0.00003 -0.00284 -0.00034 -0.00318 3.14065 D4 0.00065 -0.00002 -0.00196 -0.00089 -0.00285 -0.00220 D5 0.00400 0.00000 0.00035 0.00016 0.00051 0.00451 D6 -3.13507 -0.00001 0.00147 -0.00064 0.00083 -3.13424 D7 -3.14034 0.00002 -0.00081 0.00091 0.00010 -3.14023 D8 0.00378 0.00000 0.00031 0.00011 0.00042 0.00420 D9 2.05287 0.00004 -0.00342 0.00106 -0.00238 2.05049 D10 -1.08594 0.00002 -0.00225 0.00030 -0.00197 -1.08791 D11 2.13786 0.00004 0.00412 -0.00048 0.00364 2.14150 D12 -2.15303 0.00002 0.00382 -0.00053 0.00328 -2.14974 D13 -0.00834 0.00001 0.00311 -0.00081 0.00230 -0.00604 D14 -1.00225 0.00003 0.00330 0.00003 0.00333 -0.99892 D15 0.99005 0.00001 0.00299 -0.00002 0.00298 0.99303 D16 3.13474 0.00000 0.00229 -0.00029 0.00199 3.13673 D17 0.00261 0.00002 0.00420 -0.00035 0.00385 0.00646 D18 3.14154 0.00003 0.00302 0.00050 0.00352 -3.13812 D19 -3.13974 0.00001 0.00320 0.00001 0.00321 -3.13652 D20 -0.00080 0.00002 0.00202 0.00086 0.00288 0.00208 D21 -0.01143 -0.00002 -0.00475 -0.00005 -0.00480 -0.01623 D22 -2.15782 -0.00005 -0.00586 -0.00031 -0.00616 -2.16398 D23 2.13286 -0.00002 -0.00544 -0.00035 -0.00578 2.12708 D24 3.13086 -0.00001 -0.00381 -0.00039 -0.00420 3.12666 D25 0.98447 -0.00004 -0.00492 -0.00065 -0.00556 0.97891 D26 -1.00803 -0.00002 -0.00450 -0.00068 -0.00518 -1.01321 D27 1.08884 -0.00002 0.00278 -0.00005 0.00275 1.09159 D28 -2.05020 -0.00004 0.00392 -0.00086 0.00307 -2.04712 D29 1.04712 -0.00007 0.00101 -0.00058 0.00042 1.04754 D30 -0.93347 0.00000 0.00424 0.00014 0.00436 -0.92912 D31 -1.04618 0.00006 -0.00095 0.00062 -0.00032 -1.04650 D32 0.93874 0.00000 -0.00378 0.00009 -0.00367 0.93507 D33 -0.73204 0.00000 -0.00116 -0.00040 -0.00157 -0.73360 D34 -2.75714 0.00002 -0.00082 -0.00016 -0.00098 -2.75812 D35 1.48103 0.00001 -0.00024 -0.00032 -0.00057 1.48045 D36 0.01357 0.00000 0.00113 0.00059 0.00172 0.01529 D37 2.15319 0.00004 0.00298 0.00058 0.00356 2.15675 D38 -2.12398 0.00002 0.00206 0.00098 0.00303 -2.12095 D39 -2.12522 -0.00002 -0.00054 0.00051 -0.00002 -2.12524 D40 0.01440 0.00001 0.00131 0.00051 0.00182 0.01622 D41 2.02041 -0.00001 0.00039 0.00090 0.00129 2.02171 D42 2.15226 -0.00002 0.00025 0.00023 0.00048 2.15274 D43 -1.99131 0.00002 0.00210 0.00023 0.00232 -1.98899 D44 0.01470 0.00000 0.00117 0.00062 0.00180 0.01650 D45 -0.56044 -0.00003 0.00181 0.00063 0.00242 -0.55801 D46 0.73931 0.00000 0.00116 0.00047 0.00164 0.74095 D47 -1.47411 -0.00001 0.00014 0.00044 0.00059 -1.47352 D48 2.76371 -0.00001 0.00073 0.00023 0.00097 2.76468 D49 0.55099 0.00004 -0.00194 -0.00086 -0.00279 0.54820 D50 1.15624 0.00004 0.00602 0.00122 0.00724 1.16348 D51 -1.98112 0.00001 0.00506 0.00089 0.00594 -1.97518 D52 -0.00020 0.00000 0.00015 0.00002 0.00017 -0.00003 D53 -3.13740 -0.00003 -0.00095 -0.00031 -0.00127 -3.13867 D54 3.13722 0.00003 0.00110 0.00034 0.00145 3.13867 D55 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 D56 3.09984 0.00002 0.00423 0.00093 0.00517 3.10501 D57 -0.03864 0.00000 0.00352 0.00069 0.00422 -0.03443 D58 -1.15355 -0.00004 -0.00616 -0.00117 -0.00733 -1.16088 D59 1.98358 -0.00001 -0.00504 -0.00083 -0.00587 1.97772 D60 0.03861 0.00000 -0.00352 -0.00070 -0.00422 0.03439 D61 -3.09971 -0.00002 -0.00434 -0.00095 -0.00530 -3.10501 D62 0.06027 0.00000 -0.00551 -0.00108 -0.00658 0.05369 D63 2.08957 -0.00001 -0.00679 -0.00034 -0.00714 2.08243 D64 -1.96492 -0.00010 -0.00647 -0.00132 -0.00781 -1.97273 D65 -0.06026 0.00000 0.00550 0.00108 0.00659 -0.05367 D66 -2.08954 0.00001 0.00679 0.00035 0.00714 -2.08240 D67 1.96495 0.00009 0.00645 0.00134 0.00780 1.97275 D68 1.58138 0.00000 -0.00321 -0.00030 -0.00352 1.57786 D69 0.41757 0.00005 0.00343 0.00047 0.00390 0.42148 D70 -0.42136 -0.00005 -0.00369 -0.00061 -0.00429 -0.42565 D71 -1.58516 0.00000 0.00295 0.00017 0.00313 -1.58203 D72 -2.56159 -0.00003 -0.00346 -0.00045 -0.00391 -2.56550 D73 2.55780 0.00002 0.00318 0.00033 0.00352 2.56131 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.026255 0.001800 NO RMS Displacement 0.005725 0.001200 NO Predicted change in Energy=-1.963254D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.948853 0.730908 1.584726 2 6 0 1.626182 1.421191 0.655685 3 6 0 1.620647 -1.420851 0.650948 4 6 0 0.943846 -0.731057 1.580726 5 1 0 0.379007 1.223868 2.369151 6 1 0 0.367363 -1.224477 2.360010 7 6 0 2.421697 0.771949 -0.437268 8 1 0 2.037154 1.133235 -1.413984 9 1 0 3.468145 1.139314 -0.375018 10 6 0 2.427716 -0.771077 -0.433175 11 1 0 2.061884 -1.140001 -1.414075 12 1 0 3.475782 -1.130327 -0.351717 13 1 0 1.622779 -2.509475 0.632020 14 1 0 1.635353 2.509861 0.642466 15 6 0 -1.298664 -0.672381 -1.446916 16 1 0 -0.849013 -1.448206 -2.025996 17 6 0 -1.300193 0.673146 -1.446884 18 1 0 -0.852317 1.450022 -2.025871 19 8 0 -2.099585 -1.167478 -0.406547 20 8 0 -2.102198 1.166425 -0.406484 21 6 0 -2.596076 -0.001086 0.315248 22 1 0 -3.691261 -0.002317 0.261398 23 1 0 -2.148390 -0.000604 1.318026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341037 0.000000 3 C 2.439942 2.842051 0.000000 4 C 1.461979 2.439970 1.341031 0.000000 5 H 1.087684 2.128461 3.389459 2.182289 0.000000 6 H 2.182368 3.389529 2.128421 1.087694 2.448389 7 C 2.501882 1.499635 2.575706 2.918111 3.500400 8 H 3.215358 2.129636 3.310706 3.693129 4.131559 9 H 3.217798 2.129467 3.319683 3.700717 4.132843 10 C 2.918034 2.575677 1.499630 2.501854 4.003754 11 H 3.705664 3.321663 2.130231 3.222744 4.767887 12 H 3.687733 3.308492 2.128677 3.210055 4.747143 13 H 3.444112 3.930738 1.088791 2.126915 4.301447 14 H 2.126924 1.088789 3.930748 3.444134 2.492715 15 C 4.026340 4.166377 3.672005 3.768145 4.579597 16 H 4.584559 4.642353 3.642251 4.091099 5.288226 17 C 3.775210 3.680223 4.161373 4.021681 4.205370 18 H 4.098507 3.651649 4.639270 4.581578 4.569850 19 O 4.106339 4.659494 3.875902 3.660900 4.423398 20 O 3.669265 3.885090 4.655291 4.102173 3.723416 21 C 3.835872 4.468359 4.461970 3.829535 3.817086 22 H 4.880520 5.518789 5.511837 4.874003 4.744811 23 H 3.193612 4.087492 4.082614 3.188180 2.998655 6 7 8 9 10 6 H 0.000000 7 C 4.003844 0.000000 8 H 4.752898 1.110125 0.000000 9 H 4.762639 1.110804 1.768395 0.000000 10 C 3.500359 1.543043 2.177367 2.176112 0.000000 11 H 4.137905 2.176963 2.273371 2.872713 1.110001 12 H 4.126087 2.176480 2.884749 2.269773 1.110918 13 H 2.492637 3.542511 4.198473 4.211076 2.191938 14 H 4.301515 2.191917 2.507096 2.504556 3.542513 15 C 4.192033 4.116621 3.793286 5.210918 3.863072 16 H 4.557046 4.260362 3.920250 5.297059 3.705743 17 C 4.568825 3.857662 3.369073 4.909507 4.124402 18 H 5.279822 3.701705 2.970489 4.635542 4.269494 19 O 3.707144 4.919788 4.839507 6.026765 4.544700 20 O 4.412327 4.541166 4.260328 5.570498 4.926941 21 C 3.802593 5.132437 5.073830 6.209006 5.137267 22 H 4.729722 6.201280 6.075453 7.277736 6.206070 23 H 2.985399 4.956167 5.125256 5.975891 4.959948 11 12 13 14 15 11 H 0.000000 12 H 1.768560 0.000000 13 H 2.500955 2.510659 0.000000 14 H 4.211031 4.198398 5.019362 0.000000 15 C 3.393086 4.919808 4.028861 4.806312 0.000000 16 H 2.990445 4.648452 3.781679 5.381362 1.067438 17 C 3.819966 5.221287 4.795278 4.044297 1.345528 18 H 3.946528 5.309750 5.372905 3.798919 2.244774 19 O 4.281786 5.575761 4.090914 5.345373 1.403198 20 O 4.865637 6.032573 5.335371 4.107847 2.260392 21 C 5.097477 6.211883 4.918445 4.931218 2.288916 22 H 6.099198 7.281128 5.887463 5.901615 3.015268 23 H 5.146747 5.974582 4.581131 4.590809 2.969549 16 17 18 19 20 16 H 0.000000 17 C 2.244787 0.000000 18 H 2.898230 1.067406 0.000000 19 O 2.065274 2.260360 3.321023 0.000000 20 O 3.321082 1.403200 2.065199 2.333904 0.000000 21 C 3.260032 2.288888 3.259946 1.458753 1.458730 22 H 3.924428 3.015242 3.924346 2.082590 2.082581 23 H 3.868645 2.969530 3.868562 2.082817 2.082792 21 22 23 21 C 0.000000 22 H 1.096509 0.000000 23 H 1.098175 1.870004 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 1.215254 0.735502 1.372152 2 6 0 1.694052 1.421729 0.324189 3 6 0 1.686503 -1.420304 0.331122 4 6 0 1.208942 -0.726462 1.374618 5 1 0 0.813441 1.231876 2.252616 6 1 0 0.799191 -1.216471 2.255000 7 6 0 2.255428 0.767727 -0.903021 8 1 0 1.684030 1.126004 -1.784790 9 1 0 3.293432 1.134114 -1.051999 10 6 0 2.261501 -0.775280 -0.894525 11 1 0 1.707301 -1.147245 -1.781433 12 1 0 3.304618 -1.135437 -1.022325 13 1 0 1.684366 -2.508990 0.316161 14 1 0 1.700855 2.510334 0.305396 15 6 0 -1.592137 -0.675907 -1.145365 16 1 0 -1.267284 -1.454283 -1.799602 17 6 0 -1.593069 0.669613 -1.149987 18 1 0 -1.269293 1.443930 -1.809500 19 8 0 -2.169769 -1.166416 0.035611 20 8 0 -2.171348 1.167474 0.027594 21 6 0 -2.511906 0.003082 0.837596 22 1 0 -3.595842 0.002911 1.003173 23 1 0 -1.873287 0.006590 1.730983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7320194 0.7170962 0.6987457 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.8885133627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000589 -0.000942 0.000065 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.562840499768E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9985 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 -0.000056143 -0.000144670 0.000060366 2 6 0.000034732 0.000040101 -0.000044425 3 6 0.000032319 -0.000045754 -0.000043673 4 6 -0.000036831 0.000141500 0.000074661 5 1 -0.000005291 0.000080435 -0.000033851 6 1 -0.000025887 -0.000070634 -0.000051640 7 6 0.000019768 -0.000001007 -0.000009063 8 1 -0.000013902 -0.000011199 0.000008353 9 1 0.000014141 0.000000260 -0.000009759 10 6 0.000001311 0.000003264 0.000000002 11 1 0.000035811 -0.000000040 -0.000017841 12 1 0.000010973 0.000005719 0.000004334 13 1 -0.000009588 -0.000012845 0.000006251 14 1 -0.000002394 0.000013359 0.000011720 15 6 0.000039873 0.000070255 -0.000043689 16 1 -0.000043228 -0.000031275 0.000001398 17 6 0.000051050 -0.000071504 -0.000040522 18 1 -0.000041145 0.000039382 -0.000013608 19 8 -0.000056426 0.000036747 0.000061632 20 8 -0.000056283 -0.000037641 0.000061858 21 6 0.000310553 -0.000002791 -0.000228467 22 1 -0.000071337 -0.000000553 0.000058591 23 1 -0.000132078 -0.000001107 0.000187372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310553 RMS 0.000069635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091683 RMS 0.000025760 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -4.73D-06 DEPred=-1.96D-06 R= 2.41D+00 TightC=F SS= 1.41D+00 RLast= 7.75D-02 DXNew= 8.3306D-01 2.3258D-01 Trust test= 2.41D+00 RLast= 7.75D-02 DXMaxT set to 4.95D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00493 0.00562 0.00840 0.01038 Eigenvalues --- 0.01120 0.01341 0.01494 0.01582 0.01711 Eigenvalues --- 0.01736 0.01899 0.01998 0.02403 0.02447 Eigenvalues --- 0.03156 0.03576 0.03602 0.04882 0.05063 Eigenvalues --- 0.05527 0.05588 0.06757 0.07422 0.08035 Eigenvalues --- 0.08064 0.08172 0.08891 0.09164 0.09629 Eigenvalues --- 0.11417 0.12854 0.14607 0.16000 0.16013 Eigenvalues --- 0.17920 0.18290 0.20823 0.20872 0.22166 Eigenvalues --- 0.26936 0.28934 0.30540 0.31254 0.31731 Eigenvalues --- 0.31968 0.32404 0.32502 0.32578 0.34027 Eigenvalues --- 0.34215 0.34870 0.34951 0.34985 0.35030 Eigenvalues --- 0.35153 0.36548 0.36721 0.41278 0.43795 Eigenvalues --- 0.51649 0.52325 0.55904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.94637574D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58655 -0.66515 -0.35334 0.71048 -0.27854 Iteration 1 RMS(Cart)= 0.00118623 RMS(Int)= 0.00000487 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000473 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53419 0.00008 0.00006 0.00014 0.00020 2.53440 R2 2.76274 -0.00002 -0.00012 -0.00003 -0.00014 2.76260 R3 2.05542 0.00003 0.00002 0.00004 0.00007 2.05550 R4 2.83390 0.00003 -0.00014 0.00015 0.00001 2.83391 R5 2.05751 0.00001 0.00002 0.00003 0.00005 2.05756 R6 2.53418 0.00009 0.00006 0.00014 0.00021 2.53439 R7 2.83389 0.00003 -0.00015 0.00017 0.00002 2.83391 R8 2.05752 0.00001 0.00002 0.00002 0.00005 2.05756 R9 2.05544 0.00002 0.00003 0.00004 0.00008 2.05552 R10 5.66664 -0.00002 0.00073 -0.00055 0.00018 5.66681 R11 5.64159 -0.00003 -0.00043 -0.00156 -0.00199 5.63959 R12 2.09783 0.00001 0.00000 -0.00002 -0.00003 2.09780 R13 2.09911 0.00001 0.00024 -0.00005 0.00018 2.09930 R14 2.91593 0.00001 -0.00010 0.00010 0.00000 2.91593 R15 5.61341 0.00001 0.00370 0.00245 0.00614 5.61955 R16 2.09760 0.00002 0.00000 -0.00003 -0.00003 2.09757 R17 2.09933 0.00001 0.00024 -0.00006 0.00017 2.09950 R18 5.65112 0.00002 0.00479 0.00354 0.00833 5.65946 R19 2.01717 0.00001 0.00014 -0.00006 0.00009 2.01725 R20 2.54268 -0.00004 -0.00005 -0.00005 -0.00009 2.54259 R21 2.65166 0.00004 0.00009 0.00008 0.00017 2.65183 R22 2.01710 0.00001 0.00013 -0.00006 0.00007 2.01718 R23 2.65166 0.00004 0.00009 0.00008 0.00017 2.65183 R24 2.75664 -0.00006 -0.00023 -0.00009 -0.00032 2.75632 R25 2.75660 -0.00006 -0.00024 -0.00009 -0.00033 2.75627 R26 2.07210 0.00007 0.00045 0.00000 0.00045 2.07255 R27 2.07525 0.00005 0.00008 0.00003 0.00011 2.07536 A1 2.11130 -0.00001 -0.00005 0.00000 -0.00006 2.11124 A2 2.13052 -0.00004 -0.00054 -0.00013 -0.00067 2.12984 A3 2.04137 0.00005 0.00059 0.00013 0.00073 2.04210 A4 2.15315 0.00001 0.00007 0.00003 0.00011 2.15325 A5 2.12627 -0.00002 -0.00009 -0.00007 -0.00016 2.12611 A6 2.00377 0.00001 0.00002 0.00004 0.00006 2.00382 A7 2.15312 0.00001 0.00006 0.00003 0.00009 2.15321 A8 2.12626 -0.00002 -0.00010 -0.00006 -0.00016 2.12610 A9 2.00380 0.00001 0.00003 0.00004 0.00007 2.00387 A10 2.11127 -0.00001 -0.00006 0.00000 -0.00007 2.11120 A11 2.04147 0.00004 0.00061 0.00014 0.00076 2.04224 A12 2.13044 -0.00004 -0.00055 -0.00014 -0.00070 2.12975 A13 1.57450 -0.00002 -0.00062 0.00009 -0.00051 1.57399 A14 1.58139 -0.00001 -0.00036 0.00038 0.00004 1.58143 A15 1.89292 -0.00001 0.00050 -0.00023 0.00028 1.89319 A16 1.89201 0.00000 -0.00027 0.00021 -0.00006 1.89195 A17 2.01869 0.00000 -0.00003 -0.00003 -0.00005 2.01863 A18 1.84211 0.00000 -0.00016 0.00002 -0.00014 1.84197 A19 1.90618 0.00000 0.00016 -0.00006 0.00009 1.90627 A20 1.90381 -0.00001 -0.00021 0.00009 -0.00012 1.90369 A21 2.15662 0.00001 -0.00033 0.00018 -0.00016 2.15647 A22 2.01873 0.00000 -0.00001 -0.00003 -0.00004 2.01869 A23 1.89385 0.00000 0.00045 -0.00018 0.00027 1.89412 A24 1.89084 0.00001 -0.00028 0.00014 -0.00014 1.89069 A25 1.90576 0.00001 0.00013 -0.00008 0.00004 1.90580 A26 1.90419 0.00000 -0.00019 0.00009 -0.00010 1.90409 A27 1.84237 0.00000 -0.00010 0.00007 -0.00003 1.84234 A28 2.13636 -0.00001 -0.00096 -0.00045 -0.00141 2.13495 A29 2.38518 0.00003 0.00042 0.00003 0.00047 2.38565 A30 1.96732 -0.00001 -0.00039 0.00000 -0.00040 1.96692 A31 1.93068 -0.00002 -0.00004 -0.00003 -0.00007 1.93061 A32 1.79684 -0.00002 -0.00146 -0.00034 -0.00179 1.79505 A33 2.38522 0.00003 0.00042 0.00004 0.00047 2.38568 A34 1.93072 -0.00002 -0.00003 -0.00003 -0.00006 1.93066 A35 1.96724 -0.00001 -0.00039 -0.00001 -0.00041 1.96684 A36 1.79138 -0.00003 -0.00162 -0.00049 -0.00211 1.78927 A37 1.85356 0.00002 0.00004 0.00004 0.00008 1.85364 A38 1.85354 0.00002 0.00004 0.00004 0.00008 1.85362 A39 1.85450 -0.00001 0.00013 0.00000 0.00013 1.85463 A40 1.89098 0.00001 -0.00011 0.00004 -0.00008 1.89091 A41 1.88959 0.00004 0.00062 0.00021 0.00083 1.89042 A42 1.89100 0.00001 -0.00012 0.00005 -0.00007 1.89093 A43 1.88958 0.00005 0.00063 0.00020 0.00083 1.89041 A44 2.03982 -0.00009 -0.00105 -0.00047 -0.00152 2.03830 A45 0.84304 0.00004 0.00042 0.00026 0.00066 0.84370 A46 2.29676 -0.00007 -0.00155 -0.00050 -0.00204 2.29472 A47 2.29436 -0.00007 -0.00164 -0.00058 -0.00222 2.29214 D1 -0.00426 0.00000 -0.00096 -0.00003 -0.00099 -0.00525 D2 3.13608 0.00000 -0.00165 0.00075 -0.00090 3.13518 D3 3.14065 0.00000 -0.00063 -0.00035 -0.00098 3.13967 D4 -0.00220 0.00000 -0.00132 0.00043 -0.00089 -0.00309 D5 0.00451 0.00000 0.00019 0.00013 0.00032 0.00482 D6 -3.13424 0.00001 0.00041 -0.00011 0.00029 -3.13395 D7 -3.14023 0.00000 -0.00012 0.00043 0.00031 -3.13993 D8 0.00420 0.00001 0.00009 0.00019 0.00028 0.00448 D9 2.05049 0.00002 -0.00005 0.00069 0.00064 2.05113 D10 -1.08791 0.00002 0.00027 0.00039 0.00065 -1.08726 D11 2.14150 0.00000 0.00109 -0.00056 0.00053 2.14203 D12 -2.14974 0.00000 0.00102 -0.00055 0.00047 -2.14927 D13 -0.00604 0.00000 0.00051 -0.00028 0.00023 -0.00581 D14 -0.99892 0.00000 0.00174 -0.00129 0.00044 -0.99848 D15 0.99303 0.00000 0.00167 -0.00128 0.00039 0.99342 D16 3.13673 0.00000 0.00116 -0.00101 0.00015 3.13688 D17 0.00646 0.00000 0.00103 0.00012 0.00114 0.00760 D18 -3.13812 0.00000 0.00080 0.00036 0.00117 -3.13695 D19 -3.13652 0.00000 0.00159 -0.00066 0.00093 -3.13559 D20 0.00208 0.00000 0.00136 -0.00041 0.00095 0.00304 D21 -0.01623 0.00000 -0.00138 -0.00042 -0.00180 -0.01803 D22 -2.16398 -0.00001 -0.00189 -0.00015 -0.00204 -2.16602 D23 2.12708 0.00000 -0.00185 -0.00022 -0.00207 2.12501 D24 3.12666 0.00000 -0.00190 0.00031 -0.00160 3.12506 D25 0.97891 -0.00001 -0.00242 0.00058 -0.00184 0.97707 D26 -1.01321 0.00000 -0.00238 0.00051 -0.00187 -1.01508 D27 1.09159 -0.00003 0.00001 -0.00027 -0.00025 1.09135 D28 -2.04712 -0.00002 0.00023 -0.00051 -0.00027 -2.04740 D29 1.04754 -0.00005 -0.00047 -0.00029 -0.00076 1.04678 D30 -0.92912 -0.00001 0.00077 0.00012 0.00089 -0.92823 D31 -1.04650 0.00005 0.00051 0.00034 0.00085 -1.04565 D32 0.93507 0.00001 -0.00055 0.00011 -0.00044 0.93463 D33 -0.73360 0.00000 -0.00021 0.00035 0.00014 -0.73346 D34 -2.75812 0.00000 -0.00004 0.00020 0.00016 -2.75797 D35 1.48045 0.00000 0.00021 0.00012 0.00033 1.48078 D36 0.01529 0.00000 0.00060 0.00048 0.00107 0.01636 D37 2.15675 0.00000 0.00128 0.00015 0.00144 2.15818 D38 -2.12095 0.00000 0.00113 0.00024 0.00137 -2.11958 D39 -2.12524 0.00001 -0.00017 0.00085 0.00068 -2.12456 D40 0.01622 0.00001 0.00052 0.00052 0.00104 0.01726 D41 2.02171 0.00001 0.00036 0.00061 0.00097 2.02268 D42 2.15274 0.00001 0.00005 0.00081 0.00086 2.15360 D43 -1.98899 0.00001 0.00074 0.00048 0.00122 -1.98776 D44 0.01650 0.00000 0.00058 0.00057 0.00115 0.01766 D45 -0.55801 -0.00001 0.00020 -0.00004 0.00017 -0.55784 D46 0.74095 0.00000 0.00023 -0.00021 0.00003 0.74097 D47 -1.47352 0.00000 -0.00015 0.00001 -0.00014 -1.47366 D48 2.76468 0.00001 0.00006 -0.00009 -0.00002 2.76466 D49 0.54820 0.00002 -0.00034 -0.00022 -0.00057 0.54764 D50 1.16348 0.00001 0.00158 0.00060 0.00219 1.16566 D51 -1.97518 0.00000 0.00181 0.00027 0.00208 -1.97309 D52 -0.00003 0.00000 0.00009 -0.00001 0.00007 0.00004 D53 -3.13867 -0.00001 0.00022 -0.00033 -0.00011 -3.13878 D54 3.13867 0.00001 -0.00014 0.00031 0.00017 3.13884 D55 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 D56 3.10501 0.00000 0.00130 0.00039 0.00170 3.10671 D57 -0.03443 -0.00001 0.00147 0.00015 0.00162 -0.03281 D58 -1.16088 -0.00001 -0.00164 -0.00052 -0.00216 -1.16304 D59 1.97772 0.00000 -0.00177 -0.00020 -0.00198 1.97574 D60 0.03439 0.00000 -0.00146 -0.00015 -0.00161 0.03278 D61 -3.10501 0.00000 -0.00136 -0.00038 -0.00174 -3.10675 D62 0.05369 0.00001 -0.00228 -0.00024 -0.00252 0.05117 D63 2.08243 0.00002 -0.00241 -0.00016 -0.00257 2.07986 D64 -1.97273 -0.00006 -0.00338 -0.00058 -0.00395 -1.97668 D65 -0.05367 -0.00001 0.00228 0.00024 0.00251 -0.05116 D66 -2.08240 -0.00002 0.00240 0.00017 0.00257 -2.07984 D67 1.97275 0.00006 0.00337 0.00058 0.00395 1.97670 D68 1.57786 0.00000 -0.00028 -0.00009 -0.00037 1.57749 D69 0.42148 0.00003 0.00096 0.00015 0.00113 0.42260 D70 -0.42565 -0.00004 -0.00108 -0.00030 -0.00139 -0.42704 D71 -1.58203 -0.00001 0.00017 -0.00006 0.00011 -1.58192 D72 -2.56550 -0.00002 -0.00068 -0.00020 -0.00088 -2.56638 D73 2.56131 0.00001 0.00057 0.00004 0.00062 2.56193 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004374 0.001800 NO RMS Displacement 0.001186 0.001200 YES Predicted change in Energy=-5.952396D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.948580 0.730936 1.584849 2 6 0 1.625844 1.421183 0.655579 3 6 0 1.619704 -1.420746 0.650469 4 6 0 0.943107 -0.730951 1.580551 5 1 0 0.379384 1.224642 2.369328 6 1 0 0.366740 -1.225107 2.359512 7 6 0 2.421751 0.771974 -0.437118 8 1 0 2.037757 1.133105 -1.414091 9 1 0 3.468234 1.139462 -0.374471 10 6 0 2.428071 -0.771050 -0.432752 11 1 0 2.063949 -1.140253 -1.414166 12 1 0 3.476198 -1.130002 -0.349558 13 1 0 1.620738 -2.509386 0.630888 14 1 0 1.634619 2.509879 0.642182 15 6 0 -1.299162 -0.672416 -1.447871 16 1 0 -0.851107 -1.448608 -2.027780 17 6 0 -1.300772 0.673063 -1.447874 18 1 0 -0.854632 1.450320 -2.027759 19 8 0 -2.097641 -1.167473 -0.405486 20 8 0 -2.100401 1.166272 -0.405495 21 6 0 -2.594249 -0.001166 0.316023 22 1 0 -3.689655 -0.002471 0.261852 23 1 0 -2.148346 -0.000622 1.319659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341145 0.000000 3 C 2.439920 2.841940 0.000000 4 C 1.461904 2.439956 1.341140 0.000000 5 H 1.087721 2.128198 3.389831 2.182727 0.000000 6 H 2.182829 3.389923 2.128150 1.087735 2.449801 7 C 2.502052 1.499642 2.575684 2.918246 3.500330 8 H 3.215850 2.129835 3.310488 3.693352 4.131930 9 H 3.217838 2.129500 3.319974 3.700922 4.132394 10 C 2.918144 2.575639 1.499643 2.502022 4.003943 11 H 3.706681 3.322158 2.130433 3.223685 4.769204 12 H 3.686987 3.307969 2.128651 3.209535 4.746257 13 H 3.444056 3.930649 1.088816 2.126940 4.301871 14 H 2.126948 1.088814 3.930663 3.444083 2.492084 15 C 4.027298 4.166931 3.671894 3.768625 4.581195 16 H 4.586978 4.644502 3.643995 4.093200 5.291023 17 C 3.776286 3.680934 4.161281 4.022139 4.206922 18 H 4.101222 3.654301 4.640934 4.583635 4.572538 19 O 4.104248 4.657396 3.872705 3.658011 4.422381 20 O 3.667052 3.882751 4.652623 4.099606 3.721878 21 C 3.833736 4.466269 4.459200 3.826814 3.815908 22 H 4.878671 5.516914 5.509249 4.871564 4.743873 23 H 3.193189 4.087425 4.082006 3.187244 2.998748 6 7 8 9 10 6 H 0.000000 7 C 4.004066 0.000000 8 H 4.753266 1.110109 0.000000 9 H 4.762889 1.110900 1.768365 0.000000 10 C 3.500284 1.543043 2.177424 2.176096 0.000000 11 H 4.138643 2.176983 2.273508 2.872295 1.109986 12 H 4.125147 2.176474 2.885133 2.269615 1.111008 13 H 2.491992 3.542539 4.198045 4.211660 2.192015 14 H 4.301960 2.191981 2.507247 2.504749 3.542534 15 C 4.192476 4.117411 3.794216 5.211828 3.864254 16 H 4.558665 4.262955 3.922676 5.299834 3.708935 17 C 4.569445 3.858573 3.370246 4.910513 4.125555 18 H 5.281837 3.704723 2.973740 4.638660 4.272548 19 O 3.704282 4.918064 4.838539 6.025104 4.543122 20 O 4.410299 4.539419 4.259427 5.568785 4.925547 21 C 3.800175 5.130811 5.073002 6.207375 5.135862 22 H 4.727510 6.199807 6.074666 7.276283 6.204817 23 H 2.984344 4.956708 5.126616 5.976273 4.960654 11 12 13 14 15 11 H 0.000000 12 H 1.768598 0.000000 13 H 2.500641 2.511315 0.000000 14 H 4.211455 4.198059 5.019297 0.000000 15 C 3.395662 4.921355 4.027594 4.806495 0.000000 16 H 2.994855 4.652258 3.782034 5.383042 1.067484 17 C 3.822381 5.222718 4.794210 4.044594 1.345480 18 H 3.950402 5.313239 5.373559 3.801003 2.244968 19 O 4.282173 5.574245 4.086703 5.343247 1.403288 20 O 4.866137 6.031124 5.332113 4.105274 2.260377 21 C 5.098027 6.210281 4.914919 4.929001 2.288918 22 H 6.099799 7.279739 5.883969 5.899529 3.014372 23 H 5.149368 5.974720 4.579770 4.590470 2.971808 16 17 18 19 20 16 H 0.000000 17 C 2.244989 0.000000 18 H 2.898929 1.067444 0.000000 19 O 2.065120 2.260342 3.321096 0.000000 20 O 3.321166 1.403287 2.065034 2.333747 0.000000 21 C 3.259915 2.288886 3.259815 1.458584 1.458556 22 H 3.923147 3.014345 3.923045 2.082566 2.082557 23 H 3.871026 2.971779 3.870935 2.083324 2.083290 21 22 23 21 C 0.000000 22 H 1.096746 0.000000 23 H 1.098233 1.869383 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 1.214857 0.736265 1.371790 2 6 0 1.693553 1.421795 0.323188 3 6 0 1.685127 -1.420120 0.331569 4 6 0 1.207921 -0.725619 1.374928 5 1 0 0.813765 1.233939 2.251894 6 1 0 0.798218 -1.215810 2.255283 7 6 0 2.255265 0.767055 -0.903483 8 1 0 1.684344 1.124691 -1.785803 9 1 0 3.293403 1.133401 -1.052340 10 6 0 2.261573 -0.775945 -0.893860 11 1 0 1.708883 -1.148680 -1.781367 12 1 0 3.305065 -1.135951 -1.019802 13 1 0 1.681702 -2.508831 0.316836 14 1 0 1.700013 2.510415 0.303649 15 6 0 -1.593177 -0.676502 -1.145781 16 1 0 -1.270139 -1.455660 -1.800059 17 6 0 -1.594097 0.668967 -1.151222 18 1 0 -1.272170 1.443245 -1.811746 19 8 0 -2.168003 -1.166220 0.037000 20 8 0 -2.169566 1.167508 0.027552 21 6 0 -2.510192 0.003695 0.838045 22 1 0 -3.594401 0.003628 1.003397 23 1 0 -1.873111 0.007756 1.732599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7317135 0.7174361 0.6991314 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.9045953363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000298 -0.000037 0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.562853699353E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 0.9985 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 0.000015417 -0.000036355 -0.000005810 2 6 0.000003193 -0.000009739 0.000002440 3 6 -0.000000349 0.000007019 0.000003267 4 6 0.000038186 0.000029370 0.000006949 5 1 -0.000029677 0.000007672 -0.000036777 6 1 -0.000051370 0.000005862 -0.000056491 7 6 0.000048443 0.000008335 0.000005009 8 1 -0.000031814 -0.000010839 0.000019205 9 1 -0.000026349 -0.000007503 -0.000008567 10 6 0.000014976 -0.000005552 0.000014158 11 1 0.000028745 -0.000000856 -0.000008457 12 1 -0.000026239 0.000010121 0.000002657 13 1 0.000006691 0.000004122 0.000007689 14 1 0.000011820 -0.000003286 0.000012317 15 6 0.000016886 -0.000003069 -0.000012185 16 1 -0.000028096 0.000007459 0.000006428 17 6 0.000025267 -0.000000523 -0.000011677 18 1 -0.000023028 0.000003544 -0.000010215 19 8 -0.000017066 0.000010414 0.000023842 20 8 -0.000017076 -0.000010054 0.000024141 21 6 0.000086432 -0.000004239 -0.000088711 22 1 -0.000009493 -0.000000412 0.000028878 23 1 -0.000035501 -0.000001489 0.000081909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088711 RMS 0.000026534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030807 RMS 0.000011289 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -1.32D-06 DEPred=-5.95D-07 R= 2.22D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 8.3306D-01 4.9654D-02 Trust test= 2.22D+00 RLast= 1.66D-02 DXMaxT set to 4.95D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00041 0.00436 0.00494 0.00861 0.01038 Eigenvalues --- 0.01065 0.01330 0.01488 0.01581 0.01711 Eigenvalues --- 0.01736 0.01923 0.02004 0.02366 0.02461 Eigenvalues --- 0.03155 0.03508 0.03589 0.04867 0.05068 Eigenvalues --- 0.05434 0.05594 0.06137 0.07090 0.07434 Eigenvalues --- 0.08050 0.08164 0.08829 0.08900 0.09371 Eigenvalues --- 0.11422 0.12917 0.14607 0.15996 0.16000 Eigenvalues --- 0.17804 0.18310 0.20849 0.20873 0.22168 Eigenvalues --- 0.26942 0.28936 0.30539 0.31246 0.31850 Eigenvalues --- 0.31969 0.32496 0.32552 0.32732 0.33182 Eigenvalues --- 0.34081 0.34645 0.34951 0.34994 0.35034 Eigenvalues --- 0.35204 0.36546 0.36726 0.41282 0.43716 Eigenvalues --- 0.51508 0.52325 0.56562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-9.61057231D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.61169 -0.54269 -0.28228 0.34165 -0.12836 Iteration 1 RMS(Cart)= 0.00097770 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53440 -0.00002 0.00008 -0.00004 0.00004 2.53444 R2 2.76260 -0.00002 -0.00017 -0.00005 -0.00022 2.76237 R3 2.05550 0.00001 0.00004 0.00000 0.00003 2.05553 R4 2.83391 -0.00002 -0.00006 -0.00001 -0.00007 2.83384 R5 2.05756 0.00000 0.00002 -0.00002 0.00001 2.05757 R6 2.53439 -0.00002 0.00008 -0.00004 0.00004 2.53443 R7 2.83391 -0.00001 -0.00005 -0.00001 -0.00006 2.83385 R8 2.05756 0.00000 0.00002 -0.00002 0.00000 2.05757 R9 2.05552 0.00000 0.00005 -0.00001 0.00004 2.05556 R10 5.66681 -0.00002 -0.00231 -0.00122 -0.00352 5.66329 R11 5.63959 -0.00003 -0.00340 -0.00248 -0.00589 5.63371 R12 2.09780 0.00000 0.00001 0.00000 0.00001 2.09781 R13 2.09930 -0.00003 0.00006 -0.00010 -0.00004 2.09926 R14 2.91593 -0.00001 0.00004 -0.00010 -0.00006 2.91587 R15 5.61955 0.00001 0.00060 0.00159 0.00219 5.62174 R16 2.09757 0.00001 0.00001 -0.00002 -0.00001 2.09756 R17 2.09950 -0.00003 0.00005 -0.00009 -0.00004 2.09946 R18 5.65946 0.00002 0.00173 0.00293 0.00466 5.66411 R19 2.01725 -0.00001 0.00005 -0.00004 0.00000 2.01726 R20 2.54259 0.00000 -0.00007 0.00004 -0.00003 2.54255 R21 2.65183 0.00001 0.00013 -0.00001 0.00013 2.65196 R22 2.01718 0.00000 0.00004 -0.00004 -0.00001 2.01717 R23 2.65183 0.00002 0.00013 0.00000 0.00012 2.65195 R24 2.75632 -0.00002 -0.00024 0.00000 -0.00025 2.75608 R25 2.75627 -0.00002 -0.00025 0.00000 -0.00025 2.75602 R26 2.07255 0.00001 0.00029 -0.00004 0.00025 2.07280 R27 2.07536 0.00000 0.00012 -0.00005 0.00008 2.07544 A1 2.11124 0.00000 -0.00003 0.00000 -0.00003 2.11121 A2 2.12984 -0.00001 -0.00049 0.00001 -0.00047 2.12937 A3 2.04210 0.00001 0.00052 -0.00001 0.00051 2.04260 A4 2.15325 0.00000 0.00007 0.00000 0.00007 2.15333 A5 2.12611 0.00000 -0.00012 0.00000 -0.00012 2.12599 A6 2.00382 0.00000 0.00005 -0.00001 0.00004 2.00386 A7 2.15321 0.00000 0.00006 0.00000 0.00007 2.15328 A8 2.12610 0.00000 -0.00012 0.00001 -0.00011 2.12599 A9 2.00387 0.00000 0.00005 -0.00001 0.00004 2.00391 A10 2.11120 0.00001 -0.00004 0.00000 -0.00004 2.11116 A11 2.04224 0.00000 0.00054 -0.00001 0.00053 2.04277 A12 2.12975 -0.00001 -0.00051 0.00001 -0.00049 2.12925 A13 1.57399 0.00002 -0.00019 0.00038 0.00018 1.57417 A14 1.58143 0.00003 0.00009 0.00071 0.00080 1.58223 A15 1.89319 -0.00001 -0.00003 -0.00002 -0.00005 1.89314 A16 1.89195 0.00000 0.00002 0.00007 0.00009 1.89204 A17 2.01863 0.00000 -0.00005 0.00000 -0.00005 2.01858 A18 1.84197 0.00001 -0.00001 0.00003 0.00002 1.84199 A19 1.90627 0.00000 0.00008 -0.00007 0.00001 1.90628 A20 1.90369 0.00000 0.00000 -0.00001 -0.00001 1.90368 A21 2.15647 0.00001 0.00002 0.00022 0.00024 2.15671 A22 2.01869 -0.00001 -0.00004 0.00000 -0.00004 2.01864 A23 1.89412 0.00000 -0.00006 0.00001 -0.00004 1.89408 A24 1.89069 0.00001 -0.00002 0.00002 0.00000 1.89069 A25 1.90580 0.00000 0.00005 -0.00009 -0.00004 1.90576 A26 1.90409 0.00000 0.00000 0.00001 0.00002 1.90411 A27 1.84234 0.00000 0.00008 0.00005 0.00013 1.84247 A28 2.13495 -0.00001 -0.00060 -0.00055 -0.00115 2.13380 A29 2.38565 0.00000 0.00023 0.00000 0.00024 2.38588 A30 1.96692 0.00000 -0.00017 -0.00002 -0.00019 1.96673 A31 1.93061 0.00000 -0.00006 0.00001 -0.00004 1.93057 A32 1.79505 0.00001 -0.00057 -0.00025 -0.00082 1.79422 A33 2.38568 0.00001 0.00023 0.00001 0.00024 2.38592 A34 1.93066 -0.00001 -0.00005 0.00001 -0.00004 1.93062 A35 1.96684 0.00000 -0.00018 -0.00002 -0.00020 1.96664 A36 1.78927 -0.00001 -0.00073 -0.00044 -0.00117 1.78810 A37 1.85364 0.00000 0.00003 -0.00003 0.00001 1.85364 A38 1.85362 0.00001 0.00004 -0.00003 0.00001 1.85363 A39 1.85463 0.00000 0.00008 0.00006 0.00015 1.85478 A40 1.89091 0.00001 0.00003 0.00004 0.00007 1.89098 A41 1.89042 0.00000 0.00050 -0.00001 0.00049 1.89092 A42 1.89093 0.00001 0.00003 0.00005 0.00008 1.89101 A43 1.89041 0.00001 0.00049 -0.00002 0.00048 1.89089 A44 2.03830 -0.00003 -0.00104 -0.00011 -0.00115 2.03715 A45 0.84370 0.00001 0.00079 0.00028 0.00108 0.84477 A46 2.29472 -0.00003 -0.00112 -0.00034 -0.00146 2.29326 A47 2.29214 -0.00003 -0.00122 -0.00044 -0.00166 2.29048 D1 -0.00525 0.00001 -0.00015 0.00051 0.00036 -0.00489 D2 3.13518 0.00000 -0.00010 0.00016 0.00006 3.13524 D3 3.13967 0.00001 -0.00028 0.00034 0.00006 3.13973 D4 -0.00309 0.00001 -0.00023 -0.00001 -0.00023 -0.00332 D5 0.00482 0.00000 0.00017 0.00018 0.00035 0.00518 D6 -3.13395 0.00001 0.00003 0.00001 0.00004 -3.13391 D7 -3.13993 0.00000 0.00029 0.00034 0.00063 -3.13930 D8 0.00448 0.00001 0.00015 0.00017 0.00032 0.00480 D9 2.05113 0.00001 0.00079 0.00075 0.00154 2.05268 D10 -1.08726 0.00002 0.00067 0.00059 0.00126 -1.08600 D11 2.14203 -0.00001 -0.00019 -0.00100 -0.00118 2.14084 D12 -2.14927 -0.00001 -0.00021 -0.00094 -0.00114 -2.15041 D13 -0.00581 -0.00001 -0.00023 -0.00089 -0.00112 -0.00693 D14 -0.99848 -0.00001 -0.00023 -0.00067 -0.00091 -0.99938 D15 0.99342 -0.00001 -0.00026 -0.00061 -0.00087 0.99255 D16 3.13688 0.00000 -0.00028 -0.00056 -0.00084 3.13603 D17 0.00760 -0.00001 0.00023 -0.00043 -0.00019 0.00741 D18 -3.13695 -0.00002 0.00038 -0.00024 0.00014 -3.13681 D19 -3.13559 0.00000 0.00012 -0.00021 -0.00009 -3.13568 D20 0.00304 -0.00001 0.00027 -0.00003 0.00024 0.00328 D21 -0.01803 0.00000 -0.00060 0.00000 -0.00060 -0.01863 D22 -2.16602 0.00001 -0.00058 0.00010 -0.00048 -2.16650 D23 2.12501 0.00000 -0.00064 0.00003 -0.00061 2.12440 D24 3.12506 0.00000 -0.00049 -0.00020 -0.00070 3.12437 D25 0.97707 0.00000 -0.00048 -0.00010 -0.00058 0.97649 D26 -1.01508 0.00000 -0.00053 -0.00017 -0.00071 -1.01579 D27 1.09135 -0.00002 -0.00047 -0.00036 -0.00084 1.09051 D28 -2.04740 -0.00001 -0.00061 -0.00053 -0.00115 -2.04855 D29 1.04678 -0.00003 -0.00065 -0.00029 -0.00094 1.04583 D30 -0.92823 0.00000 0.00000 -0.00001 -0.00001 -0.92824 D31 -1.04565 0.00002 0.00070 0.00033 0.00102 -1.04463 D32 0.93463 0.00000 0.00024 0.00025 0.00049 0.93513 D33 -0.73346 0.00000 0.00019 0.00025 0.00044 -0.73302 D34 -2.75797 0.00000 0.00019 0.00017 0.00036 -2.75761 D35 1.48078 0.00000 0.00016 0.00019 0.00035 1.48113 D36 0.01636 0.00000 0.00057 0.00061 0.00118 0.01754 D37 2.15818 0.00000 0.00050 0.00056 0.00106 2.15924 D38 -2.11958 0.00000 0.00062 0.00058 0.00120 -2.11838 D39 -2.12456 0.00002 0.00058 0.00070 0.00128 -2.12329 D40 0.01726 0.00001 0.00051 0.00065 0.00116 0.01842 D41 2.02268 0.00001 0.00063 0.00066 0.00130 2.02398 D42 2.15360 0.00001 0.00055 0.00070 0.00126 2.15486 D43 -1.98776 0.00000 0.00049 0.00065 0.00114 -1.98662 D44 0.01766 0.00000 0.00061 0.00067 0.00128 0.01893 D45 -0.55784 0.00000 -0.00008 -0.00012 -0.00019 -0.55803 D46 0.74097 0.00000 -0.00007 -0.00009 -0.00017 0.74080 D47 -1.47366 0.00000 -0.00001 -0.00004 -0.00006 -1.47372 D48 2.76466 0.00000 -0.00008 -0.00004 -0.00013 2.76453 D49 0.54764 0.00000 -0.00017 -0.00019 -0.00037 0.54726 D50 1.16566 0.00000 0.00065 0.00050 0.00115 1.16681 D51 -1.97309 0.00000 0.00081 0.00021 0.00102 -1.97207 D52 0.00004 0.00000 0.00003 -0.00002 0.00000 0.00004 D53 -3.13878 0.00000 0.00015 -0.00027 -0.00013 -3.13891 D54 3.13884 0.00001 -0.00013 0.00025 0.00013 3.13896 D55 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 D56 3.10671 0.00000 0.00040 0.00048 0.00087 3.10758 D57 -0.03281 0.00000 0.00051 0.00027 0.00078 -0.03203 D58 -1.16304 0.00000 -0.00061 -0.00039 -0.00100 -1.16404 D59 1.97574 0.00000 -0.00074 -0.00013 -0.00087 1.97487 D60 0.03278 0.00000 -0.00050 -0.00027 -0.00077 0.03201 D61 -3.10675 -0.00001 -0.00041 -0.00046 -0.00087 -3.10762 D62 0.05117 0.00000 -0.00078 -0.00042 -0.00120 0.04997 D63 2.07986 0.00001 -0.00069 -0.00031 -0.00101 2.07885 D64 -1.97668 -0.00002 -0.00164 -0.00043 -0.00207 -1.97875 D65 -0.05116 0.00000 0.00078 0.00042 0.00120 -0.04996 D66 -2.07984 -0.00001 0.00069 0.00032 0.00101 -2.07882 D67 1.97670 0.00001 0.00164 0.00044 0.00208 1.97878 D68 1.57749 -0.00001 0.00014 -0.00008 0.00007 1.57755 D69 0.42260 0.00002 0.00033 -0.00003 0.00029 0.42290 D70 -0.42704 -0.00002 -0.00047 -0.00014 -0.00061 -0.42764 D71 -1.58192 0.00001 -0.00028 -0.00009 -0.00038 -1.58230 D72 -2.56638 -0.00001 -0.00017 -0.00011 -0.00027 -2.56664 D73 2.56193 0.00001 0.00002 -0.00006 -0.00004 2.56189 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003925 0.001800 NO RMS Displacement 0.000978 0.001200 YES Predicted change in Energy=-3.809432D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.947617 0.730948 1.584080 2 6 0 1.625808 1.421140 0.655413 3 6 0 1.619026 -1.420616 0.649918 4 6 0 0.941645 -0.730818 1.579462 5 1 0 0.378384 1.225177 2.368229 6 1 0 0.364662 -1.225466 2.357681 7 6 0 2.421909 0.771971 -0.437112 8 1 0 2.037787 1.132831 -1.414139 9 1 0 3.468297 1.139687 -0.374569 10 6 0 2.428574 -0.771019 -0.432436 11 1 0 2.065621 -1.140454 -1.414191 12 1 0 3.476651 -1.129726 -0.347865 13 1 0 1.619725 -2.509255 0.630212 14 1 0 1.634957 2.509841 0.642365 15 6 0 -1.299074 -0.672443 -1.447918 16 1 0 -0.851869 -1.448787 -2.028282 17 6 0 -1.300793 0.673018 -1.447951 18 1 0 -0.855636 1.450470 -2.028323 19 8 0 -2.096253 -1.167506 -0.404451 20 8 0 -2.099204 1.166158 -0.404517 21 6 0 -2.592849 -0.001261 0.316905 22 1 0 -3.688401 -0.002661 0.262962 23 1 0 -2.147873 -0.000646 1.320997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341168 0.000000 3 C 2.439811 2.841770 0.000000 4 C 1.461785 2.439850 1.341163 0.000000 5 H 1.087739 2.127959 3.389986 2.182964 0.000000 6 H 2.183083 3.390093 2.127902 1.087755 2.450704 7 C 2.502087 1.499603 2.575596 2.918240 3.500190 8 H 3.215478 2.129763 3.309952 3.692744 4.131398 9 H 3.218261 2.129518 3.320320 3.701486 4.132531 10 C 2.918129 2.575541 1.499611 2.502060 4.003973 11 H 3.706981 3.322418 2.130371 3.223830 4.769662 12 H 3.686534 3.307432 2.128605 3.209357 4.745734 13 H 3.443909 3.930480 1.088817 2.126900 4.302047 14 H 2.126905 1.088818 3.930497 3.443937 2.491574 15 C 4.026182 4.166776 3.670965 3.766864 4.580153 16 H 4.586781 4.645168 3.644019 4.092432 5.290834 17 C 3.775171 3.680872 4.160493 4.020512 4.205680 18 H 4.101083 3.655251 4.641127 4.583050 4.572005 19 O 4.101649 4.655979 3.870278 3.654509 4.420013 20 O 3.664292 3.881260 4.650641 4.096517 3.718876 21 C 3.831026 4.464849 4.457057 3.823474 3.813175 22 H 4.876084 5.515618 5.507187 4.868338 4.741147 23 H 3.191629 4.087193 4.081199 3.185134 2.996883 6 7 8 9 10 6 H 0.000000 7 C 4.004109 0.000000 8 H 4.752635 1.110113 0.000000 9 H 4.763579 1.110880 1.768364 0.000000 10 C 3.500143 1.543011 2.177407 2.176045 0.000000 11 H 4.138538 2.176923 2.273456 2.871821 1.109982 12 H 4.124756 2.176441 2.885556 2.269585 1.110985 13 H 2.491473 3.542474 4.197492 4.212076 2.192013 14 H 4.302148 2.191976 2.507517 2.504519 3.542467 15 C 4.190040 4.117497 3.794048 5.211883 3.864749 16 H 4.557027 4.263944 3.923269 5.300831 3.710445 17 C 4.567364 3.858770 3.370266 4.910617 4.126099 18 H 5.280794 3.706024 2.974897 4.639815 4.274097 19 O 3.699842 4.916953 4.837490 6.023973 4.542251 20 O 4.406839 4.538382 4.258537 5.567645 4.924856 21 C 3.796093 5.129740 5.072028 6.206238 5.135049 22 H 4.723391 6.198875 6.073816 7.275283 6.204139 23 H 2.981230 4.956893 5.126937 5.976343 4.961035 11 12 13 14 15 11 H 0.000000 12 H 1.768664 0.000000 13 H 2.500404 2.511556 0.000000 14 H 4.211835 4.197481 5.019134 0.000000 15 C 3.397256 4.922071 4.026399 4.806741 0.000000 16 H 2.997320 4.654212 3.781661 5.383996 1.067486 17 C 3.823947 5.223414 4.793229 4.044994 1.345462 18 H 3.952694 5.315079 5.373513 3.802354 2.245054 19 O 4.282698 5.573320 4.084031 5.342344 1.403355 20 O 4.866792 6.030294 5.330079 4.104315 2.260386 21 C 5.098607 6.209202 4.912634 4.928073 2.288872 22 H 6.100507 7.278829 5.881673 5.898708 3.014067 23 H 5.151111 5.974545 4.578765 4.590522 2.972988 16 17 18 19 20 16 H 0.000000 17 C 2.245078 0.000000 18 H 2.899260 1.067440 0.000000 19 O 2.065052 2.260349 3.321128 0.000000 20 O 3.321204 1.403353 2.064955 2.333665 0.000000 21 C 3.259792 2.288837 3.259682 1.458454 1.458424 22 H 3.922626 3.014040 3.922517 2.082604 2.082598 23 H 3.872262 2.972951 3.872151 2.083602 2.083553 21 22 23 21 C 0.000000 22 H 1.096880 0.000000 23 H 1.098273 1.868868 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 1.213191 0.736991 1.371152 2 6 0 1.693305 1.421830 0.322715 3 6 0 1.683975 -1.419908 0.332486 4 6 0 1.205602 -0.724770 1.374916 5 1 0 0.811745 1.235723 2.250518 6 1 0 0.794827 -1.214919 2.254818 7 6 0 2.255597 0.766382 -0.903264 8 1 0 1.684851 1.123278 -1.786002 9 1 0 3.293695 1.132798 -1.052079 10 6 0 2.262196 -0.776578 -0.892512 11 1 0 1.710846 -1.150023 -1.780550 12 1 0 3.305928 -1.136475 -1.016548 13 1 0 1.680127 -2.508626 0.318325 14 1 0 1.700283 2.510443 0.302819 15 6 0 -1.592946 -0.677075 -1.146020 16 1 0 -1.270671 -1.456786 -1.800020 17 6 0 -1.593884 0.668372 -1.152246 18 1 0 -1.272748 1.442442 -1.813394 19 8 0 -2.166700 -1.166073 0.037658 20 8 0 -2.168299 1.167567 0.026843 21 6 0 -2.509089 0.004265 0.837763 22 1 0 -3.593450 0.004274 1.003014 23 1 0 -1.873117 0.008874 1.733153 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7319659 0.7178593 0.6995114 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.9359438071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000287 0.000134 0.000031 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.562860431600E-01 A.U. after 9 cycles NFock= 8 Conv=0.80D-08 -V/T= 0.9985 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 0.000035059 0.000055800 0.000001444 2 6 -0.000018327 0.000003813 0.000005575 3 6 -0.000020136 -0.000003164 0.000006502 4 6 0.000060815 -0.000065495 0.000013925 5 1 -0.000046055 -0.000037321 -0.000026843 6 1 -0.000069599 0.000052994 -0.000047641 7 6 0.000054476 0.000015858 -0.000004861 8 1 -0.000032130 -0.000008404 0.000015906 9 1 -0.000019360 -0.000002009 -0.000009760 10 6 0.000007013 -0.000011262 0.000007480 11 1 0.000038602 -0.000005003 -0.000015455 12 1 -0.000016531 0.000002338 -0.000000657 13 1 0.000013317 0.000002258 0.000005127 14 1 0.000018838 -0.000002175 0.000009487 15 6 -0.000005957 -0.000029684 0.000011548 16 1 -0.000015191 0.000019402 0.000005443 17 6 0.000002119 0.000025096 0.000012113 18 1 -0.000009031 -0.000006828 -0.000013234 19 8 0.000014555 -0.000004634 -0.000013805 20 8 0.000014244 0.000005478 -0.000013838 21 6 -0.000063797 -0.000004489 0.000037400 22 1 0.000026833 -0.000000191 -0.000008448 23 1 0.000030243 -0.000002378 0.000022592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069599 RMS 0.000026057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045620 RMS 0.000011425 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -6.73D-07 DEPred=-3.81D-07 R= 1.77D+00 Trust test= 1.77D+00 RLast= 1.18D-02 DXMaxT set to 4.95D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00041 0.00229 0.00495 0.00833 0.00875 Eigenvalues --- 0.01038 0.01322 0.01489 0.01580 0.01711 Eigenvalues --- 0.01743 0.01942 0.01996 0.02348 0.02454 Eigenvalues --- 0.03155 0.03293 0.03587 0.04892 0.05070 Eigenvalues --- 0.05402 0.05597 0.06014 0.07325 0.07497 Eigenvalues --- 0.08058 0.08153 0.08895 0.09202 0.10713 Eigenvalues --- 0.11445 0.13905 0.14615 0.16000 0.16052 Eigenvalues --- 0.17813 0.18367 0.20871 0.20936 0.22167 Eigenvalues --- 0.26989 0.28934 0.30535 0.31415 0.31871 Eigenvalues --- 0.31968 0.32494 0.32503 0.32670 0.34063 Eigenvalues --- 0.34416 0.34687 0.34951 0.35007 0.35051 Eigenvalues --- 0.35842 0.36557 0.36735 0.41283 0.43734 Eigenvalues --- 0.51687 0.52322 0.56923 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.80206442D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.30379 -1.30376 -0.19460 0.30674 -0.11216 Iteration 1 RMS(Cart)= 0.00169191 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53444 -0.00002 0.00008 -0.00001 0.00007 2.53451 R2 2.76237 0.00003 -0.00023 0.00010 -0.00014 2.76223 R3 2.05553 0.00000 0.00005 -0.00001 0.00003 2.05556 R4 2.83384 0.00000 0.00000 -0.00002 -0.00002 2.83382 R5 2.05757 0.00000 0.00001 0.00000 0.00001 2.05758 R6 2.53443 -0.00001 0.00008 -0.00001 0.00007 2.53450 R7 2.83385 0.00000 0.00002 -0.00002 0.00000 2.83385 R8 2.05757 0.00000 0.00001 0.00000 0.00000 2.05757 R9 2.05556 -0.00001 0.00005 -0.00001 0.00004 2.05560 R10 5.66329 -0.00002 -0.00389 -0.00143 -0.00531 5.65797 R11 5.63371 -0.00003 -0.00669 -0.00336 -0.01005 5.62366 R12 2.09781 0.00000 0.00002 0.00003 0.00005 2.09786 R13 2.09926 -0.00002 -0.00011 0.00001 -0.00010 2.09916 R14 2.91587 0.00002 -0.00008 0.00016 0.00008 2.91595 R15 5.62174 0.00001 0.00299 0.00261 0.00559 5.62733 R16 2.09756 0.00001 0.00000 0.00002 0.00001 2.09757 R17 2.09946 -0.00002 -0.00012 0.00002 -0.00009 2.09936 R18 5.66411 0.00002 0.00595 0.00467 0.01062 5.67473 R19 2.01726 -0.00001 -0.00003 0.00002 -0.00001 2.01725 R20 2.54255 0.00001 -0.00002 -0.00002 -0.00004 2.54252 R21 2.65196 0.00000 0.00013 -0.00001 0.00012 2.65208 R22 2.01717 0.00000 -0.00004 0.00002 -0.00002 2.01715 R23 2.65195 0.00000 0.00013 -0.00001 0.00012 2.65208 R24 2.75608 0.00001 -0.00026 0.00003 -0.00023 2.75585 R25 2.75602 0.00002 -0.00026 0.00003 -0.00023 2.75579 R26 2.07280 -0.00003 0.00021 -0.00001 0.00020 2.07300 R27 2.07544 -0.00001 0.00006 0.00002 0.00008 2.07552 A1 2.11121 0.00000 -0.00003 0.00002 -0.00001 2.11120 A2 2.12937 0.00001 -0.00046 0.00004 -0.00041 2.12896 A3 2.04260 -0.00001 0.00049 -0.00007 0.00042 2.04302 A4 2.15333 -0.00001 0.00008 -0.00003 0.00005 2.15337 A5 2.12599 0.00001 -0.00013 0.00005 -0.00008 2.12591 A6 2.00386 0.00000 0.00005 -0.00001 0.00003 2.00390 A7 2.15328 -0.00001 0.00008 -0.00003 0.00004 2.15333 A8 2.12599 0.00001 -0.00012 0.00005 -0.00007 2.12592 A9 2.00391 0.00000 0.00004 -0.00001 0.00003 2.00394 A10 2.11116 0.00001 -0.00004 0.00002 -0.00002 2.11114 A11 2.04277 -0.00002 0.00051 -0.00006 0.00045 2.04321 A12 2.12925 0.00002 -0.00048 0.00004 -0.00043 2.12883 A13 1.57417 0.00004 0.00043 0.00056 0.00099 1.57516 A14 1.58223 0.00005 0.00117 0.00107 0.00223 1.58446 A15 1.89314 -0.00002 -0.00016 -0.00016 -0.00032 1.89281 A16 1.89204 0.00000 0.00021 0.00006 0.00027 1.89231 A17 2.01858 0.00001 -0.00005 0.00000 -0.00005 2.01854 A18 1.84199 0.00001 0.00006 0.00002 0.00008 1.84207 A19 1.90628 0.00000 -0.00005 -0.00002 -0.00007 1.90621 A20 1.90368 0.00000 0.00001 0.00010 0.00010 1.90378 A21 2.15671 0.00001 0.00044 0.00034 0.00077 2.15748 A22 2.01864 0.00000 -0.00005 0.00001 -0.00005 2.01860 A23 1.89408 0.00000 -0.00014 -0.00010 -0.00024 1.89384 A24 1.89069 0.00000 0.00009 0.00000 0.00009 1.89078 A25 1.90576 0.00000 -0.00011 -0.00005 -0.00015 1.90561 A26 1.90411 0.00000 0.00004 0.00012 0.00016 1.90426 A27 1.84247 0.00000 0.00019 0.00003 0.00022 1.84268 A28 2.13380 -0.00002 -0.00123 -0.00085 -0.00208 2.13172 A29 2.38588 -0.00001 0.00019 0.00000 0.00019 2.38607 A30 1.96673 0.00001 -0.00015 0.00001 -0.00014 1.96659 A31 1.93057 0.00001 -0.00004 -0.00001 -0.00005 1.93052 A32 1.79422 0.00003 -0.00072 -0.00017 -0.00090 1.79333 A33 2.38592 -0.00001 0.00020 0.00001 0.00020 2.38613 A34 1.93062 0.00000 -0.00004 -0.00001 -0.00005 1.93057 A35 1.96664 0.00001 -0.00016 0.00000 -0.00015 1.96649 A36 1.78810 0.00001 -0.00114 -0.00047 -0.00161 1.78649 A37 1.85364 0.00000 -0.00001 0.00006 0.00005 1.85369 A38 1.85363 0.00000 -0.00002 0.00006 0.00004 1.85368 A39 1.85478 -0.00001 0.00017 -0.00008 0.00010 1.85487 A40 1.89098 0.00000 0.00013 -0.00005 0.00008 1.89105 A41 1.89092 -0.00001 0.00045 0.00006 0.00051 1.89143 A42 1.89101 0.00000 0.00014 -0.00005 0.00009 1.89109 A43 1.89089 -0.00001 0.00043 0.00006 0.00049 1.89138 A44 2.03715 0.00002 -0.00121 0.00004 -0.00117 2.03598 A45 0.84477 0.00000 0.00114 0.00035 0.00150 0.84628 A46 2.29326 -0.00001 -0.00141 -0.00030 -0.00171 2.29155 A47 2.29048 -0.00001 -0.00165 -0.00046 -0.00211 2.28837 D1 -0.00489 0.00000 0.00078 0.00023 0.00101 -0.00388 D2 3.13524 0.00000 0.00045 0.00018 0.00063 3.13587 D3 3.13973 0.00002 0.00031 0.00037 0.00068 3.14041 D4 -0.00332 0.00001 -0.00002 0.00032 0.00030 -0.00302 D5 0.00518 0.00000 0.00041 0.00028 0.00070 0.00587 D6 -3.13391 0.00002 -0.00005 0.00040 0.00035 -3.13356 D7 -3.13930 -0.00001 0.00086 0.00015 0.00101 -3.13829 D8 0.00480 0.00001 0.00039 0.00027 0.00066 0.00546 D9 2.05268 0.00000 0.00196 0.00069 0.00266 2.05533 D10 -1.08600 0.00001 0.00151 0.00082 0.00234 -1.08366 D11 2.14084 -0.00002 -0.00189 -0.00099 -0.00289 2.13796 D12 -2.15041 -0.00001 -0.00180 -0.00102 -0.00282 -2.15323 D13 -0.00693 -0.00001 -0.00166 -0.00084 -0.00250 -0.00943 D14 -0.99938 -0.00001 -0.00159 -0.00095 -0.00253 -1.00191 D15 0.99255 -0.00001 -0.00149 -0.00097 -0.00247 0.99008 D16 3.13603 0.00000 -0.00135 -0.00079 -0.00215 3.13388 D17 0.00741 -0.00001 -0.00058 -0.00011 -0.00068 0.00673 D18 -3.13681 -0.00002 -0.00009 -0.00023 -0.00031 -3.13713 D19 -3.13568 0.00000 -0.00047 -0.00021 -0.00068 -3.13636 D20 0.00328 -0.00002 0.00002 -0.00033 -0.00031 0.00297 D21 -0.01863 0.00000 -0.00037 -0.00052 -0.00089 -0.01953 D22 -2.16650 0.00001 -0.00009 -0.00038 -0.00047 -2.16698 D23 2.12440 0.00001 -0.00029 -0.00036 -0.00065 2.12375 D24 3.12437 0.00000 -0.00047 -0.00043 -0.00090 3.12347 D25 0.97649 0.00000 -0.00019 -0.00029 -0.00048 0.97601 D26 -1.01579 0.00000 -0.00039 -0.00027 -0.00065 -1.01644 D27 1.09051 -0.00002 -0.00102 -0.00049 -0.00151 1.08900 D28 -2.04855 0.00000 -0.00149 -0.00037 -0.00187 -2.05041 D29 1.04583 0.00000 -0.00109 -0.00037 -0.00145 1.04438 D30 -0.92824 0.00001 -0.00018 -0.00008 -0.00026 -0.92850 D31 -1.04463 0.00000 0.00119 0.00043 0.00161 -1.04302 D32 0.93513 -0.00001 0.00076 0.00045 0.00121 0.93634 D33 -0.73302 0.00000 0.00061 0.00028 0.00088 -0.73213 D34 -2.75761 0.00000 0.00041 0.00027 0.00068 -2.75693 D35 1.48113 0.00000 0.00039 0.00016 0.00055 1.48169 D36 0.01754 0.00000 0.00140 0.00094 0.00233 0.01987 D37 2.15924 0.00000 0.00110 0.00077 0.00187 2.16111 D38 -2.11838 0.00000 0.00128 0.00084 0.00213 -2.11626 D39 -2.12329 0.00002 0.00169 0.00116 0.00285 -2.12043 D40 0.01842 0.00001 0.00139 0.00099 0.00239 0.02080 D41 2.02398 0.00001 0.00158 0.00107 0.00265 2.02662 D42 2.15486 0.00001 0.00164 0.00110 0.00274 2.15760 D43 -1.98662 0.00000 0.00134 0.00093 0.00227 -1.98435 D44 0.01893 0.00000 0.00153 0.00101 0.00254 0.02147 D45 -0.55803 0.00001 -0.00029 -0.00010 -0.00039 -0.55841 D46 0.74080 0.00000 -0.00025 -0.00003 -0.00029 0.74052 D47 -1.47372 0.00000 -0.00003 0.00006 0.00004 -1.47368 D48 2.76453 0.00000 -0.00012 -0.00007 -0.00019 2.76434 D49 0.54726 0.00000 -0.00041 -0.00037 -0.00078 0.54649 D50 1.16681 -0.00001 0.00115 0.00058 0.00173 1.16854 D51 -1.97207 -0.00001 0.00091 0.00050 0.00141 -1.97067 D52 0.00004 0.00000 -0.00002 -0.00002 -0.00004 0.00000 D53 -3.13891 0.00000 -0.00024 -0.00008 -0.00032 -3.13923 D54 3.13896 0.00001 0.00022 0.00006 0.00028 3.13924 D55 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D56 3.10758 0.00000 0.00083 0.00033 0.00116 3.10874 D57 -0.03203 0.00000 0.00065 0.00027 0.00092 -0.03111 D58 -1.16404 0.00001 -0.00094 -0.00043 -0.00137 -1.16541 D59 1.97487 0.00001 -0.00072 -0.00037 -0.00109 1.97378 D60 0.03201 0.00000 -0.00065 -0.00027 -0.00092 0.03109 D61 -3.10762 -0.00001 -0.00081 -0.00032 -0.00112 -3.10875 D62 0.04997 0.00000 -0.00101 -0.00042 -0.00143 0.04854 D63 2.07885 0.00000 -0.00069 -0.00054 -0.00124 2.07762 D64 -1.97875 0.00001 -0.00181 -0.00049 -0.00230 -1.98105 D65 -0.04996 0.00000 0.00100 0.00042 0.00143 -0.04853 D66 -2.07882 0.00000 0.00070 0.00055 0.00124 -2.07758 D67 1.97878 -0.00001 0.00182 0.00049 0.00231 1.98109 D68 1.57755 -0.00002 0.00010 -0.00010 0.00000 1.57755 D69 0.42290 0.00000 0.00018 -0.00017 0.00001 0.42291 D70 -0.42764 0.00000 -0.00056 -0.00008 -0.00064 -0.42828 D71 -1.58230 0.00001 -0.00048 -0.00015 -0.00063 -1.58293 D72 -2.56664 -0.00001 -0.00023 -0.00009 -0.00032 -2.56696 D73 2.56189 0.00001 -0.00015 -0.00016 -0.00031 2.56158 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.007365 0.001800 NO RMS Displacement 0.001692 0.001200 NO Predicted change in Energy=-4.532793D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.946434 0.731054 1.582619 2 6 0 1.626604 1.421194 0.655305 3 6 0 1.618555 -1.420496 0.649055 4 6 0 0.939481 -0.730630 1.577366 5 1 0 0.376637 1.225742 2.366093 6 1 0 0.360765 -1.225658 2.354083 7 6 0 2.423007 0.772011 -0.436977 8 1 0 2.038202 1.132243 -1.413995 9 1 0 3.469169 1.140304 -0.375014 10 6 0 2.430355 -0.771018 -0.431683 11 1 0 2.069379 -1.140844 -1.414026 12 1 0 3.478308 -1.129369 -0.344749 13 1 0 1.619029 -2.509136 0.629311 14 1 0 1.636933 2.509900 0.643146 15 6 0 -1.299834 -0.672492 -1.447856 16 1 0 -0.853737 -1.448923 -2.028946 17 6 0 -1.301788 0.672948 -1.447952 18 1 0 -0.857993 1.450588 -2.029095 19 8 0 -2.095244 -1.167595 -0.402971 20 8 0 -2.098601 1.165961 -0.403151 21 6 0 -2.591828 -0.001452 0.318317 22 1 0 -3.687507 -0.003054 0.264797 23 1 0 -2.147614 -0.000695 1.322794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341207 0.000000 3 C 2.439766 2.841708 0.000000 4 C 1.461710 2.439812 1.341201 0.000000 5 H 1.087758 2.127773 3.390157 2.183180 0.000000 6 H 2.183320 3.390283 2.127703 1.087775 2.451482 7 C 2.502142 1.499592 2.575596 2.918280 3.500101 8 H 3.214438 2.129532 3.308891 3.691304 4.130207 9 H 3.219318 2.129672 3.321323 3.702905 4.133367 10 C 2.918159 2.575529 1.499611 2.502122 4.004043 11 H 3.707410 3.322983 2.130199 3.223875 4.770263 12 H 3.685962 3.306704 2.128634 3.209231 4.745059 13 H 3.443837 3.930423 1.088819 2.126894 4.302240 14 H 2.126897 1.088822 3.930443 3.443870 2.491175 15 C 4.024852 4.167834 3.670632 3.764290 4.578215 16 H 4.586537 4.647027 3.644821 4.091096 5.289993 17 C 3.773889 3.682260 4.160331 4.018193 4.203526 18 H 4.100995 3.657880 4.642079 4.582051 4.570836 19 O 4.098687 4.655526 3.868206 3.649963 4.416556 20 O 3.661238 3.881059 4.649102 4.092609 3.714713 21 C 3.828096 4.464600 4.455379 3.819300 3.809354 22 H 4.873292 5.515501 5.505552 4.864281 4.737368 23 H 3.189999 4.088034 4.080905 3.182415 2.994071 6 7 8 9 10 6 H 0.000000 7 C 4.004190 0.000000 8 H 4.750990 1.110138 0.000000 9 H 4.765283 1.110826 1.768393 0.000000 10 C 3.500056 1.543055 2.177413 2.176119 0.000000 11 H 4.138260 2.176853 2.273302 2.870991 1.109988 12 H 4.124565 2.176559 2.886535 2.269893 1.110936 13 H 2.491060 3.542496 4.196481 4.213087 2.192034 14 H 4.302360 2.191994 2.508143 2.503903 3.542484 15 C 4.185489 4.119224 3.794825 5.213502 3.867379 16 H 4.553658 4.266610 3.924779 5.303498 3.714305 17 C 4.563361 3.860826 3.371592 4.912397 4.128769 18 H 5.278249 3.709483 2.977857 4.642907 4.277907 19 O 3.692790 4.917094 4.837023 6.024107 4.543032 20 O 4.401211 4.538863 4.258648 5.567900 4.925864 21 C 3.789568 5.130037 5.071819 6.206448 5.135859 22 H 4.716820 6.199322 6.073795 7.275619 6.205086 23 H 2.975913 4.958270 5.127828 5.977681 4.962800 11 12 13 14 15 11 H 0.000000 12 H 1.768775 0.000000 13 H 2.500053 2.511866 0.000000 14 H 4.212706 4.196531 5.019087 0.000000 15 C 3.401778 4.925060 4.025872 4.808794 0.000000 16 H 3.002939 4.658889 3.782189 5.386630 1.067480 17 C 3.828285 5.226349 4.792897 4.047612 1.345442 18 H 3.957694 5.319465 5.374214 3.806267 2.245113 19 O 4.285677 5.573987 4.081809 5.342983 1.403420 20 O 4.869833 6.031075 5.328517 4.105499 2.260386 21 C 5.101576 6.209541 4.910857 4.928978 2.288866 22 H 6.103668 7.279357 5.879851 5.899809 3.013687 23 H 5.154915 5.975416 4.578296 4.592146 2.974313 16 17 18 19 20 16 H 0.000000 17 C 2.245137 0.000000 18 H 2.899514 1.067429 0.000000 19 O 2.065014 2.260344 3.321137 0.000000 20 O 3.321222 1.403418 2.064900 2.333558 0.000000 21 C 3.259720 2.288827 3.259593 1.458335 1.458301 22 H 3.921996 3.013660 3.921883 2.082636 2.082636 23 H 3.873712 2.974265 3.873564 2.083905 2.083836 21 22 23 21 C 0.000000 22 H 1.096987 0.000000 23 H 1.098317 1.868324 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 1.210875 0.738475 1.369798 2 6 0 1.693941 1.422033 0.321833 3 6 0 1.682845 -1.419626 0.334278 4 6 0 1.202006 -0.723200 1.374760 5 1 0 0.808257 1.238695 2.247805 6 1 0 0.788620 -1.212700 2.253825 7 6 0 2.257259 0.765133 -0.902884 8 1 0 1.686444 1.120491 -1.786229 9 1 0 3.295161 1.131824 -1.051985 10 6 0 2.264444 -0.777851 -0.889937 11 1 0 1.715422 -1.152613 -1.778869 12 1 0 3.308554 -1.137652 -1.010580 13 1 0 1.678637 -2.508360 0.321336 14 1 0 1.702406 2.510630 0.301364 15 6 0 -1.593153 -0.678183 -1.146141 16 1 0 -1.271800 -1.458753 -1.799560 17 6 0 -1.594155 0.667236 -1.153884 18 1 0 -1.273994 1.440713 -1.816179 19 8 0 -2.165696 -1.165821 0.038760 20 8 0 -2.167407 1.167698 0.025312 21 6 0 -2.508436 0.005349 0.837278 22 1 0 -3.592941 0.005484 1.002291 23 1 0 -1.873694 0.011021 1.733588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7325383 0.7180459 0.6996046 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.9517021791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000555 0.000246 0.000059 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.562869483932E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 0.9985 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 0.000060363 0.000129416 -0.000013266 2 6 -0.000032781 -0.000011518 0.000026008 3 6 -0.000032151 0.000015452 0.000024044 4 6 0.000088656 -0.000141322 -0.000000130 5 1 -0.000051072 -0.000076389 -0.000015685 6 1 -0.000077063 0.000094756 -0.000038225 7 6 0.000032256 -0.000008672 -0.000007703 8 1 -0.000021629 -0.000008897 0.000009754 9 1 -0.000010194 -0.000004063 -0.000006825 10 6 -0.000031176 0.000015311 0.000011155 11 1 0.000063026 -0.000007526 -0.000027310 12 1 -0.000004803 0.000002310 0.000000566 13 1 0.000010434 0.000004404 -0.000001870 14 1 0.000016705 -0.000005309 0.000002251 15 6 -0.000038222 -0.000050963 0.000034539 16 1 0.000002378 0.000024913 0.000009592 17 6 -0.000028598 0.000046040 0.000036808 18 1 0.000008985 -0.000010726 -0.000012631 19 8 0.000042318 -0.000027545 -0.000046112 20 8 0.000041617 0.000027992 -0.000046595 21 6 -0.000186522 -0.000004079 0.000150000 22 1 0.000050087 0.000000107 -0.000046831 23 1 0.000097386 -0.000003693 -0.000041534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186522 RMS 0.000050930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063327 RMS 0.000019381 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -9.05D-07 DEPred=-4.53D-07 R= 2.00D+00 Trust test= 2.00D+00 RLast= 2.14D-02 DXMaxT set to 4.95D-01 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00041 0.00102 0.00495 0.00678 0.00883 Eigenvalues --- 0.01040 0.01321 0.01500 0.01580 0.01710 Eigenvalues --- 0.01742 0.01929 0.01985 0.02359 0.02467 Eigenvalues --- 0.03155 0.03234 0.03588 0.04885 0.05073 Eigenvalues --- 0.05393 0.05587 0.06154 0.07329 0.07516 Eigenvalues --- 0.08065 0.08140 0.08896 0.09108 0.11326 Eigenvalues --- 0.11610 0.14598 0.15278 0.16000 0.16306 Eigenvalues --- 0.17951 0.18698 0.20871 0.21014 0.22166 Eigenvalues --- 0.27099 0.28930 0.30535 0.31391 0.31891 Eigenvalues --- 0.31969 0.32375 0.32501 0.32726 0.34026 Eigenvalues --- 0.34619 0.34917 0.34952 0.35023 0.35149 Eigenvalues --- 0.36416 0.36711 0.37865 0.41285 0.44076 Eigenvalues --- 0.51949 0.52320 0.58068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.54183695D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.17268 -2.65304 -0.03646 0.62085 -0.10403 Iteration 1 RMS(Cart)= 0.00407027 RMS(Int)= 0.00000744 Iteration 2 RMS(Cart)= 0.00000944 RMS(Int)= 0.00000376 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53451 -0.00004 0.00002 0.00001 0.00003 2.53454 R2 2.76223 0.00005 -0.00013 0.00000 -0.00014 2.76210 R3 2.05556 -0.00001 0.00002 -0.00002 0.00000 2.05556 R4 2.83382 0.00000 -0.00005 0.00007 0.00002 2.83384 R5 2.05758 -0.00001 -0.00001 0.00001 -0.00001 2.05757 R6 2.53450 -0.00004 0.00001 0.00001 0.00003 2.53453 R7 2.83385 0.00000 -0.00002 0.00007 0.00005 2.83390 R8 2.05757 0.00000 -0.00002 0.00001 -0.00001 2.05756 R9 2.05560 -0.00002 0.00002 -0.00001 0.00001 2.05561 R10 5.65797 -0.00002 -0.00714 -0.00120 -0.00834 5.64964 R11 5.62366 -0.00003 -0.01555 -0.00442 -0.01997 5.60369 R12 2.09786 0.00000 0.00009 0.00002 0.00011 2.09797 R13 2.09916 -0.00001 -0.00026 0.00000 -0.00026 2.09890 R14 2.91595 -0.00001 0.00020 -0.00027 -0.00007 2.91589 R15 5.62733 0.00001 0.01213 0.00482 0.01695 5.64429 R16 2.09757 0.00001 0.00002 0.00000 0.00002 2.09759 R17 2.09936 -0.00001 -0.00022 0.00002 -0.00021 2.09916 R18 5.67473 0.00002 0.02109 0.00831 0.02939 5.70413 R19 2.01725 0.00000 -0.00005 0.00006 0.00001 2.01725 R20 2.54252 0.00002 -0.00003 0.00003 0.00000 2.54251 R21 2.65208 -0.00003 0.00012 -0.00002 0.00009 2.65217 R22 2.01715 0.00001 -0.00006 0.00005 -0.00002 2.01713 R23 2.65208 -0.00003 0.00012 -0.00003 0.00009 2.65217 R24 2.75585 0.00004 -0.00022 0.00003 -0.00020 2.75566 R25 2.75579 0.00005 -0.00022 0.00002 -0.00020 2.75559 R26 2.07300 -0.00005 0.00013 0.00003 0.00016 2.07317 R27 2.07552 -0.00003 0.00006 0.00000 0.00005 2.07557 A1 2.11120 0.00000 0.00003 -0.00003 0.00000 2.11120 A2 2.12896 0.00003 -0.00034 0.00011 -0.00022 2.12874 A3 2.04302 -0.00003 0.00032 -0.00008 0.00022 2.04324 A4 2.15337 -0.00001 0.00001 0.00000 0.00001 2.15338 A5 2.12591 0.00001 -0.00003 0.00000 -0.00003 2.12588 A6 2.00390 0.00000 0.00002 0.00000 0.00003 2.00392 A7 2.15333 -0.00001 0.00001 0.00000 0.00001 2.15333 A8 2.12592 0.00001 -0.00002 -0.00001 -0.00003 2.12590 A9 2.00394 0.00000 0.00001 0.00001 0.00002 2.00395 A10 2.11114 0.00001 0.00002 -0.00003 -0.00001 2.11113 A11 2.04321 -0.00005 0.00035 -0.00007 0.00028 2.04349 A12 2.12883 0.00004 -0.00037 0.00010 -0.00026 2.12856 A13 1.57516 0.00005 0.00222 0.00072 0.00294 1.57810 A14 1.58446 0.00006 0.00445 0.00157 0.00602 1.59048 A15 1.89281 -0.00001 -0.00071 -0.00007 -0.00077 1.89204 A16 1.89231 0.00000 0.00051 0.00021 0.00072 1.89303 A17 2.01854 0.00001 -0.00006 0.00001 -0.00005 2.01848 A18 1.84207 0.00001 0.00018 0.00008 0.00026 1.84233 A19 1.90621 -0.00001 -0.00017 -0.00011 -0.00027 1.90594 A20 1.90378 -0.00001 0.00026 -0.00012 0.00015 1.90393 A21 2.15748 0.00000 0.00163 0.00042 0.00205 2.15953 A22 2.01860 0.00000 -0.00006 0.00002 -0.00005 2.01855 A23 1.89384 0.00000 -0.00051 0.00002 -0.00049 1.89335 A24 1.89078 0.00000 0.00018 0.00010 0.00028 1.89106 A25 1.90561 0.00000 -0.00030 -0.00015 -0.00044 1.90516 A26 1.90426 0.00000 0.00036 -0.00008 0.00028 1.90455 A27 1.84268 -0.00001 0.00038 0.00011 0.00048 1.84316 A28 2.13172 -0.00004 -0.00349 -0.00158 -0.00506 2.12666 A29 2.38607 -0.00003 0.00013 0.00000 0.00014 2.38621 A30 1.96659 0.00001 -0.00007 -0.00002 -0.00009 1.96650 A31 1.93052 0.00002 -0.00006 0.00002 -0.00004 1.93047 A32 1.79333 0.00004 -0.00115 -0.00010 -0.00126 1.79207 A33 2.38613 -0.00002 0.00016 0.00001 0.00016 2.38628 A34 1.93057 0.00001 -0.00005 0.00002 -0.00003 1.93054 A35 1.96649 0.00002 -0.00010 -0.00003 -0.00013 1.96636 A36 1.78649 0.00002 -0.00243 -0.00059 -0.00302 1.78346 A37 1.85369 -0.00001 0.00008 -0.00003 0.00005 1.85374 A38 1.85368 -0.00001 0.00008 -0.00003 0.00004 1.85372 A39 1.85487 0.00000 0.00008 0.00004 0.00012 1.85499 A40 1.89105 0.00000 0.00014 -0.00009 0.00005 1.89110 A41 1.89143 -0.00003 0.00052 0.00003 0.00055 1.89198 A42 1.89109 -0.00001 0.00016 -0.00009 0.00007 1.89116 A43 1.89138 -0.00002 0.00048 0.00003 0.00051 1.89189 A44 2.03598 0.00006 -0.00127 0.00008 -0.00120 2.03479 A45 0.84628 -0.00002 0.00202 0.00039 0.00241 0.84868 A46 2.29155 0.00002 -0.00213 -0.00020 -0.00232 2.28923 A47 2.28837 0.00002 -0.00283 -0.00046 -0.00329 2.28508 D1 -0.00388 0.00000 0.00216 0.00028 0.00243 -0.00145 D2 3.13587 0.00000 0.00146 -0.00001 0.00145 3.13732 D3 3.14041 0.00002 0.00162 0.00053 0.00215 -3.14063 D4 -0.00302 0.00001 0.00092 0.00024 0.00117 -0.00186 D5 0.00587 0.00000 0.00123 0.00047 0.00170 0.00758 D6 -3.13356 0.00002 0.00067 0.00068 0.00135 -3.13221 D7 -3.13829 -0.00001 0.00174 0.00023 0.00197 -3.13632 D8 0.00546 0.00001 0.00118 0.00044 0.00162 0.00708 D9 2.05533 -0.00001 0.00445 0.00091 0.00537 2.06070 D10 -1.08366 0.00001 0.00394 0.00116 0.00510 -1.07857 D11 2.13796 -0.00001 -0.00560 -0.00150 -0.00710 2.13086 D12 -2.15323 -0.00001 -0.00548 -0.00133 -0.00682 -2.16005 D13 -0.00943 -0.00001 -0.00478 -0.00131 -0.00609 -0.01553 D14 -1.00191 -0.00001 -0.00495 -0.00123 -0.00618 -1.00809 D15 0.99008 0.00000 -0.00483 -0.00106 -0.00590 0.98418 D16 3.13388 0.00000 -0.00413 -0.00104 -0.00518 3.12871 D17 0.00673 0.00000 -0.00158 -0.00006 -0.00164 0.00509 D18 -3.13713 -0.00002 -0.00099 -0.00028 -0.00127 -3.13840 D19 -3.13636 0.00000 -0.00158 -0.00002 -0.00161 -3.13796 D20 0.00297 -0.00002 -0.00098 -0.00025 -0.00123 0.00174 D21 -0.01953 0.00000 -0.00123 -0.00099 -0.00222 -0.02174 D22 -2.16698 0.00000 -0.00039 -0.00082 -0.00121 -2.16819 D23 2.12375 0.00000 -0.00065 -0.00100 -0.00166 2.12209 D24 3.12347 0.00000 -0.00123 -0.00103 -0.00225 3.12122 D25 0.97601 0.00000 -0.00039 -0.00085 -0.00124 0.97477 D26 -1.01644 0.00000 -0.00066 -0.00104 -0.00169 -1.01814 D27 1.08900 -0.00001 -0.00247 -0.00059 -0.00307 1.08593 D28 -2.05041 0.00001 -0.00304 -0.00037 -0.00342 -2.05384 D29 1.04438 0.00002 -0.00227 -0.00052 -0.00280 1.04157 D30 -0.92850 0.00001 -0.00057 -0.00020 -0.00077 -0.92927 D31 -1.04302 -0.00002 0.00253 0.00062 0.00315 -1.03987 D32 0.93634 -0.00001 0.00225 0.00082 0.00307 0.93941 D33 -0.73213 0.00000 0.00147 0.00058 0.00205 -0.73008 D34 -2.75693 0.00000 0.00113 0.00032 0.00145 -2.75548 D35 1.48169 0.00001 0.00081 0.00047 0.00127 1.48296 D36 0.01987 0.00000 0.00413 0.00158 0.00571 0.02558 D37 2.16111 0.00001 0.00317 0.00150 0.00467 2.16578 D38 -2.11626 0.00000 0.00365 0.00150 0.00516 -2.11110 D39 -2.12043 0.00001 0.00523 0.00175 0.00699 -2.11345 D40 0.02080 0.00002 0.00428 0.00167 0.00595 0.02675 D41 2.02662 0.00001 0.00476 0.00167 0.00643 2.03305 D42 2.15760 0.00001 0.00496 0.00178 0.00674 2.16434 D43 -1.98435 0.00001 0.00401 0.00170 0.00570 -1.97865 D44 0.02147 0.00000 0.00449 0.00170 0.00619 0.02766 D45 -0.55841 0.00002 -0.00059 -0.00043 -0.00102 -0.55943 D46 0.74052 0.00000 -0.00039 -0.00016 -0.00055 0.73996 D47 -1.47368 0.00000 0.00024 -0.00009 0.00014 -1.47353 D48 2.76434 0.00000 -0.00023 0.00001 -0.00022 2.76412 D49 0.54649 -0.00001 -0.00151 -0.00034 -0.00185 0.54464 D50 1.16854 -0.00002 0.00283 0.00060 0.00343 1.17198 D51 -1.97067 -0.00002 0.00211 0.00068 0.00280 -1.96787 D52 0.00000 0.00000 -0.00011 -0.00001 -0.00012 -0.00012 D53 -3.13923 0.00000 -0.00071 0.00008 -0.00063 -3.13986 D54 3.13924 0.00000 0.00060 -0.00010 0.00051 3.13975 D55 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D56 3.10874 0.00000 0.00175 0.00025 0.00200 3.11074 D57 -0.03111 0.00000 0.00122 0.00031 0.00154 -0.02957 D58 -1.16541 0.00002 -0.00214 -0.00038 -0.00252 -1.16793 D59 1.97378 0.00002 -0.00153 -0.00048 -0.00200 1.97178 D60 0.03109 -0.00001 -0.00123 -0.00031 -0.00154 0.02955 D61 -3.10875 -0.00001 -0.00167 -0.00024 -0.00191 -3.11066 D62 0.04854 -0.00001 -0.00191 -0.00049 -0.00239 0.04615 D63 2.07762 -0.00002 -0.00162 -0.00061 -0.00223 2.07539 D64 -1.98105 0.00004 -0.00276 -0.00056 -0.00332 -1.98437 D65 -0.04853 0.00001 0.00191 0.00049 0.00239 -0.04614 D66 -2.07758 0.00002 0.00163 0.00061 0.00224 -2.07534 D67 1.98109 -0.00004 0.00279 0.00055 0.00335 1.98444 D68 1.57755 -0.00002 -0.00021 -0.00007 -0.00028 1.57727 D69 0.42291 -0.00001 -0.00030 -0.00025 -0.00055 0.42235 D70 -0.42828 0.00001 -0.00083 -0.00015 -0.00097 -0.42925 D71 -1.58293 0.00002 -0.00092 -0.00033 -0.00125 -1.58417 D72 -2.56696 0.00000 -0.00051 -0.00011 -0.00062 -2.56758 D73 2.56158 0.00000 -0.00060 -0.00029 -0.00090 2.56068 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.019039 0.001800 NO RMS Displacement 0.004068 0.001200 NO Predicted change in Energy=-4.805882D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.945164 0.731375 1.579594 2 6 0 1.629859 1.421367 0.655484 3 6 0 1.618714 -1.420239 0.647367 4 6 0 0.935815 -0.730217 1.572772 5 1 0 0.373610 1.226397 2.361573 6 1 0 0.352481 -1.225365 2.345961 7 6 0 2.426720 0.772032 -0.436389 8 1 0 2.039991 1.130619 -1.413317 9 1 0 3.472381 1.141615 -0.376134 10 6 0 2.435730 -0.770947 -0.429579 11 1 0 2.079454 -1.141646 -1.413318 12 1 0 3.483430 -1.128328 -0.337173 13 1 0 1.618668 -2.508870 0.627386 14 1 0 1.643092 2.510058 0.645341 15 6 0 -1.303446 -0.672628 -1.447817 16 1 0 -0.859258 -1.449041 -2.030398 17 6 0 -1.305990 0.672810 -1.448075 18 1 0 -0.864729 1.450680 -2.030822 19 8 0 -2.095409 -1.167907 -0.400335 20 8 0 -2.099784 1.165582 -0.400800 21 6 0 -2.591943 -0.001922 0.321032 22 1 0 -3.687753 -0.004019 0.268417 23 1 0 -2.148086 -0.000822 1.325698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341221 0.000000 3 C 2.439704 2.841639 0.000000 4 C 1.461638 2.439760 1.341214 0.000000 5 H 1.087756 2.127655 3.390202 2.183260 0.000000 6 H 2.183443 3.390368 2.127567 1.087782 2.451903 7 C 2.502168 1.499603 2.575549 2.918267 3.500043 8 H 3.211784 2.129010 3.306172 3.687634 4.127445 9 H 3.221800 2.130113 3.323662 3.706233 4.135772 10 C 2.918138 2.575467 1.499636 2.502162 4.004030 11 H 3.708415 3.324321 2.129864 3.223960 4.771513 12 H 3.684465 3.304850 2.128779 3.208852 4.743305 13 H 3.443761 3.930353 1.088814 2.126887 4.302301 14 H 2.126887 1.088819 3.930374 3.443800 2.490949 15 C 4.024014 4.172886 3.672566 3.760528 4.574961 16 H 4.587177 4.652839 3.648506 4.089233 5.288416 17 C 3.773314 3.688429 4.162406 4.014934 4.200111 18 H 4.102220 3.666070 4.645682 4.580847 4.569127 19 O 4.095421 4.657973 3.867306 3.643218 4.410995 20 O 3.658170 3.884766 4.648909 4.087041 3.708380 21 C 3.825288 4.467799 4.455082 3.813443 3.803562 22 H 4.870720 5.518926 5.505259 4.858609 4.731796 23 H 3.188851 4.092026 4.082115 3.178602 2.989658 6 7 8 9 10 6 H 0.000000 7 C 4.004189 0.000000 8 H 4.746632 1.110195 0.000000 9 H 4.769294 1.110688 1.768505 0.000000 10 C 3.500006 1.543020 2.177224 2.176096 0.000000 11 H 4.137828 2.176499 2.272607 2.868671 1.109997 12 H 4.124495 2.176660 2.888675 2.270304 1.110826 13 H 2.490805 3.542440 4.193788 4.215370 2.192063 14 H 4.302461 2.192019 2.509672 2.502468 3.542418 15 C 4.176166 4.126036 3.798876 5.220010 3.876586 16 H 4.546521 4.274539 3.929513 5.311420 3.725504 17 C 4.555030 3.868653 3.377334 4.919518 4.137902 18 H 5.272480 3.719734 2.986829 4.652315 4.288664 19 O 3.679349 4.920804 4.838479 6.027832 4.548588 20 O 4.390322 4.543720 4.261942 5.572271 4.931720 21 C 3.777140 5.134168 5.073995 6.210455 5.141237 22 H 4.704399 6.203692 6.076403 7.279797 6.210670 23 H 2.965346 4.962973 5.130531 5.982562 4.968446 11 12 13 14 15 11 H 0.000000 12 H 1.769015 0.000000 13 H 2.499220 2.512690 0.000000 14 H 4.214668 4.194047 5.019020 0.000000 15 C 3.415433 4.935117 4.027034 4.815900 0.000000 16 H 3.018494 4.672131 3.785125 5.394052 1.067483 17 C 3.841183 5.236100 4.794189 4.056471 1.345440 18 H 3.971106 5.331624 5.376929 3.817499 2.245174 19 O 4.296080 5.579337 4.080289 5.347640 1.403469 20 O 4.880013 6.036419 5.327818 4.112317 2.260402 21 C 5.111643 6.213871 4.909978 4.934648 2.288864 22 H 6.114172 7.284001 5.878881 5.905977 3.012875 23 H 5.164860 5.979163 4.578906 4.597873 2.976092 16 17 18 19 20 16 H 0.000000 17 C 2.245199 0.000000 18 H 2.899726 1.067421 0.000000 19 O 2.064996 2.260349 3.321153 0.000000 20 O 3.321257 1.403467 2.064852 2.333492 0.000000 21 C 3.259689 2.288817 3.259531 1.458231 1.458193 22 H 3.920845 3.012846 3.920728 2.082648 2.082657 23 H 3.875796 2.976024 3.875575 2.084238 2.084136 21 22 23 21 C 0.000000 22 H 1.097074 0.000000 23 H 1.098345 1.867733 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 1.207602 0.742156 1.366399 2 6 0 1.697294 1.422574 0.319448 3 6 0 1.681892 -1.418960 0.338399 4 6 0 1.195612 -0.719412 1.374266 5 1 0 0.801997 1.245217 2.241401 6 1 0 0.775724 -1.206524 2.251582 7 6 0 2.262507 0.762017 -0.902439 8 1 0 1.691066 1.113503 -1.786999 9 1 0 3.299887 1.129256 -1.052793 10 6 0 2.271122 -0.780871 -0.884123 11 1 0 1.727455 -1.158782 -1.775023 12 1 0 3.316106 -1.140305 -0.997038 13 1 0 1.676805 -2.507716 0.328287 14 1 0 1.709368 2.511104 0.297427 15 6 0 -1.595330 -0.680912 -1.145799 16 1 0 -1.275548 -1.463348 -1.797761 17 6 0 -1.596513 0.664479 -1.157250 18 1 0 -1.278062 1.436273 -1.822314 19 8 0 -2.165654 -1.165307 0.041558 20 8 0 -2.167674 1.168100 0.021673 21 6 0 -2.508988 0.007983 0.836511 22 1 0 -3.593653 0.008414 1.001048 23 1 0 -1.875707 0.016246 1.733868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7339920 0.7174218 0.6987913 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.9169762262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001355 0.000468 0.000142 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.562887783306E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9985 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 0.000061797 0.000185761 -0.000022541 2 6 -0.000031661 -0.000011894 0.000029077 3 6 -0.000030045 0.000021184 0.000025446 4 6 0.000096616 -0.000203663 -0.000007948 5 1 -0.000036870 -0.000092491 0.000010175 6 1 -0.000067435 0.000116263 -0.000018798 7 6 -0.000024534 0.000001243 -0.000003816 8 1 0.000003063 0.000008922 -0.000006387 9 1 0.000012634 0.000009997 0.000001002 10 6 -0.000109908 0.000007438 0.000025925 11 1 0.000114250 -0.000030959 -0.000054620 12 1 0.000020388 -0.000012797 0.000009685 13 1 -0.000001424 0.000004218 -0.000013830 14 1 0.000007530 -0.000005929 -0.000009172 15 6 -0.000074860 -0.000048312 0.000044278 16 1 0.000028451 0.000030754 0.000025033 17 6 -0.000059952 0.000043824 0.000051359 18 1 0.000034579 -0.000013889 -0.000004339 19 8 0.000059551 -0.000042449 -0.000074402 20 8 0.000058941 0.000040751 -0.000075852 21 6 -0.000290409 -0.000002807 0.000259950 22 1 0.000058242 0.000000542 -0.000081808 23 1 0.000171057 -0.000005708 -0.000108414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290409 RMS 0.000076202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106491 RMS 0.000027767 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -1.83D-06 DEPred=-4.81D-07 R= 3.81D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-02 DXNew= 8.3306D-01 1.5143D-01 Trust test= 3.81D+00 RLast= 5.05D-02 DXMaxT set to 4.95D-01 ITU= 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00065 0.00496 0.00601 0.00897 Eigenvalues --- 0.01042 0.01323 0.01536 0.01581 0.01710 Eigenvalues --- 0.01741 0.01928 0.01982 0.02365 0.02474 Eigenvalues --- 0.03154 0.03287 0.03600 0.04882 0.05078 Eigenvalues --- 0.05386 0.05589 0.06292 0.07292 0.07492 Eigenvalues --- 0.08072 0.08125 0.08894 0.09000 0.11337 Eigenvalues --- 0.11630 0.14607 0.15461 0.16000 0.16372 Eigenvalues --- 0.17995 0.18944 0.20872 0.20963 0.22167 Eigenvalues --- 0.27155 0.28922 0.30543 0.31434 0.31958 Eigenvalues --- 0.31972 0.32377 0.32504 0.32727 0.33984 Eigenvalues --- 0.34611 0.34924 0.34952 0.35032 0.35155 Eigenvalues --- 0.36345 0.36720 0.38897 0.41288 0.44471 Eigenvalues --- 0.51821 0.52305 0.58154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.69478075D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.45183 -0.98377 -1.56382 1.17643 -0.08067 Iteration 1 RMS(Cart)= 0.00789474 RMS(Int)= 0.00002595 Iteration 2 RMS(Cart)= 0.00003139 RMS(Int)= 0.00001411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53454 -0.00005 0.00004 -0.00007 -0.00003 2.53451 R2 2.76210 0.00008 -0.00003 0.00002 -0.00002 2.76208 R3 2.05556 -0.00001 -0.00002 -0.00004 -0.00007 2.05549 R4 2.83384 -0.00001 0.00010 -0.00009 0.00001 2.83385 R5 2.05757 -0.00001 -0.00001 -0.00002 -0.00002 2.05755 R6 2.53453 -0.00004 0.00004 -0.00008 -0.00003 2.53450 R7 2.83390 -0.00001 0.00014 -0.00011 0.00005 2.83395 R8 2.05756 0.00000 -0.00001 -0.00002 -0.00003 2.05753 R9 2.05561 -0.00003 0.00000 -0.00005 -0.00002 2.05559 R10 5.64964 -0.00002 -0.01072 0.00028 -0.01043 5.63921 R11 5.60369 -0.00003 -0.02740 -0.00555 -0.03295 5.57074 R12 2.09797 0.00000 0.00017 0.00003 0.00020 2.09817 R13 2.09890 0.00002 -0.00037 -0.00002 -0.00039 2.09851 R14 2.91589 0.00003 0.00001 0.00009 0.00010 2.91599 R15 5.64429 0.00001 0.02533 0.01059 0.03592 5.68021 R16 2.09759 0.00001 0.00004 -0.00001 0.00003 2.09762 R17 2.09916 0.00002 -0.00028 0.00002 -0.00027 2.09889 R18 5.70413 0.00003 0.04321 0.01697 0.06017 5.76430 R19 2.01725 0.00000 0.00001 0.00007 0.00005 2.01730 R20 2.54251 0.00002 0.00001 -0.00001 0.00000 2.54251 R21 2.65217 -0.00004 0.00007 0.00000 0.00005 2.65222 R22 2.01713 0.00002 -0.00002 0.00005 0.00002 2.01716 R23 2.65217 -0.00004 0.00007 -0.00001 0.00006 2.65222 R24 2.75566 0.00007 -0.00015 0.00003 -0.00013 2.75552 R25 2.75559 0.00007 -0.00016 0.00001 -0.00015 2.75544 R26 2.07317 -0.00005 0.00009 0.00006 0.00015 2.07332 R27 2.07557 -0.00005 0.00004 -0.00005 -0.00001 2.07556 A1 2.11120 0.00000 0.00002 0.00002 0.00005 2.11125 A2 2.12874 0.00005 -0.00005 0.00006 0.00004 2.12878 A3 2.04324 -0.00005 0.00002 -0.00008 -0.00009 2.04315 A4 2.15338 -0.00002 -0.00004 -0.00004 -0.00011 2.15327 A5 2.12588 0.00002 0.00003 0.00003 0.00007 2.12595 A6 2.00392 0.00000 0.00001 0.00001 0.00004 2.00396 A7 2.15333 -0.00001 -0.00003 -0.00004 -0.00009 2.15325 A8 2.12590 0.00002 0.00003 0.00002 0.00006 2.12596 A9 2.00395 0.00000 0.00000 0.00002 0.00003 2.00398 A10 2.11113 0.00001 0.00001 0.00002 0.00002 2.11115 A11 2.04349 -0.00006 0.00010 -0.00005 0.00002 2.04351 A12 2.12856 0.00005 -0.00010 0.00003 -0.00004 2.12852 A13 1.57810 0.00005 0.00449 0.00099 0.00547 1.58357 A14 1.59048 0.00006 0.00891 0.00253 0.01146 1.60193 A15 1.89204 -0.00001 -0.00119 -0.00020 -0.00139 1.89064 A16 1.89303 -0.00001 0.00107 0.00005 0.00112 1.89415 A17 2.01848 0.00002 -0.00005 -0.00002 -0.00009 2.01840 A18 1.84233 0.00001 0.00039 0.00005 0.00043 1.84276 A19 1.90594 -0.00001 -0.00043 0.00011 -0.00031 1.90563 A20 1.90393 0.00000 0.00026 0.00002 0.00029 1.90422 A21 2.15953 -0.00002 0.00306 0.00062 0.00368 2.16320 A22 2.01855 0.00000 -0.00005 -0.00001 -0.00008 2.01847 A23 1.89335 0.00002 -0.00076 -0.00005 -0.00080 1.89255 A24 1.89106 -0.00001 0.00043 -0.00016 0.00028 1.89133 A25 1.90516 0.00000 -0.00067 0.00003 -0.00063 1.90453 A26 1.90455 0.00000 0.00046 0.00010 0.00056 1.90511 A27 1.84316 -0.00002 0.00065 0.00011 0.00074 1.84391 A28 2.12666 -0.00007 -0.00717 -0.00302 -0.01016 2.11650 A29 2.38621 -0.00004 0.00007 0.00002 0.00009 2.38630 A30 1.96650 0.00001 -0.00002 -0.00002 -0.00005 1.96645 A31 1.93047 0.00003 -0.00005 0.00000 -0.00004 1.93043 A32 1.79207 0.00007 -0.00149 -0.00016 -0.00169 1.79038 A33 2.38628 -0.00003 0.00010 0.00002 0.00011 2.38639 A34 1.93054 0.00002 -0.00003 0.00001 -0.00002 1.93052 A35 1.96636 0.00002 -0.00007 -0.00004 -0.00009 1.96627 A36 1.78346 0.00004 -0.00403 -0.00106 -0.00511 1.77836 A37 1.85374 -0.00002 0.00009 0.00001 0.00010 1.85384 A38 1.85372 -0.00002 0.00008 0.00002 0.00009 1.85381 A39 1.85499 -0.00001 0.00007 0.00000 0.00007 1.85507 A40 1.89110 -0.00001 0.00003 -0.00004 -0.00002 1.89109 A41 1.89198 -0.00005 0.00057 0.00001 0.00057 1.89255 A42 1.89116 -0.00002 0.00005 -0.00004 0.00001 1.89117 A43 1.89189 -0.00004 0.00052 0.00001 0.00052 1.89240 A44 2.03479 0.00011 -0.00114 0.00006 -0.00107 2.03372 A45 0.84868 -0.00002 0.00307 0.00036 0.00342 0.85210 A46 2.28923 0.00004 -0.00274 -0.00013 -0.00285 2.28638 A47 2.28508 0.00004 -0.00413 -0.00061 -0.00476 2.28032 D1 -0.00145 -0.00001 0.00353 0.00033 0.00387 0.00242 D2 3.13732 0.00000 0.00226 -0.00011 0.00216 3.13948 D3 -3.14063 0.00000 0.00329 0.00048 0.00376 -3.13687 D4 -0.00186 0.00001 0.00202 0.00003 0.00205 0.00020 D5 0.00758 0.00000 0.00244 0.00087 0.00331 0.01088 D6 -3.13221 0.00002 0.00210 0.00092 0.00302 -3.12919 D7 -3.13632 -0.00001 0.00267 0.00073 0.00341 -3.13291 D8 0.00708 0.00001 0.00234 0.00079 0.00312 0.01020 D9 2.06070 -0.00001 0.00740 0.00161 0.00902 2.06972 D10 -1.07857 0.00000 0.00716 0.00175 0.00892 -1.06965 D11 2.13086 0.00000 -0.01032 -0.00226 -0.01257 2.11829 D12 -2.16005 0.00000 -0.00993 -0.00229 -0.01221 -2.17226 D13 -0.01553 0.00000 -0.00877 -0.00224 -0.01101 -0.02654 D14 -1.00809 0.00000 -0.00913 -0.00185 -0.01097 -1.01906 D15 0.98418 0.00000 -0.00874 -0.00187 -0.01061 0.97358 D16 3.12871 0.00000 -0.00758 -0.00182 -0.00941 3.11930 D17 0.00509 0.00000 -0.00240 0.00007 -0.00232 0.00276 D18 -3.13840 -0.00001 -0.00205 0.00001 -0.00202 -3.14042 D19 -3.13796 0.00000 -0.00248 0.00001 -0.00248 -3.14044 D20 0.00174 -0.00001 -0.00213 -0.00005 -0.00218 -0.00044 D21 -0.02174 -0.00001 -0.00313 -0.00199 -0.00512 -0.02687 D22 -2.16819 -0.00002 -0.00162 -0.00198 -0.00362 -2.17180 D23 2.12209 0.00000 -0.00221 -0.00200 -0.00422 2.11787 D24 3.12122 -0.00001 -0.00305 -0.00193 -0.00498 3.11624 D25 0.97477 -0.00002 -0.00154 -0.00192 -0.00347 0.97130 D26 -1.01814 0.00000 -0.00214 -0.00194 -0.00408 -1.02222 D27 1.08593 0.00000 -0.00426 -0.00070 -0.00501 1.08092 D28 -2.05384 0.00001 -0.00460 -0.00064 -0.00530 -2.05913 D29 1.04157 0.00003 -0.00378 -0.00083 -0.00466 1.03691 D30 -0.92927 0.00002 -0.00116 -0.00023 -0.00140 -0.93067 D31 -1.03987 -0.00004 0.00427 0.00098 0.00525 -1.03462 D32 0.93941 -0.00001 0.00445 0.00135 0.00583 0.94524 D33 -0.73008 0.00000 0.00292 0.00053 0.00345 -0.72663 D34 -2.75548 0.00001 0.00205 0.00055 0.00260 -2.75287 D35 1.48296 0.00001 0.00175 0.00045 0.00219 1.48515 D36 0.02558 0.00000 0.00818 0.00291 0.01109 0.03667 D37 2.16578 0.00002 0.00661 0.00285 0.00948 2.17527 D38 -2.11110 0.00001 0.00728 0.00305 0.01033 -2.10077 D39 -2.11345 0.00000 0.01013 0.00310 0.01323 -2.10021 D40 0.02675 0.00002 0.00857 0.00305 0.01163 0.03838 D41 2.03305 0.00001 0.00923 0.00324 0.01248 2.04553 D42 2.16434 0.00000 0.00976 0.00297 0.01273 2.17707 D43 -1.97865 0.00002 0.00820 0.00292 0.01113 -1.96752 D44 0.02766 0.00000 0.00886 0.00312 0.01198 0.03963 D45 -0.55943 0.00003 -0.00144 -0.00023 -0.00169 -0.56112 D46 0.73996 0.00000 -0.00075 0.00019 -0.00057 0.73939 D47 -1.47353 -0.00001 0.00028 0.00022 0.00049 -1.47304 D48 2.76412 0.00000 -0.00028 0.00003 -0.00025 2.76387 D49 0.54464 -0.00001 -0.00268 -0.00117 -0.00384 0.54080 D50 1.17198 -0.00003 0.00472 0.00138 0.00611 1.17809 D51 -1.96787 -0.00002 0.00377 0.00127 0.00507 -1.96280 D52 -0.00012 0.00000 -0.00019 0.00000 -0.00019 -0.00031 D53 -3.13986 0.00001 -0.00093 -0.00010 -0.00102 -3.14088 D54 3.13975 -0.00001 0.00074 0.00011 0.00084 3.14060 D55 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D56 3.11074 0.00000 0.00263 0.00053 0.00315 3.11389 D57 -0.02957 0.00000 0.00194 0.00044 0.00238 -0.02719 D58 -1.16793 0.00003 -0.00338 -0.00099 -0.00437 -1.17230 D59 1.97178 0.00002 -0.00263 -0.00089 -0.00352 1.96826 D60 0.02955 -0.00001 -0.00194 -0.00045 -0.00239 0.02716 D61 -3.11066 0.00000 -0.00249 -0.00053 -0.00302 -3.11368 D62 0.04615 -0.00001 -0.00303 -0.00070 -0.00372 0.04242 D63 2.07539 -0.00003 -0.00292 -0.00077 -0.00368 2.07171 D64 -1.98437 0.00006 -0.00394 -0.00072 -0.00465 -1.98901 D65 -0.04614 0.00001 0.00303 0.00070 0.00373 -0.04241 D66 -2.07534 0.00003 0.00293 0.00077 0.00370 -2.07164 D67 1.98444 -0.00007 0.00398 0.00072 0.00469 1.98913 D68 1.57727 -0.00002 -0.00051 -0.00030 -0.00080 1.57647 D69 0.42235 -0.00003 -0.00103 -0.00040 -0.00141 0.42094 D70 -0.42925 0.00003 -0.00116 -0.00031 -0.00146 -0.43071 D71 -1.58417 0.00002 -0.00168 -0.00041 -0.00207 -1.58624 D72 -2.56758 0.00000 -0.00083 -0.00030 -0.00113 -2.56871 D73 2.56068 -0.00001 -0.00135 -0.00040 -0.00174 2.55894 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.038557 0.001800 NO RMS Displacement 0.007887 0.001200 NO Predicted change in Energy=-1.333650D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.944382 0.732069 1.574506 2 6 0 1.636917 1.421798 0.656087 3 6 0 1.619780 -1.419833 0.644301 4 6 0 0.930401 -0.729459 1.564605 5 1 0 0.369687 1.227213 2.354051 6 1 0 0.338427 -1.224293 2.331387 7 6 0 2.434487 0.772127 -0.435073 8 1 0 2.044248 1.127729 -1.411818 9 1 0 3.479215 1.144210 -0.377917 10 6 0 2.446698 -0.770869 -0.425297 11 1 0 2.099858 -1.143499 -1.411696 12 1 0 3.493873 -1.126386 -0.322079 13 1 0 1.618275 -2.508432 0.623447 14 1 0 1.655303 2.510429 0.649454 15 6 0 -1.311870 -0.672891 -1.448095 16 1 0 -0.870789 -1.449155 -2.033281 17 6 0 -1.315560 0.672545 -1.448666 18 1 0 -0.878641 1.450733 -2.034275 19 8 0 -2.097793 -1.168541 -0.396217 20 8 0 -2.104147 1.164888 -0.397224 21 6 0 -2.594145 -0.002830 0.325575 22 1 0 -3.690114 -0.005886 0.274688 23 1 0 -2.149780 -0.001083 1.330009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341203 0.000000 3 C 2.439697 2.841707 0.000000 4 C 1.461628 2.439770 1.341201 0.000000 5 H 1.087719 2.127633 3.390108 2.183161 0.000000 6 H 2.183438 3.390355 2.127524 1.087772 2.451810 7 C 2.502084 1.499606 2.575555 2.918176 3.499960 8 H 3.206928 2.128057 3.301192 3.680883 4.122599 9 H 3.226018 2.130793 3.328174 3.712207 4.140013 10 C 2.918045 2.575447 1.499662 2.502116 4.003884 11 H 3.710833 3.327279 2.129309 3.224504 4.774371 12 H 3.681140 3.301262 2.128902 3.207572 4.739371 13 H 3.443761 3.930410 1.088800 2.126898 4.302210 14 H 2.126898 1.088806 3.930426 3.443815 2.491005 15 C 4.025010 4.184573 3.678398 3.755974 4.571033 16 H 4.590067 4.665154 3.656944 4.087424 5.286815 17 C 3.774977 3.702497 4.168306 4.011204 4.196233 18 H 4.106481 3.683329 4.653710 4.580153 4.567897 19 O 4.092786 4.665326 3.868615 3.634223 4.403643 20 O 3.656307 3.895001 4.651149 4.079927 3.700440 21 C 3.823752 4.476683 4.457202 3.805997 3.796317 22 H 4.869565 5.528202 5.507344 4.851454 4.725068 23 H 3.189221 4.100956 4.085661 3.173812 2.984139 6 7 8 9 10 6 H 0.000000 7 C 4.004055 0.000000 8 H 4.738503 1.110301 0.000000 9 H 4.776471 1.110482 1.768715 0.000000 10 C 3.499957 1.543076 2.177123 2.176204 0.000000 11 H 4.137612 2.176095 2.271909 2.864426 1.110015 12 H 4.123991 2.177020 2.893091 2.271329 1.110685 13 H 2.490799 3.542419 4.188726 4.219907 2.192093 14 H 4.302466 2.192035 2.512365 2.499740 3.542360 15 C 4.160770 4.141193 3.808816 5.234656 3.896479 16 H 4.534655 4.291062 3.940050 5.328068 3.748521 17 C 4.541197 3.885889 3.390702 4.935467 4.157561 18 H 5.262700 3.740957 3.005838 4.672085 4.310708 19 O 3.657609 4.930443 4.843636 6.037564 4.561950 20 O 4.372605 4.555754 4.270828 5.583434 4.945517 21 C 3.757025 5.144539 5.080491 6.220635 5.154008 22 H 4.684407 6.214483 6.083774 7.290260 6.223797 23 H 2.947911 4.972813 5.136312 5.992853 4.980088 11 12 13 14 15 11 H 0.000000 12 H 1.769416 0.000000 13 H 2.497352 2.514346 0.000000 14 H 4.218667 4.189348 5.019065 0.000000 15 C 3.444225 4.956685 4.030663 4.830875 0.000000 16 H 3.050334 4.699220 3.791531 5.408929 1.067512 17 C 3.868392 5.256994 4.797880 4.075040 1.345441 18 H 3.998637 5.356494 5.382662 3.840082 2.245233 19 O 4.318808 5.592316 4.079729 5.358543 1.403493 20 O 4.902190 6.049248 5.328365 4.127891 2.260413 21 C 5.133508 6.224612 4.910321 4.947644 2.288912 22 H 6.136924 7.295294 5.879061 5.919948 3.011466 23 H 5.184735 5.987196 4.580859 4.609719 2.978470 16 17 18 19 20 16 H 0.000000 17 C 2.245263 0.000000 18 H 2.899899 1.067432 0.000000 19 O 2.065009 2.260340 3.321168 0.000000 20 O 3.321307 1.403497 2.064827 2.333438 0.000000 21 C 3.259757 2.288852 3.259554 1.458160 1.458116 22 H 3.918972 3.011433 3.918856 2.082635 2.082659 23 H 3.878718 2.978377 3.878397 2.084591 2.084443 21 22 23 21 C 0.000000 22 H 1.097154 0.000000 23 H 1.098340 1.867178 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 1.203885 0.749189 1.359875 2 6 0 1.704984 1.423676 0.314508 3 6 0 1.681268 -1.417761 0.345698 4 6 0 1.185870 -0.712268 1.373160 5 1 0 0.793178 1.257110 2.229628 6 1 0 0.754121 -1.194324 2.247495 7 6 0 2.273214 0.756146 -0.902184 8 1 0 1.700437 1.100416 -1.788848 9 1 0 3.309611 1.124463 -1.055136 10 6 0 2.284596 -0.786622 -0.873582 11 1 0 1.751318 -1.170828 -1.768084 12 1 0 3.331201 -1.145232 -0.971751 13 1 0 1.673956 -2.506525 0.340636 14 1 0 1.723488 2.512033 0.289320 15 6 0 -1.601144 -0.686090 -1.144618 16 1 0 -1.284008 -1.471948 -1.793798 17 6 0 -1.602693 0.659222 -1.163115 18 1 0 -1.287200 1.427678 -1.833452 19 8 0 -2.167476 -1.164343 0.047160 20 8 0 -2.170120 1.168873 0.015055 21 6 0 -2.511529 0.012976 0.835691 22 1 0 -3.596359 0.013953 0.999673 23 1 0 -1.879683 0.026156 1.733993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7366553 0.7153505 0.6964025 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.7872627115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002572 0.000720 0.000268 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.562914293040E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9985 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 0.000029453 0.000183536 -0.000025687 2 6 -0.000022299 -0.000009411 0.000032671 3 6 -0.000022938 0.000029767 0.000031376 4 6 0.000080417 -0.000216830 -0.000008256 5 1 -0.000002953 -0.000075960 0.000055259 6 1 -0.000040174 0.000112034 0.000008400 7 6 -0.000099000 -0.000036386 -0.000008574 8 1 0.000047055 0.000017724 -0.000032581 9 1 0.000042762 0.000013062 0.000004213 10 6 -0.000218740 0.000043766 0.000033472 11 1 0.000204978 -0.000048079 -0.000096907 12 1 0.000051614 -0.000015386 0.000020129 13 1 -0.000023982 0.000002019 -0.000029074 14 1 -0.000010000 -0.000003843 -0.000021386 15 6 -0.000115172 -0.000042320 0.000034625 16 1 0.000063351 0.000041235 0.000058551 17 6 -0.000091429 0.000039741 0.000050535 18 1 0.000067642 -0.000020207 0.000019006 19 8 0.000056632 -0.000058847 -0.000088957 20 8 0.000057890 0.000051283 -0.000094010 21 6 -0.000358406 -0.000000100 0.000333253 22 1 0.000056920 0.000001347 -0.000103464 23 1 0.000246380 -0.000008144 -0.000172595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358406 RMS 0.000097746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136933 RMS 0.000035678 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 DE= -2.65D-06 DEPred=-1.33D-06 R= 1.99D+00 TightC=F SS= 1.41D+00 RLast= 9.60D-02 DXNew= 8.3306D-01 2.8801D-01 Trust test= 1.99D+00 RLast= 9.60D-02 DXMaxT set to 4.95D-01 ITU= 1 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00058 0.00497 0.00582 0.00912 Eigenvalues --- 0.01045 0.01329 0.01582 0.01591 0.01710 Eigenvalues --- 0.01741 0.01926 0.01982 0.02366 0.02470 Eigenvalues --- 0.03154 0.03394 0.03645 0.04908 0.05084 Eigenvalues --- 0.05385 0.05589 0.06552 0.07246 0.07466 Eigenvalues --- 0.08036 0.08109 0.08890 0.08950 0.11217 Eigenvalues --- 0.11529 0.14611 0.15386 0.16000 0.16158 Eigenvalues --- 0.18024 0.19265 0.20820 0.20884 0.22171 Eigenvalues --- 0.27149 0.28909 0.30561 0.31390 0.31974 Eigenvalues --- 0.31988 0.32433 0.32512 0.32736 0.33928 Eigenvalues --- 0.34593 0.34943 0.34954 0.35044 0.35141 Eigenvalues --- 0.36317 0.36729 0.38151 0.41293 0.44297 Eigenvalues --- 0.51625 0.52282 0.57552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.36779679D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.61134 2.53120 -1.70196 -2.01090 1.57033 Iteration 1 RMS(Cart)= 0.00819279 RMS(Int)= 0.00004152 Iteration 2 RMS(Cart)= 0.00003356 RMS(Int)= 0.00003446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53451 -0.00004 0.00003 -0.00008 -0.00006 2.53445 R2 2.76208 0.00009 0.00001 0.00003 0.00002 2.76209 R3 2.05549 -0.00001 -0.00002 -0.00005 -0.00010 2.05539 R4 2.83385 0.00001 0.00015 -0.00011 0.00003 2.83388 R5 2.05755 0.00000 -0.00001 -0.00002 -0.00003 2.05752 R6 2.53450 -0.00004 0.00003 -0.00010 -0.00003 2.53448 R7 2.83395 0.00000 0.00018 -0.00013 0.00010 2.83405 R8 2.05753 0.00000 -0.00001 -0.00002 -0.00003 2.05750 R9 2.05559 -0.00003 -0.00001 -0.00006 0.00000 2.05559 R10 5.63921 -0.00001 -0.01062 -0.00017 -0.01077 5.62843 R11 5.57074 -0.00002 -0.02516 -0.00903 -0.03417 5.53658 R12 2.09817 0.00000 0.00016 0.00005 0.00021 2.09838 R13 2.09851 0.00004 -0.00039 -0.00003 -0.00042 2.09809 R14 2.91599 0.00001 -0.00005 0.00010 0.00006 2.91605 R15 5.68021 0.00001 0.02139 0.01526 0.03665 5.71686 R16 2.09762 0.00002 0.00004 -0.00001 0.00005 2.09767 R17 2.09889 0.00006 -0.00031 0.00002 -0.00029 2.09860 R18 5.76430 0.00003 0.03696 0.02500 0.06193 5.82623 R19 2.01730 0.00000 -0.00002 0.00009 0.00003 2.01734 R20 2.54251 0.00001 0.00003 -0.00001 0.00002 2.54253 R21 2.65222 -0.00005 0.00003 0.00000 -0.00001 2.65221 R22 2.01716 0.00002 -0.00004 0.00007 0.00002 2.01717 R23 2.65222 -0.00005 0.00004 -0.00001 0.00002 2.65224 R24 2.75552 0.00008 -0.00008 0.00004 -0.00008 2.75545 R25 2.75544 0.00008 -0.00009 0.00002 -0.00008 2.75536 R26 2.07332 -0.00005 -0.00002 0.00009 0.00007 2.07339 R27 2.07556 -0.00005 0.00003 -0.00006 -0.00003 2.07553 A1 2.11125 -0.00001 0.00002 0.00003 0.00006 2.11131 A2 2.12878 0.00005 0.00008 0.00009 0.00025 2.12903 A3 2.04315 -0.00004 -0.00010 -0.00012 -0.00030 2.04285 A4 2.15327 -0.00001 -0.00004 -0.00007 -0.00016 2.15311 A5 2.12595 0.00002 0.00005 0.00005 0.00011 2.12606 A6 2.00396 -0.00001 -0.00001 0.00002 0.00004 2.00400 A7 2.15325 -0.00001 -0.00003 -0.00006 -0.00012 2.15313 A8 2.12596 0.00001 0.00006 0.00003 0.00010 2.12606 A9 2.00398 -0.00001 -0.00002 0.00003 0.00002 2.00400 A10 2.11115 0.00001 0.00001 0.00002 0.00001 2.11116 A11 2.04351 -0.00007 -0.00004 -0.00007 -0.00018 2.04333 A12 2.12852 0.00006 0.00003 0.00005 0.00016 2.12869 A13 1.58357 0.00002 0.00432 0.00148 0.00577 1.58934 A14 1.60193 0.00004 0.00817 0.00383 0.01205 1.61398 A15 1.89064 0.00001 -0.00117 -0.00030 -0.00146 1.88918 A16 1.89415 -0.00002 0.00109 0.00011 0.00120 1.89536 A17 2.01840 0.00002 -0.00003 -0.00003 -0.00011 2.01829 A18 1.84276 0.00000 0.00040 0.00007 0.00047 1.84323 A19 1.90563 -0.00001 -0.00051 0.00015 -0.00033 1.90530 A20 1.90422 -0.00001 0.00027 0.00001 0.00029 1.90451 A21 2.16320 -0.00005 0.00292 0.00092 0.00384 2.16705 A22 2.01847 -0.00001 -0.00002 -0.00002 -0.00011 2.01837 A23 1.89255 0.00004 -0.00078 -0.00006 -0.00081 1.89174 A24 1.89133 -0.00001 0.00052 -0.00021 0.00033 1.89167 A25 1.90453 0.00000 -0.00071 0.00002 -0.00066 1.90388 A26 1.90511 0.00000 0.00044 0.00013 0.00057 1.90568 A27 1.84391 -0.00003 0.00063 0.00016 0.00076 1.84466 A28 2.11650 -0.00011 -0.00601 -0.00461 -0.01053 2.10597 A29 2.38630 -0.00005 -0.00002 0.00002 0.00000 2.38629 A30 1.96645 0.00002 0.00006 -0.00002 0.00002 1.96647 A31 1.93043 0.00004 -0.00003 0.00000 -0.00002 1.93042 A32 1.79038 0.00010 -0.00114 -0.00017 -0.00141 1.78897 A33 2.38639 -0.00005 0.00001 0.00002 0.00001 2.38640 A34 1.93052 0.00002 -0.00002 0.00002 0.00000 1.93052 A35 1.96627 0.00002 0.00001 -0.00004 0.00000 1.96627 A36 1.77836 0.00006 -0.00336 -0.00154 -0.00493 1.77342 A37 1.85384 -0.00003 0.00008 0.00002 0.00008 1.85392 A38 1.85381 -0.00003 0.00007 0.00002 0.00006 1.85386 A39 1.85507 0.00000 0.00004 -0.00001 0.00005 1.85512 A40 1.89109 -0.00002 0.00004 -0.00006 -0.00003 1.89105 A41 1.89255 -0.00006 0.00041 0.00002 0.00042 1.89297 A42 1.89117 -0.00002 0.00006 -0.00007 0.00001 1.89118 A43 1.89240 -0.00005 0.00036 0.00003 0.00036 1.89277 A44 2.03372 0.00014 -0.00085 0.00008 -0.00074 2.03297 A45 0.85210 -0.00002 0.00280 0.00065 0.00342 0.85552 A46 2.28638 0.00007 -0.00233 -0.00020 -0.00247 2.28391 A47 2.28032 0.00006 -0.00353 -0.00095 -0.00452 2.27581 D1 0.00242 -0.00002 0.00360 0.00051 0.00410 0.00652 D2 3.13948 -0.00001 0.00245 -0.00013 0.00233 -3.14138 D3 -3.13687 -0.00002 0.00334 0.00073 0.00406 -3.13281 D4 0.00020 -0.00001 0.00220 0.00009 0.00229 0.00249 D5 0.01088 0.00000 0.00212 0.00132 0.00344 0.01432 D6 -3.12919 0.00001 0.00181 0.00141 0.00321 -3.12598 D7 -3.13291 0.00001 0.00236 0.00111 0.00348 -3.12943 D8 0.01020 0.00001 0.00205 0.00120 0.00324 0.01345 D9 2.06972 -0.00001 0.00675 0.00250 0.00927 2.07899 D10 -1.06965 -0.00001 0.00650 0.00271 0.00923 -1.06042 D11 2.11829 0.00002 -0.00974 -0.00349 -0.01320 2.10509 D12 -2.17226 0.00002 -0.00931 -0.00350 -0.01279 -2.18505 D13 -0.02654 0.00001 -0.00812 -0.00342 -0.01153 -0.03807 D14 -1.01906 0.00001 -0.00867 -0.00289 -0.01154 -1.03061 D15 0.97358 0.00001 -0.00824 -0.00290 -0.01114 0.96244 D16 3.11930 0.00000 -0.00705 -0.00282 -0.00988 3.10942 D17 0.00276 0.00001 -0.00261 0.00011 -0.00249 0.00027 D18 -3.14042 0.00001 -0.00229 0.00001 -0.00225 3.14052 D19 -3.14044 0.00000 -0.00264 -0.00002 -0.00268 3.14007 D20 -0.00044 0.00000 -0.00231 -0.00012 -0.00243 -0.00288 D21 -0.02687 -0.00002 -0.00222 -0.00304 -0.00527 -0.03213 D22 -2.17180 -0.00005 -0.00064 -0.00300 -0.00368 -2.17549 D23 2.11787 -0.00002 -0.00125 -0.00305 -0.00432 2.11354 D24 3.11624 -0.00001 -0.00219 -0.00292 -0.00509 3.11114 D25 0.97130 -0.00004 -0.00062 -0.00287 -0.00351 0.96779 D26 -1.02222 -0.00002 -0.00122 -0.00292 -0.00415 -1.02637 D27 1.08092 0.00001 -0.00398 -0.00114 -0.00524 1.07569 D28 -2.05913 0.00001 -0.00429 -0.00105 -0.00547 -2.06461 D29 1.03691 0.00004 -0.00335 -0.00131 -0.00480 1.03211 D30 -0.93067 0.00001 -0.00121 -0.00043 -0.00167 -0.93235 D31 -1.03462 -0.00006 0.00380 0.00151 0.00532 -1.02931 D32 0.94524 -0.00001 0.00408 0.00214 0.00627 0.95151 D33 -0.72663 0.00000 0.00275 0.00091 0.00366 -0.72296 D34 -2.75287 0.00002 0.00184 0.00089 0.00273 -2.75014 D35 1.48515 0.00002 0.00157 0.00076 0.00231 1.48746 D36 0.03667 0.00001 0.00710 0.00444 0.01154 0.04822 D37 2.17527 0.00006 0.00549 0.00435 0.00987 2.18514 D38 -2.10077 0.00002 0.00608 0.00463 0.01073 -2.09004 D39 -2.10021 -0.00002 0.00908 0.00475 0.01382 -2.08640 D40 0.03838 0.00003 0.00746 0.00466 0.01215 0.05053 D41 2.04553 0.00000 0.00806 0.00494 0.01300 2.05853 D42 2.17707 -0.00001 0.00873 0.00457 0.01329 2.19036 D43 -1.96752 0.00004 0.00711 0.00448 0.01162 -1.95590 D44 0.03963 0.00000 0.00771 0.00476 0.01247 0.05210 D45 -0.56112 0.00003 -0.00141 -0.00047 -0.00192 -0.56304 D46 0.73939 0.00000 -0.00082 0.00020 -0.00066 0.73873 D47 -1.47304 -0.00002 0.00023 0.00026 0.00048 -1.47257 D48 2.76387 -0.00001 -0.00027 0.00001 -0.00027 2.76359 D49 0.54080 -0.00001 -0.00222 -0.00168 -0.00388 0.53692 D50 1.17809 -0.00005 0.00394 0.00196 0.00595 1.18405 D51 -1.96280 -0.00003 0.00304 0.00183 0.00496 -1.95784 D52 -0.00031 0.00000 -0.00021 0.00000 -0.00019 -0.00049 D53 -3.14088 0.00002 -0.00089 -0.00011 -0.00097 3.14133 D54 3.14060 -0.00002 0.00068 0.00012 0.00079 3.14139 D55 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D56 3.11389 -0.00002 0.00221 0.00069 0.00288 3.11676 D57 -0.02719 0.00000 0.00155 0.00060 0.00215 -0.02504 D58 -1.17230 0.00005 -0.00274 -0.00134 -0.00408 -1.17638 D59 1.96826 0.00003 -0.00205 -0.00123 -0.00329 1.96498 D60 0.02716 0.00000 -0.00155 -0.00062 -0.00216 0.02500 D61 -3.11368 0.00001 -0.00206 -0.00070 -0.00274 -3.11642 D62 0.04242 0.00000 -0.00242 -0.00095 -0.00336 0.03906 D63 2.07171 -0.00004 -0.00231 -0.00106 -0.00334 2.06837 D64 -1.98901 0.00008 -0.00306 -0.00098 -0.00401 -1.99303 D65 -0.04241 0.00000 0.00242 0.00095 0.00337 -0.03904 D66 -2.07164 0.00003 0.00232 0.00106 0.00338 -2.06826 D67 1.98913 -0.00009 0.00310 0.00098 0.00406 1.99318 D68 1.57647 -0.00001 -0.00039 -0.00038 -0.00076 1.57571 D69 0.42094 -0.00005 -0.00110 -0.00066 -0.00171 0.41923 D70 -0.43071 0.00005 -0.00084 -0.00039 -0.00123 -0.43194 D71 -1.58624 0.00001 -0.00155 -0.00068 -0.00218 -1.58843 D72 -2.56871 0.00002 -0.00061 -0.00039 -0.00100 -2.56971 D73 2.55894 -0.00002 -0.00132 -0.00067 -0.00195 2.55699 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.040055 0.001800 NO RMS Displacement 0.008185 0.001200 NO Predicted change in Energy=-1.354979D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943717 0.732814 1.569185 2 6 0 1.644362 1.422239 0.656755 3 6 0 1.621018 -1.419416 0.641113 4 6 0 0.924943 -0.728643 1.556042 5 1 0 0.365655 1.227888 2.346207 6 1 0 0.323928 -1.222914 2.316121 7 6 0 2.442594 0.772193 -0.433722 8 1 0 2.048609 1.124641 -1.410233 9 1 0 3.486348 1.146837 -0.379913 10 6 0 2.458113 -0.770782 -0.420817 11 1 0 2.121054 -1.145409 -1.409873 12 1 0 3.504637 -1.124323 -0.306461 13 1 0 1.618089 -2.507979 0.619377 14 1 0 1.668165 2.510765 0.653837 15 6 0 -1.320667 -0.673147 -1.448224 16 1 0 -0.882497 -1.449177 -2.035933 17 6 0 -1.325569 0.672292 -1.449114 18 1 0 -0.892856 1.450731 -2.037522 19 8 0 -2.100682 -1.169210 -0.392159 20 8 0 -2.109133 1.164195 -0.393704 21 6 0 -2.596793 -0.003783 0.330174 22 1 0 -3.692883 -0.007862 0.281188 23 1 0 -2.151441 -0.001366 1.334149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341171 0.000000 3 C 2.439703 2.841794 0.000000 4 C 1.461637 2.439790 1.341187 0.000000 5 H 1.087666 2.127702 3.389912 2.182929 0.000000 6 H 2.183329 3.390262 2.127606 1.087770 2.451342 7 C 2.501964 1.499625 2.575540 2.918036 3.499906 8 H 3.201757 2.127068 3.295919 3.673700 4.117504 9 H 3.230383 2.131534 3.332807 3.718352 4.144518 10 C 2.917928 2.575402 1.499716 2.502070 4.003684 11 H 3.713305 3.330316 2.128770 3.225062 4.777249 12 H 3.677678 3.297481 2.129083 3.206290 4.735267 13 H 3.443785 3.930483 1.088783 2.126929 4.302004 14 H 2.126922 1.088790 3.930485 3.443852 2.491270 15 C 4.026030 4.196782 3.684529 3.751194 4.566763 16 H 4.592713 4.677672 3.665385 4.085130 5.284668 17 C 3.776698 3.717203 4.174526 4.007292 4.192063 18 H 4.110564 3.701002 4.661801 4.579057 4.566245 19 O 4.090590 4.673455 3.870570 3.625465 4.396311 20 O 3.654984 3.906248 4.654022 4.073078 3.692661 21 C 3.822687 4.486379 4.459892 3.798790 3.789130 22 H 4.868839 5.538270 5.509953 4.844491 4.718381 23 H 3.189712 4.110187 4.089330 3.168961 2.978439 6 7 8 9 10 6 H 0.000000 7 C 4.003853 0.000000 8 H 4.729826 1.110414 0.000000 9 H 4.783850 1.110259 1.768940 0.000000 10 C 3.499999 1.543107 2.176986 2.176282 0.000000 11 H 4.137475 2.175651 2.271206 2.859937 1.110039 12 H 4.123659 2.177361 2.897614 2.272420 1.110532 13 H 2.491021 3.542365 4.183370 4.224529 2.192144 14 H 4.302386 2.192067 2.515246 2.496944 3.542238 15 C 4.144542 4.156965 3.819097 5.249859 3.917177 16 H 4.521839 4.307876 3.950623 5.344951 3.772068 17 C 4.526549 3.903851 3.404585 4.952063 4.178051 18 H 5.251966 3.762687 3.025234 4.692275 4.333342 19 O 3.635437 4.940864 4.849210 6.048068 4.576263 20 O 4.354449 4.568751 4.280386 5.595525 4.960303 21 C 3.736426 5.155686 5.087447 6.231593 5.167625 22 H 4.663912 6.226048 6.091650 7.301489 6.237757 23 H 2.929830 4.982863 5.141979 6.003420 4.991983 11 12 13 14 15 11 H 0.000000 12 H 1.769821 0.000000 13 H 2.495481 2.516096 0.000000 14 H 4.222750 4.184335 5.019112 0.000000 15 C 3.474183 4.979030 4.034584 4.846553 0.000000 16 H 3.083106 4.726896 3.797981 5.424194 1.067528 17 C 3.896766 5.278671 4.801864 4.094487 1.345449 18 H 4.027101 5.381953 5.388445 3.863407 2.245251 19 O 4.342737 5.606154 4.079800 5.370338 1.403487 20 O 4.925581 6.062947 5.329481 4.144704 2.260424 21 C 5.156468 6.236053 4.911198 4.961611 2.288940 22 H 6.160809 7.307264 5.879743 5.934913 3.010130 23 H 5.205066 5.995319 4.582943 4.622015 2.980449 16 17 18 19 20 16 H 0.000000 17 C 2.245284 0.000000 18 H 2.899927 1.067441 0.000000 19 O 2.065030 2.260329 3.321167 0.000000 20 O 3.321334 1.403507 2.064841 2.333420 0.000000 21 C 3.259821 2.288876 3.259600 1.458119 1.458075 22 H 3.917232 3.010106 3.917150 2.082601 2.082658 23 H 3.881215 2.980342 3.880823 2.084845 2.084658 21 22 23 21 C 0.000000 22 H 1.097192 0.000000 23 H 1.098322 1.866765 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 1.200284 0.756204 1.353113 2 6 0 1.713148 1.424747 0.309677 3 6 0 1.680858 -1.416534 0.352910 4 6 0 1.176053 -0.705115 1.371652 5 1 0 0.784210 1.268753 2.217517 6 1 0 0.731970 -1.181904 2.242689 7 6 0 2.284391 0.750246 -0.901770 8 1 0 1.710092 1.087132 -1.790425 9 1 0 3.319735 1.119674 -1.057527 10 6 0 2.298653 -0.792302 -0.862743 11 1 0 1.776159 -1.182921 -1.760855 12 1 0 3.346772 -1.149836 -0.945781 13 1 0 1.671350 -2.505276 0.352866 14 1 0 1.738378 2.512881 0.281507 15 6 0 -1.607156 -0.691239 -1.143305 16 1 0 -1.292425 -1.480417 -1.789647 17 6 0 -1.609124 0.653966 -1.168835 18 1 0 -1.296401 1.418990 -1.844389 19 8 0 -2.169736 -1.163369 0.052676 20 8 0 -2.173099 1.169628 0.008389 21 6 0 -2.514457 0.017930 0.834858 22 1 0 -3.599391 0.019393 0.998396 23 1 0 -1.883662 0.036043 1.733791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7395605 0.7131003 0.6938148 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.6482218839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002566 0.000733 0.000268 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.562928989349E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9985 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 -0.000014866 0.000156573 -0.000026821 2 6 -0.000002130 0.000001400 0.000028516 3 6 -0.000011950 0.000043319 0.000038013 4 6 0.000059973 -0.000220031 -0.000014365 5 1 0.000037866 -0.000037046 0.000102988 6 1 0.000000499 0.000090411 0.000027550 7 6 -0.000183458 -0.000064844 -0.000008837 8 1 0.000093901 0.000029536 -0.000059934 9 1 0.000075998 0.000020451 0.000008854 10 6 -0.000339273 0.000064341 0.000046117 11 1 0.000299127 -0.000067424 -0.000135425 12 1 0.000084359 -0.000021735 0.000034997 13 1 -0.000049941 0.000001131 -0.000045739 14 1 -0.000030743 -0.000001461 -0.000034084 15 6 -0.000145717 -0.000022991 0.000013400 16 1 0.000096934 0.000042985 0.000087960 17 6 -0.000114799 0.000025730 0.000041258 18 1 0.000096289 -0.000020114 0.000042572 19 8 0.000042387 -0.000073174 -0.000091090 20 8 0.000047946 0.000054335 -0.000103915 21 6 -0.000387375 0.000005513 0.000380317 22 1 0.000043296 0.000003056 -0.000115271 23 1 0.000301677 -0.000009959 -0.000217060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387375 RMS 0.000117869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160616 RMS 0.000044006 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 DE= -1.47D-06 DEPred=-1.35D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 9.89D-02 DXNew= 8.3306D-01 2.9679D-01 Trust test= 1.08D+00 RLast= 9.89D-02 DXMaxT set to 4.95D-01 ITU= 1 1 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00013 0.00055 0.00498 0.00587 0.00918 Eigenvalues --- 0.01047 0.01332 0.01582 0.01604 0.01709 Eigenvalues --- 0.01741 0.01943 0.01983 0.02359 0.02433 Eigenvalues --- 0.03153 0.03413 0.03655 0.04923 0.05090 Eigenvalues --- 0.05389 0.05588 0.06706 0.07109 0.07451 Eigenvalues --- 0.07943 0.08110 0.08876 0.08918 0.10893 Eigenvalues --- 0.11488 0.14065 0.14673 0.16000 0.16032 Eigenvalues --- 0.17988 0.18577 0.20785 0.20887 0.22168 Eigenvalues --- 0.27158 0.28901 0.30578 0.31352 0.31976 Eigenvalues --- 0.32000 0.32480 0.32549 0.32744 0.33845 Eigenvalues --- 0.34599 0.34892 0.34952 0.35032 0.35080 Eigenvalues --- 0.35961 0.36737 0.36985 0.41297 0.43959 Eigenvalues --- 0.51559 0.52268 0.57290 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.30637751D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.34031 1.03441 1.68499 -4.38981 2.33010 Iteration 1 RMS(Cart)= 0.00559312 RMS(Int)= 0.00003576 Iteration 2 RMS(Cart)= 0.00001722 RMS(Int)= 0.00003361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53445 -0.00002 -0.00009 0.00005 -0.00005 2.53440 R2 2.76209 0.00009 0.00003 0.00022 0.00025 2.76234 R3 2.05539 0.00000 -0.00005 -0.00002 -0.00009 2.05530 R4 2.83388 0.00002 0.00007 0.00004 0.00010 2.83398 R5 2.05752 0.00000 -0.00002 0.00000 -0.00002 2.05750 R6 2.53448 -0.00004 -0.00010 0.00000 -0.00005 2.53443 R7 2.83405 0.00000 0.00005 0.00001 0.00011 2.83416 R8 2.05750 0.00000 -0.00002 0.00000 -0.00002 2.05749 R9 2.05559 -0.00004 -0.00007 -0.00004 -0.00005 2.05554 R10 5.62843 0.00000 -0.00160 -0.00972 -0.01131 5.61713 R11 5.53658 -0.00001 -0.00752 -0.02130 -0.02880 5.50778 R12 2.09838 0.00000 0.00004 0.00014 0.00019 2.09856 R13 2.09809 0.00008 -0.00016 -0.00006 -0.00022 2.09786 R14 2.91605 0.00001 -0.00033 0.00043 0.00011 2.91616 R15 5.71686 0.00001 0.01117 0.00743 0.01860 5.73546 R16 2.09767 0.00002 -0.00001 0.00005 0.00006 2.09773 R17 2.09860 0.00009 -0.00012 0.00001 -0.00011 2.09849 R18 5.82623 0.00003 0.01749 0.02045 0.03791 5.86414 R19 2.01734 0.00001 0.00004 0.00007 0.00007 2.01740 R20 2.54253 0.00000 0.00007 -0.00004 0.00003 2.54256 R21 2.65221 -0.00004 -0.00007 0.00004 -0.00008 2.65213 R22 2.01717 0.00002 0.00002 0.00003 0.00004 2.01721 R23 2.65224 -0.00005 -0.00008 0.00001 -0.00007 2.65217 R24 2.75545 0.00009 0.00013 0.00008 0.00017 2.75561 R25 2.75536 0.00009 0.00011 0.00004 0.00016 2.75552 R26 2.07339 -0.00004 -0.00012 0.00000 -0.00012 2.07327 R27 2.07553 -0.00005 -0.00006 0.00007 -0.00001 2.07552 A1 2.11131 -0.00002 0.00000 0.00005 0.00005 2.11136 A2 2.12903 0.00005 0.00034 0.00012 0.00053 2.12956 A3 2.04285 -0.00003 -0.00034 -0.00016 -0.00058 2.04226 A4 2.15311 -0.00001 -0.00003 -0.00013 -0.00020 2.15291 A5 2.12606 0.00001 0.00007 0.00008 0.00017 2.12623 A6 2.00400 0.00000 -0.00004 0.00004 0.00003 2.00403 A7 2.15313 0.00000 -0.00003 -0.00010 -0.00015 2.15297 A8 2.12606 0.00000 0.00007 0.00006 0.00014 2.12619 A9 2.00400 -0.00001 -0.00004 0.00004 0.00002 2.00402 A10 2.11116 0.00001 0.00000 0.00006 0.00004 2.11120 A11 2.04333 -0.00006 -0.00034 -0.00011 -0.00049 2.04284 A12 2.12869 0.00005 0.00033 0.00005 0.00046 2.12915 A13 1.58934 -0.00001 0.00200 0.00203 0.00401 1.59335 A14 1.61398 0.00002 0.00354 0.00516 0.00874 1.62272 A15 1.88918 0.00003 -0.00040 -0.00066 -0.00104 1.88814 A16 1.89536 -0.00003 0.00047 0.00033 0.00081 1.89616 A17 2.01829 0.00002 0.00005 -0.00007 -0.00007 2.01822 A18 1.84323 -0.00001 0.00022 0.00011 0.00031 1.84354 A19 1.90530 0.00000 -0.00029 0.00012 -0.00014 1.90515 A20 1.90451 -0.00001 -0.00002 0.00018 0.00017 1.90467 A21 2.16705 -0.00008 0.00126 0.00111 0.00237 2.16942 A22 2.01837 -0.00001 0.00005 -0.00005 -0.00006 2.01830 A23 1.89174 0.00007 -0.00022 -0.00033 -0.00051 1.89123 A24 1.89167 -0.00002 0.00025 -0.00011 0.00015 1.89182 A25 1.90388 0.00000 -0.00036 -0.00006 -0.00038 1.90349 A26 1.90568 0.00000 0.00005 0.00033 0.00039 1.90607 A27 1.84466 -0.00005 0.00026 0.00025 0.00047 1.84513 A28 2.10597 -0.00016 -0.00243 -0.00617 -0.00851 2.09746 A29 2.38629 -0.00006 -0.00013 -0.00013 -0.00025 2.38605 A30 1.96647 0.00002 0.00010 0.00016 0.00023 1.96670 A31 1.93042 0.00004 0.00003 -0.00003 0.00002 1.93044 A32 1.78897 0.00013 -0.00021 0.00109 0.00079 1.78976 A33 2.38640 -0.00005 -0.00011 -0.00011 -0.00024 2.38616 A34 1.93052 0.00003 0.00004 0.00000 0.00004 1.93056 A35 1.96627 0.00003 0.00006 0.00012 0.00021 1.96647 A36 1.77342 0.00008 -0.00113 -0.00071 -0.00187 1.77155 A37 1.85392 -0.00004 -0.00002 0.00007 0.00003 1.85395 A38 1.85386 -0.00003 -0.00002 0.00007 0.00002 1.85389 A39 1.85512 0.00000 0.00001 -0.00012 -0.00009 1.85503 A40 1.89105 -0.00002 -0.00006 -0.00003 -0.00010 1.89095 A41 1.89297 -0.00007 -0.00012 -0.00002 -0.00016 1.89281 A42 1.89118 -0.00003 -0.00007 -0.00004 -0.00009 1.89109 A43 1.89277 -0.00005 -0.00013 0.00000 -0.00016 1.89261 A44 2.03297 0.00015 0.00034 0.00018 0.00055 2.03352 A45 0.85552 -0.00002 0.00048 0.00244 0.00288 0.85840 A46 2.28391 0.00008 -0.00023 -0.00023 -0.00040 2.28351 A47 2.27581 0.00007 -0.00067 -0.00126 -0.00196 2.27384 D1 0.00652 -0.00003 0.00141 0.00127 0.00267 0.00918 D2 -3.14138 -0.00001 0.00079 0.00060 0.00140 -3.13998 D3 -3.13281 -0.00005 0.00158 0.00154 0.00310 -3.12970 D4 0.00249 -0.00003 0.00097 0.00087 0.00184 0.00432 D5 0.01432 0.00001 0.00086 0.00174 0.00260 0.01692 D6 -3.12598 0.00000 0.00099 0.00187 0.00285 -3.12314 D7 -3.12943 0.00003 0.00070 0.00148 0.00218 -3.12725 D8 0.01345 0.00002 0.00083 0.00161 0.00243 0.01588 D9 2.07899 -0.00001 0.00214 0.00425 0.00641 2.08539 D10 -1.06042 -0.00003 0.00230 0.00452 0.00682 -1.05359 D11 2.10509 0.00005 -0.00390 -0.00548 -0.00936 2.09573 D12 -2.18505 0.00004 -0.00360 -0.00553 -0.00912 -2.19416 D13 -0.03807 0.00002 -0.00324 -0.00508 -0.00831 -0.04638 D14 -1.03061 0.00003 -0.00333 -0.00486 -0.00817 -1.03878 D15 0.96244 0.00002 -0.00303 -0.00490 -0.00793 0.95451 D16 3.10942 0.00000 -0.00266 -0.00445 -0.00712 3.10229 D17 0.00027 0.00002 -0.00101 -0.00043 -0.00144 -0.00117 D18 3.14052 0.00003 -0.00116 -0.00057 -0.00171 3.13881 D19 3.14007 0.00001 -0.00089 -0.00076 -0.00166 3.13840 D20 -0.00288 0.00002 -0.00103 -0.00090 -0.00193 -0.00480 D21 -0.03213 -0.00003 -0.00093 -0.00346 -0.00440 -0.03653 D22 -2.17549 -0.00008 -0.00031 -0.00309 -0.00345 -2.17893 D23 2.11354 -0.00005 -0.00063 -0.00315 -0.00381 2.10973 D24 3.11114 -0.00001 -0.00105 -0.00315 -0.00419 3.10695 D25 0.96779 -0.00006 -0.00044 -0.00278 -0.00324 0.96455 D26 -1.02637 -0.00003 -0.00076 -0.00284 -0.00360 -1.02997 D27 1.07569 0.00001 -0.00122 -0.00256 -0.00388 1.07181 D28 -2.06461 0.00000 -0.00108 -0.00243 -0.00362 -2.06823 D29 1.03211 0.00004 -0.00097 -0.00206 -0.00317 1.02894 D30 -0.93235 0.00000 -0.00040 -0.00178 -0.00222 -0.93457 D31 -1.02931 -0.00006 0.00119 0.00229 0.00348 -1.02582 D32 0.95151 0.00001 0.00154 0.00403 0.00563 0.95713 D33 -0.72296 -0.00001 0.00104 0.00185 0.00290 -0.72006 D34 -2.75014 0.00002 0.00058 0.00173 0.00230 -2.74784 D35 1.48746 0.00004 0.00063 0.00140 0.00201 1.48947 D36 0.04822 0.00001 0.00286 0.00586 0.00873 0.05695 D37 2.18514 0.00009 0.00232 0.00535 0.00771 2.19285 D38 -2.09004 0.00004 0.00246 0.00579 0.00827 -2.08177 D39 -2.08640 -0.00004 0.00359 0.00669 0.01027 -2.07613 D40 0.05053 0.00005 0.00304 0.00617 0.00924 0.05977 D41 2.05853 -0.00001 0.00318 0.00661 0.00980 2.06833 D42 2.19036 -0.00002 0.00350 0.00640 0.00988 2.20024 D43 -1.95590 0.00006 0.00296 0.00588 0.00885 -1.94705 D44 0.05210 0.00001 0.00309 0.00632 0.00941 0.06152 D45 -0.56304 0.00003 -0.00057 -0.00145 -0.00205 -0.56509 D46 0.73873 0.00001 -0.00025 -0.00026 -0.00056 0.73818 D47 -1.47257 -0.00003 0.00008 0.00006 0.00013 -1.47244 D48 2.76359 -0.00001 0.00006 -0.00043 -0.00038 2.76321 D49 0.53692 -0.00001 -0.00087 -0.00157 -0.00243 0.53450 D50 1.18405 -0.00006 0.00140 0.00078 0.00224 1.18629 D51 -1.95784 -0.00003 0.00111 0.00093 0.00213 -1.95571 D52 -0.00049 0.00001 -0.00010 -0.00003 -0.00010 -0.00060 D53 3.14133 0.00004 -0.00029 0.00018 -0.00008 3.14126 D54 3.14139 -0.00003 0.00019 -0.00018 0.00000 3.14139 D55 0.00003 0.00001 0.00000 0.00003 0.00002 0.00006 D56 3.11676 -0.00003 0.00071 -0.00039 0.00030 3.11707 D57 -0.02504 -0.00001 0.00050 -0.00027 0.00023 -0.02482 D58 -1.17638 0.00007 -0.00095 0.00013 -0.00081 -1.17719 D59 1.96498 0.00003 -0.00075 -0.00008 -0.00084 1.96414 D60 0.02500 0.00000 -0.00050 0.00023 -0.00027 0.02473 D61 -3.11642 0.00002 -0.00064 0.00038 -0.00025 -3.11667 D62 0.03906 0.00000 -0.00078 0.00040 -0.00038 0.03868 D63 2.06837 -0.00004 -0.00089 0.00028 -0.00058 2.06778 D64 -1.99303 0.00010 -0.00058 0.00048 -0.00007 -1.99310 D65 -0.03904 0.00000 0.00078 -0.00038 0.00040 -0.03865 D66 -2.06826 0.00003 0.00088 -0.00027 0.00061 -2.06765 D67 1.99318 -0.00011 0.00058 -0.00047 0.00008 1.99327 D68 1.57571 0.00000 -0.00037 0.00059 0.00022 1.57593 D69 0.41923 -0.00006 -0.00055 -0.00206 -0.00256 0.41666 D70 -0.43194 0.00006 -0.00025 0.00074 0.00049 -0.43145 D71 -1.58843 0.00000 -0.00043 -0.00190 -0.00229 -1.59071 D72 -2.56971 0.00003 -0.00030 0.00066 0.00035 -2.56937 D73 2.55699 -0.00003 -0.00049 -0.00199 -0.00243 2.55456 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.028415 0.001800 NO RMS Displacement 0.005589 0.001200 NO Predicted change in Energy=-1.553373D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942766 0.733428 1.565050 2 6 0 1.649002 1.422640 0.656818 3 6 0 1.621035 -1.419175 0.638246 4 6 0 0.920426 -0.728085 1.549427 5 1 0 0.362121 1.228091 2.340340 6 1 0 0.312628 -1.221559 2.304581 7 6 0 2.447598 0.772246 -0.433257 8 1 0 2.050838 1.122391 -1.409585 9 1 0 3.490671 1.148780 -0.381956 10 6 0 2.465618 -0.770739 -0.417940 11 1 0 2.136091 -1.147010 -1.408947 12 1 0 3.511646 -1.122725 -0.295142 13 1 0 1.616813 -2.507706 0.615603 14 1 0 1.676627 2.511069 0.656466 15 6 0 -1.325519 -0.673335 -1.447195 16 1 0 -0.888036 -1.449020 -2.035933 17 6 0 -1.331323 0.672115 -1.448313 18 1 0 -0.900283 1.450578 -2.037956 19 8 0 -2.102888 -1.169739 -0.389395 20 8 0 -2.112873 1.163716 -0.391320 21 6 0 -2.598539 -0.004482 0.333708 22 1 0 -3.694638 -0.009296 0.286435 23 1 0 -2.151070 -0.001599 1.336736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341145 0.000000 3 C 2.439819 2.842014 0.000000 4 C 1.461767 2.439917 1.341160 0.000000 5 H 1.087619 2.127948 3.389691 2.182629 0.000000 6 H 2.183106 3.390104 2.127828 1.087746 2.450410 7 C 2.501851 1.499677 2.575588 2.917924 3.499978 8 H 3.198057 2.126415 3.292097 3.668494 4.113986 9 H 3.233446 2.132087 3.336277 3.722771 4.147893 10 C 2.917850 2.575438 1.499773 2.501994 4.003515 11 H 3.715472 3.332828 2.128463 3.225728 4.779668 12 H 3.674883 3.294625 2.129203 3.205089 4.731977 13 H 3.443943 3.930695 1.088775 2.126978 4.301762 14 H 2.126989 1.088780 3.930680 3.444029 2.491865 15 C 4.024639 4.203303 3.686125 3.745266 4.561685 16 H 4.591513 4.683364 3.667091 4.079839 5.280300 17 C 3.775659 3.725211 4.176558 4.002172 4.186974 18 H 4.110084 3.709642 4.664180 4.575027 4.562087 19 O 4.088755 4.678854 3.871158 3.618635 4.390594 20 O 3.653692 3.913737 4.655470 4.067716 3.686693 21 C 3.821198 4.492514 4.460818 3.792715 3.783030 22 H 4.867445 5.544558 5.510709 4.838453 4.712425 23 H 3.188137 4.114766 4.089766 3.163402 2.972455 6 7 8 9 10 6 H 0.000000 7 C 4.003637 0.000000 8 H 4.723399 1.110512 0.000000 9 H 4.789149 1.110140 1.769134 0.000000 10 C 3.500104 1.543167 2.177003 2.176369 0.000000 11 H 4.137736 2.175443 2.271002 2.856615 1.110073 12 H 4.123353 2.177657 2.901118 2.273260 1.110472 13 H 2.491530 3.542372 4.179398 4.228045 2.192199 14 H 4.302242 2.192122 2.517346 2.494978 3.542192 15 C 4.130362 4.165836 3.824374 5.258377 3.929577 16 H 4.509255 4.316137 3.954927 5.353249 3.784833 17 C 4.513622 3.914155 3.412223 4.961447 4.190496 18 H 5.241096 3.774056 3.035074 4.702542 4.346032 19 O 3.618689 4.947742 4.852637 6.055038 4.585986 20 O 4.340561 4.577434 4.286614 5.603572 4.970454 21 C 3.720283 5.162851 5.091721 6.238643 5.176660 22 H 4.647653 6.233445 6.096532 7.308664 6.246976 23 H 2.914590 4.987931 5.144091 6.008870 4.998428 11 12 13 14 15 11 H 0.000000 12 H 1.770115 0.000000 13 H 2.493982 2.517543 0.000000 14 H 4.225942 4.180588 5.019299 0.000000 15 C 3.494077 4.992729 4.034522 4.855790 0.000000 16 H 3.103169 4.742786 3.798121 5.432201 1.067563 17 C 3.915829 5.292032 4.802344 4.106046 1.345462 18 H 4.045081 5.396703 5.389356 3.876212 2.245179 19 O 4.359924 5.615522 4.078768 5.378374 1.403445 20 O 4.942541 6.072255 5.329521 4.156143 2.260432 21 C 5.172903 6.243418 4.910681 4.970836 2.289007 22 H 6.177873 7.314950 5.878939 5.944717 3.009841 23 H 5.218284 5.998858 4.582308 4.628988 2.980442 16 17 18 19 20 16 H 0.000000 17 C 2.245220 0.000000 18 H 2.899624 1.067464 0.000000 19 O 2.065175 2.260319 3.321155 0.000000 20 O 3.321350 1.403469 2.064963 2.333477 0.000000 21 C 3.260016 2.288933 3.259763 1.458208 1.458157 22 H 3.917041 3.009806 3.916943 2.082557 2.082617 23 H 3.881388 2.980331 3.880957 2.084802 2.084609 21 22 23 21 C 0.000000 22 H 1.097129 0.000000 23 H 1.098318 1.867028 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 1.196873 0.761247 1.348412 2 6 0 1.718243 1.425571 0.306531 3 6 0 1.679586 -1.415710 0.358179 4 6 0 1.168021 -0.700068 1.370537 5 1 0 0.776540 1.276717 2.208950 6 1 0 0.714525 -1.172725 2.238942 7 6 0 2.291885 0.746035 -0.901027 8 1 0 1.716685 1.077602 -1.791220 9 1 0 3.326529 1.116301 -1.058593 10 6 0 2.308347 -0.796339 -0.854405 11 1 0 1.794374 -1.191787 -1.755357 12 1 0 3.357601 -1.152866 -0.925833 13 1 0 1.668181 -2.504420 0.361483 14 1 0 1.748221 2.513515 0.276192 15 6 0 -1.609376 -0.694888 -1.142042 16 1 0 -1.294644 -1.486245 -1.785774 17 6 0 -1.611662 0.650226 -1.172581 18 1 0 -1.299243 1.412636 -1.851258 19 8 0 -2.171444 -1.162701 0.055826 20 8 0 -2.175328 1.170171 0.002861 21 6 0 -2.516525 0.021457 0.833682 22 1 0 -3.601445 0.023271 0.996895 23 1 0 -1.885495 0.043052 1.732368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7419547 0.7119079 0.6922969 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.5822391610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001827 0.000674 0.000192 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.562956337236E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9985 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 -0.000059942 0.000055099 -0.000050677 2 6 0.000014969 -0.000014565 0.000028258 3 6 0.000002809 0.000062982 0.000040178 4 6 0.000028346 -0.000126097 -0.000029038 5 1 0.000088501 0.000020987 0.000132619 6 1 0.000044015 0.000041011 0.000041876 7 6 -0.000237401 -0.000090998 0.000002147 8 1 0.000130007 0.000026148 -0.000067182 9 1 0.000082059 0.000017495 0.000008863 10 6 -0.000409440 0.000085777 0.000052781 11 1 0.000366938 -0.000068226 -0.000148929 12 1 0.000089233 -0.000016059 0.000043973 13 1 -0.000068918 0.000004048 -0.000054269 14 1 -0.000046530 -0.000004227 -0.000038532 15 6 -0.000134817 -0.000002032 -0.000011210 16 1 0.000086852 0.000040961 0.000110289 17 6 -0.000095709 0.000005901 0.000022797 18 1 0.000085309 -0.000014655 0.000058594 19 8 0.000016751 -0.000064789 -0.000063169 20 8 0.000023900 0.000041322 -0.000078409 21 6 -0.000297303 0.000006270 0.000299195 22 1 0.000020562 0.000003171 -0.000088451 23 1 0.000269807 -0.000009526 -0.000211703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409440 RMS 0.000114246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188136 RMS 0.000044788 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 DE= -2.73D-06 DEPred=-1.55D-06 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 6.70D-02 DXNew= 8.3306D-01 2.0095D-01 Trust test= 1.76D+00 RLast= 6.70D-02 DXMaxT set to 4.95D-01 ITU= 1 1 1 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00052 0.00499 0.00590 0.00936 Eigenvalues --- 0.01052 0.01337 0.01505 0.01584 0.01709 Eigenvalues --- 0.01755 0.01980 0.02038 0.02335 0.02387 Eigenvalues --- 0.03153 0.03461 0.03677 0.04985 0.05087 Eigenvalues --- 0.05391 0.05522 0.06072 0.06981 0.07493 Eigenvalues --- 0.07866 0.08110 0.08893 0.09319 0.10965 Eigenvalues --- 0.11603 0.13011 0.14697 0.16000 0.16036 Eigenvalues --- 0.17982 0.18385 0.20835 0.21062 0.22165 Eigenvalues --- 0.27215 0.28900 0.30581 0.31495 0.31982 Eigenvalues --- 0.32028 0.32498 0.32750 0.32938 0.33288 Eigenvalues --- 0.34145 0.34647 0.34951 0.35004 0.35070 Eigenvalues --- 0.35888 0.36724 0.37147 0.41299 0.43726 Eigenvalues --- 0.51741 0.52253 0.57271 Eigenvalue 1 is 3.95D-05 Eigenvector: R18 R15 R11 D39 D42 1 -0.62836 -0.35368 0.34861 -0.14329 -0.13909 D41 D44 D40 D43 D11 1 -0.13893 -0.13473 -0.13162 -0.12742 0.12606 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.14441164D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.31264 -3.59776 0.23459 1.16382 -1.11328 Iteration 1 RMS(Cart)= 0.03181778 RMS(Int)= 0.00302862 Iteration 2 RMS(Cart)= 0.00297406 RMS(Int)= 0.00025700 Iteration 3 RMS(Cart)= 0.00000376 RMS(Int)= 0.00025698 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53440 -0.00003 -0.00012 -0.00022 -0.00038 2.53402 R2 2.76234 0.00003 0.00066 0.00031 0.00090 2.76324 R3 2.05530 0.00001 -0.00027 -0.00019 -0.00066 2.05464 R4 2.83398 0.00000 0.00034 0.00005 0.00034 2.83432 R5 2.05750 -0.00001 -0.00006 -0.00008 -0.00015 2.05735 R6 2.53443 -0.00005 -0.00013 -0.00023 0.00006 2.53449 R7 2.83416 -0.00001 0.00038 0.00004 0.00082 2.83498 R8 2.05749 0.00000 -0.00005 -0.00006 -0.00011 2.05737 R9 2.05554 -0.00004 -0.00013 -0.00016 0.00019 2.05573 R10 5.61713 0.00001 -0.04315 -0.01177 -0.05482 5.56230 R11 5.50778 -0.00001 -0.10622 -0.05307 -0.15911 5.34867 R12 2.09856 -0.00001 0.00066 0.00022 0.00088 2.09944 R13 2.09786 0.00008 -0.00089 -0.00036 -0.00126 2.09660 R14 2.91616 -0.00003 0.00028 -0.00009 0.00022 2.91638 R15 5.73546 0.00000 0.06821 0.05474 0.12290 5.85836 R16 2.09773 0.00001 0.00022 -0.00007 0.00032 2.09806 R17 2.09849 0.00009 -0.00051 -0.00009 -0.00060 2.09789 R18 5.86414 0.00003 0.13762 0.10088 0.23829 6.10243 R19 2.01740 -0.00001 0.00021 0.00017 0.00007 2.01748 R20 2.54256 -0.00002 0.00008 0.00005 0.00008 2.54264 R21 2.65213 -0.00002 -0.00016 -0.00016 -0.00066 2.65147 R22 2.01721 0.00001 0.00012 0.00009 0.00016 2.01737 R23 2.65217 -0.00004 -0.00014 -0.00018 -0.00034 2.65183 R24 2.75561 0.00006 0.00037 0.00035 0.00045 2.75606 R25 2.75552 0.00006 0.00032 0.00029 0.00060 2.75612 R26 2.07327 -0.00002 -0.00023 -0.00020 -0.00044 2.07283 R27 2.07552 -0.00005 0.00004 -0.00019 -0.00024 2.07528 A1 2.11136 -0.00002 0.00015 0.00005 0.00026 2.11162 A2 2.12956 0.00002 0.00144 0.00100 0.00296 2.13252 A3 2.04226 0.00000 -0.00159 -0.00106 -0.00323 2.03903 A4 2.15291 0.00000 -0.00062 -0.00041 -0.00136 2.15154 A5 2.12623 0.00000 0.00049 0.00032 0.00097 2.12720 A6 2.00403 0.00000 0.00010 0.00008 0.00034 2.00436 A7 2.15297 0.00002 -0.00046 -0.00032 -0.00100 2.15197 A8 2.12619 -0.00001 0.00040 0.00025 0.00075 2.12695 A9 2.00402 -0.00001 0.00006 0.00007 0.00024 2.00426 A10 2.11120 0.00001 0.00010 0.00004 -0.00005 2.11115 A11 2.04284 -0.00004 -0.00127 -0.00089 -0.00262 2.04022 A12 2.12915 0.00003 0.00118 0.00085 0.00266 2.13181 A13 1.59335 -0.00005 0.01463 0.00737 0.02182 1.61517 A14 1.62272 -0.00001 0.03164 0.01860 0.05056 1.67328 A15 1.88814 0.00004 -0.00381 -0.00152 -0.00518 1.88296 A16 1.89616 -0.00003 0.00307 0.00135 0.00445 1.90061 A17 2.01822 0.00002 -0.00026 -0.00020 -0.00083 2.01739 A18 1.84354 -0.00002 0.00118 0.00040 0.00150 1.84504 A19 1.90515 0.00000 -0.00067 -0.00003 -0.00053 1.90462 A20 1.90467 -0.00001 0.00061 0.00004 0.00077 1.90544 A21 2.16942 -0.00010 0.00886 0.00446 0.01331 2.18274 A22 2.01830 -0.00002 -0.00023 -0.00020 -0.00091 2.01739 A23 1.89123 0.00009 -0.00198 -0.00021 -0.00190 1.88932 A24 1.89182 -0.00002 0.00071 -0.00020 0.00068 1.89250 A25 1.90349 0.00001 -0.00155 -0.00061 -0.00189 1.90160 A26 1.90607 0.00000 0.00141 0.00056 0.00201 1.90808 A27 1.84513 -0.00006 0.00183 0.00074 0.00230 1.84743 A28 2.09746 -0.00019 -0.03030 -0.02148 -0.05108 2.04638 A29 2.38605 -0.00005 -0.00067 -0.00034 -0.00089 2.38516 A30 1.96670 0.00001 0.00066 0.00030 0.00069 1.96740 A31 1.93044 0.00004 0.00002 0.00004 0.00020 1.93063 A32 1.78976 0.00012 0.00171 0.00103 0.00209 1.79185 A33 2.38616 -0.00004 -0.00063 -0.00030 -0.00106 2.38509 A34 1.93056 0.00002 0.00009 0.00009 0.00014 1.93070 A35 1.96647 0.00002 0.00054 0.00021 0.00092 1.96739 A36 1.77155 0.00007 -0.00790 -0.00533 -0.01349 1.75807 A37 1.85395 -0.00004 0.00014 0.00005 0.00008 1.85403 A38 1.85389 -0.00003 0.00011 0.00005 -0.00006 1.85383 A39 1.85503 0.00001 -0.00019 -0.00015 -0.00016 1.85487 A40 1.89095 -0.00001 -0.00027 -0.00021 -0.00060 1.89035 A41 1.89281 -0.00007 -0.00006 -0.00041 -0.00061 1.89221 A42 1.89109 -0.00002 -0.00023 -0.00020 -0.00035 1.89074 A43 1.89261 -0.00004 -0.00009 -0.00035 -0.00065 1.89195 A44 2.03352 0.00013 0.00077 0.00121 0.00218 2.03570 A45 0.85840 -0.00001 0.01107 0.00451 0.01540 0.87380 A46 2.28351 0.00008 -0.00305 -0.00021 -0.00283 2.28068 A47 2.27384 0.00006 -0.00864 -0.00397 -0.01295 2.26089 D1 0.00918 -0.00004 0.01019 0.00359 0.01371 0.02289 D2 -3.13998 -0.00001 0.00549 0.00128 0.00681 -3.13317 D3 -3.12970 -0.00008 0.01133 0.00444 0.01565 -3.11405 D4 0.00432 -0.00004 0.00663 0.00214 0.00875 0.01308 D5 0.01692 0.00001 0.00935 0.00616 0.01551 0.03243 D6 -3.12314 -0.00002 0.00986 0.00661 0.01635 -3.10678 D7 -3.12725 0.00005 0.00827 0.00534 0.01368 -3.11357 D8 0.01588 0.00002 0.00878 0.00580 0.01452 0.03040 D9 2.08539 0.00000 0.02410 0.01281 0.03703 2.12242 D10 -1.05359 -0.00003 0.02520 0.01363 0.03889 -1.01470 D11 2.09573 0.00007 -0.03451 -0.01850 -0.05284 2.04289 D12 -2.19416 0.00005 -0.03352 -0.01812 -0.05151 -2.24567 D13 -0.04638 0.00002 -0.03047 -0.01714 -0.04755 -0.09393 D14 -1.03878 0.00004 -0.03011 -0.01634 -0.04639 -1.08517 D15 0.95451 0.00002 -0.02912 -0.01596 -0.04505 0.90946 D16 3.10229 0.00000 -0.02607 -0.01497 -0.04110 3.06120 D17 -0.00117 0.00003 -0.00578 -0.00065 -0.00637 -0.00754 D18 3.13881 0.00006 -0.00633 -0.00113 -0.00726 3.13155 D19 3.13840 0.00000 -0.00641 -0.00187 -0.00839 3.13001 D20 -0.00480 0.00003 -0.00696 -0.00235 -0.00928 -0.01408 D21 -0.03653 -0.00004 -0.01528 -0.01311 -0.02843 -0.06496 D22 -2.17893 -0.00010 -0.01153 -0.01201 -0.02383 -2.20277 D23 2.10973 -0.00006 -0.01302 -0.01267 -0.02590 2.08383 D24 3.10695 -0.00001 -0.01469 -0.01196 -0.02654 3.08041 D25 0.96455 -0.00008 -0.01094 -0.01086 -0.02194 0.94261 D26 -1.02997 -0.00004 -0.01243 -0.01152 -0.02401 -1.05398 D27 1.07181 0.00002 -0.01451 -0.00673 -0.02200 1.04981 D28 -2.06823 -0.00001 -0.01399 -0.00627 -0.02115 -2.08937 D29 1.02894 0.00002 -0.01202 -0.00639 -0.01936 1.00958 D30 -0.93457 -0.00001 -0.00768 -0.00339 -0.01135 -0.94592 D31 -1.02582 -0.00005 0.01326 0.00708 0.02035 -1.00547 D32 0.95713 0.00002 0.01997 0.01153 0.03185 0.98898 D33 -0.72006 0.00000 0.01068 0.00608 0.01680 -0.70326 D34 -2.74784 0.00002 0.00834 0.00503 0.01337 -2.73447 D35 1.48947 0.00004 0.00732 0.00478 0.01193 1.50140 D36 0.05695 0.00001 0.03143 0.02078 0.05224 0.10918 D37 2.19285 0.00012 0.02744 0.01988 0.04760 2.24045 D38 -2.08177 0.00005 0.02955 0.02074 0.05041 -2.03137 D39 -2.07613 -0.00006 0.03717 0.02294 0.06005 -2.01608 D40 0.05977 0.00005 0.03318 0.02205 0.05542 0.11519 D41 2.06833 -0.00002 0.03529 0.02291 0.05822 2.12656 D42 2.20024 -0.00003 0.03580 0.02246 0.05814 2.25838 D43 -1.94705 0.00008 0.03180 0.02156 0.05351 -1.89354 D44 0.06152 0.00001 0.03391 0.02242 0.05631 0.11783 D45 -0.56509 0.00002 -0.00730 -0.00427 -0.01183 -0.57692 D46 0.73818 0.00000 -0.00224 -0.00063 -0.00324 0.73493 D47 -1.47244 -0.00004 0.00043 0.00016 0.00044 -1.47200 D48 2.76321 -0.00001 -0.00143 -0.00059 -0.00220 2.76101 D49 0.53450 0.00000 -0.00879 -0.00611 -0.01486 0.51963 D50 1.18629 -0.00007 0.00923 0.00638 0.01611 1.20239 D51 -1.95571 -0.00003 0.00851 0.00574 0.01500 -1.94070 D52 -0.00060 0.00001 -0.00041 -0.00005 -0.00031 -0.00091 D53 3.14126 0.00004 -0.00063 -0.00056 -0.00097 3.14028 D54 3.14139 -0.00003 0.00029 0.00058 0.00078 -3.14102 D55 0.00006 0.00001 0.00008 0.00007 0.00012 0.00017 D56 3.11707 -0.00003 0.00226 0.00156 0.00363 3.12070 D57 -0.02482 -0.00001 0.00173 0.00109 0.00282 -0.02199 D58 -1.17719 0.00007 -0.00412 -0.00322 -0.00734 -1.18453 D59 1.96414 0.00003 -0.00390 -0.00270 -0.00667 1.95747 D60 0.02473 0.00000 -0.00186 -0.00121 -0.00301 0.02172 D61 -3.11667 0.00002 -0.00202 -0.00159 -0.00350 -3.12017 D62 0.03868 0.00001 -0.00278 -0.00178 -0.00452 0.03416 D63 2.06778 -0.00002 -0.00328 -0.00220 -0.00530 2.06248 D64 -1.99310 0.00008 -0.00255 -0.00110 -0.00338 -1.99648 D65 -0.03865 0.00000 0.00283 0.00182 0.00459 -0.03406 D66 -2.06765 0.00002 0.00336 0.00224 0.00553 -2.06212 D67 1.99327 -0.00009 0.00261 0.00110 0.00348 1.99675 D68 1.57593 0.00001 0.00067 -0.00067 0.00003 1.57596 D69 0.41666 -0.00005 -0.00854 -0.00474 -0.01290 0.40376 D70 -0.43145 0.00005 0.00098 -0.00010 0.00088 -0.43057 D71 -1.59071 -0.00001 -0.00824 -0.00417 -0.01206 -1.60277 D72 -2.56937 0.00003 0.00080 -0.00042 0.00031 -2.56906 D73 2.55456 -0.00003 -0.00841 -0.00449 -0.01263 2.54193 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.172643 0.001800 NO RMS Displacement 0.033222 0.001200 NO Predicted change in Energy=-1.074558D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.939439 0.737064 1.541853 2 6 0 1.676846 1.424611 0.657747 3 6 0 1.621416 -1.417442 0.621117 4 6 0 0.895960 -0.724209 1.511028 5 1 0 0.345642 1.229594 2.307996 6 1 0 0.250315 -1.212767 2.237568 7 6 0 2.477482 0.772246 -0.429898 8 1 0 2.065681 1.108682 -1.405347 9 1 0 3.516532 1.159458 -0.392786 10 6 0 2.510072 -0.770398 -0.399787 11 1 0 2.227449 -1.156686 -1.401559 12 1 0 3.551745 -1.112527 -0.225701 13 1 0 1.608369 -2.505689 0.591994 14 1 0 1.725880 2.512112 0.672282 15 6 0 -1.356586 -0.674288 -1.443035 16 1 0 -0.924942 -1.448214 -2.038433 17 6 0 -1.367920 0.671168 -1.445477 18 1 0 -0.948811 1.450011 -2.043315 19 8 0 -2.115896 -1.172822 -0.373646 20 8 0 -2.135456 1.160874 -0.377628 21 6 0 -2.609045 -0.008798 0.353623 22 1 0 -3.705273 -0.018307 0.316534 23 1 0 -2.150187 -0.003089 1.351339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340945 0.000000 3 C 2.440235 2.842830 0.000000 4 C 1.462245 2.440348 1.341194 0.000000 5 H 1.087269 2.129191 3.388209 2.180677 0.000000 6 H 2.181914 3.389187 2.129490 1.087845 2.445234 7 C 2.500923 1.499857 2.575309 2.916811 3.499996 8 H 3.176871 2.123055 3.268827 3.637716 4.094150 9 H 3.250023 2.135034 3.355574 3.747013 4.165775 10 C 2.917070 2.575016 1.500207 2.501741 4.002101 11 H 3.729468 3.347686 2.127554 3.231573 4.795448 12 H 3.656416 3.276095 2.129846 3.196907 4.710015 13 H 3.444582 3.931446 1.088715 2.127398 4.300172 14 H 2.127307 1.088703 3.931275 3.444711 2.495089 15 C 4.021592 4.245041 3.698850 3.715231 4.537905 16 H 4.590186 4.721420 3.682131 4.054447 5.260844 17 C 3.775234 3.776483 4.191567 3.976575 4.163735 18 H 4.114270 3.767022 4.682686 4.556728 4.545118 19 O 4.080671 4.711191 3.875164 3.581135 4.361419 20 O 3.649521 3.959192 4.664686 4.038569 3.656931 21 C 3.815749 4.529460 4.466836 3.759848 3.752780 22 H 4.862648 5.582620 5.515792 4.805877 4.683278 23 H 3.182753 4.143136 4.093728 3.134410 2.943444 6 7 8 9 10 6 H 0.000000 7 C 4.001991 0.000000 8 H 4.685671 1.110977 0.000000 9 H 4.818131 1.109475 1.769980 0.000000 10 C 3.501119 1.543282 2.177056 2.176547 0.000000 11 H 4.141914 2.174263 2.271140 2.836174 1.110243 12 H 4.120338 2.179015 2.921253 2.278393 1.110153 13 H 2.494769 3.541819 4.154778 4.247844 2.192700 14 H 4.301410 2.192451 2.530143 2.484044 3.541067 15 C 4.052028 4.221254 3.859056 5.311584 4.006076 16 H 4.440816 4.369704 3.985265 5.406922 3.865736 17 C 4.442152 3.978534 3.461595 5.020404 4.267365 18 H 5.182109 3.847332 3.100108 4.769482 4.426655 19 O 3.524059 4.988545 4.873936 6.096240 4.643513 20 O 4.262080 4.629575 4.325330 5.652009 5.031027 21 C 3.629701 5.205448 5.118182 6.280496 5.230011 22 H 4.556729 6.277627 6.126899 7.351512 6.301529 23 H 2.830395 5.018892 5.158381 6.041953 5.037184 11 12 13 14 15 11 H 0.000000 12 H 1.771538 0.000000 13 H 2.485422 2.527100 0.000000 14 H 4.244109 4.156701 5.019819 0.000000 15 C 3.616592 5.075989 4.035633 4.912159 0.000000 16 H 3.229268 4.841426 3.801982 5.482609 1.067602 17 C 4.033567 5.373316 4.806455 4.176789 1.345507 18 H 4.158768 5.488654 5.397369 3.956829 2.244831 19 O 4.463353 5.669892 4.071750 5.425121 1.403097 20 O 5.045242 6.126638 5.329173 4.223514 2.260432 21 C 5.271621 6.285631 4.906921 5.024748 2.288998 22 H 6.280521 7.359052 5.873478 6.002249 3.007113 23 H 5.298390 6.019131 4.578904 4.670251 2.981415 16 17 18 19 20 16 H 0.000000 17 C 2.244907 0.000000 18 H 2.898327 1.067548 0.000000 19 O 2.065364 2.260219 3.321014 0.000000 20 O 3.321288 1.403291 2.065488 2.333781 0.000000 21 C 3.260375 2.288996 3.260339 1.458447 1.458473 22 H 3.914172 3.007205 3.914451 2.082155 2.082463 23 H 3.883318 2.981399 3.883101 2.084471 2.084311 21 22 23 21 C 0.000000 22 H 1.096897 0.000000 23 H 1.098189 1.867978 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 1.181162 0.788289 1.320858 2 6 0 1.749185 1.429435 0.289153 3 6 0 1.673020 -1.410777 0.384414 4 6 0 1.125092 -0.672334 1.360774 5 1 0 0.739139 1.319439 2.160292 6 1 0 0.619708 -1.122318 2.212541 7 6 0 2.335311 0.722749 -0.896858 8 1 0 1.754831 1.024233 -1.794867 9 1 0 3.365824 1.097682 -1.065390 10 6 0 2.364689 -0.817658 -0.807403 11 1 0 1.902634 -1.240981 -1.723887 12 1 0 3.418831 -1.165815 -0.810735 13 1 0 1.649154 -2.499043 0.404575 14 1 0 1.805783 2.515893 0.248164 15 6 0 -1.626628 -0.714360 -1.135066 16 1 0 -1.314501 -1.517551 -1.765332 17 6 0 -1.631116 0.629901 -1.192783 18 1 0 -1.323563 1.378106 -1.889389 19 8 0 -2.181511 -1.158791 0.074590 20 8 0 -2.189151 1.172839 -0.025290 21 6 0 -2.528086 0.040337 0.828939 22 1 0 -3.612827 0.043499 0.991761 23 1 0 -1.895482 0.080986 1.725700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7562617 0.7041530 0.6828062 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.1507746074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.009890 0.003363 0.001058 Ang= 1.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.563086370977E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9985 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 -0.000326657 -0.000410416 -0.000105191 2 6 0.000130835 0.000034977 -0.000007718 3 6 0.000003254 0.000235764 0.000144211 4 6 -0.000028330 0.000079040 -0.000175784 5 1 0.000305997 0.000370778 0.000322567 6 1 0.000320247 -0.000201048 0.000004126 7 6 -0.000478175 -0.000201428 0.000028715 8 1 0.000281857 0.000020981 -0.000127020 9 1 0.000140146 0.000018947 0.000006704 10 6 -0.000824153 0.000090119 0.000094339 11 1 0.000704228 -0.000072096 -0.000167482 12 1 0.000122890 -0.000010055 0.000109823 13 1 -0.000163640 0.000035206 -0.000102497 14 1 -0.000123561 -0.000006557 -0.000060020 15 6 -0.000062409 0.000100564 -0.000201967 16 1 0.000116814 -0.000003104 0.000160848 17 6 -0.000021334 -0.000049501 -0.000101203 18 1 0.000072086 0.000019265 0.000139337 19 8 -0.000146221 -0.000095228 0.000096625 20 8 -0.000096882 -0.000024863 0.000010741 21 6 0.000003924 0.000052590 0.000043554 22 1 -0.000089203 0.000017522 0.000038698 23 1 0.000158289 -0.000001457 -0.000151407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824153 RMS 0.000202811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286426 RMS 0.000089617 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -1.30D-05 DEPred=-1.07D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-01 DXNew= 8.3306D-01 1.2030D+00 Trust test= 1.21D+00 RLast= 4.01D-01 DXMaxT set to 8.33D-01 ITU= 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00054 0.00503 0.00578 0.00952 Eigenvalues --- 0.01066 0.01343 0.01474 0.01587 0.01708 Eigenvalues --- 0.01773 0.01985 0.02134 0.02330 0.02378 Eigenvalues --- 0.03153 0.03431 0.03644 0.04963 0.05089 Eigenvalues --- 0.05374 0.05518 0.05829 0.06987 0.07479 Eigenvalues --- 0.07881 0.08076 0.08886 0.09322 0.11389 Eigenvalues --- 0.12090 0.14493 0.15802 0.15999 0.17069 Eigenvalues --- 0.17955 0.19008 0.20792 0.21999 0.22182 Eigenvalues --- 0.27278 0.29231 0.30673 0.31644 0.31975 Eigenvalues --- 0.32025 0.32500 0.32738 0.33048 0.34031 Eigenvalues --- 0.34159 0.34663 0.34955 0.35002 0.35118 Eigenvalues --- 0.36270 0.36752 0.39280 0.41347 0.44349 Eigenvalues --- 0.51833 0.53014 0.57592 Eigenvalue 1 is 1.98D-05 Eigenvector: R18 R11 R15 D39 D41 1 -0.62188 0.35379 -0.34211 -0.14600 -0.14263 D42 D44 D40 D43 D11 1 -0.14102 -0.13765 -0.13556 -0.13058 0.12719 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.48406761D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15409 0.00000 0.18038 0.00000 -0.33447 Iteration 1 RMS(Cart)= 0.02840486 RMS(Int)= 0.00101509 Iteration 2 RMS(Cart)= 0.00093477 RMS(Int)= 0.00028683 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00028683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53402 0.00003 -0.00010 -0.00009 -0.00024 2.53378 R2 2.76324 -0.00012 0.00018 0.00082 0.00094 2.76419 R3 2.05464 0.00012 -0.00017 -0.00017 -0.00057 2.05407 R4 2.83432 -0.00002 0.00008 0.00032 0.00035 2.83467 R5 2.05735 -0.00001 -0.00004 -0.00008 -0.00012 2.05723 R6 2.53449 -0.00026 -0.00002 -0.00040 0.00007 2.53456 R7 2.83498 -0.00013 0.00019 0.00010 0.00075 2.83573 R8 2.05737 -0.00003 -0.00004 -0.00010 -0.00014 2.05723 R9 2.05573 -0.00013 0.00001 -0.00031 0.00027 2.05599 R10 5.56230 0.00006 -0.01728 -0.02277 -0.03996 5.52235 R11 5.34867 0.00006 -0.05140 -0.07791 -0.12908 5.21959 R12 2.09944 -0.00003 0.00030 0.00041 0.00071 2.10016 R13 2.09660 0.00014 -0.00050 -0.00051 -0.00101 2.09559 R14 2.91638 -0.00013 0.00011 -0.00001 0.00012 2.91650 R15 5.85836 0.00000 0.04608 0.06550 0.11152 5.96988 R16 2.09806 -0.00005 0.00009 -0.00004 0.00024 2.09830 R17 2.09789 0.00014 -0.00030 -0.00017 -0.00047 2.09742 R18 6.10243 0.00003 0.08340 0.12863 0.21177 6.31420 R19 2.01748 0.00001 0.00005 0.00029 -0.00001 2.01747 R20 2.54264 -0.00004 0.00002 0.00013 0.00011 2.54275 R21 2.65147 0.00015 -0.00010 -0.00008 -0.00057 2.65090 R22 2.01737 -0.00002 0.00004 0.00013 0.00011 2.01748 R23 2.65183 0.00005 -0.00004 -0.00018 -0.00024 2.65160 R24 2.75606 0.00001 0.00002 0.00068 0.00040 2.75647 R25 2.75612 -0.00003 0.00004 0.00054 0.00058 2.75669 R26 2.07283 0.00009 -0.00001 -0.00037 -0.00038 2.07246 R27 2.07528 0.00001 -0.00005 -0.00014 -0.00027 2.07501 A1 2.11162 -0.00008 0.00008 -0.00006 0.00010 2.11172 A2 2.13252 -0.00010 0.00064 0.00158 0.00276 2.13528 A3 2.03903 0.00018 -0.00072 -0.00152 -0.00286 2.03617 A4 2.15154 0.00000 -0.00033 -0.00095 -0.00165 2.14990 A5 2.12720 -0.00003 0.00024 0.00061 0.00102 2.12821 A6 2.00436 0.00003 0.00008 0.00030 0.00056 2.00492 A7 2.15197 0.00009 -0.00025 -0.00062 -0.00111 2.15086 A8 2.12695 -0.00007 0.00019 0.00043 0.00074 2.12769 A9 2.00426 -0.00002 0.00006 0.00018 0.00036 2.00462 A10 2.11115 0.00004 0.00001 0.00008 -0.00013 2.11102 A11 2.04022 0.00007 -0.00053 -0.00128 -0.00232 2.03790 A12 2.13181 -0.00011 0.00052 0.00120 0.00245 2.13426 A13 1.61517 -0.00023 0.00774 0.01040 0.01789 1.63306 A14 1.67328 -0.00013 0.01700 0.02608 0.04343 1.71670 A15 1.88296 0.00011 -0.00191 -0.00233 -0.00407 1.87889 A16 1.90061 -0.00006 0.00159 0.00221 0.00383 1.90444 A17 2.01739 -0.00001 -0.00020 -0.00065 -0.00128 2.01611 A18 1.84504 -0.00005 0.00058 0.00073 0.00121 1.84625 A19 1.90462 0.00002 -0.00032 -0.00008 -0.00020 1.90442 A20 1.90544 -0.00001 0.00034 0.00022 0.00068 1.90612 A21 2.18274 -0.00019 0.00493 0.00628 0.01121 2.19395 A22 2.01739 -0.00004 -0.00021 -0.00056 -0.00132 2.01607 A23 1.88932 0.00019 -0.00091 -0.00039 -0.00097 1.88835 A24 1.89250 -0.00004 0.00033 -0.00007 0.00046 1.89296 A25 1.90160 0.00002 -0.00078 -0.00082 -0.00131 1.90029 A26 1.90808 0.00000 0.00075 0.00091 0.00170 1.90978 A27 1.84743 -0.00013 0.00093 0.00107 0.00169 1.84913 A28 2.04638 -0.00029 -0.01610 -0.02850 -0.04383 2.00255 A29 2.38516 0.00000 -0.00015 -0.00071 -0.00072 2.38443 A30 1.96740 0.00001 0.00013 0.00072 0.00056 1.96796 A31 1.93063 0.00000 0.00001 -0.00001 0.00016 1.93079 A32 1.79185 0.00009 -0.00059 0.00254 0.00119 1.79304 A33 2.38509 -0.00001 -0.00016 -0.00067 -0.00099 2.38411 A34 1.93070 0.00000 0.00002 0.00012 0.00010 1.93080 A35 1.96739 0.00001 0.00014 0.00055 0.00089 1.96828 A36 1.75807 0.00004 -0.00572 -0.00595 -0.01198 1.74609 A37 1.85403 -0.00003 0.00008 0.00014 0.00011 1.85414 A38 1.85383 0.00002 0.00004 0.00015 -0.00004 1.85379 A39 1.85487 0.00002 0.00000 -0.00039 -0.00019 1.85468 A40 1.89035 0.00001 -0.00013 -0.00012 -0.00038 1.88997 A41 1.89221 -0.00004 0.00021 -0.00092 -0.00082 1.89139 A42 1.89074 0.00000 -0.00006 -0.00020 -0.00016 1.89058 A43 1.89195 0.00000 0.00017 -0.00066 -0.00073 1.89122 A44 2.03570 0.00000 -0.00019 0.00208 0.00211 2.03781 A45 0.87380 0.00006 0.00510 0.00731 0.01216 0.88596 A46 2.28068 0.00006 -0.00228 0.00037 -0.00139 2.27929 A47 2.26089 -0.00003 -0.00540 -0.00536 -0.01106 2.24983 D1 0.02289 -0.00008 0.00519 0.00567 0.01078 0.03367 D2 -3.13317 0.00000 0.00276 0.00250 0.00531 -3.12786 D3 -3.11405 -0.00021 0.00551 0.00696 0.01233 -3.10172 D4 0.01308 -0.00013 0.00308 0.00379 0.00686 0.01994 D5 0.03243 0.00003 0.00505 0.00842 0.01347 0.04591 D6 -3.10678 -0.00008 0.00504 0.00900 0.01389 -3.09289 D7 -3.11357 0.00015 0.00475 0.00720 0.01202 -3.10155 D8 0.03040 0.00004 0.00474 0.00778 0.01244 0.04284 D9 2.12242 0.00006 0.01281 0.01840 0.03131 2.15373 D10 -1.01470 -0.00006 0.01312 0.01964 0.03279 -0.98191 D11 2.04289 0.00016 -0.01820 -0.02651 -0.04453 1.99836 D12 -2.24567 0.00012 -0.01770 -0.02574 -0.04330 -2.28897 D13 -0.09393 0.00005 -0.01615 -0.02417 -0.04026 -0.13419 D14 -1.08517 0.00008 -0.01594 -0.02355 -0.03941 -1.12458 D15 0.90946 0.00005 -0.01544 -0.02278 -0.03818 0.87127 D16 3.06120 -0.00002 -0.01388 -0.02120 -0.03515 3.02605 D17 -0.00754 0.00006 -0.00281 -0.00164 -0.00439 -0.01193 D18 3.13155 0.00017 -0.00281 -0.00226 -0.00484 3.12671 D19 3.13001 -0.00001 -0.00327 -0.00342 -0.00681 3.12320 D20 -0.01408 0.00010 -0.00327 -0.00404 -0.00726 -0.02135 D21 -0.06496 -0.00009 -0.00853 -0.01721 -0.02579 -0.09076 D22 -2.20277 -0.00023 -0.00664 -0.01545 -0.02241 -2.22518 D23 2.08383 -0.00015 -0.00744 -0.01646 -0.02413 2.05970 D24 3.08041 -0.00002 -0.00810 -0.01555 -0.02353 3.05688 D25 0.94261 -0.00016 -0.00622 -0.01379 -0.02015 0.92246 D26 -1.05398 -0.00008 -0.00701 -0.01480 -0.02187 -1.07585 D27 1.04981 0.00001 -0.00741 -0.01110 -0.01933 1.03048 D28 -2.08937 -0.00009 -0.00742 -0.01051 -0.01890 -2.10828 D29 1.00958 -0.00010 -0.00664 -0.01051 -0.01818 0.99140 D30 -0.94592 -0.00006 -0.00312 -0.00693 -0.01037 -0.95629 D31 -1.00547 -0.00001 0.00721 0.01035 0.01757 -0.98790 D32 0.98898 0.00012 0.00982 0.01766 0.02787 1.01685 D33 -0.70326 -0.00001 0.00542 0.00939 0.01486 -0.68841 D34 -2.73447 0.00003 0.00420 0.00758 0.01177 -2.72270 D35 1.50140 0.00007 0.00365 0.00697 0.01043 1.51183 D36 0.10918 0.00003 0.01696 0.02846 0.04545 0.15463 D37 2.24045 0.00026 0.01500 0.02691 0.04223 2.28267 D38 -2.03137 0.00012 0.01608 0.02823 0.04445 -1.98692 D39 -2.01608 -0.00013 0.01988 0.03203 0.05184 -1.96423 D40 0.11519 0.00010 0.01791 0.03049 0.04862 0.16381 D41 2.12656 -0.00004 0.01900 0.03181 0.05084 2.17740 D42 2.25838 -0.00007 0.01918 0.03109 0.05014 2.30852 D43 -1.89354 0.00016 0.01722 0.02955 0.04692 -1.84662 D44 0.11783 0.00002 0.01830 0.03086 0.04914 0.16697 D45 -0.57692 -0.00003 -0.00334 -0.00752 -0.01117 -0.58809 D46 0.73493 -0.00001 -0.00100 -0.00143 -0.00286 0.73208 D47 -1.47200 -0.00010 0.00041 0.00007 0.00030 -1.47169 D48 2.76101 -0.00004 -0.00057 -0.00116 -0.00193 2.75907 D49 0.51963 0.00001 -0.00525 -0.00814 -0.01336 0.50628 D50 1.20239 -0.00006 0.00686 0.00731 0.01472 1.21711 D51 -1.94070 0.00001 0.00600 0.00711 0.01394 -1.92677 D52 -0.00091 0.00002 -0.00019 0.00000 -0.00003 -0.00093 D53 3.14028 0.00007 -0.00083 0.00012 -0.00048 3.13980 D54 -3.14102 -0.00005 0.00067 0.00020 0.00074 -3.14027 D55 0.00017 0.00000 0.00003 0.00032 0.00029 0.00047 D56 3.12070 -0.00007 0.00262 0.00006 0.00248 3.12318 D57 -0.02199 -0.00002 0.00199 -0.00009 0.00190 -0.02010 D58 -1.18453 0.00009 -0.00408 -0.00196 -0.00605 -1.19058 D59 1.95747 0.00004 -0.00343 -0.00208 -0.00559 1.95188 D60 0.02172 0.00001 -0.00203 -0.00040 -0.00236 0.01936 D61 -3.12017 0.00005 -0.00250 -0.00031 -0.00270 -3.12287 D62 0.03416 0.00003 -0.00313 -0.00016 -0.00324 0.03091 D63 2.06248 0.00004 -0.00325 -0.00066 -0.00372 2.05877 D64 -1.99648 0.00003 -0.00343 0.00125 -0.00189 -1.99837 D65 -0.03406 -0.00002 0.00314 0.00034 0.00341 -0.03065 D66 -2.06212 -0.00005 0.00331 0.00078 0.00403 -2.05809 D67 1.99675 -0.00006 0.00347 -0.00125 0.00200 1.99875 D68 1.57596 0.00007 -0.00048 0.00037 -0.00007 1.57589 D69 0.40376 -0.00002 -0.00343 -0.00709 -0.01007 0.39369 D70 -0.43057 0.00006 -0.00069 0.00166 0.00097 -0.42960 D71 -1.60277 -0.00003 -0.00363 -0.00580 -0.00903 -1.61180 D72 -2.56906 0.00006 -0.00061 0.00096 0.00027 -2.56879 D73 2.54193 -0.00004 -0.00356 -0.00650 -0.00973 2.53220 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.151322 0.001800 NO RMS Displacement 0.028819 0.001200 NO Predicted change in Energy=-1.049786D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.938360 0.740377 1.522336 2 6 0 1.701292 1.426117 0.658920 3 6 0 1.622528 -1.415795 0.606120 4 6 0 0.877090 -0.720402 1.477699 5 1 0 0.334096 1.230975 2.281070 6 1 0 0.200598 -1.204047 2.179237 7 6 0 2.503487 0.771871 -0.426700 8 1 0 2.079125 1.096101 -1.401329 9 1 0 3.539027 1.167837 -0.401935 10 6 0 2.548216 -0.770202 -0.382879 11 1 0 2.307525 -1.165442 -1.392226 12 1 0 3.584077 -1.103319 -0.163981 13 1 0 1.601761 -2.503665 0.570860 14 1 0 1.768125 2.512354 0.686380 15 6 0 -1.384864 -0.674804 -1.440428 16 1 0 -0.958012 -1.447058 -2.041416 17 6 0 -1.401308 0.670656 -1.443765 18 1 0 -0.992707 1.449899 -2.048423 19 8 0 -2.128512 -1.175416 -0.361441 20 8 0 -2.156728 1.158434 -0.366600 21 6 0 -2.619269 -0.012706 0.369963 22 1 0 -3.715535 -0.026437 0.342517 23 1 0 -2.149660 -0.004744 1.362490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340818 0.000000 3 C 2.440617 2.843493 0.000000 4 C 1.462744 2.440747 1.341230 0.000000 5 H 1.086968 2.130417 3.386872 2.179018 0.000000 6 H 2.180963 3.388394 2.131061 1.087985 2.440805 7 C 2.499871 1.500041 2.574624 2.915266 3.499864 8 H 3.158433 2.120447 3.247761 3.610175 4.077178 9 H 3.263282 2.137614 3.371097 3.766215 4.180202 10 C 2.916047 2.574187 1.500602 2.501377 4.000458 11 H 3.741849 3.360193 2.127272 3.237386 4.809402 12 H 3.639052 3.258848 2.130345 3.188968 4.689305 13 H 3.445173 3.932028 1.088640 2.127800 4.298759 14 H 2.127730 1.088637 3.931665 3.445408 2.498280 15 C 4.022198 4.283164 3.712389 3.692422 4.520659 16 H 4.591451 4.755927 3.697244 4.034823 5.246455 17 C 3.778447 3.823366 4.207005 3.957409 4.147285 18 H 4.121015 3.819412 4.700878 4.543114 4.533525 19 O 4.077325 4.740939 3.881270 3.552903 4.340279 20 O 3.649989 4.000958 4.674999 4.016904 3.635880 21 C 3.814684 4.562998 4.474066 3.735296 3.731143 22 H 4.861966 5.617120 5.522202 4.781467 4.662465 23 H 3.180664 4.167998 4.097873 3.112340 2.922299 6 7 8 9 10 6 H 0.000000 7 C 3.999808 0.000000 8 H 4.651881 1.111355 0.000000 9 H 4.840805 1.108939 1.770664 0.000000 10 C 3.501995 1.543344 2.177240 2.176710 0.000000 11 H 4.146804 2.173436 2.273066 2.818061 1.110373 12 H 4.116886 2.180146 2.938258 2.284032 1.109906 13 H 2.497827 3.540816 4.132278 4.263714 2.193237 14 H 4.300860 2.192939 2.541854 2.475531 3.539354 15 C 3.986949 4.270806 3.890611 5.358965 4.073896 16 H 4.383531 4.417344 4.012676 5.454258 3.937323 17 C 4.382552 4.036346 3.506596 5.073412 4.335930 18 H 5.132302 3.913193 3.159123 4.829814 4.499002 19 O 3.446828 5.025097 4.893399 6.132982 4.694299 20 O 4.197570 4.676607 4.360849 5.695873 5.084919 21 C 3.555899 5.243363 5.142162 6.317762 5.276691 22 H 4.482901 6.317058 6.154606 7.389802 6.349328 23 H 2.762086 5.045404 5.170413 6.070363 5.069741 11 12 13 14 15 11 H 0.000000 12 H 1.772577 0.000000 13 H 2.478437 2.535850 0.000000 14 H 4.258843 4.134476 5.020106 0.000000 15 C 3.725156 5.148137 4.038557 4.962119 0.000000 16 H 3.341330 4.926813 3.806947 5.527172 1.067598 17 C 4.138763 5.444161 4.811803 4.239654 1.345565 18 H 4.261706 5.569291 5.405791 4.028667 2.244506 19 O 4.554233 5.716455 4.067969 5.466383 1.402795 20 O 5.136329 6.173607 5.330670 4.283262 2.260452 21 C 5.357930 6.321078 4.905337 5.072008 2.289027 22 H 6.370551 7.395982 5.870472 6.052621 3.005212 23 H 5.366766 6.034295 4.576510 4.705522 2.981650 16 17 18 19 20 16 H 0.000000 17 C 2.244640 0.000000 18 H 2.897173 1.067607 0.000000 19 O 2.065472 2.260140 3.320878 0.000000 20 O 3.321222 1.403165 2.066017 2.334026 0.000000 21 C 3.260658 2.289109 3.260906 1.458660 1.458779 22 H 3.912191 3.005394 3.912794 2.081911 2.082461 23 H 3.884182 2.981822 3.884437 2.083952 2.083935 21 22 23 21 C 0.000000 22 H 1.096696 0.000000 23 H 1.098046 1.868898 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 1.171346 0.808145 1.297508 2 6 0 1.776675 1.431940 0.276602 3 6 0 1.669162 -1.406776 0.401451 4 6 0 1.092562 -0.651600 1.348098 5 1 0 0.712535 1.350211 2.120403 6 1 0 0.545534 -1.084063 2.183230 7 6 0 2.372061 0.705047 -0.892700 8 1 0 1.786321 0.982213 -1.795582 9 1 0 3.398862 1.083908 -1.071276 10 6 0 2.412504 -0.832795 -0.768931 11 1 0 1.996290 -1.278970 -1.696628 12 1 0 3.468219 -1.171081 -0.714888 13 1 0 1.634616 -2.494415 0.432817 14 1 0 1.855201 2.516725 0.229646 15 6 0 -1.644048 -0.728315 -1.129614 16 1 0 -1.334410 -1.539803 -1.750402 17 6 0 -1.651004 0.614992 -1.207226 18 1 0 -1.348656 1.352514 -1.917459 19 8 0 -2.191376 -1.155719 0.089236 20 8 0 -2.203029 1.174425 -0.044825 21 6 0 -2.538299 0.053872 0.826950 22 1 0 -3.622569 0.057501 0.991529 23 1 0 -1.902458 0.108551 1.720495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7692801 0.6967503 0.6740105 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.7397752030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007279 0.002385 0.000785 Ang= 0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.563199561774E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9985 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 -0.000536829 -0.000825400 -0.000185595 2 6 0.000225573 0.000083030 -0.000008391 3 6 0.000012446 0.000381053 0.000245217 4 6 -0.000059882 0.000295628 -0.000266467 5 1 0.000485415 0.000670618 0.000476719 6 1 0.000556130 -0.000410934 -0.000060326 7 6 -0.000675637 -0.000307369 0.000062940 8 1 0.000402050 0.000003443 -0.000176427 9 1 0.000178641 0.000015156 0.000008798 10 6 -0.001148578 0.000085102 0.000071058 11 1 0.000955010 -0.000056628 -0.000140559 12 1 0.000152368 0.000001871 0.000169243 13 1 -0.000245324 0.000062109 -0.000152027 14 1 -0.000191557 -0.000024321 -0.000077031 15 6 -0.000016169 0.000226083 -0.000352486 16 1 0.000142690 -0.000052872 0.000182807 17 6 0.000030277 -0.000127836 -0.000183742 18 1 0.000057469 0.000058323 0.000208751 19 8 -0.000288895 -0.000131194 0.000236898 20 8 -0.000203732 -0.000093175 0.000070323 21 6 0.000294854 0.000099305 -0.000214448 22 1 -0.000166145 0.000030809 0.000142245 23 1 0.000039826 0.000017200 -0.000057500 ------------------------------------------------------------------- Cartesian Forces: Max 0.001148578 RMS 0.000313801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000438134 RMS 0.000140557 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -1.13D-05 DEPred=-1.05D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-01 DXNew= 1.4010D+00 1.0431D+00 Trust test= 1.08D+00 RLast= 3.48D-01 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00061 0.00506 0.00548 0.00953 Eigenvalues --- 0.01076 0.01264 0.01415 0.01589 0.01706 Eigenvalues --- 0.01783 0.01985 0.02211 0.02296 0.02369 Eigenvalues --- 0.03131 0.03226 0.03603 0.04909 0.05087 Eigenvalues --- 0.05335 0.05571 0.05642 0.06995 0.07463 Eigenvalues --- 0.07878 0.08031 0.08869 0.09295 0.11432 Eigenvalues --- 0.12168 0.14431 0.15851 0.15999 0.17733 Eigenvalues --- 0.17898 0.18896 0.20742 0.22042 0.22414 Eigenvalues --- 0.27286 0.29527 0.30758 0.31755 0.31983 Eigenvalues --- 0.32033 0.32500 0.32704 0.32970 0.34030 Eigenvalues --- 0.34411 0.34734 0.34953 0.35005 0.35198 Eigenvalues --- 0.36492 0.36781 0.40574 0.41697 0.45978 Eigenvalues --- 0.51819 0.54192 0.59667 Eigenvalue 1 is 1.76D-05 Eigenvector: R18 R15 R11 D39 D41 1 -0.63155 -0.35081 0.33375 -0.14575 -0.14358 D42 D44 D40 D43 D36 1 -0.14059 -0.13843 -0.13709 -0.13194 -0.12754 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.21440738D-06. DidBck=F Rises=F RFO-DIIS coefs: 6.05793 -9.58799 0.00000 4.27328 0.25678 Iteration 1 RMS(Cart)= 0.01829222 RMS(Int)= 0.00242989 Iteration 2 RMS(Cart)= 0.00025148 RMS(Int)= 0.00242570 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00242570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53378 0.00004 0.00074 -0.00045 0.00073 2.53450 R2 2.76419 -0.00028 -0.00043 0.00084 0.00067 2.76486 R3 2.05407 0.00020 0.00054 -0.00026 0.00209 2.05616 R4 2.83467 -0.00005 -0.00024 0.00044 0.00069 2.83536 R5 2.05723 -0.00004 0.00014 -0.00039 -0.00026 2.05697 R6 2.53456 -0.00044 0.00029 -0.00034 -0.00414 2.53042 R7 2.83573 -0.00024 -0.00045 0.00029 -0.00393 2.83179 R8 2.05723 -0.00005 -0.00012 -0.00013 -0.00025 2.05698 R9 2.05599 -0.00023 0.00070 -0.00058 -0.00461 2.05139 R10 5.52235 0.00010 0.10024 0.00919 0.10877 5.63112 R11 5.21959 0.00013 0.20709 -0.04720 0.15805 5.37764 R12 2.10016 -0.00004 -0.00127 0.00042 -0.00089 2.09926 R13 2.09559 0.00017 0.00170 -0.00061 0.00109 2.09668 R14 2.91650 -0.00023 -0.00091 -0.00016 -0.00123 2.91527 R15 5.96988 0.00000 -0.08631 0.10661 0.02074 5.99062 R16 2.09830 -0.00011 -0.00052 -0.00010 -0.00224 2.09606 R17 2.09742 0.00018 0.00095 0.00003 0.00097 2.09839 R18 6.31420 0.00002 -0.19602 0.17196 -0.02193 6.29227 R19 2.01747 0.00003 -0.00068 0.00043 0.00263 2.02010 R20 2.54275 -0.00009 0.00006 -0.00003 0.00037 2.54312 R21 2.65090 0.00030 0.00045 -0.00032 0.00341 2.65430 R22 2.01748 -0.00004 -0.00036 0.00020 0.00035 2.01783 R23 2.65160 0.00011 0.00065 -0.00068 0.00008 2.65168 R24 2.75647 -0.00003 -0.00075 0.00093 0.00274 2.75921 R25 2.75669 -0.00013 -0.00046 0.00059 0.00013 2.75682 R26 2.07246 0.00016 0.00058 -0.00084 -0.00026 2.07220 R27 2.07501 0.00009 -0.00023 -0.00001 0.00051 2.07551 A1 2.11172 -0.00012 -0.00094 -0.00008 -0.00164 2.11008 A2 2.13528 -0.00021 -0.00195 0.00195 -0.00453 2.13075 A3 2.03617 0.00034 0.00288 -0.00188 0.00617 2.04234 A4 2.14990 0.00001 -0.00119 -0.00145 0.00048 2.15038 A5 2.12821 -0.00006 -0.00004 0.00075 -0.00075 2.12746 A6 2.00492 0.00006 0.00116 0.00065 0.00034 2.00526 A7 2.15086 0.00014 -0.00037 -0.00091 0.00081 2.15168 A8 2.12769 -0.00012 -0.00031 0.00063 -0.00072 2.12697 A9 2.00462 -0.00002 0.00066 0.00029 -0.00010 2.00452 A10 2.11102 0.00007 -0.00059 0.00020 0.00145 2.11247 A11 2.03790 0.00016 0.00238 -0.00191 0.00461 2.04251 A12 2.13426 -0.00023 -0.00179 0.00171 -0.00606 2.12820 A13 1.63306 -0.00040 -0.02797 0.01181 -0.01435 1.61871 A14 1.71670 -0.00023 -0.05208 0.02937 -0.02588 1.69082 A15 1.87889 0.00017 0.00794 -0.00211 0.00435 1.88324 A16 1.90444 -0.00008 -0.00474 0.00223 -0.00272 1.90172 A17 2.01611 -0.00003 -0.00236 -0.00071 0.00046 2.01657 A18 1.84625 -0.00008 -0.00222 0.00093 -0.00048 1.84577 A19 1.90442 0.00003 0.00211 -0.00052 0.00004 1.90446 A20 1.90612 -0.00002 -0.00086 0.00029 -0.00165 1.90447 A21 2.19395 -0.00026 -0.01534 0.00841 -0.00687 2.18707 A22 2.01607 -0.00007 -0.00222 -0.00112 0.00128 2.01735 A23 1.88835 0.00028 0.00624 -0.00019 0.00327 1.89162 A24 1.89296 -0.00006 -0.00154 0.00039 -0.00282 1.89014 A25 1.90029 0.00002 0.00384 -0.00124 0.00020 1.90050 A26 1.90978 0.00001 -0.00242 0.00107 -0.00169 1.90810 A27 1.84913 -0.00018 -0.00418 0.00130 -0.00033 1.84880 A28 2.00255 -0.00035 0.05094 -0.02671 0.01773 2.02028 A29 2.38443 0.00003 0.00150 -0.00108 -0.00091 2.38353 A30 1.96796 0.00000 -0.00134 0.00097 0.00224 1.97020 A31 1.93079 -0.00004 -0.00016 0.00012 -0.00134 1.92945 A32 1.79304 0.00006 -0.00665 0.00131 0.00087 1.79390 A33 2.38411 0.00002 0.00093 -0.00079 0.00138 2.38549 A34 1.93080 -0.00001 -0.00032 0.00032 0.00036 1.93116 A35 1.96828 -0.00001 -0.00061 0.00047 -0.00174 1.96654 A36 1.74609 0.00000 0.01025 -0.00669 0.00605 1.75213 A37 1.85414 -0.00004 0.00001 -0.00015 0.00070 1.85484 A38 1.85379 0.00005 -0.00005 -0.00002 0.00186 1.85564 A39 1.85468 0.00003 0.00014 -0.00031 -0.00189 1.85278 A40 1.88997 0.00002 0.00124 -0.00064 0.00174 1.89171 A41 1.89139 0.00000 -0.00078 -0.00100 -0.00068 1.89071 A42 1.89058 0.00002 0.00117 -0.00085 -0.00053 1.89006 A43 1.89122 0.00004 -0.00011 -0.00089 0.00114 1.89236 A44 2.03781 -0.00010 -0.00154 0.00340 0.00000 2.03781 A45 0.88596 0.00011 -0.02217 0.00145 -0.01862 0.86733 A46 2.27929 0.00004 0.00824 0.00464 0.00859 2.28788 A47 2.24983 -0.00012 0.01279 -0.00323 0.01241 2.26224 D1 0.03367 -0.00012 -0.02070 0.00629 -0.01374 0.01993 D2 -3.12786 0.00000 -0.01092 0.00277 -0.00852 -3.13637 D3 -3.10172 -0.00031 -0.02363 0.00767 -0.01475 -3.11646 D4 0.01994 -0.00020 -0.01385 0.00415 -0.00952 0.01042 D5 0.04591 0.00004 -0.01477 0.00844 -0.00642 0.03949 D6 -3.09289 -0.00012 -0.01752 0.01078 -0.00548 -3.09837 D7 -3.10155 0.00022 -0.01193 0.00715 -0.00550 -3.10705 D8 0.04284 0.00006 -0.01469 0.00949 -0.00456 0.03828 D9 2.15373 0.00011 -0.04077 0.01565 -0.02599 2.12774 D10 -0.98191 -0.00007 -0.04361 0.01697 -0.02694 -1.00885 D11 1.99836 0.00023 0.05996 -0.02809 0.03032 2.02868 D12 -2.28897 0.00018 0.05891 -0.02698 0.03066 -2.25831 D13 -0.13419 0.00007 0.05238 -0.02532 0.02662 -0.10757 D14 -1.12458 0.00012 0.05078 -0.02480 0.02544 -1.09914 D15 0.87127 0.00007 0.04974 -0.02369 0.02578 0.89705 D16 3.02605 -0.00004 0.04320 -0.02203 0.02175 3.04780 D17 -0.01193 0.00009 0.01383 -0.00171 0.01160 -0.00033 D18 3.12671 0.00026 0.01671 -0.00418 0.01063 3.13734 D19 3.12320 -0.00002 0.01177 -0.00169 0.01109 3.13429 D20 -0.02135 0.00015 0.01465 -0.00416 0.01012 -0.01122 D21 -0.09076 -0.00014 0.01962 -0.01767 0.00234 -0.08841 D22 -2.22518 -0.00032 0.01115 -0.01513 -0.00134 -2.22652 D23 2.05970 -0.00022 0.01364 -0.01676 -0.00119 2.05851 D24 3.05688 -0.00004 0.02154 -0.01769 0.00282 3.05970 D25 0.92246 -0.00023 0.01307 -0.01515 -0.00086 0.92159 D26 -1.07585 -0.00013 0.01556 -0.01677 -0.00071 -1.07656 D27 1.03048 -0.00001 0.02078 -0.01039 0.01714 1.04762 D28 -2.10828 -0.00017 0.01800 -0.00801 0.01808 -2.09020 D29 0.99140 -0.00021 0.01138 -0.01131 0.00898 1.00038 D30 -0.95629 -0.00009 0.00944 -0.00508 0.00711 -0.94917 D31 -0.98790 0.00003 -0.02047 0.01030 -0.01045 -0.99836 D32 1.01685 0.00021 -0.03039 0.01919 -0.01475 1.00210 D33 -0.68841 -0.00001 -0.01505 0.00838 -0.00708 -0.69549 D34 -2.72270 0.00004 -0.01215 0.00634 -0.00578 -2.72847 D35 1.51183 0.00009 -0.01101 0.00577 -0.00361 1.50823 D36 0.15463 0.00004 -0.04929 0.02951 -0.02007 0.13457 D37 2.28267 0.00037 -0.03952 0.02751 -0.01472 2.26795 D38 -1.98692 0.00017 -0.04373 0.02896 -0.01592 -2.00285 D39 -1.96423 -0.00019 -0.05988 0.03317 -0.02611 -1.99035 D40 0.16381 0.00014 -0.05011 0.03117 -0.02077 0.14304 D41 2.17740 -0.00006 -0.05432 0.03262 -0.02197 2.15543 D42 2.30852 -0.00010 -0.05793 0.03219 -0.02466 2.28386 D43 -1.84662 0.00023 -0.04816 0.03019 -0.01932 -1.86595 D44 0.16697 0.00003 -0.05237 0.03164 -0.02052 0.14645 D45 -0.58809 -0.00008 0.00689 -0.00680 0.00258 -0.58551 D46 0.73208 -0.00004 0.00293 -0.00162 0.00492 0.73699 D47 -1.47169 -0.00015 -0.00118 0.00072 0.00101 -1.47068 D48 2.75907 -0.00007 0.00200 -0.00061 0.00306 2.76213 D49 0.50628 0.00003 0.01176 -0.00824 0.00345 0.50973 D50 1.21711 -0.00005 -0.01018 0.00897 -0.00590 1.21122 D51 -1.92677 0.00005 -0.00842 0.00952 -0.00601 -1.93278 D52 -0.00093 0.00003 0.00176 0.00035 0.00074 -0.00020 D53 3.13980 0.00009 0.00257 -0.00009 0.00051 3.14032 D54 -3.14027 -0.00007 0.00002 -0.00019 0.00085 -3.13942 D55 0.00047 0.00000 0.00083 -0.00063 0.00062 0.00109 D56 3.12318 -0.00010 -0.00605 -0.00080 -0.00510 3.11807 D57 -0.02010 -0.00003 -0.00476 -0.00040 -0.00519 -0.02529 D58 -1.19058 0.00010 0.00737 -0.00414 0.00333 -1.18726 D59 1.95188 0.00004 0.00655 -0.00368 0.00356 1.95543 D60 0.01936 0.00003 0.00347 0.00139 0.00424 0.02361 D61 -3.12287 0.00008 0.00406 0.00105 0.00408 -3.11879 D62 0.03091 0.00005 0.00667 0.00121 0.00749 0.03840 D63 2.05877 0.00010 0.00871 -0.00026 0.00675 2.06552 D64 -1.99837 -0.00002 0.00709 0.00289 0.00747 -1.99091 D65 -0.03065 -0.00005 -0.00621 -0.00156 -0.00716 -0.03780 D66 -2.05809 -0.00010 -0.00829 -0.00025 -0.00795 -2.06603 D67 1.99875 -0.00001 -0.00708 -0.00333 -0.00836 1.99040 D68 1.57589 0.00012 -0.00127 -0.00276 -0.00427 1.57162 D69 0.39369 0.00001 0.01959 -0.00532 0.01032 0.40401 D70 -0.42960 0.00006 -0.00099 -0.00141 -0.00229 -0.43189 D71 -1.61180 -0.00005 0.01987 -0.00396 0.01230 -1.59950 D72 -2.56879 0.00008 -0.00136 -0.00199 -0.00251 -2.57130 D73 2.53220 -0.00003 0.01950 -0.00454 0.01208 2.54428 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.100162 0.001800 NO RMS Displacement 0.018378 0.001200 NO Predicted change in Energy=-1.905813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.957741 0.738106 1.541424 2 6 0 1.701103 1.425530 0.661832 3 6 0 1.635624 -1.415938 0.617068 4 6 0 0.907271 -0.723595 1.502049 5 1 0 0.364962 1.232662 2.308189 6 1 0 0.253602 -1.214032 2.216610 7 6 0 2.502904 0.771464 -0.424692 8 1 0 2.086850 1.099884 -1.400961 9 1 0 3.540564 1.162926 -0.392422 10 6 0 2.543048 -0.770211 -0.385520 11 1 0 2.287886 -1.161761 -1.391443 12 1 0 3.581900 -1.105725 -0.182418 13 1 0 1.613525 -2.503599 0.580272 14 1 0 1.754239 2.512592 0.679365 15 6 0 -1.395119 -0.675137 -1.451514 16 1 0 -0.963365 -1.448099 -2.050563 17 6 0 -1.409357 0.670544 -1.454253 18 1 0 -0.995270 1.450580 -2.054462 19 8 0 -2.150387 -1.174009 -0.377460 20 8 0 -2.172668 1.159463 -0.383131 21 6 0 -2.639766 -0.009263 0.354524 22 1 0 -3.735925 -0.018535 0.326383 23 1 0 -2.170649 -0.003259 1.347594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341202 0.000000 3 C 2.440055 2.842575 0.000000 4 C 1.463101 2.440260 1.339041 0.000000 5 H 1.088072 2.129076 3.389625 2.184239 0.000000 6 H 2.182322 3.388198 2.123509 1.085547 2.450938 7 C 2.500851 1.500407 2.573357 2.914374 3.500305 8 H 3.172286 2.123666 3.256594 3.625458 4.091493 9 H 3.254413 2.136358 3.361310 3.752627 4.169246 10 C 2.915704 2.574314 1.498520 2.498170 4.001453 11 H 3.739049 3.354747 2.127009 3.235797 4.808136 12 H 3.641092 3.264568 2.126828 3.183880 4.692533 13 H 3.444201 3.930951 1.088508 2.125296 4.301657 14 H 2.127524 1.088501 3.930814 3.444861 2.494270 15 C 4.060897 4.297165 3.743424 3.745248 4.568692 16 H 4.623042 4.765944 3.724518 4.079858 5.286743 17 C 3.818612 3.837028 4.232693 4.006259 4.197636 18 H 4.153585 3.827442 4.719704 4.582081 4.574980 19 O 4.122955 4.761482 3.921925 3.617278 4.396789 20 O 3.698772 4.021051 4.704910 4.072571 3.699747 21 C 3.861263 4.582163 4.508506 3.795861 3.793095 22 H 4.907069 5.635523 5.557947 4.841340 4.723380 23 H 3.220871 4.183560 4.125172 3.164858 2.979859 6 7 8 9 10 6 H 0.000000 7 C 3.997253 0.000000 8 H 4.669243 1.110883 0.000000 9 H 4.822976 1.109514 1.770427 0.000000 10 C 3.494227 1.542695 2.176348 2.175340 0.000000 11 H 4.142354 2.172142 2.270582 2.823370 1.109189 12 H 4.104222 2.178708 2.929971 2.278725 1.110420 13 H 2.487967 3.539348 4.139373 4.254764 2.191210 14 H 4.301484 2.193391 2.536558 2.482193 3.540197 15 C 4.057564 4.282710 3.908627 5.372255 4.080998 16 H 4.443486 4.425488 4.027159 5.463722 3.940410 17 C 4.448854 4.046723 3.522873 5.086418 4.340446 18 H 5.186704 3.918491 3.170097 4.839309 4.498553 19 O 3.536943 5.043829 4.916535 6.152106 4.710780 20 O 4.275386 4.691828 4.379843 5.713241 5.095255 21 C 3.645602 5.259636 5.162638 6.334701 5.290394 22 H 4.573674 6.333340 6.175701 7.406741 6.363751 23 H 2.845725 5.057992 5.186306 6.083222 5.080436 11 12 13 14 15 11 H 0.000000 12 H 1.771822 0.000000 13 H 2.478498 2.531846 0.000000 14 H 4.251340 4.144301 5.019143 0.000000 15 C 3.715500 5.154292 4.064895 4.961927 0.000000 16 H 3.329724 4.926116 3.830892 5.524939 1.068992 17 C 4.126850 5.448425 4.832421 4.237193 1.345759 18 H 4.247709 5.566842 5.420625 4.020134 2.245462 19 O 4.552645 5.736011 4.105131 5.473026 1.404598 20 O 5.128481 6.187602 5.355505 4.287244 2.260925 21 C 5.353355 6.340320 4.935906 5.076668 2.292227 22 H 6.367432 7.415620 5.903950 6.055832 3.011879 23 H 5.359382 6.053774 4.600049 4.709648 2.981253 16 17 18 19 20 16 H 0.000000 17 C 2.245695 0.000000 18 H 2.898858 1.067790 0.000000 19 O 2.069643 2.260748 3.321912 0.000000 20 O 3.322969 1.403206 2.065033 2.333585 0.000000 21 C 3.265734 2.290790 3.261705 1.460111 1.458848 22 H 3.921813 3.009719 3.916364 2.084333 2.082033 23 H 3.884916 2.980591 3.881900 2.084916 2.085027 21 22 23 21 C 0.000000 22 H 1.096559 0.000000 23 H 1.098315 1.869009 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 1.205790 0.800096 1.309385 2 6 0 1.780159 1.431714 0.274987 3 6 0 1.690946 -1.407159 0.389323 4 6 0 1.140409 -0.660826 1.355203 5 1 0 0.765813 1.340991 2.144702 6 1 0 0.625262 -1.105265 2.201081 7 6 0 2.366351 0.712500 -0.904137 8 1 0 1.781046 0.998381 -1.803999 9 1 0 3.394751 1.089304 -1.081433 10 6 0 2.403926 -0.825768 -0.793558 11 1 0 1.967174 -1.262798 -1.714727 12 1 0 3.460412 -1.166510 -0.765872 13 1 0 1.656124 -2.494847 0.413242 14 1 0 1.841977 2.517377 0.226535 15 6 0 -1.662021 -0.723969 -1.128600 16 1 0 -1.351387 -1.532139 -1.755585 17 6 0 -1.668627 0.619982 -1.198022 18 1 0 -1.366466 1.362933 -1.902932 19 8 0 -2.211500 -1.157466 0.089204 20 8 0 -2.220755 1.172924 -0.032519 21 6 0 -2.552231 0.049425 0.837028 22 1 0 -3.635151 0.055390 1.009336 23 1 0 -1.909728 0.097546 1.726505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7602724 0.6881637 0.6672511 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.0238644090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002871 -0.003331 -0.000466 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.563305117371E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9985 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 -0.000222217 -0.000362831 -0.000193143 2 6 0.000224184 -0.000341927 0.000023038 3 6 0.000988563 -0.001323984 -0.001129549 4 6 -0.001222737 0.002253060 0.001240249 5 1 0.000434047 -0.000154607 0.000036106 6 1 -0.000676655 -0.000373222 0.001031386 7 6 -0.000585286 0.000289993 0.000253554 8 1 0.000229581 0.000143212 -0.000130120 9 1 0.000038434 0.000116023 -0.000015763 10 6 0.000034332 0.000340463 -0.000372090 11 1 0.000702447 -0.000345095 -0.000633048 12 1 0.000223051 -0.000010482 -0.000016979 13 1 -0.000105291 -0.000262402 -0.000092789 14 1 -0.000071284 0.000018121 -0.000087100 15 6 -0.000540082 0.000142733 0.000354192 16 1 -0.000355925 0.000403754 0.000798023 17 6 -0.000093146 -0.000537956 0.000054654 18 1 0.000060466 -0.000083864 0.000174137 19 8 0.000157425 0.000598581 -0.000245644 20 8 -0.000162136 0.000006340 0.000283881 21 6 0.001024097 -0.000427426 -0.001136899 22 1 -0.000089736 -0.000133411 0.000036235 23 1 0.000007867 0.000044925 -0.000232332 ------------------------------------------------------------------- Cartesian Forces: Max 0.002253060 RMS 0.000555039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002547107 RMS 0.000324031 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 DE= -1.06D-05 DEPred=-1.91D-04 R= 5.54D-02 Trust test= 5.54D-02 RLast= 2.30D-01 DXMaxT set to 5.22D-01 ITU= -1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00055 0.00462 0.00515 0.00870 Eigenvalues --- 0.01023 0.01127 0.01399 0.01586 0.01707 Eigenvalues --- 0.01764 0.01977 0.02075 0.02294 0.02372 Eigenvalues --- 0.03076 0.03170 0.03539 0.04664 0.05028 Eigenvalues --- 0.05380 0.05532 0.05643 0.06337 0.07352 Eigenvalues --- 0.07613 0.08028 0.08170 0.08881 0.09366 Eigenvalues --- 0.11486 0.12259 0.14648 0.15999 0.16025 Eigenvalues --- 0.18048 0.18380 0.20766 0.21054 0.22265 Eigenvalues --- 0.27310 0.29741 0.30928 0.31270 0.31851 Eigenvalues --- 0.32308 0.32450 0.32526 0.32916 0.33645 Eigenvalues --- 0.34304 0.34597 0.34969 0.35051 0.35164 Eigenvalues --- 0.35878 0.36764 0.38166 0.41309 0.44632 Eigenvalues --- 0.51634 0.54113 0.64932 Eigenvalue 1 is 1.14D-05 Eigenvector: R18 R15 R11 D39 D41 1 -0.66462 -0.38713 0.26775 -0.14128 -0.14122 D42 D44 D40 D43 D36 1 -0.13707 -0.13702 -0.13496 -0.13075 -0.12594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.35564569D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.26013 -0.46717 0.00000 1.72730 0.00000 Iteration 1 RMS(Cart)= 0.04755858 RMS(Int)= 0.02954285 Iteration 2 RMS(Cart)= 0.02339337 RMS(Int)= 0.00947825 Iteration 3 RMS(Cart)= 0.00975334 RMS(Int)= 0.00006571 Iteration 4 RMS(Cart)= 0.00003415 RMS(Int)= 0.00006035 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53450 0.00009 0.00015 -0.00031 -0.00015 2.53435 R2 2.76486 -0.00060 -0.00404 0.00217 -0.00205 2.76281 R3 2.05616 -0.00016 -0.00050 -0.00019 -0.00073 2.05543 R4 2.83536 -0.00009 -0.00206 0.00093 -0.00109 2.83427 R5 2.05697 0.00001 0.00079 -0.00027 0.00052 2.05749 R6 2.53042 0.00255 0.00499 -0.00176 0.00315 2.53357 R7 2.83179 0.00083 0.00225 -0.00037 0.00188 2.83367 R8 2.05698 0.00027 0.00076 -0.00039 0.00037 2.05735 R9 2.05139 0.00090 0.00503 -0.00119 0.00375 2.05514 R10 5.63112 0.00015 0.02665 -0.03036 -0.00357 5.62755 R11 5.37764 -0.00033 0.29862 -0.12002 0.17855 5.55619 R12 2.09926 -0.00006 -0.00163 0.00067 -0.00094 2.09832 R13 2.09668 0.00008 0.00255 -0.00072 0.00183 2.09851 R14 2.91527 0.00033 0.00097 -0.00043 0.00058 2.91585 R15 5.99062 -0.00013 -0.43104 0.10295 -0.32811 5.66250 R16 2.09606 0.00044 0.00184 -0.00028 0.00153 2.09759 R17 2.09839 0.00021 0.00062 -0.00012 0.00051 2.09890 R18 6.29227 0.00030 -0.74975 0.20730 -0.54242 5.74985 R19 2.02010 -0.00060 -0.00343 0.00081 -0.00256 2.01754 R20 2.54312 -0.00059 -0.00080 0.00044 -0.00035 2.54276 R21 2.65430 -0.00089 -0.00217 0.00001 -0.00212 2.65219 R22 2.01783 -0.00013 -0.00090 0.00030 -0.00062 2.01721 R23 2.65168 -0.00035 0.00090 -0.00056 0.00030 2.65198 R24 2.75921 -0.00077 -0.00493 0.00224 -0.00264 2.75657 R25 2.75682 -0.00046 -0.00219 0.00171 -0.00052 2.75631 R26 2.07220 0.00009 0.00174 -0.00131 0.00043 2.07263 R27 2.07551 -0.00014 0.00025 -0.00007 0.00018 2.07569 A1 2.11008 0.00017 0.00144 -0.00026 0.00120 2.11128 A2 2.13075 -0.00010 -0.00418 0.00367 -0.00033 2.13043 A3 2.04234 -0.00008 0.00275 -0.00342 -0.00087 2.04147 A4 2.15038 0.00048 0.00459 -0.00224 0.00233 2.15271 A5 2.12746 -0.00021 -0.00248 0.00135 -0.00112 2.12634 A6 2.00526 -0.00026 -0.00198 0.00084 -0.00113 2.00413 A7 2.15168 -0.00016 0.00262 -0.00137 0.00131 2.15299 A8 2.12697 0.00008 -0.00168 0.00096 -0.00075 2.12622 A9 2.00452 0.00008 -0.00091 0.00040 -0.00054 2.00398 A10 2.11247 -0.00036 -0.00152 0.00049 -0.00097 2.11151 A11 2.04251 0.00018 0.00272 -0.00327 -0.00070 2.04181 A12 2.12820 0.00019 -0.00119 0.00278 0.00167 2.12986 A13 1.61871 -0.00023 -0.05050 0.01668 -0.03384 1.58486 A14 1.69082 -0.00044 -0.12972 0.04347 -0.08635 1.60447 A15 1.88324 0.00002 0.01051 -0.00347 0.00701 1.89025 A16 1.90172 -0.00005 -0.01087 0.00360 -0.00725 1.89447 A17 2.01657 0.00010 0.00306 -0.00108 0.00201 2.01858 A18 1.84577 -0.00008 -0.00407 0.00130 -0.00279 1.84298 A19 1.90446 0.00000 0.00122 -0.00027 0.00095 1.90540 A20 1.90447 0.00000 -0.00042 0.00011 -0.00034 1.90413 A21 2.18707 -0.00015 -0.03370 0.00987 -0.02373 2.16334 A22 2.01735 -0.00022 0.00225 -0.00104 0.00134 2.01869 A23 1.89162 0.00008 0.00085 -0.00016 0.00065 1.89227 A24 1.89014 0.00003 0.00159 -0.00023 0.00127 1.89141 A25 1.90050 0.00017 0.00527 -0.00137 0.00382 1.90432 A26 1.90810 0.00005 -0.00428 0.00150 -0.00279 1.90531 A27 1.84880 -0.00010 -0.00649 0.00153 -0.00490 1.84389 A28 2.02028 -0.00072 0.14160 -0.04701 0.09448 2.11476 A29 2.38353 -0.00009 0.00393 -0.00211 0.00175 2.38528 A30 1.97020 -0.00016 -0.00500 0.00221 -0.00269 1.96752 A31 1.92945 0.00025 0.00107 -0.00010 0.00094 1.93039 A32 1.79390 0.00057 -0.00675 0.00782 0.00114 1.79505 A33 2.38549 0.00015 0.00180 -0.00189 -0.00008 2.38541 A34 1.93116 -0.00002 -0.00087 0.00036 -0.00048 1.93067 A35 1.96654 -0.00013 -0.00093 0.00153 0.00056 1.96710 A36 1.75213 0.00014 0.03636 -0.00562 0.03072 1.78286 A37 1.85484 -0.00020 -0.00122 0.00034 -0.00091 1.85394 A38 1.85564 -0.00036 -0.00217 0.00048 -0.00170 1.85394 A39 1.85278 0.00033 0.00300 -0.00137 0.00160 1.85439 A40 1.89171 0.00000 -0.00050 -0.00025 -0.00073 1.89098 A41 1.89071 -0.00008 0.00331 -0.00284 0.00050 1.89121 A42 1.89006 -0.00011 0.00154 -0.00080 0.00072 1.89077 A43 1.89236 0.00000 0.00095 -0.00232 -0.00131 1.89106 A44 2.03781 -0.00010 -0.00740 0.00688 -0.00056 2.03725 A45 0.86733 0.00000 -0.02414 0.00978 -0.01422 0.85311 A46 2.28788 -0.00011 -0.00352 0.00665 0.00305 2.29092 A47 2.26224 0.00027 0.02583 -0.00421 0.02155 2.28379 D1 0.01993 0.00002 -0.02499 0.00823 -0.01676 0.00318 D2 -3.13637 -0.00001 -0.01020 0.00352 -0.00669 3.14012 D3 -3.11646 -0.00004 -0.02976 0.01122 -0.01851 -3.13497 D4 0.01042 -0.00007 -0.01497 0.00651 -0.00845 0.00197 D5 0.03949 -0.00006 -0.04198 0.01381 -0.02821 0.01128 D6 -3.09837 -0.00009 -0.04534 0.01684 -0.02852 -3.12689 D7 -3.10705 0.00000 -0.03746 0.01098 -0.02654 -3.13359 D8 0.03828 -0.00003 -0.04082 0.01402 -0.02684 0.01144 D9 2.12774 -0.00006 -0.08529 0.02715 -0.05811 2.06963 D10 -1.00885 -0.00011 -0.08988 0.03002 -0.05981 -1.06865 D11 2.02868 0.00008 0.12998 -0.04251 0.08748 2.11616 D12 -2.25831 -0.00004 0.12512 -0.04096 0.08414 -2.17417 D13 -0.10757 -0.00001 0.11813 -0.03873 0.07938 -0.02819 D14 -1.09914 0.00011 0.11615 -0.03811 0.07806 -1.02108 D15 0.89705 -0.00001 0.11129 -0.03656 0.07472 0.97177 D16 3.04780 0.00002 0.10430 -0.03433 0.06997 3.11776 D17 -0.00033 0.00004 0.00397 -0.00146 0.00257 0.00224 D18 3.13734 0.00007 0.00751 -0.00466 0.00289 3.14023 D19 3.13429 0.00004 0.01228 -0.00395 0.00837 -3.14052 D20 -0.01122 0.00008 0.01582 -0.00715 0.00869 -0.00253 D21 -0.08841 0.00003 0.09071 -0.02958 0.06112 -0.02730 D22 -2.22652 -0.00010 0.08157 -0.02693 0.05464 -2.17188 D23 2.05851 -0.00004 0.08792 -0.02853 0.05940 2.11791 D24 3.05970 0.00003 0.08293 -0.02726 0.05568 3.11539 D25 0.92159 -0.00010 0.07379 -0.02461 0.04921 0.97081 D26 -1.07656 -0.00004 0.08014 -0.02620 0.05397 -1.02259 D27 1.04762 0.00028 0.04979 -0.01786 0.03188 1.07950 D28 -2.09020 0.00025 0.04640 -0.01479 0.03157 -2.05863 D29 1.00038 0.00038 0.05352 -0.01614 0.03732 1.03771 D30 -0.94917 -0.00007 0.02855 -0.01218 0.01633 -0.93284 D31 -0.99836 0.00009 -0.05232 0.01531 -0.03695 -1.03531 D32 1.00210 -0.00021 -0.08457 0.03213 -0.05244 0.94966 D33 -0.69549 0.00002 -0.04575 0.01523 -0.03052 -0.72601 D34 -2.72847 0.00011 -0.03615 0.01208 -0.02408 -2.75255 D35 1.50823 0.00016 -0.03408 0.01139 -0.02266 1.48557 D36 0.13457 -0.00005 -0.14344 0.04703 -0.09646 0.03810 D37 2.26795 0.00003 -0.13660 0.04501 -0.09164 2.17631 D38 -2.00285 0.00003 -0.14377 0.04690 -0.09691 -2.09975 D39 -1.99035 -0.00015 -0.16037 0.05256 -0.10787 -2.09821 D40 0.14304 -0.00007 -0.15354 0.05054 -0.10304 0.03999 D41 2.15543 -0.00007 -0.16070 0.05242 -0.10831 2.04712 D42 2.28386 -0.00005 -0.15596 0.05110 -0.10488 2.17898 D43 -1.86595 0.00003 -0.14912 0.04909 -0.10006 -1.96600 D44 0.14645 0.00003 -0.15629 0.05097 -0.10532 0.04113 D45 -0.58551 0.00029 0.03648 -0.01332 0.02314 -0.56237 D46 0.73699 0.00011 0.00434 -0.00318 0.00134 0.73833 D47 -1.47068 0.00022 -0.00256 -0.00086 -0.00335 -1.47404 D48 2.76213 0.00014 0.00329 -0.00274 0.00062 2.76275 D49 0.50973 0.00029 0.04440 -0.01187 0.03267 0.54240 D50 1.21122 -0.00030 -0.04582 0.00732 -0.03858 1.17264 D51 -1.93278 -0.00039 -0.04241 0.00812 -0.03442 -1.96720 D52 -0.00020 -0.00003 -0.00035 0.00027 -0.00012 -0.00031 D53 3.14032 -0.00002 0.00186 0.00136 0.00318 -3.13969 D54 -3.13942 0.00006 -0.00371 -0.00051 -0.00421 3.13955 D55 0.00109 0.00007 -0.00150 0.00057 -0.00092 0.00017 D56 3.11807 0.00005 -0.00412 -0.00489 -0.00898 3.10910 D57 -0.02529 -0.00001 -0.00161 -0.00431 -0.00592 -0.03121 D58 -1.18726 0.00015 0.01894 0.00121 0.02012 -1.16714 D59 1.95543 0.00014 0.01669 0.00012 0.01677 1.97221 D60 0.02361 -0.00010 0.00392 0.00343 0.00733 0.03094 D61 -3.11879 -0.00009 0.00557 0.00423 0.00978 -3.10900 D62 0.03840 -0.00004 0.00398 0.00615 0.01013 0.04853 D63 2.06552 0.00000 0.00706 0.00440 0.01143 2.07695 D64 -1.99091 -0.00018 -0.00030 0.01093 0.01058 -1.98033 D65 -0.03780 0.00008 -0.00480 -0.00584 -0.01063 -0.04843 D66 -2.06603 -0.00003 -0.00651 -0.00445 -0.01095 -2.07699 D67 1.99040 0.00016 0.00106 -0.01096 -0.00986 1.98053 D68 1.57162 0.00001 0.00544 0.00096 0.00645 1.57807 D69 0.40401 -0.00008 0.02667 -0.01400 0.01255 0.41656 D70 -0.43189 -0.00033 -0.00031 0.00525 0.00498 -0.42691 D71 -1.59950 -0.00043 0.02092 -0.00972 0.01108 -1.58842 D72 -2.57130 -0.00012 0.00217 0.00326 0.00549 -2.56581 D73 2.54428 -0.00022 0.02340 -0.01171 0.01158 2.55586 Item Value Threshold Converged? Maximum Force 0.002547 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.355842 0.001800 NO RMS Displacement 0.067938 0.001200 NO Predicted change in Energy=-6.124120D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943633 0.732241 1.573141 2 6 0 1.636643 1.422330 0.655470 3 6 0 1.618733 -1.419826 0.642679 4 6 0 0.929249 -0.729664 1.562342 5 1 0 0.367462 1.225443 2.352781 6 1 0 0.334718 -1.223017 2.327757 7 6 0 2.433572 0.772292 -0.436248 8 1 0 2.041925 1.127448 -1.412686 9 1 0 3.478335 1.144490 -0.380427 10 6 0 2.446082 -0.770628 -0.426235 11 1 0 2.099582 -1.143239 -1.412742 12 1 0 3.493231 -1.126136 -0.322686 13 1 0 1.616938 -2.508316 0.621288 14 1 0 1.656045 2.510915 0.649542 15 6 0 -1.309350 -0.673413 -1.444596 16 1 0 -0.864529 -1.449121 -2.027912 17 6 0 -1.313128 0.672153 -1.445495 18 1 0 -0.872621 1.449538 -2.029530 19 8 0 -2.099835 -1.168811 -0.396044 20 8 0 -2.106062 1.164834 -0.397658 21 6 0 -2.595123 -0.002714 0.326973 22 1 0 -3.690785 -0.005518 0.277390 23 1 0 -2.146004 -0.000698 1.329367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341121 0.000000 3 C 2.439860 2.842241 0.000000 4 C 1.462016 2.440061 1.340706 0.000000 5 H 1.087685 2.128485 3.389333 2.182394 0.000000 6 H 2.182488 3.389603 2.127655 1.087531 2.448807 7 C 2.501833 1.499831 2.575544 2.917743 3.500406 8 H 3.205869 2.128022 3.300336 3.679361 4.122156 9 H 3.226623 2.131222 3.328751 3.712768 4.141801 10 C 2.917786 2.575721 1.499513 2.501379 4.003485 11 H 3.710679 3.327755 2.128959 3.223638 4.773893 12 H 3.680785 3.301270 2.128832 3.206949 4.739038 13 H 3.443919 3.930843 1.088701 2.126524 4.301188 14 H 2.127028 1.088775 3.930924 3.444240 2.492771 15 C 4.019768 4.181063 3.672536 3.749155 4.564803 16 H 4.582070 4.658500 3.646848 4.077398 5.278405 17 C 3.769448 3.698373 4.163251 4.005050 4.190156 18 H 4.097869 3.675101 4.645513 4.571345 4.559898 19 O 4.093212 4.667008 3.869070 3.633659 4.401823 20 O 3.656750 3.896565 4.651545 4.079685 3.699581 21 C 3.823072 4.477331 4.456956 3.804706 3.793306 22 H 4.868376 5.528398 5.506786 4.849763 4.721427 23 H 3.184725 4.097262 4.081508 3.169045 2.977970 6 7 8 9 10 6 H 0.000000 7 C 4.003270 0.000000 8 H 4.736048 1.110385 0.000000 9 H 4.777204 1.110485 1.768932 0.000000 10 C 3.499569 1.543004 2.176952 2.176079 0.000000 11 H 4.136718 2.175856 2.271419 2.863623 1.109999 12 H 4.124371 2.177108 2.893618 2.271409 1.110688 13 H 2.491610 3.542268 4.187653 4.220335 2.191881 14 H 4.301692 2.192327 2.513100 2.499739 3.542595 15 C 4.151587 4.137185 3.804624 5.230598 3.892272 16 H 4.523402 4.283170 3.932516 5.319914 3.739768 17 C 4.532603 3.881543 3.385964 4.931084 4.153574 18 H 5.252253 3.732040 2.996468 4.662983 4.302730 19 O 3.653639 4.931662 4.843609 6.038840 4.563423 20 O 4.368881 4.556738 4.270536 5.584460 4.946600 21 C 3.751832 5.144989 5.079950 6.221204 5.154684 22 H 4.678780 6.214662 6.083086 7.290509 6.224277 23 H 2.940209 4.968644 5.131307 5.988993 4.976161 11 12 13 14 15 11 H 0.000000 12 H 1.769398 0.000000 13 H 2.496729 2.514355 0.000000 14 H 4.219311 4.189107 5.019463 0.000000 15 C 3.441304 4.952618 4.024662 4.828968 0.000000 16 H 3.042688 4.690648 3.781247 5.404067 1.067635 17 C 3.865659 5.253154 4.792939 4.072618 1.345573 18 H 3.992107 5.348651 5.374881 3.833811 2.244950 19 O 4.320815 5.593710 4.079662 5.360996 1.403477 20 O 4.903574 6.050309 5.328321 4.130619 2.260528 21 C 5.134945 6.225125 4.909798 4.949223 2.289434 22 H 6.138348 7.295612 5.878281 5.921109 3.013728 23 H 5.181656 5.983047 4.577035 4.607161 2.974459 16 17 18 19 20 16 H 0.000000 17 C 2.245051 0.000000 18 H 2.898670 1.067459 0.000000 19 O 2.065805 2.260400 3.321157 0.000000 20 O 3.321430 1.403367 2.065294 2.333655 0.000000 21 C 3.260757 2.289235 3.260238 1.458714 1.458575 22 H 3.922516 3.013441 3.921877 2.082759 2.082490 23 H 3.874458 2.974267 3.873870 2.084146 2.083908 21 22 23 21 C 0.000000 22 H 1.096787 0.000000 23 H 1.098410 1.868964 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 1.201749 0.751550 1.358756 2 6 0 1.704824 1.424498 0.313452 3 6 0 1.679665 -1.417412 0.348750 4 6 0 1.182916 -0.710267 1.373776 5 1 0 0.788645 1.259121 2.227535 6 1 0 0.747268 -1.189254 2.247565 7 6 0 2.273675 0.754383 -0.901804 8 1 0 1.700696 1.096757 -1.789176 9 1 0 3.310088 1.122365 -1.055472 10 6 0 2.285116 -0.788257 -0.870321 11 1 0 1.753165 -1.173927 -1.764963 12 1 0 3.331820 -1.147188 -0.966274 13 1 0 1.671798 -2.506079 0.345109 14 1 0 1.724665 2.512768 0.286880 15 6 0 -1.596345 -0.688302 -1.142450 16 1 0 -1.274520 -1.474775 -1.788773 17 6 0 -1.597807 0.657104 -1.163605 18 1 0 -1.277562 1.423540 -1.834044 19 8 0 -2.169305 -1.164157 0.047099 20 8 0 -2.171532 1.169206 0.010291 21 6 0 -2.512837 0.014991 0.834146 22 1 0 -3.597309 0.016694 0.998036 23 1 0 -1.877800 0.029857 1.730256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7378027 0.7158588 0.6966552 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.8390543108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 -0.017819 -0.003298 -0.001719 Ang= -2.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.562932358752E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9985 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 -0.000048009 -0.000072477 -0.000028875 2 6 0.000056376 -0.000093928 -0.000012088 3 6 0.000179402 -0.000218212 -0.000241715 4 6 -0.000299201 0.000362622 0.000273432 5 1 0.000091734 0.000070854 0.000033420 6 1 -0.000011771 -0.000071845 0.000117360 7 6 -0.000143333 0.000077088 0.000035037 8 1 0.000076992 0.000027430 -0.000004152 9 1 0.000013584 0.000026067 0.000011022 10 6 -0.000128449 0.000038160 -0.000050268 11 1 0.000218854 -0.000062437 -0.000132173 12 1 0.000060570 -0.000000190 0.000021757 13 1 -0.000023301 -0.000075706 -0.000027132 14 1 -0.000023895 -0.000011986 -0.000031802 15 6 -0.000098342 0.000124165 0.000059156 16 1 -0.000058159 0.000038310 0.000119476 17 6 -0.000024912 -0.000152315 0.000041086 18 1 -0.000018826 0.000015081 0.000034768 19 8 0.000020034 0.000057360 0.000010906 20 8 0.000005756 -0.000020662 0.000022944 21 6 0.000151631 -0.000023139 -0.000165550 22 1 -0.000011304 -0.000019777 0.000005546 23 1 0.000014567 -0.000014461 -0.000092154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362622 RMS 0.000105391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474605 RMS 0.000059449 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 17 18 DE= 3.73D-05 DEPred=-6.12D-05 R=-6.09D-01 Trust test=-6.09D-01 RLast= 7.94D-01 DXMaxT set to 2.61D-01 ITU= -1 -1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- -0.21189 0.00000 0.00081 0.00478 0.00692 Eigenvalues --- 0.00857 0.01028 0.01085 0.01421 0.01587 Eigenvalues --- 0.01712 0.01762 0.01886 0.01982 0.02356 Eigenvalues --- 0.02362 0.03147 0.03269 0.03523 0.04164 Eigenvalues --- 0.04848 0.05166 0.05530 0.06057 0.06200 Eigenvalues --- 0.07173 0.07571 0.08055 0.08407 0.08892 Eigenvalues --- 0.09347 0.11510 0.12511 0.15027 0.16002 Eigenvalues --- 0.16028 0.18028 0.19029 0.20758 0.21652 Eigenvalues --- 0.22683 0.27226 0.30233 0.31159 0.31326 Eigenvalues --- 0.32003 0.32334 0.32521 0.32593 0.33119 Eigenvalues --- 0.34051 0.34606 0.34799 0.34966 0.35164 Eigenvalues --- 0.35403 0.36188 0.36710 0.40804 0.42853 Eigenvalues --- 0.48837 0.51515 0.55294 Eigenvalue 2 is 2.72D-06 Eigenvector: R18 R15 R11 D41 D39 1 -0.70164 -0.43979 0.16411 -0.13126 -0.13013 D44 D42 D40 D43 D38 1 -0.12839 -0.12726 -0.12470 -0.12183 -0.11816 Use linear search instead of GDIIS. RFO step: Lambda=-2.11887489D-01 EMin=-2.11885964D-01 I= 1 Eig= -2.12D-01 Dot1= -3.41D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.41D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.04D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.261) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06099478 RMS(Int)= 0.00649779 Iteration 2 RMS(Cart)= 0.00790448 RMS(Int)= 0.00080835 Iteration 3 RMS(Cart)= 0.00002915 RMS(Int)= 0.00080813 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00080813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53435 -0.00001 0.00000 -0.00596 -0.00579 2.52856 R2 2.76281 -0.00006 0.00000 -0.09123 -0.09061 2.67220 R3 2.05543 0.00000 0.00000 -0.04992 -0.04918 2.00624 R4 2.83427 -0.00007 0.00000 -0.03188 -0.03165 2.80262 R5 2.05749 -0.00001 0.00000 0.00920 0.00920 2.06669 R6 2.53357 0.00047 0.00000 0.27263 0.27239 2.80595 R7 2.83367 0.00012 0.00000 0.15036 0.14975 2.98342 R8 2.05735 0.00008 0.00000 0.02607 0.02607 2.08342 R9 2.05514 0.00007 0.00000 0.19544 0.19490 2.25004 R10 5.62755 0.00002 0.00000 0.01223 0.00971 5.63725 R11 5.55619 -0.00004 0.00000 -0.09453 -0.09253 5.46366 R12 2.09832 -0.00003 0.00000 0.00401 0.00414 2.10246 R13 2.09851 0.00002 0.00000 0.00947 0.00947 2.10799 R14 2.91585 0.00007 0.00000 0.04682 0.04697 2.96282 R15 5.66250 -0.00001 0.00000 -0.03660 -0.03640 5.62611 R16 2.09759 0.00005 0.00000 0.07731 0.07741 2.17500 R17 2.09890 0.00006 0.00000 0.01956 0.01956 2.11845 R18 5.74985 0.00006 0.00000 0.05269 0.05284 5.80269 R19 2.01754 -0.00006 0.00000 -0.11246 -0.11272 1.90481 R20 2.54276 -0.00014 0.00000 -0.04697 -0.04781 2.49495 R21 2.65219 -0.00011 0.00000 -0.14455 -0.14452 2.50767 R22 2.01721 -0.00001 0.00000 -0.01519 -0.01519 2.00202 R23 2.65198 -0.00010 0.00000 -0.01508 -0.01525 2.63673 R24 2.75657 -0.00013 0.00000 -0.13870 -0.13831 2.61826 R25 2.75631 -0.00009 0.00000 -0.05392 -0.05324 2.70306 R26 2.07263 0.00001 0.00000 0.02550 0.02550 2.09813 R27 2.07569 -0.00007 0.00000 -0.00168 -0.00171 2.07399 A1 2.11128 0.00001 0.00000 0.04758 0.04785 2.15913 A2 2.13043 -0.00003 0.00000 -0.00554 -0.00598 2.12444 A3 2.04147 0.00002 0.00000 -0.04202 -0.04187 1.99961 A4 2.15271 0.00011 0.00000 0.05953 0.06023 2.21294 A5 2.12634 -0.00004 0.00000 -0.02510 -0.02551 2.10083 A6 2.00413 -0.00007 0.00000 -0.03449 -0.03489 1.96924 A7 2.15299 -0.00004 0.00000 -0.00371 -0.00467 2.14832 A8 2.12622 0.00003 0.00000 -0.00025 0.00021 2.12643 A9 2.00398 0.00001 0.00000 0.00397 0.00442 2.00839 A10 2.11151 -0.00007 0.00000 -0.06667 -0.06633 2.04517 A11 2.04181 0.00005 0.00000 0.01008 0.00960 2.05141 A12 2.12986 0.00002 0.00000 0.05659 0.05673 2.18659 A13 1.58486 -0.00007 0.00000 -0.01609 -0.01817 1.56669 A14 1.60447 -0.00008 0.00000 -0.05618 -0.05665 1.54781 A15 1.89025 0.00001 0.00000 0.00941 0.00960 1.89985 A16 1.89447 -0.00003 0.00000 -0.00728 -0.00764 1.88682 A17 2.01858 0.00002 0.00000 0.00742 0.00761 2.02619 A18 1.84298 -0.00001 0.00000 -0.02623 -0.02597 1.81702 A19 1.90540 0.00001 0.00000 0.00369 0.00293 1.90833 A20 1.90413 0.00000 0.00000 0.00960 0.00984 1.91397 A21 2.16334 -0.00005 0.00000 -0.01080 -0.01113 2.15221 A22 2.01869 -0.00004 0.00000 -0.04403 -0.04470 1.97399 A23 1.89227 0.00003 0.00000 0.00200 0.00204 1.89431 A24 1.89141 0.00000 0.00000 0.01842 0.01900 1.91041 A25 1.90432 0.00003 0.00000 0.03658 0.03734 1.94166 A26 1.90531 0.00000 0.00000 0.00954 0.00977 1.91508 A27 1.84389 -0.00003 0.00000 -0.02134 -0.02182 1.82208 A28 2.11476 -0.00018 0.00000 -0.08599 -0.08582 2.02894 A29 2.38528 -0.00002 0.00000 0.03382 0.03341 2.41868 A30 1.96752 -0.00003 0.00000 -0.07911 -0.07848 1.88904 A31 1.93039 0.00005 0.00000 0.04530 0.04503 1.97542 A32 1.79505 0.00011 0.00000 0.04815 0.04779 1.84284 A33 2.38541 0.00004 0.00000 0.02473 0.02416 2.40957 A34 1.93067 0.00001 0.00000 -0.01734 -0.01778 1.91289 A35 1.96710 -0.00005 0.00000 -0.00739 -0.00637 1.96073 A36 1.78286 0.00002 0.00000 0.00751 0.00544 1.78830 A37 1.85394 -0.00006 0.00000 -0.02920 -0.02912 1.82482 A38 1.85394 -0.00005 0.00000 -0.07096 -0.07044 1.78350 A39 1.85439 0.00006 0.00000 0.07276 0.07279 1.92717 A40 1.89098 0.00000 0.00000 -0.02038 -0.02077 1.87021 A41 1.89121 -0.00002 0.00000 0.01614 0.01615 1.90737 A42 1.89077 -0.00001 0.00000 -0.01294 -0.01268 1.87809 A43 1.89106 0.00000 0.00000 -0.00143 -0.00464 1.88642 A44 2.03725 -0.00002 0.00000 -0.04248 -0.04278 1.99447 A45 0.85311 0.00002 0.00000 -0.01003 -0.00904 0.84406 A46 2.29092 -0.00001 0.00000 -0.03756 -0.03750 2.25343 A47 2.28379 0.00003 0.00000 0.04231 0.04438 2.32817 D1 0.00318 -0.00001 0.00000 0.01652 0.01631 0.01949 D2 3.14012 0.00000 0.00000 0.00020 -0.00012 3.14000 D3 -3.13497 -0.00004 0.00000 0.00987 0.00980 -3.12517 D4 0.00197 -0.00003 0.00000 -0.00645 -0.00663 -0.00467 D5 0.01128 0.00000 0.00000 -0.00940 -0.00792 0.00336 D6 -3.12689 -0.00003 0.00000 -0.00857 -0.00711 -3.13399 D7 -3.13359 0.00002 0.00000 -0.00302 -0.00178 -3.13537 D8 0.01144 -0.00001 0.00000 -0.00219 -0.00096 0.01047 D9 2.06963 0.00001 0.00000 -0.00696 -0.00546 2.06417 D10 -1.06865 -0.00001 0.00000 -0.01351 -0.01157 -1.08023 D11 2.11616 0.00004 0.00000 0.00643 0.00593 2.12209 D12 -2.17417 0.00001 0.00000 -0.02321 -0.02349 -2.19766 D13 -0.02819 0.00001 0.00000 -0.01104 -0.01114 -0.03933 D14 -1.02108 0.00003 0.00000 0.02171 0.02132 -0.99977 D15 0.97177 0.00000 0.00000 -0.00794 -0.00810 0.96367 D16 3.11776 0.00000 0.00000 0.00424 0.00425 3.12201 D17 0.00224 0.00001 0.00000 -0.00446 -0.00528 -0.00304 D18 3.14023 0.00004 0.00000 -0.00545 -0.00629 3.13394 D19 -3.14052 0.00000 0.00000 0.00750 0.00677 -3.13374 D20 -0.00253 0.00002 0.00000 0.00652 0.00577 0.00324 D21 -0.02730 -0.00001 0.00000 0.01122 0.01094 -0.01636 D22 -2.17188 -0.00005 0.00000 -0.00735 -0.00797 -2.17985 D23 2.11791 -0.00003 0.00000 0.00717 0.00682 2.12473 D24 3.11539 0.00001 0.00000 0.00002 -0.00037 3.11502 D25 0.97081 -0.00003 0.00000 -0.01855 -0.01928 0.95153 D26 -1.02259 -0.00002 0.00000 -0.00403 -0.00448 -1.02707 D27 1.07950 0.00004 0.00000 0.05035 0.05117 1.13067 D28 -2.05863 0.00001 0.00000 0.05145 0.05233 -2.00630 D29 1.03771 0.00002 0.00000 0.09428 0.09634 1.13405 D30 -0.93284 -0.00004 0.00000 0.01711 0.01592 -0.91693 D31 -1.03531 0.00002 0.00000 0.01542 0.01795 -1.01736 D32 0.94966 -0.00001 0.00000 -0.06859 -0.06936 0.88030 D33 -0.72601 0.00000 0.00000 -0.00099 -0.00194 -0.72796 D34 -2.75255 0.00003 0.00000 0.01622 0.01545 -2.73710 D35 1.48557 0.00003 0.00000 0.01720 0.01634 1.50191 D36 0.03810 0.00000 0.00000 -0.00426 -0.00386 0.03425 D37 2.17631 0.00004 0.00000 -0.00427 -0.00475 2.17156 D38 -2.09975 0.00002 0.00000 -0.00454 -0.00450 -2.10425 D39 -2.09821 -0.00003 0.00000 -0.02492 -0.02455 -2.12276 D40 0.03999 0.00001 0.00000 -0.02493 -0.02544 0.01455 D41 2.04712 0.00000 0.00000 -0.02520 -0.02519 2.02193 D42 2.17898 -0.00002 0.00000 -0.00094 -0.00056 2.17842 D43 -1.96600 0.00002 0.00000 -0.00095 -0.00145 -1.96745 D44 0.04113 0.00001 0.00000 -0.00122 -0.00120 0.03993 D45 -0.56237 0.00005 0.00000 0.04063 0.04067 -0.52170 D46 0.73833 0.00002 0.00000 0.01974 0.01872 0.75705 D47 -1.47404 0.00002 0.00000 0.04896 0.04843 -1.42561 D48 2.76275 0.00002 0.00000 0.03116 0.03053 2.79328 D49 0.54240 0.00005 0.00000 0.05341 0.05326 0.59566 D50 1.17264 -0.00005 0.00000 -0.04734 -0.04782 1.12482 D51 -1.96720 -0.00007 0.00000 -0.06112 -0.06116 -2.02836 D52 -0.00031 -0.00001 0.00000 -0.00574 -0.00594 -0.00625 D53 -3.13969 -0.00001 0.00000 -0.00641 -0.00667 3.13682 D54 3.13955 0.00001 0.00000 0.00775 0.00776 -3.13588 D55 0.00017 0.00001 0.00000 0.00708 0.00703 0.00720 D56 3.10910 0.00002 0.00000 0.01090 0.01037 3.11946 D57 -0.03121 0.00001 0.00000 0.00077 0.00074 -0.03047 D58 -1.16714 0.00003 0.00000 0.00299 0.00432 -1.16282 D59 1.97221 0.00003 0.00000 0.00366 0.00506 1.97726 D60 0.03094 -0.00002 0.00000 -0.01316 -0.01237 0.01857 D61 -3.10900 -0.00002 0.00000 -0.01371 -0.01294 -3.12195 D62 0.04853 -0.00002 0.00000 -0.00632 -0.00646 0.04207 D63 2.07695 0.00000 0.00000 0.00604 0.00572 2.08267 D64 -1.98033 -0.00004 0.00000 -0.04992 -0.05037 -2.03070 D65 -0.04843 0.00002 0.00000 0.01123 0.01098 -0.03745 D66 -2.07699 0.00000 0.00000 0.00389 0.00383 -2.07316 D67 1.98053 0.00003 0.00000 0.06664 0.06750 2.04803 D68 1.57807 0.00002 0.00000 -0.00551 -0.00648 1.57159 D69 0.41656 -0.00001 0.00000 0.00550 0.00644 0.42300 D70 -0.42691 -0.00004 0.00000 -0.09862 -0.09945 -0.52636 D71 -1.58842 -0.00007 0.00000 -0.08761 -0.08653 -1.67495 D72 -2.56581 -0.00001 0.00000 -0.04991 -0.05071 -2.61652 D73 2.55586 -0.00004 0.00000 -0.03890 -0.03778 2.51808 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000059 0.000300 YES Maximum Displacement 0.369557 0.001800 NO RMS Displacement 0.064666 0.001200 NO Predicted change in Energy=-3.846079D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927780 0.711791 1.581680 2 6 0 1.626152 1.376086 0.653575 3 6 0 1.627403 -1.466401 0.639043 4 6 0 0.864687 -0.698916 1.655903 5 1 0 0.372640 1.218543 2.331439 6 1 0 0.202728 -1.175459 2.523318 7 6 0 2.421006 0.786401 -0.450969 8 1 0 2.029085 1.168340 -1.419648 9 1 0 3.455053 1.200884 -0.393632 10 6 0 2.482152 -0.779594 -0.496814 11 1 0 2.127217 -1.181259 -1.515340 12 1 0 3.547730 -1.119086 -0.419279 13 1 0 1.626232 -2.568750 0.620984 14 1 0 1.635577 2.469665 0.646267 15 6 0 -1.307492 -0.638260 -1.388070 16 1 0 -0.910499 -1.409554 -1.901425 17 6 0 -1.304136 0.681508 -1.424387 18 1 0 -0.875007 1.452607 -2.010588 19 8 0 -2.050184 -1.131939 -0.405408 20 8 0 -2.094269 1.180277 -0.388159 21 6 0 -2.530193 -0.016806 0.262232 22 1 0 -3.638202 -0.048983 0.198974 23 1 0 -2.136747 -0.010510 1.286773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338054 0.000000 3 C 2.474380 2.842525 0.000000 4 C 1.414067 2.426958 1.484847 0.000000 5 H 1.061658 2.100319 3.412853 2.091677 0.000000 6 H 2.230268 3.468783 2.380092 1.190669 2.407683 7 C 2.523282 1.483085 2.625461 3.011179 3.482003 8 H 3.229440 2.122209 3.367702 3.781730 4.100852 9 H 3.244715 2.114762 3.394279 3.810489 4.114316 10 C 2.993399 2.589033 1.578756 2.693861 4.054826 11 H 3.822803 3.390468 2.229907 3.447233 4.861615 12 H 3.770953 3.327066 2.219984 3.417841 4.807511 13 H 3.488943 3.944971 1.102497 2.268762 4.340592 14 H 2.113313 1.093644 3.936081 3.413728 2.449514 15 C 3.954554 4.102703 3.661777 3.740028 4.483894 16 H 4.473410 4.552188 3.591400 4.038672 5.144947 17 C 3.744170 3.658819 4.179136 4.012176 4.148038 18 H 4.086960 3.655053 4.669390 4.593336 4.523782 19 O 4.026926 4.574612 3.837627 3.596246 4.345707 20 O 3.637655 3.868473 4.680907 4.057706 3.671964 21 C 3.772184 4.400966 4.419153 3.732667 3.772816 22 H 4.831030 5.472742 5.470771 4.777140 4.716024 23 H 3.162280 4.059925 4.087541 3.101414 2.983106 6 7 8 9 10 6 H 0.000000 7 C 4.197146 0.000000 8 H 4.937201 1.112573 0.000000 9 H 4.973250 1.115498 1.757029 0.000000 10 C 3.804429 1.567859 2.202576 2.208954 0.000000 11 H 4.473751 2.256298 2.353593 2.948895 1.150960 12 H 4.455456 2.213909 2.922215 2.321963 1.121037 13 H 2.754359 3.610787 4.276951 4.310936 2.276653 14 H 4.343190 2.157361 2.473116 2.449834 3.546972 15 C 4.227091 4.099940 3.794410 5.201268 3.895601 16 H 4.568635 4.245582 3.939391 5.305268 3.725568 17 C 4.615555 3.851653 3.368589 4.897151 4.163074 18 H 5.350191 3.706742 2.977208 4.628966 4.306361 19 O 3.695260 4.865556 4.791701 5.979116 4.546929 20 O 4.393449 4.532857 4.250431 5.549363 4.979611 21 C 3.731467 5.066376 5.002030 6.142971 5.126558 22 H 4.628636 6.150959 6.018302 7.226868 6.202955 23 H 2.891244 4.942461 5.105737 5.963175 5.010678 11 12 13 14 15 11 H 0.000000 12 H 1.795292 0.000000 13 H 2.596151 2.622180 0.000000 14 H 4.271241 4.203672 5.038487 0.000000 15 C 3.479694 4.974226 4.045964 4.739132 0.000000 16 H 3.070651 4.707115 3.760490 5.293541 1.007984 17 C 3.905427 5.271905 4.830609 4.015847 1.320272 18 H 4.024409 5.357842 5.417811 3.794247 2.224028 19 O 4.322622 5.597946 4.078473 5.259506 1.327002 20 O 4.966723 6.092635 5.377332 4.079744 2.219441 21 C 5.119295 6.214549 4.890500 4.866585 2.145856 22 H 6.120538 7.291432 5.851631 5.861433 2.880654 23 H 5.234871 6.037618 4.598682 4.559818 2.869933 16 17 18 19 20 16 H 0.000000 17 C 2.180609 0.000000 18 H 2.864463 1.059423 0.000000 19 O 1.901057 2.209863 3.261521 0.000000 20 O 3.224673 1.395296 2.047692 2.312700 0.000000 21 C 3.040488 2.198987 3.172464 1.385523 1.430400 22 H 3.701783 2.935436 3.843460 2.014913 2.059013 23 H 3.691288 2.919335 3.821686 2.031888 2.055523 21 22 23 21 C 0.000000 22 H 1.110280 0.000000 23 H 1.097507 1.854496 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 1.169819 0.535111 1.466640 2 6 0 1.672340 1.333232 0.517500 3 6 0 1.695068 -1.483398 0.135366 4 6 0 1.134116 -0.875078 1.368269 5 1 0 0.763816 0.925245 2.366681 6 1 0 0.654139 -1.478219 2.275758 7 6 0 2.246569 0.913265 -0.783818 8 1 0 1.673576 1.400489 -1.603642 9 1 0 3.268948 1.351214 -0.869127 10 6 0 2.311203 -0.631744 -1.042569 11 1 0 1.771684 -0.914037 -2.019267 12 1 0 3.374830 -0.942897 -1.211700 13 1 0 1.699883 -2.574216 -0.024612 14 1 0 1.670855 2.418806 0.650094 15 6 0 -1.579973 -0.505022 -1.178215 16 1 0 -1.281782 -1.192329 -1.852547 17 6 0 -1.594888 0.808270 -1.043457 18 1 0 -1.292241 1.660532 -1.595210 19 8 0 -2.117033 -1.142271 -0.145541 20 8 0 -2.176757 1.146808 0.178701 21 6 0 -2.470172 -0.136114 0.739114 22 1 0 -3.569546 -0.196684 0.882051 23 1 0 -1.888328 -0.245334 1.663262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7278648 0.7227964 0.7075926 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.5839490341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997254 -0.073936 0.002390 -0.003531 Ang= -8.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.177425930485E-02 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001705427 0.009122082 -0.000927541 2 6 0.000086846 0.012210109 -0.003128837 3 6 -0.040814758 0.064280155 0.052920113 4 6 0.046513383 -0.103702525 -0.063237181 5 1 -0.008130055 0.012747085 0.011211573 6 1 0.031585257 0.012888725 -0.041184183 7 6 0.006451508 -0.021778963 -0.008365736 8 1 -0.000724040 -0.002186484 0.000865452 9 1 -0.000873768 -0.003606313 0.000160210 10 6 -0.027697147 -0.009504297 0.023712169 11 1 0.003890309 0.009760110 0.021921609 12 1 -0.010437549 0.002317007 0.002832442 13 1 -0.000964157 0.016800200 0.002110597 14 1 -0.000530119 0.000595605 0.001142383 15 6 0.032794403 -0.010851506 -0.044156324 16 1 0.022134006 -0.024832299 -0.028240000 17 6 0.010082868 0.045995936 -0.014759911 18 1 0.003261862 0.002765316 -0.004020484 19 8 -0.019975054 -0.053156894 0.028182902 20 8 0.002510614 0.013924064 -0.003693833 21 6 -0.051573824 0.023630563 0.059004714 22 1 -0.000735274 0.001987966 0.002509837 23 1 0.001439258 0.000594358 0.005140030 ------------------------------------------------------------------- Cartesian Forces: Max 0.103702525 RMS 0.027051280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.118861555 RMS 0.016349111 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 19 17 ITU= 0 -1 -1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98264. Iteration 1 RMS(Cart)= 0.08381950 RMS(Int)= 0.02612127 Iteration 2 RMS(Cart)= 0.02529984 RMS(Int)= 0.00380245 Iteration 3 RMS(Cart)= 0.00386502 RMS(Int)= 0.00003899 Iteration 4 RMS(Cart)= 0.00000569 RMS(Int)= 0.00003875 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52856 -0.00221 0.00584 0.00000 0.00586 2.53442 R2 2.67220 0.02375 0.09105 0.00000 0.09106 2.76326 R3 2.00624 0.01240 0.04905 0.00000 0.04906 2.05530 R4 2.80262 -0.00281 0.03217 0.00000 0.03217 2.83480 R5 2.06669 0.00058 -0.00955 0.00000 -0.00955 2.05714 R6 2.80595 -0.11886 -0.27075 0.00000 -0.27079 2.53517 R7 2.98342 -0.03804 -0.14899 0.00000 -0.14902 2.83439 R8 2.08342 -0.01683 -0.02598 0.00000 -0.02598 2.05744 R9 2.25004 -0.03922 -0.19520 0.00000 -0.19524 2.05480 R10 5.63725 -0.00352 -0.00603 0.00000 -0.00594 5.63131 R11 5.46366 0.00913 -0.08453 0.00000 -0.08464 5.37902 R12 2.10246 0.00187 -0.00314 0.00000 -0.00317 2.09929 R13 2.10799 -0.00214 -0.01111 0.00000 -0.01111 2.09687 R14 2.96282 -0.01905 -0.04673 0.00000 -0.04672 2.91610 R15 5.62611 0.00420 0.35818 0.00000 0.35813 5.98424 R16 2.17500 -0.02068 -0.07756 0.00000 -0.07754 2.09746 R17 2.11845 -0.01043 -0.01971 0.00000 -0.01971 2.09874 R18 5.80269 -0.01074 0.48108 0.00000 0.48115 6.28384 R19 1.90481 0.03116 0.11329 0.00000 0.11331 2.01812 R20 2.49495 0.04781 0.04733 0.00000 0.04733 2.54228 R21 2.50767 0.06998 0.14409 0.00000 0.14412 2.65179 R22 2.00202 0.00544 0.01554 0.00000 0.01552 2.01754 R23 2.63673 0.03173 0.01469 0.00000 0.01468 2.65141 R24 2.61826 0.05013 0.13850 0.00000 0.13852 2.75678 R25 2.70306 0.03213 0.05282 0.00000 0.05280 2.75587 R26 2.09813 0.00053 -0.02548 0.00000 -0.02548 2.07265 R27 2.07399 0.00081 0.00150 0.00000 0.00149 2.07548 A1 2.15913 -0.00903 -0.04820 0.00000 -0.04822 2.11091 A2 2.12444 0.00286 0.00620 0.00000 0.00618 2.13062 A3 1.99961 0.00617 0.04199 0.00000 0.04204 2.04164 A4 2.21294 -0.01997 -0.06148 0.00000 -0.06148 2.15146 A5 2.10083 0.00870 0.02617 0.00000 0.02617 2.12700 A6 1.96924 0.01132 0.03539 0.00000 0.03540 2.00464 A7 2.14832 0.01186 0.00330 0.00000 0.00333 2.15165 A8 2.12643 -0.00803 0.00053 0.00000 0.00052 2.12695 A9 2.00839 -0.00379 -0.00380 0.00000 -0.00382 2.00457 A10 2.04517 0.01360 0.06613 0.00000 0.06614 2.11132 A11 2.05141 -0.00720 -0.00875 0.00000 -0.00868 2.04273 A12 2.18659 -0.00638 -0.05738 0.00000 -0.05746 2.12913 A13 1.56669 0.00791 0.05111 0.00000 0.05120 1.61788 A14 1.54781 0.01866 0.14052 0.00000 0.14048 1.68829 A15 1.89985 0.00122 -0.01632 0.00000 -0.01636 1.88349 A16 1.88682 -0.00066 0.01463 0.00000 0.01468 1.90150 A17 2.02619 -0.00412 -0.00945 0.00000 -0.00945 2.01674 A18 1.81702 0.00057 0.02826 0.00000 0.02824 1.84525 A19 1.90833 0.00450 -0.00381 0.00000 -0.00375 1.90459 A20 1.91397 -0.00107 -0.00934 0.00000 -0.00938 1.90459 A21 2.15221 0.00006 0.03426 0.00000 0.03428 2.18650 A22 1.97399 0.00758 0.04260 0.00000 0.04265 2.01665 A23 1.89431 0.00206 -0.00265 0.00000 -0.00267 1.89164 A24 1.91041 -0.00158 -0.01991 0.00000 -0.01995 1.89045 A25 1.94166 -0.00273 -0.04045 0.00000 -0.04044 1.90121 A26 1.91508 -0.00327 -0.00687 0.00000 -0.00690 1.90818 A27 1.82208 -0.00287 0.02625 0.00000 0.02628 1.84836 A28 2.02894 0.01863 -0.00851 0.00000 -0.00847 2.02047 A29 2.41868 0.00630 -0.03454 0.00000 -0.03457 2.38411 A30 1.88904 0.00716 0.07976 0.00000 0.07979 1.96882 A31 1.97542 -0.01339 -0.04517 0.00000 -0.04518 1.93024 A32 1.84284 -0.02058 -0.04809 0.00000 -0.04801 1.79483 A33 2.40957 -0.00828 -0.02366 0.00000 -0.02364 2.38592 A34 1.91289 -0.00102 0.01795 0.00000 0.01797 1.93086 A35 1.96073 0.00929 0.00571 0.00000 0.00567 1.96640 A36 1.78830 -0.00466 -0.03553 0.00000 -0.03549 1.75281 A37 1.82482 0.00534 0.02950 0.00000 0.02950 1.85432 A38 1.78350 0.02008 0.07089 0.00000 0.07089 1.85439 A39 1.92717 -0.01108 -0.07310 0.00000 -0.07311 1.85407 A40 1.87021 0.00138 0.02113 0.00000 0.02118 1.89138 A41 1.90737 -0.00197 -0.01637 0.00000 -0.01643 1.89094 A42 1.87809 0.00674 0.01176 0.00000 0.01173 1.88982 A43 1.88642 0.00018 0.00584 0.00000 0.00594 1.89236 A44 1.99447 0.00416 0.04259 0.00000 0.04260 2.03707 A45 0.84406 0.00090 0.02286 0.00000 0.02288 0.86695 A46 2.25343 0.00503 0.03385 0.00000 0.03380 2.28722 A47 2.32817 -0.01626 -0.06478 0.00000 -0.06487 2.26330 D1 0.01949 -0.00358 0.00043 0.00000 0.00044 0.01994 D2 3.14000 0.00006 0.00670 0.00000 0.00669 -3.13650 D3 -3.12517 -0.00590 0.00856 0.00000 0.00858 -3.11659 D4 -0.00467 -0.00226 0.01482 0.00000 0.01482 0.01016 D5 0.00336 0.00377 0.03550 0.00000 0.03545 0.03881 D6 -3.13399 0.00006 0.03500 0.00000 0.03497 -3.09902 D7 -3.13537 0.00595 0.02782 0.00000 0.02777 -3.10760 D8 0.01047 0.00223 0.02733 0.00000 0.02728 0.03775 D9 2.06417 0.00542 0.06246 0.00000 0.06238 2.12655 D10 -1.08023 0.00328 0.07014 0.00000 0.07006 -1.01016 D11 2.12209 0.00354 -0.09179 0.00000 -0.09179 2.03030 D12 -2.19766 0.00447 -0.05960 0.00000 -0.05962 -2.25728 D13 -0.03933 -0.00044 -0.06706 0.00000 -0.06710 -0.10643 D14 -0.99977 0.00012 -0.09765 0.00000 -0.09763 -1.09740 D15 0.96367 0.00106 -0.06546 0.00000 -0.06547 0.89821 D16 3.12201 -0.00385 -0.07292 0.00000 -0.07295 3.04906 D17 -0.00304 -0.00017 0.00266 0.00000 0.00270 -0.00034 D18 3.13394 0.00387 0.00334 0.00000 0.00337 3.13731 D19 -3.13374 -0.00405 -0.01489 0.00000 -0.01485 3.13459 D20 0.00324 -0.00002 -0.01421 0.00000 -0.01419 -0.01095 D21 -0.01636 -0.00371 -0.07080 0.00000 -0.07076 -0.08713 D22 -2.17985 -0.00696 -0.04586 0.00000 -0.04585 -2.22570 D23 2.12473 -0.00384 -0.06507 0.00000 -0.06506 2.05967 D24 3.11502 -0.00010 -0.05436 0.00000 -0.05432 3.06070 D25 0.95153 -0.00335 -0.02941 0.00000 -0.02940 0.92213 D26 -1.02707 -0.00023 -0.04863 0.00000 -0.04862 -1.07569 D27 1.13067 -0.01261 -0.08161 0.00000 -0.08157 1.04910 D28 -2.00630 -0.01671 -0.08245 0.00000 -0.08239 -2.08869 D29 1.13405 -0.01923 -0.13134 0.00000 -0.13136 1.00268 D30 -0.91693 0.00624 -0.03168 0.00000 -0.03161 -0.94854 D31 -1.01736 -0.00674 0.01867 0.00000 0.01858 -0.99878 D32 0.88030 0.01152 0.11969 0.00000 0.11967 0.99997 D33 -0.72796 -0.00083 0.03190 0.00000 0.03196 -0.69600 D34 -2.73710 -0.00089 0.00848 0.00000 0.00851 -2.72859 D35 1.50191 -0.00204 0.00620 0.00000 0.00627 1.50818 D36 0.03425 0.00412 0.09858 0.00000 0.09852 0.13276 D37 2.17156 0.01031 0.09471 0.00000 0.09468 2.26625 D38 -2.10425 0.00329 0.09964 0.00000 0.09962 -2.00463 D39 -2.12276 0.00186 0.13012 0.00000 0.13007 -1.99270 D40 0.01455 0.00806 0.12625 0.00000 0.12623 0.14078 D41 2.02193 0.00103 0.13118 0.00000 0.13117 2.15310 D42 2.17842 -0.00068 0.10361 0.00000 0.10357 2.28199 D43 -1.96745 0.00551 0.09974 0.00000 0.09974 -1.86772 D44 0.03993 -0.00152 0.10467 0.00000 0.10467 0.14460 D45 -0.52170 -0.01041 -0.06270 0.00000 -0.06265 -0.58435 D46 0.75705 -0.00447 -0.01971 0.00000 -0.01967 0.73739 D47 -1.42561 -0.01370 -0.04429 0.00000 -0.04431 -1.46991 D48 2.79328 -0.00680 -0.03061 0.00000 -0.03061 2.76267 D49 0.59566 -0.01123 -0.08444 0.00000 -0.08440 0.51126 D50 1.12482 0.00855 0.08490 0.00000 0.08492 1.20973 D51 -2.02836 0.01692 0.09392 0.00000 0.09391 -1.93445 D52 -0.00625 0.00343 0.00595 0.00000 0.00597 -0.00028 D53 3.13682 0.00648 0.00343 0.00000 0.00346 3.14028 D54 -3.13588 -0.00532 -0.00348 0.00000 -0.00344 -3.13932 D55 0.00720 -0.00227 -0.00600 0.00000 -0.00596 0.00124 D56 3.11946 -0.00550 -0.00137 0.00000 -0.00138 3.11809 D57 -0.03047 0.00064 0.00509 0.00000 0.00506 -0.02541 D58 -1.16282 -0.00091 -0.02401 0.00000 -0.02400 -1.18682 D59 1.97726 -0.00402 -0.02145 0.00000 -0.02144 1.95582 D60 0.01857 0.00288 0.00495 0.00000 0.00490 0.02348 D61 -3.12195 0.00510 0.00310 0.00000 0.00307 -3.11888 D62 0.04207 0.00105 -0.00361 0.00000 -0.00360 0.03847 D63 2.08267 0.00396 -0.01685 0.00000 -0.01686 2.06581 D64 -2.03070 0.00872 0.03910 0.00000 0.03910 -1.99160 D65 -0.03745 -0.00248 -0.00034 0.00000 -0.00032 -0.03777 D66 -2.07316 -0.00202 0.00700 0.00000 0.00699 -2.06617 D67 2.04803 -0.01125 -0.05664 0.00000 -0.05669 1.99135 D68 1.57159 -0.00002 0.00003 0.00000 0.00002 1.57161 D69 0.42300 0.00289 -0.01866 0.00000 -0.01873 0.40427 D70 -0.52636 0.01441 0.09283 0.00000 0.09283 -0.43353 D71 -1.67495 0.01731 0.07414 0.00000 0.07408 -1.60087 D72 -2.61652 0.00310 0.04443 0.00000 0.04443 -2.57209 D73 2.51808 0.00601 0.02575 0.00000 0.02568 2.54376 Item Value Threshold Converged? Maximum Force 0.118862 0.000450 NO RMS Force 0.016349 0.000300 NO Maximum Displacement 0.569627 0.001800 NO RMS Displacement 0.101833 0.001200 NO Predicted change in Energy=-2.079835D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.958345 0.737444 1.541719 2 6 0 1.700369 1.424490 0.660770 3 6 0 1.635872 -1.417047 0.616532 4 6 0 0.907501 -0.723447 1.504315 5 1 0 0.366792 1.232244 2.308632 6 1 0 0.254106 -1.213862 2.221884 7 6 0 2.501310 0.771542 -0.426649 8 1 0 2.085022 1.100960 -1.402498 9 1 0 3.538955 1.163361 -0.394680 10 6 0 2.541821 -0.770601 -0.388978 11 1 0 2.284203 -1.162279 -1.395042 12 1 0 3.581377 -1.106274 -0.188753 13 1 0 1.614050 -2.504967 0.580034 14 1 0 1.752823 2.511682 0.677861 15 6 0 -1.394744 -0.674238 -1.449123 16 1 0 -0.964056 -1.447310 -2.046931 17 6 0 -1.408483 0.671005 -1.452476 18 1 0 -0.994419 1.450819 -2.052715 19 8 0 -2.149260 -1.172908 -0.376186 20 8 0 -2.171475 1.160257 -0.381463 21 6 0 -2.637826 -0.008909 0.354966 22 1 0 -3.734224 -0.018322 0.326931 23 1 0 -2.169347 -0.003056 1.348319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341157 0.000000 3 C 2.440666 2.842614 0.000000 4 C 1.462254 2.440049 1.341553 0.000000 5 H 1.087620 2.128575 3.390061 2.182664 0.000000 6 H 2.183157 3.389639 2.127844 1.087354 2.450237 7 C 2.501275 1.500110 2.574321 2.916134 3.500025 8 H 3.173320 2.123606 3.258616 3.628302 4.091703 9 H 3.254320 2.136016 3.361961 3.753768 4.168364 10 C 2.917051 2.574575 1.499895 2.501556 4.002404 11 H 3.740510 3.355384 2.128771 3.239467 4.809096 12 H 3.643368 3.265678 2.128392 3.187890 4.694588 13 H 3.444999 3.931235 1.088751 2.127750 4.302377 14 H 2.127291 1.088590 3.930948 3.444365 2.493483 15 C 4.058942 4.293720 3.742102 3.745070 4.567101 16 H 4.620301 4.762147 3.722173 4.078976 5.284136 17 C 3.817263 3.833864 4.231886 4.006357 4.196728 18 H 4.152366 3.824340 4.718895 4.582270 4.574059 19 O 4.121288 4.758298 3.920755 3.616917 4.395853 20 O 3.697725 4.018363 4.704719 4.072419 3.699269 21 C 3.859776 4.579092 4.507301 3.794853 3.792756 22 H 4.905823 5.632758 5.556819 4.840357 4.723281 23 H 3.219969 4.181545 4.124873 3.163905 2.979962 6 7 8 9 10 6 H 0.000000 7 C 4.000810 0.000000 8 H 4.674056 1.110897 0.000000 9 H 4.825747 1.109618 1.770173 0.000000 10 C 3.499532 1.543134 2.176839 2.175895 0.000000 11 H 4.148024 2.173611 2.272000 2.825550 1.109930 12 H 4.110167 2.179296 2.929870 2.279353 1.110605 13 H 2.492403 3.540643 4.141855 4.255815 2.192663 14 H 4.302306 2.192775 2.535426 2.481649 3.540345 15 C 4.060320 4.279599 3.906697 5.369359 4.077958 16 H 4.445357 4.422372 4.025650 5.461012 3.936740 17 C 4.451725 4.043379 3.520219 5.083158 4.337530 18 H 5.189561 3.914797 3.166725 4.835618 4.495300 19 O 3.539466 5.040955 4.914564 6.149332 4.708318 20 O 4.277535 4.689143 4.377648 5.710447 5.093470 21 C 3.646994 5.256495 5.160018 6.331573 5.287946 22 H 4.574598 6.330376 6.173115 7.403799 6.361384 23 H 2.846453 5.056239 5.185124 6.081389 5.079610 11 12 13 14 15 11 H 0.000000 12 H 1.772267 0.000000 13 H 2.480492 2.533328 0.000000 14 H 4.251739 4.145387 5.019522 0.000000 15 C 3.711571 5.151404 4.064712 4.957957 0.000000 16 H 3.325265 4.922407 3.829649 5.520828 1.067944 17 C 4.123125 5.445588 4.832557 4.233237 1.345318 18 H 4.243840 5.563362 5.420676 4.016070 2.245095 19 O 4.549041 5.734088 4.105026 5.469321 1.403268 20 O 5.125874 6.186243 5.356169 4.283531 2.260218 21 C 5.349688 6.338638 4.935525 5.073011 2.289685 22 H 6.363592 7.414013 5.903516 6.052418 3.009613 23 H 5.357605 6.053966 4.600425 4.707106 2.979292 16 17 18 19 20 16 H 0.000000 17 C 2.244583 0.000000 18 H 2.898294 1.067635 0.000000 19 O 2.066734 2.259904 3.320896 0.000000 20 O 3.321303 1.403066 2.064696 2.333277 0.000000 21 C 3.261842 2.289195 3.260141 1.458826 1.458342 22 H 3.918043 3.008411 3.915051 2.083160 2.081599 23 H 3.881535 2.979551 3.880881 2.083956 2.084574 21 22 23 21 C 0.000000 22 H 1.096797 0.000000 23 H 1.098297 1.868771 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 1.205058 0.796847 1.311915 2 6 0 1.778183 1.430664 0.278229 3 6 0 1.691179 -1.408560 0.386328 4 6 0 1.140272 -0.663296 1.356301 5 1 0 0.765608 1.335866 2.148133 6 1 0 0.625649 -1.109737 2.203763 7 6 0 2.364353 0.715500 -0.902987 8 1 0 1.779292 1.004221 -1.802119 9 1 0 3.392626 1.093491 -1.079141 10 6 0 2.402609 -0.823545 -0.797441 11 1 0 1.964128 -1.258742 -1.719549 12 1 0 3.459392 -1.164206 -0.772881 13 1 0 1.657133 -2.496563 0.407983 14 1 0 1.838815 2.516581 0.231992 15 6 0 -1.660543 -0.721168 -1.129185 16 1 0 -1.350029 -1.527798 -1.756429 17 6 0 -1.667308 0.622463 -1.196191 18 1 0 -1.365091 1.366937 -1.899233 19 8 0 -2.209995 -1.157560 0.086062 20 8 0 -2.220042 1.172811 -0.029917 21 6 0 -2.551025 0.046666 0.835537 22 1 0 -3.634263 0.051640 1.007393 23 1 0 -1.909628 0.092887 1.725890 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7597487 0.6887170 0.6678783 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.0612736328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Lowest energy guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001180 -0.000006 -0.000102 Ang= -0.14 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995877 0.090547 0.001105 0.005384 Ang= 10.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.563486223928E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 0.9985 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 -0.000189050 -0.000259806 -0.000196884 2 6 0.000225186 -0.000135646 -0.000013611 3 6 -0.000246714 0.000393861 0.000383122 4 6 0.000187922 -0.000108112 -0.000553497 5 1 0.000288776 0.000045400 0.000222739 6 1 0.000037209 -0.000059736 0.000235276 7 6 -0.000472992 -0.000126156 0.000134692 8 1 0.000211258 0.000099734 -0.000117537 9 1 0.000017989 0.000054127 -0.000006342 10 6 -0.000618625 0.000108839 0.000126699 11 1 0.000726697 -0.000152647 -0.000202270 12 1 0.000022864 0.000030540 0.000009884 13 1 -0.000119921 0.000069459 -0.000040817 14 1 -0.000079007 0.000025674 -0.000066241 15 6 -0.000130537 -0.000109150 -0.000245244 16 1 -0.000019700 0.000035003 0.000333824 17 6 0.000055000 0.000197596 -0.000167295 18 1 0.000117040 -0.000032616 0.000096520 19 8 -0.000089350 -0.000125712 0.000127180 20 8 -0.000117735 0.000195257 0.000219240 21 6 0.000242272 -0.000100818 -0.000208120 22 1 -0.000084679 -0.000105268 0.000077393 23 1 0.000036096 0.000060175 -0.000148713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726697 RMS 0.000211572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000583445 RMS 0.000098294 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 17 20 ITU= 0 0 -1 -1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00060 0.00425 0.00507 0.00870 Eigenvalues --- 0.01023 0.01090 0.01396 0.01582 0.01714 Eigenvalues --- 0.01769 0.01982 0.02039 0.02333 0.02344 Eigenvalues --- 0.03065 0.03151 0.03458 0.04098 0.04836 Eigenvalues --- 0.05198 0.05482 0.05569 0.06079 0.07325 Eigenvalues --- 0.07554 0.08024 0.08137 0.08881 0.09285 Eigenvalues --- 0.11515 0.12153 0.14497 0.15991 0.16028 Eigenvalues --- 0.18045 0.18421 0.20616 0.20759 0.22123 Eigenvalues --- 0.27254 0.27852 0.30583 0.31244 0.31719 Eigenvalues --- 0.32048 0.32483 0.32546 0.32920 0.33231 Eigenvalues --- 0.34093 0.34708 0.34822 0.35023 0.35193 Eigenvalues --- 0.35391 0.36454 0.36771 0.41182 0.44420 Eigenvalues --- 0.51721 0.54493 0.66606 RFO step: Lambda=-1.15144132D-04 EMin= 3.06506213D-06 Quartic linear search produced a step of -0.01216. Maximum step size ( 0.261) exceeded in Quadratic search. -- Step size scaled by 0.369 Iteration 1 RMS(Cart)= 0.02627743 RMS(Int)= 0.00107272 Iteration 2 RMS(Cart)= 0.00103565 RMS(Int)= 0.00009661 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00009660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53442 -0.00005 0.00000 0.00011 0.00009 2.53451 R2 2.76326 -0.00021 0.00002 0.00027 0.00034 2.76360 R3 2.05530 0.00002 0.00001 0.00007 0.00002 2.05533 R4 2.83480 -0.00023 0.00001 0.00013 0.00009 2.83489 R5 2.05714 0.00002 0.00000 -0.00016 -0.00017 2.05697 R6 2.53517 -0.00058 -0.00006 0.00036 0.00048 2.53565 R7 2.83439 0.00001 -0.00003 0.00019 0.00029 2.83468 R8 2.05744 -0.00007 -0.00001 -0.00003 -0.00004 2.05740 R9 2.05480 0.00009 -0.00004 -0.00030 -0.00016 2.05464 R10 5.63131 0.00003 0.00000 0.01020 0.01019 5.64150 R11 5.37902 -0.00007 -0.00002 -0.06350 -0.06344 5.31558 R12 2.09929 -0.00002 0.00000 0.00031 0.00030 2.09959 R13 2.09687 0.00004 0.00000 -0.00052 -0.00052 2.09635 R14 2.91610 -0.00007 -0.00001 0.00001 0.00000 2.91610 R15 5.98424 -0.00006 0.00008 0.12195 0.12201 6.10625 R16 2.09746 0.00004 -0.00002 -0.00019 -0.00012 2.09734 R17 2.09874 0.00001 0.00000 0.00016 0.00016 2.09890 R18 6.28384 0.00009 0.00010 0.21338 0.21341 6.49725 R19 2.01812 -0.00015 0.00002 0.00028 0.00017 2.01829 R20 2.54228 0.00019 0.00001 0.00002 0.00000 2.54228 R21 2.65179 0.00003 0.00003 -0.00014 -0.00023 2.65156 R22 2.01754 -0.00002 0.00000 0.00016 0.00015 2.01769 R23 2.65141 0.00015 0.00000 -0.00026 -0.00025 2.65116 R24 2.75678 -0.00009 0.00003 0.00051 0.00044 2.75722 R25 2.75587 0.00007 0.00001 0.00019 0.00022 2.75609 R26 2.07265 0.00008 -0.00001 -0.00034 -0.00035 2.07230 R27 2.07548 -0.00011 0.00000 -0.00014 -0.00016 2.07532 A1 2.11091 0.00001 -0.00001 -0.00028 -0.00028 2.11063 A2 2.13062 -0.00005 0.00000 0.00016 0.00026 2.13088 A3 2.04164 0.00004 0.00001 0.00012 0.00002 2.04166 A4 2.15146 0.00001 -0.00001 -0.00081 -0.00094 2.15052 A5 2.12700 0.00000 0.00001 0.00044 0.00050 2.12750 A6 2.00464 -0.00001 0.00001 0.00033 0.00039 2.00503 A7 2.15165 0.00012 0.00000 -0.00083 -0.00095 2.15070 A8 2.12695 -0.00011 0.00000 0.00030 0.00036 2.12731 A9 2.00457 -0.00001 0.00000 0.00051 0.00057 2.00514 A10 2.11132 0.00000 0.00001 -0.00011 -0.00019 2.11113 A11 2.04273 0.00001 0.00000 0.00037 0.00027 2.04300 A12 2.12913 -0.00001 -0.00001 -0.00026 -0.00009 2.12905 A13 1.61788 -0.00012 0.00001 0.01097 0.01088 1.62877 A14 1.68829 -0.00009 0.00003 0.03241 0.03256 1.72085 A15 1.88349 0.00010 0.00000 -0.00187 -0.00184 1.88164 A16 1.90150 -0.00006 0.00000 0.00233 0.00236 1.90386 A17 2.01674 -0.00006 0.00000 -0.00131 -0.00147 2.01527 A18 1.84525 -0.00008 0.00001 0.00079 0.00077 1.84602 A19 1.90459 0.00008 0.00000 0.00031 0.00041 1.90499 A20 1.90459 0.00003 0.00000 -0.00008 -0.00004 1.90455 A21 2.18650 -0.00018 0.00001 0.00765 0.00760 2.19410 A22 2.01665 -0.00008 0.00001 -0.00128 -0.00151 2.01514 A23 1.89164 0.00016 0.00000 0.00122 0.00132 1.89297 A24 1.89045 0.00000 0.00000 -0.00109 -0.00099 1.88946 A25 1.90121 0.00007 -0.00001 -0.00070 -0.00056 1.90066 A26 1.90818 0.00000 0.00000 0.00078 0.00078 1.90896 A27 1.84836 -0.00015 0.00001 0.00131 0.00119 1.84955 A28 2.02047 -0.00032 0.00000 -0.04204 -0.04174 1.97873 A29 2.38411 0.00006 -0.00001 -0.00095 -0.00092 2.38320 A30 1.96882 -0.00013 0.00002 0.00092 0.00084 1.96966 A31 1.93024 0.00008 -0.00001 0.00003 0.00008 1.93032 A32 1.79483 0.00011 -0.00001 0.00419 0.00390 1.79873 A33 2.38592 0.00001 -0.00001 0.00001 -0.00007 2.38585 A34 1.93086 -0.00007 0.00000 0.00008 0.00006 1.93092 A35 1.96640 0.00006 0.00000 -0.00009 0.00001 1.96641 A36 1.75281 0.00004 -0.00001 -0.00875 -0.00883 1.74398 A37 1.85432 -0.00009 0.00001 -0.00001 -0.00003 1.85429 A38 1.85439 -0.00009 0.00002 0.00011 0.00005 1.85444 A39 1.85407 0.00017 -0.00002 -0.00025 -0.00021 1.85386 A40 1.89138 -0.00001 0.00000 0.00036 0.00032 1.89171 A41 1.89094 -0.00008 0.00000 -0.00151 -0.00156 1.88938 A42 1.88982 0.00003 0.00000 -0.00021 -0.00018 1.88963 A43 1.89236 -0.00006 0.00000 -0.00032 -0.00039 1.89197 A44 2.03707 -0.00003 0.00001 0.00177 0.00185 2.03892 A45 0.86695 -0.00001 0.00000 0.00409 0.00397 0.87092 A46 2.28722 0.00002 0.00001 0.00247 0.00265 2.28987 A47 2.26330 0.00004 -0.00001 -0.00521 -0.00526 2.25804 D1 0.01994 -0.00004 0.00000 0.00404 0.00403 0.02397 D2 -3.13650 0.00000 0.00000 0.00048 0.00050 -3.13600 D3 -3.11659 -0.00015 0.00000 0.00520 0.00517 -3.11142 D4 0.01016 -0.00011 0.00000 0.00164 0.00164 0.01180 D5 0.03881 0.00003 0.00001 0.01189 0.01191 0.05072 D6 -3.09902 -0.00008 0.00001 0.01185 0.01183 -3.08719 D7 -3.10760 0.00013 0.00001 0.01080 0.01083 -3.09677 D8 0.03775 0.00002 0.00001 0.01076 0.01074 0.04850 D9 2.12655 0.00005 0.00001 0.02081 0.02084 2.14739 D10 -1.01016 -0.00006 0.00002 0.02192 0.02194 -0.98822 D11 2.03030 0.00014 -0.00002 -0.03243 -0.03239 1.99791 D12 -2.25728 0.00006 -0.00001 -0.03129 -0.03126 -2.28854 D13 -0.10643 0.00001 -0.00001 -0.03049 -0.03050 -0.13693 D14 -1.09740 0.00010 -0.00002 -0.02910 -0.02909 -1.12649 D15 0.89821 0.00002 -0.00001 -0.02796 -0.02795 0.87025 D16 3.04906 -0.00003 -0.00002 -0.02716 -0.02720 3.02187 D17 -0.00034 0.00003 0.00000 0.00179 0.00179 0.00145 D18 3.13731 0.00015 0.00000 0.00183 0.00187 3.13918 D19 3.13459 -0.00005 0.00000 -0.00192 -0.00197 3.13262 D20 -0.01095 0.00007 0.00000 -0.00187 -0.00188 -0.01283 D21 -0.08713 -0.00006 -0.00002 -0.02833 -0.02835 -0.11547 D22 -2.22570 -0.00022 -0.00001 -0.02747 -0.02759 -2.25329 D23 2.05967 -0.00012 -0.00001 -0.02907 -0.02916 2.03051 D24 3.06070 0.00001 -0.00001 -0.02487 -0.02483 3.03587 D25 0.92213 -0.00015 -0.00001 -0.02400 -0.02407 0.89805 D26 -1.07569 -0.00005 -0.00001 -0.02560 -0.02564 -1.10133 D27 1.04910 0.00007 -0.00002 -0.01115 -0.01144 1.03766 D28 -2.08869 -0.00004 -0.00002 -0.01119 -0.01152 -2.10021 D29 1.00268 0.00004 -0.00003 -0.01402 -0.01431 0.98837 D30 -0.94854 0.00000 -0.00001 -0.00756 -0.00763 -0.95617 D31 -0.99878 -0.00003 0.00001 0.01353 0.01348 -0.98530 D32 0.99997 -0.00002 0.00003 0.02205 0.02216 1.02214 D33 -0.69600 0.00000 0.00001 0.01354 0.01358 -0.68242 D34 -2.72859 0.00007 0.00000 0.01135 0.01135 -2.71723 D35 1.50818 0.00004 0.00000 0.01086 0.01079 1.51897 D36 0.13276 0.00003 0.00002 0.04039 0.04042 0.17319 D37 2.26625 0.00024 0.00002 0.04055 0.04066 2.30691 D38 -2.00463 0.00009 0.00002 0.04214 0.04220 -1.96243 D39 -1.99270 -0.00011 0.00003 0.04354 0.04356 -1.94914 D40 0.14078 0.00010 0.00003 0.04369 0.04380 0.18458 D41 2.15310 -0.00005 0.00003 0.04528 0.04534 2.19843 D42 2.28199 -0.00007 0.00002 0.04247 0.04245 2.32444 D43 -1.86772 0.00014 0.00002 0.04262 0.04269 -1.82503 D44 0.14460 -0.00001 0.00002 0.04421 0.04422 0.18882 D45 -0.58435 0.00003 -0.00001 -0.01198 -0.01211 -0.59645 D46 0.73739 0.00000 0.00000 -0.00024 -0.00048 0.73691 D47 -1.46991 -0.00005 -0.00001 0.00100 0.00089 -1.46903 D48 2.76267 0.00000 -0.00001 -0.00026 -0.00038 2.76229 D49 0.51126 0.00003 -0.00002 -0.01223 -0.01228 0.49898 D50 1.20973 -0.00011 0.00002 0.01064 0.01086 1.22059 D51 -1.93445 -0.00003 0.00002 0.01045 0.01077 -1.92368 D52 -0.00028 0.00003 0.00000 0.00069 0.00077 0.00049 D53 3.14028 0.00009 0.00000 0.00020 0.00029 3.14058 D54 -3.13932 -0.00005 0.00000 0.00088 0.00086 -3.13846 D55 0.00124 0.00001 0.00000 0.00039 0.00038 0.00162 D56 3.11809 -0.00004 0.00000 -0.00081 -0.00090 3.11719 D57 -0.02541 0.00001 0.00000 -0.00096 -0.00096 -0.02637 D58 -1.18682 0.00009 -0.00001 -0.00242 -0.00239 -1.18921 D59 1.95582 0.00003 0.00000 -0.00192 -0.00191 1.95392 D60 0.02348 -0.00003 0.00000 0.00036 0.00037 0.02385 D61 -3.11888 0.00001 0.00000 -0.00001 0.00002 -3.11886 D62 0.03847 -0.00003 0.00000 0.00112 0.00114 0.03961 D63 2.06581 0.00009 0.00000 0.00092 0.00098 2.06679 D64 -1.99160 0.00000 0.00001 0.00236 0.00246 -1.98915 D65 -0.03777 0.00003 0.00000 -0.00091 -0.00093 -0.03870 D66 -2.06617 -0.00006 0.00000 -0.00109 -0.00111 -2.06728 D67 1.99135 0.00000 -0.00001 -0.00295 -0.00304 1.98831 D68 1.57161 0.00004 0.00000 -0.00225 -0.00225 1.56936 D69 0.40427 0.00002 0.00000 -0.00631 -0.00616 0.39811 D70 -0.43353 -0.00009 0.00002 -0.00100 -0.00099 -0.43452 D71 -1.60087 -0.00012 0.00002 -0.00507 -0.00491 -1.60577 D72 -2.57209 -0.00006 0.00001 -0.00173 -0.00176 -2.57385 D73 2.54376 -0.00008 0.00001 -0.00579 -0.00568 2.53809 Item Value Threshold Converged? Maximum Force 0.000583 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.148493 0.001800 NO RMS Displacement 0.026900 0.001200 NO Predicted change in Energy=-4.011759D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965789 0.739425 1.529458 2 6 0 1.725286 1.425043 0.662321 3 6 0 1.642172 -1.415813 0.604521 4 6 0 0.900253 -0.720708 1.480211 5 1 0 0.369642 1.234633 2.292558 6 1 0 0.225100 -1.209285 2.178507 7 6 0 2.527597 0.770738 -0.423340 8 1 0 2.102241 1.089094 -1.399129 9 1 0 3.562229 1.170317 -0.400714 10 6 0 2.579768 -0.770679 -0.372649 11 1 0 2.362782 -1.171202 -1.384724 12 1 0 3.613496 -1.096607 -0.130149 13 1 0 1.611365 -2.503211 0.560362 14 1 0 1.789680 2.511334 0.688021 15 6 0 -1.427999 -0.674066 -1.449871 16 1 0 -0.999032 -1.445507 -2.051174 17 6 0 -1.446355 0.671118 -1.454094 18 1 0 -1.040165 1.451886 -2.058598 19 8 0 -2.172220 -1.174556 -0.370766 20 8 0 -2.202028 1.158617 -0.377283 21 6 0 -2.657956 -0.011549 0.364301 22 1 0 -3.754352 -0.024169 0.346363 23 1 0 -2.178582 -0.004267 1.352337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341206 0.000000 3 C 2.440913 2.842659 0.000000 4 C 1.462433 2.440056 1.341808 0.000000 5 H 1.087632 2.128779 3.390231 2.182846 0.000000 6 H 2.183428 3.389552 2.127952 1.087270 2.450843 7 C 2.500729 1.500159 2.573224 2.914819 3.499725 8 H 3.160762 2.122388 3.240500 3.607043 4.080642 9 H 3.263852 2.137589 3.374194 3.768285 4.177375 10 C 2.916051 2.573421 1.500048 2.501271 4.001158 11 H 3.754270 3.367088 2.129837 3.248044 4.825252 12 H 3.624316 3.248394 2.127851 3.177459 4.671914 13 H 3.445375 3.931228 1.088730 2.128172 4.302773 14 H 2.127552 1.088502 3.930804 3.444524 2.494197 15 C 4.074872 4.337144 3.767847 3.742768 4.569510 16 H 4.631995 4.798439 3.745605 4.074714 5.284357 17 C 3.837275 3.886762 4.258189 4.006731 4.201523 18 H 4.172002 3.879671 4.744558 4.583510 4.579009 19 O 4.137786 4.797472 3.944487 3.615548 4.399835 20 O 3.721081 4.071309 4.729641 4.075082 3.707738 21 C 3.879830 4.622275 4.529986 3.795921 3.799671 22 H 4.925699 5.676837 5.579049 4.841087 4.730706 23 H 3.235973 4.214171 4.141239 3.163680 2.985354 6 7 8 9 10 6 H 0.000000 7 C 3.998949 0.000000 8 H 4.648191 1.111055 0.000000 9 H 4.842656 1.109341 1.770592 0.000000 10 C 3.499319 1.543132 2.177258 2.175657 0.000000 11 H 4.155448 2.173143 2.275308 2.808854 1.109864 12 H 4.101685 2.179935 2.944740 2.283590 1.110688 13 H 2.492864 3.539194 4.121313 4.268998 2.193167 14 H 4.302612 2.193017 2.544927 2.474994 3.538484 15 C 4.022974 4.334509 3.946378 5.422624 4.151137 16 H 4.409592 4.471990 4.057987 5.511049 4.010069 17 C 4.418763 4.106662 3.573549 5.142443 4.411119 18 H 5.160987 3.983335 3.231289 4.899989 4.570135 19 O 3.499592 5.086769 4.944963 6.195420 4.769121 20 O 4.246171 4.745728 4.424448 5.764316 5.156334 21 C 3.610807 5.303048 5.194283 6.377520 5.343513 22 H 4.538423 6.378652 6.211745 7.450991 6.418359 23 H 2.812884 5.089380 5.204945 6.116351 5.119069 11 12 13 14 15 11 H 0.000000 12 H 1.773079 0.000000 13 H 2.474315 2.542414 0.000000 14 H 4.264480 4.124676 5.019339 0.000000 15 C 3.823795 5.228468 4.077321 5.007077 0.000000 16 H 3.438197 5.008741 3.840968 5.562077 1.068034 17 C 4.231841 5.520849 4.846035 4.294994 1.345316 18 H 4.349109 5.645378 5.434368 4.083427 2.245136 19 O 4.646974 5.791242 4.116776 5.513934 1.403148 20 O 5.223073 6.242390 5.369370 4.347235 2.260154 21 C 5.441663 6.383804 4.947113 5.123593 2.289748 22 H 6.460006 7.460722 5.914589 6.105882 3.010106 23 H 5.429294 6.077758 4.608215 4.745174 2.977310 16 17 18 19 20 16 H 0.000000 17 C 2.244260 0.000000 18 H 2.897694 1.067714 0.000000 19 O 2.067258 2.259866 3.320922 0.000000 20 O 3.321230 1.402932 2.064644 2.333373 0.000000 21 C 3.262327 2.289229 3.260265 1.459057 1.458460 22 H 3.919205 3.008641 3.915276 2.083460 2.081431 23 H 3.879741 2.977978 3.879543 2.082954 2.084330 21 22 23 21 C 0.000000 22 H 1.096614 0.000000 23 H 1.098211 1.869606 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 1.209636 0.809869 1.295308 2 6 0 1.807408 1.432013 0.268449 3 6 0 1.696581 -1.405705 0.394101 4 6 0 1.126748 -0.649377 1.344735 5 1 0 0.761916 1.357768 2.121321 6 1 0 0.583263 -1.085872 2.179153 7 6 0 2.399615 0.703433 -0.901569 8 1 0 1.809690 0.972902 -1.803687 9 1 0 3.424407 1.086024 -1.086132 10 6 0 2.449784 -0.833261 -0.770003 11 1 0 2.053707 -1.287007 -1.702224 12 1 0 3.507980 -1.162366 -0.695564 13 1 0 1.651234 -2.493173 0.420372 14 1 0 1.882518 2.516755 0.218161 15 6 0 -1.684915 -0.730077 -1.124345 16 1 0 -1.374772 -1.541671 -1.745493 17 6 0 -1.694843 0.612804 -1.204661 18 1 0 -1.397431 1.350881 -1.916561 19 8 0 -2.228751 -1.155612 0.097123 20 8 0 -2.243832 1.173575 -0.041748 21 6 0 -2.568395 0.055436 0.836618 22 1 0 -3.650576 0.060437 1.013879 23 1 0 -1.920985 0.110809 1.721978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7699813 0.6776143 0.6561277 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 354.3431427147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004812 0.001112 0.000467 Ang= 0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.563960987689E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9985 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 -0.000265250 -0.000323867 -0.000273587 2 6 0.000241011 -0.000121017 0.000037458 3 6 -0.000347968 0.000560226 0.000555560 4 6 0.000368826 -0.000192086 -0.000754329 5 1 0.000359371 0.000026345 0.000261145 6 1 0.000010445 -0.000064060 0.000250086 7 6 -0.000534065 -0.000228748 0.000153378 8 1 0.000235624 0.000088457 -0.000146855 9 1 0.000024182 0.000062165 -0.000040091 10 6 -0.000717863 0.000133450 0.000127593 11 1 0.000848230 -0.000153106 -0.000151906 12 1 0.000009325 0.000041075 -0.000007331 13 1 -0.000152497 0.000115378 -0.000060448 14 1 -0.000090927 0.000037074 -0.000052809 15 6 -0.000082241 -0.000081069 -0.000359760 16 1 -0.000062242 0.000004507 0.000383117 17 6 0.000092657 0.000215325 -0.000229432 18 1 0.000118879 -0.000047651 0.000106922 19 8 -0.000140087 -0.000122325 0.000162203 20 8 -0.000184529 0.000201356 0.000326832 21 6 0.000485502 -0.000141990 -0.000393316 22 1 -0.000121492 -0.000131506 0.000131585 23 1 -0.000094890 0.000122068 -0.000026013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848230 RMS 0.000270592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000855979 RMS 0.000122205 Search for a local minimum. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 20 21 DE= -4.75D-05 DEPred=-4.01D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 4.3858D-01 9.3729D-01 Trust test= 1.18D+00 RLast= 3.12D-01 DXMaxT set to 4.39D-01 ITU= 1 0 0 -1 -1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- -0.00028 0.00005 0.00240 0.00486 0.00712 Eigenvalues --- 0.00864 0.01039 0.01276 0.01577 0.01655 Eigenvalues --- 0.01751 0.01932 0.02046 0.02240 0.02331 Eigenvalues --- 0.02791 0.03092 0.03302 0.03612 0.04252 Eigenvalues --- 0.04824 0.05202 0.05317 0.05621 0.06023 Eigenvalues --- 0.07481 0.07636 0.07999 0.08087 0.08869 Eigenvalues --- 0.09388 0.11528 0.12370 0.14780 0.15987 Eigenvalues --- 0.16022 0.18050 0.18651 0.20679 0.21383 Eigenvalues --- 0.22270 0.27282 0.30285 0.31177 0.31287 Eigenvalues --- 0.32001 0.32354 0.32546 0.32596 0.33192 Eigenvalues --- 0.34083 0.34490 0.34758 0.35022 0.35210 Eigenvalues --- 0.35294 0.36084 0.36768 0.39159 0.41643 Eigenvalues --- 0.46297 0.51647 0.54906 Eigenvalue 2 is 5.29D-05 Eigenvector: R18 R15 R10 R11 D25 1 0.62312 0.48978 0.40113 0.30317 -0.08411 D26 D22 D23 D24 D21 1 -0.08342 -0.07756 -0.07687 -0.07641 -0.06987 Use linear search instead of GDIIS. RFO step: Lambda=-3.87491968D-04 EMin=-2.82465604D-04 Skip linear search -- no minimum in search direction. Maximum step size ( 0.439) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.04678950 RMS(Int)= 0.00803049 Iteration 2 RMS(Cart)= 0.00787005 RMS(Int)= 0.00063250 Iteration 3 RMS(Cart)= 0.00002943 RMS(Int)= 0.00063201 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53451 -0.00007 0.00000 0.00003 -0.00016 2.53436 R2 2.76360 -0.00027 0.00000 0.00751 0.00702 2.77062 R3 2.05533 0.00002 0.00000 0.00485 0.00432 2.05964 R4 2.83489 -0.00020 0.00000 -0.00082 -0.00097 2.83392 R5 2.05697 0.00003 0.00000 -0.00073 -0.00073 2.05624 R6 2.53565 -0.00086 0.00000 -0.03900 -0.03778 2.49787 R7 2.83468 -0.00003 0.00000 -0.01643 -0.01528 2.81940 R8 2.05740 -0.00011 0.00000 -0.00415 -0.00415 2.05325 R9 2.05464 0.00012 0.00000 -0.02274 -0.02169 2.03295 R10 5.64150 0.00003 0.00000 -0.13014 -0.13008 5.51142 R11 5.31558 -0.00010 0.00000 -0.27843 -0.27723 5.03835 R12 2.09959 -0.00001 0.00000 0.00055 0.00063 2.10022 R13 2.09635 0.00004 0.00000 -0.00557 -0.00557 2.09078 R14 2.91610 -0.00014 0.00000 -0.00539 -0.00549 2.91060 R15 6.10625 -0.00007 0.00000 0.07234 0.07235 6.17860 R16 2.09734 0.00001 0.00000 -0.01049 -0.01017 2.08717 R17 2.09890 0.00000 0.00000 -0.00598 -0.00598 2.09291 R18 6.49725 0.00010 0.00000 0.26343 0.26253 6.75978 R19 2.01829 -0.00017 0.00000 0.01228 0.01155 2.02985 R20 2.54228 0.00020 0.00000 0.00913 0.00918 2.55146 R21 2.65156 0.00007 0.00000 0.01843 0.01756 2.66912 R22 2.01769 -0.00005 0.00000 0.00189 0.00188 2.01957 R23 2.65116 0.00023 0.00000 0.00530 0.00527 2.65643 R24 2.75722 -0.00013 0.00000 0.01439 0.01364 2.77086 R25 2.75609 0.00003 0.00000 0.00681 0.00683 2.76292 R26 2.07230 0.00012 0.00000 -0.00271 -0.00271 2.06959 R27 2.07532 -0.00008 0.00000 -0.00272 -0.00276 2.07256 A1 2.11063 0.00001 0.00000 -0.00458 -0.00438 2.10626 A2 2.13088 -0.00007 0.00000 0.00094 0.00205 2.13293 A3 2.04166 0.00007 0.00000 0.00366 0.00234 2.04400 A4 2.15052 -0.00002 0.00000 -0.00910 -0.00979 2.14073 A5 2.12750 -0.00001 0.00000 0.00448 0.00481 2.13231 A6 2.00503 0.00003 0.00000 0.00449 0.00482 2.00985 A7 2.15070 0.00017 0.00000 -0.00081 -0.00146 2.14924 A8 2.12731 -0.00014 0.00000 -0.00132 -0.00105 2.12626 A9 2.00514 -0.00003 0.00000 0.00199 0.00226 2.00740 A10 2.11113 0.00002 0.00000 0.00612 0.00564 2.11676 A11 2.04300 0.00001 0.00000 -0.00248 -0.00404 2.03896 A12 2.12905 -0.00002 0.00000 -0.00358 -0.00174 2.12731 A13 1.62877 -0.00014 0.00000 0.02234 0.02185 1.65061 A14 1.72085 -0.00009 0.00000 0.07110 0.07223 1.79308 A15 1.88164 0.00013 0.00000 -0.00470 -0.00409 1.87756 A16 1.90386 -0.00005 0.00000 0.00227 0.00215 1.90601 A17 2.01527 -0.00009 0.00000 -0.00727 -0.00812 2.00714 A18 1.84602 -0.00011 0.00000 0.00375 0.00362 1.84964 A19 1.90499 0.00009 0.00000 0.00599 0.00598 1.91097 A20 1.90455 0.00003 0.00000 0.00088 0.00139 1.90594 A21 2.19410 -0.00019 0.00000 0.01203 0.01170 2.20580 A22 2.01514 -0.00009 0.00000 0.00172 0.00036 2.01550 A23 1.89297 0.00018 0.00000 0.00439 0.00528 1.89825 A24 1.88946 0.00001 0.00000 -0.00164 -0.00110 1.88837 A25 1.90066 0.00008 0.00000 -0.00299 -0.00261 1.89805 A26 1.90896 0.00000 0.00000 -0.00224 -0.00199 1.90697 A27 1.84955 -0.00019 0.00000 0.00076 0.00009 1.84964 A28 1.97873 -0.00032 0.00000 -0.08796 -0.08670 1.89203 A29 2.38320 0.00012 0.00000 -0.00012 0.00042 2.38362 A30 1.96966 -0.00018 0.00000 0.00322 0.00234 1.97200 A31 1.93032 0.00006 0.00000 -0.00308 -0.00279 1.92754 A32 1.79873 0.00007 0.00000 0.00174 -0.00007 1.79865 A33 2.38585 0.00000 0.00000 -0.00285 -0.00304 2.38281 A34 1.93092 -0.00009 0.00000 0.00084 0.00065 1.93157 A35 1.96641 0.00009 0.00000 0.00200 0.00239 1.96879 A36 1.74398 0.00002 0.00000 -0.02427 -0.02495 1.71903 A37 1.85429 -0.00007 0.00000 0.00052 0.00025 1.85454 A38 1.85444 -0.00009 0.00000 0.00575 0.00525 1.85970 A39 1.85386 0.00019 0.00000 -0.00305 -0.00268 1.85118 A40 1.89171 -0.00002 0.00000 0.00052 0.00006 1.89176 A41 1.88938 -0.00004 0.00000 -0.00183 -0.00169 1.88769 A42 1.88963 0.00004 0.00000 0.01051 0.01081 1.90044 A43 1.89197 -0.00005 0.00000 -0.00093 -0.00163 1.89034 A44 2.03892 -0.00009 0.00000 -0.00518 -0.00484 2.03408 A45 0.87092 -0.00001 0.00000 0.03340 0.03324 0.90415 A46 2.28987 0.00000 0.00000 -0.01953 -0.01864 2.27123 A47 2.25804 0.00001 0.00000 -0.04515 -0.04554 2.21250 D1 0.02397 -0.00004 0.00000 0.01475 0.01464 0.03860 D2 -3.13600 0.00001 0.00000 0.00553 0.00575 -3.13025 D3 -3.11142 -0.00017 0.00000 0.01131 0.01099 -3.10042 D4 0.01180 -0.00013 0.00000 0.00209 0.00211 0.01391 D5 0.05072 0.00004 0.00000 0.03239 0.03259 0.08332 D6 -3.08719 -0.00009 0.00000 0.01092 0.01071 -3.07648 D7 -3.09677 0.00016 0.00000 0.03566 0.03606 -3.06072 D8 0.04850 0.00004 0.00000 0.01419 0.01417 0.06267 D9 2.14739 0.00006 0.00000 0.06952 0.07010 2.21749 D10 -0.98822 -0.00007 0.00000 0.06624 0.06660 -0.92162 D11 1.99791 0.00015 0.00000 -0.07653 -0.07617 1.92174 D12 -2.28854 0.00006 0.00000 -0.07345 -0.07298 -2.36152 D13 -0.13693 0.00000 0.00000 -0.07576 -0.07532 -0.21225 D14 -1.12649 0.00010 0.00000 -0.06791 -0.06788 -1.19436 D15 0.87025 0.00002 0.00000 -0.06482 -0.06469 0.80557 D16 3.02187 -0.00005 0.00000 -0.06713 -0.06703 2.95484 D17 0.00145 0.00002 0.00000 -0.00978 -0.00985 -0.00840 D18 3.13918 0.00016 0.00000 0.01276 0.01315 -3.13085 D19 3.13262 -0.00005 0.00000 -0.02619 -0.02656 3.10606 D20 -0.01283 0.00009 0.00000 -0.00364 -0.00357 -0.01639 D21 -0.11547 -0.00007 0.00000 -0.05380 -0.05406 -0.16953 D22 -2.25329 -0.00026 0.00000 -0.05450 -0.05502 -2.30831 D23 2.03051 -0.00013 0.00000 -0.05681 -0.05728 1.97323 D24 3.03587 0.00000 0.00000 -0.03842 -0.03837 2.99750 D25 0.89805 -0.00019 0.00000 -0.03913 -0.03933 0.85872 D26 -1.10133 -0.00007 0.00000 -0.04143 -0.04159 -1.14292 D27 1.03766 0.00007 0.00000 -0.03659 -0.03830 0.99936 D28 -2.10021 -0.00006 0.00000 -0.05832 -0.06034 -2.16056 D29 0.98837 0.00004 0.00000 -0.04451 -0.04582 0.94255 D30 -0.95617 0.00004 0.00000 -0.01072 -0.01140 -0.96757 D31 -0.98530 -0.00003 0.00000 0.02781 0.02829 -0.95701 D32 1.02214 -0.00004 0.00000 0.04218 0.04268 1.06482 D33 -0.68242 0.00001 0.00000 0.03516 0.03510 -0.64732 D34 -2.71723 0.00006 0.00000 0.03290 0.03276 -2.68447 D35 1.51897 0.00004 0.00000 0.02689 0.02616 1.54513 D36 0.17319 0.00004 0.00000 0.09150 0.09176 0.26495 D37 2.30691 0.00028 0.00000 0.09615 0.09692 2.40383 D38 -1.96243 0.00010 0.00000 0.09418 0.09452 -1.86791 D39 -1.94914 -0.00013 0.00000 0.09813 0.09820 -1.85093 D40 0.18458 0.00011 0.00000 0.10278 0.10336 0.28795 D41 2.19843 -0.00007 0.00000 0.10081 0.10096 2.29939 D42 2.32444 -0.00007 0.00000 0.08992 0.08982 2.41426 D43 -1.82503 0.00017 0.00000 0.09458 0.09498 -1.73005 D44 0.18882 -0.00001 0.00000 0.09261 0.09258 0.28140 D45 -0.59645 0.00001 0.00000 -0.03855 -0.03932 -0.63577 D46 0.73691 0.00000 0.00000 -0.00089 -0.00194 0.73497 D47 -1.46903 -0.00006 0.00000 -0.00400 -0.00420 -1.47322 D48 2.76229 0.00000 0.00000 -0.00028 -0.00061 2.76168 D49 0.49898 0.00003 0.00000 -0.03797 -0.03813 0.46085 D50 1.22059 -0.00011 0.00000 0.02728 0.02847 1.24907 D51 -1.92368 -0.00002 0.00000 0.03794 0.03981 -1.88387 D52 0.00049 0.00004 0.00000 0.00600 0.00623 0.00673 D53 3.14058 0.00010 0.00000 0.00136 0.00169 -3.14092 D54 -3.13846 -0.00005 0.00000 -0.00450 -0.00491 3.13981 D55 0.00162 0.00001 0.00000 -0.00914 -0.00945 -0.00783 D56 3.11719 -0.00006 0.00000 0.01226 0.01190 3.12909 D57 -0.02637 0.00001 0.00000 0.02009 0.02022 -0.00615 D58 -1.18921 0.00008 0.00000 -0.00105 -0.00139 -1.19060 D59 1.95392 0.00002 0.00000 0.00366 0.00322 1.95714 D60 0.02385 -0.00002 0.00000 -0.00571 -0.00538 0.01847 D61 -3.11886 0.00002 0.00000 -0.00917 -0.00877 -3.12764 D62 0.03961 -0.00002 0.00000 -0.02281 -0.02270 0.01692 D63 2.06679 0.00012 0.00000 -0.01192 -0.01149 2.05530 D64 -1.98915 -0.00003 0.00000 -0.01928 -0.01863 -2.00778 D65 -0.03870 0.00002 0.00000 0.01757 0.01732 -0.02138 D66 -2.06728 -0.00007 0.00000 0.01341 0.01336 -2.05392 D67 1.98831 0.00005 0.00000 0.01342 0.01320 2.00151 D68 1.56936 0.00003 0.00000 -0.00513 -0.00461 1.56475 D69 0.39811 0.00004 0.00000 -0.01539 -0.01469 0.38342 D70 -0.43452 -0.00015 0.00000 -0.00013 0.00024 -0.43428 D71 -1.60577 -0.00013 0.00000 -0.01038 -0.00984 -1.61561 D72 -2.57385 -0.00009 0.00000 -0.00963 -0.00933 -2.58318 D73 2.53809 -0.00008 0.00000 -0.01988 -0.01941 2.51867 Item Value Threshold Converged? Maximum Force 0.000856 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.247906 0.001800 NO RMS Displacement 0.050544 0.001200 NO Predicted change in Energy=-1.824422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942215 0.745878 1.479641 2 6 0 1.745364 1.428335 0.650294 3 6 0 1.612089 -1.405820 0.568146 4 6 0 0.846267 -0.714655 1.394585 5 1 0 0.335075 1.240236 2.237867 6 1 0 0.137731 -1.193441 2.047321 7 6 0 2.545629 0.763879 -0.429993 8 1 0 2.102271 1.058577 -1.405579 9 1 0 3.573231 1.173909 -0.426215 10 6 0 2.612784 -0.772194 -0.339089 11 1 0 2.490269 -1.193520 -1.352672 12 1 0 3.624031 -1.074458 -0.003499 13 1 0 1.571375 -2.490574 0.521212 14 1 0 1.843047 2.510969 0.698851 15 6 0 -1.434489 -0.670072 -1.441019 16 1 0 -1.007916 -1.438313 -2.058786 17 6 0 -1.464238 0.679761 -1.435264 18 1 0 -1.077789 1.466615 -2.046542 19 8 0 -2.147986 -1.183890 -0.335623 20 8 0 -2.203600 1.155130 -0.338258 21 6 0 -2.646202 -0.022096 0.407330 22 1 0 -3.740937 -0.053138 0.403649 23 1 0 -2.159510 -0.010534 1.390114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341123 0.000000 3 C 2.430917 2.838476 0.000000 4 C 1.466150 2.440235 1.321815 0.000000 5 H 1.089916 2.131827 3.379401 2.189530 0.000000 6 H 2.174951 3.377851 2.099236 1.075790 2.449089 7 C 2.493584 1.499648 2.564249 2.898789 3.497276 8 H 3.125381 2.119132 3.195172 3.544406 4.053478 9 H 3.276849 2.136517 3.389666 3.783955 4.193732 10 C 2.898813 2.563908 1.491961 2.475786 3.984788 11 H 3.765598 3.382437 2.122691 3.237202 4.843553 12 H 3.564473 3.197000 2.117662 3.130507 4.604212 13 H 3.433519 3.924893 1.086532 2.107713 4.288856 14 H 2.129947 1.088116 3.925769 3.447066 2.501462 15 C 4.022920 4.346075 3.722862 3.639297 4.507198 16 H 4.592838 4.810128 3.710289 3.985906 5.238270 17 C 3.780484 3.900187 4.222213 3.910354 4.128384 18 H 4.127208 3.904431 4.724714 4.505695 4.517034 19 O 4.070446 4.791026 3.873527 3.489893 4.320282 20 O 3.656282 4.079974 4.683963 3.974988 3.617808 21 C 3.823137 4.631267 4.480357 3.694814 3.719188 22 H 4.871149 5.688154 5.523739 4.739409 4.653068 23 H 3.193881 4.226786 4.104560 3.087151 2.916516 6 7 8 9 10 6 H 0.000000 7 C 3.970662 0.000000 8 H 4.566565 1.111387 0.000000 9 H 4.850297 1.106393 1.770926 0.000000 10 C 3.463854 1.540225 2.179392 2.171950 0.000000 11 H 4.134535 2.164674 2.285888 2.763304 1.104481 12 H 4.046518 2.173553 2.971771 2.288323 1.107522 13 H 2.463107 3.527808 4.073186 4.281761 2.185745 14 H 4.295244 2.195503 2.570071 2.459073 3.528310 15 C 3.861904 4.349681 3.936770 5.432067 4.195843 16 H 4.269962 4.486680 4.041584 5.520497 4.063316 17 C 4.266566 4.134812 3.586693 5.161245 4.464513 18 H 5.031212 4.029420 3.269573 4.933875 4.641981 19 O 3.301972 5.082591 4.923226 6.188679 4.778539 20 O 4.085169 4.766200 4.437231 5.777530 5.187690 21 C 3.436845 5.317328 5.196392 6.388002 5.364394 22 H 4.364174 6.394011 6.217097 7.462665 6.437272 23 H 2.666179 5.104002 5.207847 6.129134 5.132744 11 12 13 14 15 11 H 0.000000 12 H 1.766313 0.000000 13 H 2.457266 2.548353 0.000000 14 H 4.283793 4.064540 5.012065 0.000000 15 C 3.960495 5.274336 4.024897 5.043838 0.000000 16 H 3.577123 5.080505 3.796891 5.597265 1.074148 17 C 4.376542 5.569355 4.805597 4.341187 1.350173 18 H 4.504310 5.721729 5.410247 4.142359 2.249295 19 O 4.748462 5.782600 4.034258 5.536286 1.412440 20 O 5.345801 6.248552 5.317921 4.391952 2.266931 21 C 5.554564 6.371191 4.888181 5.162824 2.303153 22 H 6.573664 7.446584 5.845988 6.151639 3.017136 23 H 5.526552 6.043463 4.563452 4.780825 2.995990 16 17 18 19 20 16 H 0.000000 17 C 2.254605 0.000000 18 H 2.905794 1.068711 0.000000 19 O 2.081773 2.269343 3.331328 0.000000 20 O 3.334040 1.405722 2.069470 2.339683 0.000000 21 C 3.281978 2.298869 3.270729 1.466276 1.462074 22 H 3.930865 3.016969 3.924977 2.088688 2.091349 23 H 3.906358 2.990430 3.893930 2.086879 2.085183 21 22 23 21 C 0.000000 22 H 1.095181 0.000000 23 H 1.096753 1.864360 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 1.158193 0.824680 1.260643 2 6 0 1.824366 1.433035 0.268307 3 6 0 1.651748 -1.396845 0.405898 4 6 0 1.035463 -0.635947 1.293829 5 1 0 0.685628 1.381368 2.069776 6 1 0 0.436305 -1.054961 2.082980 7 6 0 2.434131 0.681026 -0.876951 8 1 0 1.842739 0.918776 -1.787397 9 1 0 3.452979 1.068854 -1.065745 10 6 0 2.499900 -0.846550 -0.691262 11 1 0 2.212020 -1.332298 -1.640499 12 1 0 3.548899 -1.146646 -0.501135 13 1 0 1.593354 -2.481217 0.441662 14 1 0 1.939227 2.514212 0.225198 15 6 0 -1.670619 -0.734179 -1.137621 16 1 0 -1.356399 -1.550879 -1.760567 17 6 0 -1.685776 0.613323 -1.221137 18 1 0 -1.394815 1.349146 -1.939502 19 8 0 -2.202307 -1.157657 0.100507 20 8 0 -2.234606 1.176564 -0.055976 21 6 0 -2.563255 0.061520 0.830775 22 1 0 -3.644616 0.053151 1.004004 23 1 0 -1.924924 0.128851 1.720082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8006156 0.6844918 0.6585716 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.1531640295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.004877 0.006329 0.001053 Ang= 0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.555408713461E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9985 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 -0.001164474 0.000678657 0.000253681 2 6 -0.000865582 0.000116264 0.000746961 3 6 0.011732651 -0.014074372 -0.012455969 4 6 -0.011610937 0.017058121 0.015125317 5 1 0.001146800 -0.000821083 -0.000656681 6 1 -0.005521506 -0.002399049 0.004627838 7 6 -0.001239553 0.001736944 0.000197649 8 1 0.000365230 -0.000184775 -0.000320131 9 1 0.001326868 0.000503139 -0.000494339 10 6 0.003402056 0.001931563 -0.003552754 11 1 0.000782492 -0.001363435 -0.002974943 12 1 0.002209805 -0.000661795 0.000566801 13 1 -0.000191027 -0.002498483 -0.001116371 14 1 -0.000151515 -0.000063609 0.000014837 15 6 -0.002251021 0.003422686 0.004240958 16 1 -0.001771440 0.002494835 0.002857589 17 6 -0.001767236 -0.007026517 0.001895567 18 1 -0.000290012 -0.000512702 0.000793160 19 8 0.001259151 0.005905392 -0.003603074 20 8 -0.000288477 -0.002707425 -0.000462376 21 6 0.004716347 -0.002050075 -0.005036210 22 1 -0.000200783 0.000415489 -0.000798311 23 1 0.000372164 0.000100231 0.000150800 ------------------------------------------------------------------- Cartesian Forces: Max 0.017058121 RMS 0.004643163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025695725 RMS 0.002684681 Search for a local minimum. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 17 20 22 21 DE= 8.55D-04 DEPred=-1.82D-04 R=-4.69D+00 Trust test=-4.69D+00 RLast= 5.93D-01 DXMaxT set to 2.19D-01 ITU= -1 1 0 0 -1 -1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.92760. Iteration 1 RMS(Cart)= 0.04377196 RMS(Int)= 0.00532359 Iteration 2 RMS(Cart)= 0.00536179 RMS(Int)= 0.00004351 Iteration 3 RMS(Cart)= 0.00001366 RMS(Int)= 0.00004240 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53436 0.00168 0.00015 0.00000 0.00016 2.53451 R2 2.77062 -0.00097 -0.00652 0.00000 -0.00648 2.76414 R3 2.05964 -0.00081 -0.00400 0.00000 -0.00397 2.05567 R4 2.83392 0.00338 0.00090 0.00000 0.00091 2.83483 R5 2.05624 -0.00008 0.00068 0.00000 0.00068 2.05692 R6 2.49787 0.02570 0.03505 0.00000 0.03497 2.53284 R7 2.81940 0.00498 0.01418 0.00000 0.01410 2.83350 R8 2.05325 0.00255 0.00385 0.00000 0.00385 2.05710 R9 2.03295 0.00529 0.02012 0.00000 0.02006 2.05301 R10 5.51142 0.00101 0.12067 0.00000 0.12067 5.63208 R11 5.03835 -0.00194 0.25716 0.00000 0.25709 5.29543 R12 2.10022 -0.00036 -0.00058 0.00000 -0.00059 2.09963 R13 2.09078 0.00142 0.00517 0.00000 0.00517 2.09595 R14 2.91060 0.00272 0.00510 0.00000 0.00510 2.91571 R15 6.17860 -0.00040 -0.06711 0.00000 -0.06711 6.11149 R16 2.08717 0.00254 0.00944 0.00000 0.00942 2.09659 R17 2.09291 0.00237 0.00555 0.00000 0.00555 2.09846 R18 6.75978 0.00166 -0.24353 0.00000 -0.24347 6.51632 R19 2.02985 -0.00265 -0.01072 0.00000 -0.01067 2.01918 R20 2.55146 -0.00759 -0.00851 0.00000 -0.00852 2.54294 R21 2.66912 -0.00612 -0.01629 0.00000 -0.01623 2.65289 R22 2.01957 -0.00089 -0.00175 0.00000 -0.00175 2.01782 R23 2.65643 -0.00379 -0.00489 0.00000 -0.00489 2.65154 R24 2.77086 -0.00423 -0.01265 0.00000 -0.01260 2.75826 R25 2.76292 -0.00443 -0.00633 0.00000 -0.00634 2.75658 R26 2.06959 0.00019 0.00251 0.00000 0.00251 2.07210 R27 2.07256 0.00067 0.00256 0.00000 0.00256 2.07512 A1 2.10626 0.00055 0.00406 0.00000 0.00405 2.11030 A2 2.13293 -0.00009 -0.00190 0.00000 -0.00198 2.13095 A3 2.04400 -0.00046 -0.00217 0.00000 -0.00208 2.04192 A4 2.14073 0.00305 0.00908 0.00000 0.00913 2.14986 A5 2.13231 -0.00164 -0.00446 0.00000 -0.00449 2.12783 A6 2.00985 -0.00142 -0.00447 0.00000 -0.00449 2.00536 A7 2.14924 -0.00220 0.00135 0.00000 0.00140 2.15064 A8 2.12626 0.00177 0.00097 0.00000 0.00096 2.12721 A9 2.00740 0.00045 -0.00210 0.00000 -0.00212 2.00528 A10 2.11676 -0.00239 -0.00523 0.00000 -0.00520 2.11157 A11 2.03896 0.00117 0.00375 0.00000 0.00385 2.04282 A12 2.12731 0.00123 0.00161 0.00000 0.00149 2.12880 A13 1.65061 -0.00097 -0.02026 0.00000 -0.02024 1.63038 A14 1.79308 -0.00247 -0.06700 0.00000 -0.06709 1.72599 A15 1.87756 -0.00062 0.00379 0.00000 0.00375 1.88131 A16 1.90601 0.00013 -0.00200 0.00000 -0.00199 1.90402 A17 2.00714 0.00190 0.00754 0.00000 0.00759 2.01473 A18 1.84964 0.00012 -0.00336 0.00000 -0.00335 1.84629 A19 1.91097 -0.00094 -0.00554 0.00000 -0.00554 1.90543 A20 1.90594 -0.00071 -0.00129 0.00000 -0.00132 1.90462 A21 2.20580 0.00006 -0.01085 0.00000 -0.01082 2.19497 A22 2.01550 -0.00074 -0.00034 0.00000 -0.00025 2.01526 A23 1.89825 -0.00060 -0.00490 0.00000 -0.00495 1.89329 A24 1.88837 -0.00004 0.00102 0.00000 0.00098 1.88935 A25 1.89805 0.00067 0.00242 0.00000 0.00239 1.90044 A26 1.90697 0.00046 0.00185 0.00000 0.00183 1.90880 A27 1.84964 0.00034 -0.00008 0.00000 -0.00004 1.84960 A28 1.89203 -0.00295 0.08043 0.00000 0.08035 1.97237 A29 2.38362 -0.00133 -0.00039 0.00000 -0.00042 2.38319 A30 1.97200 0.00066 -0.00217 0.00000 -0.00212 1.96989 A31 1.92754 0.00067 0.00258 0.00000 0.00256 1.93010 A32 1.79865 0.00369 0.00007 0.00000 0.00018 1.79884 A33 2.38281 0.00058 0.00282 0.00000 0.00284 2.38565 A34 1.93157 0.00090 -0.00060 0.00000 -0.00059 1.93098 A35 1.96879 -0.00149 -0.00221 0.00000 -0.00224 1.96655 A36 1.71903 0.00104 0.02314 0.00000 0.02319 1.74221 A37 1.85454 -0.00019 -0.00023 0.00000 -0.00022 1.85432 A38 1.85970 -0.00124 -0.00487 0.00000 -0.00484 1.85486 A39 1.85118 -0.00014 0.00248 0.00000 0.00246 1.85364 A40 1.89176 0.00034 -0.00005 0.00000 -0.00002 1.89174 A41 1.88769 0.00024 0.00157 0.00000 0.00157 1.88925 A42 1.90044 -0.00129 -0.01002 0.00000 -0.01005 1.89040 A43 1.89034 0.00107 0.00151 0.00000 0.00156 1.89190 A44 2.03408 -0.00021 0.00449 0.00000 0.00446 2.03854 A45 0.90415 0.00052 -0.03083 0.00000 -0.03082 0.87333 A46 2.27123 -0.00106 0.01729 0.00000 0.01724 2.28847 A47 2.21250 0.00077 0.04225 0.00000 0.04228 2.25478 D1 0.03860 0.00016 -0.01358 0.00000 -0.01357 0.02503 D2 -3.13025 -0.00028 -0.00534 0.00000 -0.00535 -3.13560 D3 -3.10042 0.00057 -0.01020 0.00000 -0.01017 -3.11060 D4 0.01391 0.00012 -0.00196 0.00000 -0.00196 0.01195 D5 0.08332 -0.00078 -0.03023 0.00000 -0.03025 0.05307 D6 -3.07648 0.00022 -0.00993 0.00000 -0.00992 -3.08641 D7 -3.06072 -0.00116 -0.03345 0.00000 -0.03348 -3.09419 D8 0.06267 -0.00016 -0.01315 0.00000 -0.01315 0.04952 D9 2.21749 -0.00075 -0.06503 0.00000 -0.06507 2.15243 D10 -0.92162 -0.00037 -0.06178 0.00000 -0.06181 -0.98343 D11 1.92174 -0.00052 0.07066 0.00000 0.07063 1.99237 D12 -2.36152 -0.00065 0.06770 0.00000 0.06766 -2.29385 D13 -0.21225 -0.00011 0.06987 0.00000 0.06984 -0.14241 D14 -1.19436 -0.00010 0.06296 0.00000 0.06296 -1.13140 D15 0.80557 -0.00022 0.06000 0.00000 0.05999 0.86556 D16 2.95484 0.00031 0.06218 0.00000 0.06217 3.01701 D17 -0.00840 0.00040 0.00913 0.00000 0.00914 0.00074 D18 -3.13085 -0.00065 -0.01220 0.00000 -0.01222 3.14011 D19 3.10606 0.00108 0.02464 0.00000 0.02467 3.13073 D20 -0.01639 0.00003 0.00331 0.00000 0.00330 -0.01309 D21 -0.16953 0.00053 0.05015 0.00000 0.05017 -0.11937 D22 -2.30831 0.00064 0.05103 0.00000 0.05107 -2.25724 D23 1.97323 0.00058 0.05313 0.00000 0.05316 2.02640 D24 2.99750 -0.00014 0.03560 0.00000 0.03559 3.03309 D25 0.85872 -0.00002 0.03648 0.00000 0.03650 0.89522 D26 -1.14292 -0.00009 0.03858 0.00000 0.03859 -1.10433 D27 0.99936 0.00102 0.03553 0.00000 0.03565 1.03501 D28 -2.16056 0.00199 0.05598 0.00000 0.05612 -2.10444 D29 0.94255 0.00205 0.04250 0.00000 0.04260 0.98515 D30 -0.96757 0.00006 0.01058 0.00000 0.01062 -0.95695 D31 -0.95701 0.00075 -0.02624 0.00000 -0.02628 -0.98329 D32 1.06482 -0.00084 -0.03959 0.00000 -0.03963 1.02519 D33 -0.64732 0.00004 -0.03255 0.00000 -0.03255 -0.67987 D34 -2.68447 0.00013 -0.03039 0.00000 -0.03038 -2.71485 D35 1.54513 0.00138 -0.02427 0.00000 -0.02422 1.52091 D36 0.26495 -0.00062 -0.08512 0.00000 -0.08514 0.17981 D37 2.40383 -0.00141 -0.08991 0.00000 -0.08996 2.31387 D38 -1.86791 -0.00039 -0.08767 0.00000 -0.08770 -1.95561 D39 -1.85093 -0.00041 -0.09109 0.00000 -0.09110 -1.94203 D40 0.28795 -0.00121 -0.09588 0.00000 -0.09592 0.19203 D41 2.29939 -0.00019 -0.09365 0.00000 -0.09366 2.20573 D42 2.41426 0.00036 -0.08332 0.00000 -0.08332 2.33094 D43 -1.73005 -0.00043 -0.08811 0.00000 -0.08813 -1.81818 D44 0.28140 0.00059 -0.08587 0.00000 -0.08587 0.19552 D45 -0.63577 0.00177 0.03647 0.00000 0.03652 -0.59925 D46 0.73497 0.00095 0.00180 0.00000 0.00187 0.73684 D47 -1.47322 0.00183 0.00389 0.00000 0.00391 -1.46932 D48 2.76168 0.00079 0.00057 0.00000 0.00059 2.76227 D49 0.46085 0.00198 0.03537 0.00000 0.03538 0.49623 D50 1.24907 -0.00124 -0.02641 0.00000 -0.02649 1.22258 D51 -1.88387 -0.00259 -0.03693 0.00000 -0.03705 -1.92092 D52 0.00673 -0.00042 -0.00578 0.00000 -0.00580 0.00093 D53 -3.14092 -0.00066 -0.00157 0.00000 -0.00159 3.14068 D54 3.13981 0.00090 0.00455 0.00000 0.00458 -3.13879 D55 -0.00783 0.00067 0.00877 0.00000 0.00879 0.00096 D56 3.12909 0.00038 -0.01104 0.00000 -0.01101 3.11808 D57 -0.00615 -0.00060 -0.01876 0.00000 -0.01876 -0.02491 D58 -1.19060 0.00073 0.00129 0.00000 0.00131 -1.18929 D59 1.95714 0.00096 -0.00299 0.00000 -0.00296 1.95418 D60 0.01847 -0.00046 0.00499 0.00000 0.00497 0.02344 D61 -3.12764 -0.00063 0.00814 0.00000 0.00811 -3.11952 D62 0.01692 0.00030 0.02105 0.00000 0.02105 0.03796 D63 2.05530 -0.00110 0.01066 0.00000 0.01063 2.06593 D64 -2.00778 -0.00098 0.01728 0.00000 0.01723 -1.99054 D65 -0.02138 0.00010 -0.01607 0.00000 -0.01605 -0.03743 D66 -2.05392 0.00041 -0.01239 0.00000 -0.01239 -2.06631 D67 2.00151 0.00082 -0.01225 0.00000 -0.01223 1.98928 D68 1.56475 -0.00053 0.00428 0.00000 0.00424 1.56900 D69 0.38342 -0.00123 0.01363 0.00000 0.01358 0.39700 D70 -0.43428 -0.00104 -0.00022 0.00000 -0.00025 -0.43453 D71 -1.61561 -0.00174 0.00913 0.00000 0.00909 -1.60653 D72 -2.58318 -0.00004 0.00866 0.00000 0.00864 -2.57454 D73 2.51867 -0.00074 0.01801 0.00000 0.01798 2.53665 Item Value Threshold Converged? Maximum Force 0.025696 0.000450 NO RMS Force 0.002685 0.000300 NO Maximum Displacement 0.230126 0.001800 NO RMS Displacement 0.046876 0.001200 NO Predicted change in Energy=-1.672829D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.963953 0.740003 1.525815 2 6 0 1.726700 1.425375 0.661341 3 6 0 1.640016 -1.415046 0.602112 4 6 0 0.896207 -0.720232 1.474142 5 1 0 0.366967 1.235295 2.288467 6 1 0 0.218565 -1.208199 2.169098 7 6 0 2.528982 0.770266 -0.423813 8 1 0 2.102344 1.086823 -1.399652 9 1 0 3.563091 1.170676 -0.402518 10 6 0 2.582356 -0.770800 -0.370111 11 1 0 2.372227 -1.172930 -1.382559 12 1 0 3.614726 -1.095034 -0.120702 13 1 0 1.608519 -2.502260 0.557849 14 1 0 1.793491 2.511457 0.688559 15 6 0 -1.428417 -0.673972 -1.449166 16 1 0 -0.999557 -1.445253 -2.051581 17 6 0 -1.447605 0.671553 -1.452845 18 1 0 -1.042805 1.452699 -2.057919 19 8 0 -2.170571 -1.175281 -0.368104 20 8 0 -2.202188 1.158324 -0.374677 21 6 0 -2.657263 -0.012223 0.367341 22 1 0 -3.753554 -0.026118 0.350338 23 1 0 -2.177470 -0.004538 1.355056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341206 0.000000 3 C 2.440189 2.842360 0.000000 4 C 1.462718 2.440081 1.340319 0.000000 5 H 1.087815 2.128977 3.389506 2.183416 0.000000 6 H 2.182866 3.388733 2.125736 1.086404 2.450904 7 C 2.500257 1.500128 2.572620 2.913721 3.499574 8 H 3.158256 2.122125 3.237307 3.602625 4.078700 9 H 3.264885 2.137522 3.375420 3.769570 4.178611 10 C 2.914840 2.572785 1.499425 2.499385 4.000050 11 H 3.755155 3.368296 2.129242 3.247200 4.826701 12 H 3.620080 3.244795 2.127052 3.174012 4.667169 13 H 3.444517 3.930775 1.088571 2.126642 4.301838 14 H 2.127718 1.088474 3.930452 3.444717 2.494647 15 C 4.071029 4.337771 3.764601 3.735204 4.564932 16 H 4.629090 4.799262 3.743039 4.068206 5.280978 17 C 3.833108 3.887704 4.255602 3.999722 4.196176 18 H 4.168713 3.881401 4.743127 4.577866 4.574471 19 O 4.132854 4.797071 3.939464 3.606393 4.394012 20 O 3.716358 4.071954 4.726403 4.067820 3.701192 21 C 3.875707 4.623013 4.526548 3.788593 3.793810 22 H 4.921743 5.677740 5.575222 4.833736 4.725060 23 H 3.232961 4.215262 4.138799 3.158147 2.980370 6 7 8 9 10 6 H 0.000000 7 C 3.996941 0.000000 8 H 4.642383 1.111076 0.000000 9 H 4.843357 1.109128 1.770619 0.000000 10 C 3.496628 1.542925 2.177414 2.175367 0.000000 11 H 4.153765 2.172504 2.275877 2.805553 1.109465 12 H 4.097548 2.179463 2.946780 2.283752 1.110459 13 H 2.490520 3.538409 4.117911 4.270026 2.192583 14 H 4.302119 2.193186 2.546683 2.473789 3.537839 15 C 4.011208 4.335687 3.945773 5.423408 4.154521 16 H 4.399335 4.473112 4.056871 5.511828 4.014016 17 C 4.407728 4.108759 3.574551 5.143869 4.415120 18 H 5.151612 3.986688 3.234060 4.902466 4.575417 19 O 3.485176 5.086654 4.943582 6.195126 4.770108 20 O 4.234533 4.747312 4.425458 5.765360 5.158818 21 C 3.598204 5.304276 5.194614 6.378459 5.345361 22 H 4.525807 6.379952 6.212297 7.452006 6.420074 23 H 2.802223 5.090716 5.205410 6.117536 5.120479 11 12 13 14 15 11 H 0.000000 12 H 1.772612 0.000000 13 H 2.472964 2.542752 0.000000 14 H 4.266048 4.120507 5.018831 0.000000 15 C 3.833835 5.232151 4.073540 5.009742 0.000000 16 H 3.448286 5.014235 3.837766 5.564623 1.068503 17 C 4.242426 5.524729 4.843126 4.298321 1.345666 18 H 4.360331 5.651225 5.432630 4.087625 2.245441 19 O 4.654690 5.791141 4.110935 5.515646 1.403851 20 O 5.232193 6.243286 5.365722 4.350504 2.260654 21 C 5.450243 6.383456 4.943022 5.126534 2.290779 22 H 6.468639 7.460295 5.909836 6.109286 3.010679 23 H 5.436857 6.075902 4.605200 4.747945 2.978738 16 17 18 19 20 16 H 0.000000 17 C 2.245016 0.000000 18 H 2.898281 1.067786 0.000000 19 O 2.068394 2.260561 3.321688 0.000000 20 O 3.322189 1.403135 2.064976 2.333828 0.000000 21 C 3.263854 2.289956 3.261036 1.459606 1.458720 22 H 3.920160 3.009254 3.915961 2.083883 2.082134 23 H 3.881792 2.978944 3.880644 2.083258 2.084427 21 22 23 21 C 0.000000 22 H 1.096511 0.000000 23 H 1.098108 1.869214 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 1.205721 0.810882 1.292976 2 6 0 1.808610 1.432110 0.268556 3 6 0 1.693351 -1.405093 0.395091 4 6 0 1.119904 -0.648518 1.341246 5 1 0 0.756117 1.359466 2.117751 6 1 0 0.572219 -1.083919 2.172354 7 6 0 2.402269 0.701898 -0.899666 8 1 0 1.812287 0.969114 -1.802443 9 1 0 3.426627 1.084949 -1.084405 10 6 0 2.453711 -0.834218 -0.764318 11 1 0 2.065442 -1.290238 -1.698238 12 1 0 3.511644 -1.161349 -0.681360 13 1 0 1.647079 -2.492346 0.422011 14 1 0 1.886605 2.516643 0.218751 15 6 0 -1.683785 -0.730366 -1.125408 16 1 0 -1.373276 -1.542318 -1.746711 17 6 0 -1.694090 0.612848 -1.205942 18 1 0 -1.397083 1.350783 -1.918267 19 8 0 -2.226916 -1.155758 0.097232 20 8 0 -2.243188 1.173801 -0.042924 21 6 0 -2.568181 0.055915 0.836039 22 1 0 -3.650333 0.060003 1.012860 23 1 0 -1.921560 0.112122 1.721794 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7721214 0.6780933 0.6562888 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 354.3979736040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Lowest energy guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000337 0.000493 0.000075 Ang= 0.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.004539 -0.005837 -0.000979 Ang= -0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.564015938057E-01 A.U. after 8 cycles NFock= 7 Conv=0.47D-08 -V/T= 0.9985 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 -0.000328965 -0.000255954 -0.000238092 2 6 0.000162351 -0.000115468 0.000094756 3 6 0.000461702 -0.000465688 -0.000383082 4 6 -0.000429705 0.001041800 0.000391694 5 1 0.000418835 -0.000048485 0.000189727 6 1 -0.000381967 -0.000229242 0.000600090 7 6 -0.000591051 -0.000085087 0.000165967 8 1 0.000244598 0.000069315 -0.000161563 9 1 0.000117407 0.000096142 -0.000071295 10 6 -0.000425119 0.000270605 -0.000158309 11 1 0.000830816 -0.000238441 -0.000362971 12 1 0.000172654 -0.000013469 0.000017555 13 1 -0.000156042 -0.000076375 -0.000135141 14 1 -0.000094301 0.000030681 -0.000047998 15 6 -0.000262385 0.000170548 -0.000012346 16 1 -0.000197643 0.000195652 0.000574290 17 6 -0.000052066 -0.000316422 -0.000068470 18 1 0.000089304 -0.000081406 0.000155671 19 8 -0.000012796 0.000332869 -0.000123096 20 8 -0.000191887 -0.000011109 0.000274948 21 6 0.000808606 -0.000296349 -0.000746507 22 1 -0.000124095 -0.000095117 0.000062107 23 1 -0.000058252 0.000121000 -0.000017937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001041800 RMS 0.000319402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001032090 RMS 0.000167135 Search for a local minimum. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 17 20 22 21 23 ITU= 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 0 0 1 1 1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00054 0.00372 0.00505 0.00802 Eigenvalues --- 0.00993 0.01039 0.01350 0.01582 0.01693 Eigenvalues --- 0.01759 0.01920 0.02076 0.02292 0.02341 Eigenvalues --- 0.02767 0.03134 0.03414 0.03856 0.04827 Eigenvalues --- 0.05197 0.05276 0.05775 0.05988 0.07126 Eigenvalues --- 0.07610 0.07991 0.08123 0.08891 0.09024 Eigenvalues --- 0.11523 0.12360 0.14681 0.15940 0.16027 Eigenvalues --- 0.17793 0.18081 0.20645 0.20858 0.21921 Eigenvalues --- 0.27045 0.27430 0.30651 0.31345 0.31828 Eigenvalues --- 0.32104 0.32145 0.32509 0.33206 0.33392 Eigenvalues --- 0.33941 0.34484 0.34704 0.35017 0.35129 Eigenvalues --- 0.35409 0.36661 0.36798 0.41257 0.44423 Eigenvalues --- 0.51523 0.54620 0.69039 RFO step: Lambda=-2.00299743D-04 EMin= 1.02325986D-06 Quartic linear search produced a step of 0.00218. Maximum step size ( 0.219) exceeded in Quadratic search. -- Step size scaled by 0.351 Iteration 1 RMS(Cart)= 0.02381347 RMS(Int)= 0.00027339 Iteration 2 RMS(Cart)= 0.00032515 RMS(Int)= 0.00009258 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53451 0.00004 0.00000 0.00022 0.00021 2.53472 R2 2.76414 -0.00034 0.00000 0.00009 0.00014 2.76428 R3 2.05567 -0.00005 0.00000 0.00017 0.00013 2.05580 R4 2.83483 0.00005 0.00000 -0.00023 -0.00027 2.83456 R5 2.05692 0.00002 0.00000 -0.00015 -0.00015 2.05677 R6 2.53284 0.00103 -0.00001 0.00029 0.00046 2.53329 R7 2.83350 0.00036 0.00000 0.00020 0.00032 2.83382 R8 2.05710 0.00009 0.00000 -0.00007 -0.00007 2.05703 R9 2.05301 0.00051 0.00000 -0.00015 0.00000 2.05301 R10 5.63208 0.00010 -0.00002 0.00507 0.00504 5.63712 R11 5.29543 -0.00022 -0.00004 -0.06639 -0.06635 5.22908 R12 2.09963 -0.00004 0.00000 0.00016 0.00013 2.09976 R13 2.09595 0.00014 0.00000 -0.00036 -0.00036 2.09559 R14 2.91571 0.00006 0.00000 0.00000 -0.00002 2.91569 R15 6.11149 -0.00010 0.00001 0.08644 0.08642 6.19791 R16 2.09659 0.00020 0.00000 -0.00028 -0.00019 2.09639 R17 2.09846 0.00017 0.00000 0.00039 0.00039 2.09885 R18 6.51632 0.00021 0.00004 0.18089 0.18087 6.69719 R19 2.01918 -0.00037 0.00000 0.00010 -0.00002 2.01916 R20 2.54294 -0.00037 0.00000 0.00017 0.00014 2.54308 R21 2.65289 -0.00042 0.00000 -0.00011 -0.00023 2.65267 R22 2.01782 -0.00011 0.00000 0.00013 0.00012 2.01794 R23 2.65154 -0.00007 0.00000 -0.00005 -0.00005 2.65149 R24 2.75826 -0.00045 0.00000 0.00044 0.00034 2.75860 R25 2.75658 -0.00030 0.00000 0.00027 0.00029 2.75687 R26 2.07210 0.00012 0.00000 -0.00046 -0.00046 2.07165 R27 2.07512 -0.00002 0.00000 -0.00020 -0.00022 2.07491 A1 2.11030 0.00005 0.00000 -0.00032 -0.00032 2.10999 A2 2.13095 -0.00007 0.00000 -0.00036 -0.00030 2.13065 A3 2.04192 0.00002 0.00000 0.00068 0.00061 2.04253 A4 2.14986 0.00021 0.00000 -0.00089 -0.00099 2.14887 A5 2.12783 -0.00013 0.00000 0.00045 0.00050 2.12832 A6 2.00536 -0.00008 0.00000 0.00040 0.00045 2.00581 A7 2.15064 0.00000 0.00000 -0.00107 -0.00121 2.14943 A8 2.12721 -0.00001 0.00000 0.00018 0.00025 2.12746 A9 2.00528 0.00000 0.00000 0.00083 0.00090 2.00619 A10 2.11157 -0.00016 0.00000 -0.00034 -0.00044 2.11113 A11 2.04282 0.00008 0.00000 0.00087 0.00078 2.04359 A12 2.12880 0.00008 0.00000 -0.00052 -0.00034 2.12846 A13 1.63038 -0.00020 0.00000 0.00671 0.00664 1.63702 A14 1.72599 -0.00027 0.00001 0.02798 0.02809 1.75408 A15 1.88131 0.00008 0.00000 -0.00049 -0.00044 1.88087 A16 1.90402 -0.00004 0.00000 0.00136 0.00138 1.90540 A17 2.01473 0.00005 0.00000 -0.00192 -0.00208 2.01266 A18 1.84629 -0.00009 0.00000 0.00030 0.00027 1.84656 A19 1.90543 0.00001 0.00000 0.00137 0.00146 1.90688 A20 1.90462 -0.00001 0.00000 -0.00044 -0.00039 1.90423 A21 2.19497 -0.00017 0.00000 0.00441 0.00434 2.19931 A22 2.01526 -0.00015 0.00000 -0.00181 -0.00207 2.01319 A23 1.89329 0.00014 0.00000 0.00307 0.00319 1.89649 A24 1.88935 0.00001 0.00000 -0.00175 -0.00165 1.88770 A25 1.90044 0.00011 0.00000 0.00025 0.00040 1.90083 A26 1.90880 0.00004 0.00000 0.00010 0.00010 1.90890 A27 1.84960 -0.00015 0.00000 0.00033 0.00022 1.84982 A28 1.97237 -0.00051 -0.00001 -0.04584 -0.04554 1.92683 A29 2.38319 0.00002 0.00000 -0.00086 -0.00080 2.38239 A30 1.96989 -0.00014 0.00000 0.00063 0.00051 1.97040 A31 1.93010 0.00012 0.00000 0.00023 0.00029 1.93040 A32 1.79884 0.00032 0.00000 0.00887 0.00862 1.80745 A33 2.38565 0.00005 0.00000 0.00008 0.00002 2.38566 A34 1.93098 -0.00002 0.00000 0.00000 -0.00003 1.93095 A35 1.96655 -0.00002 0.00000 -0.00008 0.00001 1.96657 A36 1.74221 0.00009 0.00000 -0.00479 -0.00487 1.73734 A37 1.85432 -0.00008 0.00000 -0.00034 -0.00038 1.85394 A38 1.85486 -0.00019 0.00000 -0.00018 -0.00025 1.85460 A39 1.85364 0.00017 0.00000 0.00007 0.00012 1.85376 A40 1.89174 0.00000 0.00000 0.00040 0.00037 1.89211 A41 1.88925 -0.00001 0.00000 -0.00240 -0.00245 1.88680 A42 1.89040 -0.00005 0.00000 0.00030 0.00032 1.89072 A43 1.89190 0.00002 0.00000 -0.00080 -0.00086 1.89104 A44 2.03854 -0.00010 0.00000 0.00226 0.00233 2.04087 A45 0.87333 0.00002 0.00001 0.00505 0.00496 0.87829 A46 2.28847 -0.00007 0.00000 0.00377 0.00391 2.29237 A47 2.25478 0.00008 -0.00001 -0.00454 -0.00459 2.25018 D1 0.02503 -0.00002 0.00000 0.00054 0.00053 0.02556 D2 -3.13560 -0.00001 0.00000 -0.00234 -0.00233 -3.13793 D3 -3.11060 -0.00012 0.00000 0.00168 0.00166 -3.10894 D4 0.01195 -0.00010 0.00000 -0.00120 -0.00120 0.01075 D5 0.05307 -0.00002 0.00001 0.01251 0.01253 0.06559 D6 -3.08641 -0.00007 0.00000 0.01148 0.01145 -3.07496 D7 -3.09419 0.00008 0.00001 0.01143 0.01145 -3.08274 D8 0.04952 0.00003 0.00000 0.01039 0.01037 0.05989 D9 2.15243 0.00000 0.00001 0.01891 0.01891 2.17134 D10 -0.98343 -0.00010 0.00001 0.02000 0.02000 -0.96343 D11 1.99237 0.00010 -0.00001 -0.02773 -0.02770 1.96467 D12 -2.29385 0.00001 -0.00001 -0.02694 -0.02691 -2.32076 D13 -0.14241 0.00000 -0.00001 -0.02783 -0.02784 -0.17024 D14 -1.13140 0.00009 -0.00001 -0.02503 -0.02502 -1.15643 D15 0.86556 0.00000 -0.00001 -0.02424 -0.02424 0.84132 D16 3.01701 -0.00001 -0.00001 -0.02513 -0.02516 2.99184 D17 0.00074 0.00005 0.00000 0.00485 0.00485 0.00559 D18 3.14011 0.00010 0.00000 0.00594 0.00598 -3.13710 D19 3.13073 0.00003 0.00000 -0.00036 -0.00041 3.13032 D20 -0.01309 0.00008 0.00000 0.00073 0.00073 -0.01236 D21 -0.11937 -0.00003 -0.00001 -0.03195 -0.03195 -0.15131 D22 -2.25724 -0.00019 -0.00001 -0.03340 -0.03350 -2.29074 D23 2.02640 -0.00008 -0.00001 -0.03446 -0.03454 1.99186 D24 3.03309 -0.00002 -0.00001 -0.02706 -0.02702 3.00607 D25 0.89522 -0.00017 -0.00001 -0.02852 -0.02858 0.86664 D26 -1.10433 -0.00007 -0.00001 -0.02957 -0.02962 -1.13395 D27 1.03501 0.00015 -0.00001 -0.01007 -0.01032 1.02469 D28 -2.10444 0.00010 -0.00001 -0.01112 -0.01141 -2.11585 D29 0.98515 0.00020 -0.00001 -0.01300 -0.01321 0.97194 D30 -0.95695 0.00003 0.00000 -0.00744 -0.00748 -0.96443 D31 -0.98329 0.00003 0.00000 0.01198 0.01195 -0.97133 D32 1.02519 -0.00011 0.00001 0.02229 0.02237 1.04756 D33 -0.67987 0.00001 0.00001 0.01476 0.01479 -0.66508 D34 -2.71485 0.00007 0.00001 0.01328 0.01328 -2.70158 D35 1.52091 0.00013 0.00000 0.01294 0.01286 1.53377 D36 0.17981 0.00000 0.00001 0.04120 0.04122 0.22103 D37 2.31387 0.00016 0.00002 0.04415 0.04426 2.35813 D38 -1.95561 0.00007 0.00001 0.04474 0.04479 -1.91082 D39 -1.94203 -0.00015 0.00002 0.04212 0.04213 -1.89990 D40 0.19203 0.00002 0.00002 0.04508 0.04517 0.23720 D41 2.20573 -0.00008 0.00002 0.04566 0.04570 2.25144 D42 2.33094 -0.00003 0.00001 0.04126 0.04123 2.37217 D43 -1.81818 0.00013 0.00001 0.04421 0.04427 -1.77391 D44 0.19552 0.00004 0.00001 0.04479 0.04480 0.24032 D45 -0.59925 0.00013 -0.00001 -0.01504 -0.01515 -0.61440 D46 0.73684 0.00006 0.00000 -0.00008 -0.00032 0.73652 D47 -1.46932 0.00008 0.00000 -0.00004 -0.00015 -1.46946 D48 2.76227 0.00006 0.00000 -0.00046 -0.00058 2.76169 D49 0.49623 0.00017 -0.00001 -0.01117 -0.01123 0.48500 D50 1.22258 -0.00019 0.00000 0.00480 0.00502 1.22759 D51 -1.92092 -0.00020 0.00001 0.00672 0.00704 -1.91388 D52 0.00093 0.00001 0.00000 0.00160 0.00168 0.00261 D53 3.14068 0.00004 0.00000 0.00187 0.00198 -3.14053 D54 -3.13879 0.00002 0.00000 -0.00030 -0.00031 -3.13910 D55 0.00096 0.00005 0.00000 -0.00002 -0.00002 0.00094 D56 3.11808 -0.00003 0.00000 -0.00459 -0.00468 3.11340 D57 -0.02491 -0.00003 0.00000 -0.00318 -0.00319 -0.02811 D58 -1.18929 0.00012 0.00000 0.00416 0.00420 -1.18509 D59 1.95418 0.00008 0.00000 0.00388 0.00390 1.95807 D60 0.02344 -0.00005 0.00000 0.00321 0.00322 0.02666 D61 -3.11952 -0.00002 0.00000 0.00342 0.00344 -3.11608 D62 0.03796 0.00001 0.00000 0.00498 0.00500 0.04296 D63 2.06593 0.00003 0.00000 0.00556 0.00561 2.07154 D64 -1.99054 -0.00010 0.00000 0.00704 0.00712 -1.98342 D65 -0.03743 0.00003 0.00000 -0.00499 -0.00501 -0.04244 D66 -2.06631 -0.00004 0.00000 -0.00564 -0.00566 -2.07197 D67 1.98928 0.00011 0.00000 -0.00813 -0.00821 1.98107 D68 1.56900 -0.00001 0.00000 -0.00143 -0.00142 1.56757 D69 0.39700 -0.00005 0.00000 -0.00782 -0.00769 0.38931 D70 -0.43453 -0.00021 0.00000 0.00015 0.00015 -0.43438 D71 -1.60653 -0.00025 0.00000 -0.00625 -0.00612 -1.61264 D72 -2.57454 -0.00009 0.00000 -0.00122 -0.00126 -2.57580 D73 2.53665 -0.00013 0.00000 -0.00762 -0.00752 2.52912 Item Value Threshold Converged? Maximum Force 0.001032 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.143141 0.001800 NO RMS Displacement 0.023776 0.001200 NO Predicted change in Energy=-6.570637D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.968717 0.741415 1.513170 2 6 0 1.745592 1.425366 0.660053 3 6 0 1.641000 -1.413872 0.587338 4 6 0 0.886469 -0.717668 1.449364 5 1 0 0.370060 1.237506 2.274085 6 1 0 0.190459 -1.204051 2.127065 7 6 0 2.548647 0.768950 -0.423541 8 1 0 2.114652 1.074643 -1.399678 9 1 0 3.579774 1.176816 -0.410553 10 6 0 2.613866 -0.771088 -0.355602 11 1 0 2.447974 -1.183149 -1.372150 12 1 0 3.638397 -1.083855 -0.062194 13 1 0 1.599609 -2.500317 0.534154 14 1 0 1.822169 2.510523 0.694369 15 6 0 -1.452229 -0.673022 -1.445898 16 1 0 -1.021114 -1.442512 -2.048974 17 6 0 -1.476209 0.672499 -1.450304 18 1 0 -1.076014 1.454776 -2.057091 19 8 0 -2.188810 -1.176654 -0.362262 20 8 0 -2.228902 1.157189 -0.369912 21 6 0 -2.673452 -0.014707 0.376645 22 1 0 -3.769554 -0.032518 0.369723 23 1 0 -2.182386 -0.005685 1.358664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341317 0.000000 3 C 2.440163 2.842095 0.000000 4 C 1.462791 2.440020 1.340562 0.000000 5 H 1.087882 2.128961 3.389722 2.183930 0.000000 6 H 2.183436 3.388864 2.125760 1.086406 2.452565 7 C 2.499557 1.499986 2.571072 2.912154 3.498996 8 H 3.147839 2.121723 3.219517 3.582995 4.070216 9 H 3.272293 2.138270 3.386192 3.781831 4.184881 10 C 2.913158 2.570967 1.499592 2.498931 3.998046 11 H 3.770573 3.380465 2.131675 3.258207 4.844825 12 H 3.597301 3.224987 2.126123 3.161013 4.639929 13 H 3.444608 3.930414 1.088533 2.126974 4.302380 14 H 2.128040 1.088396 3.930032 3.444817 2.494933 15 C 4.076480 4.366271 3.775046 3.722102 4.561702 16 H 4.627941 4.818529 3.746707 4.050017 5.273206 17 C 3.842472 3.924337 4.268714 3.990349 4.195118 18 H 4.175712 3.917295 4.754400 4.567940 4.571370 19 O 4.143212 4.826506 3.952905 3.598611 4.396170 20 O 3.734117 4.114529 4.743715 4.065758 3.708338 21 C 3.889577 4.656403 4.540546 3.783903 3.798853 22 H 4.935347 5.711966 5.588345 4.828417 4.730323 23 H 3.242141 4.238511 4.146832 3.151669 2.983036 6 7 8 9 10 6 H 0.000000 7 C 3.994919 0.000000 8 H 4.618753 1.111146 0.000000 9 H 4.857519 1.108939 1.770704 0.000000 10 C 3.496284 1.542915 2.178539 2.174931 0.000000 11 H 4.164291 2.172713 2.282429 2.788382 1.109362 12 H 4.086022 2.179681 2.961381 2.288104 1.110664 13 H 2.490658 3.536376 4.096988 4.281919 2.193312 14 H 4.302691 2.193301 2.555843 2.467550 3.535278 15 C 3.968183 4.373957 3.972292 5.460301 4.210878 16 H 4.354776 4.502864 4.073165 5.541974 4.065883 17 C 4.369987 4.154878 3.613663 5.186365 4.473369 18 H 5.116686 4.034478 3.279793 4.946182 4.633007 19 O 3.443606 5.121780 4.966322 6.230386 4.819775 20 O 4.202815 4.793598 4.464716 5.808851 5.212568 21 C 3.560968 5.340855 5.221872 6.414222 5.391107 22 H 4.488033 6.418044 6.243434 7.488921 6.466811 23 H 2.767113 5.114585 5.219204 6.142550 5.150591 11 12 13 14 15 11 H 0.000000 12 H 1.772837 0.000000 13 H 2.467519 2.553165 0.000000 14 H 4.278475 4.097636 5.018338 0.000000 15 C 3.934113 5.291303 4.071035 5.043548 0.000000 16 H 3.543999 5.078087 3.828797 5.588978 1.068492 17 C 4.341514 5.583083 4.844119 4.342493 1.345742 18 H 4.454917 5.714012 5.432888 4.133352 2.245577 19 O 4.745491 5.835666 4.111905 5.549747 1.403732 20 O 5.324926 6.288256 5.371423 4.401748 2.260673 21 C 5.536474 6.416782 4.945919 5.166076 2.290508 22 H 6.558638 7.494638 5.911428 6.151408 3.012760 23 H 5.503090 6.087922 4.605050 4.775882 2.973892 16 17 18 19 20 16 H 0.000000 17 C 2.244724 0.000000 18 H 2.897819 1.067850 0.000000 19 O 2.068621 2.260752 3.321924 0.000000 20 O 3.322115 1.403111 2.065014 2.334200 0.000000 21 C 3.263813 2.289844 3.261021 1.459788 1.458874 22 H 3.923277 3.011475 3.918753 2.084131 2.082323 23 H 3.876212 2.974713 3.876130 2.081536 2.083846 21 22 23 21 C 0.000000 22 H 1.096268 0.000000 23 H 1.097993 1.870248 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 1.206292 0.818747 1.280413 2 6 0 1.830365 1.432465 0.264039 3 6 0 1.693182 -1.403199 0.397073 4 6 0 1.103181 -0.639641 1.327656 5 1 0 0.750960 1.373285 2.098122 6 1 0 0.530161 -1.068875 2.144776 7 6 0 2.430433 0.693635 -0.895273 8 1 0 1.837643 0.944867 -1.800883 9 1 0 3.451562 1.082060 -1.085455 10 6 0 2.494596 -0.839940 -0.738380 11 1 0 2.153506 -1.312490 -1.682328 12 1 0 3.551870 -1.152649 -0.604376 13 1 0 1.634987 -2.489859 0.423281 14 1 0 1.919973 2.515981 0.213356 15 6 0 -1.697443 -0.734888 -1.122136 16 1 0 -1.382149 -1.549061 -1.738080 17 6 0 -1.711556 0.607854 -1.210827 18 1 0 -1.415520 1.342391 -1.927152 19 8 0 -2.240870 -1.154810 0.102126 20 8 0 -2.263872 1.174184 -0.051975 21 6 0 -2.582582 0.060585 0.834949 22 1 0 -3.663701 0.062967 1.016550 23 1 0 -1.930159 0.122680 1.715901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7833278 0.6702917 0.6476370 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 353.9300737851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002900 0.001463 0.000287 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.564748938809E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 0.9985 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 -0.000387607 -0.000169642 -0.000300274 2 6 0.000049917 -0.000051361 0.000206950 3 6 0.000423237 -0.000372267 -0.000271711 4 6 -0.000202264 0.000893708 0.000312076 5 1 0.000434447 -0.000125001 0.000188027 6 1 -0.000464978 -0.000172801 0.000527701 7 6 -0.000512787 -0.000234672 0.000118565 8 1 0.000207934 -0.000002163 -0.000160058 9 1 0.000155764 0.000099191 -0.000143113 10 6 -0.000433148 0.000311488 -0.000189735 11 1 0.000830051 -0.000191411 -0.000236187 12 1 0.000164539 -0.000017313 0.000008375 13 1 -0.000172518 -0.000032261 -0.000171773 14 1 -0.000083902 0.000038917 0.000001175 15 6 -0.000128759 0.000276093 -0.000092844 16 1 -0.000260013 0.000145766 0.000535545 17 6 -0.000034223 -0.000384368 -0.000074030 18 1 0.000052185 -0.000107177 0.000139025 19 8 -0.000050361 0.000410587 -0.000162708 20 8 -0.000231572 -0.000105536 0.000334544 21 6 0.001030784 -0.000336181 -0.000871381 22 1 -0.000147553 -0.000086174 0.000090788 23 1 -0.000239176 0.000212580 0.000211044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001030784 RMS 0.000323530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000857896 RMS 0.000156953 Search for a local minimum. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 22 21 23 24 DE= -7.33D-05 DEPred=-6.57D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 3.6880D-01 8.4208D-01 Trust test= 1.12D+00 RLast= 2.81D-01 DXMaxT set to 3.69D-01 ITU= 1 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 0 0 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- -0.00813 0.00000 0.00040 0.00438 0.00582 Eigenvalues --- 0.00892 0.01034 0.01141 0.01551 0.01697 Eigenvalues --- 0.01740 0.01888 0.02005 0.02141 0.02257 Eigenvalues --- 0.02465 0.03080 0.03194 0.03522 0.04059 Eigenvalues --- 0.04744 0.05202 0.05229 0.05795 0.06768 Eigenvalues --- 0.07138 0.07594 0.07952 0.08127 0.08904 Eigenvalues --- 0.09084 0.11494 0.12352 0.14692 0.15988 Eigenvalues --- 0.16013 0.18020 0.18678 0.20613 0.21354 Eigenvalues --- 0.22275 0.27180 0.30093 0.30854 0.31348 Eigenvalues --- 0.31818 0.32084 0.32485 0.32680 0.33226 Eigenvalues --- 0.33894 0.34308 0.34607 0.34971 0.35132 Eigenvalues --- 0.35356 0.36192 0.36780 0.39283 0.41467 Eigenvalues --- 0.46552 0.51611 0.54804 Eigenvalue 2 is 3.72D-08 Eigenvector: R18 R15 A28 R11 D44 1 -0.66471 -0.33182 0.16422 0.15924 -0.15569 D38 D41 D43 D37 D40 1 -0.15566 -0.15483 -0.15255 -0.15252 -0.15169 Use linear search instead of GDIIS. RFO step: Lambda=-8.23461782D-03 EMin=-8.13002657D-03 I= 1 Eig= -8.13D-03 Dot1= -5.54D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.54D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -8.88D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.369) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.05499072 RMS(Int)= 0.00288772 Iteration 2 RMS(Cart)= 0.00346510 RMS(Int)= 0.00139660 Iteration 3 RMS(Cart)= 0.00000718 RMS(Int)= 0.00139658 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00139658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53472 0.00000 0.00000 0.00305 0.00262 2.53734 R2 2.76428 -0.00032 0.00000 -0.03978 -0.04254 2.72174 R3 2.05580 -0.00006 0.00000 -0.01838 -0.01956 2.03623 R4 2.83456 0.00023 0.00000 -0.02052 -0.02051 2.81406 R5 2.05677 0.00003 0.00000 0.00217 0.00217 2.05894 R6 2.53329 0.00086 0.00000 0.19149 0.19070 2.72400 R7 2.83382 0.00029 0.00000 0.08505 0.08459 2.91841 R8 2.05703 0.00005 0.00000 0.02124 0.02124 2.07826 R9 2.05301 0.00052 0.00000 0.10332 0.10159 2.15460 R10 5.63712 0.00008 0.00000 0.11390 0.11413 5.75125 R11 5.22908 -0.00024 0.00000 0.08509 0.08708 5.31617 R12 2.09976 -0.00004 0.00000 -0.00031 -0.00111 2.09865 R13 2.09559 0.00018 0.00000 0.01417 0.01417 2.10977 R14 2.91569 -0.00006 0.00000 0.03711 0.03779 2.95348 R15 6.19791 -0.00010 0.00000 -0.04483 -0.04559 6.15232 R16 2.09639 0.00013 0.00000 0.05397 0.05392 2.15032 R17 2.09885 0.00016 0.00000 0.02683 0.02683 2.12568 R18 6.69719 0.00022 0.00000 -0.01985 -0.01902 6.67816 R19 2.01916 -0.00036 0.00000 -0.06037 -0.06008 1.95908 R20 2.54308 -0.00047 0.00000 -0.03417 -0.03476 2.50833 R21 2.65267 -0.00038 0.00000 -0.08717 -0.08656 2.56611 R22 2.01794 -0.00014 0.00000 -0.00536 -0.00542 2.01252 R23 2.65149 -0.00002 0.00000 -0.02333 -0.02331 2.62819 R24 2.75860 -0.00045 0.00000 -0.06801 -0.06739 2.69121 R25 2.75687 -0.00038 0.00000 -0.02406 -0.02361 2.73326 R26 2.07165 0.00015 0.00000 0.00761 0.00761 2.07925 R27 2.07491 0.00005 0.00000 0.00314 0.00393 2.07884 A1 2.10999 0.00003 0.00000 0.01946 0.01981 2.12980 A2 2.13065 -0.00006 0.00000 -0.02106 -0.01904 2.11162 A3 2.04253 0.00003 0.00000 0.00145 -0.00116 2.04137 A4 2.14887 0.00016 0.00000 0.04150 0.04099 2.18985 A5 2.12832 -0.00014 0.00000 -0.01468 -0.01442 2.11391 A6 2.00581 -0.00002 0.00000 -0.02687 -0.02661 1.97920 A7 2.14943 0.00004 0.00000 -0.00736 -0.00802 2.14141 A8 2.12746 -0.00002 0.00000 0.00405 0.00436 2.13183 A9 2.00619 -0.00002 0.00000 0.00317 0.00349 2.00967 A10 2.11113 -0.00013 0.00000 -0.03543 -0.03485 2.07628 A11 2.04359 0.00005 0.00000 0.02956 0.02735 2.07094 A12 2.12846 0.00008 0.00000 0.00585 0.00729 2.13575 A13 1.63702 -0.00018 0.00000 -0.03929 -0.03823 1.59879 A14 1.75408 -0.00022 0.00000 -0.07896 -0.07549 1.67860 A15 1.88087 0.00009 0.00000 0.00443 0.00469 1.88556 A16 1.90540 -0.00001 0.00000 -0.01307 -0.01342 1.89198 A17 2.01266 0.00004 0.00000 0.01270 0.01212 2.02477 A18 1.84656 -0.00010 0.00000 -0.00582 -0.00598 1.84058 A19 1.90688 -0.00001 0.00000 0.00421 0.00409 1.91097 A20 1.90423 -0.00002 0.00000 -0.00387 -0.00310 1.90113 A21 2.19931 -0.00015 0.00000 -0.03933 -0.04007 2.15924 A22 2.01319 -0.00014 0.00000 -0.02600 -0.02657 1.98662 A23 1.89649 0.00013 0.00000 0.01176 0.01102 1.90750 A24 1.88770 0.00001 0.00000 -0.01078 -0.01056 1.87714 A25 1.90083 0.00011 0.00000 0.02546 0.02666 1.92750 A26 1.90890 0.00004 0.00000 0.00282 0.00244 1.91134 A27 1.84982 -0.00016 0.00000 -0.00164 -0.00184 1.84798 A28 1.92683 -0.00043 0.00000 -0.07616 -0.07527 1.85156 A29 2.38239 0.00009 0.00000 -0.01577 -0.01775 2.36465 A30 1.97040 -0.00014 0.00000 -0.01109 -0.00862 1.96178 A31 1.93040 0.00006 0.00000 0.02687 0.02634 1.95673 A32 1.80745 0.00024 0.00000 0.11317 0.11344 1.92090 A33 2.38566 0.00001 0.00000 0.01630 0.01440 2.40007 A34 1.93095 -0.00001 0.00000 -0.00725 -0.00758 1.92338 A35 1.96657 0.00000 0.00000 -0.00902 -0.00719 1.95938 A36 1.73734 0.00006 0.00000 0.08092 0.07946 1.81681 A37 1.85394 -0.00001 0.00000 -0.01747 -0.01885 1.83509 A38 1.85460 -0.00014 0.00000 -0.03653 -0.03710 1.81750 A39 1.85376 0.00010 0.00000 0.02978 0.02775 1.88150 A40 1.89211 0.00000 0.00000 0.00527 0.00581 1.89793 A41 1.88680 0.00007 0.00000 -0.04282 -0.04071 1.84609 A42 1.89072 -0.00005 0.00000 -0.02638 -0.02706 1.86366 A43 1.89104 0.00007 0.00000 -0.01260 -0.00946 1.88158 A44 2.04087 -0.00017 0.00000 0.04666 0.04426 2.08513 A45 0.87829 0.00002 0.00000 -0.00645 -0.00850 0.86979 A46 2.29237 -0.00012 0.00000 0.06523 0.06043 2.35280 A47 2.25018 0.00000 0.00000 0.12363 0.12104 2.37122 D1 0.02556 -0.00001 0.00000 -0.03549 -0.03556 -0.01000 D2 -3.13793 0.00000 0.00000 -0.03892 -0.03833 3.10693 D3 -3.10894 -0.00011 0.00000 -0.01003 -0.01110 -3.12004 D4 0.01075 -0.00010 0.00000 -0.01346 -0.01387 -0.00312 D5 0.06559 -0.00002 0.00000 -0.01270 -0.01271 0.05289 D6 -3.07496 -0.00004 0.00000 0.00801 0.00749 -3.06747 D7 -3.08274 0.00007 0.00000 -0.03701 -0.03631 -3.11905 D8 0.05989 0.00005 0.00000 -0.01630 -0.01611 0.04378 D9 2.17134 0.00000 0.00000 -0.05016 -0.04820 2.12313 D10 -0.96343 -0.00010 0.00000 -0.02571 -0.02503 -0.98845 D11 1.96467 0.00007 0.00000 0.06320 0.06394 2.02861 D12 -2.32076 -0.00001 0.00000 0.05203 0.05257 -2.26819 D13 -0.17024 -0.00001 0.00000 0.04574 0.04652 -0.12373 D14 -1.15643 0.00006 0.00000 0.06634 0.06646 -1.08997 D15 0.84132 -0.00002 0.00000 0.05516 0.05509 0.89641 D16 2.99184 -0.00002 0.00000 0.04888 0.04903 3.04088 D17 0.00559 0.00005 0.00000 0.04192 0.04115 0.04674 D18 -3.13710 0.00007 0.00000 0.02020 0.02018 -3.11692 D19 3.13032 0.00006 0.00000 0.03187 0.03141 -3.12145 D20 -0.01236 0.00007 0.00000 0.01015 0.01044 -0.00192 D21 -0.15131 -0.00004 0.00000 -0.01914 -0.01889 -0.17020 D22 -2.29074 -0.00018 0.00000 -0.04337 -0.04342 -2.33416 D23 1.99186 -0.00007 0.00000 -0.04189 -0.04135 1.95050 D24 3.00607 -0.00005 0.00000 -0.00974 -0.00980 2.99627 D25 0.86664 -0.00019 0.00000 -0.03398 -0.03433 0.83231 D26 -1.13395 -0.00008 0.00000 -0.03249 -0.03226 -1.16621 D27 1.02469 0.00012 0.00000 0.04818 0.05009 1.07478 D28 -2.11585 0.00010 0.00000 0.06914 0.07104 -2.04481 D29 0.97194 0.00019 0.00000 0.04880 0.04957 1.02151 D30 -0.96443 0.00011 0.00000 -0.08944 -0.09157 -1.05600 D31 -0.97133 0.00003 0.00000 0.00521 0.00529 -0.96605 D32 1.04756 -0.00013 0.00000 0.02696 0.02889 1.07645 D33 -0.66508 0.00003 0.00000 -0.01317 -0.01422 -0.67930 D34 -2.70158 0.00004 0.00000 0.00272 0.00200 -2.69958 D35 1.53377 0.00013 0.00000 0.00829 0.00683 1.54060 D36 0.22103 0.00000 0.00000 -0.02386 -0.02313 0.19790 D37 2.35813 0.00016 0.00000 -0.00697 -0.00712 2.35101 D38 -1.91082 0.00005 0.00000 0.00666 0.00712 -1.90370 D39 -1.89990 -0.00014 0.00000 -0.04179 -0.04122 -1.94112 D40 0.23720 0.00002 0.00000 -0.02490 -0.02520 0.21200 D41 2.25144 -0.00009 0.00000 -0.01127 -0.01096 2.24047 D42 2.37217 0.00000 0.00000 -0.03503 -0.03461 2.33756 D43 -1.77391 0.00016 0.00000 -0.01813 -0.01860 -1.79251 D44 0.24032 0.00005 0.00000 -0.00450 -0.00436 0.23596 D45 -0.61440 0.00008 0.00000 0.02893 0.02741 -0.58699 D46 0.73652 0.00006 0.00000 0.00086 0.00139 0.73791 D47 -1.46946 0.00007 0.00000 0.00839 0.00903 -1.46043 D48 2.76169 0.00005 0.00000 -0.00681 -0.00652 2.75517 D49 0.48500 0.00017 0.00000 0.05669 0.05833 0.54333 D50 1.22759 -0.00015 0.00000 -0.10773 -0.10942 1.11817 D51 -1.91388 -0.00018 0.00000 -0.09808 -0.10052 -2.01440 D52 0.00261 0.00001 0.00000 -0.00527 -0.00519 -0.00258 D53 -3.14053 0.00003 0.00000 0.02963 0.02908 -3.11146 D54 -3.13910 0.00004 0.00000 -0.01477 -0.01408 3.13000 D55 0.00094 0.00006 0.00000 0.02013 0.02019 0.02113 D56 3.11340 -0.00004 0.00000 -0.07867 -0.07796 3.03544 D57 -0.02811 -0.00006 0.00000 -0.07156 -0.07122 -0.09932 D58 -1.18509 0.00009 0.00000 0.08298 0.08527 -1.09982 D59 1.95807 0.00006 0.00000 0.04758 0.05052 2.00859 D60 0.02666 -0.00004 0.00000 0.03959 0.03865 0.06531 D61 -3.11608 -0.00002 0.00000 0.06557 0.06368 -3.05241 D62 0.04296 0.00003 0.00000 0.09319 0.09349 0.13645 D63 2.07154 0.00003 0.00000 0.08044 0.07925 2.15080 D64 -1.98342 -0.00013 0.00000 0.11343 0.11071 -1.87271 D65 -0.04244 0.00000 0.00000 -0.08156 -0.08139 -0.12383 D66 -2.07197 -0.00003 0.00000 -0.09008 -0.08866 -2.16063 D67 1.98107 0.00017 0.00000 -0.12213 -0.11931 1.86177 D68 1.56757 -0.00006 0.00000 0.05364 0.05678 1.62435 D69 0.38931 -0.00003 0.00000 -0.04682 -0.05003 0.33927 D70 -0.43438 -0.00025 0.00000 0.04728 0.04963 -0.38475 D71 -1.61264 -0.00022 0.00000 -0.05318 -0.05719 -1.66983 D72 -2.57580 -0.00011 0.00000 0.05913 0.06192 -2.51387 D73 2.52912 -0.00008 0.00000 -0.04133 -0.04490 2.48423 Item Value Threshold Converged? Maximum Force 0.000858 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.258357 0.001800 NO RMS Displacement 0.054405 0.001200 NO Predicted change in Energy=-2.042309D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986394 0.729495 1.539380 2 6 0 1.738473 1.400134 0.651984 3 6 0 1.665075 -1.451377 0.566693 4 6 0 0.885151 -0.707138 1.523606 5 1 0 0.405863 1.252042 2.281671 6 1 0 0.173288 -1.213180 2.256510 7 6 0 2.556353 0.783041 -0.428659 8 1 0 2.143435 1.115186 -1.404632 9 1 0 3.586047 1.211740 -0.379824 10 6 0 2.655049 -0.776614 -0.407825 11 1 0 2.500071 -1.198551 -1.453178 12 1 0 3.693447 -1.083320 -0.102908 13 1 0 1.614017 -2.547703 0.496300 14 1 0 1.779178 2.488903 0.657325 15 6 0 -1.473252 -0.665603 -1.380534 16 1 0 -0.997072 -1.417447 -1.912258 17 6 0 -1.491858 0.660791 -1.427343 18 1 0 -1.040452 1.432630 -2.005857 19 8 0 -2.263621 -1.153254 -0.389841 20 8 0 -2.304521 1.165626 -0.417896 21 6 0 -2.718945 -0.006485 0.321311 22 1 0 -3.819230 -0.006840 0.325426 23 1 0 -2.174181 -0.011493 1.277016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342703 0.000000 3 C 2.482524 2.853730 0.000000 4 C 1.440282 2.434847 1.441476 0.000000 5 H 1.077529 2.110371 3.440238 2.154708 0.000000 6 H 2.224725 3.442923 2.266638 1.140165 2.476296 7 C 2.518098 1.489135 2.603407 2.970671 3.491485 8 H 3.186645 2.115386 3.271420 3.671337 4.077587 9 H 3.267124 2.124535 3.417341 3.820991 4.147139 10 C 2.973950 2.588733 1.544357 2.620646 4.050638 11 H 3.868331 3.430000 2.200232 3.422089 4.933580 12 H 3.648498 3.249512 2.167516 3.267045 4.684906 13 H 3.495991 3.952866 1.099770 2.230310 4.368667 14 H 2.121803 1.089542 3.942973 3.429928 2.460554 15 C 4.064733 4.325919 3.776007 3.741366 4.540945 16 H 4.522975 4.690129 3.637771 3.981515 5.165601 17 C 3.866252 3.912195 4.289949 4.028585 4.208053 18 H 4.143816 3.845465 4.717562 4.554521 4.528503 19 O 4.222468 4.860241 4.054440 3.711477 4.477562 20 O 3.853734 4.188728 4.855493 4.177401 3.826396 21 C 3.969244 4.685776 4.622505 3.863410 3.897604 22 H 5.010978 5.742323 5.676486 4.904819 4.823182 23 H 3.256859 4.206211 4.161455 3.147100 3.043431 6 7 8 9 10 6 H 0.000000 7 C 4.107801 0.000000 8 H 4.765157 1.110560 0.000000 9 H 4.947466 1.116440 1.772198 0.000000 10 C 3.667206 1.562914 2.198699 2.195699 0.000000 11 H 4.379032 2.231482 2.341564 2.853232 1.137898 12 H 4.239721 2.209615 2.988386 2.314199 1.124862 13 H 2.637232 3.582932 4.160598 4.334733 2.244537 14 H 4.340702 2.166409 2.504285 2.443685 3.544756 15 C 4.029767 4.386611 4.031403 5.488383 4.242800 16 H 4.334754 4.435092 4.066288 5.501451 4.001496 17 C 4.455923 4.171370 3.663652 5.214016 4.505817 18 H 5.161516 3.980770 3.255669 4.908898 4.592515 19 O 3.597956 5.194506 5.059422 6.309668 4.933101 20 O 4.353240 4.875919 4.556370 5.890872 5.326324 21 C 3.683221 5.386518 5.280128 6.459767 5.477640 22 H 4.596144 6.468432 6.309153 7.537934 6.560982 23 H 2.813196 5.091028 5.206000 6.117323 5.171610 11 12 13 14 15 11 H 0.000000 12 H 1.805728 0.000000 13 H 2.530962 2.612948 0.000000 14 H 4.309434 4.123488 5.041885 0.000000 15 C 4.009565 5.338689 4.073824 4.968106 0.000000 16 H 3.533933 5.038487 3.727790 5.437820 1.036701 17 C 4.403785 5.628805 4.862232 4.288066 1.327350 18 H 4.445658 5.688675 5.399079 4.019772 2.231799 19 O 4.881137 5.964384 4.214951 5.541307 1.357924 20 O 5.453920 6.413470 5.475355 4.425355 2.229591 21 C 5.639855 6.516004 5.026228 5.154898 2.209630 22 H 6.672119 7.601486 6.000446 6.138490 2.974539 23 H 5.541813 6.122259 4.625184 4.718585 2.825196 16 17 18 19 20 16 H 0.000000 17 C 2.190669 0.000000 18 H 2.851944 1.064979 0.000000 19 O 1.997923 2.227731 3.285490 0.000000 20 O 3.258037 1.390777 2.047140 2.319410 0.000000 21 C 3.153489 2.238032 3.210000 1.424127 1.446380 22 H 3.868025 2.989078 3.902379 2.060532 2.054640 23 H 3.678826 2.868987 3.761394 2.022382 2.067685 21 22 23 21 C 0.000000 22 H 1.100293 0.000000 23 H 1.100075 1.900455 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 1.233208 0.771752 1.334936 2 6 0 1.824462 1.410437 0.312511 3 6 0 1.735907 -1.441866 0.329891 4 6 0 1.129867 -0.664067 1.381365 5 1 0 0.787173 1.320214 2.148146 6 1 0 0.552171 -1.143206 2.239660 7 6 0 2.447022 0.755706 -0.871241 8 1 0 1.874907 1.060216 -1.773072 9 1 0 3.470367 1.179620 -1.010882 10 6 0 2.546855 -0.803133 -0.818769 11 1 0 2.216727 -1.255984 -1.809100 12 1 0 3.621714 -1.106469 -0.684684 13 1 0 1.672981 -2.539515 0.303401 14 1 0 1.866158 2.498598 0.276909 15 6 0 -1.686500 -0.697640 -1.081310 16 1 0 -1.307770 -1.468220 -1.662272 17 6 0 -1.711947 0.626784 -1.165652 18 1 0 -1.364618 1.377856 -1.836050 19 8 0 -2.297873 -1.150034 0.043644 20 8 0 -2.341500 1.167097 -0.049415 21 6 0 -2.625401 0.020654 0.785501 22 1 0 -3.709078 0.026913 0.975892 23 1 0 -1.926578 0.041723 1.634834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7807093 0.6522217 0.6314209 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 352.6133500862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 -0.017101 0.001121 -0.002714 Ang= -1.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346666245707E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9991 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 0.001322679 0.000938231 -0.003633894 2 6 -0.001243783 0.003726658 0.001688760 3 6 -0.034642478 0.051622886 0.045569251 4 6 0.041244170 -0.067917124 -0.054689071 5 1 -0.003177884 0.003361598 0.005267691 6 1 0.020065481 0.010100378 -0.020863838 7 6 0.005886219 -0.016327599 -0.004182664 8 1 0.000210590 -0.001488483 -0.000297249 9 1 -0.002245272 -0.002558181 -0.000722685 10 6 -0.018311915 -0.005304446 0.014008077 11 1 0.000938404 0.007187871 0.015977678 12 1 -0.009056916 0.002617589 -0.002146759 13 1 -0.000883773 0.012681266 0.002519927 14 1 -0.000286417 0.001315904 0.001330402 15 6 0.019298223 -0.012210979 -0.025390748 16 1 0.009667043 -0.014079021 -0.012555749 17 6 0.009276591 0.030845628 -0.010707120 18 1 0.001195544 0.000959639 -0.002938193 19 8 -0.013755640 -0.028371580 0.013608810 20 8 -0.002966494 0.010224846 0.003272772 21 6 -0.018675851 0.010876507 0.025803274 22 1 0.000075628 -0.001000707 0.003666509 23 1 -0.003934147 0.002799120 0.005414818 ------------------------------------------------------------------- Cartesian Forces: Max 0.067917124 RMS 0.018264284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093638795 RMS 0.010892127 Search for a local minimum. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 22 21 23 25 24 ITU= 0 1 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 0 0 1 1 1 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98872. Iteration 1 RMS(Cart)= 0.05265955 RMS(Int)= 0.00260865 Iteration 2 RMS(Cart)= 0.00361848 RMS(Int)= 0.00001651 Iteration 3 RMS(Cart)= 0.00000718 RMS(Int)= 0.00001550 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53734 -0.00615 -0.00259 0.00000 -0.00258 2.53476 R2 2.72174 0.00663 0.04206 0.00000 0.04209 2.76383 R3 2.03623 0.00480 0.01934 0.00000 0.01936 2.05559 R4 2.81406 -0.00277 0.02027 0.00000 0.02027 2.83433 R5 2.05894 0.00131 -0.00214 0.00000 -0.00214 2.05679 R6 2.72400 -0.09364 -0.18855 0.00000 -0.18854 2.53546 R7 2.91841 -0.02394 -0.08364 0.00000 -0.08363 2.83478 R8 2.07826 -0.01276 -0.02100 0.00000 -0.02100 2.05727 R9 2.15460 -0.02130 -0.10044 0.00000 -0.10042 2.05418 R10 5.75125 -0.00351 -0.11284 0.00000 -0.11285 5.63841 R11 5.31617 0.00643 -0.08610 0.00000 -0.08612 5.23005 R12 2.09865 0.00178 0.00109 0.00000 0.00110 2.09976 R13 2.10977 -0.00308 -0.01401 0.00000 -0.01401 2.09575 R14 2.95348 -0.01687 -0.03737 0.00000 -0.03737 2.91610 R15 6.15232 0.00234 0.04507 0.00000 0.04508 6.19740 R16 2.15032 -0.01427 -0.05332 0.00000 -0.05332 2.09700 R17 2.12568 -0.00966 -0.02653 0.00000 -0.02653 2.09915 R18 6.67816 -0.00713 0.01881 0.00000 0.01880 6.69696 R19 1.95908 0.01378 0.05940 0.00000 0.05940 2.01848 R20 2.50833 0.03236 0.03436 0.00000 0.03437 2.54270 R21 2.56611 0.03508 0.08559 0.00000 0.08558 2.65169 R22 2.01252 0.00273 0.00536 0.00000 0.00536 2.01788 R23 2.62819 0.02212 0.02304 0.00000 0.02304 2.65123 R24 2.69121 0.02491 0.06663 0.00000 0.06662 2.75783 R25 2.73326 0.01832 0.02334 0.00000 0.02334 2.75660 R26 2.07925 -0.00006 -0.00752 0.00000 -0.00752 2.07173 R27 2.07884 0.00107 -0.00389 0.00000 -0.00390 2.07494 A1 2.12980 -0.00395 -0.01959 0.00000 -0.01959 2.11021 A2 2.11162 0.00111 0.01882 0.00000 0.01880 2.13042 A3 2.04137 0.00289 0.00115 0.00000 0.00118 2.04254 A4 2.18985 -0.01308 -0.04052 0.00000 -0.04052 2.14933 A5 2.11391 0.00527 0.01425 0.00000 0.01425 2.12816 A6 1.97920 0.00785 0.02631 0.00000 0.02631 2.00551 A7 2.14141 0.00982 0.00793 0.00000 0.00794 2.14934 A8 2.13183 -0.00732 -0.00432 0.00000 -0.00432 2.12751 A9 2.00967 -0.00255 -0.00345 0.00000 -0.00345 2.00622 A10 2.07628 0.00893 0.03446 0.00000 0.03445 2.11073 A11 2.07094 -0.00515 -0.02704 0.00000 -0.02702 2.04392 A12 2.13575 -0.00372 -0.00721 0.00000 -0.00723 2.12853 A13 1.59879 0.00413 0.03780 0.00000 0.03779 1.63658 A14 1.67860 0.01056 0.07463 0.00000 0.07460 1.75319 A15 1.88556 0.00230 -0.00464 0.00000 -0.00465 1.88092 A16 1.89198 0.00064 0.01327 0.00000 0.01327 1.90525 A17 2.02477 -0.00596 -0.01198 0.00000 -0.01197 2.01280 A18 1.84058 -0.00077 0.00591 0.00000 0.00591 1.84649 A19 1.91097 0.00359 -0.00404 0.00000 -0.00404 1.90693 A20 1.90113 0.00061 0.00306 0.00000 0.00306 1.90419 A21 2.15924 -0.00046 0.03962 0.00000 0.03963 2.19887 A22 1.98662 0.00373 0.02627 0.00000 0.02628 2.01290 A23 1.90750 0.00307 -0.01089 0.00000 -0.01088 1.89662 A24 1.87714 -0.00007 0.01044 0.00000 0.01044 1.88758 A25 1.92750 -0.00309 -0.02636 0.00000 -0.02638 1.90112 A26 1.91134 -0.00172 -0.00241 0.00000 -0.00240 1.90894 A27 1.84798 -0.00230 0.00182 0.00000 0.00182 1.84980 A28 1.85156 0.01212 0.07442 0.00000 0.07441 1.92597 A29 2.36465 0.00774 0.01755 0.00000 0.01757 2.38221 A30 1.96178 -0.00116 0.00852 0.00000 0.00849 1.97027 A31 1.95673 -0.00661 -0.02604 0.00000 -0.02603 1.93070 A32 1.92090 -0.01647 -0.11216 0.00000 -0.11216 1.80873 A33 2.40007 -0.00449 -0.01424 0.00000 -0.01422 2.38585 A34 1.92338 -0.00281 0.00749 0.00000 0.00749 1.93087 A35 1.95938 0.00727 0.00711 0.00000 0.00709 1.96647 A36 1.81681 -0.00379 -0.07857 0.00000 -0.07855 1.73826 A37 1.83509 0.00348 0.01864 0.00000 0.01865 1.85375 A38 1.81750 0.00879 0.03668 0.00000 0.03669 1.85419 A39 1.88150 -0.00296 -0.02743 0.00000 -0.02741 1.85409 A40 1.89793 -0.00127 -0.00575 0.00000 -0.00575 1.89217 A41 1.84609 0.00168 0.04025 0.00000 0.04022 1.88632 A42 1.86366 0.00551 0.02675 0.00000 0.02676 1.89042 A43 1.88158 -0.00376 0.00936 0.00000 0.00933 1.89090 A44 2.08513 0.00024 -0.04376 0.00000 -0.04373 2.04139 A45 0.86979 -0.00131 0.00841 0.00000 0.00843 0.87822 A46 2.35280 0.00387 -0.05974 0.00000 -0.05970 2.29310 A47 2.37122 -0.00664 -0.11967 0.00000 -0.11965 2.25157 D1 -0.01000 -0.00115 0.03516 0.00000 0.03516 0.02516 D2 3.10693 0.00087 0.03790 0.00000 0.03789 -3.13837 D3 -3.12004 -0.00323 0.01098 0.00000 0.01099 -3.10905 D4 -0.00312 -0.00122 0.01372 0.00000 0.01372 0.01060 D5 0.05289 0.00268 0.01256 0.00000 0.01256 0.06545 D6 -3.06747 -0.00028 -0.00740 0.00000 -0.00740 -3.07487 D7 -3.11905 0.00466 0.03590 0.00000 0.03589 -3.08316 D8 0.04378 0.00171 0.01593 0.00000 0.01593 0.05971 D9 2.12313 0.00306 0.04766 0.00000 0.04764 2.17077 D10 -0.98845 0.00119 0.02474 0.00000 0.02474 -0.96371 D11 2.02861 0.00202 -0.06322 0.00000 -0.06322 1.96539 D12 -2.26819 0.00260 -0.05198 0.00000 -0.05198 -2.32018 D13 -0.12373 -0.00032 -0.04599 0.00000 -0.04600 -0.16973 D14 -1.08997 0.00015 -0.06571 0.00000 -0.06571 -1.15568 D15 0.89641 0.00073 -0.05447 0.00000 -0.05446 0.84194 D16 3.04088 -0.00220 -0.04848 0.00000 -0.04848 2.99239 D17 0.04674 -0.00064 -0.04069 0.00000 -0.04068 0.00606 D18 -3.11692 0.00242 -0.01995 0.00000 -0.01995 -3.13687 D19 -3.12145 -0.00290 -0.03106 0.00000 -0.03105 3.13068 D20 -0.00192 0.00016 -0.01032 0.00000 -0.01033 -0.01225 D21 -0.17020 -0.00289 0.01868 0.00000 0.01867 -0.15153 D22 -2.33416 -0.00390 0.04293 0.00000 0.04293 -2.29123 D23 1.95050 -0.00272 0.04088 0.00000 0.04088 1.99138 D24 2.99627 -0.00069 0.00969 0.00000 0.00969 3.00596 D25 0.83231 -0.00170 0.03394 0.00000 0.03395 0.86626 D26 -1.16621 -0.00052 0.03190 0.00000 0.03189 -1.13432 D27 1.07478 -0.00601 -0.04953 0.00000 -0.04955 1.02523 D28 -2.04481 -0.00923 -0.07024 0.00000 -0.07026 -2.11507 D29 1.02151 -0.00930 -0.04901 0.00000 -0.04902 0.97249 D30 -1.05600 0.00293 0.09053 0.00000 0.09056 -0.96544 D31 -0.96605 -0.00347 -0.00523 0.00000 -0.00523 -0.97127 D32 1.07645 0.00417 -0.02856 0.00000 -0.02859 1.04786 D33 -0.67930 0.00044 0.01406 0.00000 0.01407 -0.66523 D34 -2.69958 -0.00098 -0.00198 0.00000 -0.00197 -2.70154 D35 1.54060 -0.00304 -0.00675 0.00000 -0.00673 1.53386 D36 0.19790 0.00244 0.02287 0.00000 0.02286 0.22076 D37 2.35101 0.00685 0.00704 0.00000 0.00704 2.35806 D38 -1.90370 0.00126 -0.00704 0.00000 -0.00705 -1.91074 D39 -1.94112 0.00084 0.04075 0.00000 0.04074 -1.90037 D40 0.21200 0.00526 0.02492 0.00000 0.02492 0.23692 D41 2.24047 -0.00033 0.01084 0.00000 0.01084 2.25131 D42 2.33756 -0.00052 0.03422 0.00000 0.03422 2.37177 D43 -1.79251 0.00390 0.01839 0.00000 0.01839 -1.77412 D44 0.23596 -0.00169 0.00431 0.00000 0.00431 0.24027 D45 -0.58699 -0.00826 -0.02711 0.00000 -0.02709 -0.61407 D46 0.73791 -0.00395 -0.00137 0.00000 -0.00138 0.73653 D47 -1.46043 -0.00875 -0.00893 0.00000 -0.00893 -1.46937 D48 2.75517 -0.00375 0.00645 0.00000 0.00644 2.76161 D49 0.54333 -0.00744 -0.05767 0.00000 -0.05769 0.48564 D50 1.11817 0.00475 0.10819 0.00000 0.10821 1.22638 D51 -2.01440 0.01048 0.09939 0.00000 0.09942 -1.91499 D52 -0.00258 0.00241 0.00513 0.00000 0.00513 0.00255 D53 -3.11146 0.00358 -0.02875 0.00000 -0.02875 -3.14020 D54 3.13000 -0.00329 0.01392 0.00000 0.01391 -3.13927 D55 0.02113 -0.00211 -0.01997 0.00000 -0.01997 0.00117 D56 3.03544 -0.00320 0.07708 0.00000 0.07707 3.11251 D57 -0.09932 0.00106 0.07041 0.00000 0.07041 -0.02891 D58 -1.09982 -0.00278 -0.08431 0.00000 -0.08434 -1.18415 D59 2.00859 -0.00410 -0.04995 0.00000 -0.04998 1.95861 D60 0.06531 0.00230 -0.03821 0.00000 -0.03820 0.02711 D61 -3.05241 0.00335 -0.06296 0.00000 -0.06294 -3.11535 D62 0.13645 0.00036 -0.09243 0.00000 -0.09244 0.04401 D63 2.15080 0.00461 -0.07836 0.00000 -0.07835 2.07245 D64 -1.87271 0.00523 -0.10946 0.00000 -0.10944 -1.98214 D65 -0.12383 -0.00176 0.08047 0.00000 0.08047 -0.04336 D66 -2.16063 -0.00162 0.08766 0.00000 0.08765 -2.07298 D67 1.86177 -0.00312 0.11796 0.00000 0.11793 1.97970 D68 1.62435 0.00045 -0.05614 0.00000 -0.05618 1.56817 D69 0.33927 0.00439 0.04947 0.00000 0.04951 0.38878 D70 -0.38475 0.00476 -0.04907 0.00000 -0.04910 -0.43385 D71 -1.66983 0.00871 0.05654 0.00000 0.05659 -1.61324 D72 -2.51387 0.00034 -0.06122 0.00000 -0.06126 -2.57513 D73 2.48423 0.00429 0.04439 0.00000 0.04443 2.52866 Item Value Threshold Converged? Maximum Force 0.093639 0.000450 NO RMS Force 0.010892 0.000300 NO Maximum Displacement 0.255416 0.001800 NO RMS Displacement 0.053778 0.001200 NO Predicted change in Energy=-1.067826D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.968915 0.741264 1.513468 2 6 0 1.745504 1.425081 0.659955 3 6 0 1.641328 -1.414319 0.587113 4 6 0 0.886460 -0.717593 1.450200 5 1 0 0.370463 1.237681 2.274175 6 1 0 0.190265 -1.204243 2.128508 7 6 0 2.548754 0.769116 -0.423598 8 1 0 2.114997 1.075092 -1.399751 9 1 0 3.579865 1.177240 -0.410207 10 6 0 2.614379 -0.771149 -0.356181 11 1 0 2.448620 -1.183315 -1.373060 12 1 0 3.639073 -1.083826 -0.062641 13 1 0 1.599858 -2.500878 0.533726 14 1 0 1.821662 2.510290 0.693938 15 6 0 -1.452496 -0.672953 -1.445151 16 1 0 -1.020857 -1.442283 -2.047418 17 6 0 -1.476408 0.672364 -1.450058 18 1 0 -1.075605 1.454517 -2.056545 19 8 0 -2.189749 -1.176375 -0.362550 20 8 0 -2.229791 1.157321 -0.370447 21 6 0 -2.674026 -0.014573 0.376022 22 1 0 -3.770177 -0.032169 0.369226 23 1 0 -2.182321 -0.005708 1.357744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341336 0.000000 3 C 2.440658 2.842244 0.000000 4 C 1.462554 2.439978 1.341705 0.000000 5 H 1.087772 2.128747 3.390336 2.183639 0.000000 6 H 2.183934 3.389507 2.127349 1.087023 2.452892 7 C 2.499779 1.499863 2.571449 2.912841 3.498926 8 H 3.148300 2.121652 3.220118 3.584026 4.070327 9 H 3.272256 2.138118 3.386555 3.782318 4.184473 10 C 2.913852 2.571168 1.500100 2.500317 3.998666 11 H 3.771681 3.381013 2.132454 3.260067 4.845851 12 H 3.597891 3.225269 2.126592 3.162229 4.640465 13 H 3.445209 3.930687 1.088660 2.128137 4.303184 14 H 2.127971 1.088409 3.930202 3.444672 2.494527 15 C 4.076355 4.365825 3.775112 3.722334 4.561478 16 H 4.626768 4.817095 3.745499 4.049243 5.272014 17 C 3.842764 3.924214 4.269026 3.990817 4.195285 18 H 4.175379 3.916491 4.754038 4.567825 4.570915 19 O 4.144145 4.826936 3.954191 3.599946 4.397120 20 O 3.735500 4.115386 4.745083 4.067072 3.709690 21 C 3.890513 4.656766 4.541599 3.784859 3.800004 22 H 4.936241 5.712341 5.589472 4.829346 4.731410 23 H 3.242299 4.238145 4.147089 3.151625 2.983716 6 7 8 9 10 6 H 0.000000 7 C 3.996231 0.000000 8 H 4.620452 1.111144 0.000000 9 H 4.858592 1.109024 1.770726 0.000000 10 C 3.498225 1.543136 2.178767 2.175156 0.000000 11 H 4.166723 2.173359 2.283072 2.789090 1.109684 12 H 4.087776 2.180018 2.961688 2.288390 1.110824 13 H 2.492297 3.536910 4.097715 4.282521 2.193889 14 H 4.303162 2.192997 2.555263 2.467272 3.535392 15 C 3.968876 4.374144 3.973000 5.460676 4.211291 16 H 4.354519 4.502132 4.073110 5.541570 4.065174 17 C 4.370994 4.155106 3.614264 5.186721 4.473794 18 H 5.117236 4.033890 3.279525 4.945777 4.632582 19 O 3.445376 5.122702 4.967467 6.231390 4.821193 20 O 4.204573 4.794582 4.465805 5.809826 5.213941 21 C 3.562399 5.341440 5.222593 6.414804 5.392194 22 H 4.489313 6.418685 6.244244 7.489546 6.467988 23 H 2.767621 5.114352 5.219085 6.142295 5.150900 11 12 13 14 15 11 H 0.000000 12 H 1.773210 0.000000 13 H 2.468239 2.553838 0.000000 14 H 4.278817 4.097934 5.018633 0.000000 15 C 3.935019 5.291902 4.071134 5.042703 0.000000 16 H 3.543881 5.077674 3.827672 5.587287 1.068132 17 C 4.342270 5.583661 4.844406 4.341884 1.345538 18 H 4.454826 5.713758 5.432565 4.132066 2.245435 19 O 4.747172 5.837266 4.113240 5.549693 1.403211 20 O 5.326475 6.289757 5.372724 4.402013 2.260327 21 C 5.537756 6.418017 4.946985 5.165967 2.289600 22 H 6.560040 7.495964 5.912602 6.151277 3.012344 23 H 5.503604 6.088387 4.605405 4.775224 2.972218 16 17 18 19 20 16 H 0.000000 17 C 2.244125 0.000000 18 H 2.897332 1.067817 0.000000 19 O 2.067800 2.260390 3.321525 0.000000 20 O 3.321399 1.402971 2.064799 2.334052 0.000000 21 C 3.262573 2.289265 3.260453 1.459382 1.458730 22 H 3.922672 3.011235 3.918586 2.083856 2.082016 23 H 3.874000 2.973524 3.874848 2.080848 2.083635 21 22 23 21 C 0.000000 22 H 1.096314 0.000000 23 H 1.098012 1.870603 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 1.206582 0.818144 1.281100 2 6 0 1.830277 1.432230 0.264692 3 6 0 1.693742 -1.403684 0.396246 4 6 0 1.103497 -0.640011 1.328225 5 1 0 0.751343 1.372575 2.098787 6 1 0 0.530414 -1.069895 2.145779 7 6 0 2.430650 0.694434 -0.894962 8 1 0 1.838098 0.946298 -1.800548 9 1 0 3.451804 1.083323 -1.084554 10 6 0 2.495261 -0.839474 -0.739332 11 1 0 2.154317 -1.311755 -1.683846 12 1 0 3.552745 -1.152050 -0.605344 13 1 0 1.635535 -2.490486 0.421780 14 1 0 1.919316 2.515817 0.214244 15 6 0 -1.697316 -0.734412 -1.121735 16 1 0 -1.381271 -1.548074 -1.737344 17 6 0 -1.711573 0.608132 -1.210306 18 1 0 -1.414935 1.342907 -1.926089 19 8 0 -2.241578 -1.154785 0.101403 20 8 0 -2.264788 1.174113 -0.051881 21 6 0 -2.583123 0.060072 0.834387 22 1 0 -3.664273 0.062493 1.016076 23 1 0 -1.930155 0.121640 1.714996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7832993 0.6700677 0.6474317 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 353.9125709775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Lowest energy guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000225 0.000016 -0.000035 Ang= -0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 0.016876 -0.001106 0.002679 Ang= 1.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.564779970876E-01 A.U. after 7 cycles NFock= 6 Conv=0.84D-08 -V/T= 0.9985 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 -0.000367909 -0.000174466 -0.000340706 2 6 0.000034819 -0.000013174 0.000227552 3 6 -0.000171127 0.000410713 0.000431240 4 6 0.000481406 -0.000059263 -0.000516729 5 1 0.000394928 -0.000093652 0.000243038 6 1 -0.000199616 -0.000043560 0.000266316 7 6 -0.000446965 -0.000425248 0.000073800 8 1 0.000208685 -0.000019901 -0.000158972 9 1 0.000127037 0.000069991 -0.000148174 10 6 -0.000675579 0.000237307 -0.000004557 11 1 0.000833386 -0.000105152 -0.000043932 12 1 0.000056715 0.000013798 -0.000015758 13 1 -0.000183971 0.000124096 -0.000140355 14 1 -0.000085585 0.000052681 0.000016430 15 6 0.000045968 0.000142238 -0.000355989 16 1 -0.000167412 -0.000004920 0.000383441 17 6 0.000060171 -0.000053270 -0.000180506 18 1 0.000062567 -0.000096244 0.000103102 19 8 -0.000156122 0.000123067 -0.000020534 20 8 -0.000252673 -0.000001750 0.000367995 21 6 0.000830176 -0.000225951 -0.000585058 22 1 -0.000143405 -0.000095753 0.000131424 23 1 -0.000285494 0.000238410 0.000266932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833386 RMS 0.000277791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000554349 RMS 0.000110793 Search for a local minimum. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 22 21 23 25 24 26 ITU= 0 0 1 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 0 0 1 1 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01664 0.00000 0.00029 0.00231 0.00487 Eigenvalues --- 0.00642 0.01032 0.01081 0.01314 0.01605 Eigenvalues --- 0.01736 0.01829 0.01985 0.02092 0.02259 Eigenvalues --- 0.02382 0.03046 0.03213 0.03514 0.04737 Eigenvalues --- 0.04816 0.05202 0.05293 0.05787 0.06982 Eigenvalues --- 0.07563 0.07919 0.08035 0.08863 0.08977 Eigenvalues --- 0.11410 0.12131 0.14444 0.15458 0.16006 Eigenvalues --- 0.16953 0.18038 0.20353 0.20789 0.21563 Eigenvalues --- 0.25674 0.27507 0.28534 0.30711 0.31322 Eigenvalues --- 0.31929 0.32089 0.32463 0.32769 0.33248 Eigenvalues --- 0.33927 0.34359 0.34655 0.35024 0.35129 Eigenvalues --- 0.35392 0.36298 0.36796 0.40814 0.44080 Eigenvalues --- 0.50287 0.53997 0.65162 RFO step: Lambda=-1.66438494D-02 EMin=-1.66436199D-02 I= 1 Eig= -1.66D-02 Dot1= 3.73D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.73D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.01D-04. Quartic linear search produced a step of -0.00665. Iteration 1 RMS(Cart)= 0.05856915 RMS(Int)= 0.00287251 Iteration 2 RMS(Cart)= 0.00269979 RMS(Int)= 0.00137221 Iteration 3 RMS(Cart)= 0.00000790 RMS(Int)= 0.00137219 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53476 -0.00010 0.00000 -0.00563 -0.00564 2.52912 R2 2.76383 -0.00025 0.00000 0.01762 0.01788 2.78171 R3 2.05559 -0.00001 0.00000 -0.01618 -0.01656 2.03903 R4 2.83433 0.00016 0.00000 0.09023 0.08939 2.92372 R5 2.05679 0.00005 0.00000 0.00321 0.00321 2.06001 R6 2.53546 -0.00055 -0.00001 0.01421 0.01397 2.54942 R7 2.83478 -0.00002 -0.00001 -0.00510 -0.00528 2.82950 R8 2.05727 -0.00011 0.00000 -0.00443 -0.00443 2.05284 R9 2.05418 0.00025 -0.00001 0.03337 0.03302 2.08720 R10 5.63841 0.00003 -0.00001 -0.04073 -0.03994 5.59847 R11 5.23005 -0.00014 -0.00001 -0.05086 -0.05157 5.17848 R12 2.09976 -0.00002 0.00000 0.00199 0.00159 2.10135 R13 2.09575 0.00014 0.00000 0.02819 0.02819 2.12394 R14 2.91610 -0.00027 0.00000 -0.04056 -0.04005 2.87605 R15 6.19740 -0.00007 0.00000 0.05861 0.05820 6.25561 R16 2.09700 -0.00005 0.00000 -0.01302 -0.01296 2.08404 R17 2.09915 0.00004 0.00000 0.01248 0.01248 2.11163 R18 6.69696 0.00014 0.00000 0.05535 0.05595 6.75292 R19 2.01848 -0.00022 0.00000 -0.00478 -0.00466 2.01381 R20 2.54270 -0.00012 0.00000 -0.04627 -0.04796 2.49474 R21 2.65169 -0.00004 0.00001 -0.02130 -0.02159 2.63009 R22 2.01788 -0.00011 0.00000 -0.01540 -0.01608 2.00180 R23 2.65123 0.00022 0.00000 -0.00515 -0.00490 2.64634 R24 2.75783 -0.00020 0.00001 -0.00873 -0.00742 2.75041 R25 2.75660 -0.00018 0.00000 -0.03827 -0.03755 2.71905 R26 2.07173 0.00014 0.00000 0.01086 0.01086 2.08259 R27 2.07494 0.00006 0.00000 0.03073 0.03134 2.10628 A1 2.11021 -0.00002 0.00000 -0.00082 0.00039 2.11060 A2 2.13042 -0.00005 0.00000 0.04531 0.04456 2.17498 A3 2.04254 0.00007 0.00000 -0.04442 -0.04494 1.99761 A4 2.14933 -0.00003 0.00000 -0.02053 -0.02077 2.12856 A5 2.12816 -0.00006 0.00000 -0.01357 -0.01350 2.11466 A6 2.00551 0.00008 0.00000 0.03435 0.03443 2.03993 A7 2.14934 0.00018 0.00000 0.00527 0.00540 2.15474 A8 2.12751 -0.00012 0.00000 0.01602 0.01396 2.14147 A9 2.00622 -0.00006 0.00000 -0.01995 -0.02200 1.98423 A10 2.11073 0.00001 0.00000 0.00526 0.00363 2.11436 A11 2.04392 -0.00002 0.00000 -0.04054 -0.04384 2.00008 A12 2.12853 0.00001 0.00000 0.03511 0.03066 2.15919 A13 1.63658 -0.00013 0.00000 0.03319 0.03237 1.66894 A14 1.75319 -0.00009 0.00001 0.07259 0.07350 1.82670 A15 1.88092 0.00014 0.00000 0.01777 0.01545 1.89637 A16 1.90525 0.00000 0.00000 0.07214 0.07326 1.97851 A17 2.01280 -0.00006 0.00000 0.01013 0.00935 2.02215 A18 1.84649 -0.00011 0.00000 -0.02720 -0.02973 1.81677 A19 1.90693 0.00003 0.00000 -0.06293 -0.06001 1.84692 A20 1.90419 0.00000 0.00000 -0.01325 -0.01675 1.88744 A21 2.19887 -0.00016 0.00000 0.06802 0.06738 2.26624 A22 2.01290 -0.00010 0.00000 0.00339 0.00381 2.01671 A23 1.89662 0.00017 0.00000 -0.02457 -0.02697 1.86965 A24 1.88758 0.00001 0.00000 0.01955 0.01919 1.90677 A25 1.90112 0.00006 0.00000 -0.03115 -0.02969 1.87143 A26 1.90894 0.00002 0.00000 0.03111 0.02959 1.93852 A27 1.84980 -0.00019 0.00000 0.00160 0.00217 1.85197 A28 1.92597 -0.00025 0.00001 0.11898 0.11878 2.04476 A29 2.38221 0.00018 0.00000 0.03956 0.03770 2.41992 A30 1.97027 -0.00017 0.00000 -0.00464 -0.00413 1.96615 A31 1.93070 -0.00001 0.00000 -0.03491 -0.03635 1.89435 A32 1.80873 0.00003 -0.00001 -0.11798 -0.11553 1.69320 A33 2.38585 -0.00004 0.00000 -0.01618 -0.01702 2.36882 A34 1.93087 -0.00005 0.00000 0.01233 0.01242 1.94329 A35 1.96647 0.00009 0.00000 0.00383 0.00444 1.97091 A36 1.73826 0.00001 -0.00001 -0.06822 -0.06821 1.67005 A37 1.85375 0.00004 0.00000 0.04559 0.04740 1.90115 A38 1.85419 -0.00005 0.00000 0.02022 0.02150 1.87570 A39 1.85409 0.00007 0.00000 -0.04470 -0.04761 1.80648 A40 1.89217 -0.00001 0.00000 -0.01822 -0.02012 1.87205 A41 1.88632 0.00009 0.00000 0.11711 0.11640 2.00271 A42 1.89042 0.00001 0.00000 -0.05934 -0.06038 1.83004 A43 1.89090 0.00003 0.00000 0.03963 0.03903 1.92993 A44 2.04139 -0.00016 0.00000 -0.03662 -0.03680 2.00459 A45 0.87822 0.00000 0.00000 -0.01782 -0.01899 0.85922 A46 2.29310 -0.00007 0.00000 -0.02835 -0.02928 2.26382 A47 2.25157 -0.00007 -0.00001 -0.06484 -0.06613 2.18544 D1 0.02516 -0.00003 0.00000 0.02737 0.02776 0.05292 D2 -3.13837 0.00001 0.00000 0.04185 0.04207 -3.09629 D3 -3.10905 -0.00015 0.00000 0.01663 0.01642 -3.09264 D4 0.01060 -0.00011 0.00000 0.03112 0.03073 0.04133 D5 0.06545 0.00001 0.00000 -0.04974 -0.04966 0.01579 D6 -3.07487 -0.00004 0.00000 0.09544 0.09184 -2.98303 D7 -3.08316 0.00013 0.00000 -0.03917 -0.03906 -3.12222 D8 0.05971 0.00008 0.00000 0.10601 0.10245 0.16216 D9 2.17077 0.00004 0.00000 -0.04350 -0.04447 2.12630 D10 -0.96371 -0.00009 0.00000 -0.05400 -0.05532 -1.01903 D11 1.96539 0.00009 0.00000 -0.06158 -0.06058 1.90481 D12 -2.32018 0.00003 0.00000 -0.04737 -0.04762 -2.36779 D13 -0.16973 -0.00001 0.00000 -0.00034 -0.00080 -0.17053 D14 -1.15568 0.00005 0.00000 -0.07463 -0.07379 -1.22947 D15 0.84194 0.00000 0.00000 -0.06042 -0.06083 0.78112 D16 2.99239 -0.00004 0.00000 -0.01339 -0.01402 2.97838 D17 0.00606 0.00004 0.00000 0.03888 0.03838 0.04445 D18 -3.13687 0.00009 0.00000 -0.11350 -0.11645 3.02986 D19 3.13068 0.00002 0.00000 0.13883 0.14009 -3.01242 D20 -0.01225 0.00007 0.00000 -0.01354 -0.01475 -0.02700 D21 -0.15153 -0.00007 0.00000 -0.01183 -0.01125 -0.16278 D22 -2.29123 -0.00023 0.00000 0.04573 0.04475 -2.24647 D23 1.99138 -0.00010 0.00000 0.04631 0.04644 2.03783 D24 3.00596 -0.00006 0.00000 -0.10573 -0.10499 2.90097 D25 0.86626 -0.00021 0.00000 -0.04817 -0.04899 0.81727 D26 -1.13432 -0.00008 0.00000 -0.04759 -0.04730 -1.18162 D27 1.02523 0.00005 0.00000 -0.06660 -0.06419 0.96104 D28 -2.11507 -0.00001 -0.00001 0.08020 0.08145 -2.03362 D29 0.97249 0.00008 0.00000 0.04122 0.04153 1.01402 D30 -0.96544 0.00013 0.00001 0.13025 0.13141 -0.83402 D31 -0.97127 -0.00001 0.00000 0.00087 0.00050 -0.97078 D32 1.04786 -0.00008 0.00000 -0.01308 -0.01007 1.03778 D33 -0.66523 0.00003 0.00000 0.05349 0.05518 -0.61005 D34 -2.70154 0.00002 0.00000 -0.02460 -0.02175 -2.72329 D35 1.53386 0.00007 0.00000 0.03699 0.03845 1.57231 D36 0.22076 0.00003 0.00000 -0.00827 -0.00830 0.21246 D37 2.35806 0.00024 0.00000 -0.06240 -0.06287 2.29518 D38 -1.91074 0.00007 0.00000 -0.06068 -0.06112 -1.97187 D39 -1.90037 -0.00013 0.00000 0.00980 0.01058 -1.88980 D40 0.23692 0.00009 0.00000 -0.04433 -0.04400 0.19293 D41 2.25131 -0.00009 0.00000 -0.04261 -0.04225 2.20906 D42 2.37177 -0.00001 0.00000 0.08395 0.08344 2.45521 D43 -1.77412 0.00020 0.00000 0.02982 0.02886 -1.74525 D44 0.24027 0.00003 0.00000 0.03155 0.03061 0.27088 D45 -0.61407 -0.00003 0.00000 -0.05371 -0.05324 -0.66731 D46 0.73653 0.00000 0.00000 -0.01946 -0.01942 0.71711 D47 -1.46937 -0.00004 0.00000 0.01381 0.01163 -1.45774 D48 2.76161 0.00000 0.00000 -0.00782 -0.00911 2.75251 D49 0.48564 0.00007 0.00000 0.02357 0.02550 0.51114 D50 1.22638 -0.00008 0.00001 0.08575 0.08725 1.31362 D51 -1.91499 -0.00004 0.00001 -0.00610 -0.00584 -1.92083 D52 0.00255 0.00004 0.00000 -0.02896 -0.02942 -0.02687 D53 -3.14020 0.00007 0.00000 -0.04841 -0.04958 3.09341 D54 -3.13927 0.00000 0.00000 0.06145 0.06118 -3.07809 D55 0.00117 0.00003 0.00000 0.04200 0.04103 0.04219 D56 3.11251 -0.00007 0.00001 0.01736 0.01541 3.12792 D57 -0.02891 -0.00004 0.00001 -0.05021 -0.04942 -0.07833 D58 -1.18415 0.00005 -0.00001 -0.07782 -0.07781 -1.26197 D59 1.95861 0.00001 0.00000 -0.05810 -0.05744 1.90118 D60 0.02711 -0.00001 0.00000 -0.01536 -0.01641 0.01070 D61 -3.11535 0.00002 0.00000 -0.02983 -0.03170 3.13614 D62 0.04401 0.00004 -0.00001 0.03834 0.03708 0.08109 D63 2.07245 0.00008 -0.00001 -0.06249 -0.06226 2.01019 D64 -1.98214 -0.00007 -0.00001 -0.04161 -0.04124 -2.02338 D65 -0.04336 -0.00002 0.00001 -0.01385 -0.01203 -0.05540 D66 -2.07298 -0.00004 0.00001 0.05920 0.05765 -2.01533 D67 1.97970 0.00013 0.00001 0.11837 0.11808 2.09777 D68 1.56817 -0.00005 0.00000 -0.04788 -0.04408 1.52409 D69 0.38878 0.00003 0.00000 0.03224 0.03445 0.42323 D70 -0.43385 -0.00019 0.00000 -0.07613 -0.07704 -0.51088 D71 -1.61324 -0.00011 0.00000 0.00399 0.00150 -1.61174 D72 -2.57513 -0.00011 0.00000 -0.00302 -0.00228 -2.57741 D73 2.52866 -0.00003 0.00000 0.07709 0.07626 2.60492 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.187461 0.001800 NO RMS Displacement 0.058218 0.001200 NO Predicted change in Energy=-2.938857D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984973 0.758913 1.579845 2 6 0 1.738971 1.455281 0.720927 3 6 0 1.674741 -1.400218 0.629346 4 6 0 0.942547 -0.711621 1.529229 5 1 0 0.372439 1.197118 2.352530 6 1 0 0.173294 -1.171815 2.174509 7 6 0 2.545413 0.766516 -0.405564 8 1 0 2.068223 1.004708 -1.381303 9 1 0 3.592578 1.161363 -0.509406 10 6 0 2.616148 -0.752280 -0.338051 11 1 0 2.365646 -1.135787 -1.341245 12 1 0 3.657656 -1.096869 -0.125526 13 1 0 1.576109 -2.473073 0.490284 14 1 0 1.805967 2.541639 0.781573 15 6 0 -1.455756 -0.686163 -1.514827 16 1 0 -1.101150 -1.473374 -2.139482 17 6 0 -1.484612 0.633633 -1.503735 18 1 0 -1.129760 1.405363 -2.136698 19 8 0 -2.179901 -1.153797 -0.422126 20 8 0 -2.174746 1.118948 -0.386036 21 6 0 -2.607153 -0.018367 0.381989 22 1 0 -3.707951 0.015326 0.341401 23 1 0 -2.174963 0.015137 1.408836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338350 0.000000 3 C 2.457860 2.857690 0.000000 4 C 1.472017 2.446040 1.349097 0.000000 5 H 1.079010 2.143872 3.378092 2.155488 0.000000 6 H 2.177191 3.386131 2.166574 1.104497 2.383945 7 C 2.525248 1.547167 2.554182 2.915046 3.537557 8 H 3.162631 2.175038 3.159304 3.561479 4.105388 9 H 3.365492 2.244096 3.396550 3.832332 4.308277 10 C 2.936454 2.600808 1.497307 2.507854 4.009190 11 H 3.745518 3.370298 2.104875 3.231834 4.802009 12 H 3.673615 3.303227 2.143316 3.202881 4.711240 13 H 3.461548 3.938488 1.086317 2.140916 4.288015 14 H 2.118816 1.090110 3.946977 3.447925 2.516078 15 C 4.197904 4.448670 3.861006 3.875408 4.673917 16 H 4.813357 4.982495 3.921394 4.268068 5.429656 17 C 3.952595 4.001964 4.320659 4.110922 4.317051 18 H 4.324660 4.049461 4.836064 4.713290 4.738474 19 O 4.205089 4.844731 4.003072 3.708502 4.442967 20 O 3.738735 4.081136 4.711237 4.091056 3.740856 21 C 3.865539 4.601664 4.506142 3.794355 3.773381 22 H 4.910214 5.646811 5.573155 4.854536 4.700091 23 H 3.250791 4.226833 4.175052 3.203364 2.962583 6 7 8 9 10 6 H 0.000000 7 C 4.005103 0.000000 8 H 4.579498 1.111985 0.000000 9 H 4.933419 1.123940 1.763066 0.000000 10 C 3.529378 1.521940 2.115562 2.155181 0.000000 11 H 4.143456 2.127574 2.161431 2.733902 1.102827 12 H 4.175710 2.188084 2.918887 2.291553 1.117429 13 H 2.549073 3.498147 3.979947 4.274886 2.174615 14 H 4.289014 2.259897 2.666264 2.600724 3.572093 15 C 4.062125 4.398874 3.910921 5.468994 4.239054 16 H 4.508399 4.617467 4.093978 5.624062 4.193261 17 C 4.420155 4.179083 3.574259 5.200485 4.482835 18 H 5.189056 4.112402 3.310324 5.000809 4.682135 19 O 3.504335 5.100634 4.860630 6.220056 4.813562 20 O 4.161403 4.733338 4.359632 5.768799 5.143585 21 C 3.503492 5.271168 5.100492 6.373618 5.323529 22 H 4.453498 6.342460 6.108254 7.438749 6.406645 23 H 2.740332 5.112589 5.173853 6.185307 5.157063 11 12 13 14 15 11 H 0.000000 12 H 1.774479 0.000000 13 H 2.401291 2.570213 0.000000 14 H 4.282880 4.182143 5.028421 0.000000 15 C 3.851676 5.314680 4.050398 5.131374 0.000000 16 H 3.573489 5.181121 3.883656 5.753627 1.065664 17 C 4.240488 5.597948 4.795388 4.437458 1.320158 18 H 4.394093 5.764142 5.409716 4.292543 2.206236 19 O 4.637575 5.845365 4.084189 5.567072 1.391785 20 O 5.158625 6.244568 5.266827 4.385594 2.247119 21 C 5.380232 6.377192 4.851494 5.117512 2.317235 22 H 6.406632 7.463724 5.842567 6.081061 3.001675 23 H 5.431823 6.132722 4.594069 4.756520 3.091422 16 17 18 19 20 16 H 0.000000 17 C 2.233987 0.000000 18 H 2.878881 1.059306 0.000000 19 O 2.053082 2.201865 3.254513 0.000000 20 O 3.308673 1.400381 2.058846 2.273037 0.000000 21 C 3.277637 2.289357 3.248612 1.455454 1.438862 22 H 3.894409 2.954668 3.836697 2.069966 2.024318 23 H 3.994909 3.056500 3.949176 2.172292 2.107122 21 22 23 21 C 0.000000 22 H 1.102061 0.000000 23 H 1.114596 1.868012 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 1.263298 1.195101 0.982027 2 6 0 1.840856 1.461449 -0.195542 3 6 0 1.717346 -1.213720 0.801759 4 6 0 1.189843 -0.182998 1.494159 5 1 0 0.823928 1.936795 1.630955 6 1 0 0.558183 -0.306826 2.391703 7 6 0 2.395856 0.341502 -1.107365 8 1 0 1.737043 0.249130 -1.998400 9 1 0 3.406936 0.577388 -1.537851 10 6 0 2.456143 -1.048311 -0.490041 11 1 0 2.004737 -1.747091 -1.214035 12 1 0 3.513892 -1.382294 -0.354878 13 1 0 1.577055 -2.250358 1.094647 14 1 0 1.934696 2.484842 -0.559133 15 6 0 -1.767294 -1.056291 -0.853497 16 1 0 -1.556244 -2.044907 -1.190744 17 6 0 -1.773802 0.173948 -1.332337 18 1 0 -1.541079 0.627662 -2.260837 19 8 0 -2.265539 -1.028068 0.445741 20 8 0 -2.219618 1.091802 -0.373245 21 6 0 -2.506775 0.355159 0.828929 22 1 0 -3.592891 0.468734 0.977226 23 1 0 -1.877822 0.722016 1.672824 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7514833 0.6645993 0.6497228 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 353.5426476599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987348 0.158218 -0.009636 0.004165 Ang= 18.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.463891874717E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9987 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 0.005639188 -0.012890397 -0.000387788 2 6 0.017353157 -0.009227284 -0.017828936 3 6 -0.010220311 0.005239445 0.008433858 4 6 -0.006673144 -0.001675218 -0.010743914 5 1 -0.000484454 0.005708548 0.001940769 6 1 0.010412546 -0.000347311 -0.003541854 7 6 -0.006359628 0.020902878 0.010864659 8 1 -0.002359179 0.006852870 0.002618241 9 1 -0.010167292 0.002111221 0.007322758 10 6 0.001993233 -0.009196864 0.006227126 11 1 0.001718112 -0.004501517 -0.005400169 12 1 -0.003495269 0.001723936 0.000675984 13 1 0.000987766 -0.001678536 0.004478862 14 1 0.001628721 -0.003078969 -0.004714758 15 6 -0.003414122 -0.024861726 -0.001829793 16 1 0.002091340 -0.001241044 -0.000165636 17 6 0.004398385 0.033426436 -0.006754052 18 1 0.002450112 0.006112061 -0.001512941 19 8 -0.003691410 -0.024317209 0.021099576 20 8 0.006244529 0.019930448 0.000456298 21 6 -0.008482318 0.000307785 -0.002432333 22 1 -0.001775969 -0.004400949 0.003877270 23 1 0.002206007 -0.004898606 -0.012683227 ------------------------------------------------------------------- Cartesian Forces: Max 0.033426436 RMS 0.009444243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038073590 RMS 0.006021176 Search for a local minimum. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 22 21 23 25 24 27 26 ITU= 0 0 0 1 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 0 0 1 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99817. Iteration 1 RMS(Cart)= 0.05773615 RMS(Int)= 0.00246815 Iteration 2 RMS(Cart)= 0.00269228 RMS(Int)= 0.00000516 Iteration 3 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000249 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52912 0.00104 0.00563 0.00000 0.00563 2.53475 R2 2.78171 -0.00528 -0.01785 0.00000 -0.01785 2.76386 R3 2.03903 0.00278 0.01653 0.00000 0.01653 2.05556 R4 2.92372 -0.03377 -0.08923 0.00000 -0.08923 2.83449 R5 2.06001 -0.00323 -0.00321 0.00000 -0.00321 2.05680 R6 2.54942 -0.01613 -0.01394 0.00000 -0.01394 2.53548 R7 2.82950 0.00222 0.00527 0.00000 0.00527 2.83477 R8 2.05284 0.00099 0.00442 0.00000 0.00442 2.05726 R9 2.08720 -0.00897 -0.03296 0.00000 -0.03296 2.05424 R10 5.59847 0.00112 0.03986 0.00000 0.03986 5.63833 R11 5.17848 0.00107 0.05147 0.00000 0.05148 5.22995 R12 2.10135 -0.00032 -0.00159 0.00000 -0.00159 2.09976 R13 2.12394 -0.00941 -0.02814 0.00000 -0.02814 2.09580 R14 2.87605 0.01482 0.03998 0.00000 0.03998 2.91603 R15 6.25561 -0.00107 -0.05809 0.00000 -0.05809 6.19751 R16 2.08404 0.00523 0.01294 0.00000 0.01294 2.09698 R17 2.11163 -0.00366 -0.01246 0.00000 -0.01246 2.09918 R18 6.75292 -0.00016 -0.05585 0.00000 -0.05585 6.69706 R19 2.01381 0.00232 0.00466 0.00000 0.00466 2.01847 R20 2.49474 0.03807 0.04787 0.00000 0.04788 2.54261 R21 2.63009 0.01371 0.02155 0.00000 0.02155 2.65165 R22 2.00180 0.00560 0.01605 0.00000 0.01606 2.01785 R23 2.64634 0.00120 0.00489 0.00000 0.00489 2.65122 R24 2.75041 0.00334 0.00741 0.00000 0.00741 2.75782 R25 2.71905 0.01911 0.03748 0.00000 0.03748 2.75653 R26 2.08259 0.00150 -0.01084 0.00000 -0.01084 2.07175 R27 2.10628 -0.00966 -0.03128 0.00000 -0.03128 2.07500 A1 2.11060 0.00321 -0.00039 0.00000 -0.00039 2.11020 A2 2.17498 -0.00239 -0.04448 0.00000 -0.04448 2.13050 A3 1.99761 -0.00082 0.04485 0.00000 0.04485 2.04246 A4 2.12856 0.00202 0.02073 0.00000 0.02073 2.14930 A5 2.11466 0.00383 0.01347 0.00000 0.01347 2.12813 A6 2.03993 -0.00585 -0.03437 0.00000 -0.03437 2.00557 A7 2.15474 -0.00316 -0.00539 0.00000 -0.00539 2.14935 A8 2.14147 -0.00110 -0.01394 0.00000 -0.01393 2.12754 A9 1.98423 0.00442 0.02196 0.00000 0.02196 2.00619 A10 2.11436 0.00020 -0.00363 0.00000 -0.00362 2.11074 A11 2.00008 0.00247 0.04376 0.00000 0.04377 2.04385 A12 2.15919 -0.00215 -0.03061 0.00000 -0.03060 2.12859 A13 1.66894 0.00021 -0.03231 0.00000 -0.03231 1.63664 A14 1.82670 0.00125 -0.07337 0.00000 -0.07337 1.75333 A15 1.89637 -0.00219 -0.01542 0.00000 -0.01542 1.88095 A16 1.97851 -0.00462 -0.07312 0.00000 -0.07312 1.90538 A17 2.02215 -0.00154 -0.00934 0.00000 -0.00934 2.01282 A18 1.81677 0.00037 0.02967 0.00000 0.02968 1.84644 A19 1.84692 0.00508 0.05990 0.00000 0.05989 1.90682 A20 1.88744 0.00370 0.01672 0.00000 0.01673 1.90417 A21 2.26624 0.00074 -0.06725 0.00000 -0.06725 2.19899 A22 2.01671 -0.00087 -0.00380 0.00000 -0.00380 2.01290 A23 1.86965 -0.00067 0.02692 0.00000 0.02693 1.89657 A24 1.90677 0.00018 -0.01916 0.00000 -0.01916 1.88761 A25 1.87143 0.00294 0.02964 0.00000 0.02964 1.90106 A26 1.93852 -0.00111 -0.02953 0.00000 -0.02953 1.90899 A27 1.85197 -0.00035 -0.00217 0.00000 -0.00217 1.84980 A28 2.04476 -0.00397 -0.11857 0.00000 -0.11857 1.92619 A29 2.41992 -0.00324 -0.03764 0.00000 -0.03763 2.38229 A30 1.96615 -0.00312 0.00412 0.00000 0.00412 1.97027 A31 1.89435 0.00650 0.03629 0.00000 0.03629 1.93063 A32 1.69320 0.00122 0.11532 0.00000 0.11532 1.80852 A33 2.36882 0.00669 0.01699 0.00000 0.01699 2.38582 A34 1.94329 -0.00668 -0.01240 0.00000 -0.01240 1.93089 A35 1.97091 0.00002 -0.00443 0.00000 -0.00443 1.96648 A36 1.67005 -0.00255 0.06808 0.00000 0.06808 1.73813 A37 1.90115 -0.01118 -0.04731 0.00000 -0.04732 1.85383 A38 1.87570 -0.00294 -0.02146 0.00000 -0.02146 1.85423 A39 1.80648 0.01474 0.04752 0.00000 0.04753 1.85401 A40 1.87205 0.00015 0.02009 0.00000 0.02009 1.89214 A41 2.00271 -0.00936 -0.11618 0.00000 -0.11618 1.88653 A42 1.83004 0.00327 0.06027 0.00000 0.06027 1.89032 A43 1.92993 -0.00721 -0.03895 0.00000 -0.03895 1.89097 A44 2.00459 0.00093 0.03673 0.00000 0.03673 2.04133 A45 0.85922 -0.00122 0.01896 0.00000 0.01896 0.87818 A46 2.26382 0.00337 0.02923 0.00000 0.02923 2.29305 A47 2.18544 0.00294 0.06601 0.00000 0.06601 2.25146 D1 0.05292 -0.00015 -0.02771 0.00000 -0.02771 0.02521 D2 -3.09629 0.00003 -0.04200 0.00000 -0.04200 -3.13829 D3 -3.09264 -0.00071 -0.01639 0.00000 -0.01638 -3.10902 D4 0.04133 -0.00053 -0.03067 0.00000 -0.03067 0.01066 D5 0.01579 0.00177 0.04957 0.00000 0.04957 0.06536 D6 -2.98303 -0.00186 -0.09167 0.00000 -0.09167 -3.07469 D7 -3.12222 0.00229 0.03899 0.00000 0.03899 -3.08323 D8 0.16216 -0.00135 -0.10226 0.00000 -0.10225 0.05990 D9 2.12630 0.00188 0.04439 0.00000 0.04439 2.17069 D10 -1.01903 0.00136 0.05522 0.00000 0.05522 -0.96381 D11 1.90481 0.00339 0.06047 0.00000 0.06047 1.96528 D12 -2.36779 -0.00022 0.04753 0.00000 0.04753 -2.32026 D13 -0.17053 -0.00054 0.00080 0.00000 0.00080 -0.16973 D14 -1.22947 0.00318 0.07366 0.00000 0.07366 -1.15581 D15 0.78112 -0.00043 0.06072 0.00000 0.06072 0.84183 D16 2.97838 -0.00075 0.01399 0.00000 0.01399 2.99237 D17 0.04445 -0.00118 -0.03831 0.00000 -0.03831 0.00614 D18 3.02986 0.00320 0.11624 0.00000 0.11625 -3.13707 D19 -3.01242 -0.00386 -0.13983 0.00000 -0.13983 3.13094 D20 -0.02700 0.00053 0.01472 0.00000 0.01472 -0.01227 D21 -0.16278 0.00056 0.01123 0.00000 0.01123 -0.15155 D22 -2.24647 -0.00215 -0.04467 0.00000 -0.04467 -2.29114 D23 2.03783 -0.00147 -0.04636 0.00000 -0.04636 1.99147 D24 2.90097 0.00282 0.10480 0.00000 0.10480 3.00577 D25 0.81727 0.00010 0.04890 0.00000 0.04890 0.86617 D26 -1.18162 0.00078 0.04721 0.00000 0.04721 -1.13440 D27 0.96104 0.00081 0.06408 0.00000 0.06407 1.02511 D28 -2.03362 -0.00316 -0.08130 0.00000 -0.08131 -2.11493 D29 1.01402 -0.00251 -0.04145 0.00000 -0.04146 0.97257 D30 -0.83402 -0.00382 -0.13117 0.00000 -0.13118 -0.96520 D31 -0.97078 -0.00037 -0.00050 0.00000 -0.00049 -0.97127 D32 1.03778 0.00197 0.01005 0.00000 0.01005 1.04783 D33 -0.61005 -0.00154 -0.05508 0.00000 -0.05508 -0.66514 D34 -2.72329 0.00474 0.02171 0.00000 0.02170 -2.70159 D35 1.57231 -0.00156 -0.03838 0.00000 -0.03838 1.53393 D36 0.21246 0.00086 0.00828 0.00000 0.00828 0.22074 D37 2.29518 0.00159 0.06276 0.00000 0.06276 2.35794 D38 -1.97187 0.00228 0.06101 0.00000 0.06101 -1.91085 D39 -1.88980 0.00088 -0.01056 0.00000 -0.01056 -1.90036 D40 0.19293 0.00161 0.04392 0.00000 0.04391 0.23684 D41 2.20906 0.00230 0.04217 0.00000 0.04217 2.25123 D42 2.45521 -0.00346 -0.08329 0.00000 -0.08329 2.37193 D43 -1.74525 -0.00273 -0.02881 0.00000 -0.02881 -1.77406 D44 0.27088 -0.00205 -0.03056 0.00000 -0.03055 0.24033 D45 -0.66731 0.00290 0.05314 0.00000 0.05314 -0.61417 D46 0.71711 -0.00016 0.01938 0.00000 0.01938 0.73649 D47 -1.45774 -0.00045 -0.01161 0.00000 -0.01160 -1.46934 D48 2.75251 -0.00045 0.00909 0.00000 0.00909 2.76160 D49 0.51114 -0.00070 -0.02546 0.00000 -0.02546 0.48568 D50 1.31362 -0.00227 -0.08709 0.00000 -0.08709 1.22653 D51 -1.92083 0.00043 0.00583 0.00000 0.00583 -1.91500 D52 -0.02687 -0.00007 0.02937 0.00000 0.02937 0.00250 D53 3.09341 0.00138 0.04948 0.00000 0.04949 -3.14029 D54 -3.07809 -0.00239 -0.06107 0.00000 -0.06107 -3.13916 D55 0.04219 -0.00094 -0.04095 0.00000 -0.04095 0.00124 D56 3.12792 0.00261 -0.01538 0.00000 -0.01538 3.11254 D57 -0.07833 0.00411 0.04933 0.00000 0.04933 -0.02900 D58 -1.26197 0.00185 0.07767 0.00000 0.07767 -1.18430 D59 1.90118 0.00044 0.05733 0.00000 0.05733 1.95851 D60 0.01070 -0.00228 0.01638 0.00000 0.01638 0.02708 D61 3.13614 -0.00107 0.03164 0.00000 0.03165 -3.11540 D62 0.08109 -0.00493 -0.03701 0.00000 -0.03701 0.04408 D63 2.01019 0.00498 0.06215 0.00000 0.06215 2.07234 D64 -2.02338 -0.00087 0.04117 0.00000 0.04117 -1.98222 D65 -0.05540 0.00385 0.01201 0.00000 0.01201 -0.04339 D66 -2.01533 -0.00319 -0.05754 0.00000 -0.05754 -2.07287 D67 2.09777 -0.00223 -0.11786 0.00000 -0.11786 1.97991 D68 1.52409 0.00546 0.04400 0.00000 0.04400 1.56809 D69 0.42323 0.00418 -0.03439 0.00000 -0.03439 0.38884 D70 -0.51088 -0.00222 0.07690 0.00000 0.07690 -0.43399 D71 -1.61174 -0.00351 -0.00149 0.00000 -0.00149 -1.61323 D72 -2.57741 -0.00182 0.00227 0.00000 0.00227 -2.57514 D73 2.60492 -0.00311 -0.07612 0.00000 -0.07612 2.52880 Item Value Threshold Converged? Maximum Force 0.038074 0.000450 NO RMS Force 0.006021 0.000300 NO Maximum Displacement 0.187124 0.001800 NO RMS Displacement 0.058111 0.001200 NO Predicted change in Energy=-8.404890D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.968945 0.741299 1.513592 2 6 0 1.745493 1.425137 0.660067 3 6 0 1.641389 -1.414293 0.587193 4 6 0 0.886563 -0.717580 1.450349 5 1 0 0.370463 1.237611 2.274321 6 1 0 0.190233 -1.204185 2.128602 7 6 0 2.548749 0.769109 -0.423565 8 1 0 2.114913 1.074957 -1.399724 9 1 0 3.579899 1.177217 -0.410385 10 6 0 2.614384 -0.771116 -0.356147 11 1 0 2.448469 -1.183227 -1.373009 12 1 0 3.639114 -1.083853 -0.062753 13 1 0 1.599819 -2.500836 0.533648 14 1 0 1.821634 2.510349 0.694095 15 6 0 -1.452504 -0.672975 -1.445281 16 1 0 -1.021006 -1.442341 -2.047595 17 6 0 -1.476426 0.672297 -1.450158 18 1 0 -1.075706 1.454433 -2.056695 19 8 0 -2.189735 -1.176336 -0.362662 20 8 0 -2.229695 1.157254 -0.370474 21 6 0 -2.673906 -0.014579 0.376032 22 1 0 -3.770069 -0.032085 0.369177 23 1 0 -2.182307 -0.005672 1.357840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341330 0.000000 3 C 2.440691 2.842272 0.000000 4 C 1.462571 2.439987 1.341719 0.000000 5 H 1.087757 2.128777 3.390317 2.183589 0.000000 6 H 2.183927 3.389507 2.127426 1.087055 2.452771 7 C 2.499827 1.499950 2.571416 2.912844 3.499002 8 H 3.148330 2.121753 3.220005 3.583985 4.070402 9 H 3.272429 2.138311 3.386578 3.782412 4.184707 10 C 2.913896 2.571223 1.500095 2.500331 3.998691 11 H 3.771639 3.380996 2.132407 3.260019 4.845780 12 H 3.598034 3.225415 2.126623 3.162304 4.640602 13 H 3.445248 3.930708 1.088655 2.128163 4.303167 14 H 2.127955 1.088412 3.930233 3.444677 2.494569 15 C 4.076582 4.365977 3.775273 3.722620 4.561688 16 H 4.627121 4.817404 3.745831 4.049656 5.272314 17 C 3.842970 3.924357 4.269125 3.991041 4.195513 18 H 4.175657 3.916735 4.754192 4.568095 4.571227 19 O 4.144262 4.826971 3.954284 3.600149 4.397208 20 O 3.735508 4.115325 4.745026 4.067119 3.709747 21 C 3.890470 4.656667 4.541538 3.784879 3.799956 22 H 4.936199 5.712227 5.589447 4.829395 4.731354 23 H 3.242316 4.238126 4.147140 3.151720 2.983677 6 7 8 9 10 6 H 0.000000 7 C 3.996254 0.000000 8 H 4.620386 1.111145 0.000000 9 H 4.858741 1.109051 1.770716 0.000000 10 C 3.498290 1.543097 2.178649 2.175124 0.000000 11 H 4.166695 2.173273 2.282843 2.788992 1.109672 12 H 4.087945 2.180035 2.961612 2.288404 1.110836 13 H 2.492411 3.536845 4.097505 4.282522 2.193857 14 H 4.303143 2.193120 2.555473 2.467511 3.535459 15 C 3.969056 4.374191 3.972884 5.460705 4.211345 16 H 4.354818 4.502348 4.073145 5.541739 4.065415 17 C 4.371093 4.155154 3.614193 5.186761 4.473816 18 H 5.117378 4.034037 3.279582 4.945891 4.632677 19 O 3.445492 5.122665 4.967274 6.231385 4.821182 20 O 4.204500 4.794477 4.465618 5.809765 5.213820 21 C 3.562296 5.341316 5.222373 6.414741 5.392073 22 H 4.489252 6.418553 6.244002 7.489470 6.467882 23 H 2.767572 5.114351 5.219006 6.142382 5.150913 11 12 13 14 15 11 H 0.000000 12 H 1.773212 0.000000 13 H 2.468125 2.553872 0.000000 14 H 4.278825 4.098090 5.018657 0.000000 15 C 3.934867 5.291955 4.071107 5.042863 0.000000 16 H 3.543934 5.077877 3.827787 5.587596 1.068128 17 C 4.342088 5.583700 4.844331 4.342057 1.345493 18 H 4.454715 5.713863 5.432537 4.132358 2.245366 19 O 4.746976 5.837292 4.113197 5.549726 1.403191 20 O 5.326176 6.289688 5.372544 4.401982 2.260304 21 C 5.537474 6.417952 4.946822 5.165879 2.289649 22 H 6.559769 7.495917 5.912485 6.151153 3.012326 23 H 5.503478 6.088473 4.605390 4.775192 2.972440 16 17 18 19 20 16 H 0.000000 17 C 2.244110 0.000000 18 H 2.897305 1.067802 0.000000 19 O 2.067773 2.260287 3.321409 0.000000 20 O 3.321379 1.402966 2.064788 2.333945 0.000000 21 C 3.262599 2.289263 3.260430 1.459374 1.458693 22 H 3.922621 3.011135 3.918442 2.083832 2.081913 23 H 3.874226 2.973678 3.874987 2.081019 2.083677 21 22 23 21 C 0.000000 22 H 1.096324 0.000000 23 H 1.098042 1.870599 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 1.206683 0.818590 1.280881 2 6 0 1.830294 1.432349 0.264232 3 6 0 1.693788 -1.403551 0.396689 4 6 0 1.103653 -0.639570 1.328507 5 1 0 0.751468 1.373196 2.098441 6 1 0 0.530462 -1.069131 2.146197 7 6 0 2.430591 0.694094 -0.895282 8 1 0 1.837916 0.945542 -1.800906 9 1 0 3.451742 1.082874 -1.085267 10 6 0 2.495194 -0.839724 -0.739150 11 1 0 2.154046 -1.312253 -1.683452 12 1 0 3.552691 -1.152343 -0.605258 13 1 0 1.635438 -2.490336 0.422446 14 1 0 1.919339 2.515924 0.213469 15 6 0 -1.697442 -0.734787 -1.121535 16 1 0 -1.381588 -1.548694 -1.736911 17 6 0 -1.711687 0.607685 -1.210515 18 1 0 -1.415163 1.342200 -1.926590 19 8 0 -2.241623 -1.154686 0.101779 20 8 0 -2.264710 1.174060 -0.052197 21 6 0 -2.582988 0.060380 0.834484 22 1 0 -3.664150 0.062964 1.016164 23 1 0 -1.930064 0.122278 1.715140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7832353 0.6700558 0.6474362 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 353.9116436518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Lowest energy guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000165 -0.000018 0.000004 Ang= 0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987375 -0.158055 0.009618 -0.004159 Ang= -18.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.564780308072E-01 A.U. after 5 cycles NFock= 4 Conv=0.69D-08 -V/T= 0.9985 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 -0.000357458 -0.000198583 -0.000340985 2 6 0.000071860 -0.000032302 0.000189707 3 6 -0.000190473 0.000419818 0.000445995 4 6 0.000469457 -0.000063766 -0.000534553 5 1 0.000394088 -0.000083098 0.000245516 6 1 -0.000179759 -0.000043020 0.000257817 7 6 -0.000461130 -0.000383631 0.000099074 8 1 0.000204123 -0.000007557 -0.000152437 9 1 0.000105589 0.000072624 -0.000135537 10 6 -0.000671710 0.000221943 0.000006750 11 1 0.000835596 -0.000113341 -0.000052996 12 1 0.000049952 0.000016934 -0.000014969 13 1 -0.000181916 0.000121907 -0.000131701 14 1 -0.000082095 0.000046183 0.000007577 15 6 0.000038143 0.000102592 -0.000358111 16 1 -0.000163112 -0.000006663 0.000382592 17 6 0.000068338 0.000000743 -0.000192550 18 1 0.000066962 -0.000085676 0.000100649 19 8 -0.000160854 0.000083812 0.000017902 20 8 -0.000242108 0.000031363 0.000368857 21 6 0.000813823 -0.000225689 -0.000588230 22 1 -0.000145341 -0.000103173 0.000137896 23 1 -0.000281974 0.000228578 0.000241738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835596 RMS 0.000275510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000585041 RMS 0.000109580 Search for a local minimum. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 22 21 23 25 24 27 28 ITU= 0 0 0 0 1 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 0 0 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03208 0.00000 0.00048 0.00391 0.00526 Eigenvalues --- 0.00574 0.01024 0.01033 0.01386 0.01629 Eigenvalues --- 0.01735 0.01789 0.01937 0.02163 0.02268 Eigenvalues --- 0.02378 0.02978 0.03182 0.03646 0.04511 Eigenvalues --- 0.04680 0.05154 0.05242 0.05737 0.06847 Eigenvalues --- 0.07541 0.07714 0.08057 0.08678 0.08854 Eigenvalues --- 0.11406 0.11693 0.13742 0.15797 0.16008 Eigenvalues --- 0.16545 0.18063 0.20255 0.20581 0.21784 Eigenvalues --- 0.25373 0.27286 0.30692 0.30855 0.31296 Eigenvalues --- 0.31931 0.32220 0.32513 0.32682 0.33246 Eigenvalues --- 0.33919 0.34415 0.34636 0.35040 0.35130 Eigenvalues --- 0.35350 0.36490 0.36796 0.41177 0.44185 Eigenvalues --- 0.50747 0.54384 0.65530 RFO step: Lambda=-3.20832606D-02 EMin=-3.20830013D-02 I= 1 Eig= -3.21D-02 Dot1= -5.47D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.47D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 9.77D-05. Quartic linear search produced a step of -0.00091. Maximum step size ( 0.369) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.04627558 RMS(Int)= 0.00256290 Iteration 2 RMS(Cart)= 0.00279644 RMS(Int)= 0.00123272 Iteration 3 RMS(Cart)= 0.00000813 RMS(Int)= 0.00123271 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00123271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53475 -0.00009 0.00000 0.01341 0.01311 2.54786 R2 2.76386 -0.00026 0.00000 0.00497 0.00699 2.77085 R3 2.05556 -0.00001 0.00000 0.02547 0.02599 2.08155 R4 2.83449 0.00009 0.00000 0.06125 0.06053 2.89502 R5 2.05680 0.00004 0.00000 0.00171 0.00171 2.05851 R6 2.53548 -0.00059 0.00000 0.00823 0.00839 2.54388 R7 2.83477 -0.00002 0.00000 -0.04759 -0.04729 2.78748 R8 2.05726 -0.00011 0.00000 0.00210 0.00210 2.05936 R9 2.05424 0.00023 0.00000 -0.05282 -0.05157 2.00267 R10 5.63833 0.00003 0.00000 0.04677 0.04569 5.68402 R11 5.22995 -0.00014 0.00000 0.12871 0.12739 5.35735 R12 2.09976 -0.00002 0.00000 -0.00608 -0.00580 2.09396 R13 2.09580 0.00012 0.00000 0.02864 0.02864 2.12444 R14 2.91603 -0.00024 0.00000 -0.03906 -0.03957 2.87646 R15 6.19751 -0.00008 0.00000 0.02222 0.02286 6.22037 R16 2.09698 -0.00004 0.00000 -0.02343 -0.02353 2.07344 R17 2.09918 0.00004 0.00000 0.02530 0.02530 2.12448 R18 6.69706 0.00013 0.00000 -0.07199 -0.07190 6.62517 R19 2.01847 -0.00021 0.00000 0.02732 0.02777 2.04624 R20 2.54261 -0.00006 0.00000 -0.06735 -0.06676 2.47585 R21 2.65165 -0.00002 0.00000 0.00848 0.00785 2.65950 R22 2.01785 -0.00010 0.00000 -0.00253 -0.00226 2.01560 R23 2.65122 0.00022 0.00000 -0.01390 -0.01292 2.63831 R24 2.75782 -0.00019 0.00000 0.03351 0.03329 2.79110 R25 2.75653 -0.00014 0.00000 -0.02841 -0.02837 2.72816 R26 2.07175 0.00015 0.00000 -0.01044 -0.01044 2.06131 R27 2.07500 0.00004 0.00000 0.02651 0.02590 2.10090 A1 2.11020 -0.00001 0.00000 -0.03289 -0.03306 2.07714 A2 2.13050 -0.00006 0.00000 -0.06572 -0.06750 2.06299 A3 2.04246 0.00007 0.00000 0.09875 0.10047 2.14293 A4 2.14930 -0.00002 0.00000 0.00455 0.00450 2.15380 A5 2.12813 -0.00005 0.00000 -0.02229 -0.02233 2.10580 A6 2.00557 0.00007 0.00000 0.01806 0.01802 2.02358 A7 2.14935 0.00017 0.00000 0.01364 0.01406 2.16342 A8 2.12754 -0.00012 0.00000 -0.00559 -0.00658 2.12096 A9 2.00619 -0.00006 0.00000 -0.00887 -0.00978 1.99641 A10 2.11074 0.00001 0.00000 0.01367 0.01239 2.12313 A11 2.04385 -0.00002 0.00000 0.06920 0.06940 2.11325 A12 2.12859 0.00001 0.00000 -0.08277 -0.08418 2.04441 A13 1.63664 -0.00013 0.00000 -0.09664 -0.09591 1.54073 A14 1.75333 -0.00009 0.00000 -0.11519 -0.11476 1.63856 A15 1.88095 0.00013 0.00000 0.03428 0.03424 1.91519 A16 1.90538 -0.00001 0.00000 0.00267 0.00218 1.90757 A17 2.01282 -0.00006 0.00000 0.00099 0.00052 2.01334 A18 1.84644 -0.00011 0.00000 0.01075 0.01047 1.85691 A19 1.90682 0.00004 0.00000 -0.00527 -0.00579 1.90103 A20 1.90417 0.00001 0.00000 -0.04150 -0.04121 1.86296 A21 2.19899 -0.00015 0.00000 -0.09670 -0.09667 2.10232 A22 2.01290 -0.00010 0.00000 0.00349 0.00308 2.01599 A23 1.89657 0.00017 0.00000 0.05606 0.05559 1.95216 A24 1.88761 0.00001 0.00000 -0.03648 -0.03673 1.85089 A25 1.90106 0.00007 0.00000 -0.00899 -0.00997 1.89109 A26 1.90899 0.00002 0.00000 -0.01806 -0.01806 1.89093 A27 1.84980 -0.00019 0.00000 0.00450 0.00510 1.85491 A28 1.92619 -0.00026 0.00000 -0.07135 -0.07301 1.85318 A29 2.38229 0.00017 0.00000 -0.04424 -0.04400 2.33829 A30 1.97027 -0.00018 0.00000 0.07805 0.07733 2.04760 A31 1.93063 0.00000 0.00000 -0.03381 -0.03464 1.89600 A32 1.80852 0.00003 0.00000 0.07028 0.07099 1.87950 A33 2.38582 -0.00003 0.00000 -0.00980 -0.01022 2.37560 A34 1.93089 -0.00006 0.00000 0.02169 0.02173 1.95263 A35 1.96648 0.00009 0.00000 -0.01186 -0.01171 1.95476 A36 1.73813 0.00001 0.00000 0.05491 0.05503 1.79316 A37 1.85383 0.00002 0.00000 0.03882 0.03828 1.89212 A38 1.85423 -0.00006 0.00000 0.03301 0.03236 1.88659 A39 1.85401 0.00009 0.00000 -0.06251 -0.06227 1.79174 A40 1.89214 -0.00001 0.00000 0.02391 0.02293 1.91507 A41 1.88653 0.00007 0.00000 -0.02417 -0.02441 1.86212 A42 1.89032 0.00002 0.00000 -0.02722 -0.02642 1.86389 A43 1.89097 0.00002 0.00000 0.03037 0.02672 1.91769 A44 2.04133 -0.00016 0.00000 0.04846 0.04941 2.09074 A45 0.87818 -0.00001 0.00000 0.04678 0.04614 0.92432 A46 2.29305 -0.00007 0.00000 0.02085 0.01790 2.31095 A47 2.25146 -0.00006 0.00000 0.03063 0.02719 2.27865 D1 0.02521 -0.00003 0.00000 -0.05292 -0.05256 -0.02735 D2 -3.13829 0.00001 0.00000 -0.03404 -0.03409 3.11081 D3 -3.10902 -0.00015 0.00000 -0.07687 -0.07619 3.09797 D4 0.01066 -0.00011 0.00000 -0.05799 -0.05772 -0.04707 D5 0.06536 0.00002 0.00000 0.00098 0.00151 0.06687 D6 -3.07469 -0.00005 0.00000 -0.07268 -0.07637 3.13212 D7 -3.08323 0.00014 0.00000 0.02311 0.02557 -3.05766 D8 0.05990 0.00007 0.00000 -0.05054 -0.05231 0.00759 D9 2.17069 0.00004 0.00000 0.03126 0.02753 2.19823 D10 -0.96381 -0.00008 0.00000 0.00869 0.00352 -0.96030 D11 1.96528 0.00010 0.00000 0.07763 0.07748 2.04276 D12 -2.32026 0.00003 0.00000 0.10972 0.10986 -2.21040 D13 -0.16973 -0.00001 0.00000 0.05765 0.05790 -0.11183 D14 -1.15581 0.00006 0.00000 0.06042 0.06027 -1.09554 D15 0.84183 -0.00001 0.00000 0.09251 0.09265 0.93449 D16 2.99237 -0.00005 0.00000 0.04044 0.04069 3.03306 D17 0.00614 0.00003 0.00000 0.04091 0.04106 0.04719 D18 -3.13707 0.00010 0.00000 0.11833 0.11613 -3.02094 D19 3.13094 0.00001 0.00000 -0.02156 -0.02085 3.11009 D20 -0.01227 0.00008 0.00000 0.05586 0.05423 0.04196 D21 -0.15155 -0.00007 0.00000 -0.03421 -0.03428 -0.18583 D22 -2.29114 -0.00023 0.00000 -0.06847 -0.06856 -2.35970 D23 1.99147 -0.00010 0.00000 -0.08362 -0.08282 1.90865 D24 3.00577 -0.00005 0.00000 0.02427 0.02364 3.02941 D25 0.86617 -0.00021 0.00000 -0.00999 -0.01064 0.85554 D26 -1.13440 -0.00008 0.00000 -0.02513 -0.02490 -1.15930 D27 1.02511 0.00005 0.00000 0.01853 0.02228 1.04738 D28 -2.11493 -0.00001 0.00000 -0.05602 -0.05230 -2.16722 D29 0.97257 0.00007 0.00000 -0.06227 -0.06324 0.90932 D30 -0.96520 0.00013 0.00000 -0.12419 -0.12305 -1.08825 D31 -0.97127 -0.00001 0.00000 0.02412 0.02507 -0.94620 D32 1.04783 -0.00008 0.00000 0.06023 0.06177 1.10960 D33 -0.66514 0.00003 0.00000 -0.00422 -0.00429 -0.66942 D34 -2.70159 0.00003 0.00000 -0.02907 -0.02957 -2.73115 D35 1.53393 0.00007 0.00000 0.01636 0.01582 1.54975 D36 0.22074 0.00003 0.00000 -0.01515 -0.01490 0.20585 D37 2.35794 0.00025 0.00000 0.05392 0.05317 2.41111 D38 -1.91085 0.00007 0.00000 0.04445 0.04424 -1.86661 D39 -1.90036 -0.00012 0.00000 -0.05667 -0.05584 -1.95620 D40 0.23684 0.00009 0.00000 0.01240 0.01223 0.24907 D41 2.25123 -0.00009 0.00000 0.00293 0.00330 2.25453 D42 2.37193 -0.00001 0.00000 -0.04381 -0.04330 2.32863 D43 -1.77406 0.00020 0.00000 0.02526 0.02477 -1.74929 D44 0.24033 0.00002 0.00000 0.01579 0.01584 0.25617 D45 -0.61417 -0.00002 0.00000 -0.02881 -0.02901 -0.64318 D46 0.73649 0.00000 0.00000 -0.00553 -0.00491 0.73159 D47 -1.46934 -0.00004 0.00000 -0.04169 -0.04095 -1.51029 D48 2.76160 0.00000 0.00000 -0.01845 -0.01763 2.74397 D49 0.48568 0.00007 0.00000 -0.02288 -0.02104 0.46465 D50 1.22653 -0.00008 0.00000 -0.04271 -0.04155 1.18499 D51 -1.91500 -0.00004 0.00000 0.01817 0.02058 -1.89442 D52 0.00250 0.00004 0.00000 0.01977 0.01878 0.02128 D53 -3.14029 0.00007 0.00000 0.04574 0.04413 -3.09616 D54 -3.13916 -0.00001 0.00000 -0.04015 -0.03946 3.10457 D55 0.00124 0.00003 0.00000 -0.01419 -0.01411 -0.01287 D56 3.11254 -0.00007 0.00000 -0.06754 -0.07008 3.04246 D57 -0.02900 -0.00004 0.00000 -0.02275 -0.02291 -0.05192 D58 -1.18430 0.00005 0.00000 0.06155 0.06125 -1.12304 D59 1.95851 0.00001 0.00000 0.03520 0.03587 1.99438 D60 0.02708 -0.00001 0.00000 0.04547 0.04682 0.07390 D61 -3.11540 0.00002 0.00000 0.06477 0.06577 -3.04963 D62 0.04408 0.00003 0.00000 0.04776 0.04702 0.09109 D63 2.07234 0.00009 0.00000 -0.00433 -0.00426 2.06808 D64 -1.98222 -0.00007 0.00000 0.05594 0.05678 -1.92544 D65 -0.04339 -0.00001 0.00000 -0.05529 -0.05402 -0.09741 D66 -2.07287 -0.00005 0.00000 -0.03771 -0.03885 -2.11172 D67 1.97991 0.00013 0.00000 -0.10049 -0.10131 1.87861 D68 1.56809 -0.00004 0.00000 0.05339 0.05307 1.62116 D69 0.38884 0.00004 0.00000 -0.04304 -0.04204 0.34680 D70 -0.43399 -0.00019 0.00000 0.12352 0.12498 -0.30901 D71 -1.61323 -0.00011 0.00000 0.02709 0.02987 -1.58336 D72 -2.57514 -0.00011 0.00000 0.10009 0.09978 -2.47535 D73 2.52880 -0.00003 0.00000 0.00367 0.00468 2.53348 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.172121 0.001800 NO RMS Displacement 0.046764 0.001200 NO Predicted change in Energy=-5.824729D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.929377 0.750391 1.523584 2 6 0 1.694191 1.428791 0.644575 3 6 0 1.607992 -1.395683 0.540128 4 6 0 0.865232 -0.711498 1.430268 5 1 0 0.389633 1.323046 2.294343 6 1 0 0.281315 -1.277964 2.109430 7 6 0 2.538115 0.749808 -0.438815 8 1 0 2.176634 1.055154 -1.440779 9 1 0 3.600552 1.109148 -0.361717 10 6 0 2.583510 -0.770231 -0.372568 11 1 0 2.497861 -1.163213 -1.393409 12 1 0 3.598791 -1.077984 -0.000578 13 1 0 1.580448 -2.484039 0.492039 14 1 0 1.738935 2.516858 0.671381 15 6 0 -1.442975 -0.675868 -1.446890 16 1 0 -0.935141 -1.409311 -2.060626 17 6 0 -1.476289 0.633817 -1.434613 18 1 0 -1.044449 1.419199 -2.012835 19 8 0 -2.205988 -1.155219 -0.365848 20 8 0 -2.255406 1.124578 -0.385179 21 6 0 -2.693099 0.002662 0.411022 22 1 0 -3.783770 0.017909 0.404371 23 1 0 -2.146761 -0.009765 1.379187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348267 0.000000 3 C 2.456286 2.827719 0.000000 4 C 1.466269 2.425969 1.346161 0.000000 5 H 1.101511 2.105894 3.457334 2.261015 0.000000 6 H 2.208490 3.386524 2.058310 1.059766 2.609824 7 C 2.537528 1.531979 2.535072 2.903002 3.523454 8 H 3.230477 2.172799 3.202179 3.617146 4.149250 9 H 3.289110 2.179221 3.325326 3.742717 4.172578 10 C 2.940041 2.580924 1.475072 2.491213 4.038233 11 H 3.825033 3.393781 2.141139 3.292822 4.921954 12 H 3.576563 3.213665 2.087241 3.107085 4.618474 13 H 3.456808 3.917454 1.089766 2.129250 4.377241 14 H 2.121801 1.089316 3.916931 3.429511 2.424832 15 C 4.060294 4.318058 3.711439 3.688784 4.620707 16 H 4.581190 4.720839 3.637531 3.989314 5.309101 17 C 3.814675 3.873881 4.187035 3.937021 4.226324 18 H 4.104821 3.816028 4.634288 4.476797 4.540663 19 O 4.126963 4.786384 3.927476 3.585431 4.467176 20 O 3.731787 4.092952 4.704652 4.050358 3.770339 21 C 3.862541 4.619168 4.524536 3.769696 3.846238 22 H 4.899278 5.661832 5.575641 4.816401 4.763682 23 H 3.171957 4.166775 4.089372 3.093080 3.007854 6 7 8 9 10 6 H 0.000000 7 C 3.962141 0.000000 8 H 4.651845 1.108078 0.000000 9 H 4.777259 1.124207 1.787410 0.000000 10 C 3.423187 1.522159 2.153754 2.136951 0.000000 11 H 4.146822 2.138345 2.242004 2.728358 1.097218 12 H 3.936721 2.158219 2.940576 2.216748 1.124226 13 H 2.399649 3.498769 4.076409 4.209598 2.165829 14 H 4.311997 2.234656 2.605643 2.552362 3.550787 15 C 3.997889 4.347165 4.012236 5.459033 4.168411 16 H 4.345847 4.399497 4.017579 5.459069 3.954600 17 C 4.393669 4.137693 3.677146 5.210696 4.425071 18 H 5.101511 3.969936 3.291680 4.939470 4.543805 19 O 3.511232 5.112824 5.024799 6.232438 4.804951 20 O 4.293045 4.808448 4.556543 5.856025 5.196688 21 C 3.656738 5.352201 5.315186 6.436729 5.390174 22 H 4.594718 6.419725 6.325098 7.503726 6.462743 23 H 2.834985 5.082336 5.270484 6.108545 5.101217 11 12 13 14 15 11 H 0.000000 12 H 1.777439 0.000000 13 H 2.478134 2.508659 0.000000 14 H 4.287452 4.102862 5.006621 0.000000 15 C 3.971216 5.260506 4.021196 4.980474 0.000000 16 H 3.505887 4.991003 3.741568 5.479904 1.082823 17 C 4.361752 5.544651 4.772490 4.280037 1.310165 18 H 4.427246 5.643118 5.329142 4.019589 2.206449 19 O 4.814784 5.816774 4.103515 5.488389 1.407345 20 O 5.370667 6.266643 5.339045 4.359991 2.242516 21 C 5.617945 6.397272 4.945043 5.102146 2.339883 22 H 6.639725 7.474435 5.919651 6.067645 3.063954 23 H 5.530845 6.004683 4.560828 4.688651 2.987594 16 17 18 19 20 16 H 0.000000 17 C 2.204337 0.000000 18 H 2.831025 1.066607 0.000000 19 O 2.133516 2.208024 3.269460 0.000000 20 O 3.312222 1.396131 2.049995 2.280414 0.000000 21 C 3.345614 2.298990 3.255719 1.476988 1.443678 22 H 4.028381 3.014245 3.912847 2.111602 2.045483 23 H 3.906285 2.963309 3.842244 2.088234 2.100363 21 22 23 21 C 0.000000 22 H 1.090798 0.000000 23 H 1.111747 1.905473 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 1.173759 1.016404 1.171233 2 6 0 1.788634 1.465112 0.058392 3 6 0 1.668671 -1.313277 0.570409 4 6 0 1.085976 -0.429010 1.401486 5 1 0 0.771091 1.758537 1.878639 6 1 0 0.617547 -0.817328 2.269177 7 6 0 2.439524 0.541560 -0.976186 8 1 0 1.920837 0.646067 -1.949777 9 1 0 3.502498 0.865417 -1.146615 10 6 0 2.485554 -0.931924 -0.597115 11 1 0 2.231474 -1.525030 -1.484558 12 1 0 3.546070 -1.196640 -0.334215 13 1 0 1.626756 -2.385739 0.759242 14 1 0 1.844031 2.532157 -0.153632 15 6 0 -1.661802 -0.899106 -1.014266 16 1 0 -1.265924 -1.764367 -1.531092 17 6 0 -1.684388 0.384671 -1.274919 18 1 0 -1.348076 1.014145 -2.067578 19 8 0 -2.240572 -1.111302 0.250889 20 8 0 -2.278093 1.114572 -0.243444 21 6 0 -2.586622 0.201856 0.831715 22 1 0 -3.663551 0.259878 0.995105 23 1 0 -1.889259 0.369017 1.681258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7995990 0.6747940 0.6545970 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 354.6587518494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997211 0.074554 0.003120 -0.001712 Ang= 8.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.467142874666E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9987 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 0.006373501 0.003543988 -0.007620551 2 6 0.007054415 -0.009151073 -0.009460532 3 6 -0.008195337 -0.004141780 0.007735928 4 6 0.010534199 0.004781761 -0.003551719 5 1 -0.000332429 -0.011697326 -0.003374597 6 1 -0.014142947 -0.000511612 0.011716290 7 6 -0.003035220 0.020176123 0.012756689 8 1 -0.001361009 0.003378241 0.002121830 9 1 -0.008095508 0.003184048 0.000001659 10 6 0.013319373 -0.001231885 -0.000219726 11 1 -0.000871168 -0.005310497 -0.004598086 12 1 -0.001502779 -0.000332004 -0.003184323 13 1 -0.002350123 -0.000760791 0.000027708 14 1 0.002537328 -0.001926120 -0.002472205 15 6 0.002307826 -0.041788861 0.003026932 16 1 -0.007923385 -0.000725365 0.007758537 17 6 0.005396781 0.048301698 -0.006669331 18 1 -0.000235999 0.003426755 -0.001663240 19 8 -0.005135950 -0.016421169 0.006184351 20 8 -0.002003986 0.019950281 0.005877280 21 6 0.014597058 -0.010108741 -0.011754376 22 1 -0.001637361 -0.003773861 0.002521430 23 1 -0.005297279 0.001138191 -0.005159944 ------------------------------------------------------------------- Cartesian Forces: Max 0.048301698 RMS 0.010533747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048315723 RMS 0.006096720 Search for a local minimum. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 22 21 23 25 24 27 29 28 ITU= 0 0 0 0 0 1 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 0 ITU= 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99720. Iteration 1 RMS(Cart)= 0.04712908 RMS(Int)= 0.00227561 Iteration 2 RMS(Cart)= 0.00274993 RMS(Int)= 0.00000787 Iteration 3 RMS(Cart)= 0.00000744 RMS(Int)= 0.00000344 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54786 -0.00182 -0.01307 0.00000 -0.01307 2.53478 R2 2.77085 -0.00493 -0.00697 0.00000 -0.00697 2.76387 R3 2.08155 -0.00425 -0.02592 0.00000 -0.02592 2.05563 R4 2.89502 -0.02162 -0.06036 0.00000 -0.06035 2.83467 R5 2.05851 -0.00188 -0.00170 0.00000 -0.00170 2.05681 R6 2.54388 -0.00396 -0.00837 0.00000 -0.00837 2.53550 R7 2.78748 0.01249 0.04715 0.00000 0.04715 2.83464 R8 2.05936 0.00082 -0.00209 0.00000 -0.00209 2.05727 R9 2.00267 0.01273 0.05142 0.00000 0.05142 2.05409 R10 5.68402 0.00074 -0.04556 0.00000 -0.04556 5.63846 R11 5.35735 -0.00453 -0.12704 0.00000 -0.12703 5.23031 R12 2.09396 -0.00072 0.00578 0.00000 0.00578 2.09974 R13 2.12444 -0.00663 -0.02856 0.00000 -0.02856 2.09588 R14 2.87646 0.01605 0.03946 0.00000 0.03946 2.91592 R15 6.22037 -0.00143 -0.02280 0.00000 -0.02280 6.19757 R16 2.07344 0.00613 0.02347 0.00000 0.02347 2.09691 R17 2.12448 -0.00232 -0.02523 0.00000 -0.02523 2.09925 R18 6.62517 0.00322 0.07170 0.00000 0.07170 6.69686 R19 2.04624 -0.00633 -0.02769 0.00000 -0.02769 2.01855 R20 2.47585 0.04832 0.06657 0.00000 0.06657 2.54243 R21 2.65950 0.00020 -0.00783 0.00000 -0.00783 2.65167 R22 2.01560 0.00162 0.00225 0.00000 0.00225 2.01785 R23 2.63831 0.00106 0.01288 0.00000 0.01288 2.65118 R24 2.79110 0.00081 -0.03319 0.00000 -0.03319 2.75791 R25 2.72816 0.01425 0.02829 0.00000 0.02829 2.75645 R26 2.06131 0.00157 0.01041 0.00000 0.01041 2.07172 R27 2.10090 -0.00733 -0.02583 0.00000 -0.02582 2.07507 A1 2.07714 0.00702 0.03297 0.00000 0.03297 2.11011 A2 2.06299 0.00056 0.06731 0.00000 0.06732 2.13031 A3 2.14293 -0.00758 -0.10018 0.00000 -0.10019 2.04274 A4 2.15380 0.00276 -0.00449 0.00000 -0.00449 2.14931 A5 2.10580 0.00226 0.02227 0.00000 0.02227 2.12807 A6 2.02358 -0.00502 -0.01796 0.00000 -0.01796 2.00562 A7 2.16342 -0.00299 -0.01402 0.00000 -0.01403 2.14939 A8 2.12096 -0.00017 0.00656 0.00000 0.00656 2.12752 A9 1.99641 0.00324 0.00975 0.00000 0.00975 2.00616 A10 2.12313 -0.00278 -0.01236 0.00000 -0.01235 2.11078 A11 2.11325 -0.00060 -0.06921 0.00000 -0.06921 2.04404 A12 2.04441 0.00351 0.08394 0.00000 0.08395 2.12836 A13 1.54073 0.00480 0.09564 0.00000 0.09564 1.63637 A14 1.63856 0.00077 0.11444 0.00000 0.11444 1.75300 A15 1.91519 -0.00282 -0.03414 0.00000 -0.03414 1.88104 A16 1.90757 -0.00005 -0.00218 0.00000 -0.00217 1.90539 A17 2.01334 -0.00207 -0.00052 0.00000 -0.00052 2.01282 A18 1.85691 -0.00210 -0.01044 0.00000 -0.01044 1.84647 A19 1.90103 0.00449 0.00577 0.00000 0.00577 1.90680 A20 1.86296 0.00264 0.04109 0.00000 0.04109 1.90405 A21 2.10232 0.00304 0.09640 0.00000 0.09640 2.19872 A22 2.01599 -0.00175 -0.00307 0.00000 -0.00307 2.01291 A23 1.95216 -0.00423 -0.05543 0.00000 -0.05543 1.89673 A24 1.85089 0.00138 0.03662 0.00000 0.03662 1.88751 A25 1.89109 0.00532 0.00995 0.00000 0.00995 1.90104 A26 1.89093 0.00012 0.01801 0.00000 0.01801 1.90894 A27 1.85491 -0.00084 -0.00509 0.00000 -0.00509 1.84982 A28 1.85318 -0.00122 0.07281 0.00000 0.07281 1.92599 A29 2.33829 0.00019 0.04388 0.00000 0.04388 2.38216 A30 2.04760 -0.00563 -0.07712 0.00000 -0.07711 1.97048 A31 1.89600 0.00549 0.03454 0.00000 0.03454 1.93054 A32 1.87950 0.00085 -0.07079 0.00000 -0.07079 1.80871 A33 2.37560 0.00621 0.01019 0.00000 0.01019 2.38579 A34 1.95263 -0.00881 -0.02167 0.00000 -0.02167 1.93095 A35 1.95476 0.00259 0.01168 0.00000 0.01168 1.96644 A36 1.79316 -0.00304 -0.05488 0.00000 -0.05488 1.73829 A37 1.89212 -0.00825 -0.03818 0.00000 -0.03817 1.85394 A38 1.88659 -0.00503 -0.03227 0.00000 -0.03227 1.85432 A39 1.79174 0.01688 0.06209 0.00000 0.06209 1.85383 A40 1.91507 -0.00171 -0.02287 0.00000 -0.02286 1.89221 A41 1.86212 -0.00530 0.02434 0.00000 0.02435 1.88646 A42 1.86389 -0.00149 0.02635 0.00000 0.02635 1.89024 A43 1.91769 -0.00450 -0.02664 0.00000 -0.02663 1.89106 A44 2.09074 -0.00081 -0.04928 0.00000 -0.04928 2.04146 A45 0.92432 -0.00276 -0.04601 0.00000 -0.04601 0.87832 A46 2.31095 -0.00055 -0.01785 0.00000 -0.01784 2.29311 A47 2.27865 0.00577 -0.02712 0.00000 -0.02711 2.25154 D1 -0.02735 0.00178 0.05241 0.00000 0.05241 0.02507 D2 3.11081 0.00056 0.03399 0.00000 0.03399 -3.13839 D3 3.09797 0.00241 0.07598 0.00000 0.07598 -3.10924 D4 -0.04707 0.00119 0.05756 0.00000 0.05756 0.01050 D5 0.06687 -0.00124 -0.00150 0.00000 -0.00150 0.06536 D6 3.13212 0.00098 0.07616 0.00000 0.07617 -3.07490 D7 -3.05766 -0.00199 -0.02550 0.00000 -0.02550 -3.08317 D8 0.00759 0.00023 0.05216 0.00000 0.05217 0.05976 D9 2.19823 -0.00119 -0.02746 0.00000 -0.02745 2.17078 D10 -0.96030 -0.00039 -0.00351 0.00000 -0.00349 -0.96379 D11 2.04276 0.00127 -0.07727 0.00000 -0.07727 1.96549 D12 -2.21040 -0.00289 -0.10955 0.00000 -0.10956 -2.31995 D13 -0.11183 -0.00090 -0.05773 0.00000 -0.05774 -0.16956 D14 -1.09554 0.00242 -0.06010 0.00000 -0.06010 -1.15564 D15 0.93449 -0.00174 -0.09239 0.00000 -0.09239 0.84209 D16 3.03306 0.00025 -0.04057 0.00000 -0.04057 2.99248 D17 0.04719 0.00006 -0.04094 0.00000 -0.04094 0.00625 D18 -3.02094 -0.00192 -0.11581 0.00000 -0.11580 -3.13674 D19 3.11009 0.00161 0.02079 0.00000 0.02079 3.13088 D20 0.04196 -0.00037 -0.05408 0.00000 -0.05407 -0.01212 D21 -0.18583 0.00151 0.03418 0.00000 0.03419 -0.15165 D22 -2.35970 -0.00076 0.06837 0.00000 0.06837 -2.29133 D23 1.90865 0.00159 0.08259 0.00000 0.08259 1.99123 D24 3.02941 0.00018 -0.02358 0.00000 -0.02357 3.00583 D25 0.85554 -0.00210 0.01061 0.00000 0.01061 0.86614 D26 -1.15930 0.00026 0.02483 0.00000 0.02483 -1.13447 D27 1.04738 0.00219 -0.02221 0.00000 -0.02222 1.02516 D28 -2.16722 0.00406 0.05215 0.00000 0.05214 -2.11508 D29 0.90932 0.00757 0.06307 0.00000 0.06307 0.97239 D30 -1.08825 0.00098 0.12270 0.00000 0.12270 -0.96555 D31 -0.94620 0.00026 -0.02500 0.00000 -0.02500 -0.97120 D32 1.10960 -0.00439 -0.06160 0.00000 -0.06160 1.04800 D33 -0.66942 0.00180 0.00428 0.00000 0.00428 -0.66515 D34 -2.73115 0.00453 0.02948 0.00000 0.02948 -2.70167 D35 1.54975 0.00038 -0.01577 0.00000 -0.01577 1.53398 D36 0.20585 -0.00085 0.01486 0.00000 0.01486 0.22070 D37 2.41111 -0.00343 -0.05302 0.00000 -0.05302 2.35809 D38 -1.86661 -0.00158 -0.04412 0.00000 -0.04412 -1.91073 D39 -1.95620 0.00080 0.05568 0.00000 0.05568 -1.90052 D40 0.24907 -0.00177 -0.01219 0.00000 -0.01219 0.23687 D41 2.25453 0.00007 -0.00329 0.00000 -0.00329 2.25124 D42 2.32863 -0.00029 0.04317 0.00000 0.04317 2.37180 D43 -1.74929 -0.00287 -0.02470 0.00000 -0.02470 -1.77399 D44 0.25617 -0.00102 -0.01580 0.00000 -0.01580 0.24037 D45 -0.64318 0.00355 0.02893 0.00000 0.02893 -0.61425 D46 0.73159 0.00029 0.00489 0.00000 0.00489 0.73648 D47 -1.51029 0.00159 0.04084 0.00000 0.04084 -1.46946 D48 2.74397 -0.00072 0.01758 0.00000 0.01758 2.76155 D49 0.46465 0.00216 0.02098 0.00000 0.02097 0.48562 D50 1.18499 -0.00431 0.04143 0.00000 0.04143 1.22641 D51 -1.89442 -0.00567 -0.02052 0.00000 -0.02053 -1.91495 D52 0.02128 -0.00060 -0.01873 0.00000 -0.01873 0.00255 D53 -3.09616 0.00007 -0.04401 0.00000 -0.04400 -3.14016 D54 3.10457 0.00039 0.03935 0.00000 0.03935 -3.13927 D55 -0.01287 0.00107 0.01407 0.00000 0.01407 0.00120 D56 3.04246 0.00183 0.06989 0.00000 0.06989 3.11235 D57 -0.05192 0.00088 0.02285 0.00000 0.02285 -0.02907 D58 -1.12304 0.00199 -0.06108 0.00000 -0.06108 -1.18412 D59 1.99438 0.00120 -0.03577 0.00000 -0.03577 1.95861 D60 0.07390 -0.00303 -0.04669 0.00000 -0.04670 0.02721 D61 -3.04963 -0.00262 -0.06559 0.00000 -0.06559 -3.11522 D62 0.09109 -0.00172 -0.04688 0.00000 -0.04688 0.04421 D63 2.06808 0.00413 0.00425 0.00000 0.00425 2.07232 D64 -1.92544 -0.00205 -0.05662 0.00000 -0.05662 -1.98206 D65 -0.09741 0.00187 0.05387 0.00000 0.05387 -0.04354 D66 -2.11172 -0.00308 0.03874 0.00000 0.03874 -2.07298 D67 1.87861 0.00232 0.10102 0.00000 0.10102 1.97963 D68 1.62116 0.00459 -0.05292 0.00000 -0.05292 1.56824 D69 0.34680 0.00503 0.04192 0.00000 0.04192 0.38872 D70 -0.30901 -0.01025 -0.12463 0.00000 -0.12463 -0.43364 D71 -1.58336 -0.00981 -0.02979 0.00000 -0.02979 -1.61315 D72 -2.47535 -0.00326 -0.09950 0.00000 -0.09950 -2.57486 D73 2.53348 -0.00282 -0.00466 0.00000 -0.00467 2.52881 Item Value Threshold Converged? Maximum Force 0.048316 0.000450 NO RMS Force 0.006097 0.000300 NO Maximum Displacement 0.171642 0.001800 NO RMS Displacement 0.046635 0.001200 NO Predicted change in Energy=-3.555011D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.968839 0.741328 1.513624 2 6 0 1.745354 1.425150 0.660025 3 6 0 1.641295 -1.414241 0.587066 4 6 0 0.886508 -0.717558 1.450298 5 1 0 0.370514 1.237852 2.274393 6 1 0 0.190486 -1.204397 2.128575 7 6 0 2.548720 0.769054 -0.423609 8 1 0 2.115084 1.074903 -1.399847 9 1 0 3.579967 1.177027 -0.410257 10 6 0 2.614295 -0.771116 -0.356191 11 1 0 2.448605 -1.183175 -1.373073 12 1 0 3.639007 -1.083841 -0.062580 13 1 0 1.599762 -2.500790 0.533538 14 1 0 1.821409 2.510371 0.694033 15 6 0 -1.452479 -0.672979 -1.445293 16 1 0 -1.020767 -1.442247 -2.047650 17 6 0 -1.476430 0.672193 -1.450119 18 1 0 -1.075622 1.454340 -2.056578 19 8 0 -2.189780 -1.176278 -0.362677 20 8 0 -2.229772 1.157163 -0.370519 21 6 0 -2.673962 -0.014534 0.376129 22 1 0 -3.770111 -0.031949 0.369277 23 1 0 -2.182209 -0.005690 1.357904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341350 0.000000 3 C 2.440735 2.842234 0.000000 4 C 1.462578 2.439947 1.341731 0.000000 5 H 1.087795 2.128720 3.390510 2.183806 0.000000 6 H 2.183996 3.389508 2.127236 1.086977 2.453212 7 C 2.499934 1.500041 2.571316 2.912815 3.499081 8 H 3.148566 2.121897 3.219959 3.584082 4.070641 9 H 3.272482 2.138428 3.386409 3.782305 4.184690 10 C 2.913970 2.571252 1.500025 2.500304 3.998810 11 H 3.771795 3.381037 2.132436 3.260118 4.846013 12 H 3.597980 3.225386 2.126513 3.162154 4.640555 13 H 3.445280 3.930674 1.088659 2.128167 4.303378 14 H 2.127938 1.088414 3.930199 3.444634 2.494382 15 C 4.076547 4.365850 3.775101 3.722539 4.561868 16 H 4.627008 4.817146 3.745542 4.049508 5.272443 17 C 3.842901 3.924225 4.268903 3.990902 4.195612 18 H 4.175470 3.916464 4.753867 4.567853 4.571158 19 O 4.144224 4.826865 3.954209 3.600118 4.397416 20 O 3.735509 4.115272 4.744919 4.067082 3.709927 21 C 3.890401 4.656569 4.541488 3.784842 3.800093 22 H 4.936105 5.712094 5.589408 4.829365 4.731452 23 H 3.242126 4.237934 4.146973 3.151557 2.983746 6 7 8 9 10 6 H 0.000000 7 C 3.996176 0.000000 8 H 4.620503 1.111136 0.000000 9 H 4.858541 1.109094 1.770762 0.000000 10 C 3.498092 1.543039 2.178581 2.175018 0.000000 11 H 4.166664 2.173178 2.282733 2.788825 1.109637 12 H 4.087541 2.179974 2.961554 2.288206 1.110873 13 H 2.492155 3.536741 4.097452 4.282323 2.193780 14 H 4.303176 2.193237 2.555610 2.467749 3.535505 15 C 3.969166 4.374116 3.972992 5.460708 4.211226 16 H 4.354833 4.502066 4.072991 5.541516 4.065111 17 C 4.371184 4.155110 3.614370 5.186841 4.473684 18 H 5.117365 4.033864 3.279615 4.945885 4.632435 19 O 3.445692 5.122637 4.967433 6.231395 4.821134 20 O 4.204770 4.794522 4.465877 5.809909 5.213775 21 C 3.562570 5.341348 5.222636 6.414814 5.392066 22 H 4.489554 6.418559 6.244232 7.489522 6.467868 23 H 2.767763 5.114265 5.219157 6.142302 5.150771 11 12 13 14 15 11 H 0.000000 12 H 1.773222 0.000000 13 H 2.468159 2.553747 0.000000 14 H 4.278853 4.098108 5.018627 0.000000 15 C 3.934968 5.291875 4.070976 5.042695 0.000000 16 H 3.543827 5.077643 3.827561 5.587305 1.068168 17 C 4.342145 5.583602 4.844138 4.341892 1.345393 18 H 4.454642 5.713678 5.432259 4.132051 2.245256 19 O 4.747163 5.837239 4.113169 5.549563 1.403204 20 O 5.326303 6.289634 5.372455 4.401876 2.260253 21 C 5.537700 6.417902 4.946813 5.165711 2.289792 22 H 6.559994 7.495866 5.912503 6.150931 3.012474 23 H 5.503557 6.088246 4.605258 4.774960 2.972490 16 17 18 19 20 16 H 0.000000 17 C 2.243998 0.000000 18 H 2.897120 1.067799 0.000000 19 O 2.067961 2.260142 3.321265 0.000000 20 O 3.321355 1.402946 2.064745 2.333798 0.000000 21 C 3.262840 2.289292 3.260421 1.459423 1.458651 22 H 3.922928 3.011144 3.918431 2.083913 2.081809 23 H 3.874331 2.973658 3.874908 2.081041 2.083732 21 22 23 21 C 0.000000 22 H 1.096309 0.000000 23 H 1.098081 1.870697 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 1.206600 0.819093 1.280664 2 6 0 1.830184 1.432469 0.263740 3 6 0 1.693717 -1.403352 0.397124 4 6 0 1.103612 -0.639063 1.328725 5 1 0 0.751529 1.374204 2.098013 6 1 0 0.530712 -1.068568 2.146545 7 6 0 2.430615 0.693727 -0.895512 8 1 0 1.838141 0.944837 -1.801350 9 1 0 3.451893 1.082317 -1.085455 10 6 0 2.495163 -0.839978 -0.738819 11 1 0 2.154254 -1.312803 -1.683018 12 1 0 3.552678 -1.152518 -0.604576 13 1 0 1.635411 -2.490133 0.423284 14 1 0 1.919137 2.516035 0.212581 15 6 0 -1.697347 -0.735202 -1.121313 16 1 0 -1.381273 -1.549239 -1.736474 17 6 0 -1.711617 0.607142 -1.210716 18 1 0 -1.414982 1.341414 -1.926989 19 8 0 -2.241620 -1.154599 0.102147 20 8 0 -2.264753 1.173942 -0.052685 21 6 0 -2.582997 0.060725 0.834518 22 1 0 -3.664148 0.063461 1.016170 23 1 0 -1.929945 0.122876 1.715111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7832753 0.6700665 0.6474558 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 353.9134185969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Lowest energy guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000182 0.000008 -0.000004 Ang= 0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997224 -0.074373 -0.003112 0.001708 Ang= -8.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.564781075474E-01 A.U. after 5 cycles NFock= 4 Conv=0.79D-08 -V/T= 0.9985 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 -0.000339162 -0.000186781 -0.000360874 2 6 0.000092453 -0.000060511 0.000158465 3 6 -0.000210600 0.000408692 0.000466498 4 6 0.000498374 -0.000054935 -0.000540562 5 1 0.000394398 -0.000116006 0.000233327 6 1 -0.000219692 -0.000040062 0.000286123 7 6 -0.000470478 -0.000325301 0.000137988 8 1 0.000199903 0.000001573 -0.000145241 9 1 0.000081360 0.000079980 -0.000133548 10 6 -0.000632021 0.000218687 0.000006210 11 1 0.000829767 -0.000127428 -0.000064610 12 1 0.000044449 0.000016352 -0.000023591 13 1 -0.000188040 0.000119849 -0.000131347 14 1 -0.000074801 0.000040078 0.000000380 15 6 0.000041409 -0.000005032 -0.000346004 16 1 -0.000184740 -0.000006775 0.000405481 17 6 0.000083392 0.000122742 -0.000211997 18 1 0.000065906 -0.000076082 0.000095712 19 8 -0.000174150 0.000043323 0.000033091 20 8 -0.000246889 0.000084949 0.000387634 21 6 0.000853435 -0.000254580 -0.000622232 22 1 -0.000148721 -0.000113966 0.000144436 23 1 -0.000295552 0.000231232 0.000224661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853435 RMS 0.000279809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000596291 RMS 0.000110807 Search for a local minimum. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 22 21 23 25 24 27 26 29 28 30 ITU= 0 0 0 0 0 0 1 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 ITU= 0 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00892 0.00001 0.00054 0.00245 0.00539 Eigenvalues --- 0.00936 0.00961 0.01035 0.01476 0.01678 Eigenvalues --- 0.01712 0.01885 0.01951 0.02102 0.02273 Eigenvalues --- 0.02382 0.03130 0.03367 0.03790 0.04313 Eigenvalues --- 0.04775 0.05226 0.05235 0.05659 0.06906 Eigenvalues --- 0.07545 0.07890 0.08107 0.08765 0.08823 Eigenvalues --- 0.11438 0.11977 0.14533 0.15992 0.16019 Eigenvalues --- 0.18051 0.18329 0.20453 0.20844 0.22142 Eigenvalues --- 0.26353 0.27303 0.29322 0.30683 0.31378 Eigenvalues --- 0.32017 0.32276 0.32553 0.32725 0.33347 Eigenvalues --- 0.33912 0.34409 0.34636 0.35034 0.35314 Eigenvalues --- 0.35380 0.36460 0.36806 0.41209 0.44177 Eigenvalues --- 0.53650 0.57756 0.67395 RFO step: Lambda=-8.92137718D-03 EMin=-8.91831649D-03 I= 1 Eig= -8.92D-03 Dot1= 9.88D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.88D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -5.24D-05. Quartic linear search produced a step of 0.00066. Iteration 1 RMS(Cart)= 0.04980965 RMS(Int)= 0.00319768 Iteration 2 RMS(Cart)= 0.00265142 RMS(Int)= 0.00208870 Iteration 3 RMS(Cart)= 0.00001335 RMS(Int)= 0.00208864 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00208864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53478 -0.00010 0.00000 -0.00128 -0.00197 2.53282 R2 2.76387 -0.00027 0.00000 -0.00781 -0.01265 2.75123 R3 2.05563 -0.00002 0.00000 -0.00371 -0.00629 2.04934 R4 2.83467 0.00003 0.00000 0.02755 0.02708 2.86174 R5 2.05681 0.00003 0.00000 -0.00219 -0.00219 2.05462 R6 2.53550 -0.00060 0.00000 0.00880 0.00821 2.54371 R7 2.83464 0.00001 0.00000 -0.00471 -0.00479 2.82985 R8 2.05727 -0.00011 0.00000 0.00166 0.00166 2.05893 R9 2.05409 0.00027 0.00000 0.00444 0.00208 2.05617 R10 5.63846 0.00003 0.00000 -0.09217 -0.08991 5.54855 R11 5.23031 -0.00016 0.00000 -0.11369 -0.11140 5.11891 R12 2.09974 -0.00002 0.00000 -0.00483 -0.00531 2.09444 R13 2.09588 0.00010 0.00000 0.01069 0.01069 2.10657 R14 2.91592 -0.00020 0.00000 -0.00945 -0.00891 2.90701 R15 6.19757 -0.00008 0.00000 0.00984 0.01005 6.20762 R16 2.09691 -0.00002 0.00000 -0.00959 -0.01050 2.08641 R17 2.09925 0.00003 0.00000 0.00926 0.00926 2.10851 R18 6.69686 0.00014 0.00000 0.07362 0.07277 6.76963 R19 2.01855 -0.00023 0.00000 0.00135 0.00166 2.02021 R20 2.54243 0.00006 0.00000 -0.01032 -0.01113 2.53130 R21 2.65167 -0.00002 0.00000 0.00477 0.00509 2.65676 R22 2.01785 -0.00010 0.00000 -0.00763 -0.00722 2.01063 R23 2.65118 0.00022 0.00000 0.00070 0.00108 2.65226 R24 2.75791 -0.00020 0.00000 -0.00950 -0.00852 2.74939 R25 2.75645 -0.00010 0.00000 -0.02472 -0.02387 2.73258 R26 2.07172 0.00015 0.00000 0.01653 0.01653 2.08825 R27 2.07507 0.00002 0.00000 0.01628 0.01795 2.09302 A1 2.11011 0.00001 0.00000 -0.00244 -0.00156 2.10855 A2 2.13031 -0.00006 0.00000 -0.01181 -0.00972 2.12060 A3 2.04274 0.00005 0.00000 0.01451 0.01074 2.05348 A4 2.14931 -0.00002 0.00000 -0.00274 -0.00375 2.14556 A5 2.12807 -0.00004 0.00000 -0.00819 -0.00771 2.12036 A6 2.00562 0.00006 0.00000 0.01112 0.01160 2.01722 A7 2.14939 0.00016 0.00000 0.00115 0.00039 2.14978 A8 2.12752 -0.00012 0.00000 0.00329 0.00348 2.13100 A9 2.00616 -0.00005 0.00000 -0.00403 -0.00384 2.00232 A10 2.11078 0.00000 0.00000 0.00314 0.00412 2.11490 A11 2.04404 -0.00002 0.00000 0.00968 0.00597 2.05002 A12 2.12836 0.00001 0.00000 -0.01283 -0.01013 2.11823 A13 1.63637 -0.00012 0.00000 0.00054 0.00399 1.64036 A14 1.75300 -0.00009 0.00000 0.02633 0.02961 1.78262 A15 1.88104 0.00012 0.00000 0.00238 0.00095 1.88199 A16 1.90539 -0.00001 0.00000 0.02067 0.02102 1.92641 A17 2.01282 -0.00007 0.00000 -0.00429 -0.00463 2.00819 A18 1.84647 -0.00012 0.00000 -0.01489 -0.01469 1.83178 A19 1.90680 0.00005 0.00000 -0.01047 -0.00916 1.89764 A20 1.90405 0.00002 0.00000 0.00537 0.00506 1.90911 A21 2.19872 -0.00015 0.00000 0.03943 0.03700 2.23572 A22 2.01291 -0.00010 0.00000 0.00042 -0.00010 2.01282 A23 1.89673 0.00016 0.00000 -0.00196 -0.00337 1.89336 A24 1.88751 0.00002 0.00000 0.00160 0.00205 1.88956 A25 1.90104 0.00008 0.00000 -0.01172 -0.01002 1.89101 A26 1.90894 0.00002 0.00000 0.01375 0.01360 1.92254 A27 1.84982 -0.00019 0.00000 -0.00232 -0.00252 1.84730 A28 1.92599 -0.00027 0.00000 0.01977 0.01774 1.94372 A29 2.38216 0.00017 0.00000 0.02405 0.02211 2.40428 A30 1.97048 -0.00020 0.00000 -0.01240 -0.01065 1.95983 A31 1.93054 0.00002 0.00000 -0.01164 -0.01244 1.91810 A32 1.80871 0.00003 0.00000 -0.09799 -0.09659 1.71212 A33 2.38579 -0.00001 0.00000 0.00823 0.00702 2.39281 A34 1.93095 -0.00008 0.00000 0.00102 0.00030 1.93126 A35 1.96644 0.00009 0.00000 -0.00928 -0.00787 1.95858 A36 1.73829 0.00000 0.00000 -0.10466 -0.10370 1.63459 A37 1.85394 0.00000 0.00000 0.01083 0.01061 1.86455 A38 1.85432 -0.00007 0.00000 0.00942 0.00909 1.86342 A39 1.85383 0.00014 0.00000 -0.00446 -0.00805 1.84579 A40 1.89221 -0.00002 0.00000 -0.00449 -0.00441 1.88779 A41 1.88646 0.00006 0.00000 0.06563 0.06854 1.95500 A42 1.89024 0.00001 0.00000 -0.00551 -0.00503 1.88520 A43 1.89106 0.00001 0.00000 0.03960 0.03939 1.93045 A44 2.04146 -0.00016 0.00000 -0.08459 -0.08654 1.95492 A45 0.87832 -0.00001 0.00000 0.02540 0.02132 0.89964 A46 2.29311 -0.00007 0.00000 -0.12404 -0.12753 2.16557 A47 2.25154 -0.00005 0.00000 -0.13897 -0.14288 2.10866 D1 0.02507 -0.00002 0.00000 0.03368 0.03390 0.05897 D2 -3.13839 0.00002 0.00000 0.04506 0.04504 -3.09335 D3 -3.10924 -0.00015 0.00000 -0.01014 -0.01023 -3.11947 D4 0.01050 -0.00011 0.00000 0.00125 0.00090 0.01140 D5 0.06536 0.00001 0.00000 -0.00623 -0.00601 0.05935 D6 -3.07490 -0.00004 0.00000 0.00229 0.00180 -3.07310 D7 -3.08317 0.00013 0.00000 0.03536 0.03639 -3.04678 D8 0.05976 0.00008 0.00000 0.04388 0.04420 0.10396 D9 2.17078 0.00004 0.00000 0.04820 0.04773 2.21851 D10 -0.96379 -0.00009 0.00000 0.00605 0.00498 -0.95881 D11 1.96549 0.00010 0.00000 -0.05689 -0.05689 1.90861 D12 -2.31995 0.00002 0.00000 -0.06259 -0.06291 -2.38286 D13 -0.16956 -0.00001 0.00000 -0.04220 -0.04265 -0.21222 D14 -1.15564 0.00007 0.00000 -0.06733 -0.06720 -1.22285 D15 0.84209 -0.00001 0.00000 -0.07303 -0.07322 0.76887 D16 2.99248 -0.00004 0.00000 -0.05264 -0.05297 2.93951 D17 0.00625 0.00003 0.00000 -0.01059 -0.01118 -0.00493 D18 -3.13674 0.00009 0.00000 -0.01951 -0.01928 3.12716 D19 3.13088 0.00001 0.00000 0.02104 0.02056 -3.13175 D20 -0.01212 0.00007 0.00000 0.01212 0.01246 0.00034 D21 -0.15165 -0.00007 0.00000 -0.00090 -0.00065 -0.15230 D22 -2.29133 -0.00023 0.00000 0.01569 0.01510 -2.27623 D23 1.99123 -0.00010 0.00000 0.01859 0.01873 2.00996 D24 3.00583 -0.00005 0.00000 -0.03058 -0.03032 2.97551 D25 0.86614 -0.00021 0.00000 -0.01399 -0.01456 0.85158 D26 -1.13447 -0.00008 0.00000 -0.01109 -0.01094 -1.14541 D27 1.02516 0.00006 0.00000 -0.05589 -0.05482 0.97034 D28 -2.11508 0.00000 0.00000 -0.04729 -0.04701 -2.16209 D29 0.97239 0.00009 0.00000 -0.02369 -0.02156 0.95084 D30 -0.96555 0.00013 0.00000 0.09259 0.09022 -0.87533 D31 -0.97120 -0.00001 0.00000 0.03519 0.03313 -0.93807 D32 1.04800 -0.00009 0.00000 -0.05102 -0.04762 1.00038 D33 -0.66515 0.00004 0.00000 0.04798 0.04796 -0.61719 D34 -2.70167 0.00004 0.00000 0.03046 0.03066 -2.67101 D35 1.53398 0.00007 0.00000 0.03742 0.03697 1.57094 D36 0.22070 0.00003 0.00000 0.02423 0.02436 0.24506 D37 2.35809 0.00024 0.00000 0.01283 0.01216 2.37026 D38 -1.91073 0.00007 0.00000 0.01111 0.01096 -1.89977 D39 -1.90052 -0.00012 0.00000 0.03218 0.03327 -1.86725 D40 0.23687 0.00008 0.00000 0.02078 0.02107 0.25795 D41 2.25124 -0.00009 0.00000 0.01906 0.01987 2.27111 D42 2.37180 -0.00001 0.00000 0.05271 0.05296 2.42476 D43 -1.77399 0.00019 0.00000 0.04131 0.04077 -1.73323 D44 0.24037 0.00002 0.00000 0.03959 0.03956 0.27994 D45 -0.61425 -0.00002 0.00000 -0.03913 -0.04046 -0.65471 D46 0.73648 0.00000 0.00000 0.01659 0.01674 0.75322 D47 -1.46946 -0.00003 0.00000 0.02527 0.02573 -1.44373 D48 2.76155 0.00000 0.00000 0.01630 0.01621 2.77775 D49 0.48562 0.00007 0.00000 -0.03786 -0.03476 0.45086 D50 1.22641 -0.00009 0.00000 0.12010 0.11976 1.34617 D51 -1.91495 -0.00005 0.00000 0.06685 0.06522 -1.84972 D52 0.00255 0.00003 0.00000 -0.01131 -0.01173 -0.00918 D53 -3.14016 0.00007 0.00000 -0.04839 -0.05037 3.09265 D54 -3.13927 -0.00001 0.00000 0.04110 0.04193 -3.09734 D55 0.00120 0.00003 0.00000 0.00402 0.00329 0.00449 D56 3.11235 -0.00006 0.00000 0.09743 0.09780 -3.07304 D57 -0.02907 -0.00003 0.00000 0.05825 0.05881 0.02974 D58 -1.18412 0.00006 0.00000 -0.08129 -0.08076 -1.26488 D59 1.95861 0.00002 0.00000 -0.04369 -0.04171 1.91690 D60 0.02721 -0.00002 0.00000 -0.06445 -0.06423 -0.03703 D61 -3.11522 0.00001 0.00000 -0.09200 -0.09264 3.07533 D62 0.04421 0.00003 0.00000 -0.09455 -0.09488 -0.05067 D63 2.07232 0.00010 0.00000 -0.10543 -0.10689 1.96544 D64 -1.98206 -0.00008 0.00000 -0.16990 -0.17286 -2.15492 D65 -0.04354 -0.00001 0.00000 0.09693 0.09663 0.05309 D66 -2.07298 -0.00006 0.00000 0.10711 0.10820 -1.96478 D67 1.97963 0.00013 0.00000 0.18996 0.19364 2.17327 D68 1.56824 -0.00003 0.00000 -0.05126 -0.04159 1.52664 D69 0.38872 0.00005 0.00000 0.06208 0.05723 0.44596 D70 -0.43364 -0.00022 0.00000 -0.10013 -0.09407 -0.52771 D71 -1.61315 -0.00014 0.00000 0.01321 0.00476 -1.60840 D72 -2.57486 -0.00012 0.00000 -0.06421 -0.05691 -2.63177 D73 2.52881 -0.00004 0.00000 0.04913 0.04192 2.57073 Item Value Threshold Converged? Maximum Force 0.000596 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.243983 0.001800 NO RMS Displacement 0.050222 0.001200 NO Predicted change in Energy=-1.670755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917480 0.742390 1.501668 2 6 0 1.708954 1.424962 0.662567 3 6 0 1.623088 -1.413027 0.597939 4 6 0 0.847654 -0.710713 1.444915 5 1 0 0.334615 1.244878 2.265759 6 1 0 0.139253 -1.205167 2.106423 7 6 0 2.514870 0.759697 -0.433442 8 1 0 2.057629 1.034017 -1.405075 9 1 0 3.544882 1.184431 -0.470132 10 6 0 2.597849 -0.773663 -0.342027 11 1 0 2.436235 -1.191236 -1.351237 12 1 0 3.626865 -1.085903 -0.044392 13 1 0 1.576723 -2.499849 0.536600 14 1 0 1.803438 2.506347 0.724250 15 6 0 -1.405161 -0.658755 -1.473773 16 1 0 -1.054303 -1.435495 -2.119093 17 6 0 -1.440945 0.680221 -1.462184 18 1 0 -1.123601 1.473876 -2.095786 19 8 0 -2.060669 -1.164813 -0.337657 20 8 0 -2.113002 1.147614 -0.322119 21 6 0 -2.567274 -0.018812 0.401804 22 1 0 -3.671200 -0.040467 0.356805 23 1 0 -2.194667 0.000051 1.444656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340309 0.000000 3 C 2.441400 2.840024 0.000000 4 C 1.455886 2.432080 1.346073 0.000000 5 H 1.084464 2.119308 3.392086 2.182047 0.000000 6 H 2.182738 3.386187 2.126146 1.088076 2.462981 7 C 2.509304 1.514369 2.565102 2.910316 3.503512 8 H 3.135943 2.132968 3.192008 3.553951 4.060574 9 H 3.314610 2.170597 3.403066 3.812350 4.218361 10 C 2.919121 2.575519 1.497491 2.502060 3.999661 11 H 3.766244 3.380656 2.123602 3.251608 4.840880 12 H 3.615760 3.237687 2.129488 3.175345 4.648467 13 H 3.446458 3.929058 1.089539 2.134851 4.307646 14 H 2.121520 1.087256 3.925554 3.432544 2.474873 15 C 4.026303 4.313182 3.745825 3.687359 4.542548 16 H 4.662727 4.853394 3.814603 4.104255 5.323572 17 C 3.788199 3.871830 4.244302 3.952671 4.167614 18 H 4.200328 3.954019 4.809851 4.603786 4.604553 19 O 3.986215 4.681607 3.808808 3.441238 4.280394 20 O 3.560088 3.956498 4.621878 3.916794 3.563341 21 C 3.732645 4.520908 4.420570 3.637107 3.673173 22 H 4.793700 5.584535 5.474628 4.696090 4.619824 23 H 3.199965 4.228510 4.158001 3.124245 2.936166 6 7 8 9 10 6 H 0.000000 7 C 3.994391 0.000000 8 H 4.585273 1.108328 0.000000 9 H 4.893580 1.114751 1.763140 0.000000 10 C 3.496541 1.538322 2.165552 2.178857 0.000000 11 H 4.151112 2.157468 2.257873 2.765725 1.104079 12 H 4.099228 2.189550 2.967830 2.311362 1.115775 13 H 2.491359 3.527852 4.060736 4.296636 2.189612 14 H 4.295958 2.212955 2.601229 2.491312 3.539280 15 C 3.937205 4.296619 3.855011 5.376575 4.161507 16 H 4.396887 4.516557 4.036389 5.543969 4.115118 17 C 4.334359 4.088166 3.516882 5.108509 4.436259 18 H 5.141073 4.063485 3.284933 4.951894 4.687888 19 O 3.288588 4.964723 4.789010 6.079367 4.674912 20 O 4.062763 4.645435 4.310436 5.659939 5.087614 21 C 3.411518 5.208829 5.075725 6.290192 5.272720 22 H 4.351694 6.287465 6.089188 7.365870 6.350347 23 H 2.708813 5.126798 5.222268 6.165355 5.172918 11 12 13 14 15 11 H 0.000000 12 H 1.771027 0.000000 13 H 2.452582 2.557318 0.000000 14 H 4.287213 4.101213 5.014839 0.000000 15 C 3.880061 5.248511 4.040156 5.014408 0.000000 16 H 3.582335 5.132244 3.886883 5.638209 1.069048 17 C 4.306645 5.550858 4.818123 4.317551 1.339505 18 H 4.508836 5.773007 5.478293 4.193585 2.239262 19 O 4.609793 5.695636 3.972061 5.434739 1.405896 20 O 5.217744 6.165371 5.258845 4.275459 2.256173 21 C 5.429809 6.301200 4.831814 5.058016 2.297352 22 H 6.445342 7.383471 5.798412 6.049210 2.977957 23 H 5.539083 6.106291 4.614916 4.773401 3.094281 16 17 18 19 20 16 H 0.000000 17 C 2.248839 0.000000 18 H 2.910289 1.063977 0.000000 19 O 2.063869 2.247836 3.306326 0.000000 20 O 3.320001 1.403518 2.057001 2.313071 0.000000 21 C 3.263586 2.287294 3.248117 1.454912 1.446021 22 H 3.863201 2.966841 3.846907 2.083324 2.073754 23 H 4.007684 3.079033 3.981717 2.133425 2.108332 21 22 23 21 C 0.000000 22 H 1.105055 0.000000 23 H 1.107579 1.834451 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 1.131082 0.858552 1.251309 2 6 0 1.768968 1.444958 0.228736 3 6 0 1.661379 -1.384640 0.446757 4 6 0 1.046443 -0.591902 1.344161 5 1 0 0.690713 1.440828 2.053239 6 1 0 0.460570 -1.009023 2.160661 7 6 0 2.371171 0.665611 -0.921605 8 1 0 1.754488 0.858746 -1.822045 9 1 0 3.381220 1.064186 -1.173816 10 6 0 2.462247 -0.854237 -0.702052 11 1 0 2.127395 -1.359378 -1.624927 12 1 0 3.525843 -1.158638 -0.556945 13 1 0 1.600592 -2.471336 0.496672 14 1 0 1.877191 2.525295 0.171432 15 6 0 -1.675389 -0.762546 -1.137598 16 1 0 -1.444236 -1.602238 -1.757556 17 6 0 -1.703040 0.572284 -1.245940 18 1 0 -1.496310 1.297779 -1.996251 19 8 0 -2.127424 -1.148697 0.136410 20 8 0 -2.166623 1.155965 -0.056709 21 6 0 -2.494227 0.070428 0.840655 22 1 0 -3.589474 0.067142 0.987520 23 1 0 -1.947412 0.177435 1.797877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7770334 0.7016487 0.6798070 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.1705640337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 0.013524 0.000326 -0.001881 Ang= 1.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.545298003993E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9985 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 0.003428953 0.001832293 0.001031462 2 6 0.007288043 -0.002335963 -0.007018412 3 6 -0.004805668 0.002088279 0.002896904 4 6 0.001290277 -0.008152762 -0.003989534 5 1 -0.001873458 0.000119693 0.001235777 6 1 0.000158197 0.000386485 0.000423738 7 6 -0.001906438 0.005977396 0.005706368 8 1 -0.001268771 0.001391209 -0.000663513 9 1 -0.003617173 -0.000677927 0.002240621 10 6 0.002518190 -0.000807579 0.002245087 11 1 0.000814994 -0.002048191 -0.003022813 12 1 -0.002046370 0.001482091 -0.000250351 13 1 0.000095970 0.000681055 0.001209755 14 1 0.000283306 0.000026435 -0.001982974 15 6 -0.003204969 -0.006537166 0.001210866 16 1 0.001621378 0.000943489 0.001242082 17 6 -0.000997583 0.005946317 -0.001543163 18 1 0.002341247 0.001587519 -0.000601222 19 8 0.000565208 -0.004735316 0.003700906 20 8 0.001708368 0.007107797 0.000373314 21 6 -0.008612925 -0.001991889 0.005504387 22 1 0.001245840 -0.000755023 -0.001542194 23 1 0.004973387 -0.001528244 -0.008407090 ------------------------------------------------------------------- Cartesian Forces: Max 0.008612925 RMS 0.003382741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010872187 RMS 0.001852414 Search for a local minimum. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 22 21 23 25 24 27 26 29 28 31 30 ITU= 0 0 0 0 0 0 0 1 0 -1 1 0 0 -1 -1 1 1 1 1 1 ITU= 1 0 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97496. Iteration 1 RMS(Cart)= 0.04904889 RMS(Int)= 0.00222957 Iteration 2 RMS(Cart)= 0.00244726 RMS(Int)= 0.00005071 Iteration 3 RMS(Cart)= 0.00000445 RMS(Int)= 0.00005046 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53282 0.00240 0.00192 0.00000 0.00194 2.53475 R2 2.75123 0.00332 0.01233 0.00000 0.01245 2.76367 R3 2.04934 0.00147 0.00614 0.00000 0.00620 2.05554 R4 2.86174 -0.01087 -0.02640 0.00000 -0.02639 2.83536 R5 2.05462 -0.00006 0.00214 0.00000 0.00214 2.05675 R6 2.54371 -0.00653 -0.00800 0.00000 -0.00799 2.53572 R7 2.82985 0.00146 0.00467 0.00000 0.00467 2.83452 R8 2.05893 -0.00075 -0.00162 0.00000 -0.00162 2.05731 R9 2.05617 -0.00064 -0.00203 0.00000 -0.00197 2.05420 R10 5.54855 0.00068 0.08766 0.00000 0.08760 5.63615 R11 5.11891 0.00036 0.10861 0.00000 0.10855 5.22747 R12 2.09444 0.00110 0.00517 0.00000 0.00519 2.09963 R13 2.10657 -0.00367 -0.01042 0.00000 -0.01042 2.09615 R14 2.90701 0.00250 0.00869 0.00000 0.00868 2.91568 R15 6.20762 -0.00027 -0.00980 0.00000 -0.00980 6.19782 R16 2.08641 0.00284 0.01024 0.00000 0.01026 2.09667 R17 2.10851 -0.00237 -0.00903 0.00000 -0.00903 2.09948 R18 6.76963 0.00014 -0.07095 0.00000 -0.07092 6.69871 R19 2.02021 -0.00037 -0.00162 0.00000 -0.00163 2.01858 R20 2.53130 0.00799 0.01085 0.00000 0.01087 2.54217 R21 2.65676 0.00089 -0.00496 0.00000 -0.00497 2.65179 R22 2.01063 0.00231 0.00704 0.00000 0.00703 2.01766 R23 2.65226 0.00062 -0.00105 0.00000 -0.00106 2.65120 R24 2.74939 0.00017 0.00831 0.00000 0.00829 2.75767 R25 2.73258 0.00589 0.02327 0.00000 0.02325 2.75583 R26 2.08825 -0.00117 -0.01611 0.00000 -0.01611 2.07214 R27 2.09302 -0.00520 -0.01750 0.00000 -0.01755 2.07548 A1 2.10855 0.00071 0.00152 0.00000 0.00150 2.11005 A2 2.12060 0.00117 0.00947 0.00000 0.00943 2.13002 A3 2.05348 -0.00186 -0.01047 0.00000 -0.01038 2.04310 A4 2.14556 -0.00042 0.00365 0.00000 0.00368 2.14924 A5 2.12036 0.00197 0.00752 0.00000 0.00751 2.12787 A6 2.01722 -0.00155 -0.01131 0.00000 -0.01132 2.00590 A7 2.14978 -0.00055 -0.00038 0.00000 -0.00036 2.14942 A8 2.13100 -0.00053 -0.00339 0.00000 -0.00340 2.12760 A9 2.00232 0.00108 0.00375 0.00000 0.00374 2.00606 A10 2.11490 -0.00080 -0.00402 0.00000 -0.00404 2.11086 A11 2.05002 -0.00015 -0.00582 0.00000 -0.00573 2.04428 A12 2.11823 0.00095 0.00988 0.00000 0.00981 2.12804 A13 1.64036 0.00113 -0.00389 0.00000 -0.00399 1.63637 A14 1.78262 0.00089 -0.02887 0.00000 -0.02896 1.75365 A15 1.88199 -0.00061 -0.00092 0.00000 -0.00089 1.88110 A16 1.92641 -0.00146 -0.02049 0.00000 -0.02050 1.90591 A17 2.00819 0.00084 0.00451 0.00000 0.00452 2.01271 A18 1.83178 0.00065 0.01432 0.00000 0.01432 1.84610 A19 1.89764 0.00035 0.00893 0.00000 0.00889 1.90654 A20 1.90911 0.00023 -0.00494 0.00000 -0.00493 1.90418 A21 2.23572 -0.00015 -0.03608 0.00000 -0.03601 2.19971 A22 2.01282 0.00014 0.00009 0.00000 0.00011 2.01292 A23 1.89336 -0.00071 0.00329 0.00000 0.00332 1.89668 A24 1.88956 0.00040 -0.00200 0.00000 -0.00201 1.88755 A25 1.89101 0.00088 0.00977 0.00000 0.00973 1.90074 A26 1.92254 -0.00084 -0.01326 0.00000 -0.01326 1.90929 A27 1.84730 0.00013 0.00246 0.00000 0.00246 1.84976 A28 1.94372 -0.00197 -0.01729 0.00000 -0.01724 1.92649 A29 2.40428 -0.00181 -0.02156 0.00000 -0.02151 2.38276 A30 1.95983 -0.00054 0.01038 0.00000 0.01034 1.97017 A31 1.91810 0.00238 0.01213 0.00000 0.01215 1.93025 A32 1.71212 0.00189 0.09417 0.00000 0.09414 1.80626 A33 2.39281 0.00075 -0.00685 0.00000 -0.00681 2.38600 A34 1.93126 -0.00111 -0.00029 0.00000 -0.00027 1.93098 A35 1.95858 0.00039 0.00767 0.00000 0.00763 1.96621 A36 1.63459 0.00048 0.10110 0.00000 0.10108 1.73567 A37 1.86455 -0.00302 -0.01034 0.00000 -0.01034 1.85421 A38 1.86342 -0.00249 -0.00887 0.00000 -0.00886 1.85455 A39 1.84579 0.00415 0.00784 0.00000 0.00794 1.85373 A40 1.88779 -0.00046 0.00430 0.00000 0.00430 1.89210 A41 1.95500 -0.00397 -0.06682 0.00000 -0.06691 1.88809 A42 1.88520 -0.00023 0.00491 0.00000 0.00490 1.89010 A43 1.93045 -0.00248 -0.03841 0.00000 -0.03841 1.89204 A44 1.95492 0.00316 0.08438 0.00000 0.08444 2.03936 A45 0.89964 -0.00009 -0.02079 0.00000 -0.02069 0.87895 A46 2.16557 0.00205 0.12434 0.00000 0.12446 2.29003 A47 2.10866 0.00237 0.13930 0.00000 0.13943 2.24809 D1 0.05897 -0.00021 -0.03306 0.00000 -0.03306 0.02591 D2 -3.09335 -0.00054 -0.04391 0.00000 -0.04391 -3.13726 D3 -3.11947 0.00028 0.00997 0.00000 0.00998 -3.10949 D4 0.01140 -0.00005 -0.00088 0.00000 -0.00087 0.01053 D5 0.05935 0.00061 0.00586 0.00000 0.00586 0.06521 D6 -3.07310 0.00008 -0.00175 0.00000 -0.00174 -3.07484 D7 -3.04678 0.00008 -0.03548 0.00000 -0.03550 -3.08228 D8 0.10396 -0.00045 -0.04309 0.00000 -0.04310 0.06086 D9 2.21851 -0.00001 -0.04653 0.00000 -0.04653 2.17198 D10 -0.95881 0.00052 -0.00485 0.00000 -0.00484 -0.96365 D11 1.90861 0.00042 0.05546 0.00000 0.05546 1.96407 D12 -2.38286 0.00010 0.06133 0.00000 0.06134 -2.32152 D13 -0.21222 -0.00013 0.04159 0.00000 0.04160 -0.17062 D14 -1.22285 0.00072 0.06552 0.00000 0.06552 -1.15733 D15 0.76887 0.00040 0.07139 0.00000 0.07139 0.84026 D16 2.93951 0.00017 0.05164 0.00000 0.05165 2.99117 D17 -0.00493 -0.00028 0.01090 0.00000 0.01091 0.00598 D18 3.12716 0.00027 0.01880 0.00000 0.01879 -3.13723 D19 -3.13175 -0.00083 -0.02005 0.00000 -0.02004 3.13140 D20 0.00034 -0.00028 -0.01215 0.00000 -0.01215 -0.01181 D21 -0.15230 0.00010 0.00064 0.00000 0.00063 -0.15167 D22 -2.27623 -0.00059 -0.01472 0.00000 -0.01471 -2.29094 D23 2.00996 -0.00058 -0.01826 0.00000 -0.01826 1.99170 D24 2.97551 0.00061 0.02956 0.00000 0.02955 3.00507 D25 0.85158 -0.00009 0.01420 0.00000 0.01421 0.86579 D26 -1.14541 -0.00008 0.01066 0.00000 0.01066 -1.13475 D27 0.97034 0.00014 0.05345 0.00000 0.05343 1.02377 D28 -2.16209 -0.00038 0.04583 0.00000 0.04583 -2.11626 D29 0.95084 0.00053 0.02102 0.00000 0.02097 0.97181 D30 -0.87533 -0.00134 -0.08796 0.00000 -0.08792 -0.96325 D31 -0.93807 -0.00059 -0.03230 0.00000 -0.03226 -0.97033 D32 1.00038 0.00061 0.04643 0.00000 0.04636 1.04674 D33 -0.61719 -0.00061 -0.04675 0.00000 -0.04676 -0.66395 D34 -2.67101 0.00103 -0.02989 0.00000 -0.02990 -2.70091 D35 1.57094 0.00026 -0.03604 0.00000 -0.03603 1.53491 D36 0.24506 0.00053 -0.02375 0.00000 -0.02375 0.22131 D37 2.37026 0.00038 -0.01186 0.00000 -0.01184 2.35841 D38 -1.89977 0.00057 -0.01069 0.00000 -0.01068 -1.91045 D39 -1.86725 0.00050 -0.03243 0.00000 -0.03246 -1.89971 D40 0.25795 0.00034 -0.02054 0.00000 -0.02055 0.23739 D41 2.27111 0.00053 -0.01937 0.00000 -0.01939 2.25172 D42 2.42476 -0.00059 -0.05163 0.00000 -0.05164 2.37312 D43 -1.73323 -0.00075 -0.03975 0.00000 -0.03973 -1.77296 D44 0.27994 -0.00055 -0.03857 0.00000 -0.03857 0.24136 D45 -0.65471 0.00106 0.03945 0.00000 0.03948 -0.61523 D46 0.75322 -0.00011 -0.01632 0.00000 -0.01632 0.73689 D47 -1.44373 -0.00039 -0.02509 0.00000 -0.02510 -1.46883 D48 2.77775 0.00008 -0.01580 0.00000 -0.01580 2.76196 D49 0.45086 -0.00027 0.03389 0.00000 0.03381 0.48468 D50 1.34617 -0.00152 -0.11676 0.00000 -0.11675 1.22942 D51 -1.84972 -0.00060 -0.06359 0.00000 -0.06355 -1.91327 D52 -0.00918 -0.00012 0.01144 0.00000 0.01145 0.00227 D53 3.09265 0.00085 0.04911 0.00000 0.04917 -3.14137 D54 -3.09734 -0.00096 -0.04088 0.00000 -0.04091 -3.13825 D55 0.00449 0.00000 -0.00321 0.00000 -0.00319 0.00130 D56 -3.07304 0.00029 -0.09535 0.00000 -0.09536 3.11479 D57 0.02974 0.00084 -0.05734 0.00000 -0.05735 -0.02761 D58 -1.26488 0.00127 0.07874 0.00000 0.07873 -1.18616 D59 1.91690 0.00031 0.04066 0.00000 0.04061 1.95751 D60 -0.03703 -0.00077 0.06263 0.00000 0.06262 0.02559 D61 3.07533 -0.00004 0.09032 0.00000 0.09034 -3.11752 D62 -0.05067 -0.00136 0.09250 0.00000 0.09251 0.04184 D63 1.96544 0.00022 0.10421 0.00000 0.10425 2.06969 D64 -2.15492 0.00126 0.16854 0.00000 0.16863 -1.98630 D65 0.05309 0.00141 -0.09421 0.00000 -0.09420 -0.04111 D66 -1.96478 -0.00001 -0.10549 0.00000 -0.10552 -2.07030 D67 2.17327 -0.00222 -0.18879 0.00000 -0.18890 1.98437 D68 1.52664 0.00138 0.04055 0.00000 0.04033 1.56697 D69 0.44596 -0.00021 -0.05580 0.00000 -0.05570 0.39025 D70 -0.52771 0.00033 0.09172 0.00000 0.09159 -0.43612 D71 -1.60840 -0.00126 -0.00464 0.00000 -0.00444 -1.61284 D72 -2.63177 0.00020 0.05549 0.00000 0.05533 -2.57644 D73 2.57073 -0.00139 -0.04087 0.00000 -0.04071 2.53002 Item Value Threshold Converged? Maximum Force 0.010872 0.000450 NO RMS Force 0.001852 0.000300 NO Maximum Displacement 0.238065 0.001800 NO RMS Displacement 0.048979 0.001200 NO Predicted change in Energy=-4.700407D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967579 0.741377 1.513398 2 6 0 1.744453 1.425149 0.660112 3 6 0 1.640880 -1.414229 0.587376 4 6 0 0.885577 -0.717429 1.450243 5 1 0 0.369658 1.238147 2.274254 6 1 0 0.189261 -1.204558 2.128102 7 6 0 2.547870 0.768816 -0.423847 8 1 0 2.113629 1.073839 -1.400004 9 1 0 3.579105 1.177241 -0.411759 10 6 0 2.613893 -0.771183 -0.355822 11 1 0 2.448298 -1.183348 -1.372539 12 1 0 3.638720 -1.083892 -0.062129 13 1 0 1.599238 -2.500786 0.533644 14 1 0 1.820973 2.510287 0.694788 15 6 0 -1.451338 -0.672625 -1.446057 16 1 0 -1.021612 -1.442112 -2.049587 17 6 0 -1.475588 0.672406 -1.450481 18 1 0 -1.076823 1.454866 -2.057706 19 8 0 -2.186648 -1.176015 -0.362046 20 8 0 -2.226928 1.156967 -0.369292 21 6 0 -2.671358 -0.014630 0.376730 22 1 0 -3.767718 -0.032143 0.368952 23 1 0 -2.182408 -0.005561 1.360141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341333 0.000000 3 C 2.440797 2.842198 0.000000 4 C 1.462473 2.439798 1.341847 0.000000 5 H 1.087746 2.128493 3.390673 2.183905 0.000000 6 H 2.184102 3.389539 2.127204 1.087034 2.453713 7 C 2.500198 1.500406 2.571165 2.912792 3.499232 8 H 3.148312 2.122213 3.219262 3.583386 4.070454 9 H 3.273572 2.139232 3.386843 3.783110 4.185561 10 C 2.914133 2.571366 1.499962 2.500368 3.998912 11 H 3.771701 3.381024 2.132251 3.259950 4.845975 12 H 3.598456 3.225704 2.126580 3.162492 4.640831 13 H 3.445364 3.930654 1.088681 2.128339 4.303627 14 H 2.127780 1.088385 3.930115 3.444391 2.493866 15 C 4.075407 4.364595 3.774472 3.721792 4.561555 16 H 4.628107 4.818171 3.747428 4.051093 5.273994 17 C 3.841667 3.922995 4.268405 3.990106 4.195074 18 H 4.176294 3.917527 4.755425 4.568981 4.572215 19 O 4.140391 4.823320 3.950711 3.596284 4.394651 20 O 3.731235 4.111382 4.741962 4.063466 3.706370 21 C 3.886570 4.653242 4.538573 3.781289 3.797081 22 H 4.932660 5.708985 5.586663 4.826175 4.728815 23 H 3.240960 4.237595 4.147173 3.150779 2.982524 6 7 8 9 10 6 H 0.000000 7 C 3.996208 0.000000 8 H 4.619720 1.111074 0.000000 9 H 4.859516 1.109235 1.770576 0.000000 10 C 3.498076 1.542914 2.178229 2.175114 0.000000 11 H 4.166315 2.172757 2.282027 2.788226 1.109511 12 H 4.087839 2.180211 2.961691 2.288782 1.110996 13 H 2.492095 3.536522 4.096527 4.282703 2.193673 14 H 4.303132 2.193729 2.556792 2.468296 3.535612 15 C 3.968518 4.372223 3.970044 5.458675 4.210039 16 H 4.356114 4.502492 4.072064 5.541669 4.066434 17 C 4.370466 4.153491 3.611949 5.184951 4.472816 18 H 5.118251 4.034669 3.279747 4.946097 4.633906 19 O 3.441889 5.118774 4.963021 6.227696 4.817585 20 O 4.201398 4.790859 4.462030 5.806224 5.210710 21 C 3.558985 5.338076 5.218970 6.411752 5.389145 22 H 4.486296 6.415350 6.240404 7.486517 6.465017 23 H 2.766256 5.114470 5.219141 6.142775 5.151234 11 12 13 14 15 11 H 0.000000 12 H 1.773181 0.000000 13 H 2.467808 2.553824 0.000000 14 H 4.279055 4.098201 5.018564 0.000000 15 C 3.933625 5.290849 4.070307 5.042040 0.000000 16 H 3.544803 5.079075 3.829194 5.588680 1.068187 17 C 4.341287 5.582853 4.843599 4.341347 1.345257 18 H 4.456018 5.715239 5.433560 4.133686 2.245126 19 O 4.743824 5.833810 4.109770 5.546778 1.403268 20 O 5.323656 6.286622 5.369729 4.398777 2.260170 21 C 5.535044 6.415060 4.944045 5.163081 2.289969 22 H 6.557204 7.493152 5.909783 6.148462 3.011659 23 H 5.504376 6.088610 4.605441 4.774855 2.975598 16 17 18 19 20 16 H 0.000000 17 C 2.244150 0.000000 18 H 2.897515 1.067698 0.000000 19 O 2.067827 2.259858 3.320920 0.000000 20 O 3.321354 1.402955 2.064516 2.333342 0.000000 21 C 3.262879 2.289232 3.260128 1.459298 1.458323 22 H 3.921536 3.010081 3.916731 2.083887 2.081591 23 H 3.877805 2.976379 3.877737 2.082285 2.084321 21 22 23 21 C 0.000000 22 H 1.096528 0.000000 23 H 1.098295 1.869858 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 1.204783 0.819970 1.280081 2 6 0 1.828687 1.432766 0.263028 3 6 0 1.692973 -1.402969 0.398206 4 6 0 1.102268 -0.638082 1.329103 5 1 0 0.750109 1.375763 2.097122 6 1 0 0.529069 -1.067468 2.146852 7 6 0 2.429130 0.693138 -0.896127 8 1 0 1.836016 0.942864 -1.801852 9 1 0 3.450144 1.082071 -1.087603 10 6 0 2.494356 -0.840268 -0.738033 11 1 0 2.153574 -1.313768 -1.681791 12 1 0 3.552028 -1.152625 -0.603585 13 1 0 1.634614 -2.489759 0.424819 14 1 0 1.918122 2.516261 0.211817 15 6 0 -1.696848 -0.735738 -1.121845 16 1 0 -1.382889 -1.550365 -1.737342 17 6 0 -1.711457 0.606443 -1.211576 18 1 0 -1.417049 1.340621 -1.928712 19 8 0 -2.238844 -1.154504 0.102914 20 8 0 -2.262356 1.173530 -0.052609 21 6 0 -2.580822 0.060868 0.834673 22 1 0 -3.662335 0.063469 1.015495 23 1 0 -1.930224 0.123968 1.717279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7830422 0.6708070 0.6482152 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 353.9650634926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Lowest energy guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000278 0.000003 -0.000045 Ang= 0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.013246 -0.000323 0.001835 Ang= -1.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.564793385086E-01 A.U. after 7 cycles NFock= 6 Conv=0.83D-08 -V/T= 0.9985 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 -0.000245916 -0.000169488 -0.000329138 2 6 0.000271878 -0.000132348 -0.000021526 3 6 -0.000331433 0.000461185 0.000534507 4 6 0.000516681 -0.000222625 -0.000629275 5 1 0.000346826 -0.000129775 0.000245837 6 1 -0.000200205 -0.000011201 0.000281979 7 6 -0.000513079 -0.000161179 0.000287772 8 1 0.000163647 0.000039861 -0.000151746 9 1 -0.000015337 0.000060732 -0.000077057 10 6 -0.000554698 0.000189957 0.000058632 11 1 0.000828504 -0.000176583 -0.000130673 12 1 -0.000007869 0.000053102 -0.000029534 13 1 -0.000180509 0.000134391 -0.000097539 14 1 -0.000066288 0.000037907 -0.000049781 15 6 -0.000043602 -0.000157621 -0.000310400 16 1 -0.000140500 0.000020642 0.000426493 17 6 0.000061705 0.000253200 -0.000246027 18 1 0.000126964 -0.000036875 0.000079001 19 8 -0.000147876 -0.000051741 0.000113645 20 8 -0.000196091 0.000240792 0.000374887 21 6 0.000626768 -0.000299774 -0.000438419 22 1 -0.000112109 -0.000129601 0.000103675 23 1 -0.000187461 0.000187039 0.000004687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828504 RMS 0.000270582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000759080 RMS 0.000118350 Search for a local minimum. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 22 21 23 24 27 26 28 31 30 32 ITU= 0 0 0 0 0 0 0 0 1 0 -1 1 0 0 -1 -1 1 1 1 1 ITU= 1 1 0 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00010 0.00167 0.00460 0.00540 Eigenvalues --- 0.00953 0.01034 0.01160 0.01504 0.01700 Eigenvalues --- 0.01775 0.01920 0.02028 0.02283 0.02309 Eigenvalues --- 0.02510 0.03142 0.03490 0.04001 0.04689 Eigenvalues --- 0.05007 0.05226 0.05453 0.06209 0.07563 Eigenvalues --- 0.07741 0.08046 0.08462 0.08873 0.09363 Eigenvalues --- 0.11484 0.12148 0.14919 0.16008 0.16159 Eigenvalues --- 0.18060 0.19586 0.20496 0.21422 0.23018 Eigenvalues --- 0.27487 0.28759 0.30688 0.31529 0.31980 Eigenvalues --- 0.32119 0.32477 0.32640 0.33359 0.33899 Eigenvalues --- 0.34493 0.34598 0.35010 0.35284 0.35365 Eigenvalues --- 0.36548 0.36826 0.41034 0.43377 0.46855 Eigenvalues --- 0.54666 0.58651 1.25430 RFO step: Lambda=-4.14749872D-04 EMin= 4.73971414D-06 Quartic linear search produced a step of 0.00158. Maximum step size ( 0.369) exceeded in Quadratic search. -- Step size scaled by 0.757 Iteration 1 RMS(Cart)= 0.05497095 RMS(Int)= 0.00410132 Iteration 2 RMS(Cart)= 0.00476660 RMS(Int)= 0.00062230 Iteration 3 RMS(Cart)= 0.00000759 RMS(Int)= 0.00062225 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53475 -0.00005 0.00000 0.00064 0.00063 2.53538 R2 2.76367 -0.00023 0.00000 -0.00618 -0.00611 2.75757 R3 2.05554 0.00000 0.00000 -0.00102 -0.00124 2.05431 R4 2.83536 -0.00026 0.00000 -0.00141 -0.00167 2.83368 R5 2.05675 0.00003 0.00000 0.00089 0.00089 2.05764 R6 2.53572 -0.00076 0.00000 0.00177 0.00262 2.53835 R7 2.83452 0.00004 0.00000 0.00371 0.00402 2.83854 R8 2.05731 -0.00012 0.00000 -0.00069 -0.00069 2.05661 R9 2.05420 0.00023 0.00000 0.00654 0.00681 2.06101 R10 5.63615 0.00005 0.00000 -0.06989 -0.06981 5.56634 R11 5.22747 -0.00015 0.00000 -0.24270 -0.24209 4.98537 R12 2.09963 0.00000 0.00000 -0.00080 -0.00134 2.09829 R13 2.09615 0.00001 0.00000 -0.00095 -0.00094 2.09521 R14 2.91568 -0.00014 0.00000 -0.00009 -0.00024 2.91544 R15 6.19782 -0.00009 0.00000 -0.10293 -0.10340 6.09442 R16 2.09667 0.00005 0.00000 -0.00076 0.00004 2.09671 R17 2.09948 -0.00003 0.00000 0.00007 0.00007 2.09955 R18 6.69871 0.00014 0.00000 0.17426 0.17437 6.87308 R19 2.01858 -0.00023 0.00000 -0.00469 -0.00546 2.01312 R20 2.54217 0.00024 0.00000 -0.00036 -0.00077 2.54140 R21 2.65179 0.00000 0.00000 -0.00178 -0.00220 2.64959 R22 2.01766 -0.00004 0.00000 -0.00175 -0.00180 2.01586 R23 2.65120 0.00023 0.00000 0.00378 0.00383 2.65503 R24 2.75767 -0.00019 0.00000 -0.00636 -0.00680 2.75087 R25 2.75583 0.00004 0.00000 -0.00334 -0.00309 2.75275 R26 2.07214 0.00011 0.00000 0.00167 0.00167 2.07380 R27 2.07548 -0.00010 0.00000 -0.00109 -0.00102 2.07445 A1 2.11005 0.00003 0.00000 0.00080 0.00063 2.11068 A2 2.13002 -0.00003 0.00000 -0.00626 -0.00611 2.12392 A3 2.04310 0.00000 0.00000 0.00548 0.00549 2.04858 A4 2.14924 -0.00002 0.00000 -0.00041 -0.00117 2.14807 A5 2.12787 0.00001 0.00000 -0.00166 -0.00131 2.12656 A6 2.00590 0.00002 0.00000 0.00190 0.00225 2.00815 A7 2.14942 0.00015 0.00000 -0.00302 -0.00446 2.14496 A8 2.12760 -0.00013 0.00000 -0.00093 -0.00039 2.12721 A9 2.00606 -0.00002 0.00000 0.00359 0.00415 2.01021 A10 2.11086 -0.00001 0.00000 -0.00316 -0.00376 2.10710 A11 2.04428 -0.00002 0.00000 0.00473 0.00425 2.04853 A12 2.12804 0.00004 0.00000 -0.00153 -0.00071 2.12733 A13 1.63637 -0.00007 0.00000 -0.01453 -0.01461 1.62177 A14 1.75365 -0.00005 0.00000 0.02955 0.02982 1.78347 A15 1.88110 0.00011 0.00000 0.01122 0.01115 1.89225 A16 1.90591 -0.00004 0.00000 0.00066 0.00097 1.90687 A17 2.01271 -0.00005 0.00000 -0.00865 -0.00983 2.00288 A18 1.84610 -0.00010 0.00000 -0.00570 -0.00582 1.84028 A19 1.90654 0.00006 0.00000 0.00858 0.00941 1.91595 A20 1.90418 0.00002 0.00000 -0.00575 -0.00553 1.89865 A21 2.19971 -0.00015 0.00000 -0.00939 -0.01094 2.18877 A22 2.01292 -0.00010 0.00000 -0.00686 -0.00899 2.00394 A23 1.89668 0.00014 0.00000 0.02006 0.02059 1.91727 A24 1.88755 0.00003 0.00000 -0.00898 -0.00811 1.87943 A25 1.90074 0.00011 0.00000 0.00868 0.01007 1.91082 A26 1.90929 0.00000 0.00000 -0.00682 -0.00706 1.90222 A27 1.84976 -0.00018 0.00000 -0.00610 -0.00674 1.84301 A28 1.92649 -0.00031 0.00000 -0.14506 -0.14268 1.78380 A29 2.38276 0.00013 0.00000 0.00598 0.00582 2.38858 A30 1.97017 -0.00020 0.00000 -0.00717 -0.00758 1.96260 A31 1.93025 0.00007 0.00000 0.00121 0.00159 1.93184 A32 1.80626 0.00008 0.00000 0.04291 0.04127 1.84753 A33 2.38600 0.00000 0.00000 0.00261 0.00193 2.38793 A34 1.93098 -0.00011 0.00000 -0.00165 -0.00178 1.92920 A35 1.96621 0.00010 0.00000 -0.00096 -0.00015 1.96605 A36 1.73567 0.00001 0.00000 -0.00727 -0.00838 1.72728 A37 1.85421 -0.00006 0.00000 -0.00101 -0.00121 1.85300 A38 1.85455 -0.00012 0.00000 -0.00268 -0.00297 1.85159 A39 1.85373 0.00021 0.00000 0.00423 0.00442 1.85815 A40 1.89210 -0.00002 0.00000 0.00133 0.00125 1.89335 A41 1.88809 -0.00003 0.00000 0.00279 0.00246 1.89056 A42 1.89010 0.00001 0.00000 0.00413 0.00415 1.89426 A43 1.89204 -0.00005 0.00000 0.00111 0.00088 1.89292 A44 2.03936 -0.00008 0.00000 -0.01215 -0.01180 2.02756 A45 0.87895 -0.00003 0.00000 0.02774 0.02795 0.90690 A46 2.29003 -0.00002 0.00000 -0.02774 -0.02794 2.26210 A47 2.24809 0.00001 -0.00001 -0.03608 -0.03653 2.21156 D1 0.02591 -0.00003 0.00000 -0.01939 -0.01931 0.00660 D2 -3.13726 0.00000 0.00000 -0.03016 -0.03014 3.11579 D3 -3.10949 -0.00014 0.00000 -0.02298 -0.02285 -3.13234 D4 0.01053 -0.00011 0.00000 -0.03375 -0.03368 -0.02315 D5 0.06521 0.00003 0.00000 0.03510 0.03523 0.10044 D6 -3.07484 -0.00004 0.00000 0.01110 0.01108 -3.06375 D7 -3.08228 0.00013 0.00000 0.03848 0.03858 -3.04370 D8 0.06086 0.00006 0.00000 0.01448 0.01443 0.07529 D9 2.17198 0.00004 0.00000 0.04594 0.04563 2.21760 D10 -0.96365 -0.00007 0.00000 0.04249 0.04223 -0.92142 D11 1.96407 0.00011 0.00000 -0.04316 -0.04314 1.92093 D12 -2.32152 0.00002 0.00000 -0.04360 -0.04357 -2.36509 D13 -0.17062 -0.00001 0.00000 -0.05697 -0.05714 -0.22776 D14 -1.15733 0.00008 0.00000 -0.03304 -0.03295 -1.19028 D15 0.84026 0.00000 0.00000 -0.03348 -0.03338 0.80689 D16 2.99117 -0.00004 0.00000 -0.04685 -0.04695 2.94422 D17 0.00598 0.00003 0.00000 0.03333 0.03300 0.03898 D18 -3.13723 0.00010 0.00000 0.05850 0.05825 -3.07898 D19 3.13140 -0.00001 0.00000 0.00437 0.00407 3.13547 D20 -0.01181 0.00007 0.00000 0.02954 0.02933 0.01752 D21 -0.15167 -0.00006 0.00000 -0.10723 -0.10690 -0.25856 D22 -2.29094 -0.00024 0.00000 -0.12938 -0.12992 -2.42086 D23 1.99170 -0.00011 0.00000 -0.12786 -0.12826 1.86343 D24 3.00507 -0.00003 0.00000 -0.08008 -0.07972 2.92534 D25 0.86579 -0.00021 0.00000 -0.10223 -0.10275 0.76305 D26 -1.13475 -0.00008 0.00000 -0.10072 -0.10109 -1.23584 D27 1.02377 0.00006 0.00000 -0.00662 -0.00757 1.01620 D28 -2.11626 -0.00001 0.00000 -0.03087 -0.03201 -2.14827 D29 0.97181 0.00010 0.00000 -0.01649 -0.01661 0.95520 D30 -0.96325 0.00010 0.00000 0.00288 0.00308 -0.96016 D31 -0.97033 -0.00003 0.00000 0.01571 0.01557 -0.95476 D32 1.04674 -0.00008 0.00000 0.01014 0.00972 1.05647 D33 -0.66395 0.00002 0.00000 0.06676 0.06701 -0.59694 D34 -2.70091 0.00007 0.00000 0.06350 0.06352 -2.63739 D35 1.53491 0.00007 0.00000 0.06903 0.06848 1.60339 D36 0.22131 0.00004 0.00000 0.11303 0.11284 0.33415 D37 2.35841 0.00024 0.00000 0.14127 0.14145 2.49987 D38 -1.91045 0.00008 0.00000 0.13506 0.13506 -1.77539 D39 -1.89971 -0.00011 0.00000 0.09781 0.09793 -1.80178 D40 0.23739 0.00009 0.00000 0.12605 0.12654 0.36393 D41 2.25172 -0.00007 0.00000 0.11984 0.12015 2.37186 D42 2.37312 -0.00003 0.00000 0.10306 0.10279 2.47591 D43 -1.77296 0.00016 0.00000 0.13130 0.13140 -1.64156 D44 0.24136 0.00001 0.00000 0.12509 0.12501 0.36637 D45 -0.61523 0.00001 0.00000 -0.08401 -0.08435 -0.69959 D46 0.73689 0.00000 0.00000 0.02045 0.01840 0.75529 D47 -1.46883 -0.00004 0.00000 0.00969 0.00850 -1.46033 D48 2.76196 0.00001 0.00000 0.01658 0.01537 2.77733 D49 0.48468 0.00006 0.00000 -0.04589 -0.04572 0.43895 D50 1.22942 -0.00012 0.00000 -0.00359 -0.00208 1.22734 D51 -1.91327 -0.00006 0.00000 0.01932 0.02149 -1.89178 D52 0.00227 0.00003 0.00000 0.01086 0.01165 0.01392 D53 -3.14137 0.00009 0.00000 0.01312 0.01407 -3.12730 D54 -3.13825 -0.00003 0.00000 -0.01169 -0.01163 3.13331 D55 0.00130 0.00003 0.00000 -0.00942 -0.00921 -0.00791 D56 3.11479 -0.00006 0.00000 -0.00827 -0.00889 3.10591 D57 -0.02761 -0.00001 0.00000 0.00858 0.00835 -0.01926 D58 -1.18616 0.00008 0.00000 0.04689 0.04788 -1.13828 D59 1.95751 0.00002 0.00000 0.04459 0.04543 2.00293 D60 0.02559 -0.00004 0.00000 0.00610 0.00599 0.03158 D61 -3.11752 0.00001 0.00000 0.00779 0.00779 -3.10973 D62 0.04184 -0.00001 0.00000 -0.00445 -0.00428 0.03756 D63 2.06969 0.00010 0.00000 0.00316 0.00346 2.07315 D64 -1.98630 -0.00004 -0.00001 -0.00924 -0.00878 -1.99508 D65 -0.04111 0.00003 0.00000 -0.00082 -0.00086 -0.04198 D66 -2.07030 -0.00006 0.00000 -0.00653 -0.00665 -2.07695 D67 1.98437 0.00007 0.00001 0.00513 0.00471 1.98908 D68 1.56697 0.00000 0.00000 -0.01203 -0.01167 1.55530 D69 0.39025 0.00005 0.00000 -0.01528 -0.01529 0.37496 D70 -0.43612 -0.00021 0.00000 -0.01900 -0.01861 -0.45473 D71 -1.61284 -0.00016 0.00000 -0.02225 -0.02222 -1.63507 D72 -2.57644 -0.00012 0.00000 -0.01667 -0.01640 -2.59284 D73 2.53002 -0.00007 0.00000 -0.01992 -0.02002 2.51000 Item Value Threshold Converged? Maximum Force 0.000759 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.293976 0.001800 NO RMS Displacement 0.056894 0.001200 NO Predicted change in Energy=-2.752472D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.937731 0.740169 1.472416 2 6 0 1.727260 1.418870 0.626200 3 6 0 1.586025 -1.413795 0.535990 4 6 0 0.820053 -0.711830 1.387350 5 1 0 0.360533 1.244124 2.243546 6 1 0 0.106142 -1.196969 2.054030 7 6 0 2.527468 0.756998 -0.455538 8 1 0 2.083143 1.028036 -1.436368 9 1 0 3.550597 1.184051 -0.466844 10 6 0 2.630979 -0.777630 -0.335580 11 1 0 2.603864 -1.230607 -1.348071 12 1 0 3.625783 -1.041248 0.083068 13 1 0 1.517802 -2.497389 0.461185 14 1 0 1.807872 2.504177 0.661062 15 6 0 -1.413345 -0.649507 -1.416915 16 1 0 -0.967085 -1.409952 -2.014771 17 6 0 -1.452273 0.694745 -1.407357 18 1 0 -1.058455 1.488574 -2.001235 19 8 0 -2.138165 -1.173688 -0.337211 20 8 0 -2.216511 1.157969 -0.323230 21 6 0 -2.641598 -0.028501 0.407206 22 1 0 -3.738359 -0.066070 0.403531 23 1 0 -2.160750 -0.019945 1.394006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341668 0.000000 3 C 2.436543 2.837617 0.000000 4 C 1.459241 2.437673 1.343235 0.000000 5 H 1.087092 2.124685 3.388526 2.184030 0.000000 6 H 2.186851 3.392541 2.131083 1.090639 2.461618 7 C 2.498911 1.499521 2.565498 2.910146 3.495419 8 H 3.139405 2.129223 3.178027 3.549072 4.068888 9 H 3.284026 2.138795 3.407935 3.806345 4.186446 10 C 2.905108 2.562487 1.502089 2.500454 3.986766 11 H 3.822971 3.418466 2.149241 3.306605 4.904746 12 H 3.511319 3.154610 2.122391 3.111557 4.533481 13 H 3.441054 3.925326 1.088314 2.129050 4.302906 14 H 2.127714 1.088855 3.926240 3.441799 2.487324 15 C 3.975801 4.279708 3.659807 3.585506 4.486809 16 H 4.517944 4.715554 3.608983 3.905849 5.190371 17 C 3.742629 3.843064 4.177773 3.866821 4.113049 18 H 4.075674 3.829945 4.674883 4.455679 4.482349 19 O 4.049535 4.753001 3.832717 3.455210 4.330082 20 O 3.653510 4.064826 4.670278 3.955117 3.638257 21 C 3.812758 4.607577 4.450665 3.662056 3.742260 22 H 4.863985 5.668123 5.493903 4.707869 4.680083 23 H 3.191317 4.216199 4.088683 3.060055 2.945582 6 7 8 9 10 6 H 0.000000 7 C 3.997341 0.000000 8 H 4.587163 1.110367 0.000000 9 H 4.887569 1.108736 1.765712 0.000000 10 C 3.501555 1.542785 2.184556 2.170511 0.000000 11 H 4.220668 2.180143 2.319572 2.739240 1.109532 12 H 4.036932 2.174874 2.995056 2.293471 1.111033 13 H 2.494200 3.528574 4.043382 4.306564 2.198083 14 H 4.305198 2.194823 2.579531 2.460080 3.527188 15 C 3.828318 4.293310 3.878138 5.376364 4.188348 16 H 4.213350 4.397588 3.947433 5.434554 4.020644 17 C 4.241278 4.092453 3.551209 5.113970 4.470966 18 H 5.001360 3.972811 3.225029 4.867284 4.639182 19 O 3.279556 5.050711 4.886223 6.159362 4.785562 20 O 4.073305 4.762732 4.443307 5.768954 5.219660 21 C 3.409901 5.299111 5.180561 6.370049 5.377081 22 H 4.333967 6.377776 6.202595 7.446424 6.451440 23 H 2.638146 5.099396 5.207678 6.126324 5.150361 11 12 13 14 15 11 H 0.000000 12 H 1.768710 0.000000 13 H 2.461234 2.589769 0.000000 14 H 4.314954 4.026029 5.013956 0.000000 15 C 4.059603 5.272212 3.941262 4.963864 0.000000 16 H 3.637076 5.062736 3.672538 5.493712 1.065296 17 C 4.490293 5.569711 4.743681 4.263912 1.344850 18 H 4.607944 5.717202 5.346823 4.041671 2.244720 19 O 4.848908 5.780767 3.969347 5.485840 1.402102 20 O 5.476459 6.255719 5.284131 4.356233 2.260131 21 C 5.660471 6.356948 4.837244 5.126079 2.285098 22 H 6.681920 7.435339 5.791534 6.118266 3.010003 23 H 5.629052 6.020430 4.532067 4.760080 2.975943 16 17 18 19 20 16 H 0.000000 17 C 2.243682 0.000000 18 H 2.899998 1.066746 0.000000 19 O 2.059479 2.259801 3.319998 0.000000 20 O 3.319125 1.404980 2.065452 2.333014 0.000000 21 C 3.252441 2.286967 3.257061 1.455697 1.456690 22 H 3.915887 3.014025 3.921952 2.082340 2.083861 23 H 3.869976 2.976635 3.875350 2.080563 2.083144 21 22 23 21 C 0.000000 22 H 1.097410 0.000000 23 H 1.097753 1.863335 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 1.138258 0.796917 1.284203 2 6 0 1.794593 1.425697 0.297322 3 6 0 1.627681 -1.406181 0.365745 4 6 0 1.002089 -0.655953 1.287739 5 1 0 0.686242 1.343339 2.108140 6 1 0 0.394402 -1.100715 2.076660 7 6 0 2.419524 0.704313 -0.859237 8 1 0 1.833847 0.934437 -1.774082 9 1 0 3.431330 1.118035 -1.044645 10 6 0 2.532498 -0.824146 -0.682496 11 1 0 2.350995 -1.323689 -1.656444 12 1 0 3.577724 -1.079809 -0.405847 13 1 0 1.543728 -2.491191 0.354260 14 1 0 1.884785 2.510398 0.267421 15 6 0 -1.627892 -0.698192 -1.148912 16 1 0 -1.280459 -1.491115 -1.769733 17 6 0 -1.658434 0.645403 -1.198301 18 1 0 -1.354727 1.405753 -1.882098 19 8 0 -2.184340 -1.162475 0.051379 20 8 0 -2.248406 1.168051 -0.035228 21 6 0 -2.564357 0.022292 0.807005 22 1 0 -3.649327 -0.002219 0.969942 23 1 0 -1.940322 0.071274 1.708805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8139469 0.6909490 0.6637943 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.7583289602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.010593 0.008302 -0.001298 Ang= -1.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.565603033207E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9985 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 0.000090782 0.002166667 -0.000049035 2 6 -0.000509838 0.000956770 -0.000699985 3 6 0.000185636 0.000616637 0.000687671 4 6 0.002043101 -0.003778924 0.000696518 5 1 -0.000612186 -0.000236120 0.000353550 6 1 0.000009260 0.000961224 -0.001892667 7 6 0.000278943 -0.000941788 -0.000273808 8 1 -0.000684915 -0.000322305 0.000155607 9 1 0.000418839 0.000426207 -0.000172176 10 6 -0.001383004 0.000043562 0.000228862 11 1 -0.000286243 0.000525032 0.000797285 12 1 0.000461985 -0.000474278 0.000278947 13 1 -0.000198473 0.000258597 -0.000414022 14 1 0.000479685 -0.000264186 0.000300455 15 6 0.001069417 0.000037128 0.000161954 16 1 0.000513406 -0.000725788 -0.001209691 17 6 -0.000645085 0.000821569 0.000377017 18 1 0.000067634 0.000213652 -0.000284276 19 8 -0.000621387 -0.001070580 -0.000154604 20 8 0.000522432 0.000030535 -0.000874557 21 6 -0.001655208 0.000427947 0.002163297 22 1 0.000044612 0.000142658 -0.000482144 23 1 0.000410607 0.000185783 0.000305803 ------------------------------------------------------------------- Cartesian Forces: Max 0.003778924 RMS 0.000876138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001988956 RMS 0.000420459 Search for a local minimum. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 32 33 DE= -8.10D-05 DEPred=-2.75D-04 R= 2.94D-01 Trust test= 2.94D-01 RLast= 6.31D-01 DXMaxT set to 3.69D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 -1 1 0 0 -1 -1 1 1 1 ITU= 1 1 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00028 0.00220 0.00441 0.00605 Eigenvalues --- 0.00950 0.01055 0.01177 0.01563 0.01754 Eigenvalues --- 0.01781 0.01969 0.02198 0.02246 0.02429 Eigenvalues --- 0.02596 0.03169 0.03514 0.04082 0.04769 Eigenvalues --- 0.05110 0.05297 0.05497 0.06130 0.07422 Eigenvalues --- 0.07841 0.07974 0.08631 0.08930 0.08990 Eigenvalues --- 0.11534 0.12292 0.14963 0.16020 0.16120 Eigenvalues --- 0.17959 0.19517 0.20536 0.21381 0.23076 Eigenvalues --- 0.25156 0.27613 0.30724 0.31463 0.31899 Eigenvalues --- 0.32461 0.32551 0.32585 0.33286 0.34077 Eigenvalues --- 0.34347 0.34769 0.35002 0.35271 0.35440 Eigenvalues --- 0.36395 0.36766 0.40988 0.42330 0.46672 Eigenvalues --- 0.54727 0.57325 0.70274 Eigenvalue 1 is 1.29D-05 Eigenvector: R18 R15 D44 D41 D43 1 -0.68836 -0.39032 -0.14462 -0.14446 -0.14430 D40 D38 D37 D42 D39 1 -0.14414 -0.14211 -0.14179 -0.13311 -0.13295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 RFO step: Lambda=-7.08073872D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.43631 0.56369 Iteration 1 RMS(Cart)= 0.10178602 RMS(Int)= 0.12215583 Iteration 2 RMS(Cart)= 0.03882797 RMS(Int)= 0.09203116 Iteration 3 RMS(Cart)= 0.02766976 RMS(Int)= 0.06703254 Iteration 4 RMS(Cart)= 0.02684600 RMS(Int)= 0.04371641 Iteration 5 RMS(Cart)= 0.02210786 RMS(Int)= 0.02404726 Iteration 6 RMS(Cart)= 0.01759904 RMS(Int)= 0.00771735 Iteration 7 RMS(Cart)= 0.00637218 RMS(Int)= 0.00448657 Iteration 8 RMS(Cart)= 0.00003314 RMS(Int)= 0.00448653 Iteration 9 RMS(Cart)= 0.00000022 RMS(Int)= 0.00448653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53538 0.00020 -0.00036 0.00181 0.00036 2.53575 R2 2.75757 0.00199 0.00344 0.00443 0.01067 2.76823 R3 2.05431 0.00032 0.00070 -0.00199 -0.00443 2.04988 R4 2.83368 0.00012 0.00094 0.01086 0.00919 2.84287 R5 2.05764 -0.00022 -0.00050 -0.00206 -0.00256 2.05508 R6 2.53835 -0.00150 -0.00148 0.00863 0.01609 2.55444 R7 2.83854 -0.00114 -0.00227 0.00139 0.00670 2.84524 R8 2.05661 -0.00022 0.00039 -0.00117 -0.00078 2.05584 R9 2.06101 -0.00107 -0.00384 0.00552 0.01134 2.07235 R10 5.56634 -0.00004 0.03935 0.14430 0.18265 5.74899 R11 4.98537 0.00045 0.13646 -0.44625 -0.30390 4.68148 R12 2.09829 0.00020 0.00075 -0.00073 0.00132 2.09961 R13 2.09521 0.00055 0.00053 0.00430 0.00483 2.10003 R14 2.91544 -0.00020 0.00014 -0.00834 -0.01012 2.90532 R15 6.09442 0.00014 0.05829 0.78042 0.84024 6.93466 R16 2.09671 -0.00078 -0.00002 -0.00538 -0.00146 2.09526 R17 2.09955 0.00063 -0.00004 0.00933 0.00929 2.10884 R18 6.87308 -0.00026 -0.09829 1.60506 1.49945 8.37252 R19 2.01312 0.00116 0.00308 -0.00117 -0.00319 2.00993 R20 2.54140 0.00081 0.00043 -0.00381 -0.00386 2.53753 R21 2.64959 0.00111 0.00124 -0.00411 -0.00932 2.64027 R22 2.01586 0.00029 0.00101 -0.00144 -0.00053 2.01533 R23 2.65503 -0.00010 -0.00216 -0.00095 -0.00148 2.65355 R24 2.75087 0.00125 0.00383 0.00150 0.00036 2.75123 R25 2.75275 0.00073 0.00174 -0.00336 -0.00041 2.75233 R26 2.07380 -0.00005 -0.00094 -0.00094 -0.00188 2.07193 R27 2.07445 0.00045 0.00058 0.00445 0.00635 2.08081 A1 2.11068 -0.00034 -0.00036 -0.00408 -0.00320 2.10748 A2 2.12392 0.00057 0.00344 0.00485 0.00999 2.13391 A3 2.04858 -0.00023 -0.00309 -0.00076 -0.00678 2.04180 A4 2.14807 -0.00062 0.00066 -0.01759 -0.02126 2.12681 A5 2.12656 0.00039 0.00074 0.00514 0.00810 2.13465 A6 2.00815 0.00023 -0.00127 0.01232 0.01323 2.02138 A7 2.14496 -0.00008 0.00251 -0.01872 -0.02315 2.12181 A8 2.12721 0.00019 0.00022 0.00839 0.01218 2.13939 A9 2.01021 -0.00010 -0.00234 0.00955 0.01072 2.02093 A10 2.10710 0.00030 0.00212 -0.00667 -0.01054 2.09656 A11 2.04853 -0.00052 -0.00239 0.00115 -0.00797 2.04056 A12 2.12733 0.00023 0.00040 0.00600 0.01866 2.14599 A13 1.62177 0.00045 0.00823 0.04795 0.05002 1.67178 A14 1.78347 0.00096 -0.01681 0.25142 0.23651 2.01997 A15 1.89225 -0.00022 -0.00628 0.00486 0.00136 1.89361 A16 1.90687 -0.00017 -0.00054 0.01942 0.01995 1.92683 A17 2.00288 0.00028 0.00554 -0.02719 -0.03054 1.97234 A18 1.84028 0.00014 0.00328 -0.00545 -0.00379 1.83650 A19 1.91595 -0.00010 -0.00530 0.01058 0.00924 1.92519 A20 1.89865 0.00006 0.00312 -0.00045 0.00591 1.90456 A21 2.18877 0.00031 0.00617 0.04154 0.04584 2.23460 A22 2.00394 0.00043 0.00507 -0.03123 -0.03811 1.96583 A23 1.91727 -0.00003 -0.01160 0.03821 0.03638 1.95365 A24 1.87943 -0.00015 0.00457 -0.01116 -0.00313 1.87631 A25 1.91082 -0.00043 -0.00568 0.00525 0.00216 1.91298 A26 1.90222 0.00019 0.00398 0.00758 0.01286 1.91508 A27 1.84301 -0.00003 0.00380 -0.00744 -0.00819 1.83482 A28 1.78380 0.00068 0.08043 -0.36866 -0.27878 1.50502 A29 2.38858 -0.00002 -0.00328 0.00228 0.00404 2.39262 A30 1.96260 0.00032 0.00427 -0.00082 -0.00363 1.95896 A31 1.93184 -0.00029 -0.00090 -0.00140 -0.00027 1.93157 A32 1.84753 -0.00052 -0.02326 0.04865 0.01182 1.85935 A33 2.38793 -0.00039 -0.00109 -0.00254 -0.00639 2.38154 A34 1.92920 0.00021 0.00100 0.00101 0.00051 1.92971 A35 1.96605 0.00018 0.00009 0.00153 0.00588 1.97193 A36 1.72728 -0.00012 0.00473 -0.05450 -0.05253 1.67475 A37 1.85300 0.00004 0.00068 0.00096 0.00054 1.85353 A38 1.85159 0.00041 0.00167 -0.00043 -0.00255 1.84904 A39 1.85815 -0.00038 -0.00249 -0.00317 -0.00424 1.85391 A40 1.89335 -0.00020 -0.00071 -0.00207 -0.00648 1.88687 A41 1.89056 0.00008 -0.00139 -0.00402 -0.00322 1.88734 A42 1.89426 -0.00003 -0.00234 -0.00225 -0.00209 1.89217 A43 1.89292 -0.00010 -0.00050 -0.00056 -0.00461 1.88831 A44 2.02756 0.00054 0.00665 0.01096 0.01873 2.04630 A45 0.90690 0.00004 -0.01576 0.01824 -0.00407 0.90282 A46 2.26210 0.00027 0.01575 0.04532 0.07199 2.33409 A47 2.21156 -0.00031 0.02059 -0.05829 -0.03257 2.17899 D1 0.00660 0.00000 0.01089 -0.00501 0.00479 0.01139 D2 3.11579 0.00017 0.01699 -0.00984 0.00783 3.12362 D3 -3.13234 0.00008 0.01288 -0.00976 0.00173 -3.13060 D4 -0.02315 0.00025 0.01898 -0.01458 0.00477 -0.01838 D5 0.10044 -0.00002 -0.01986 0.10249 0.08179 0.18222 D6 -3.06375 0.00055 -0.00625 0.12623 0.11738 -2.94638 D7 -3.04370 -0.00010 -0.02175 0.10705 0.08471 -2.95899 D8 0.07529 0.00047 -0.00813 0.13079 0.12031 0.19560 D9 2.21760 -0.00007 -0.02572 0.13238 0.10488 2.32249 D10 -0.92142 0.00001 -0.02380 0.12779 0.10193 -0.81949 D11 1.92093 -0.00006 0.02432 -0.23142 -0.20466 1.71627 D12 -2.36509 -0.00011 0.02456 -0.22507 -0.19779 -2.56289 D13 -0.22776 0.00004 0.03221 -0.22996 -0.19671 -0.42447 D14 -1.19028 -0.00023 0.01857 -0.22681 -0.20748 -1.39775 D15 0.80689 -0.00027 0.01882 -0.22047 -0.20061 0.60628 D16 2.94422 -0.00012 0.02646 -0.22535 -0.19952 2.74470 D17 0.03898 0.00006 -0.01860 0.06056 0.04271 0.08169 D18 -3.07898 -0.00053 -0.03284 0.03580 0.00527 -3.07371 D19 3.13547 0.00039 -0.00230 0.03889 0.03638 -3.11133 D20 0.01752 -0.00020 -0.01653 0.01413 -0.00106 0.01645 D21 -0.25856 -0.00013 0.06026 -0.29210 -0.23068 -0.48924 D22 -2.42086 0.00015 0.07323 -0.30635 -0.23337 -2.65423 D23 1.86343 0.00029 0.07230 -0.31119 -0.24094 1.62250 D24 2.92534 -0.00044 0.04494 -0.27180 -0.22486 2.70048 D25 0.76305 -0.00016 0.05792 -0.28605 -0.22755 0.53549 D26 -1.23584 -0.00003 0.05698 -0.29089 -0.23512 -1.47096 D27 1.01620 -0.00066 0.00427 -0.11117 -0.11729 0.89891 D28 -2.14827 -0.00008 0.01805 -0.08731 -0.08101 -2.22928 D29 0.95520 -0.00031 0.00936 -0.10372 -0.10172 0.85348 D30 -0.96016 0.00025 -0.00174 -0.00861 -0.01235 -0.97251 D31 -0.95476 -0.00022 -0.00878 0.09985 0.08918 -0.86558 D32 1.05647 0.00033 -0.00548 0.19922 0.19988 1.25635 D33 -0.59694 -0.00014 -0.03777 0.13612 0.10003 -0.49691 D34 -2.63739 0.00010 -0.03580 0.11411 0.07820 -2.55919 D35 1.60339 0.00000 -0.03860 0.11238 0.06876 1.67215 D36 0.33415 0.00020 -0.06361 0.35767 0.29377 0.62792 D37 2.49987 0.00013 -0.07973 0.38946 0.31533 2.81520 D38 -1.77539 -0.00004 -0.07613 0.38762 0.31387 -1.46152 D39 -1.80178 0.00036 -0.05520 0.36262 0.30667 -1.49512 D40 0.36393 0.00030 -0.07133 0.39440 0.32823 0.69216 D41 2.37186 0.00013 -0.06772 0.39256 0.32677 2.69863 D42 2.47591 0.00022 -0.05794 0.36363 0.30280 2.77872 D43 -1.64156 0.00015 -0.07407 0.39542 0.32437 -1.31719 D44 0.36637 -0.00001 -0.07047 0.39358 0.32291 0.68928 D45 -0.69959 -0.00034 0.04755 -0.14332 -0.10201 -0.80160 D46 0.75529 -0.00001 -0.01037 -0.01797 -0.03626 0.71903 D47 -1.46033 -0.00023 -0.00479 -0.00902 -0.01491 -1.47524 D48 2.77733 -0.00022 -0.00866 -0.01647 -0.02659 2.75074 D49 0.43895 -0.00021 0.02577 -0.08454 -0.06344 0.37551 D50 1.22734 0.00036 0.00117 0.06008 0.06758 1.29492 D51 -1.89178 0.00024 -0.01211 0.05640 0.05489 -1.83689 D52 0.01392 -0.00005 -0.00657 0.01266 0.00767 0.02159 D53 -3.12730 -0.00003 -0.00793 0.01167 0.00548 -3.12182 D54 3.13331 0.00007 0.00656 0.01630 0.02020 -3.12968 D55 -0.00791 0.00009 0.00519 0.01530 0.01800 0.01010 D56 3.10591 -0.00011 0.00501 -0.05046 -0.04752 3.05839 D57 -0.01926 -0.00020 -0.00470 -0.05320 -0.05682 -0.07608 D58 -1.13828 -0.00004 -0.02699 0.03393 0.00457 -1.13371 D59 2.00293 -0.00006 -0.02561 0.03494 0.00680 2.00973 D60 0.03158 0.00007 -0.00338 0.02929 0.02862 0.06020 D61 -3.10973 0.00008 -0.00439 0.02855 0.02698 -3.08275 D62 0.03756 0.00022 0.00241 0.06877 0.07178 0.10935 D63 2.07315 -0.00011 -0.00195 0.06345 0.06399 2.13714 D64 -1.99508 0.00048 0.00495 0.07305 0.08087 -1.91420 D65 -0.04198 -0.00017 0.00049 -0.06007 -0.06138 -0.10336 D66 -2.07695 0.00027 0.00375 -0.05487 -0.05062 -2.12757 D67 1.98908 -0.00032 -0.00266 -0.06668 -0.06955 1.91954 D68 1.55530 0.00004 0.00658 -0.03951 -0.03129 1.52401 D69 0.37496 0.00005 0.00862 -0.05150 -0.03368 0.34128 D70 -0.45473 0.00050 0.01049 -0.03337 -0.02227 -0.47700 D71 -1.63507 0.00050 0.01253 -0.04537 -0.02465 -1.65972 D72 -2.59284 0.00023 0.00924 -0.03772 -0.02919 -2.62203 D73 2.51000 0.00023 0.01128 -0.04972 -0.03157 2.47843 Item Value Threshold Converged? Maximum Force 0.001989 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 1.028649 0.001800 NO RMS Displacement 0.189550 0.001200 NO Predicted change in Energy=-4.872303D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.027842 0.749126 1.404106 2 6 0 1.903529 1.418676 0.638951 3 6 0 1.654526 -1.399908 0.429623 4 6 0 0.820690 -0.689515 1.221640 5 1 0 0.445026 1.236026 2.178662 6 1 0 -0.034547 -1.137780 1.741492 7 6 0 2.696986 0.736829 -0.442105 8 1 0 2.192835 0.916282 -1.415809 9 1 0 3.699312 1.206311 -0.541575 10 6 0 2.869134 -0.771704 -0.200477 11 1 0 3.148201 -1.271152 -1.150227 12 1 0 3.731802 -0.947288 0.485323 13 1 0 1.521736 -2.463629 0.244156 14 1 0 2.065280 2.489179 0.741529 15 6 0 -1.645662 -0.646872 -1.418924 16 1 0 -1.194599 -1.401178 -2.017951 17 6 0 -1.727148 0.693455 -1.421858 18 1 0 -1.377607 1.487748 -2.041750 19 8 0 -2.334098 -1.180443 -0.326475 20 8 0 -2.468463 1.144954 -0.318062 21 6 0 -2.795251 -0.043694 0.457588 22 1 0 -3.886062 -0.110586 0.545822 23 1 0 -2.214748 -0.014255 1.392790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341860 0.000000 3 C 2.441454 2.837294 0.000000 4 C 1.464887 2.440601 1.351751 0.000000 5 H 1.084750 2.128686 3.386765 2.182824 0.000000 6 H 2.191556 3.392227 2.154688 1.096640 2.460906 7 C 2.488912 1.504383 2.532247 2.884958 3.491266 8 H 3.055662 2.134979 3.010006 3.378979 4.009650 9 H 3.336382 2.159531 3.452065 3.871633 4.241574 10 C 2.877145 2.536690 1.505636 2.495053 3.945577 11 H 3.886137 3.462014 2.177973 3.373627 4.967353 12 H 3.321653 2.993988 2.126744 3.013831 4.293850 13 H 3.451262 3.920959 1.087903 2.143460 4.311503 14 H 2.131448 1.087503 3.923137 3.447260 2.502193 15 C 4.131094 4.593266 3.856868 3.613487 4.567155 16 H 4.612324 4.960756 3.756080 3.881083 5.220610 17 C 3.947043 4.237298 4.387012 3.923285 4.239866 18 H 4.266811 4.237544 4.862106 4.496965 4.604045 19 O 4.245090 5.064084 4.065584 3.548290 4.454050 20 O 3.917486 4.483873 4.902489 4.068721 3.838012 21 C 4.017525 4.924424 4.651948 3.751786 3.885765 22 H 5.061839 5.988880 5.689813 4.790136 4.820565 23 H 3.331256 4.425129 4.221257 3.114346 3.042234 6 7 8 9 10 6 H 0.000000 7 C 3.967811 0.000000 8 H 4.375952 1.111068 0.000000 9 H 4.964762 1.111290 1.765750 0.000000 10 C 3.512353 1.537429 2.187169 2.172115 0.000000 11 H 4.302292 2.176469 2.401692 2.609981 1.108762 12 H 3.974875 2.183395 3.074998 2.386119 1.115951 13 H 2.534148 3.477800 3.824873 4.339086 2.208119 14 H 4.308600 2.206983 2.672897 2.441755 3.488110 15 C 3.581188 4.661265 4.144577 5.724751 4.677989 16 H 3.943160 4.711560 4.148242 5.738384 4.495929 17 C 4.028040 4.531530 3.926316 5.521267 4.976372 18 H 4.796887 4.441289 3.669663 5.301399 5.150749 19 O 3.092934 5.385267 5.106469 6.491910 5.220783 20 O 3.921299 5.183032 4.794272 6.172129 5.672508 21 C 3.235262 5.619905 5.414072 6.688811 5.748766 22 H 4.161600 6.710486 6.469578 7.775252 6.828376 23 H 2.477332 5.296800 5.308570 6.340950 5.381272 11 12 13 14 15 11 H 0.000000 12 H 1.766494 0.000000 13 H 2.451876 2.691067 0.000000 14 H 4.346441 3.827825 5.007307 0.000000 15 C 4.841802 5.712575 4.012337 5.317280 0.000000 16 H 4.430549 5.544531 3.691125 5.777233 1.063610 17 C 5.263316 6.010783 4.826803 4.720951 1.342806 18 H 5.374875 6.198512 5.407858 4.539050 2.239725 19 O 5.544583 6.124420 4.103613 5.827631 1.397171 20 O 6.170655 6.592889 5.409219 4.846081 2.258217 21 C 6.278244 6.589360 4.953586 5.488245 2.281814 22 H 7.328325 7.663914 5.905259 6.497350 3.027742 23 H 6.066955 6.087322 4.613036 5.000996 2.937652 16 17 18 19 20 16 H 0.000000 17 C 2.241969 0.000000 18 H 2.894814 1.066464 0.000000 19 O 2.051408 2.253829 3.313048 0.000000 20 O 3.315892 1.404196 2.068472 2.329291 0.000000 21 C 3.245480 2.283977 3.256028 1.455889 1.456471 22 H 3.934785 3.029712 3.942404 2.077038 2.081409 23 H 3.820656 2.942933 3.840948 2.080892 2.082103 21 22 23 21 C 0.000000 22 H 1.096416 0.000000 23 H 1.101115 1.876147 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 1.241019 0.867828 1.169542 2 6 0 2.007132 1.432335 0.223503 3 6 0 1.705007 -1.385844 0.353222 4 6 0 0.996955 -0.576581 1.172362 5 1 0 0.776974 1.446999 1.960685 6 1 0 0.218801 -0.947231 1.850384 7 6 0 2.634994 0.622200 -0.877696 8 1 0 2.001154 0.710958 -1.785903 9 1 0 3.617847 1.054358 -1.164411 10 6 0 2.825213 -0.856504 -0.502275 11 1 0 2.963864 -1.459137 -1.422580 12 1 0 3.773742 -0.980184 0.072480 13 1 0 1.537643 -2.459608 0.302715 14 1 0 2.191625 2.503475 0.187668 15 6 0 -1.814360 -0.750783 -1.091142 16 1 0 -1.458678 -1.574274 -1.662648 17 6 0 -1.882957 0.583462 -1.226091 18 1 0 -1.616277 1.299892 -1.969701 19 8 0 -2.347976 -1.150388 0.136725 20 8 0 -2.458156 1.165699 -0.085077 21 6 0 -2.684172 0.072933 0.850918 22 1 0 -3.752454 0.042001 1.095752 23 1 0 -1.978178 0.185990 1.688322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9018309 0.6085955 0.5812780 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 350.5339524722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999599 0.028252 -0.000891 0.001946 Ang= 3.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.564454182138E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9985 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 0.000292581 -0.001705863 0.000413520 2 6 0.001284038 0.000035756 -0.001672884 3 6 -0.004826460 0.004296656 0.005956878 4 6 0.004566410 -0.006391501 -0.005828593 5 1 -0.000941958 0.000726995 0.000717352 6 1 0.004322542 0.001154607 -0.003835083 7 6 0.002369143 0.002902251 0.000560445 8 1 -0.000748443 -0.000674349 0.000532071 9 1 -0.001489861 -0.000233794 0.000654479 10 6 -0.001301315 -0.001578422 0.001086489 11 1 -0.002241725 -0.000084288 0.001330381 12 1 -0.001217859 0.000615173 -0.000696730 13 1 -0.000065931 0.001267598 0.000820026 14 1 0.000107999 -0.000454639 -0.000242863 15 6 0.001511046 -0.001464465 -0.002337195 16 1 0.001032277 -0.001320408 -0.002520836 17 6 0.000380929 0.003662568 -0.000891929 18 1 -0.000038390 0.000880916 -0.000182437 19 8 -0.000834723 -0.003465169 0.004155720 20 8 0.000789368 0.001028757 -0.000305369 21 6 -0.001347188 0.000410579 0.001994560 22 1 -0.000083565 0.000233476 0.000538945 23 1 -0.001518916 0.000157568 -0.000246947 ------------------------------------------------------------------- Cartesian Forces: Max 0.006391501 RMS 0.002177916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011171852 RMS 0.001344543 Search for a local minimum. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 34 33 DE= 1.15D-04 DEPred=-4.87D-04 R=-2.36D-01 Trust test=-2.36D-01 RLast= 2.22D+00 DXMaxT set to 1.84D-01 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 -1 1 0 0 -1 -1 1 1 ITU= 1 1 1 1 0 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.48381. Iteration 1 RMS(Cart)= 0.06513846 RMS(Int)= 0.04566484 Iteration 2 RMS(Cart)= 0.02675719 RMS(Int)= 0.02330151 Iteration 3 RMS(Cart)= 0.01841089 RMS(Int)= 0.00560532 Iteration 4 RMS(Cart)= 0.00558100 RMS(Int)= 0.00117779 Iteration 5 RMS(Cart)= 0.00001194 RMS(Int)= 0.00117776 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53575 0.00005 -0.00018 0.00000 0.00013 2.53588 R2 2.76823 0.00000 -0.00516 0.00000 -0.00589 2.76235 R3 2.04988 0.00082 0.00214 0.00000 0.00288 2.05277 R4 2.84287 -0.00297 -0.00445 0.00000 -0.00372 2.83915 R5 2.05508 -0.00045 0.00124 0.00000 0.00124 2.05632 R6 2.55444 -0.01117 -0.00779 0.00000 -0.01008 2.54436 R7 2.84524 -0.00186 -0.00324 0.00000 -0.00510 2.84014 R8 2.05584 -0.00137 0.00038 0.00000 0.00038 2.05621 R9 2.07235 -0.00369 -0.00549 0.00000 -0.00781 2.06454 R10 5.74899 -0.00063 -0.08837 0.00000 -0.08814 5.66085 R11 4.68148 0.00170 0.14703 0.00000 0.14564 4.82712 R12 2.09961 0.00020 -0.00064 0.00000 -0.00093 2.09868 R13 2.10003 -0.00150 -0.00234 0.00000 -0.00234 2.09770 R14 2.90532 0.00061 0.00490 0.00000 0.00538 2.91070 R15 6.93466 0.00035 -0.40652 0.00000 -0.40695 6.52771 R16 2.09526 -0.00101 0.00070 0.00000 -0.00013 2.09512 R17 2.10884 -0.00147 -0.00450 0.00000 -0.00450 2.10435 R18 8.37252 -0.00136 -0.72545 0.00000 -0.72359 7.64894 R19 2.00993 0.00192 0.00154 0.00000 0.00292 2.01286 R20 2.53753 0.00425 0.00187 0.00000 0.00201 2.53955 R21 2.64027 0.00451 0.00451 0.00000 0.00620 2.64647 R22 2.01533 0.00068 0.00026 0.00000 0.00022 2.01555 R23 2.65355 0.00106 0.00072 0.00000 0.00024 2.65379 R24 2.75123 0.00159 -0.00018 0.00000 0.00117 2.75240 R25 2.75233 0.00214 0.00020 0.00000 -0.00016 2.75217 R26 2.07193 0.00011 0.00091 0.00000 0.00091 2.07283 R27 2.08081 -0.00105 -0.00307 0.00000 -0.00330 2.07750 A1 2.10748 -0.00016 0.00155 0.00000 0.00133 2.10881 A2 2.13391 -0.00011 -0.00483 0.00000 -0.00534 2.12857 A3 2.04180 0.00027 0.00328 0.00000 0.00401 2.04581 A4 2.12681 -0.00125 0.01029 0.00000 0.01158 2.13839 A5 2.13465 0.00090 -0.00392 0.00000 -0.00457 2.13008 A6 2.02138 0.00035 -0.00640 0.00000 -0.00705 2.01432 A7 2.12181 0.00020 0.01120 0.00000 0.01321 2.13502 A8 2.13939 -0.00065 -0.00589 0.00000 -0.00689 2.13250 A9 2.02093 0.00045 -0.00518 0.00000 -0.00618 2.01475 A10 2.09656 0.00154 0.00510 0.00000 0.00660 2.10315 A11 2.04056 -0.00053 0.00386 0.00000 0.00563 2.04619 A12 2.14599 -0.00101 -0.00903 0.00000 -0.01216 2.13383 A13 1.67178 0.00031 -0.02420 0.00000 -0.02280 1.64899 A14 2.01997 0.00153 -0.11442 0.00000 -0.11526 1.90471 A15 1.89361 0.00035 -0.00066 0.00000 -0.00136 1.89225 A16 1.92683 -0.00020 -0.00965 0.00000 -0.00991 1.91692 A17 1.97234 -0.00104 0.01478 0.00000 0.01714 1.98948 A18 1.83650 0.00017 0.00183 0.00000 0.00219 1.83869 A19 1.92519 -0.00004 -0.00447 0.00000 -0.00556 1.91963 A20 1.90456 0.00084 -0.00286 0.00000 -0.00368 1.90088 A21 2.23460 0.00024 -0.02218 0.00000 -0.02140 2.21320 A22 1.96583 0.00061 0.01844 0.00000 0.02186 1.98769 A23 1.95365 -0.00023 -0.01760 0.00000 -0.02001 1.93365 A24 1.87631 0.00005 0.00151 0.00000 0.00039 1.87670 A25 1.91298 -0.00010 -0.00105 0.00000 -0.00203 1.91095 A26 1.91508 -0.00053 -0.00622 0.00000 -0.00655 1.90854 A27 1.83482 0.00016 0.00396 0.00000 0.00524 1.84006 A28 1.50502 0.00167 0.13488 0.00000 0.13259 1.63762 A29 2.39262 0.00060 -0.00196 0.00000 -0.00321 2.38941 A30 1.95896 -0.00010 0.00176 0.00000 0.00360 1.96257 A31 1.93157 -0.00050 0.00013 0.00000 -0.00043 1.93114 A32 1.85935 -0.00219 -0.00572 0.00000 -0.00228 1.85708 A33 2.38154 0.00024 0.00309 0.00000 0.00386 2.38539 A34 1.92971 -0.00053 -0.00025 0.00000 0.00018 1.92989 A35 1.97193 0.00030 -0.00285 0.00000 -0.00403 1.96790 A36 1.67475 -0.00070 0.02542 0.00000 0.02617 1.70092 A37 1.85353 -0.00031 -0.00026 0.00000 0.00001 1.85354 A38 1.84904 0.00100 0.00123 0.00000 0.00222 1.85126 A39 1.85391 0.00039 0.00205 0.00000 0.00168 1.85559 A40 1.88687 -0.00018 0.00314 0.00000 0.00407 1.89094 A41 1.88734 0.00008 0.00156 0.00000 0.00112 1.88846 A42 1.89217 0.00071 0.00101 0.00000 0.00035 1.89252 A43 1.88831 -0.00073 0.00223 0.00000 0.00309 1.89140 A44 2.04630 -0.00021 -0.00906 0.00000 -0.00938 2.03691 A45 0.90282 -0.00040 0.00197 0.00000 0.00359 0.90642 A46 2.33409 0.00097 -0.03483 0.00000 -0.03749 2.29660 A47 2.17899 -0.00043 0.01576 0.00000 0.01457 2.19356 D1 0.01139 0.00002 -0.00232 0.00000 -0.00194 0.00945 D2 3.12362 0.00008 -0.00379 0.00000 -0.00384 3.11977 D3 -3.13060 -0.00002 -0.00084 0.00000 -0.00044 -3.13104 D4 -0.01838 0.00003 -0.00231 0.00000 -0.00235 -0.02073 D5 0.18222 0.00071 -0.03957 0.00000 -0.03948 0.14274 D6 -2.94638 0.00019 -0.05679 0.00000 -0.05622 -3.00259 D7 -2.95899 0.00075 -0.04099 0.00000 -0.04091 -2.99990 D8 0.19560 0.00023 -0.05821 0.00000 -0.05764 0.13795 D9 2.32249 0.00022 -0.05074 0.00000 -0.05035 2.27214 D10 -0.81949 0.00018 -0.04931 0.00000 -0.04890 -0.86839 D11 1.71627 -0.00015 0.09902 0.00000 0.09848 1.81475 D12 -2.56289 0.00014 0.09570 0.00000 0.09503 -2.46786 D13 -0.42447 0.00035 0.09517 0.00000 0.09501 -0.32946 D14 -1.39775 -0.00022 0.10038 0.00000 0.10026 -1.29750 D15 0.60628 0.00008 0.09706 0.00000 0.09680 0.70308 D16 2.74470 0.00028 0.09653 0.00000 0.09679 2.84148 D17 0.08169 -0.00055 -0.02066 0.00000 -0.02084 0.06086 D18 -3.07371 0.00001 -0.00255 0.00000 -0.00309 -3.07680 D19 -3.11133 -0.00063 -0.01760 0.00000 -0.01751 -3.12884 D20 0.01645 -0.00007 0.00051 0.00000 0.00024 0.01669 D21 -0.48924 0.00000 0.11160 0.00000 0.11135 -0.37789 D22 -2.65423 -0.00016 0.11291 0.00000 0.11306 -2.54117 D23 1.62250 -0.00025 0.11657 0.00000 0.11714 1.73964 D24 2.70048 0.00010 0.10879 0.00000 0.10830 2.80879 D25 0.53549 -0.00005 0.11009 0.00000 0.11001 0.64550 D26 -1.47096 -0.00014 0.11376 0.00000 0.11409 -1.35687 D27 0.89891 -0.00066 0.05674 0.00000 0.05972 0.95863 D28 -2.22928 -0.00122 0.03920 0.00000 0.04251 -2.18677 D29 0.85348 -0.00136 0.04922 0.00000 0.05125 0.90472 D30 -0.97251 0.00014 0.00598 0.00000 0.00640 -0.96611 D31 -0.86558 -0.00035 -0.04315 0.00000 -0.04299 -0.90857 D32 1.25635 0.00100 -0.09670 0.00000 -0.09855 1.15779 D33 -0.49691 0.00009 -0.04840 0.00000 -0.04880 -0.54571 D34 -2.55919 0.00005 -0.03784 0.00000 -0.03779 -2.59698 D35 1.67215 -0.00101 -0.03327 0.00000 -0.03191 1.64024 D36 0.62792 0.00014 -0.14213 0.00000 -0.14223 0.48569 D37 2.81520 0.00020 -0.15256 0.00000 -0.15402 2.66118 D38 -1.46152 0.00004 -0.15186 0.00000 -0.15252 -1.61404 D39 -1.49512 0.00044 -0.14837 0.00000 -0.14838 -1.64350 D40 0.69216 0.00051 -0.15880 0.00000 -0.16017 0.53199 D41 2.69863 0.00035 -0.15810 0.00000 -0.15868 2.53995 D42 2.77872 -0.00022 -0.14650 0.00000 -0.14586 2.63285 D43 -1.31719 -0.00016 -0.15693 0.00000 -0.15765 -1.47484 D44 0.68928 -0.00032 -0.15623 0.00000 -0.15616 0.53312 D45 -0.80160 -0.00123 0.04935 0.00000 0.05094 -0.75066 D46 0.71903 -0.00023 0.01754 0.00000 0.01991 0.73894 D47 -1.47524 -0.00078 0.00721 0.00000 0.00759 -1.46765 D48 2.75074 -0.00020 0.01286 0.00000 0.01341 2.76416 D49 0.37551 -0.00141 0.03069 0.00000 0.03199 0.40750 D50 1.29492 0.00087 -0.03270 0.00000 -0.03428 1.26064 D51 -1.83689 0.00154 -0.02656 0.00000 -0.02926 -1.86615 D52 0.02159 -0.00004 -0.00371 0.00000 -0.00414 0.01745 D53 -3.12182 0.00001 -0.00265 0.00000 -0.00313 -3.12495 D54 -3.12968 -0.00070 -0.00977 0.00000 -0.00908 -3.13876 D55 0.01010 -0.00065 -0.00871 0.00000 -0.00807 0.00202 D56 3.05839 0.00026 0.02299 0.00000 0.02351 3.08190 D57 -0.07608 0.00074 0.02749 0.00000 0.02720 -0.04888 D58 -1.13371 -0.00087 -0.00221 0.00000 -0.00177 -1.13548 D59 2.00973 -0.00092 -0.00329 0.00000 -0.00280 2.00693 D60 0.06020 0.00029 -0.01385 0.00000 -0.01451 0.04569 D61 -3.08275 0.00033 -0.01305 0.00000 -0.01375 -3.09650 D62 0.10935 -0.00053 -0.03473 0.00000 -0.03486 0.07448 D63 2.13714 0.00041 -0.03096 0.00000 -0.03161 2.10553 D64 -1.91420 0.00008 -0.03913 0.00000 -0.03985 -1.95405 D65 -0.10336 0.00007 0.02970 0.00000 0.03013 -0.07323 D66 -2.12757 -0.00027 0.02449 0.00000 0.02436 -2.10321 D67 1.91954 0.00000 0.03365 0.00000 0.03378 1.95332 D68 1.52401 0.00063 0.01514 0.00000 0.01470 1.53870 D69 0.34128 0.00118 0.01629 0.00000 0.01385 0.35513 D70 -0.47700 0.00051 0.01077 0.00000 0.01057 -0.46643 D71 -1.65972 0.00106 0.01193 0.00000 0.00972 -1.65000 D72 -2.62203 0.00031 0.01412 0.00000 0.01433 -2.60770 D73 2.47843 0.00086 0.01527 0.00000 0.01348 2.49191 Item Value Threshold Converged? Maximum Force 0.011172 0.000450 NO RMS Force 0.001345 0.000300 NO Maximum Displacement 0.488795 0.001800 NO RMS Displacement 0.091501 0.001200 NO Predicted change in Energy=-3.855536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983079 0.744223 1.437424 2 6 0 1.817941 1.419584 0.632644 3 6 0 1.620606 -1.407157 0.482086 4 6 0 0.819188 -0.702070 1.302707 5 1 0 0.402799 1.240109 2.210320 6 1 0 0.030276 -1.173105 1.893734 7 6 0 2.616415 0.748707 -0.448841 8 1 0 2.140396 0.972952 -1.426846 9 1 0 3.628972 1.200205 -0.504494 10 6 0 2.758162 -0.774482 -0.269253 11 1 0 2.889542 -1.253182 -1.260608 12 1 0 3.694350 -0.994286 0.292245 13 1 0 1.515297 -2.482328 0.352156 14 1 0 1.940197 2.498608 0.702263 15 6 0 -1.533585 -0.649311 -1.416272 16 1 0 -1.084149 -1.406730 -2.015341 17 6 0 -1.594249 0.693188 -1.414388 18 1 0 -1.223164 1.487484 -2.021830 19 8 0 -2.241590 -1.177125 -0.329349 20 8 0 -2.346977 1.151662 -0.321078 21 6 0 -2.723864 -0.034795 0.434789 22 1 0 -3.818753 -0.085512 0.477547 23 1 0 -2.192178 -0.016055 1.396854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341930 0.000000 3 C 2.438759 2.837617 0.000000 4 C 1.461770 2.438833 1.346416 0.000000 5 H 1.086277 2.126946 3.387900 2.183850 0.000000 6 H 2.189109 3.392363 2.139318 1.092506 2.462235 7 C 2.495155 1.502413 2.550688 2.898741 3.494668 8 H 3.097699 2.131891 3.095016 3.464354 4.039751 9 H 3.313565 2.149661 3.435871 3.844413 4.216634 10 C 2.893118 2.551737 1.502938 2.497183 3.969206 11 H 3.860518 3.446216 2.161225 3.340760 4.944465 12 H 3.418309 3.076288 2.122949 3.061532 4.416541 13 H 3.445532 3.923669 1.088101 2.134814 4.306619 14 H 2.129413 1.088157 3.924998 3.444057 2.494322 15 C 4.052050 4.439720 3.758592 3.595994 4.524562 16 H 4.563071 4.839629 3.681419 3.889560 5.203170 17 C 3.844223 4.044878 4.282914 3.892817 4.174425 18 H 4.169698 4.037222 4.768183 4.474136 4.540489 19 O 4.148681 4.914074 3.953214 3.501092 4.391552 20 O 3.787824 4.281112 4.788982 4.012182 3.738592 21 C 3.918363 4.773087 4.556318 3.708336 3.814959 22 H 4.966630 5.836240 5.597624 4.750951 4.751976 23 H 3.265261 4.327371 4.160443 3.089953 2.995594 6 7 8 9 10 6 H 0.000000 7 C 3.983608 0.000000 8 H 4.481564 1.110573 0.000000 9 H 4.933023 1.110054 1.765853 0.000000 10 C 3.504109 1.540276 2.185219 2.170953 0.000000 11 H 4.258133 2.177412 2.354681 2.671623 1.108692 12 H 4.002771 2.179261 3.039749 2.335564 1.113571 13 H 2.509147 3.506229 3.936312 4.331572 2.201727 14 H 4.306840 2.201014 2.626940 2.448280 3.510844 15 C 3.698130 4.484738 4.016215 5.559140 4.444144 16 H 4.071535 4.560044 4.050543 5.593950 4.267542 17 C 4.131078 4.320307 3.745130 5.326069 4.733801 18 H 4.897090 4.214552 3.454314 5.091961 4.902956 19 O 3.178599 5.227171 5.002912 6.336077 5.016299 20 O 3.995156 4.981361 4.625060 5.978961 5.456663 21 C 3.318065 5.469301 5.304928 6.539572 5.576327 22 H 4.243050 6.554807 6.344960 7.621423 6.654939 23 H 2.554400 5.207112 5.265227 6.243413 5.277973 11 12 13 14 15 11 H 0.000000 12 H 1.768077 0.000000 13 H 2.449563 2.639342 0.000000 14 H 4.339360 3.930073 5.011271 0.000000 15 C 4.466872 5.510838 3.972779 5.144389 0.000000 16 H 4.047644 5.322511 3.676830 5.637704 1.065157 17 C 4.890438 5.807705 4.782662 4.498006 1.343869 18 H 5.000506 5.974619 5.375350 4.295335 2.242533 19 O 5.215510 5.971196 4.035121 5.662382 1.400450 20 O 5.838418 6.440411 5.345680 4.608834 2.259327 21 C 5.989087 6.491102 4.895685 5.314427 2.284912 22 H 7.027508 7.570133 5.849149 6.316144 3.020996 23 H 5.866555 6.068633 4.573759 4.886973 2.957776 16 17 18 19 20 16 H 0.000000 17 C 2.242989 0.000000 18 H 2.897558 1.066582 0.000000 19 O 2.057901 2.257084 3.316900 0.000000 20 O 3.318227 1.404324 2.065984 2.331185 0.000000 21 C 3.251770 2.285923 3.256441 1.456508 1.456385 22 H 3.929143 3.022286 3.931703 2.080900 2.081952 23 H 3.847698 2.960342 3.858370 2.080938 2.082983 21 22 23 21 C 0.000000 22 H 1.096897 0.000000 23 H 1.099368 1.869678 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 1.188528 0.837031 1.225239 2 6 0 1.904105 1.430810 0.257689 3 6 0 1.666137 -1.394743 0.365809 4 6 0 0.996214 -0.612015 1.232628 5 1 0 0.729027 1.403290 2.030352 6 1 0 0.296919 -1.019885 1.966248 7 6 0 2.533888 0.661644 -0.868811 8 1 0 1.923973 0.816980 -1.783824 9 1 0 3.531278 1.088060 -1.104615 10 6 0 2.688619 -0.845030 -0.588743 11 1 0 2.672630 -1.402890 -1.546728 12 1 0 3.694105 -1.037540 -0.150588 13 1 0 1.535248 -2.474624 0.339566 14 1 0 2.043128 2.509450 0.221708 15 6 0 -1.722348 -0.729430 -1.118288 16 1 0 -1.369303 -1.540156 -1.712124 17 6 0 -1.772111 0.609937 -1.216297 18 1 0 -1.486247 1.346630 -1.932651 19 8 0 -2.270750 -1.156285 0.097570 20 8 0 -2.356509 1.167467 -0.067487 21 6 0 -2.629709 0.051734 0.827812 22 1 0 -3.707441 0.025320 1.030240 23 1 0 -1.965187 0.136267 1.699519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8575861 0.6464308 0.6188808 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 352.9425949357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Lowest energy guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 0.015792 0.000077 0.001102 Ang= 1.81 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.012454 0.000927 -0.000863 Ang= -1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.567907807455E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 0.9985 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 0.000454382 0.000540262 0.000113443 2 6 0.000586634 0.000215184 -0.001168878 3 6 -0.001947023 0.001834645 0.002654121 4 6 0.002619301 -0.004590344 -0.002127205 5 1 -0.000705724 0.000129627 0.000387260 6 1 0.001561944 0.001064163 -0.002503794 7 6 0.001009580 0.000918813 0.000377272 8 1 -0.000806203 -0.000397872 0.000287283 9 1 -0.000606998 0.000084835 0.000182263 10 6 -0.000865016 -0.000475553 0.000679049 11 1 -0.000969090 0.000192138 0.000894443 12 1 -0.000377936 0.000116222 -0.000080204 13 1 -0.000078870 0.000636824 0.000186880 14 1 0.000301479 -0.000362223 -0.000006633 15 6 0.001019447 -0.000828109 -0.000823070 16 1 0.000539115 -0.000844595 -0.001488441 17 6 -0.000046665 0.002063940 -0.000236237 18 1 0.000082539 0.000524379 -0.000297263 19 8 -0.000557525 -0.001894061 0.001709878 20 8 0.000595777 0.000668032 -0.000408059 21 6 -0.001271728 0.000111299 0.001703190 22 1 -0.000012172 0.000073655 0.000002161 23 1 -0.000525249 0.000218738 -0.000037459 ------------------------------------------------------------------- Cartesian Forces: Max 0.004590344 RMS 0.001140440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005236274 RMS 0.000683813 Search for a local minimum. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 33 35 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 0 -1 1 0 0 -1 -1 1 ITU= 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00015 0.00029 0.00247 0.00556 0.00612 Eigenvalues --- 0.00974 0.01045 0.01172 0.01559 0.01779 Eigenvalues --- 0.01786 0.01991 0.02089 0.02261 0.02518 Eigenvalues --- 0.02552 0.03157 0.03559 0.04075 0.04730 Eigenvalues --- 0.05085 0.05345 0.05483 0.06033 0.07197 Eigenvalues --- 0.07697 0.07870 0.08460 0.08590 0.09113 Eigenvalues --- 0.11590 0.12372 0.15059 0.16025 0.16138 Eigenvalues --- 0.17809 0.19431 0.20225 0.21530 0.23069 Eigenvalues --- 0.27430 0.30099 0.31014 0.31660 0.31881 Eigenvalues --- 0.32296 0.32496 0.32618 0.33267 0.33815 Eigenvalues --- 0.34236 0.34740 0.35013 0.35274 0.35411 Eigenvalues --- 0.36642 0.36854 0.41302 0.42744 0.53451 Eigenvalues --- 0.56390 0.61551 0.75993 RFO step: Lambda=-2.91158783D-04 EMin= 1.51326569D-04 Quartic linear search produced a step of -0.00246. Maximum step size ( 0.184) exceeded in Quadratic search. -- Step size scaled by 0.714 Iteration 1 RMS(Cart)= 0.02033722 RMS(Int)= 0.00006702 Iteration 2 RMS(Cart)= 0.00009047 RMS(Int)= 0.00002931 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53588 0.00001 0.00000 0.00025 0.00022 2.53610 R2 2.76235 0.00106 -0.00001 0.00302 0.00296 2.76530 R3 2.05277 0.00051 0.00000 0.00144 0.00143 2.05419 R4 2.83915 -0.00167 -0.00001 -0.00005 -0.00008 2.83907 R5 2.05632 -0.00033 0.00000 -0.00104 -0.00103 2.05529 R6 2.54436 -0.00524 -0.00001 -0.00487 -0.00490 2.53946 R7 2.84014 -0.00117 0.00000 -0.00329 -0.00330 2.83684 R8 2.05621 -0.00064 0.00000 -0.00049 -0.00049 2.05573 R9 2.06454 -0.00197 -0.00001 -0.00614 -0.00619 2.05834 R10 5.66085 -0.00023 -0.00023 0.03928 0.03906 5.69991 R11 4.82712 0.00076 0.00039 0.04649 0.04688 4.87399 R12 2.09868 0.00022 0.00000 0.00019 0.00019 2.09887 R13 2.09770 -0.00053 -0.00001 -0.00074 -0.00075 2.09695 R14 2.91070 0.00014 0.00001 -0.00011 -0.00007 2.91063 R15 6.52771 0.00014 -0.00107 0.12137 0.12031 6.64802 R16 2.09512 -0.00072 0.00000 -0.00209 -0.00209 2.09303 R17 2.10435 -0.00038 -0.00001 -0.00027 -0.00028 2.10406 R18 7.64894 -0.00057 -0.00191 0.11801 0.11610 7.76504 R19 2.01286 0.00123 0.00000 0.00390 0.00390 2.01676 R20 2.53955 0.00237 0.00000 0.00139 0.00137 2.54091 R21 2.64647 0.00227 0.00001 0.00443 0.00444 2.65091 R22 2.01555 0.00051 0.00000 0.00084 0.00084 2.01639 R23 2.65379 0.00045 0.00000 -0.00096 -0.00093 2.65285 R24 2.75240 0.00112 0.00000 0.00347 0.00348 2.75588 R25 2.75217 0.00138 0.00000 0.00101 0.00104 2.75320 R26 2.07283 0.00001 0.00000 -0.00014 -0.00014 2.07269 R27 2.07750 -0.00038 -0.00001 -0.00033 -0.00032 2.07718 A1 2.10881 -0.00018 0.00000 -0.00139 -0.00139 2.10742 A2 2.12857 0.00025 -0.00001 0.00172 0.00172 2.13029 A3 2.04581 -0.00007 0.00001 -0.00033 -0.00033 2.04547 A4 2.13839 -0.00074 0.00002 -0.00187 -0.00186 2.13653 A5 2.13008 0.00059 -0.00001 0.00160 0.00160 2.13168 A6 2.01432 0.00015 -0.00002 0.00033 0.00032 2.01464 A7 2.13502 -0.00009 0.00002 -0.00054 -0.00054 2.13448 A8 2.13250 -0.00014 -0.00001 0.00065 0.00062 2.13312 A9 2.01475 0.00024 -0.00001 0.00032 0.00030 2.01505 A10 2.10315 0.00072 0.00001 0.00241 0.00243 2.10558 A11 2.04619 -0.00048 0.00001 -0.00061 -0.00069 2.04550 A12 2.13383 -0.00025 -0.00002 -0.00177 -0.00174 2.13210 A13 1.64899 0.00045 -0.00007 0.01200 0.01187 1.66086 A14 1.90471 0.00117 -0.00030 0.01901 0.01864 1.92335 A15 1.89225 0.00000 0.00000 -0.00338 -0.00342 1.88883 A16 1.91692 -0.00021 -0.00002 0.00109 0.00107 1.91798 A17 1.98948 -0.00025 0.00003 0.00018 0.00021 1.98969 A18 1.83869 0.00016 0.00000 0.00223 0.00224 1.84093 A19 1.91963 -0.00002 -0.00001 -0.00317 -0.00316 1.91646 A20 1.90088 0.00035 -0.00001 0.00319 0.00318 1.90406 A21 2.21320 0.00028 -0.00006 0.01184 0.01177 2.22497 A22 1.98769 0.00048 0.00004 0.00190 0.00192 1.98961 A23 1.93365 -0.00023 -0.00004 -0.00616 -0.00623 1.92742 A24 1.87670 0.00001 0.00001 0.00236 0.00237 1.87907 A25 1.91095 -0.00019 0.00000 -0.00267 -0.00265 1.90830 A26 1.90854 -0.00017 -0.00002 0.00209 0.00207 1.91060 A27 1.84006 0.00007 0.00001 0.00280 0.00281 1.84286 A28 1.63762 0.00092 0.00036 0.01318 0.01354 1.65116 A29 2.38941 0.00018 0.00000 -0.00146 -0.00153 2.38788 A30 1.96257 0.00007 0.00000 0.00277 0.00281 1.96538 A31 1.93114 -0.00025 0.00000 -0.00122 -0.00122 1.92992 A32 1.85708 -0.00107 -0.00002 -0.01604 -0.01607 1.84101 A33 2.38539 -0.00002 0.00001 0.00007 0.00002 2.38541 A34 1.92989 -0.00021 0.00000 0.00069 0.00069 1.93058 A35 1.96790 0.00023 0.00000 -0.00076 -0.00071 1.96719 A36 1.70092 -0.00037 0.00006 -0.01096 -0.01093 1.68999 A37 1.85354 -0.00016 0.00000 0.00034 0.00035 1.85389 A38 1.85126 0.00052 0.00000 0.00225 0.00224 1.85350 A39 1.85559 0.00011 0.00001 -0.00139 -0.00141 1.85418 A40 1.89094 -0.00014 0.00001 0.00052 0.00051 1.89145 A41 1.88846 -0.00006 0.00001 0.00037 0.00043 1.88889 A42 1.89252 0.00028 0.00000 -0.00009 -0.00008 1.89244 A43 1.89140 -0.00038 0.00000 0.00039 0.00042 1.89183 A44 2.03691 0.00019 -0.00002 0.00004 -0.00003 2.03688 A45 0.90642 -0.00015 0.00000 -0.00776 -0.00773 0.89869 A46 2.29660 0.00047 -0.00008 0.00484 0.00474 2.30134 A47 2.19356 -0.00040 0.00004 -0.00465 -0.00451 2.18905 D1 0.00945 0.00000 -0.00001 0.00685 0.00685 0.01630 D2 3.11977 0.00006 -0.00001 0.00908 0.00906 3.12884 D3 -3.13104 0.00005 0.00000 0.00709 0.00712 -3.12393 D4 -0.02073 0.00012 -0.00001 0.00932 0.00933 -0.01139 D5 0.14274 0.00029 -0.00010 0.00274 0.00264 0.14538 D6 -3.00259 0.00033 -0.00015 0.01070 0.01057 -2.99202 D7 -2.99990 0.00023 -0.00011 0.00251 0.00239 -2.99751 D8 0.13795 0.00028 -0.00015 0.01047 0.01032 0.14827 D9 2.27214 0.00010 -0.00013 -0.00072 -0.00082 2.27132 D10 -0.86839 0.00015 -0.00013 -0.00049 -0.00056 -0.86895 D11 1.81475 -0.00012 0.00026 -0.01327 -0.01300 1.80175 D12 -2.46786 -0.00004 0.00025 -0.01189 -0.01165 -2.47951 D13 -0.32946 0.00008 0.00025 -0.00678 -0.00653 -0.33599 D14 -1.29750 -0.00019 0.00026 -0.01538 -0.01510 -1.31260 D15 0.70308 -0.00011 0.00026 -0.01401 -0.01375 0.68933 D16 2.84148 0.00000 0.00025 -0.00889 -0.00863 2.83285 D17 0.06086 -0.00021 -0.00005 -0.01148 -0.01154 0.04932 D18 -3.07680 -0.00025 -0.00001 -0.01985 -0.01987 -3.09668 D19 -3.12884 -0.00010 -0.00005 -0.00025 -0.00030 -3.12913 D20 0.01669 -0.00015 0.00000 -0.00862 -0.00863 0.00806 D21 -0.37789 -0.00006 0.00029 0.01005 0.01035 -0.36753 D22 -2.54117 0.00001 0.00030 0.01704 0.01732 -2.52385 D23 1.73964 0.00004 0.00030 0.01560 0.01591 1.75555 D24 2.80879 -0.00015 0.00029 -0.00048 -0.00019 2.80859 D25 0.64550 -0.00008 0.00029 0.00650 0.00677 0.65227 D26 -1.35687 -0.00005 0.00030 0.00506 0.00536 -1.35151 D27 0.95863 -0.00059 0.00014 -0.01545 -0.01533 0.94330 D28 -2.18677 -0.00054 0.00009 -0.00733 -0.00726 -2.19404 D29 0.90472 -0.00074 0.00012 -0.01035 -0.01015 0.89457 D30 -0.96611 0.00020 0.00001 0.00432 0.00439 -0.96172 D31 -0.90857 -0.00024 -0.00011 0.00859 0.00848 -0.90008 D32 1.15779 0.00053 -0.00025 0.01431 0.01412 1.17192 D33 -0.54571 -0.00002 -0.00013 -0.00121 -0.00136 -0.54706 D34 -2.59698 0.00014 -0.00010 -0.00200 -0.00210 -2.59907 D35 1.64024 -0.00035 -0.00009 -0.00539 -0.00549 1.63476 D36 0.48569 0.00026 -0.00037 -0.00051 -0.00088 0.48481 D37 2.66118 0.00016 -0.00040 -0.00933 -0.00974 2.65144 D38 -1.61404 0.00004 -0.00040 -0.00630 -0.00671 -1.62074 D39 -1.64350 0.00044 -0.00039 0.00615 0.00578 -1.63771 D40 0.53199 0.00034 -0.00041 -0.00266 -0.00307 0.52892 D41 2.53995 0.00023 -0.00041 0.00037 -0.00004 2.53992 D42 2.63285 0.00007 -0.00039 0.00343 0.00306 2.63591 D43 -1.47484 -0.00003 -0.00041 -0.00539 -0.00580 -1.48064 D44 0.53312 -0.00014 -0.00041 -0.00236 -0.00277 0.53035 D45 -0.75066 -0.00057 0.00013 0.00699 0.00710 -0.74357 D46 0.73894 -0.00009 0.00004 -0.00127 -0.00122 0.73772 D47 -1.46765 -0.00040 0.00002 0.00268 0.00268 -1.46497 D48 2.76416 -0.00015 0.00003 0.00003 0.00006 2.76421 D49 0.40750 -0.00057 0.00008 -0.00184 -0.00173 0.40577 D50 1.26064 0.00046 -0.00008 0.01760 0.01746 1.27810 D51 -1.86615 0.00067 -0.00006 0.00887 0.00874 -1.85741 D52 0.01745 -0.00004 -0.00001 -0.00370 -0.00371 0.01374 D53 -3.12495 0.00000 -0.00001 -0.00676 -0.00677 -3.13173 D54 -3.13876 -0.00025 -0.00003 0.00494 0.00491 -3.13384 D55 0.00202 -0.00021 -0.00002 0.00188 0.00185 0.00387 D56 3.08190 0.00009 0.00006 0.00963 0.00972 3.09162 D57 -0.04888 0.00024 0.00007 0.00327 0.00336 -0.04553 D58 -1.13548 -0.00033 -0.00001 -0.01906 -0.01898 -1.15447 D59 2.00693 -0.00036 -0.00001 -0.01596 -0.01587 1.99106 D60 0.04569 0.00009 -0.00003 -0.00615 -0.00618 0.03951 D61 -3.09650 0.00012 -0.00003 -0.00842 -0.00846 -3.10497 D62 0.07448 -0.00019 -0.00009 -0.00694 -0.00703 0.06745 D63 2.10553 0.00013 -0.00008 -0.00750 -0.00760 2.09793 D64 -1.95405 0.00023 -0.00010 -0.00686 -0.00701 -1.96106 D65 -0.07323 0.00003 0.00008 0.00791 0.00799 -0.06524 D66 -2.10321 0.00000 0.00006 0.00807 0.00816 -2.09505 D67 1.95332 -0.00017 0.00009 0.00782 0.00797 1.96129 D68 1.53870 0.00023 0.00004 -0.00545 -0.00537 1.53333 D69 0.35513 0.00051 0.00005 0.00650 0.00655 0.36168 D70 -0.46643 0.00033 0.00003 -0.00421 -0.00416 -0.47059 D71 -1.65000 0.00060 0.00004 0.00773 0.00776 -1.64224 D72 -2.60770 0.00012 0.00004 -0.00443 -0.00437 -2.61207 D73 2.49191 0.00040 0.00004 0.00751 0.00755 2.49947 Item Value Threshold Converged? Maximum Force 0.005236 0.000450 NO RMS Force 0.000684 0.000300 NO Maximum Displacement 0.085011 0.001800 NO RMS Displacement 0.020332 0.001200 NO Predicted change in Energy=-1.394179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998583 0.744359 1.440715 2 6 0 1.839074 1.420862 0.642586 3 6 0 1.644841 -1.407697 0.490635 4 6 0 0.837506 -0.703441 1.301863 5 1 0 0.411104 1.238040 2.210640 6 1 0 0.040483 -1.173110 1.876829 7 6 0 2.638134 0.750208 -0.438546 8 1 0 2.156215 0.971282 -1.414494 9 1 0 3.648913 1.204247 -0.497808 10 6 0 2.779715 -0.773035 -0.259594 11 1 0 2.901306 -1.249190 -1.252186 12 1 0 3.718493 -0.995744 0.296106 13 1 0 1.540749 -2.482570 0.359412 14 1 0 1.967574 2.498199 0.718265 15 6 0 -1.568514 -0.653777 -1.427919 16 1 0 -1.129135 -1.413452 -2.035209 17 6 0 -1.628994 0.689454 -1.429035 18 1 0 -1.266948 1.482250 -2.044619 19 8 0 -2.266921 -1.177831 -0.329989 20 8 0 -2.367905 1.151847 -0.328607 21 6 0 -2.745179 -0.031100 0.433598 22 1 0 -3.839966 -0.079019 0.480110 23 1 0 -2.210417 -0.010200 1.393717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342047 0.000000 3 C 2.439600 2.839289 0.000000 4 C 1.463335 2.439353 1.343822 0.000000 5 H 1.087032 2.128689 3.388282 2.185645 0.000000 6 H 2.187427 3.389244 2.133197 1.089229 2.462202 7 C 2.493949 1.502371 2.550796 2.895579 3.495115 8 H 3.089308 2.129384 3.090399 3.452866 4.032142 9 H 3.315663 2.150102 3.437379 3.844749 4.221403 10 C 2.892399 2.551846 1.501193 2.493024 3.969484 11 H 3.853091 3.442045 2.154357 3.328705 4.937468 12 H 3.425785 3.080949 2.123106 3.065465 4.426518 13 H 3.446191 3.925043 1.087844 2.132619 4.306517 14 H 2.129984 1.087610 3.925812 3.445017 2.497556 15 C 4.095588 4.494750 3.817709 3.639109 4.553787 16 H 4.611441 4.900427 3.751649 3.938001 5.237364 17 C 3.891355 4.105370 4.336032 3.934665 4.208347 18 H 4.221927 4.107579 4.822637 4.517180 4.580690 19 O 4.182550 4.955633 4.003517 3.539133 4.411695 20 O 3.824890 4.325997 4.829550 4.046626 3.765381 21 C 3.953653 4.813236 4.601147 3.747207 3.838061 22 H 5.001227 5.876013 5.643457 4.789982 4.775036 23 H 3.296854 4.360104 4.198996 3.127116 3.016262 6 7 8 9 10 6 H 0.000000 7 C 3.975915 0.000000 8 H 4.461787 1.110673 0.000000 9 H 4.930669 1.109657 1.767125 0.000000 10 C 3.496821 1.540240 2.182931 2.172992 0.000000 11 H 4.240381 2.174595 2.347765 2.673454 1.107585 12 H 4.007231 2.180651 3.039088 2.339893 1.113421 13 H 2.503605 3.505972 3.931238 4.332643 2.200162 14 H 4.305167 2.200758 2.629776 2.445414 3.509524 15 C 3.712134 4.543778 4.063817 5.615951 4.504032 16 H 4.090209 4.628507 4.106796 5.660892 4.340743 17 C 4.145484 4.380997 3.795715 5.384097 4.789904 18 H 4.913051 4.285443 3.517981 5.160969 4.964686 19 O 3.192833 5.271497 5.035769 6.379620 5.063334 20 O 4.008703 5.023327 4.656116 6.019424 5.496173 21 C 3.338715 5.509186 5.333280 6.578602 5.617423 22 H 4.266819 6.595249 6.375488 7.660705 6.696939 23 H 2.579207 5.238687 5.283638 6.275706 5.311946 11 12 13 14 15 11 H 0.000000 12 H 1.768965 0.000000 13 H 2.443274 2.637656 0.000000 14 H 4.335604 3.930849 5.011888 0.000000 15 C 4.512726 5.571504 4.025737 5.200479 0.000000 16 H 4.109083 5.395277 3.742393 5.698443 1.067221 17 C 4.930845 5.866142 4.827789 4.562649 1.344592 18 H 5.046093 6.039377 5.420546 4.373536 2.243629 19 O 5.250344 6.020825 4.083622 5.704646 1.402802 20 O 5.863664 6.484339 5.381443 4.658861 2.260042 21 C 6.017342 6.536704 4.938055 5.356158 2.288561 22 H 7.057967 7.616071 5.894380 6.358167 3.021657 23 H 5.887751 6.109666 4.610167 4.919747 2.964432 16 17 18 19 20 16 H 0.000000 17 C 2.244887 0.000000 18 H 2.898995 1.067027 0.000000 19 O 2.063455 2.258673 3.319026 0.000000 20 O 3.320813 1.403830 2.065422 2.331865 0.000000 21 C 3.258451 2.287896 3.258366 1.458351 1.456933 22 H 3.931430 3.020560 3.928388 2.082815 2.082310 23 H 3.859510 2.965720 3.865190 2.082719 2.083639 21 22 23 21 C 0.000000 22 H 1.096822 0.000000 23 H 1.099198 1.869450 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 1.211690 0.841969 1.217303 2 6 0 1.930170 1.432787 0.249929 3 6 0 1.694177 -1.394147 0.369575 4 6 0 1.020895 -0.608839 1.227388 5 1 0 0.748147 1.409629 2.020128 6 1 0 0.314009 -1.013005 1.950839 7 6 0 2.555653 0.658689 -0.875531 8 1 0 1.936548 0.807487 -1.785565 9 1 0 3.550004 1.085865 -1.120735 10 6 0 2.710560 -0.846938 -0.590169 11 1 0 2.680580 -1.406302 -1.545658 12 1 0 3.719409 -1.041463 -0.161113 13 1 0 1.563694 -2.473902 0.347061 14 1 0 2.076606 2.509893 0.213915 15 6 0 -1.761519 -0.738030 -1.114535 16 1 0 -1.422441 -1.554220 -1.712717 17 6 0 -1.811311 0.601400 -1.221187 18 1 0 -1.538167 1.332857 -1.948448 19 8 0 -2.294035 -1.154885 0.114495 20 8 0 -2.376036 1.168398 -0.067784 21 6 0 -2.645541 0.060715 0.839442 22 1 0 -3.721779 0.038795 1.049798 23 1 0 -1.974677 0.150628 1.705520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8555910 0.6341528 0.6076425 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 351.9778064581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002439 -0.002073 0.000164 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.569376516078E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 0.9985 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 0.000406390 0.000069732 0.000051727 2 6 0.000516958 -0.000223509 -0.000605893 3 6 -0.001211636 0.000640809 0.001060166 4 6 0.001044323 -0.001654667 -0.001075262 5 1 -0.000294699 -0.000111517 0.000106752 6 1 0.000471988 0.000444812 -0.001019661 7 6 0.000622972 0.000978707 0.000442722 8 1 -0.000607393 -0.000217668 0.000076392 9 1 -0.000533554 -0.000082826 0.000175766 10 6 0.000259613 -0.000205064 0.000380391 11 1 -0.000354033 -0.000122562 0.000165849 12 1 -0.000350831 0.000227814 -0.000125182 13 1 0.000027243 0.000301891 0.000278188 14 1 0.000103742 -0.000125201 -0.000073398 15 6 0.000119873 -0.000690932 -0.000168782 16 1 0.000057458 -0.000150792 -0.000440716 17 6 -0.000087689 0.000849378 -0.000191066 18 1 0.000164177 0.000341671 -0.000125544 19 8 0.000059116 -0.000590746 0.000913806 20 8 0.000340452 0.000575773 -0.000086142 21 6 -0.000335026 -0.000432172 0.000479649 22 1 0.000032294 -0.000004383 -0.000053455 23 1 -0.000451738 0.000181454 -0.000166308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001654667 RMS 0.000505353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002279506 RMS 0.000296622 Search for a local minimum. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 DE= -1.47D-04 DEPred=-1.39D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 3.1012D-01 5.9108D-01 Trust test= 1.05D+00 RLast= 1.97D-01 DXMaxT set to 3.10D-01 ITU= 1 0 -1 0 0 0 0 0 0 0 0 0 1 0 -1 1 0 0 -1 -1 ITU= 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00033 0.00252 0.00520 0.00617 Eigenvalues --- 0.00977 0.01033 0.01124 0.01571 0.01775 Eigenvalues --- 0.01788 0.01963 0.02150 0.02270 0.02470 Eigenvalues --- 0.02551 0.03151 0.03568 0.04121 0.04747 Eigenvalues --- 0.05081 0.05267 0.05445 0.06062 0.07209 Eigenvalues --- 0.07614 0.07869 0.08082 0.08663 0.09109 Eigenvalues --- 0.11608 0.12382 0.15027 0.16044 0.16140 Eigenvalues --- 0.17816 0.19438 0.20141 0.21479 0.23066 Eigenvalues --- 0.27306 0.29635 0.30901 0.31632 0.31891 Eigenvalues --- 0.32444 0.32541 0.32683 0.33220 0.33862 Eigenvalues --- 0.34209 0.34694 0.35017 0.35273 0.35449 Eigenvalues --- 0.36532 0.36864 0.41195 0.42541 0.53589 Eigenvalues --- 0.57166 0.62567 0.71613 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 RFO step: Lambda=-2.69916866D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.70752 -0.70752 Maximum step size ( 0.310) exceeded in Quadratic search. -- Step size scaled by 0.360 Iteration 1 RMS(Cart)= 0.03001612 RMS(Int)= 0.00412196 Iteration 2 RMS(Cart)= 0.00409141 RMS(Int)= 0.00019730 Iteration 3 RMS(Cart)= 0.00000674 RMS(Int)= 0.00019723 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53610 -0.00003 0.00006 0.00026 0.00023 2.53634 R2 2.76530 0.00021 0.00075 0.00099 0.00168 2.76698 R3 2.05419 0.00021 0.00036 0.00011 0.00037 2.05456 R4 2.83907 -0.00112 -0.00002 0.00069 0.00060 2.83967 R5 2.05529 -0.00012 -0.00026 -0.00051 -0.00078 2.05451 R6 2.53946 -0.00228 -0.00125 0.00056 -0.00033 2.53912 R7 2.83684 -0.00016 -0.00084 0.00044 -0.00003 2.83681 R8 2.05573 -0.00033 -0.00012 -0.00018 -0.00030 2.05543 R9 2.05834 -0.00071 -0.00158 -0.00098 -0.00225 2.05609 R10 5.69991 -0.00007 0.00996 -0.01691 -0.00691 5.69300 R11 4.87399 0.00022 0.01195 -0.09146 -0.07924 4.79476 R12 2.09887 0.00019 0.00005 0.00017 0.00028 2.09915 R13 2.09695 -0.00053 -0.00019 -0.00078 -0.00097 2.09598 R14 2.91063 0.00021 -0.00002 -0.00068 -0.00070 2.90994 R15 6.64802 -0.00002 0.03067 0.11156 0.14229 6.79031 R16 2.09303 -0.00006 -0.00053 -0.00099 -0.00141 2.09162 R17 2.10406 -0.00040 -0.00007 0.00018 0.00011 2.10417 R18 7.76504 -0.00012 0.02960 0.22306 0.25231 8.01735 R19 2.01676 0.00028 0.00099 0.00057 0.00135 2.01811 R20 2.54091 0.00113 0.00035 -0.00001 0.00029 2.54120 R21 2.65091 0.00067 0.00113 0.00052 0.00140 2.65231 R22 2.01639 0.00033 0.00021 0.00012 0.00032 2.01671 R23 2.65285 0.00012 -0.00024 -0.00036 -0.00057 2.65228 R24 2.75588 0.00013 0.00089 0.00034 0.00105 2.75693 R25 2.75320 0.00072 0.00026 -0.00045 -0.00013 2.75307 R26 2.07269 -0.00003 -0.00004 -0.00016 -0.00020 2.07250 R27 2.07718 -0.00046 -0.00008 -0.00049 -0.00049 2.07669 A1 2.10742 0.00001 -0.00035 -0.00139 -0.00171 2.10572 A2 2.13029 0.00010 0.00044 0.00011 0.00082 2.13111 A3 2.04547 -0.00012 -0.00008 0.00128 0.00089 2.04636 A4 2.13653 -0.00024 -0.00047 -0.00328 -0.00394 2.13259 A5 2.13168 0.00025 0.00041 0.00138 0.00189 2.13356 A6 2.01464 -0.00001 0.00008 0.00181 0.00199 2.01663 A7 2.13448 -0.00008 -0.00014 -0.00353 -0.00391 2.13057 A8 2.13312 -0.00012 0.00016 0.00134 0.00161 2.13473 A9 2.01505 0.00020 0.00008 0.00205 0.00224 2.01729 A10 2.10558 0.00028 0.00062 -0.00096 -0.00049 2.10510 A11 2.04550 -0.00017 -0.00018 0.00091 0.00015 2.04565 A12 2.13210 -0.00011 -0.00044 0.00007 0.00034 2.13244 A13 1.66086 0.00029 0.00303 0.01180 0.01449 1.67535 A14 1.92335 0.00055 0.00475 0.04059 0.04539 1.96874 A15 1.88883 -0.00003 -0.00087 -0.00190 -0.00271 1.88612 A16 1.91798 -0.00009 0.00027 0.00412 0.00440 1.92238 A17 1.98969 -0.00011 0.00005 -0.00638 -0.00661 1.98308 A18 1.84093 0.00014 0.00057 0.00202 0.00254 1.84347 A19 1.91646 -0.00002 -0.00081 0.00073 0.00006 1.91652 A20 1.90406 0.00013 0.00081 0.00203 0.00296 1.90702 A21 2.22497 0.00016 0.00300 0.00778 0.01067 2.23564 A22 1.98961 0.00010 0.00049 -0.00587 -0.00578 1.98383 A23 1.92742 -0.00022 -0.00159 0.00323 0.00195 1.92937 A24 1.87907 0.00012 0.00060 -0.00032 0.00042 1.87949 A25 1.90830 0.00010 -0.00068 0.00187 0.00131 1.90961 A26 1.91060 -0.00017 0.00053 0.00052 0.00108 1.91168 A27 1.84286 0.00007 0.00072 0.00103 0.00156 1.84442 A28 1.65116 0.00023 0.00345 -0.04609 -0.04238 1.60878 A29 2.38788 -0.00002 -0.00039 -0.00037 -0.00064 2.38723 A30 1.96538 -0.00001 0.00072 0.00054 0.00103 1.96641 A31 1.92992 0.00004 -0.00031 -0.00017 -0.00039 1.92953 A32 1.84101 -0.00027 -0.00410 -0.00185 -0.00653 1.83448 A33 2.38541 0.00011 0.00000 -0.00006 -0.00022 2.38519 A34 1.93058 -0.00016 0.00018 0.00022 0.00035 1.93093 A35 1.96719 0.00005 -0.00018 -0.00016 -0.00014 1.96705 A36 1.68999 -0.00014 -0.00279 -0.01521 -0.01819 1.67179 A37 1.85389 -0.00015 0.00009 -0.00008 -0.00003 1.85386 A38 1.85350 0.00004 0.00057 0.00025 0.00069 1.85419 A39 1.85418 0.00025 -0.00036 0.00015 -0.00014 1.85403 A40 1.89145 -0.00004 0.00013 0.00062 0.00058 1.89203 A41 1.88889 -0.00019 0.00011 -0.00155 -0.00128 1.88761 A42 1.89244 0.00008 -0.00002 0.00091 0.00098 1.89342 A43 1.89183 -0.00019 0.00011 0.00006 0.00002 1.89185 A44 2.03688 0.00012 -0.00001 -0.00016 -0.00017 2.03671 A45 0.89869 -0.00012 -0.00197 0.00895 0.00662 0.90531 A46 2.30134 0.00018 0.00121 -0.00298 -0.00137 2.29997 A47 2.18905 -0.00017 -0.00115 -0.01863 -0.01946 2.16959 D1 0.01630 -0.00001 0.00175 0.00443 0.00613 0.02243 D2 3.12884 -0.00006 0.00231 0.00102 0.00335 3.13218 D3 -3.12393 0.00007 0.00181 0.00366 0.00544 -3.11848 D4 -0.01139 0.00002 0.00238 0.00025 0.00266 -0.00873 D5 0.14538 0.00020 0.00067 0.01770 0.01838 0.16377 D6 -2.99202 0.00015 0.00270 0.01331 0.01591 -2.97611 D7 -2.99751 0.00012 0.00061 0.01843 0.01904 -2.97847 D8 0.14827 0.00007 0.00263 0.01404 0.01657 0.16484 D9 2.27132 0.00004 -0.00021 0.02930 0.02909 2.30041 D10 -0.86895 0.00012 -0.00014 0.02856 0.02843 -0.84052 D11 1.80175 -0.00015 -0.00331 -0.04273 -0.04593 1.75582 D12 -2.47951 -0.00005 -0.00297 -0.03920 -0.04208 -2.52158 D13 -0.33599 -0.00003 -0.00167 -0.03798 -0.03961 -0.37560 D14 -1.31260 -0.00011 -0.00385 -0.03953 -0.04332 -1.35592 D15 0.68933 -0.00001 -0.00351 -0.03600 -0.03948 0.64986 D16 2.83285 0.00001 -0.00220 -0.03478 -0.03701 2.79584 D17 0.04932 -0.00016 -0.00294 -0.00209 -0.00499 0.04432 D18 -3.09668 -0.00010 -0.00507 0.00252 -0.00240 -3.09907 D19 -3.12913 -0.00017 -0.00008 -0.00683 -0.00695 -3.13609 D20 0.00806 -0.00012 -0.00220 -0.00222 -0.00436 0.00370 D21 -0.36753 0.00002 0.00264 -0.03189 -0.02925 -0.39679 D22 -2.52385 -0.00001 0.00442 -0.03253 -0.02821 -2.55207 D23 1.75555 -0.00005 0.00406 -0.03526 -0.03132 1.72423 D24 2.80859 0.00005 -0.00005 -0.02744 -0.02742 2.78118 D25 0.65227 0.00001 0.00173 -0.02808 -0.02638 0.62590 D26 -1.35151 -0.00002 0.00137 -0.03082 -0.02948 -1.38099 D27 0.94330 -0.00021 -0.00391 -0.02844 -0.03291 0.91039 D28 -2.19404 -0.00027 -0.00185 -0.03290 -0.03542 -2.22945 D29 0.89457 -0.00028 -0.00259 -0.02683 -0.02965 0.86492 D30 -0.96172 0.00015 0.00112 -0.00764 -0.00674 -0.96847 D31 -0.90008 -0.00007 0.00216 0.02227 0.02460 -0.87548 D32 1.17192 0.00022 0.00360 0.03130 0.03523 1.20714 D33 -0.54706 0.00005 -0.00035 0.02626 0.02591 -0.52115 D34 -2.59907 0.00009 -0.00053 0.02137 0.02082 -2.57825 D35 1.63476 -0.00012 -0.00140 0.01751 0.01592 1.65067 D36 0.48481 0.00013 -0.00023 0.04939 0.04919 0.53401 D37 2.65144 -0.00001 -0.00248 0.05083 0.04857 2.70002 D38 -1.62074 0.00003 -0.00171 0.05339 0.05177 -1.56898 D39 -1.63771 0.00026 0.00147 0.05575 0.05723 -1.58049 D40 0.52892 0.00012 -0.00078 0.05719 0.05660 0.58552 D41 2.53992 0.00016 -0.00001 0.05975 0.05980 2.59972 D42 2.63591 0.00003 0.00078 0.05180 0.05249 2.68840 D43 -1.48064 -0.00011 -0.00148 0.05323 0.05187 -1.42878 D44 0.53035 -0.00006 -0.00071 0.05579 0.05506 0.58542 D45 -0.74357 -0.00014 0.00181 -0.02723 -0.02579 -0.76935 D46 0.73772 -0.00009 -0.00031 -0.00255 -0.00317 0.73455 D47 -1.46497 -0.00014 0.00068 0.00133 0.00192 -1.46305 D48 2.76421 -0.00003 0.00001 -0.00077 -0.00085 2.76336 D49 0.40577 -0.00023 -0.00044 -0.02123 -0.02177 0.38401 D50 1.27810 0.00011 0.00445 0.02027 0.02496 1.30306 D51 -1.85741 0.00022 0.00223 0.02136 0.02398 -1.83343 D52 0.01374 -0.00005 -0.00095 0.00086 -0.00006 0.01368 D53 -3.13173 0.00000 -0.00173 0.00028 -0.00142 -3.13314 D54 -3.13384 -0.00015 0.00125 -0.00021 0.00091 -3.13294 D55 0.00387 -0.00010 0.00047 -0.00079 -0.00045 0.00342 D56 3.09162 0.00012 0.00248 0.00262 0.00505 3.09667 D57 -0.04553 0.00019 0.00086 0.00342 0.00434 -0.04119 D58 -1.15447 -0.00007 -0.00484 -0.00023 -0.00524 -1.15971 D59 1.99106 -0.00012 -0.00405 0.00035 -0.00386 1.98719 D60 0.03951 -0.00004 -0.00158 -0.00216 -0.00361 0.03590 D61 -3.10497 -0.00001 -0.00216 -0.00259 -0.00462 -3.10959 D62 0.06745 -0.00020 -0.00179 -0.00458 -0.00635 0.06110 D63 2.09793 -0.00001 -0.00194 -0.00315 -0.00500 2.09293 D64 -1.96106 -0.00001 -0.00179 -0.00397 -0.00568 -1.96674 D65 -0.06524 0.00013 0.00204 0.00412 0.00607 -0.05917 D66 -2.09505 0.00001 0.00208 0.00288 0.00499 -2.09005 D67 1.96129 -0.00005 0.00203 0.00243 0.00453 1.96582 D68 1.53333 0.00005 -0.00137 -0.00402 -0.00528 1.52805 D69 0.36168 0.00026 0.00167 -0.00284 -0.00083 0.36086 D70 -0.47059 -0.00004 -0.00106 -0.00342 -0.00446 -0.47505 D71 -1.64224 0.00017 0.00198 -0.00224 -0.00001 -1.64225 D72 -2.61207 -0.00007 -0.00111 -0.00456 -0.00566 -2.61773 D73 2.49947 0.00014 0.00193 -0.00338 -0.00121 2.49826 Item Value Threshold Converged? Maximum Force 0.002280 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.164582 0.001800 NO RMS Displacement 0.032069 0.001200 NO Predicted change in Energy=-8.166462D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.003823 0.746395 1.420401 2 6 0 1.865326 1.419928 0.642205 3 6 0 1.654972 -1.406242 0.474226 4 6 0 0.828975 -0.698843 1.263339 5 1 0 0.410043 1.239324 2.186241 6 1 0 0.008994 -1.162780 1.807600 7 6 0 2.665469 0.745579 -0.436267 8 1 0 2.170252 0.947430 -1.409891 9 1 0 3.671084 1.207452 -0.511210 10 6 0 2.817838 -0.773231 -0.233281 11 1 0 2.988399 -1.259982 -1.212605 12 1 0 3.732192 -0.978552 0.368079 13 1 0 1.547373 -2.479432 0.333716 14 1 0 2.009260 2.493921 0.730664 15 6 0 -1.603203 -0.650102 -1.429840 16 1 0 -1.168986 -1.406746 -2.045825 17 6 0 -1.671452 0.692913 -1.428725 18 1 0 -1.324001 1.488270 -2.049685 19 8 0 -2.281925 -1.178923 -0.320960 20 8 0 -2.396116 1.150404 -0.317216 21 6 0 -2.759996 -0.034853 0.447775 22 1 0 -3.853845 -0.089173 0.505513 23 1 0 -2.215763 -0.012175 1.402215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342171 0.000000 3 C 2.439896 2.838962 0.000000 4 C 1.464225 2.439062 1.343646 0.000000 5 H 1.087228 2.129440 3.388195 2.187177 0.000000 6 H 2.187363 3.387402 2.132230 1.088038 2.464612 7 C 2.491643 1.502690 2.545671 2.889244 3.494035 8 H 3.067820 2.127753 3.058624 3.414000 4.014437 9 H 3.325353 2.153200 3.444879 3.854940 4.232215 10 C 2.886967 2.546311 1.501175 2.490177 3.962568 11 H 3.859638 3.447249 2.155184 3.332910 4.944351 12 H 3.395117 3.051727 2.123448 3.050966 4.388777 13 H 3.447070 3.924445 1.087684 2.133259 4.307495 14 H 2.130842 1.087200 3.924609 3.445368 2.500043 15 C 4.107391 4.539724 3.848756 3.629199 4.549630 16 H 4.622968 4.941927 3.784890 3.929827 5.235016 17 C 3.908641 4.162464 4.369527 3.928909 4.207037 18 H 4.243894 4.174057 4.860309 4.516071 4.583879 19 O 4.187521 4.988127 4.022829 3.523944 4.402348 20 O 3.839547 4.376417 4.855320 4.039689 3.761613 21 C 3.965184 4.852608 4.623132 3.739886 3.833398 22 H 5.013196 5.916502 5.664161 4.782761 4.771843 23 H 3.307793 4.391336 4.217485 3.124297 3.012607 6 7 8 9 10 6 H 0.000000 7 C 3.966565 0.000000 8 H 4.413192 1.110822 0.000000 9 H 4.940220 1.109145 1.768541 0.000000 10 C 3.493787 1.539872 2.182762 2.174484 0.000000 11 H 4.243576 2.174686 2.362404 2.654476 1.106839 12 H 3.996043 2.181169 3.051268 2.357010 1.113478 13 H 2.504500 3.499102 3.895064 4.337875 2.201519 14 H 4.304918 2.202054 2.645663 2.441088 3.501039 15 C 3.652813 4.599639 4.097739 5.666788 4.581760 16 H 4.036836 4.682545 4.134860 5.710985 4.425090 17 C 4.091613 4.449341 3.850172 5.445115 4.871590 18 H 4.866579 4.366987 3.593278 5.234179 5.056534 19 O 3.127194 5.309776 5.052626 6.416331 5.116626 20 O 3.956036 5.079144 4.699665 6.070568 5.558123 21 C 3.284609 5.552142 5.359398 6.619801 5.667563 22 H 4.215399 6.639671 6.405706 7.703215 6.747230 23 H 2.537278 5.270735 5.297727 6.309014 5.347074 11 12 13 14 15 11 H 0.000000 12 H 1.769461 0.000000 13 H 2.440230 2.650897 0.000000 14 H 4.338986 3.893332 5.010504 0.000000 15 C 4.637020 5.639755 4.047557 5.253813 0.000000 16 H 4.242599 5.480131 3.767158 5.746768 1.067938 17 C 5.057145 5.934784 4.850856 4.631872 1.344748 18 H 5.181736 6.123388 5.446839 4.455592 2.243835 19 O 5.345832 6.056775 4.096761 5.745431 1.403543 20 O 5.966966 6.523668 5.399123 4.723392 2.260191 21 C 6.107524 6.560901 4.954030 5.405602 2.289572 22 H 7.151156 7.639230 5.908977 6.410856 3.020865 23 H 5.956309 6.114041 4.624959 4.958056 2.966938 16 17 18 19 20 16 H 0.000000 17 C 2.245406 0.000000 18 H 2.899166 1.067196 0.000000 19 O 2.065356 2.259113 3.319643 0.000000 20 O 3.321589 1.403527 2.065196 2.332128 0.000000 21 C 3.260589 2.288192 3.258725 1.458904 1.456864 22 H 3.931131 3.019234 3.926510 2.083638 2.082885 23 H 3.863878 2.967768 3.868099 2.082069 2.083402 21 22 23 21 C 0.000000 22 H 1.096718 0.000000 23 H 1.098936 1.869041 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 1.212942 0.847927 1.196379 2 6 0 1.958052 1.432950 0.245600 3 6 0 1.704403 -1.392192 0.363658 4 6 0 1.006383 -0.601655 1.196247 5 1 0 0.739723 1.418094 1.992016 6 1 0 0.270146 -0.999290 1.891709 7 6 0 2.588945 0.650486 -0.871450 8 1 0 1.959828 0.776236 -1.778271 9 1 0 3.576634 1.083435 -1.130736 10 6 0 2.757613 -0.847464 -0.556965 11 1 0 2.781275 -1.421578 -1.502970 12 1 0 3.747667 -1.017845 -0.076759 13 1 0 1.569575 -2.471154 0.336839 14 1 0 2.121322 2.507409 0.215843 15 6 0 -1.788843 -0.739716 -1.114323 16 1 0 -1.453848 -1.556140 -1.715756 17 6 0 -1.846118 0.599334 -1.223917 18 1 0 -1.586028 1.329942 -1.957042 19 8 0 -2.304244 -1.155345 0.123234 20 8 0 -2.399184 1.167181 -0.065661 21 6 0 -2.657657 0.061219 0.846749 22 1 0 -3.732074 0.034457 1.065157 23 1 0 -1.981123 0.156406 1.707505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8732672 0.6249153 0.5977313 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 351.4648267736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001938 0.000406 -0.000078 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.570168021504E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9985 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 0.000267808 -0.000113242 -0.000047630 2 6 0.000463005 -0.000134204 -0.000527745 3 6 -0.001120645 0.000429347 0.000995977 4 6 0.001202640 -0.001042809 -0.000771682 5 1 -0.000172660 -0.000260359 0.000012153 6 1 0.000043437 0.000211209 -0.000691990 7 6 0.000463421 0.000992579 0.000522651 8 1 -0.000379432 -0.000221229 -0.000081825 9 1 -0.000549532 -0.000170750 0.000213709 10 6 0.000472193 -0.000142184 0.000359320 11 1 -0.000260603 -0.000188711 -0.000088312 12 1 -0.000303351 0.000248163 -0.000227411 13 1 -0.000047064 0.000354684 0.000213573 14 1 0.000051394 -0.000055139 -0.000061759 15 6 -0.000040193 -0.000757387 0.000043591 16 1 -0.000110796 0.000066666 -0.000100042 17 6 -0.000078770 0.000533470 -0.000310104 18 1 0.000192098 0.000302697 -0.000075316 19 8 0.000157607 -0.000221284 0.000521495 20 8 0.000146963 0.000642992 0.000012787 21 6 0.000035915 -0.000733001 0.000241468 22 1 0.000011622 0.000011371 -0.000123193 23 1 -0.000445058 0.000247123 -0.000029715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001202640 RMS 0.000425326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001883145 RMS 0.000234890 Search for a local minimum. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 DE= -7.92D-05 DEPred=-8.17D-05 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 5.2156D-01 1.1575D+00 Trust test= 9.69D-01 RLast= 3.86D-01 DXMaxT set to 5.22D-01 ITU= 1 1 0 -1 0 0 0 0 0 0 0 0 0 1 0 -1 1 0 0 -1 ITU= -1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00013 0.00044 0.00251 0.00495 0.00620 Eigenvalues --- 0.00944 0.01029 0.01137 0.01574 0.01774 Eigenvalues --- 0.01790 0.01937 0.02122 0.02273 0.02460 Eigenvalues --- 0.02595 0.03149 0.03595 0.04107 0.04775 Eigenvalues --- 0.05081 0.05218 0.05456 0.06126 0.07148 Eigenvalues --- 0.07580 0.07811 0.07926 0.08697 0.09116 Eigenvalues --- 0.11674 0.12430 0.15045 0.16040 0.16161 Eigenvalues --- 0.17725 0.19483 0.19936 0.21481 0.23084 Eigenvalues --- 0.27119 0.29894 0.30920 0.31602 0.31877 Eigenvalues --- 0.32494 0.32595 0.33114 0.33151 0.33849 Eigenvalues --- 0.34227 0.34733 0.35018 0.35318 0.35693 Eigenvalues --- 0.36564 0.36922 0.41325 0.42436 0.53224 Eigenvalues --- 0.57917 0.61858 0.70021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 RFO step: Lambda=-1.71945323D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.04284 -0.61068 -0.43216 Maximum step size ( 0.522) exceeded in Quadratic search. -- Step size scaled by 0.894 Iteration 1 RMS(Cart)= 0.03596384 RMS(Int)= 0.01893900 Iteration 2 RMS(Cart)= 0.01966737 RMS(Int)= 0.00063444 Iteration 3 RMS(Cart)= 0.00039840 RMS(Int)= 0.00049994 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00049994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53634 0.00006 0.00030 0.00021 0.00023 2.53657 R2 2.76698 -0.00003 0.00271 -0.00163 0.00085 2.76783 R3 2.05456 0.00010 0.00090 -0.00047 0.00017 2.05473 R4 2.83967 -0.00091 0.00053 -0.00021 0.00010 2.83978 R5 2.05451 -0.00005 -0.00112 0.00002 -0.00110 2.05341 R6 2.53912 -0.00188 -0.00220 -0.00081 -0.00220 2.53693 R7 2.83681 0.00009 -0.00131 0.00135 0.00095 2.83775 R8 2.05543 -0.00037 -0.00047 -0.00094 -0.00141 2.05401 R9 2.05609 -0.00023 -0.00449 0.00114 -0.00271 2.05338 R10 5.69300 -0.00004 0.00865 0.06160 0.07038 5.76339 R11 4.79476 0.00011 -0.05574 0.05279 -0.00226 4.79250 R12 2.09915 0.00021 0.00034 0.00026 0.00080 2.09995 R13 2.09598 -0.00058 -0.00119 -0.00135 -0.00254 2.09344 R14 2.90994 0.00021 -0.00067 0.00008 -0.00052 2.90942 R15 6.79031 -0.00003 0.17909 0.10665 0.28598 7.07629 R16 2.09162 0.00015 -0.00212 0.00064 -0.00123 2.09040 R17 2.10417 -0.00042 -0.00001 -0.00072 -0.00073 2.10344 R18 8.01735 -0.00003 0.28000 0.13920 0.41828 8.43563 R19 2.01811 -0.00008 0.00277 -0.00136 0.00093 2.01904 R20 2.54120 0.00083 0.00080 -0.00003 0.00059 2.54180 R21 2.65231 0.00017 0.00302 -0.00108 0.00139 2.65370 R22 2.01671 0.00029 0.00062 0.00058 0.00116 2.01787 R23 2.65228 0.00015 -0.00089 0.00034 -0.00044 2.65185 R24 2.75693 -0.00011 0.00232 -0.00158 0.00037 2.75730 R25 2.75307 0.00064 0.00028 0.00046 0.00092 2.75399 R26 2.07250 -0.00002 -0.00024 0.00046 0.00022 2.07272 R27 2.07669 -0.00033 -0.00058 -0.00047 -0.00076 2.07593 A1 2.10572 0.00010 -0.00213 0.00025 -0.00177 2.10394 A2 2.13111 0.00006 0.00142 -0.00013 0.00190 2.13300 A3 2.04636 -0.00017 0.00070 -0.00012 -0.00012 2.04624 A4 2.13259 -0.00024 -0.00439 -0.00119 -0.00606 2.12653 A5 2.13356 0.00020 0.00237 0.00024 0.00286 2.13642 A6 2.01663 0.00004 0.00198 0.00095 0.00316 2.01979 A7 2.13057 -0.00003 -0.00386 -0.00055 -0.00500 2.12557 A8 2.13473 -0.00016 0.00174 -0.00067 0.00136 2.13609 A9 2.01729 0.00019 0.00220 0.00128 0.00377 2.02106 A10 2.10510 0.00020 0.00048 -0.00043 -0.00027 2.10483 A11 2.04565 -0.00010 -0.00013 0.00134 -0.00040 2.04525 A12 2.13244 -0.00010 -0.00035 -0.00092 0.00065 2.13309 A13 1.67535 0.00029 0.01809 0.00518 0.02227 1.69761 A14 1.96874 0.00040 0.04950 0.01287 0.06219 2.03093 A15 1.88612 0.00002 -0.00385 0.00109 -0.00277 1.88335 A16 1.92238 -0.00005 0.00452 0.00057 0.00514 1.92752 A17 1.98308 -0.00006 -0.00608 -0.00116 -0.00791 1.97517 A18 1.84347 0.00011 0.00323 0.00166 0.00476 1.84823 A19 1.91652 -0.00008 -0.00117 -0.00145 -0.00219 1.91433 A20 1.90702 0.00008 0.00398 -0.00049 0.00373 1.91075 A21 2.23564 0.00010 0.01449 0.00354 0.01778 2.25342 A22 1.98383 0.00000 -0.00465 -0.00263 -0.00822 1.97560 A23 1.92937 -0.00017 -0.00059 0.00030 0.00034 1.92971 A24 1.87949 0.00014 0.00131 0.00147 0.00314 1.88263 A25 1.90961 0.00013 0.00020 0.00152 0.00206 1.91166 A26 1.91168 -0.00016 0.00180 -0.00110 0.00074 1.91242 A27 1.84442 0.00006 0.00253 0.00064 0.00272 1.84714 A28 1.60878 0.00012 -0.03427 -0.01068 -0.04451 1.56427 A29 2.38723 -0.00007 -0.00119 0.00029 -0.00077 2.38647 A30 1.96641 -0.00007 0.00205 -0.00106 0.00061 1.96702 A31 1.92953 0.00014 -0.00083 0.00077 0.00016 1.92970 A32 1.83448 -0.00010 -0.01229 -0.00425 -0.01787 1.81661 A33 2.38519 0.00014 -0.00020 0.00130 0.00056 2.38575 A34 1.93093 -0.00018 0.00059 -0.00058 -0.00009 1.93084 A35 1.96705 0.00004 -0.00040 -0.00072 -0.00049 1.96657 A36 1.67179 -0.00007 -0.02118 -0.00678 -0.02837 1.64342 A37 1.85386 -0.00009 0.00011 -0.00002 0.00004 1.85390 A38 1.85419 -0.00011 0.00151 -0.00042 0.00077 1.85496 A39 1.85403 0.00025 -0.00068 0.00066 0.00004 1.85407 A40 1.89203 -0.00004 0.00074 0.00001 0.00025 1.89228 A41 1.88761 -0.00016 -0.00102 0.00028 -0.00006 1.88755 A42 1.89342 -0.00003 0.00088 -0.00105 0.00009 1.89351 A43 1.89185 -0.00012 0.00019 0.00113 0.00104 1.89289 A44 2.03671 0.00012 -0.00017 -0.00088 -0.00126 2.03545 A45 0.90531 -0.00013 0.00318 -0.01049 -0.00829 0.89702 A46 2.29997 0.00008 0.00055 0.00282 0.00428 2.30425 A47 2.16959 -0.00010 -0.01988 -0.00652 -0.02501 2.14458 D1 0.02243 0.00001 0.00836 -0.00321 0.00507 0.02751 D2 3.13218 -0.00004 0.00662 -0.00311 0.00358 3.13576 D3 -3.11848 0.00008 0.00782 -0.00469 0.00314 -3.11534 D4 -0.00873 0.00002 0.00608 -0.00458 0.00164 -0.00709 D5 0.16377 0.00013 0.01815 0.00651 0.02469 0.18846 D6 -2.97611 0.00015 0.01892 0.01033 0.02901 -2.94710 D7 -2.97847 0.00007 0.01867 0.00792 0.02653 -2.95194 D8 0.16484 0.00009 0.01943 0.01173 0.03085 0.19569 D9 2.30041 0.00000 0.02680 -0.00308 0.02374 2.32415 D10 -0.84052 0.00006 0.02628 -0.00451 0.02187 -0.81866 D11 1.75582 -0.00014 -0.04782 -0.00786 -0.05533 1.70050 D12 -2.52158 -0.00003 -0.04372 -0.00498 -0.04848 -2.57006 D13 -0.37560 -0.00001 -0.03944 -0.00602 -0.04542 -0.42103 D14 -1.35592 -0.00009 -0.04621 -0.00795 -0.05393 -1.40985 D15 0.64986 0.00002 -0.04210 -0.00507 -0.04708 0.60277 D16 2.79584 0.00004 -0.03783 -0.00611 -0.04403 2.75181 D17 0.04432 -0.00011 -0.00911 0.00027 -0.00877 0.03555 D18 -3.09907 -0.00013 -0.00991 -0.00374 -0.01331 -3.11239 D19 -3.13609 -0.00008 -0.00659 0.00235 -0.00436 -3.14044 D20 0.00370 -0.00010 -0.00739 -0.00165 -0.00889 -0.00519 D21 -0.39679 0.00005 -0.02327 -0.00898 -0.03220 -0.42898 D22 -2.55207 0.00001 -0.01961 -0.00928 -0.02912 -2.58119 D23 1.72423 -0.00005 -0.02305 -0.01102 -0.03432 1.68990 D24 2.78118 0.00003 -0.02563 -0.01090 -0.03631 2.74487 D25 0.62590 -0.00001 -0.02197 -0.01119 -0.03323 0.59266 D26 -1.38099 -0.00007 -0.02541 -0.01293 -0.03843 -1.41943 D27 0.91039 -0.00019 -0.03659 -0.00810 -0.04608 0.86431 D28 -2.22945 -0.00016 -0.03581 -0.00422 -0.04169 -2.27114 D29 0.86492 -0.00013 -0.03156 -0.00370 -0.03548 0.82943 D30 -0.96847 0.00016 -0.00459 0.01491 0.00987 -0.95859 D31 -0.87548 0.00002 0.02621 0.00608 0.03259 -0.84289 D32 1.20714 0.00014 0.03829 0.00959 0.04893 1.25608 D33 -0.52115 0.00006 0.02363 0.00666 0.03028 -0.49087 D34 -2.57825 0.00006 0.01859 0.00462 0.02321 -2.55504 D35 1.65067 -0.00005 0.01272 0.00501 0.01729 1.66796 D36 0.53401 0.00005 0.04551 0.01134 0.05693 0.59094 D37 2.70002 -0.00007 0.04151 0.01101 0.05304 2.75305 D38 -1.56898 -0.00001 0.04566 0.01201 0.05788 -1.51110 D39 -1.58049 0.00012 0.05557 0.01179 0.06741 -1.51307 D40 0.58552 0.00000 0.05157 0.01146 0.06352 0.64904 D41 2.59972 0.00006 0.05572 0.01246 0.06836 2.66808 D42 2.68840 0.00000 0.05010 0.01089 0.06081 2.74921 D43 -1.42878 -0.00013 0.04610 0.01056 0.05692 -1.37186 D44 0.58542 -0.00007 0.05025 0.01156 0.06176 0.64718 D45 -0.76935 -0.00009 -0.02129 -0.00379 -0.02608 -0.79543 D46 0.73455 -0.00011 -0.00343 -0.00028 -0.00449 0.73005 D47 -1.46305 -0.00009 0.00282 0.00178 0.00431 -1.45874 D48 2.76336 0.00000 -0.00077 0.00195 0.00090 2.76426 D49 0.38401 -0.00013 -0.02096 -0.00246 -0.02356 0.36044 D50 1.30306 0.00003 0.03000 0.00838 0.03878 1.34183 D51 -1.83343 0.00008 0.02572 0.00811 0.03453 -1.79890 D52 0.01368 -0.00006 -0.00149 -0.00060 -0.00208 0.01160 D53 -3.13314 -0.00001 -0.00394 -0.00134 -0.00536 -3.13850 D54 -3.13294 -0.00012 0.00274 -0.00034 0.00210 -3.13084 D55 0.00342 -0.00006 0.00029 -0.00108 -0.00117 0.00225 D56 3.09667 0.00009 0.00846 0.00457 0.01304 3.10972 D57 -0.04119 0.00013 0.00534 0.00438 0.00994 -0.03125 D58 -1.15971 -0.00003 -0.01222 -0.00616 -0.01872 -1.17843 D59 1.98719 -0.00009 -0.00973 -0.00541 -0.01540 1.97180 D60 0.03590 -0.00004 -0.00575 -0.00273 -0.00812 0.02778 D61 -3.10959 0.00000 -0.00758 -0.00327 -0.01055 -3.12014 D62 0.06110 -0.00014 -0.00863 -0.00583 -0.01444 0.04667 D63 2.09293 -0.00007 -0.00760 -0.00670 -0.01419 2.07873 D64 -1.96674 -0.00005 -0.00800 -0.00761 -0.01563 -1.98238 D65 -0.05917 0.00010 0.00874 0.00523 0.01375 -0.04542 D66 -2.09005 0.00004 0.00781 0.00539 0.01339 -2.07666 D67 1.96582 -0.00001 0.00730 0.00644 0.01421 1.98003 D68 1.52805 0.00000 -0.00700 -0.01345 -0.02010 1.50796 D69 0.36086 0.00021 0.00176 0.00453 0.00715 0.36800 D70 -0.47505 -0.00015 -0.00577 -0.01495 -0.02065 -0.49570 D71 -1.64225 0.00006 0.00299 0.00303 0.00659 -1.63566 D72 -2.61773 -0.00010 -0.00696 -0.01384 -0.02070 -2.63843 D73 2.49826 0.00011 0.00179 0.00414 0.00654 2.50480 Item Value Threshold Converged? Maximum Force 0.001883 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.224841 0.001800 NO RMS Displacement 0.051003 0.001200 NO Predicted change in Energy=-6.745328D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.031802 0.745857 1.404402 2 6 0 1.915165 1.418233 0.649858 3 6 0 1.690923 -1.405241 0.462278 4 6 0 0.843202 -0.695329 1.223628 5 1 0 0.431453 1.234450 2.168021 6 1 0 -0.006733 -1.151368 1.723976 7 6 0 2.716649 0.740852 -0.425791 8 1 0 2.204246 0.917124 -1.395963 9 1 0 3.714629 1.212499 -0.519655 10 6 0 2.883555 -0.772152 -0.194879 11 1 0 3.107380 -1.270561 -1.156726 12 1 0 3.768588 -0.954797 0.454989 13 1 0 1.577936 -2.475143 0.307440 14 1 0 2.075477 2.487836 0.754666 15 6 0 -1.680084 -0.647749 -1.442833 16 1 0 -1.259964 -1.403214 -2.070775 17 6 0 -1.756955 0.695114 -1.443320 18 1 0 -1.432940 1.491745 -2.076260 19 8 0 -2.325433 -1.178335 -0.314119 20 8 0 -2.455455 1.150750 -0.314723 21 6 0 -2.802124 -0.035479 0.457647 22 1 0 -3.894906 -0.097004 0.529011 23 1 0 -2.247699 -0.007506 1.405597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342295 0.000000 3 C 2.439111 2.838570 0.000000 4 C 1.464673 2.438332 1.342483 0.000000 5 H 1.087316 2.130726 3.385822 2.187570 0.000000 6 H 2.186355 3.383825 2.130344 1.086604 2.466032 7 C 2.487637 1.502745 2.538995 2.879758 3.491936 8 H 3.040723 2.126043 3.018267 3.363734 3.993178 9 H 3.334263 2.155959 3.451398 3.863152 4.243033 10 C 2.879416 2.539517 1.501675 2.486183 3.952537 11 H 3.864368 3.451773 2.155380 3.335188 4.948697 12 H 3.359107 3.017353 2.125946 3.035789 4.343242 13 H 3.446219 3.922926 1.086936 2.132363 4.305492 14 H 2.132113 1.086617 3.922936 3.445428 2.504269 15 C 4.171715 4.644723 3.945495 3.671410 4.586886 16 H 4.684821 5.044190 3.888970 3.972090 5.271200 17 C 3.986133 4.288212 4.464376 3.975771 4.256970 18 H 4.329701 4.318210 4.959357 4.566550 4.642853 19 O 4.234012 5.064987 4.096998 3.555025 4.425265 20 O 3.909002 4.483781 4.932471 4.081136 3.808577 21 C 4.025646 4.939944 4.697206 3.782926 3.872224 22 H 5.074365 6.005621 5.737371 4.825987 4.814199 23 H 3.364920 4.464674 4.284420 3.171731 3.049853 6 7 8 9 10 6 H 0.000000 7 C 3.952063 0.000000 8 H 4.347540 1.111244 0.000000 9 H 4.946745 1.107803 1.770994 0.000000 10 C 3.489924 1.539596 2.181218 2.176007 0.000000 11 H 4.243860 2.175481 2.378834 2.634426 1.106191 12 H 3.987733 2.181186 3.062234 2.376977 1.113091 13 H 2.504022 3.489544 3.847248 4.341457 2.203893 14 H 4.303367 2.203755 2.666256 2.436637 3.490293 15 C 3.616962 4.721636 4.187964 5.780633 4.732828 16 H 4.004266 4.807956 4.223753 5.830480 4.591946 17 C 4.062578 4.588092 3.967700 5.573067 5.024520 18 H 4.843750 4.528464 3.744612 5.385023 5.224648 19 O 3.087220 5.396141 5.106792 6.499283 5.226160 20 O 3.930939 5.189510 4.789205 6.173796 5.675997 21 C 3.265427 5.642695 5.422828 6.706761 5.770219 22 H 4.202085 6.732482 6.475619 7.792274 6.850356 23 H 2.536083 5.344041 5.340739 6.383131 5.429178 11 12 13 14 15 11 H 0.000000 12 H 1.770460 0.000000 13 H 2.435980 2.670614 0.000000 14 H 4.340944 3.848136 5.007866 0.000000 15 C 4.836276 5.777892 4.125230 5.363314 0.000000 16 H 4.463941 5.645077 3.854687 5.852226 1.068428 17 C 5.254309 6.071030 4.923127 4.767865 1.345061 18 H 5.393551 6.280819 5.521196 4.616853 2.244938 19 O 5.498540 6.146429 4.159848 5.826759 1.404276 20 O 6.125100 6.615474 5.459160 4.843629 2.260184 21 C 6.249309 6.634713 5.015920 5.499667 2.290343 22 H 7.297325 7.711707 5.971318 6.509823 3.016111 23 H 6.069405 6.164148 4.683018 5.033914 2.974163 16 17 18 19 20 16 H 0.000000 17 C 2.245813 0.000000 18 H 2.900127 1.067811 0.000000 19 O 2.066793 2.260104 3.321296 0.000000 20 O 3.321995 1.403296 2.065146 2.332711 0.000000 21 C 3.262189 2.289065 3.260025 1.459102 1.457351 22 H 3.925302 3.014694 3.920821 2.084081 2.083458 23 H 3.874116 2.975034 3.877488 2.081900 2.084279 21 22 23 21 C 0.000000 22 H 1.096837 0.000000 23 H 1.098535 1.868075 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 1.245294 0.851677 1.171363 2 6 0 2.013970 1.433384 0.237280 3 6 0 1.746130 -1.390216 0.351399 4 6 0 1.022865 -0.595933 1.156546 5 1 0 0.765628 1.420834 1.963977 6 1 0 0.251727 -0.986451 1.814991 7 6 0 2.645999 0.643365 -0.873868 8 1 0 1.999134 0.739533 -1.772299 9 1 0 3.622822 1.084003 -1.154728 10 6 0 2.834683 -0.844880 -0.527629 11 1 0 2.912943 -1.434509 -1.460298 12 1 0 3.803586 -0.984553 0.002173 13 1 0 1.604741 -2.467341 0.316176 14 1 0 2.194902 2.504628 0.216428 15 6 0 -1.861000 -0.743967 -1.110756 16 1 0 -1.541680 -1.562604 -1.718546 17 6 0 -1.928226 0.594380 -1.226935 18 1 0 -1.694432 1.322357 -1.972327 19 8 0 -2.338844 -1.154750 0.144199 20 8 0 -2.452138 1.166458 -0.057541 21 6 0 -2.690650 0.063981 0.865243 22 1 0 -3.761819 0.031465 1.098886 23 1 0 -2.004088 0.168236 1.716444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8913539 0.6018210 0.5753870 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 349.8690938102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002115 -0.001936 -0.000240 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.570818783510E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9985 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 0.000151582 0.000162549 0.000135262 2 6 0.000326452 -0.000023523 -0.000266578 3 6 -0.000206288 -0.000103701 0.000071609 4 6 0.000276420 -0.000084672 -0.000161688 5 1 -0.000086421 -0.000268019 -0.000097556 6 1 -0.000426025 -0.000143917 -0.000049777 7 6 0.000082863 0.000730298 0.000313019 8 1 -0.000002854 -0.000058379 -0.000228989 9 1 -0.000287838 -0.000116609 0.000164391 10 6 0.000480419 -0.000275268 0.000349236 11 1 -0.000046365 -0.000173822 -0.000287636 12 1 -0.000224185 0.000124384 -0.000242232 13 1 0.000059262 0.000092904 0.000128089 14 1 -0.000024927 0.000049251 -0.000060271 15 6 -0.000256405 -0.000603522 0.000175797 16 1 -0.000099612 0.000205271 0.000216574 17 6 -0.000232896 0.000127281 -0.000331235 18 1 0.000238406 0.000060734 0.000117800 19 8 0.000314793 0.000203388 0.000021304 20 8 -0.000012010 0.000449685 0.000216767 21 6 0.000269635 -0.000717791 -0.000022526 22 1 0.000008735 0.000037393 -0.000152928 23 1 -0.000302742 0.000326082 -0.000008430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730298 RMS 0.000248017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000394946 RMS 0.000116026 Search for a local minimum. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 37 38 DE= -6.51D-05 DEPred=-6.75D-05 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 5.90D-01 DXNew= 8.7716D-01 1.7700D+00 Trust test= 9.65D-01 RLast= 5.90D-01 DXMaxT set to 8.77D-01 ITU= 1 1 1 0 -1 0 0 0 0 0 0 0 0 0 1 0 -1 1 0 0 ITU= -1 -1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00049 0.00258 0.00526 0.00622 Eigenvalues --- 0.00929 0.01023 0.01143 0.01586 0.01772 Eigenvalues --- 0.01792 0.01932 0.02144 0.02286 0.02463 Eigenvalues --- 0.02647 0.03139 0.03629 0.04095 0.04781 Eigenvalues --- 0.05075 0.05205 0.05444 0.06198 0.07080 Eigenvalues --- 0.07634 0.07810 0.07847 0.08654 0.09119 Eigenvalues --- 0.11712 0.12496 0.15061 0.16058 0.16163 Eigenvalues --- 0.17606 0.19543 0.19841 0.21564 0.23090 Eigenvalues --- 0.27282 0.30571 0.30937 0.31814 0.31900 Eigenvalues --- 0.32509 0.32607 0.32959 0.33177 0.33897 Eigenvalues --- 0.34250 0.34834 0.35021 0.35288 0.35575 Eigenvalues --- 0.36684 0.36976 0.41723 0.42406 0.53628 Eigenvalues --- 0.57644 0.68143 0.70850 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 RFO step: Lambda=-4.48076862D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02491 0.17158 -0.09690 -0.09960 Iteration 1 RMS(Cart)= 0.00826275 RMS(Int)= 0.00018949 Iteration 2 RMS(Cart)= 0.00008073 RMS(Int)= 0.00018087 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00018087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53657 0.00023 0.00007 0.00026 0.00024 2.53681 R2 2.76783 0.00015 0.00065 0.00000 0.00054 2.76837 R3 2.05473 0.00000 0.00022 -0.00012 0.00002 2.05475 R4 2.83978 -0.00031 0.00011 0.00001 0.00006 2.83984 R5 2.05341 0.00004 -0.00028 0.00015 -0.00013 2.05328 R6 2.53693 -0.00013 -0.00061 0.00004 -0.00028 2.53665 R7 2.83775 0.00016 -0.00031 0.00044 0.00046 2.83822 R8 2.05401 -0.00012 -0.00014 -0.00031 -0.00046 2.05356 R9 2.05338 0.00035 -0.00113 0.00072 -0.00017 2.05321 R10 5.76339 0.00001 0.00429 -0.03023 -0.02589 5.73750 R11 4.79250 -0.00004 -0.01096 -0.01957 -0.03028 4.76222 R12 2.09995 0.00013 0.00009 0.00041 0.00058 2.10053 R13 2.09344 -0.00032 -0.00033 -0.00093 -0.00126 2.09219 R14 2.90942 0.00039 -0.00016 0.00125 0.00112 2.91054 R15 7.07629 -0.00004 0.04707 -0.01401 0.03313 7.10942 R16 2.09040 0.00028 -0.00052 0.00056 0.00013 2.09053 R17 2.10344 -0.00034 -0.00003 -0.00107 -0.00110 2.10234 R18 8.43563 0.00007 0.07156 -0.01927 0.05195 8.48758 R19 2.01904 -0.00027 0.00068 -0.00058 -0.00006 2.01897 R20 2.54180 0.00030 0.00021 0.00034 0.00050 2.54229 R21 2.65370 -0.00033 0.00075 -0.00072 -0.00018 2.65352 R22 2.01787 0.00007 0.00018 0.00027 0.00043 2.01830 R23 2.65185 0.00011 -0.00022 0.00038 0.00020 2.65204 R24 2.75730 -0.00020 0.00056 -0.00041 0.00001 2.75731 R25 2.75399 0.00022 0.00010 0.00038 0.00054 2.75453 R26 2.07272 -0.00002 -0.00005 0.00001 -0.00004 2.07268 R27 2.07593 -0.00027 -0.00015 -0.00064 -0.00069 2.07524 A1 2.10394 0.00008 -0.00052 0.00016 -0.00032 2.10362 A2 2.13300 0.00007 0.00038 -0.00022 0.00040 2.13340 A3 2.04624 -0.00015 0.00014 0.00006 -0.00008 2.04616 A4 2.12653 -0.00006 -0.00111 0.00000 -0.00126 2.12527 A5 2.13642 0.00006 0.00060 -0.00015 0.00053 2.13695 A6 2.01979 0.00000 0.00050 0.00014 0.00072 2.02051 A7 2.12557 -0.00002 -0.00095 0.00074 -0.00041 2.12516 A8 2.13609 -0.00002 0.00041 -0.00048 0.00002 2.13612 A9 2.02106 0.00003 0.00056 -0.00026 0.00040 2.02146 A10 2.10483 -0.00001 0.00014 0.00004 0.00007 2.10490 A11 2.04525 -0.00004 -0.00005 0.00047 -0.00020 2.04504 A12 2.13309 0.00005 -0.00009 -0.00050 0.00014 2.13323 A13 1.69761 0.00022 0.00458 0.00332 0.00755 1.70516 A14 2.03093 0.00011 0.01232 0.00139 0.01362 2.04455 A15 1.88335 0.00004 -0.00094 -0.00038 -0.00130 1.88205 A16 1.92752 -0.00004 0.00110 -0.00035 0.00075 1.92828 A17 1.97517 0.00004 -0.00148 0.00062 -0.00107 1.97409 A18 1.84823 0.00004 0.00084 0.00159 0.00239 1.85062 A19 1.91433 -0.00009 -0.00036 -0.00119 -0.00143 1.91290 A20 1.91075 0.00001 0.00099 -0.00024 0.00084 1.91159 A21 2.25342 -0.00011 0.00371 -0.00265 0.00101 2.25443 A22 1.97560 -0.00002 -0.00115 0.00020 -0.00126 1.97435 A23 1.92971 -0.00013 -0.00023 -0.00139 -0.00139 1.92832 A24 1.88263 0.00008 0.00040 0.00099 0.00149 1.88412 A25 1.91166 0.00011 0.00004 0.00032 0.00045 1.91212 A26 1.91242 -0.00010 0.00044 -0.00062 -0.00017 1.91225 A27 1.84714 0.00005 0.00065 0.00054 0.00104 1.84818 A28 1.56427 -0.00011 -0.00809 0.00102 -0.00692 1.55735 A29 2.38647 -0.00010 -0.00030 -0.00051 -0.00074 2.38573 A30 1.96702 0.00000 0.00050 0.00025 0.00060 1.96762 A31 1.92970 0.00011 -0.00019 0.00026 0.00014 1.92983 A32 1.81661 0.00017 -0.00333 -0.00028 -0.00407 1.81254 A33 2.38575 0.00007 -0.00003 0.00036 0.00015 2.38591 A34 1.93084 -0.00006 0.00014 -0.00003 0.00007 1.93091 A35 1.96657 -0.00001 -0.00011 -0.00031 -0.00021 1.96636 A36 1.64342 0.00014 -0.00537 0.00092 -0.00463 1.63880 A37 1.85390 -0.00001 0.00003 0.00009 0.00009 1.85398 A38 1.85496 -0.00022 0.00038 -0.00046 -0.00020 1.85476 A39 1.85407 0.00019 -0.00017 0.00049 0.00035 1.85442 A40 1.89228 0.00000 0.00017 0.00056 0.00055 1.89283 A41 1.88755 -0.00010 -0.00021 -0.00099 -0.00095 1.88660 A42 1.89351 -0.00011 0.00019 -0.00067 -0.00039 1.89311 A43 1.89289 -0.00007 0.00007 -0.00031 -0.00034 1.89255 A44 2.03545 0.00010 -0.00007 0.00090 0.00077 2.03622 A45 0.89702 0.00000 0.00032 0.00529 0.00524 0.90225 A46 2.30425 -0.00008 0.00031 -0.00404 -0.00337 2.30088 A47 2.14458 -0.00009 -0.00490 -0.00835 -0.01277 2.13181 D1 0.02751 0.00000 0.00201 0.00041 0.00239 0.02989 D2 3.13576 -0.00005 0.00165 0.00011 0.00178 3.13754 D3 -3.11534 0.00006 0.00186 -0.00061 0.00124 -3.11411 D4 -0.00709 0.00001 0.00149 -0.00090 0.00063 -0.00645 D5 0.18846 0.00005 0.00449 0.00154 0.00604 0.19450 D6 -2.94710 0.00005 0.00490 0.00095 0.00575 -2.94135 D7 -2.95194 -0.00001 0.00464 0.00250 0.00713 -2.94481 D8 0.19569 -0.00001 0.00505 0.00191 0.00684 0.20253 D9 2.32415 0.00001 0.00623 0.00364 0.00988 2.33403 D10 -0.81866 0.00006 0.00608 0.00266 0.00877 -0.80989 D11 1.70050 -0.00006 -0.01170 -0.00062 -0.01220 1.68830 D12 -2.57006 0.00000 -0.01064 0.00088 -0.00968 -2.57974 D13 -0.42103 0.00001 -0.00957 0.00074 -0.00880 -0.42982 D14 -1.40985 -0.00001 -0.01136 -0.00034 -0.01163 -1.42148 D15 0.60277 0.00004 -0.01030 0.00116 -0.00912 0.59366 D16 2.75181 0.00005 -0.00923 0.00102 -0.00823 2.74358 D17 0.03555 -0.00004 -0.00235 -0.00463 -0.00694 0.02861 D18 -3.11239 -0.00005 -0.00278 -0.00401 -0.00664 -3.11903 D19 -3.14044 -0.00005 -0.00150 -0.00464 -0.00618 3.13656 D20 -0.00519 -0.00005 -0.00194 -0.00402 -0.00588 -0.01107 D21 -0.42898 0.00007 -0.00552 0.00572 0.00020 -0.42879 D22 -2.58119 0.00003 -0.00454 0.00621 0.00157 -2.57962 D23 1.68990 -0.00001 -0.00543 0.00575 0.00023 1.69013 D24 2.74487 0.00008 -0.00631 0.00573 -0.00051 2.74436 D25 0.59266 0.00003 -0.00534 0.00622 0.00086 0.59353 D26 -1.41943 0.00000 -0.00622 0.00576 -0.00048 -1.41990 D27 0.86431 -0.00010 -0.00914 -0.01041 -0.02003 0.84429 D28 -2.27114 -0.00010 -0.00872 -0.01101 -0.02032 -2.29146 D29 0.82943 0.00003 -0.00772 -0.00408 -0.01189 0.81754 D30 -0.95859 0.00012 -0.00064 0.00184 0.00100 -0.95759 D31 -0.84289 0.00008 0.00649 0.00656 0.01326 -0.82963 D32 1.25608 0.00003 0.00955 0.00734 0.01727 1.27335 D33 -0.49087 0.00001 0.00571 0.00099 0.00668 -0.48419 D34 -2.55504 0.00002 0.00446 0.00076 0.00521 -2.54983 D35 1.66796 0.00002 0.00301 0.00077 0.00363 1.67159 D36 0.59094 0.00000 0.01100 -0.00358 0.00744 0.59838 D37 2.75305 -0.00009 0.00990 -0.00501 0.00508 2.75814 D38 -1.51110 -0.00003 0.01095 -0.00453 0.00649 -1.50461 D39 -1.51307 -0.00001 0.01350 -0.00267 0.01083 -1.50225 D40 0.64904 -0.00010 0.01240 -0.00410 0.00846 0.65751 D41 2.66808 -0.00003 0.01345 -0.00362 0.00987 2.67795 D42 2.74921 -0.00002 0.01213 -0.00378 0.00828 2.75749 D43 -1.37186 -0.00011 0.01103 -0.00521 0.00592 -1.36594 D44 0.64718 -0.00004 0.01208 -0.00473 0.00733 0.65451 D45 -0.79543 0.00004 -0.00501 0.00102 -0.00434 -0.79976 D46 0.73005 -0.00008 -0.00086 -0.00114 -0.00223 0.72783 D47 -1.45874 -0.00005 0.00075 -0.00065 0.00003 -1.45871 D48 2.76426 -0.00002 -0.00014 -0.00037 -0.00058 2.76368 D49 0.36044 0.00001 -0.00504 0.00135 -0.00373 0.35671 D50 1.34183 -0.00012 0.00761 -0.00009 0.00768 1.34951 D51 -1.79890 -0.00009 0.00644 0.00226 0.00896 -1.78994 D52 0.01160 -0.00006 -0.00043 -0.00177 -0.00221 0.00939 D53 -3.13850 0.00003 -0.00109 0.00095 -0.00017 -3.13867 D54 -3.13084 -0.00009 0.00072 -0.00408 -0.00347 -3.13431 D55 0.00225 0.00000 0.00007 -0.00135 -0.00143 0.00082 D56 3.10972 0.00005 0.00229 0.00334 0.00562 3.11534 D57 -0.03125 0.00007 0.00143 0.00505 0.00656 -0.02469 D58 -1.17843 0.00011 -0.00339 0.00079 -0.00273 -1.18116 D59 1.97180 0.00003 -0.00272 -0.00197 -0.00481 1.96699 D60 0.02778 -0.00007 -0.00153 -0.00295 -0.00434 0.02343 D61 -3.12014 -0.00001 -0.00201 -0.00092 -0.00282 -3.12296 D62 0.04667 -0.00010 -0.00231 -0.00661 -0.00890 0.03776 D63 2.07873 -0.00013 -0.00209 -0.00686 -0.00891 2.06983 D64 -1.98238 -0.00007 -0.00220 -0.00602 -0.00822 -1.99060 D65 -0.04542 0.00010 0.00233 0.00586 0.00811 -0.03731 D66 -2.07666 0.00005 0.00213 0.00528 0.00748 -2.06918 D67 1.98003 0.00005 0.00204 0.00481 0.00701 1.98704 D68 1.50796 -0.00006 -0.00207 -0.00152 -0.00348 1.50448 D69 0.36800 0.00003 0.00067 -0.00182 -0.00083 0.36717 D70 -0.49570 -0.00020 -0.00181 -0.00143 -0.00322 -0.49892 D71 -1.63566 -0.00011 0.00094 -0.00173 -0.00057 -1.63623 D72 -2.63843 -0.00007 -0.00206 -0.00094 -0.00297 -2.64140 D73 2.50480 0.00002 0.00068 -0.00124 -0.00033 2.50447 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.049056 0.001800 NO RMS Displacement 0.008241 0.001200 NO Predicted change in Energy=-1.134952D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.027887 0.745581 1.395748 2 6 0 1.918200 1.418020 0.649248 3 6 0 1.693527 -1.405720 0.458225 4 6 0 0.837833 -0.695022 1.209599 5 1 0 0.423616 1.232972 2.157055 6 1 0 -0.019689 -1.149569 1.698017 7 6 0 2.723008 0.740597 -0.423937 8 1 0 2.208950 0.912180 -1.394425 9 1 0 3.719481 1.213853 -0.517869 10 6 0 2.891679 -0.772187 -0.188950 11 1 0 3.123365 -1.272355 -1.148099 12 1 0 3.771237 -0.951310 0.468294 13 1 0 1.582936 -2.475778 0.304431 14 1 0 2.081559 2.486635 0.758615 15 6 0 -1.686651 -0.647875 -1.440996 16 1 0 -1.270173 -1.403163 -2.071514 17 6 0 -1.764848 0.695173 -1.442640 18 1 0 -1.444868 1.491662 -2.078191 19 8 0 -2.321652 -1.177686 -0.306183 20 8 0 -2.455707 1.151704 -0.309580 21 6 0 -2.800896 -0.034668 0.463767 22 1 0 -3.893621 -0.097418 0.534617 23 1 0 -2.246461 -0.005044 1.411239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342421 0.000000 3 C 2.439287 2.839098 0.000000 4 C 1.464961 2.438470 1.342336 0.000000 5 H 1.087328 2.131081 3.385468 2.187787 0.000000 6 H 2.186407 3.383466 2.130213 1.086512 2.466523 7 C 2.486908 1.502779 2.538645 2.878077 3.491584 8 H 3.034424 2.125326 3.011749 3.353208 3.987899 9 H 3.335549 2.156029 3.452450 3.864175 4.244798 10 C 2.878994 2.539143 1.501921 2.485996 3.951675 11 H 3.864485 3.452679 2.154646 3.334023 4.948671 12 H 3.356424 3.013340 2.126845 3.036458 4.339305 13 H 3.446187 3.923387 1.086695 2.132041 4.304772 14 H 2.132472 1.086547 3.923166 3.445749 2.505211 15 C 4.166240 4.651021 3.950567 3.660723 4.575673 16 H 4.681890 5.052460 3.896551 3.963693 5.262978 17 C 3.982255 4.296900 4.470727 3.967488 4.246929 18 H 4.328904 4.330656 4.967671 4.560907 4.636320 19 O 4.220775 5.062301 4.093652 3.537359 4.406281 20 O 3.899809 4.485682 4.934176 4.070100 3.792281 21 C 4.017083 4.941111 4.698900 3.772623 3.856373 22 H 5.066896 6.007242 5.738790 4.816574 4.800081 23 H 3.359320 4.466558 4.288780 3.166953 3.036155 6 7 8 9 10 6 H 0.000000 7 C 3.949405 0.000000 8 H 4.333686 1.111551 0.000000 9 H 4.947454 1.107137 1.772305 0.000000 10 C 3.489860 1.540189 2.180913 2.176648 0.000000 11 H 4.241961 2.176389 2.380971 2.633206 1.106260 12 H 3.990320 2.181148 3.063178 2.379732 1.112510 13 H 2.503861 3.489320 3.841388 4.342163 2.204191 14 H 4.303452 2.204209 2.670341 2.435605 3.489140 15 C 3.589409 4.733641 4.196623 5.791758 4.748071 16 H 3.979621 4.822419 4.233623 5.844591 4.611203 17 C 4.038858 4.602247 3.980011 5.585884 5.040647 18 H 4.823586 4.546631 3.762143 5.402063 5.244033 19 O 3.052317 5.398359 5.106679 6.500736 5.230392 20 O 3.906467 5.196266 4.795131 6.179013 5.684228 21 C 3.240600 5.648236 5.426597 6.711016 5.777143 22 H 4.179457 6.738017 6.479341 7.796569 6.857051 23 H 2.520057 5.349717 5.344505 6.387459 5.435953 11 12 13 14 15 11 H 0.000000 12 H 1.770744 0.000000 13 H 2.435363 2.671988 0.000000 14 H 4.341765 3.841714 5.008039 0.000000 15 C 4.859219 5.790165 4.132546 5.372416 0.000000 16 H 4.491435 5.663093 3.864693 5.862958 1.068394 17 C 5.277551 6.083652 4.931008 4.780137 1.345324 18 H 5.419743 6.297655 5.530376 4.633911 2.245461 19 O 5.510535 6.146086 4.159772 5.826605 1.404182 20 O 6.140457 6.618353 5.463174 4.848698 2.260539 21 C 6.263134 6.635751 5.020198 5.502933 2.290347 22 H 7.310957 7.712560 5.975136 6.513853 3.012767 23 H 6.082048 6.164191 4.689757 5.036481 2.976888 16 17 18 19 20 16 H 0.000000 17 C 2.245707 0.000000 18 H 2.900100 1.068039 0.000000 19 O 2.067086 2.260347 3.321774 0.000000 20 O 3.322236 1.403400 2.065273 2.333247 0.000000 21 C 3.262445 2.289204 3.260375 1.459105 1.457635 22 H 3.921654 3.011548 3.917695 2.084468 2.083403 23 H 3.877814 2.977731 3.880567 2.080933 2.084003 21 22 23 21 C 0.000000 22 H 1.096816 0.000000 23 H 1.098171 1.868191 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 1.237662 0.850841 1.165208 2 6 0 2.015518 1.433909 0.239429 3 6 0 1.748102 -1.390443 0.348985 4 6 0 1.013830 -0.596771 1.144469 5 1 0 0.752231 1.418170 1.955636 6 1 0 0.232660 -0.987366 1.790780 7 6 0 2.653352 0.644682 -0.869007 8 1 0 2.006126 0.736104 -1.768055 9 1 0 3.628884 1.087554 -1.148212 10 6 0 2.844632 -0.843005 -0.519173 11 1 0 2.932824 -1.433969 -1.450192 12 1 0 3.808447 -0.978018 0.019817 13 1 0 1.609868 -2.467740 0.313922 14 1 0 2.199570 2.504633 0.223328 15 6 0 -1.865315 -0.744629 -1.111536 16 1 0 -1.548579 -1.562902 -1.721104 17 6 0 -1.934559 0.593821 -1.228390 18 1 0 -1.704363 1.321843 -1.975183 19 8 0 -2.333775 -1.154913 0.147011 20 8 0 -2.452397 1.166420 -0.056423 21 6 0 -2.690151 0.063458 0.866426 22 1 0 -3.761691 0.029027 1.097985 23 1 0 -2.005024 0.169428 1.718101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8968906 0.6014870 0.5745785 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 349.8998691938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000148 0.000366 -0.000224 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.570963321870E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9985 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 0.000187776 0.000144946 0.000002649 2 6 0.000182180 -0.000133217 -0.000139648 3 6 -0.000042015 0.000011933 -0.000017214 4 6 0.000234262 0.000162866 0.000003244 5 1 -0.000064325 -0.000275806 -0.000130989 6 1 -0.000419226 -0.000199813 0.000055232 7 6 -0.000258482 0.000299772 0.000287002 8 1 0.000202440 0.000001183 -0.000202365 9 1 -0.000108229 -0.000064526 0.000075288 10 6 0.000236153 -0.000057707 0.000266184 11 1 0.000039253 -0.000071692 -0.000266302 12 1 -0.000080951 0.000042598 -0.000128374 13 1 0.000020858 0.000008134 0.000017895 14 1 -0.000037896 0.000036110 -0.000065820 15 6 -0.000173122 -0.000189090 0.000187731 16 1 -0.000092292 0.000165896 0.000249154 17 6 -0.000206030 -0.000049996 -0.000243055 18 1 0.000174940 -0.000051796 0.000156328 19 8 0.000124137 0.000224246 -0.000134355 20 8 -0.000052064 0.000201268 0.000105013 21 6 0.000420453 -0.000569943 -0.000122162 22 1 -0.000006189 0.000005491 -0.000119170 23 1 -0.000281631 0.000359146 0.000163735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569943 RMS 0.000185488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000405606 RMS 0.000085837 Search for a local minimum. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 38 39 DE= -1.45D-05 DEPred=-1.13D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 9.96D-02 DXNew= 1.4752D+00 2.9872D-01 Trust test= 1.27D+00 RLast= 9.96D-02 DXMaxT set to 8.77D-01 ITU= 1 1 1 1 0 -1 0 0 0 0 0 0 0 0 0 1 0 -1 1 0 ITU= 0 -1 -1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00055 0.00237 0.00466 0.00625 Eigenvalues --- 0.00810 0.01024 0.01146 0.01581 0.01784 Eigenvalues --- 0.01795 0.01886 0.02053 0.02285 0.02414 Eigenvalues --- 0.02665 0.03137 0.03550 0.03930 0.04651 Eigenvalues --- 0.05030 0.05173 0.05445 0.06144 0.06930 Eigenvalues --- 0.07545 0.07736 0.08032 0.08622 0.09156 Eigenvalues --- 0.11668 0.12463 0.15120 0.16067 0.16140 Eigenvalues --- 0.17630 0.19558 0.19927 0.21533 0.23129 Eigenvalues --- 0.27694 0.30795 0.31032 0.31594 0.31884 Eigenvalues --- 0.32475 0.32614 0.32697 0.33154 0.33847 Eigenvalues --- 0.34210 0.34956 0.35071 0.35259 0.35665 Eigenvalues --- 0.36756 0.36970 0.41393 0.42371 0.53754 Eigenvalues --- 0.57528 0.64394 0.70035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-3.33103627D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.24571 -1.07027 -0.69099 0.47149 0.04406 Iteration 1 RMS(Cart)= 0.00779977 RMS(Int)= 0.00030445 Iteration 2 RMS(Cart)= 0.00006736 RMS(Int)= 0.00030025 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00030025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53681 0.00005 0.00021 -0.00021 0.00012 2.53693 R2 2.76837 0.00000 -0.00017 0.00019 0.00006 2.76843 R3 2.05475 -0.00002 -0.00020 -0.00020 -0.00024 2.05451 R4 2.83984 -0.00024 -0.00021 -0.00112 -0.00122 2.83862 R5 2.05328 0.00002 0.00009 -0.00009 0.00000 2.05328 R6 2.53665 0.00004 -0.00034 -0.00021 -0.00110 2.53555 R7 2.83822 0.00007 0.00091 -0.00025 0.00009 2.83831 R8 2.05356 -0.00001 -0.00064 0.00016 -0.00048 2.05307 R9 2.05321 0.00041 0.00074 0.00094 0.00117 2.05439 R10 5.73750 -0.00001 -0.01806 -0.01782 -0.03594 5.70156 R11 4.76222 -0.00004 0.00066 -0.01103 -0.01079 4.75143 R12 2.10053 0.00003 0.00071 -0.00019 0.00042 2.10094 R13 2.09219 -0.00013 -0.00148 -0.00009 -0.00157 2.09062 R14 2.91054 0.00009 0.00167 -0.00039 0.00130 2.91183 R15 7.10942 -0.00002 0.01278 -0.00296 0.00973 7.11915 R16 2.09053 0.00022 0.00077 0.00017 0.00075 2.09128 R17 2.10234 -0.00015 -0.00154 -0.00029 -0.00183 2.10051 R18 8.48758 0.00008 0.00291 -0.00142 0.00203 8.48962 R19 2.01897 -0.00025 -0.00079 -0.00027 -0.00076 2.01821 R20 2.54229 -0.00006 0.00051 -0.00008 0.00051 2.54281 R21 2.65352 -0.00032 -0.00089 -0.00020 -0.00073 2.65279 R22 2.01830 -0.00004 0.00054 -0.00026 0.00031 2.01861 R23 2.65204 0.00000 0.00050 0.00005 0.00053 2.65257 R24 2.75731 -0.00021 -0.00062 -0.00044 -0.00081 2.75650 R25 2.75453 0.00006 0.00085 0.00009 0.00086 2.75539 R26 2.07268 0.00000 0.00010 0.00006 0.00015 2.07283 R27 2.07524 -0.00011 -0.00072 -0.00044 -0.00131 2.07393 A1 2.10362 0.00006 0.00023 0.00007 0.00025 2.10387 A2 2.13340 0.00006 0.00033 0.00076 0.00074 2.13414 A3 2.04616 -0.00012 -0.00056 -0.00083 -0.00099 2.04517 A4 2.12527 0.00001 -0.00052 -0.00013 -0.00036 2.12492 A5 2.13695 0.00002 0.00011 0.00033 0.00030 2.13725 A6 2.02051 -0.00003 0.00041 -0.00021 0.00006 2.02056 A7 2.12516 0.00000 0.00066 -0.00018 0.00082 2.12598 A8 2.13612 0.00001 -0.00059 0.00040 -0.00036 2.13576 A9 2.02146 -0.00001 -0.00001 -0.00023 -0.00041 2.02105 A10 2.10490 -0.00007 0.00018 -0.00052 -0.00008 2.10482 A11 2.04504 0.00000 -0.00037 -0.00050 -0.00007 2.04497 A12 2.13323 0.00006 0.00018 0.00101 0.00014 2.13336 A13 1.70516 0.00019 0.00532 0.00414 0.01004 1.71520 A14 2.04455 0.00004 0.00366 0.00374 0.00730 2.05186 A15 1.88205 0.00006 -0.00056 0.00061 -0.00004 1.88201 A16 1.92828 -0.00001 -0.00048 -0.00021 -0.00074 1.92754 A17 1.97409 0.00003 0.00067 -0.00023 0.00092 1.97501 A18 1.85062 -0.00002 0.00241 -0.00032 0.00220 1.85281 A19 1.91290 -0.00005 -0.00205 0.00003 -0.00226 1.91065 A20 1.91159 -0.00001 0.00003 0.00013 -0.00002 1.91157 A21 2.25443 -0.00016 -0.00164 -0.00270 -0.00423 2.25020 A22 1.97435 -0.00002 -0.00011 -0.00041 0.00008 1.97442 A23 1.92832 -0.00004 -0.00240 0.00013 -0.00274 1.92559 A24 1.88412 0.00003 0.00209 0.00072 0.00263 1.88675 A25 1.91212 0.00003 0.00037 -0.00114 -0.00095 1.91117 A26 1.91225 -0.00003 -0.00072 0.00078 0.00001 1.91227 A27 1.84818 0.00003 0.00084 -0.00002 0.00110 1.84928 A28 1.55735 -0.00014 0.00483 -0.00406 0.00039 1.55774 A29 2.38573 -0.00010 -0.00065 0.00043 -0.00038 2.38535 A30 1.96762 -0.00002 0.00020 -0.00079 -0.00029 1.96733 A31 1.92983 0.00012 0.00045 0.00036 0.00066 1.93050 A32 1.81254 0.00017 -0.00413 0.00032 -0.00295 1.80959 A33 2.38591 0.00003 0.00040 0.00014 0.00081 2.38671 A34 1.93091 -0.00004 -0.00014 -0.00022 -0.00031 1.93060 A35 1.96636 0.00000 -0.00025 0.00008 -0.00049 1.96587 A36 1.63880 0.00016 -0.00088 0.00162 0.00101 1.63981 A37 1.85398 -0.00002 0.00011 -0.00024 -0.00013 1.85385 A38 1.85476 -0.00014 -0.00057 -0.00016 -0.00057 1.85418 A39 1.85442 0.00009 0.00058 0.00031 0.00078 1.85520 A40 1.89283 -0.00002 0.00041 -0.00058 0.00010 1.89292 A41 1.88660 -0.00001 -0.00056 0.00068 -0.00016 1.88644 A42 1.89311 -0.00009 -0.00097 -0.00016 -0.00124 1.89187 A43 1.89255 -0.00002 -0.00027 -0.00052 -0.00063 1.89192 A44 2.03622 0.00006 0.00083 0.00029 0.00117 2.03739 A45 0.90225 0.00000 0.00200 0.00262 0.00523 0.90748 A46 2.30088 -0.00013 -0.00295 -0.00108 -0.00474 2.29615 A47 2.13181 -0.00011 -0.01006 -0.00939 -0.02012 2.11169 D1 0.02989 -0.00001 0.00040 -0.00129 -0.00084 0.02905 D2 3.13754 -0.00004 0.00072 -0.00138 -0.00071 3.13683 D3 -3.11411 0.00003 -0.00103 -0.00132 -0.00230 -3.11641 D4 -0.00645 0.00000 -0.00070 -0.00141 -0.00218 -0.00863 D5 0.19450 0.00000 0.00226 0.00147 0.00375 0.19825 D6 -2.94135 0.00002 0.00358 0.00279 0.00659 -2.93476 D7 -2.94481 -0.00004 0.00361 0.00150 0.00514 -2.93967 D8 0.20253 -0.00002 0.00494 0.00282 0.00798 0.21051 D9 2.33403 0.00001 0.00151 0.00191 0.00350 2.33753 D10 -0.80989 0.00005 0.00012 0.00188 0.00208 -0.80781 D11 1.68830 0.00000 -0.00065 -0.00044 -0.00131 1.68699 D12 -2.57974 0.00001 0.00164 -0.00059 0.00089 -2.57885 D13 -0.42982 0.00001 0.00178 -0.00075 0.00097 -0.42885 D14 -1.42148 0.00003 -0.00095 -0.00037 -0.00143 -1.42292 D15 0.59366 0.00004 0.00134 -0.00051 0.00077 0.59443 D16 2.74358 0.00004 0.00148 -0.00068 0.00085 2.74443 D17 0.02861 0.00002 -0.00710 0.00054 -0.00665 0.02196 D18 -3.11903 -0.00001 -0.00850 -0.00085 -0.00964 -3.12866 D19 3.13656 0.00001 -0.00487 0.00009 -0.00472 3.13184 D20 -0.01107 -0.00001 -0.00626 -0.00130 -0.00771 -0.01878 D21 -0.42879 0.00001 0.00922 -0.00240 0.00680 -0.42199 D22 -2.57962 0.00002 0.01063 -0.00071 0.01005 -2.56957 D23 1.69013 -0.00001 0.00971 -0.00117 0.00871 1.69884 D24 2.74436 0.00002 0.00714 -0.00200 0.00499 2.74936 D25 0.59353 0.00003 0.00855 -0.00031 0.00824 0.60177 D26 -1.41990 0.00000 0.00763 -0.00077 0.00690 -1.41300 D27 0.84429 -0.00009 -0.01539 -0.00908 -0.02368 0.82061 D28 -2.29146 -0.00006 -0.01405 -0.00773 -0.02079 -2.31225 D29 0.81754 0.00004 -0.00530 -0.00346 -0.00846 0.80908 D30 -0.95759 0.00013 0.00626 0.00779 0.01438 -0.94321 D31 -0.82963 0.00011 0.00918 0.00543 0.01443 -0.81521 D32 1.27335 0.00000 0.01132 0.00985 0.02064 1.29399 D33 -0.48419 0.00000 0.00033 -0.00124 -0.00093 -0.48512 D34 -2.54983 0.00000 -0.00008 -0.00113 -0.00120 -2.55103 D35 1.67159 0.00004 -0.00041 -0.00112 -0.00123 1.67036 D36 0.59838 -0.00001 -0.00606 0.00251 -0.00357 0.59481 D37 2.75814 -0.00006 -0.00898 0.00154 -0.00778 2.75036 D38 -1.50461 -0.00002 -0.00815 0.00131 -0.00698 -1.51159 D39 -1.50225 -0.00007 -0.00445 0.00187 -0.00254 -1.50479 D40 0.65751 -0.00011 -0.00736 0.00090 -0.00675 0.65075 D41 2.67795 -0.00008 -0.00653 0.00067 -0.00595 2.67200 D42 2.75749 -0.00001 -0.00621 0.00216 -0.00389 2.75360 D43 -1.36594 -0.00006 -0.00912 0.00119 -0.00810 -1.37404 D44 0.65451 -0.00002 -0.00830 0.00096 -0.00731 0.64720 D45 -0.79976 0.00005 0.00300 0.00397 0.00755 -0.79221 D46 0.72783 -0.00006 -0.00188 -0.00466 -0.00610 0.72173 D47 -1.45871 -0.00003 -0.00032 -0.00343 -0.00362 -1.46233 D48 2.76368 -0.00003 -0.00014 -0.00375 -0.00376 2.75992 D49 0.35671 0.00006 0.00252 0.00528 0.00794 0.36465 D50 1.34951 -0.00013 0.00273 -0.00154 0.00087 1.35038 D51 -1.78994 -0.00013 0.00447 -0.00238 0.00157 -1.78837 D52 0.00939 -0.00005 -0.00292 -0.00187 -0.00481 0.00458 D53 -3.13867 0.00002 -0.00012 -0.00037 -0.00049 -3.13915 D54 -3.13431 -0.00004 -0.00464 -0.00104 -0.00550 -3.13981 D55 0.00082 0.00002 -0.00184 0.00046 -0.00118 -0.00036 D56 3.11534 0.00000 0.00626 0.00105 0.00736 3.12270 D57 -0.02469 0.00000 0.00754 0.00044 0.00788 -0.01681 D58 -1.18116 0.00011 -0.00315 0.00124 -0.00163 -1.18278 D59 1.96699 0.00005 -0.00600 -0.00028 -0.00601 1.96098 D60 0.02343 -0.00003 -0.00470 -0.00116 -0.00606 0.01738 D61 -3.12296 0.00001 -0.00261 -0.00004 -0.00284 -3.12580 D62 0.03776 -0.00002 -0.01004 -0.00111 -0.01119 0.02657 D63 2.06983 -0.00009 -0.01067 -0.00142 -0.01219 2.05764 D64 -1.99060 -0.00003 -0.00974 -0.00100 -0.01077 -2.00137 D65 -0.03731 0.00003 0.00903 0.00137 0.01053 -0.02678 D66 -2.06918 0.00005 0.00873 0.00196 0.01063 -2.05855 D67 1.98704 0.00005 0.00854 0.00206 0.01043 1.99748 D68 1.50448 -0.00010 -0.00490 -0.00486 -0.00992 1.49456 D69 0.36717 0.00001 0.00036 -0.00162 -0.00181 0.36536 D70 -0.49892 -0.00019 -0.00514 -0.00531 -0.01042 -0.50934 D71 -1.63623 -0.00008 0.00011 -0.00206 -0.00231 -1.63854 D72 -2.64140 -0.00009 -0.00422 -0.00488 -0.00910 -2.65050 D73 2.50447 0.00002 0.00103 -0.00164 -0.00099 2.50349 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.041721 0.001800 NO RMS Displacement 0.007790 0.001200 NO Predicted change in Energy=-1.076351D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.020597 0.742610 1.388617 2 6 0 1.914523 1.417547 0.648605 3 6 0 1.694471 -1.406579 0.453507 4 6 0 0.832289 -0.697683 1.198094 5 1 0 0.412546 1.226676 2.148852 6 1 0 -0.031630 -1.152841 1.675939 7 6 0 2.725776 0.742958 -0.420598 8 1 0 2.216305 0.914611 -1.393743 9 1 0 3.721736 1.216847 -0.506688 10 6 0 2.894153 -0.771078 -0.188996 11 1 0 3.124104 -1.268569 -1.150412 12 1 0 3.773408 -0.951838 0.466566 13 1 0 1.587513 -2.476855 0.300469 14 1 0 2.076320 2.486102 0.760843 15 6 0 -1.685571 -0.651899 -1.432779 16 1 0 -1.272834 -1.410440 -2.061163 17 6 0 -1.763197 0.691425 -1.441761 18 1 0 -1.443518 1.484969 -2.081415 19 8 0 -2.313546 -1.175522 -0.291682 20 8 0 -2.448520 1.154466 -0.307636 21 6 0 -2.797354 -0.029011 0.469361 22 1 0 -3.890608 -0.091128 0.533533 23 1 0 -2.248253 0.005813 1.418957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342483 0.000000 3 C 2.438760 2.839397 0.000000 4 C 1.464993 2.438723 1.341754 0.000000 5 H 1.087199 2.131457 3.384015 2.187071 0.000000 6 H 2.186886 3.383759 2.130293 1.087134 2.466382 7 C 2.486141 1.502131 2.539322 2.877656 3.491001 8 H 3.033287 2.124901 3.012069 3.351509 3.987595 9 H 3.333652 2.154298 3.451686 3.862721 4.242962 10 C 2.879293 2.539947 1.501968 2.486100 3.951573 11 H 3.862157 3.451778 2.153010 3.330738 4.946104 12 H 3.361443 3.017047 2.128130 3.041366 4.344122 13 H 3.445347 3.923583 1.086440 2.131091 4.302698 14 H 2.132701 1.086547 3.923420 3.446054 2.506165 15 C 4.150696 4.644938 3.943640 3.641869 4.556229 16 H 4.668665 5.049713 3.889534 3.944911 5.245866 17 C 3.970286 4.292145 4.466445 3.954112 4.232358 18 H 4.320194 4.328279 4.963250 4.549554 4.626753 19 O 4.197517 5.048239 4.083246 3.513409 4.377024 20 O 3.883513 4.474344 4.929774 4.057264 3.771637 21 C 4.002147 4.932184 4.698344 3.761978 3.834175 22 H 5.054328 5.999075 5.738461 4.807838 4.781527 23 H 3.350996 4.462639 4.297909 3.167558 3.017135 6 7 8 9 10 6 H 0.000000 7 C 3.948773 0.000000 8 H 4.330186 1.111772 0.000000 9 H 4.946416 1.106308 1.773284 0.000000 10 C 3.490549 1.540875 2.180009 2.176618 0.000000 11 H 4.237961 2.176588 2.376885 2.636065 1.106660 12 H 3.997661 2.181038 3.060874 2.377622 1.111542 13 H 2.503309 3.490384 3.842886 4.341641 2.203761 14 H 4.303807 2.203667 2.670472 2.434140 3.490024 15 C 3.556767 4.736045 4.204772 5.795587 4.747112 16 H 3.946249 4.828815 4.245633 5.853611 4.612762 17 C 4.014934 4.603945 3.986045 5.588821 5.039767 18 H 4.803038 4.548836 3.767294 5.406617 5.242746 19 O 3.013169 5.393696 5.109085 6.495713 5.224390 20 O 3.885820 5.191863 4.795597 6.173781 5.680313 21 C 3.219946 5.647382 5.431238 6.708455 5.777313 22 H 4.162216 6.736662 6.482306 7.793629 6.856922 23 H 2.514346 5.354280 5.354388 6.388700 5.443658 11 12 13 14 15 11 H 0.000000 12 H 1.771026 0.000000 13 H 2.434364 2.670469 0.000000 14 H 4.341463 3.845275 5.008175 0.000000 15 C 4.857261 5.787739 4.128885 5.367574 0.000000 16 H 4.492511 5.662534 3.859551 5.862046 1.067990 17 C 5.273725 6.082435 4.929566 4.776423 1.345595 18 H 5.414047 6.296551 5.527799 4.633568 2.246223 19 O 5.505826 6.138077 4.154801 5.812591 1.403794 20 O 6.134779 6.614249 5.463136 4.836225 2.260751 21 C 6.262893 6.635249 5.024691 5.492126 2.289582 22 H 7.309462 7.712487 5.979618 6.503692 3.007165 23 H 6.089986 6.171267 4.704015 5.028606 2.980200 16 17 18 19 20 16 H 0.000000 17 C 2.245429 0.000000 18 H 2.900505 1.068205 0.000000 19 O 2.066237 2.260765 3.322394 0.000000 20 O 3.322023 1.403679 2.065321 2.333949 0.000000 21 C 3.261297 2.289300 3.260592 1.458678 1.458090 22 H 3.914815 3.006668 3.912835 2.084230 2.082952 23 H 3.881810 2.981451 3.884340 2.079927 2.083419 21 22 23 21 C 0.000000 22 H 1.096897 0.000000 23 H 1.097477 1.868343 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 1.224889 0.846329 1.162792 2 6 0 2.008921 1.434472 0.245381 3 6 0 1.747443 -1.391096 0.345222 4 6 0 1.003340 -0.601542 1.134663 5 1 0 0.733293 1.408692 1.952782 6 1 0 0.213163 -0.995214 1.769093 7 6 0 2.656867 0.650559 -0.860080 8 1 0 2.015799 0.742648 -1.763732 9 1 0 3.633297 1.095979 -1.128600 10 6 0 2.847724 -0.839080 -0.515342 11 1 0 2.936485 -1.426009 -1.449330 12 1 0 3.809856 -0.975979 0.024180 13 1 0 1.613830 -2.468659 0.308393 14 1 0 2.191036 2.505593 0.234451 15 6 0 -1.861169 -0.747742 -1.109535 16 1 0 -1.545819 -1.567778 -1.716739 17 6 0 -1.931656 0.590434 -1.231767 18 1 0 -1.701209 1.316517 -1.980607 19 8 0 -2.324315 -1.153781 0.151920 20 8 0 -2.446956 1.167251 -0.060416 21 6 0 -2.689043 0.065927 0.863979 22 1 0 -3.762551 0.030334 1.086457 23 1 0 -2.010905 0.176547 1.719752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9016543 0.6034353 0.5758720 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 350.1030042449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000511 0.000762 -0.000327 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.571144365625E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9985 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 0.000180898 0.000193311 0.000025026 2 6 -0.000138104 -0.000135215 0.000212665 3 6 0.000363888 -0.000221669 -0.000316194 4 6 -0.000369972 0.000463521 0.000330359 5 1 -0.000111787 -0.000153334 -0.000156010 6 1 -0.000102932 -0.000121989 0.000101464 7 6 -0.000462547 -0.000302533 0.000004087 8 1 0.000327074 0.000137999 -0.000167230 9 1 0.000238615 0.000069005 -0.000093351 10 6 -0.000053580 0.000155520 -0.000063096 11 1 0.000171622 0.000012251 -0.000148281 12 1 0.000117006 -0.000077769 0.000113558 13 1 -0.000005843 -0.000158159 -0.000084436 14 1 -0.000043105 0.000038671 -0.000014994 15 6 -0.000027687 0.000312042 0.000016978 16 1 0.000045582 0.000025102 0.000105428 17 6 -0.000168739 -0.000194336 0.000038718 18 1 0.000095908 -0.000183406 0.000142325 19 8 -0.000090904 0.000141057 -0.000220452 20 8 -0.000051605 -0.000165272 -0.000101459 21 6 0.000299426 -0.000157216 -0.000167643 22 1 -0.000027483 -0.000034856 -0.000002730 23 1 -0.000185730 0.000357276 0.000445268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463521 RMS 0.000191777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000730495 RMS 0.000103232 Search for a local minimum. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 38 39 40 DE= -1.81D-05 DEPred=-1.08D-05 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 8.17D-02 DXNew= 1.4752D+00 2.4519D-01 Trust test= 1.68D+00 RLast= 8.17D-02 DXMaxT set to 8.77D-01 ITU= 1 1 1 1 1 0 -1 0 0 0 0 0 0 0 0 0 1 0 -1 1 ITU= 0 0 -1 -1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00017 0.00057 0.00189 0.00409 0.00629 Eigenvalues --- 0.00697 0.01023 0.01140 0.01561 0.01769 Eigenvalues --- 0.01798 0.01846 0.01993 0.02247 0.02541 Eigenvalues --- 0.02655 0.03127 0.03406 0.03839 0.04570 Eigenvalues --- 0.05012 0.05199 0.05452 0.06021 0.06826 Eigenvalues --- 0.07477 0.07728 0.08043 0.08743 0.09105 Eigenvalues --- 0.11652 0.12396 0.15142 0.16067 0.16147 Eigenvalues --- 0.17705 0.19555 0.20022 0.21525 0.23121 Eigenvalues --- 0.27790 0.30303 0.31054 0.31517 0.32141 Eigenvalues --- 0.32471 0.32609 0.32820 0.33183 0.33838 Eigenvalues --- 0.34191 0.34820 0.35034 0.35525 0.35784 Eigenvalues --- 0.36615 0.37008 0.41486 0.42531 0.53910 Eigenvalues --- 0.57040 0.64499 0.78053 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-3.32251056D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56816 -0.65747 0.06540 0.08468 -0.06077 Iteration 1 RMS(Cart)= 0.01014196 RMS(Int)= 0.00010111 Iteration 2 RMS(Cart)= 0.00008546 RMS(Int)= 0.00007329 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53693 -0.00010 0.00005 -0.00017 -0.00015 2.53677 R2 2.76843 -0.00001 0.00007 0.00006 0.00010 2.76853 R3 2.05451 0.00000 -0.00012 -0.00033 -0.00044 2.05406 R4 2.83862 0.00024 -0.00067 -0.00012 -0.00080 2.83782 R5 2.05328 0.00003 -0.00001 0.00009 0.00008 2.05335 R6 2.53555 0.00073 -0.00057 0.00091 0.00045 2.53600 R7 2.83831 0.00011 -0.00002 0.00112 0.00125 2.83956 R8 2.05307 0.00017 -0.00022 0.00012 -0.00010 2.05298 R9 2.05439 0.00020 0.00061 0.00127 0.00197 2.05636 R10 5.70156 -0.00006 -0.02021 -0.00593 -0.02613 5.67543 R11 4.75143 0.00001 -0.00819 -0.00086 -0.00896 4.74247 R12 2.10094 -0.00003 0.00018 0.00018 0.00040 2.10134 R13 2.09062 0.00025 -0.00078 0.00011 -0.00067 2.08995 R14 2.91183 -0.00005 0.00061 0.00041 0.00102 2.91286 R15 7.11915 0.00001 0.00438 0.02951 0.03393 7.15308 R16 2.09128 0.00011 0.00036 0.00071 0.00111 2.09240 R17 2.10051 0.00017 -0.00092 -0.00018 -0.00110 2.09941 R18 8.48962 0.00007 0.00185 0.03970 0.04141 8.53103 R19 2.01821 -0.00001 -0.00037 -0.00057 -0.00100 2.01721 R20 2.54281 -0.00039 0.00025 -0.00010 0.00016 2.54296 R21 2.65279 -0.00006 -0.00035 -0.00062 -0.00107 2.65172 R22 2.01861 -0.00014 0.00013 -0.00012 0.00001 2.01862 R23 2.65257 -0.00011 0.00026 0.00022 0.00050 2.65306 R24 2.75650 -0.00001 -0.00040 -0.00050 -0.00098 2.75553 R25 2.75539 -0.00013 0.00041 0.00034 0.00076 2.75615 R26 2.07283 0.00003 0.00007 0.00011 0.00019 2.07302 R27 2.07393 0.00017 -0.00069 -0.00011 -0.00079 2.07315 A1 2.10387 -0.00002 0.00011 0.00011 0.00024 2.10411 A2 2.13414 0.00003 0.00039 0.00084 0.00130 2.13544 A3 2.04517 -0.00002 -0.00050 -0.00095 -0.00154 2.04363 A4 2.12492 0.00015 -0.00018 -0.00034 -0.00055 2.12437 A5 2.13725 -0.00009 0.00017 0.00013 0.00032 2.13757 A6 2.02056 -0.00005 0.00001 0.00019 0.00022 2.02078 A7 2.12598 -0.00004 0.00038 -0.00056 -0.00024 2.12573 A8 2.13576 0.00006 -0.00014 0.00033 0.00023 2.13598 A9 2.02105 -0.00003 -0.00022 0.00022 0.00003 2.02108 A10 2.10482 -0.00008 -0.00008 -0.00050 -0.00061 2.10421 A11 2.04497 0.00001 -0.00001 -0.00123 -0.00152 2.04345 A12 2.13336 0.00008 0.00007 0.00173 0.00211 2.13548 A13 1.71520 0.00010 0.00538 0.00687 0.01214 1.72734 A14 2.05186 -0.00001 0.00420 0.00792 0.01198 2.06383 A15 1.88201 0.00006 0.00000 0.00059 0.00061 1.88262 A16 1.92754 0.00003 -0.00034 0.00030 -0.00006 1.92748 A17 1.97501 0.00000 0.00040 -0.00084 -0.00049 1.97452 A18 1.85281 -0.00008 0.00107 -0.00050 0.00057 1.85338 A19 1.91065 0.00001 -0.00110 0.00043 -0.00065 1.90999 A20 1.91157 -0.00003 0.00000 0.00005 0.00008 1.91165 A21 2.25020 -0.00020 -0.00227 -0.00228 -0.00457 2.24563 A22 1.97442 -0.00001 0.00000 -0.00128 -0.00137 1.97305 A23 1.92559 0.00005 -0.00132 0.00089 -0.00033 1.92525 A24 1.88675 -0.00005 0.00131 0.00038 0.00171 1.88846 A25 1.91117 -0.00004 -0.00055 0.00003 -0.00052 1.91065 A26 1.91227 0.00005 0.00007 0.00030 0.00039 1.91265 A27 1.84928 0.00000 0.00056 -0.00025 0.00027 1.84955 A28 1.55774 -0.00016 -0.00067 -0.00913 -0.00976 1.54799 A29 2.38535 -0.00006 -0.00017 0.00044 0.00034 2.38569 A30 1.96733 0.00007 -0.00017 -0.00070 -0.00096 1.96637 A31 1.93050 -0.00001 0.00034 0.00026 0.00062 1.93112 A32 1.80959 0.00016 -0.00128 0.00027 -0.00119 1.80840 A33 2.38671 -0.00007 0.00042 -0.00020 0.00017 2.38689 A34 1.93060 0.00006 -0.00016 -0.00013 -0.00030 1.93030 A35 1.96587 0.00000 -0.00025 0.00033 0.00013 1.96600 A36 1.63981 0.00018 0.00056 0.00102 0.00148 1.64129 A37 1.85385 0.00002 -0.00008 0.00006 -0.00004 1.85381 A38 1.85418 0.00004 -0.00028 -0.00030 -0.00065 1.85354 A39 1.85520 -0.00012 0.00040 0.00013 0.00055 1.85576 A40 1.89292 0.00000 0.00004 -0.00063 -0.00067 1.89225 A41 1.88644 0.00010 -0.00008 0.00069 0.00069 1.88713 A42 1.89187 -0.00001 -0.00062 -0.00003 -0.00058 1.89129 A43 1.89192 0.00004 -0.00035 -0.00062 -0.00107 1.89085 A44 2.03739 -0.00002 0.00062 0.00044 0.00107 2.03846 A45 0.90748 0.00002 0.00310 0.00018 0.00315 0.91063 A46 2.29615 -0.00016 -0.00258 0.00083 -0.00168 2.29447 A47 2.11169 -0.00018 -0.01088 -0.01108 -0.02181 2.08987 D1 0.02905 -0.00002 -0.00044 -0.00052 -0.00099 0.02806 D2 3.13683 -0.00002 -0.00045 -0.00100 -0.00145 3.13538 D3 -3.11641 0.00001 -0.00116 -0.00089 -0.00207 -3.11848 D4 -0.00863 0.00001 -0.00117 -0.00137 -0.00254 -0.01117 D5 0.19825 -0.00004 0.00212 0.00279 0.00492 0.20317 D6 -2.93476 -0.00004 0.00351 0.00323 0.00671 -2.92805 D7 -2.93967 -0.00007 0.00281 0.00313 0.00594 -2.93372 D8 0.21051 -0.00007 0.00419 0.00358 0.00773 0.21824 D9 2.33753 0.00003 0.00230 0.00331 0.00560 2.34313 D10 -0.80781 0.00007 0.00160 0.00295 0.00456 -0.80325 D11 1.68699 0.00006 -0.00112 -0.00365 -0.00476 1.68224 D12 -2.57885 0.00001 -0.00003 -0.00376 -0.00376 -2.58260 D13 -0.42885 0.00000 0.00002 -0.00407 -0.00405 -0.43290 D14 -1.42292 0.00006 -0.00112 -0.00320 -0.00432 -1.42724 D15 0.59443 0.00001 -0.00002 -0.00331 -0.00332 0.59111 D16 2.74443 0.00000 0.00002 -0.00362 -0.00362 2.74081 D17 0.02196 0.00005 -0.00325 -0.00002 -0.00325 0.01871 D18 -3.12866 0.00005 -0.00471 -0.00050 -0.00515 -3.13382 D19 3.13184 0.00004 -0.00245 -0.00027 -0.00273 3.12910 D20 -0.01878 0.00003 -0.00391 -0.00075 -0.00464 -0.02342 D21 -0.42199 -0.00003 0.00284 -0.00432 -0.00149 -0.42348 D22 -2.56957 0.00000 0.00455 -0.00410 0.00042 -2.56915 D23 1.69884 -0.00001 0.00384 -0.00450 -0.00069 1.69815 D24 2.74936 -0.00002 0.00208 -0.00408 -0.00198 2.74738 D25 0.60177 0.00001 0.00380 -0.00387 -0.00007 0.60170 D26 -1.41300 0.00001 0.00309 -0.00426 -0.00118 -1.41418 D27 0.82061 -0.00004 -0.01256 -0.01088 -0.02358 0.79703 D28 -2.31225 -0.00004 -0.01115 -0.01042 -0.02174 -2.33399 D29 0.80908 -0.00003 -0.00470 -0.00562 -0.01033 0.79876 D30 -0.94321 0.00012 0.00744 0.01113 0.01850 -0.92472 D31 -0.81521 0.00007 0.00773 0.00697 0.01486 -0.80035 D32 1.29399 -0.00003 0.01115 0.01419 0.02550 1.31949 D33 -0.48512 -0.00002 -0.00028 -0.00218 -0.00248 -0.48760 D34 -2.55103 -0.00004 -0.00044 -0.00257 -0.00302 -2.55405 D35 1.67036 0.00003 -0.00047 -0.00257 -0.00310 1.66726 D36 0.59481 -0.00001 -0.00106 0.00611 0.00506 0.59987 D37 2.75036 0.00001 -0.00319 0.00638 0.00327 2.75362 D38 -1.51159 0.00001 -0.00278 0.00627 0.00351 -1.50807 D39 -1.50479 -0.00010 -0.00055 0.00561 0.00506 -1.49974 D40 0.65075 -0.00008 -0.00267 0.00588 0.00327 0.65402 D41 2.67200 -0.00007 -0.00227 0.00577 0.00351 2.67551 D42 2.75360 0.00000 -0.00122 0.00594 0.00469 2.75829 D43 -1.37404 0.00003 -0.00334 0.00620 0.00291 -1.37113 D44 0.64720 0.00003 -0.00294 0.00609 0.00315 0.65035 D45 -0.79221 0.00010 0.00373 0.00640 0.01004 -0.78217 D46 0.72173 -0.00001 -0.00335 -0.00572 -0.00912 0.71260 D47 -1.46233 0.00000 -0.00204 -0.00473 -0.00679 -1.46912 D48 2.75992 -0.00004 -0.00216 -0.00496 -0.00712 2.75279 D49 0.36465 0.00007 0.00408 0.00484 0.00889 0.37354 D50 1.35038 -0.00011 0.00040 -0.00022 0.00028 1.35066 D51 -1.78837 -0.00012 0.00073 -0.00057 0.00032 -1.78805 D52 0.00458 -0.00001 -0.00249 -0.00156 -0.00406 0.00053 D53 -3.13915 0.00001 -0.00022 -0.00090 -0.00112 -3.14027 D54 -3.13981 0.00001 -0.00281 -0.00122 -0.00410 3.13928 D55 -0.00036 0.00003 -0.00054 -0.00055 -0.00116 -0.00152 D56 3.12270 -0.00004 0.00368 0.00135 0.00502 3.12772 D57 -0.01681 -0.00006 0.00392 0.00110 0.00505 -0.01176 D58 -1.18278 0.00012 -0.00055 -0.00037 -0.00100 -1.18378 D59 1.96098 0.00010 -0.00285 -0.00105 -0.00397 1.95701 D60 0.01738 0.00002 -0.00308 -0.00024 -0.00325 0.01413 D61 -3.12580 0.00003 -0.00139 0.00025 -0.00107 -3.12687 D62 0.02657 0.00006 -0.00560 -0.00119 -0.00679 0.01978 D63 2.05764 -0.00001 -0.00609 -0.00146 -0.00752 2.05012 D64 -2.00137 0.00003 -0.00536 -0.00087 -0.00617 -2.00754 D65 -0.02678 -0.00005 0.00530 0.00089 0.00615 -0.02063 D66 -2.05855 0.00002 0.00535 0.00156 0.00693 -2.05162 D67 1.99748 0.00002 0.00524 0.00145 0.00671 2.00418 D68 1.49456 -0.00017 -0.00517 -0.00902 -0.01416 1.48040 D69 0.36536 -0.00003 -0.00118 -0.00176 -0.00277 0.36260 D70 -0.50934 -0.00010 -0.00541 -0.00921 -0.01462 -0.52396 D71 -1.63854 0.00004 -0.00142 -0.00195 -0.00322 -1.64176 D72 -2.65050 -0.00010 -0.00475 -0.00898 -0.01374 -2.66424 D73 2.50349 0.00004 -0.00076 -0.00172 -0.00234 2.50114 Item Value Threshold Converged? Maximum Force 0.000730 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.054413 0.001800 NO RMS Displacement 0.010133 0.001200 NO Predicted change in Energy=-9.507749D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.016950 0.739832 1.380033 2 6 0 1.916840 1.416709 0.649225 3 6 0 1.696064 -1.406751 0.443185 4 6 0 0.826899 -0.699176 1.181315 5 1 0 0.405147 1.219719 2.139571 6 1 0 -0.045759 -1.152609 1.647145 7 6 0 2.733970 0.745132 -0.416801 8 1 0 2.229171 0.916981 -1.392583 9 1 0 3.729578 1.220002 -0.496795 10 6 0 2.902572 -0.769602 -0.186324 11 1 0 3.141280 -1.264873 -1.147430 12 1 0 3.775927 -0.950603 0.476035 13 1 0 1.590085 -2.476468 0.285981 14 1 0 2.079246 2.484648 0.766702 15 6 0 -1.690130 -0.656940 -1.422935 16 1 0 -1.279864 -1.419448 -2.047224 17 6 0 -1.768731 0.686319 -1.440955 18 1 0 -1.449830 1.475890 -2.085896 19 8 0 -2.312384 -1.173605 -0.276239 20 8 0 -2.450997 1.156408 -0.307562 21 6 0 -2.799998 -0.023372 0.475712 22 1 0 -3.893478 -0.087031 0.536110 23 1 0 -2.253846 0.019423 1.426202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342403 0.000000 3 C 2.438585 2.839563 0.000000 4 C 1.465044 2.438865 1.341993 0.000000 5 H 1.086964 2.131936 3.382681 2.185930 0.000000 6 H 2.186786 3.383642 2.132617 1.088177 2.464496 7 C 2.485316 1.501708 2.539177 2.876964 3.490513 8 H 3.031215 2.125149 3.008982 3.347130 3.986832 9 H 3.333376 2.153619 3.452328 3.863269 4.242907 10 C 2.878791 2.539639 1.502631 2.486727 3.950229 11 H 3.862602 3.452261 2.153796 3.331581 4.946109 12 H 3.359574 3.015023 2.129549 3.042598 4.340484 13 H 3.445290 3.923715 1.086389 2.131394 4.301357 14 H 2.132846 1.086587 3.923580 3.446305 2.507473 15 C 4.139551 4.648021 3.938392 3.622062 4.539106 16 H 4.656602 5.053073 3.880522 3.921824 5.228166 17 C 3.964953 4.299506 4.464944 3.941217 4.222609 18 H 4.317343 4.338070 4.960092 4.537518 4.621811 19 O 4.181978 5.045051 4.079164 3.493514 4.353058 20 O 3.879196 4.478972 4.932698 4.050252 3.761652 21 C 3.996170 4.934826 4.704187 3.756191 3.819249 22 H 5.050565 6.002818 5.743977 4.803433 4.770415 23 H 3.349512 4.466623 4.313013 3.172908 3.003307 6 7 8 9 10 6 H 0.000000 7 C 3.948187 0.000000 8 H 4.324171 1.111982 0.000000 9 H 4.947619 1.105955 1.773550 0.000000 10 C 3.492986 1.541417 2.180159 2.176892 0.000000 11 H 4.240221 2.177118 2.377505 2.635152 1.107249 12 H 4.002197 2.181363 3.061381 2.379091 1.110958 13 H 2.506263 3.490141 3.839467 4.342127 2.204334 14 H 4.303541 2.203466 2.672559 2.432971 3.489451 15 C 3.517817 4.748765 4.223632 5.809809 4.757605 16 H 3.904175 4.842990 4.266238 5.870693 4.623637 17 C 3.985806 4.618080 4.004842 5.604253 5.051225 18 H 4.776612 4.563339 3.785249 5.423742 5.253000 19 O 2.972783 5.400647 5.122743 6.502561 5.231354 20 O 3.864920 5.202399 4.810256 6.183798 5.690774 21 C 3.198948 5.657913 5.446773 6.717672 5.789167 22 H 4.144249 6.747118 6.497286 7.802961 6.868341 23 H 2.509606 5.366714 5.371090 6.398490 5.459986 11 12 13 14 15 11 H 0.000000 12 H 1.771209 0.000000 13 H 2.434921 2.672506 0.000000 14 H 4.341743 3.842417 5.008298 0.000000 15 C 4.877295 5.793971 4.122000 5.373293 0.000000 16 H 4.514426 5.669892 3.846784 5.868882 1.067462 17 C 5.291646 6.090779 4.926172 4.786926 1.345677 18 H 5.428701 6.305544 5.521596 4.648578 2.246380 19 O 5.523564 6.138662 4.152446 5.810074 1.403230 20 O 6.151548 6.620279 5.466298 4.841628 2.260797 21 C 6.282890 6.640975 5.032545 5.493802 2.288685 22 H 7.328673 7.718104 5.986772 6.506930 3.002898 23 H 6.113950 6.180771 4.722857 5.028714 2.982084 16 17 18 19 20 16 H 0.000000 17 C 2.245175 0.000000 18 H 2.900581 1.068208 0.000000 19 O 2.064685 2.260850 3.322452 0.000000 20 O 3.321598 1.403941 2.065642 2.334342 0.000000 21 C 3.259609 2.289277 3.260764 1.458162 1.458492 22 H 3.908955 3.003566 3.910122 2.083366 2.082948 23 H 3.883772 2.983401 3.886203 2.079675 2.082676 21 22 23 21 C 0.000000 22 H 1.096995 0.000000 23 H 1.097062 1.868687 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 1.216607 0.845478 1.156263 2 6 0 2.010101 1.434952 0.248006 3 6 0 1.747327 -1.390878 0.341557 4 6 0 0.992899 -0.601985 1.122218 5 1 0 0.718765 1.404919 1.944089 6 1 0 0.190837 -0.994070 1.744388 7 6 0 2.667699 0.652479 -0.852189 8 1 0 2.033342 0.742499 -1.761031 9 1 0 3.645176 1.099378 -1.112874 10 6 0 2.858306 -0.837246 -0.505272 11 1 0 2.958615 -1.423770 -1.439043 12 1 0 3.814109 -0.972241 0.044679 13 1 0 1.614671 -2.468413 0.302041 14 1 0 2.193115 2.505991 0.240754 15 6 0 -1.860865 -0.754616 -1.103106 16 1 0 -1.545397 -1.579152 -1.703185 17 6 0 -1.933808 0.582419 -1.236756 18 1 0 -1.703138 1.302798 -1.991021 19 8 0 -2.320825 -1.151205 0.161888 20 8 0 -2.449610 1.168049 -0.069693 21 6 0 -2.693043 0.072582 0.861914 22 1 0 -3.767898 0.035052 1.077959 23 1 0 -2.020060 0.193136 1.719880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9095313 0.6029891 0.5748290 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 350.1439166842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001195 0.000807 -0.000167 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.571293268217E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9985 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 0.000107751 0.000076190 0.000101348 2 6 -0.000295671 0.000030999 0.000314485 3 6 0.000375163 0.000009711 -0.000197345 4 6 -0.000408610 0.000209282 0.000216826 5 1 -0.000161882 0.000044378 -0.000143882 6 1 0.000440537 -0.000109053 -0.000140170 7 6 -0.000391264 -0.000732696 -0.000192857 8 1 0.000383741 0.000158715 -0.000070052 9 1 0.000388127 0.000107933 -0.000150063 10 6 -0.000547846 0.000208570 -0.000321282 11 1 0.000104605 0.000123078 0.000136636 12 1 0.000185539 -0.000127417 0.000258466 13 1 -0.000024095 -0.000119209 -0.000118899 14 1 -0.000033600 0.000013711 0.000031987 15 6 0.000126218 0.000597537 -0.000202501 16 1 0.000239243 -0.000135593 -0.000130992 17 6 -0.000173743 -0.000183773 0.000230441 18 1 0.000035879 -0.000203906 0.000120471 19 8 -0.000258260 -0.000067117 -0.000067813 20 8 -0.000022898 -0.000451975 -0.000266550 21 6 0.000115551 0.000257849 -0.000137290 22 1 -0.000036860 -0.000002534 0.000111167 23 1 -0.000147627 0.000295319 0.000617867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732696 RMS 0.000249426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000458964 RMS 0.000125582 Search for a local minimum. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 38 39 40 41 DE= -1.49D-05 DEPred=-9.51D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 9.41D-02 DXNew= 1.4752D+00 2.8227D-01 Trust test= 1.57D+00 RLast= 9.41D-02 DXMaxT set to 8.77D-01 ITU= 1 1 1 1 1 1 0 -1 0 0 0 0 0 0 0 0 0 1 0 -1 ITU= 1 0 0 -1 -1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00016 0.00064 0.00126 0.00361 0.00588 Eigenvalues --- 0.00638 0.01013 0.01160 0.01505 0.01749 Eigenvalues --- 0.01798 0.01832 0.01950 0.02246 0.02594 Eigenvalues --- 0.02698 0.03148 0.03321 0.03870 0.04516 Eigenvalues --- 0.05018 0.05230 0.05464 0.05833 0.06758 Eigenvalues --- 0.07465 0.07718 0.07856 0.08785 0.09110 Eigenvalues --- 0.11667 0.12363 0.15103 0.16058 0.16169 Eigenvalues --- 0.17672 0.19540 0.19843 0.21583 0.23127 Eigenvalues --- 0.27704 0.30129 0.31016 0.31574 0.32042 Eigenvalues --- 0.32492 0.32616 0.33105 0.33216 0.33928 Eigenvalues --- 0.34195 0.34770 0.35033 0.35503 0.35820 Eigenvalues --- 0.36565 0.37042 0.41920 0.43021 0.53603 Eigenvalues --- 0.58076 0.68701 0.87748 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-4.05767180D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.01467 -0.73000 -0.68229 0.36611 0.03151 Iteration 1 RMS(Cart)= 0.01574737 RMS(Int)= 0.00016185 Iteration 2 RMS(Cart)= 0.00018235 RMS(Int)= 0.00006379 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53677 -0.00015 -0.00022 0.00002 -0.00020 2.53657 R2 2.76853 0.00002 -0.00013 0.00037 0.00033 2.76886 R3 2.05406 0.00003 -0.00053 -0.00001 -0.00046 2.05361 R4 2.83782 0.00045 -0.00119 -0.00015 -0.00134 2.83648 R5 2.05335 0.00001 0.00016 0.00017 0.00033 2.05368 R6 2.53600 0.00039 0.00032 -0.00002 0.00028 2.53628 R7 2.83956 -0.00018 0.00108 0.00007 0.00115 2.84071 R8 2.05298 0.00014 -0.00001 0.00009 0.00008 2.05305 R9 2.05636 -0.00018 0.00249 -0.00004 0.00243 2.05879 R10 5.67543 -0.00014 -0.02867 -0.00279 -0.03152 5.64391 R11 4.74247 0.00021 -0.00005 0.01826 0.01816 4.76063 R12 2.10134 -0.00009 0.00027 0.00001 0.00032 2.10166 R13 2.08995 0.00041 -0.00054 0.00009 -0.00045 2.08950 R14 2.91286 -0.00029 0.00098 0.00009 0.00108 2.91394 R15 7.15308 0.00008 0.01501 0.02964 0.04471 7.19780 R16 2.09240 -0.00016 0.00133 0.00016 0.00148 2.09388 R17 2.09941 0.00032 -0.00118 -0.00019 -0.00137 2.09803 R18 8.53103 -0.00007 0.00876 0.02209 0.03082 8.56185 R19 2.01721 0.00025 -0.00123 0.00007 -0.00115 2.01606 R20 2.54296 -0.00046 0.00009 -0.00009 0.00001 2.54297 R21 2.65172 0.00030 -0.00126 0.00004 -0.00124 2.65048 R22 2.01862 -0.00014 -0.00011 -0.00003 -0.00014 2.01848 R23 2.65306 -0.00017 0.00059 -0.00019 0.00044 2.65350 R24 2.75553 0.00019 -0.00123 -0.00016 -0.00141 2.75412 R25 2.75615 -0.00024 0.00077 0.00000 0.00077 2.75692 R26 2.07302 0.00004 0.00024 -0.00003 0.00021 2.07323 R27 2.07315 0.00034 -0.00087 -0.00038 -0.00127 2.07188 A1 2.10411 -0.00010 0.00050 -0.00005 0.00042 2.10453 A2 2.13544 0.00000 0.00131 0.00050 0.00172 2.13716 A3 2.04363 0.00011 -0.00181 -0.00045 -0.00215 2.04148 A4 2.12437 0.00008 0.00003 0.00008 0.00014 2.12450 A5 2.13757 -0.00009 0.00011 0.00009 0.00018 2.13775 A6 2.02078 0.00001 -0.00015 -0.00017 -0.00032 2.02046 A7 2.12573 0.00000 0.00031 -0.00001 0.00032 2.12606 A8 2.13598 0.00005 0.00007 0.00010 0.00016 2.13614 A9 2.02108 -0.00005 -0.00036 -0.00011 -0.00048 2.02060 A10 2.10421 0.00000 -0.00066 -0.00008 -0.00073 2.10348 A11 2.04345 0.00001 -0.00147 -0.00058 -0.00204 2.04141 A12 2.13548 0.00000 0.00211 0.00066 0.00275 2.13823 A13 1.72734 0.00002 0.01147 0.00827 0.01971 1.74705 A14 2.06383 0.00000 0.00685 0.00336 0.00992 2.07376 A15 1.88262 0.00007 0.00122 0.00004 0.00119 1.88382 A16 1.92748 0.00003 -0.00073 0.00016 -0.00056 1.92692 A17 1.97452 -0.00004 0.00044 -0.00013 0.00035 1.97486 A18 1.85338 -0.00008 0.00010 -0.00045 -0.00032 1.85307 A19 1.90999 0.00002 -0.00067 0.00026 -0.00038 1.90962 A20 1.91165 -0.00001 -0.00037 0.00010 -0.00030 1.91134 A21 2.24563 -0.00022 -0.00680 -0.00269 -0.00962 2.23601 A22 1.97305 0.00006 -0.00061 0.00008 -0.00053 1.97253 A23 1.92525 0.00011 -0.00058 -0.00019 -0.00080 1.92445 A24 1.88846 -0.00011 0.00179 -0.00018 0.00162 1.89009 A25 1.91065 -0.00011 -0.00104 0.00017 -0.00087 1.90978 A26 1.91265 0.00007 0.00044 -0.00011 0.00033 1.91299 A27 1.84955 -0.00002 0.00009 0.00023 0.00033 1.84988 A28 1.54799 -0.00006 -0.00564 -0.00433 -0.01013 1.53786 A29 2.38569 0.00000 0.00056 0.00010 0.00067 2.38636 A30 1.96637 0.00013 -0.00132 -0.00010 -0.00142 1.96495 A31 1.93112 -0.00013 0.00076 0.00000 0.00076 1.93188 A32 1.80840 0.00001 0.00013 0.00023 0.00030 1.80869 A33 2.38689 -0.00014 0.00033 -0.00019 0.00012 2.38701 A34 1.93030 0.00012 -0.00042 0.00016 -0.00025 1.93004 A35 1.96600 0.00002 0.00009 0.00003 0.00012 1.96612 A36 1.64129 0.00015 0.00452 0.00265 0.00709 1.64838 A37 1.85381 0.00004 -0.00011 -0.00015 -0.00026 1.85355 A38 1.85354 0.00021 -0.00076 -0.00019 -0.00098 1.85256 A39 1.85576 -0.00024 0.00064 0.00024 0.00090 1.85666 A40 1.89225 0.00001 -0.00088 -0.00013 -0.00103 1.89122 A41 1.88713 0.00017 0.00103 -0.00003 0.00097 1.88810 A42 1.89129 0.00008 -0.00079 0.00027 -0.00047 1.89082 A43 1.89085 0.00006 -0.00116 -0.00027 -0.00155 1.88929 A44 2.03846 -0.00009 0.00115 -0.00004 0.00120 2.03966 A45 0.91063 0.00004 0.00286 -0.00108 0.00178 0.91241 A46 2.29447 -0.00012 -0.00185 0.00001 -0.00211 2.29236 A47 2.08987 -0.00023 -0.02200 -0.01156 -0.03351 2.05637 D1 0.02806 -0.00004 -0.00235 0.00044 -0.00189 0.02617 D2 3.13538 0.00001 -0.00250 0.00054 -0.00198 3.13340 D3 -3.11848 -0.00003 -0.00335 0.00042 -0.00289 -3.12137 D4 -0.01117 0.00002 -0.00350 0.00052 -0.00297 -0.01414 D5 0.20317 -0.00004 0.00288 -0.00004 0.00287 0.20604 D6 -2.92805 -0.00008 0.00548 -0.00069 0.00485 -2.92320 D7 -2.93372 -0.00004 0.00382 -0.00002 0.00380 -2.92992 D8 0.21824 -0.00009 0.00642 -0.00067 0.00578 0.22403 D9 2.34313 0.00008 0.00201 0.00156 0.00355 2.34668 D10 -0.80325 0.00008 0.00104 0.00154 0.00259 -0.80066 D11 1.68224 0.00009 0.00139 -0.00022 0.00115 1.68338 D12 -2.58260 0.00005 0.00182 -0.00065 0.00114 -2.58146 D13 -0.43290 0.00004 0.00110 -0.00049 0.00057 -0.43233 D14 -1.42724 0.00005 0.00153 -0.00031 0.00121 -1.42603 D15 0.59111 0.00000 0.00195 -0.00074 0.00121 0.59232 D16 2.74081 -0.00001 0.00123 -0.00059 0.00064 2.74145 D17 0.01871 0.00005 -0.00215 -0.00025 -0.00244 0.01626 D18 -3.13382 0.00010 -0.00491 0.00042 -0.00457 -3.13839 D19 3.12910 0.00002 -0.00152 -0.00105 -0.00256 3.12654 D20 -0.02342 0.00006 -0.00428 -0.00037 -0.00469 -0.02811 D21 -0.42348 -0.00008 0.00136 0.00013 0.00151 -0.42197 D22 -2.56915 -0.00006 0.00358 -0.00001 0.00361 -2.56554 D23 1.69815 -0.00003 0.00277 -0.00008 0.00273 1.70088 D24 2.74738 -0.00005 0.00076 0.00088 0.00161 2.74899 D25 0.60170 -0.00003 0.00298 0.00073 0.00371 0.60542 D26 -1.41418 0.00000 0.00217 0.00066 0.00283 -1.41135 D27 0.79703 -0.00008 -0.02125 -0.00827 -0.02939 0.76764 D28 -2.33399 -0.00012 -0.01859 -0.00893 -0.02734 -2.36133 D29 0.79876 -0.00016 -0.00704 -0.00472 -0.01165 0.78711 D30 -0.92472 0.00008 0.02215 0.01327 0.03549 -0.88923 D31 -0.80035 0.00006 0.01289 0.00575 0.01874 -0.78161 D32 1.31949 0.00005 0.02334 0.01204 0.03546 1.35495 D33 -0.48760 -0.00006 -0.00639 -0.00787 -0.01424 -0.50184 D34 -2.55405 -0.00008 -0.00621 -0.00784 -0.01402 -2.56807 D35 1.66726 -0.00004 -0.00548 -0.00784 -0.01329 1.65397 D36 0.59987 0.00000 -0.00064 0.00022 -0.00040 0.59946 D37 2.75362 0.00009 -0.00259 0.00016 -0.00245 2.75117 D38 -1.50807 0.00005 -0.00283 0.00048 -0.00236 -1.51043 D39 -1.49974 -0.00009 -0.00202 0.00007 -0.00189 -1.50162 D40 0.65402 0.00001 -0.00397 0.00002 -0.00393 0.65009 D41 2.67551 -0.00004 -0.00421 0.00033 -0.00384 2.67167 D42 2.75829 0.00001 -0.00156 0.00041 -0.00112 2.75717 D43 -1.37113 0.00010 -0.00351 0.00035 -0.00317 -1.37430 D44 0.65035 0.00005 -0.00374 0.00067 -0.00307 0.64728 D45 -0.78217 0.00003 0.01488 0.01390 0.02884 -0.75333 D46 0.71260 0.00001 -0.00997 -0.00683 -0.01679 0.69581 D47 -1.46912 -0.00006 -0.00806 -0.00693 -0.01496 -1.48408 D48 2.75279 -0.00007 -0.00809 -0.00702 -0.01509 2.73771 D49 0.37354 -0.00003 0.01351 0.00825 0.02176 0.39530 D50 1.35066 -0.00003 -0.00374 -0.00191 -0.00564 1.34502 D51 -1.78805 -0.00001 -0.00388 -0.00288 -0.00670 -1.79475 D52 0.00053 0.00001 -0.00454 -0.00207 -0.00664 -0.00611 D53 -3.14027 0.00001 -0.00104 -0.00116 -0.00219 3.14072 D54 3.13928 -0.00001 -0.00441 -0.00111 -0.00560 3.13368 D55 -0.00152 -0.00001 -0.00091 -0.00020 -0.00115 -0.00267 D56 3.12772 -0.00007 0.00454 0.00244 0.00698 3.13470 D57 -0.01176 -0.00006 0.00444 0.00173 0.00620 -0.00555 D58 -1.18378 0.00007 0.00020 -0.00171 -0.00156 -1.18534 D59 1.95701 0.00007 -0.00335 -0.00262 -0.00607 1.95094 D60 0.01413 0.00008 -0.00304 -0.00141 -0.00441 0.00972 D61 -3.12687 0.00008 -0.00044 -0.00074 -0.00111 -3.12799 D62 0.01978 0.00010 -0.00608 -0.00251 -0.00860 0.01118 D63 2.05012 0.00007 -0.00711 -0.00214 -0.00919 2.04093 D64 -2.00754 0.00007 -0.00557 -0.00230 -0.00773 -2.01527 D65 -0.02063 -0.00011 0.00558 0.00239 0.00796 -0.01268 D66 -2.05162 -0.00003 0.00666 0.00229 0.00892 -2.04270 D67 2.00418 -0.00001 0.00654 0.00234 0.00879 2.01297 D68 1.48040 -0.00012 -0.01518 -0.01000 -0.02528 1.45511 D69 0.36260 0.00002 -0.00322 -0.00041 -0.00348 0.35911 D70 -0.52396 0.00005 -0.01587 -0.01012 -0.02604 -0.55000 D71 -1.64176 0.00019 -0.00391 -0.00053 -0.00424 -1.64601 D72 -2.66424 -0.00004 -0.01470 -0.01023 -0.02501 -2.68925 D73 2.50114 0.00010 -0.00273 -0.00064 -0.00321 2.49793 Item Value Threshold Converged? Maximum Force 0.000459 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.067092 0.001800 NO RMS Displacement 0.015774 0.001200 NO Predicted change in Energy=-1.351798D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012360 0.734768 1.370037 2 6 0 1.919678 1.415518 0.652321 3 6 0 1.697775 -1.406423 0.426053 4 6 0 0.821213 -0.702550 1.159230 5 1 0 0.394664 1.208049 2.128603 6 1 0 -0.060452 -1.155237 1.611642 7 6 0 2.746412 0.750542 -0.409430 8 1 0 2.252777 0.929250 -1.389873 9 1 0 3.743058 1.224836 -0.475418 10 6 0 2.911621 -0.766460 -0.187748 11 1 0 3.157150 -1.255068 -1.151447 12 1 0 3.779064 -0.953154 0.479562 13 1 0 1.593182 -2.475240 0.261684 14 1 0 2.081730 2.482770 0.777881 15 6 0 -1.694217 -0.668355 -1.404295 16 1 0 -1.286028 -1.439251 -2.018520 17 6 0 -1.773619 0.674492 -1.440596 18 1 0 -1.453128 1.455596 -2.094869 19 8 0 -2.313101 -1.170302 -0.250066 20 8 0 -2.455103 1.159394 -0.312700 21 6 0 -2.807257 -0.011624 0.482969 22 1 0 -3.901156 -0.076841 0.535658 23 1 0 -2.267909 0.045873 1.435793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342298 0.000000 3 C 2.438360 2.839681 0.000000 4 C 1.465216 2.439219 1.342143 0.000000 5 H 1.086722 2.132631 3.381159 2.184494 0.000000 6 H 2.186645 3.383783 2.135433 1.089465 2.461605 7 C 2.484691 1.500999 2.539718 2.877249 3.490221 8 H 3.032089 2.125552 3.010147 3.348144 3.988732 9 H 3.332054 2.152410 3.452441 3.863168 4.241809 10 C 2.878815 2.539822 1.503238 2.487617 3.949587 11 H 3.862312 3.452093 2.154342 3.331832 4.945402 12 H 3.361053 3.016251 2.130746 3.045264 4.341002 13 H 3.445280 3.923926 1.086429 2.131656 4.299820 14 H 2.133006 1.086763 3.923904 3.446823 2.509094 15 C 4.122042 4.651068 3.924351 3.591687 4.512835 16 H 4.635867 5.055655 3.857473 3.883463 5.199188 17 C 3.957899 4.309276 4.457035 3.922816 4.210144 18 H 4.313212 4.350227 4.947160 4.518781 4.616636 19 O 4.160855 5.041545 4.074312 3.468260 4.318172 20 O 3.877526 4.487268 4.937162 4.045696 3.752799 21 C 3.991674 4.940579 4.716356 3.755063 3.801054 22 H 5.049509 6.010229 5.755679 4.804282 4.758413 23 H 3.352471 4.475001 4.342279 3.190501 2.986626 6 7 8 9 10 6 H 0.000000 7 C 3.949077 0.000000 8 H 4.324951 1.112151 0.000000 9 H 4.948459 1.105718 1.773284 0.000000 10 C 3.496021 1.541990 2.180508 2.176993 0.000000 11 H 4.242356 2.177560 2.376128 2.636328 1.108033 12 H 4.008032 2.181572 3.060683 2.378428 1.110232 13 H 2.509840 3.490846 3.840997 4.342332 2.204586 14 H 4.303393 2.202753 2.672422 2.431700 3.489793 15 C 3.464407 4.766782 4.258088 5.831890 4.764804 16 H 3.841975 4.862606 4.304432 5.896628 4.628675 17 C 3.949557 4.636783 4.034766 5.627447 5.059391 18 H 4.742807 4.579731 3.808909 5.447588 5.256013 19 O 2.922433 5.414214 5.153108 6.516481 5.240676 20 O 3.846422 5.218455 4.835018 6.200641 5.703179 21 C 3.182246 5.676311 5.476927 6.734535 5.807340 22 H 4.131791 6.765199 6.526162 7.819888 6.885697 23 H 2.519217 5.389325 5.403827 6.416728 5.488470 11 12 13 14 15 11 H 0.000000 12 H 1.771474 0.000000 13 H 2.435520 2.672508 0.000000 14 H 4.341689 3.843892 5.008693 0.000000 15 C 4.893253 5.795415 4.104548 5.380451 0.000000 16 H 4.530736 5.668497 3.816078 5.877406 1.066851 17 C 5.302762 6.096599 4.914663 4.801585 1.345682 18 H 5.430691 6.309168 5.503164 4.669368 2.246372 19 O 5.544666 6.139543 4.150156 5.806561 1.402573 20 O 6.166888 6.629885 5.470748 4.850108 2.260794 21 C 6.308060 6.653278 5.047993 5.496469 2.287339 22 H 7.352158 7.730256 6.001261 6.511928 2.997313 23 H 6.149595 6.203089 4.758420 5.028984 2.984182 16 17 18 19 20 16 H 0.000000 17 C 2.244917 0.000000 18 H 2.900671 1.068135 0.000000 19 O 2.062678 2.260899 3.322377 0.000000 20 O 3.321071 1.404172 2.065869 2.334859 0.000000 21 C 3.257254 2.288944 3.260621 1.457417 1.458899 22 H 3.901139 2.999416 3.906517 2.082052 2.083041 23 H 3.886124 2.985481 3.888029 2.079241 2.081394 21 22 23 21 C 0.000000 22 H 1.097108 0.000000 23 H 1.096392 1.868903 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 1.205944 0.845745 1.147344 2 6 0 2.012232 1.435872 0.251012 3 6 0 1.745920 -1.389966 0.337641 4 6 0 0.980026 -0.601406 1.107657 5 1 0 0.698668 1.402430 1.930758 6 1 0 0.164736 -0.990984 1.716316 7 6 0 2.684744 0.654886 -0.840221 8 1 0 2.064646 0.746355 -1.758911 9 1 0 3.666105 1.101505 -1.085317 10 6 0 2.869699 -0.836089 -0.493061 11 1 0 2.980501 -1.420998 -1.427589 12 1 0 3.818002 -0.973152 0.067786 13 1 0 1.614104 -2.467550 0.295618 14 1 0 2.195751 2.507020 0.247256 15 6 0 -1.857349 -0.769962 -1.088045 16 1 0 -1.539925 -1.604728 -1.671637 17 6 0 -1.933310 0.564191 -1.246561 18 1 0 -1.699390 1.271485 -2.012020 19 8 0 -2.318063 -1.145026 0.182498 20 8 0 -2.454012 1.169700 -0.091603 21 6 0 -2.702481 0.088827 0.856216 22 1 0 -3.779684 0.049801 1.060560 23 1 0 -2.039467 0.228830 1.718125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9203158 0.6022550 0.5732942 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 350.1831262607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003151 0.001293 -0.000092 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.571512841298E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9985 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 0.000012096 -0.000157394 0.000172704 2 6 -0.000527383 0.000292745 0.000525989 3 6 0.000403198 0.000131270 -0.000065706 4 6 -0.000517408 0.000098527 0.000152296 5 1 -0.000193560 0.000291619 -0.000146530 6 1 0.001071572 -0.000092747 -0.000457067 7 6 -0.000187261 -0.001200388 -0.000511175 8 1 0.000374391 0.000155551 0.000046045 9 1 0.000545227 0.000143173 -0.000190163 10 6 -0.001089099 0.000266594 -0.000706770 11 1 0.000034668 0.000252861 0.000488609 12 1 0.000300109 -0.000190665 0.000440814 13 1 -0.000057617 -0.000052848 -0.000149295 14 1 -0.000045312 -0.000046002 0.000097741 15 6 0.000289651 0.000770695 -0.000531810 16 1 0.000501138 -0.000312698 -0.000411096 17 6 -0.000111358 -0.000074500 0.000413269 18 1 -0.000029893 -0.000193424 0.000053202 19 8 -0.000423689 -0.000334542 0.000096266 20 8 -0.000022591 -0.000779382 -0.000459467 21 6 -0.000193842 0.000755365 -0.000016365 22 1 -0.000069262 0.000062699 0.000248128 23 1 -0.000063775 0.000213489 0.000910380 ------------------------------------------------------------------- Cartesian Forces: Max 0.001200388 RMS 0.000412773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000802412 RMS 0.000216306 Search for a local minimum. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 DE= -2.20D-05 DEPred=-1.35D-05 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 1.4752D+00 3.8479D-01 Trust test= 1.62D+00 RLast= 1.28D-01 DXMaxT set to 8.77D-01 ITU= 1 1 1 1 1 1 1 0 -1 0 0 0 0 0 0 0 0 0 1 0 ITU= -1 1 0 0 -1 -1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00016 0.00066 0.00073 0.00333 0.00557 Eigenvalues --- 0.00635 0.01013 0.01173 0.01456 0.01739 Eigenvalues --- 0.01798 0.01824 0.01931 0.02238 0.02555 Eigenvalues --- 0.02706 0.03173 0.03305 0.03932 0.04505 Eigenvalues --- 0.05033 0.05225 0.05466 0.05826 0.06730 Eigenvalues --- 0.07567 0.07716 0.07837 0.08848 0.09125 Eigenvalues --- 0.11692 0.12342 0.15091 0.16059 0.16173 Eigenvalues --- 0.17589 0.19568 0.19869 0.21596 0.23137 Eigenvalues --- 0.27614 0.30319 0.31026 0.31653 0.32034 Eigenvalues --- 0.32537 0.32625 0.33113 0.33243 0.33951 Eigenvalues --- 0.34197 0.34823 0.35038 0.35503 0.35774 Eigenvalues --- 0.36621 0.37034 0.41891 0.43059 0.53611 Eigenvalues --- 0.58830 0.69018 1.17302 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-7.93957332D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.89465 -2.72111 0.76907 0.02153 0.03586 Iteration 1 RMS(Cart)= 0.03204942 RMS(Int)= 0.00061673 Iteration 2 RMS(Cart)= 0.00070875 RMS(Int)= 0.00023179 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00023179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53657 -0.00024 -0.00027 -0.00025 -0.00049 2.53608 R2 2.76886 -0.00003 0.00051 -0.00019 0.00059 2.76944 R3 2.05361 0.00004 -0.00049 -0.00031 -0.00051 2.05310 R4 2.83648 0.00080 -0.00181 -0.00002 -0.00186 2.83462 R5 2.05368 -0.00004 0.00057 -0.00004 0.00054 2.05422 R6 2.53628 0.00010 0.00024 0.00006 0.00025 2.53653 R7 2.84071 -0.00042 0.00112 0.00060 0.00173 2.84244 R8 2.05305 0.00008 0.00027 -0.00005 0.00022 2.05327 R9 2.05879 -0.00064 0.00292 0.00010 0.00299 2.06179 R10 5.64391 -0.00023 -0.03514 -0.01022 -0.04547 5.59843 R11 4.76063 0.00043 0.04352 0.02065 0.06402 4.82465 R12 2.10166 -0.00012 0.00023 0.00014 0.00050 2.10216 R13 2.08950 0.00056 -0.00016 -0.00014 -0.00030 2.08920 R14 2.91394 -0.00052 0.00109 0.00004 0.00120 2.91513 R15 7.19780 0.00016 0.05493 0.03586 0.09099 7.28879 R16 2.09388 -0.00048 0.00184 0.00009 0.00191 2.09579 R17 2.09803 0.00053 -0.00155 -0.00004 -0.00158 2.09645 R18 8.56185 -0.00023 0.02219 0.02609 0.04808 8.60993 R19 2.01606 0.00056 -0.00132 0.00004 -0.00129 2.01476 R20 2.54297 -0.00042 -0.00016 0.00024 0.00006 2.54303 R21 2.65048 0.00077 -0.00142 0.00028 -0.00125 2.64923 R22 2.01848 -0.00011 -0.00030 0.00015 -0.00017 2.01831 R23 2.65350 -0.00015 0.00038 0.00008 0.00060 2.65410 R24 2.75412 0.00053 -0.00181 0.00014 -0.00170 2.75241 R25 2.75692 -0.00030 0.00076 0.00028 0.00106 2.75798 R26 2.07323 0.00008 0.00024 0.00007 0.00031 2.07354 R27 2.07188 0.00061 -0.00165 -0.00008 -0.00172 2.07016 A1 2.10453 -0.00018 0.00060 0.00018 0.00069 2.10522 A2 2.13716 -0.00008 0.00213 0.00075 0.00267 2.13983 A3 2.04148 0.00026 -0.00274 -0.00093 -0.00337 2.03811 A4 2.12450 0.00000 0.00078 -0.00012 0.00066 2.12516 A5 2.13775 -0.00010 0.00005 0.00003 0.00009 2.13784 A6 2.02046 0.00010 -0.00082 0.00008 -0.00074 2.01972 A7 2.12606 0.00002 0.00078 -0.00015 0.00067 2.12673 A8 2.13614 0.00002 0.00014 0.00005 0.00017 2.13631 A9 2.02060 -0.00004 -0.00093 0.00011 -0.00084 2.01976 A10 2.10348 0.00011 -0.00087 -0.00005 -0.00089 2.10259 A11 2.04141 0.00001 -0.00261 -0.00103 -0.00373 2.03767 A12 2.13823 -0.00012 0.00345 0.00108 0.00460 2.14283 A13 1.74705 -0.00007 0.02646 0.01259 0.03877 1.78582 A14 2.07376 0.00001 0.00799 0.00565 0.01269 2.08645 A15 1.88382 0.00009 0.00180 0.00017 0.00160 1.88542 A16 1.92692 0.00003 -0.00100 0.00013 -0.00079 1.92612 A17 1.97486 -0.00008 0.00105 -0.00022 0.00091 1.97577 A18 1.85307 -0.00007 -0.00128 -0.00021 -0.00139 1.85167 A19 1.90962 0.00003 0.00000 -0.00019 0.00005 1.90967 A20 1.91134 0.00001 -0.00067 0.00032 -0.00049 1.91085 A21 2.23601 -0.00018 -0.01423 -0.00311 -0.01804 2.21797 A22 1.97253 0.00011 0.00017 -0.00009 0.00002 1.97255 A23 1.92445 0.00019 -0.00103 -0.00012 -0.00128 1.92318 A24 1.89009 -0.00016 0.00146 0.00038 0.00193 1.89202 A25 1.90978 -0.00018 -0.00118 -0.00024 -0.00133 1.90845 A26 1.91299 0.00009 0.00032 0.00000 0.00032 1.91330 A27 1.84988 -0.00005 0.00030 0.00010 0.00040 1.85029 A28 1.53786 0.00007 -0.01090 -0.00634 -0.01786 1.52000 A29 2.38636 0.00007 0.00104 0.00015 0.00116 2.38752 A30 1.96495 0.00024 -0.00191 -0.00007 -0.00196 1.96298 A31 1.93188 -0.00030 0.00088 -0.00008 0.00080 1.93268 A32 1.80869 -0.00017 0.00187 0.00075 0.00223 1.81092 A33 2.38701 -0.00022 0.00004 -0.00022 -0.00032 2.38669 A34 1.93004 0.00017 -0.00021 -0.00005 -0.00024 1.92981 A35 1.96612 0.00006 0.00016 0.00027 0.00051 1.96663 A36 1.64838 0.00009 0.01232 0.00420 0.01607 1.66445 A37 1.85355 0.00011 -0.00046 0.00015 -0.00031 1.85324 A38 1.85256 0.00046 -0.00129 0.00018 -0.00123 1.85132 A39 1.85666 -0.00044 0.00119 -0.00017 0.00106 1.85772 A40 1.89122 0.00004 -0.00143 0.00001 -0.00151 1.88970 A41 1.88810 0.00025 0.00132 0.00014 0.00139 1.88948 A42 1.89082 0.00017 -0.00033 0.00007 -0.00008 1.89074 A43 1.88929 0.00012 -0.00201 0.00007 -0.00226 1.88703 A44 2.03966 -0.00018 0.00130 -0.00013 0.00143 2.04109 A45 0.91241 0.00004 0.00029 -0.00079 -0.00061 0.91180 A46 2.29236 -0.00007 -0.00222 0.00034 -0.00292 2.28944 A47 2.05637 -0.00029 -0.04384 -0.01803 -0.06143 1.99493 D1 0.02617 -0.00006 -0.00281 0.00095 -0.00177 0.02440 D2 3.13340 0.00004 -0.00257 0.00087 -0.00172 3.13168 D3 -3.12137 -0.00008 -0.00368 0.00107 -0.00242 -3.12379 D4 -0.01414 0.00003 -0.00344 0.00099 -0.00237 -0.01651 D5 0.20604 -0.00002 0.00093 0.00053 0.00150 0.20753 D6 -2.92320 -0.00011 0.00306 0.00049 0.00369 -2.91950 D7 -2.92992 0.00000 0.00174 0.00041 0.00209 -2.92783 D8 0.22403 -0.00010 0.00387 0.00037 0.00429 0.22831 D9 2.34668 0.00013 0.00154 0.00252 0.00406 2.35074 D10 -0.80066 0.00011 0.00071 0.00264 0.00344 -0.79722 D11 1.68338 0.00012 0.00661 -0.00181 0.00477 1.68815 D12 -2.58146 0.00010 0.00556 -0.00190 0.00359 -2.57787 D13 -0.43233 0.00007 0.00469 -0.00155 0.00301 -0.42932 D14 -1.42603 0.00002 0.00637 -0.00173 0.00471 -1.42132 D15 0.59232 0.00000 0.00532 -0.00182 0.00353 0.59584 D16 2.74145 -0.00003 0.00445 -0.00147 0.00295 2.74440 D17 0.01626 0.00004 -0.00131 -0.00130 -0.00274 0.01352 D18 -3.13839 0.00014 -0.00361 -0.00127 -0.00514 3.13966 D19 3.12654 -0.00001 -0.00210 -0.00067 -0.00274 3.12381 D20 -0.02811 0.00010 -0.00440 -0.00064 -0.00514 -0.03325 D21 -0.42197 -0.00013 0.00369 0.00063 0.00443 -0.41754 D22 -2.56554 -0.00011 0.00586 0.00110 0.00709 -2.55845 D23 1.70088 -0.00006 0.00523 0.00083 0.00620 1.70708 D24 2.74899 -0.00009 0.00441 0.00004 0.00441 2.75339 D25 0.60542 -0.00007 0.00659 0.00051 0.00707 0.61249 D26 -1.41135 -0.00002 0.00595 0.00024 0.00618 -1.40517 D27 0.76764 -0.00011 -0.03411 -0.01455 -0.04831 0.71933 D28 -2.36133 -0.00021 -0.03190 -0.01458 -0.04601 -2.40734 D29 0.78711 -0.00032 -0.01262 -0.00746 -0.01964 0.76747 D30 -0.88923 0.00004 0.05109 0.02040 0.07178 -0.81745 D31 -0.78161 0.00006 0.02192 0.01003 0.03218 -0.74943 D32 1.35495 0.00015 0.04431 0.02083 0.06560 1.42056 D33 -0.50184 -0.00008 -0.02511 -0.01104 -0.03598 -0.53783 D34 -2.56807 -0.00012 -0.02418 -0.01116 -0.03513 -2.60320 D35 1.65397 -0.00011 -0.02267 -0.01132 -0.03381 1.62016 D36 0.59946 0.00001 -0.00501 0.00073 -0.00424 0.59522 D37 2.75117 0.00020 -0.00708 0.00033 -0.00686 2.74432 D38 -1.51043 0.00008 -0.00721 0.00031 -0.00695 -1.51738 D39 -1.50162 -0.00007 -0.00799 0.00080 -0.00691 -1.50854 D40 0.65009 0.00012 -0.01007 0.00040 -0.00953 0.64056 D41 2.67167 0.00000 -0.01020 0.00038 -0.00962 2.66205 D42 2.75717 0.00000 -0.00607 0.00098 -0.00499 2.75218 D43 -1.37430 0.00019 -0.00815 0.00058 -0.00761 -1.38191 D44 0.64728 0.00007 -0.00827 0.00056 -0.00770 0.63958 D45 -0.75333 -0.00006 0.04607 0.02070 0.06689 -0.68644 D46 0.69581 0.00002 -0.02383 -0.01113 -0.03495 0.66086 D47 -1.48408 -0.00013 -0.02253 -0.01077 -0.03318 -1.51726 D48 2.73771 -0.00011 -0.02246 -0.01069 -0.03309 2.70461 D49 0.39530 -0.00014 0.03356 0.01419 0.04784 0.44314 D50 1.34502 0.00006 -0.01125 -0.00470 -0.01597 1.32905 D51 -1.79475 0.00014 -0.01337 -0.00547 -0.01868 -1.81342 D52 -0.00611 0.00004 -0.00887 -0.00233 -0.01134 -0.01745 D53 3.14072 0.00002 -0.00320 -0.00119 -0.00435 3.13636 D54 3.13368 -0.00004 -0.00678 -0.00157 -0.00866 3.12502 D55 -0.00267 -0.00006 -0.00110 -0.00043 -0.00168 -0.00436 D56 3.13470 -0.00012 0.00845 0.00220 0.01061 -3.13787 D57 -0.00555 -0.00007 0.00689 0.00163 0.00863 0.00307 D58 -1.18534 0.00000 -0.00194 -0.00262 -0.00480 -1.19014 D59 1.95094 0.00002 -0.00770 -0.00379 -0.01188 1.93906 D60 0.00972 0.00016 -0.00517 -0.00097 -0.00599 0.00373 D61 -3.12799 0.00015 -0.00096 -0.00012 -0.00081 -3.12879 D62 0.01118 0.00016 -0.00972 -0.00215 -0.01189 -0.00071 D63 2.04093 0.00015 -0.01018 -0.00216 -0.01218 2.02876 D64 -2.01527 0.00012 -0.00863 -0.00222 -0.01048 -2.02575 D65 -0.01268 -0.00019 0.00910 0.00191 0.01094 -0.00174 D66 -2.04270 -0.00010 0.01031 0.00195 0.01219 -2.03051 D67 2.01297 -0.00007 0.01025 0.00202 0.01198 2.02495 D68 1.45511 -0.00010 -0.03550 -0.01464 -0.05042 1.40470 D69 0.35911 0.00007 -0.00418 -0.00069 -0.00434 0.35477 D70 -0.55000 0.00023 -0.03654 -0.01455 -0.05121 -0.60121 D71 -1.64601 0.00039 -0.00522 -0.00060 -0.00513 -1.65113 D72 -2.68925 0.00003 -0.03540 -0.01461 -0.05029 -2.73954 D73 2.49793 0.00020 -0.00408 -0.00066 -0.00421 2.49372 Item Value Threshold Converged? Maximum Force 0.000802 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.120085 0.001800 NO RMS Displacement 0.032216 0.001200 NO Predicted change in Energy=-1.804708D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.006940 0.725261 1.353847 2 6 0 1.928662 1.413328 0.662429 3 6 0 1.701144 -1.404323 0.390826 4 6 0 0.813503 -0.708223 1.118314 5 1 0 0.377327 1.186411 2.109696 6 1 0 -0.081758 -1.160091 1.548095 7 6 0 2.772510 0.762337 -0.393121 8 1 0 2.301034 0.959952 -1.381113 9 1 0 3.772108 1.233114 -0.430920 10 6 0 2.927704 -0.759514 -0.194197 11 1 0 3.183196 -1.232654 -1.164168 12 1 0 3.785123 -0.961608 0.480152 13 1 0 1.597301 -2.470713 0.210250 14 1 0 2.091407 2.478484 0.806042 15 6 0 -1.703018 -0.694117 -1.366362 16 1 0 -1.296386 -1.482609 -1.957665 17 6 0 -1.783881 0.647050 -1.441744 18 1 0 -1.458712 1.409324 -2.115479 19 8 0 -2.320726 -1.163743 -0.198781 20 8 0 -2.467921 1.163481 -0.329102 21 6 0 -2.826510 0.013157 0.494419 22 1 0 -3.920938 -0.054938 0.534349 23 1 0 -2.299398 0.101216 1.450703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342038 0.000000 3 C 2.438126 2.839839 0.000000 4 C 1.465527 2.439751 1.342275 0.000000 5 H 1.086453 2.133709 3.379188 2.182367 0.000000 6 H 2.185760 3.383589 2.139548 1.091050 2.456059 7 C 2.484051 1.500017 2.541026 2.878314 3.490105 8 H 3.034760 2.126093 3.014869 3.353013 3.992203 9 H 3.330084 2.150855 3.452569 3.862934 4.240453 10 C 2.879293 2.540301 1.504154 2.489008 3.949553 11 H 3.861336 3.451308 2.154983 3.331695 4.943982 12 H 3.365587 3.019932 2.132357 3.049915 4.345397 13 H 3.445372 3.924288 1.086544 2.131969 4.297766 14 H 2.133061 1.087046 3.924398 3.447557 2.511381 15 C 4.093659 4.663305 3.896207 3.536480 4.466229 16 H 4.598491 5.064808 3.808770 3.809587 5.144746 17 C 3.950965 4.335631 4.439802 3.890638 4.192190 18 H 4.310870 4.380763 4.917608 4.483791 4.612248 19 O 4.129449 5.043836 4.071973 3.430107 4.258143 20 O 3.885745 4.513923 4.949042 4.045495 3.747492 21 C 3.992624 4.959875 4.745486 3.762888 3.774945 22 H 5.056112 6.032415 5.783532 4.814844 4.743179 23 H 3.366108 4.496610 4.403899 3.233547 2.962562 6 7 8 9 10 6 H 0.000000 7 C 3.951063 0.000000 8 H 4.330421 1.112417 0.000000 9 H 4.949365 1.105556 1.772439 0.000000 10 C 3.500415 1.542623 2.181295 2.177067 0.000000 11 H 4.245181 2.177880 2.373351 2.639030 1.109045 12 H 4.016550 2.181737 3.059285 2.376347 1.109395 13 H 2.515314 3.492533 3.846706 4.342720 2.204938 14 H 4.302617 2.201603 2.670867 2.430180 3.490631 15 C 3.367443 4.806122 4.332274 5.879309 4.777220 16 H 3.724204 4.903417 4.386337 5.949432 4.634180 17 C 3.886144 4.676922 4.097330 5.677521 5.072852 18 H 4.681845 4.613930 3.857061 5.498205 5.256979 19 O 2.839818 5.448726 5.221940 6.551446 5.263976 20 O 3.823170 5.256152 4.887851 6.241248 5.729649 21 C 3.165502 5.718218 5.541277 6.773943 5.846553 22 H 4.121692 6.806643 6.588774 7.859629 6.923229 23 H 2.553097 5.437005 5.469971 6.456383 5.546994 11 12 13 14 15 11 H 0.000000 12 H 1.771883 0.000000 13 H 2.436571 2.671481 0.000000 14 H 4.341230 3.848261 5.009358 0.000000 15 C 4.919959 5.796625 4.066216 5.402073 0.000000 16 H 4.556179 5.660047 3.748284 5.899617 1.066166 17 C 5.318100 6.106985 4.886914 4.839891 1.345716 18 H 5.425159 6.313195 5.459205 4.720352 2.246180 19 O 5.588370 6.146805 4.150472 5.808821 1.401912 20 O 6.194668 6.653680 5.479443 4.879063 2.260896 21 C 6.357634 6.683118 5.081384 5.510068 2.285820 22 H 7.398695 7.759405 6.032576 6.529957 2.990053 23 H 6.218970 6.252437 4.830922 5.034496 2.987319 16 17 18 19 20 16 H 0.000000 17 C 2.244833 0.000000 18 H 2.900782 1.068042 0.000000 19 O 2.060248 2.261002 3.322269 0.000000 20 O 3.320618 1.404487 2.066418 2.335513 0.000000 21 C 3.254430 2.288585 3.260632 1.456515 1.459458 22 H 3.890585 2.994119 3.902334 2.080289 2.083591 23 H 3.889924 2.988301 3.890444 2.078791 2.079546 21 22 23 21 C 0.000000 22 H 1.097271 0.000000 23 H 1.095482 1.869085 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 1.191490 0.851138 1.128097 2 6 0 2.022328 1.438038 0.252699 3 6 0 1.743110 -1.386887 0.333480 4 6 0 0.959992 -0.595287 1.083012 5 1 0 0.666322 1.407040 1.899818 6 1 0 0.123689 -0.977315 1.670415 7 6 0 2.720558 0.655519 -0.819770 8 1 0 2.128509 0.751390 -1.756657 9 1 0 3.710365 1.097937 -1.036116 10 6 0 2.889550 -0.837503 -0.470468 11 1 0 3.016313 -1.421354 -1.404828 12 1 0 3.824445 -0.981013 0.109302 13 1 0 1.609944 -2.464348 0.289623 14 1 0 2.209202 2.508901 0.252863 15 6 0 -1.852155 -0.805855 -1.051040 16 1 0 -1.529413 -1.663885 -1.595404 17 6 0 -1.932915 0.519893 -1.267419 18 1 0 -1.691014 1.195076 -2.058826 19 8 0 -2.319382 -1.128933 0.230629 20 8 0 -2.466281 1.171735 -0.143494 21 6 0 -2.724880 0.128462 0.843789 22 1 0 -3.805759 0.088352 1.028442 23 1 0 -2.079760 0.311696 1.710002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9405547 0.5993466 0.5691604 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 350.1316724163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008664 0.002275 0.000138 Ang= 1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.571955435579E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9985 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 -0.000211213 -0.000581973 0.000285074 2 6 -0.000755660 0.000738611 0.000767969 3 6 0.000480723 0.000280056 0.000049025 4 6 -0.000606560 0.000126192 0.000085029 5 1 -0.000166580 0.000637335 -0.000135104 6 1 0.001809761 -0.000188971 -0.000886254 7 6 0.000140987 -0.001713238 -0.000978749 8 1 0.000321257 0.000096839 0.000230633 9 1 0.000719447 0.000166236 -0.000191652 10 6 -0.001808244 0.000285959 -0.001174181 11 1 -0.000059201 0.000386457 0.000943926 12 1 0.000397880 -0.000280100 0.000653618 13 1 -0.000079851 0.000064489 -0.000166631 14 1 -0.000080014 -0.000122728 0.000166220 15 6 0.000403535 0.000963635 -0.000918672 16 1 0.000853816 -0.000503005 -0.000712919 17 6 0.000011940 0.000000358 0.000659989 18 1 -0.000150176 -0.000158587 -0.000027087 19 8 -0.000592920 -0.000632952 0.000291165 20 8 -0.000033002 -0.001241868 -0.000704764 21 6 -0.000540564 0.001368361 0.000057001 22 1 -0.000102000 0.000195820 0.000396254 23 1 0.000046642 0.000113073 0.001310107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001809761 RMS 0.000653868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001291151 RMS 0.000348219 Search for a local minimum. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 DE= -4.43D-05 DEPred=-1.80D-05 R= 2.45D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 1.4752D+00 7.5387D-01 Trust test= 2.45D+00 RLast= 2.51D-01 DXMaxT set to 8.77D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 0 0 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00014 0.00033 0.00071 0.00318 0.00539 Eigenvalues --- 0.00631 0.01018 0.01179 0.01408 0.01731 Eigenvalues --- 0.01800 0.01817 0.01911 0.02181 0.02494 Eigenvalues --- 0.02674 0.03171 0.03310 0.03972 0.04547 Eigenvalues --- 0.05055 0.05179 0.05474 0.05928 0.06732 Eigenvalues --- 0.07722 0.07762 0.07898 0.08965 0.09122 Eigenvalues --- 0.11748 0.12337 0.15065 0.16062 0.16171 Eigenvalues --- 0.17561 0.19608 0.19954 0.21609 0.23136 Eigenvalues --- 0.27525 0.30443 0.31073 0.31698 0.31969 Eigenvalues --- 0.32581 0.32636 0.33055 0.33257 0.33989 Eigenvalues --- 0.34191 0.34866 0.35044 0.35507 0.35671 Eigenvalues --- 0.36646 0.37048 0.41805 0.43146 0.53598 Eigenvalues --- 0.59094 0.68689 1.48683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-1.72092240D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.90459 -0.46864 -3.61450 2.09231 0.08623 Iteration 1 RMS(Cart)= 0.08506534 RMS(Int)= 0.00402285 Iteration 2 RMS(Cart)= 0.00465338 RMS(Int)= 0.00179042 Iteration 3 RMS(Cart)= 0.00002043 RMS(Int)= 0.00179038 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00179038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53608 -0.00027 -0.00090 -0.00018 -0.00068 2.53541 R2 2.76944 -0.00014 0.00137 -0.00063 0.00270 2.77214 R3 2.05310 0.00003 -0.00064 -0.00067 0.00042 2.05352 R4 2.83462 0.00125 -0.00361 -0.00007 -0.00390 2.83072 R5 2.05422 -0.00011 0.00133 -0.00008 0.00126 2.05548 R6 2.53653 -0.00024 -0.00001 0.00033 -0.00037 2.53616 R7 2.84244 -0.00082 0.00221 0.00082 0.00272 2.84516 R8 2.05327 -0.00003 0.00078 -0.00019 0.00059 2.05386 R9 2.06179 -0.00113 0.00480 0.00085 0.00544 2.06723 R10 5.59843 -0.00033 -0.07185 -0.02264 -0.09506 5.50337 R11 4.82465 0.00072 0.16846 0.04074 0.20774 5.03239 R12 2.10216 -0.00017 0.00051 0.00015 0.00143 2.10359 R13 2.08920 0.00073 0.00037 -0.00033 0.00004 2.08924 R14 2.91513 -0.00077 0.00149 0.00040 0.00225 2.91739 R15 7.28879 0.00026 0.16275 0.05992 0.22423 7.51302 R16 2.09579 -0.00089 0.00328 0.00027 0.00340 2.09920 R17 2.09645 0.00076 -0.00243 -0.00014 -0.00257 2.09388 R18 8.60993 -0.00047 0.04544 0.03789 0.08196 8.69190 R19 2.01476 0.00090 -0.00188 -0.00031 -0.00223 2.01254 R20 2.54303 -0.00044 -0.00025 0.00029 -0.00026 2.54277 R21 2.64923 0.00129 -0.00178 0.00014 -0.00249 2.64674 R22 2.01831 -0.00006 -0.00057 0.00019 -0.00037 2.01794 R23 2.65410 -0.00018 0.00064 0.00005 0.00200 2.65609 R24 2.75241 0.00091 -0.00307 -0.00004 -0.00314 2.74928 R25 2.75798 -0.00041 0.00139 0.00027 0.00199 2.75996 R26 2.07354 0.00010 0.00048 0.00008 0.00056 2.07410 R27 2.07016 0.00096 -0.00327 -0.00022 -0.00314 2.06702 A1 2.10522 -0.00027 0.00138 0.00047 0.00126 2.10647 A2 2.13983 -0.00020 0.00467 0.00123 0.00442 2.14426 A3 2.03811 0.00047 -0.00606 -0.00171 -0.00568 2.03244 A4 2.12516 -0.00015 0.00268 -0.00040 0.00197 2.12713 A5 2.13784 -0.00010 -0.00029 0.00015 0.00001 2.13784 A6 2.01972 0.00025 -0.00236 0.00025 -0.00198 2.01774 A7 2.12673 0.00006 0.00220 -0.00027 0.00240 2.12912 A8 2.13631 -0.00001 0.00009 0.00012 -0.00002 2.13630 A9 2.01976 -0.00005 -0.00232 0.00016 -0.00237 2.01739 A10 2.10259 0.00027 -0.00140 -0.00015 -0.00143 2.10116 A11 2.03767 0.00004 -0.00673 -0.00140 -0.00785 2.02982 A12 2.14283 -0.00032 0.00809 0.00155 0.00921 2.15204 A13 1.78582 -0.00021 0.07484 0.02393 0.09669 1.88250 A14 2.08645 -0.00003 0.01170 0.00815 0.01341 2.09985 A15 1.88542 0.00011 0.00343 0.00055 0.00056 1.88598 A16 1.92612 0.00001 -0.00213 -0.00014 -0.00130 1.92482 A17 1.97577 -0.00011 0.00323 -0.00026 0.00356 1.97933 A18 1.85167 -0.00002 -0.00454 -0.00003 -0.00367 1.84800 A19 1.90967 0.00000 0.00116 -0.00071 0.00261 1.91228 A20 1.91085 0.00002 -0.00155 0.00060 -0.00217 1.90869 A21 2.21797 -0.00012 -0.03785 -0.00714 -0.05127 2.16670 A22 1.97255 0.00016 0.00226 -0.00032 0.00146 1.97401 A23 1.92318 0.00030 -0.00261 0.00003 -0.00386 1.91932 A24 1.89202 -0.00022 0.00206 0.00051 0.00331 1.89533 A25 1.90845 -0.00026 -0.00257 -0.00038 -0.00197 1.90647 A26 1.91330 0.00011 0.00024 0.00017 0.00042 1.91372 A27 1.85029 -0.00011 0.00057 0.00002 0.00064 1.85092 A28 1.52000 0.00021 -0.02733 -0.01423 -0.04661 1.47339 A29 2.38752 0.00012 0.00247 0.00029 0.00229 2.38981 A30 1.96298 0.00037 -0.00366 -0.00037 -0.00359 1.95939 A31 1.93268 -0.00049 0.00120 0.00008 0.00129 1.93397 A32 1.81092 -0.00037 0.00752 0.00275 0.00723 1.81815 A33 2.38669 -0.00030 -0.00087 0.00001 -0.00219 2.38450 A34 1.92981 0.00022 -0.00013 -0.00019 -0.00009 1.92972 A35 1.96663 0.00008 0.00091 0.00017 0.00204 1.96868 A36 1.66445 0.00001 0.03748 0.00905 0.04266 1.70711 A37 1.85324 0.00019 -0.00087 0.00002 -0.00060 1.85265 A38 1.85132 0.00076 -0.00230 0.00014 -0.00303 1.84830 A39 1.85772 -0.00068 0.00204 -0.00005 0.00213 1.85984 A40 1.88970 0.00009 -0.00291 0.00020 -0.00345 1.88625 A41 1.88948 0.00034 0.00255 -0.00019 0.00184 1.89132 A42 1.89074 0.00025 0.00055 -0.00035 0.00153 1.89227 A43 1.88703 0.00023 -0.00416 0.00046 -0.00559 1.88144 A44 2.04109 -0.00029 0.00202 -0.00008 0.00355 2.04463 A45 0.91180 0.00005 -0.00591 -0.00115 -0.00759 0.90421 A46 2.28944 -0.00001 -0.00452 -0.00004 -0.01338 2.27606 A47 1.99493 -0.00035 -0.11586 -0.03726 -0.15042 1.84452 D1 0.02440 -0.00011 -0.00388 0.00053 -0.00243 0.02196 D2 3.13168 0.00007 -0.00289 0.00022 -0.00267 3.12901 D3 -3.12379 -0.00016 -0.00406 0.00067 -0.00178 -3.12557 D4 -0.01651 0.00002 -0.00307 0.00036 -0.00202 -0.01853 D5 0.20753 0.00002 -0.00408 0.00148 -0.00247 0.20506 D6 -2.91950 -0.00014 -0.00118 0.00165 0.00157 -2.91793 D7 -2.92783 0.00007 -0.00395 0.00134 -0.00312 -2.93095 D8 0.22831 -0.00009 -0.00106 0.00152 0.00092 0.22924 D9 2.35074 0.00019 0.00031 0.00394 0.00435 2.35508 D10 -0.79722 0.00014 0.00017 0.00407 0.00500 -0.79222 D11 1.68815 0.00013 0.02121 -0.00269 0.01828 1.70643 D12 -2.57787 0.00016 0.01659 -0.00250 0.01351 -2.56436 D13 -0.42932 0.00012 0.01529 -0.00201 0.01227 -0.41705 D14 -1.42132 -0.00003 0.02025 -0.00240 0.01847 -1.40285 D15 0.59584 0.00001 0.01563 -0.00221 0.01371 0.60955 D16 2.74440 -0.00004 0.01434 -0.00172 0.01246 2.75686 D17 0.01352 0.00003 -0.00108 -0.00180 -0.00395 0.00958 D18 3.13966 0.00020 -0.00429 -0.00201 -0.00844 3.13122 D19 3.12381 -0.00005 -0.00253 -0.00126 -0.00348 3.12032 D20 -0.03325 0.00013 -0.00575 -0.00147 -0.00797 -0.04122 D21 -0.41754 -0.00019 0.01326 0.00033 0.01463 -0.40291 D22 -2.55845 -0.00019 0.01691 0.00104 0.01901 -2.53944 D23 1.70708 -0.00010 0.01648 0.00070 0.01848 1.72556 D24 2.75339 -0.00012 0.01459 -0.00017 0.01417 2.76756 D25 0.61249 -0.00012 0.01823 0.00053 0.01854 0.63102 D26 -1.40517 -0.00003 0.01781 0.00020 0.01801 -1.38716 D27 0.71933 -0.00017 -0.08080 -0.02909 -0.10671 0.61262 D28 -2.40734 -0.00034 -0.07774 -0.02890 -0.10243 -2.50978 D29 0.76747 -0.00050 -0.03090 -0.01327 -0.04095 0.72652 D30 -0.81745 -0.00001 0.14614 0.04477 0.19299 -0.62446 D31 -0.74943 0.00009 0.05458 0.02067 0.07572 -0.67371 D32 1.42056 0.00031 0.11852 0.04405 0.16558 1.58613 D33 -0.53783 -0.00013 -0.08349 -0.02340 -0.10489 -0.64272 D34 -2.60320 -0.00018 -0.08036 -0.02349 -0.10174 -2.70495 D35 1.62016 -0.00019 -0.07662 -0.02381 -0.09850 1.52166 D36 0.59522 0.00003 -0.01936 0.00153 -0.01769 0.57753 D37 2.74432 0.00035 -0.02303 0.00107 -0.02310 2.72122 D38 -1.51738 0.00013 -0.02367 0.00097 -0.02321 -1.54059 D39 -1.50854 -0.00003 -0.02667 0.00151 -0.02264 -1.53118 D40 0.64056 0.00028 -0.03034 0.00105 -0.02805 0.61251 D41 2.66205 0.00006 -0.03098 0.00095 -0.02816 2.63388 D42 2.75218 -0.00002 -0.02100 0.00161 -0.01848 2.73371 D43 -1.38191 0.00029 -0.02467 0.00115 -0.02389 -1.40580 D44 0.63958 0.00008 -0.02531 0.00105 -0.02400 0.61558 D45 -0.68644 -0.00019 0.14629 0.04389 0.19105 -0.49539 D46 0.66086 0.00000 -0.07027 -0.02404 -0.09379 0.56707 D47 -1.51726 -0.00024 -0.06958 -0.02340 -0.09166 -1.60892 D48 2.70461 -0.00017 -0.06885 -0.02341 -0.09149 2.61312 D49 0.44314 -0.00027 0.10230 0.03167 0.13483 0.57797 D50 1.32905 0.00018 -0.03920 -0.01303 -0.05273 1.27632 D51 -1.81342 0.00034 -0.04602 -0.01334 -0.05851 -1.87194 D52 -0.01745 0.00009 -0.02187 -0.00320 -0.02608 -0.04353 D53 3.13636 0.00003 -0.00896 -0.00102 -0.00977 3.12659 D54 3.12502 -0.00007 -0.01514 -0.00290 -0.02035 3.10467 D55 -0.00436 -0.00012 -0.00223 -0.00071 -0.00404 -0.00840 D56 -3.13787 -0.00019 0.01865 0.00277 0.02117 -3.11670 D57 0.00307 -0.00008 0.01366 0.00254 0.01694 0.02002 D58 -1.19014 -0.00009 -0.00906 -0.00529 -0.01569 -1.20583 D59 1.93906 -0.00004 -0.02217 -0.00751 -0.03227 1.90679 D60 0.00373 0.00027 -0.01015 -0.00143 -0.01058 -0.00686 D61 -3.12879 0.00023 -0.00056 0.00019 0.00160 -3.12720 D62 -0.00071 0.00023 -0.01923 -0.00331 -0.02267 -0.02338 D63 2.02876 0.00023 -0.01897 -0.00364 -0.02150 2.00725 D64 -2.02575 0.00015 -0.01669 -0.00373 -0.01816 -2.04391 D65 -0.00174 -0.00030 0.01796 0.00291 0.02037 0.01863 D66 -2.03051 -0.00018 0.02002 0.00287 0.02254 -2.00797 D67 2.02495 -0.00014 0.01992 0.00289 0.02084 2.04579 D68 1.40470 -0.00004 -0.10061 -0.02976 -0.13172 1.27298 D69 0.35477 0.00015 -0.00709 -0.00031 -0.00358 0.35119 D70 -0.60121 0.00046 -0.10217 -0.02984 -0.13226 -0.73347 D71 -1.65113 0.00065 -0.00864 -0.00039 -0.00413 -1.65526 D72 -2.73954 0.00014 -0.10097 -0.02970 -0.13227 -2.87181 D73 2.49372 0.00034 -0.00744 -0.00024 -0.00414 2.48959 Item Value Threshold Converged? Maximum Force 0.001291 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.335807 0.001800 NO RMS Displacement 0.087009 0.001200 NO Predicted change in Energy=-2.924415D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994040 0.702383 1.315791 2 6 0 1.952134 1.407189 0.694981 3 6 0 1.704158 -1.393756 0.292631 4 6 0 0.794278 -0.718843 1.012203 5 1 0 0.334176 1.135143 2.062897 6 1 0 -0.129431 -1.169362 1.387008 7 6 0 2.836582 0.793316 -0.346544 8 1 0 2.422946 1.052647 -1.346947 9 1 0 3.844337 1.246445 -0.309092 10 6 0 2.960021 -0.740333 -0.219869 11 1 0 3.234347 -1.168187 -1.207627 12 1 0 3.793905 -0.991678 0.465117 13 1 0 1.598814 -2.451302 0.065141 14 1 0 2.118292 2.464469 0.889059 15 6 0 -1.717804 -0.765172 -1.257960 16 1 0 -1.309112 -1.598648 -1.779964 17 6 0 -1.802393 0.564978 -1.442696 18 1 0 -1.461072 1.271204 -2.167293 19 8 0 -2.341649 -1.142056 -0.061949 20 8 0 -2.501445 1.167223 -0.382423 21 6 0 -2.876496 0.080268 0.518106 22 1 0 -3.971158 0.001272 0.529291 23 1 0 -2.378759 0.253383 1.476609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341679 0.000000 3 C 2.438222 2.840540 0.000000 4 C 1.466954 2.441572 1.342078 0.000000 5 H 1.086677 2.136116 3.377280 2.180119 0.000000 6 H 2.184191 3.383848 2.147106 1.093931 2.445915 7 C 2.483262 1.497952 2.544447 2.881636 3.490600 8 H 3.042142 2.125284 3.031461 3.369914 3.999600 9 H 3.325724 2.148122 3.451535 3.861481 4.237917 10 C 2.881799 2.542564 1.505593 2.491768 3.952656 11 H 3.858192 3.449137 2.154793 3.329188 4.940915 12 H 3.381232 3.033070 2.135055 3.061291 4.364171 13 H 3.446100 3.925491 1.086855 2.132046 4.295687 14 H 2.133305 1.087711 3.925956 3.449877 2.515565 15 C 4.016467 4.690583 3.809104 3.386198 4.341648 16 H 4.492544 5.078989 3.662980 3.604788 4.994155 17 C 3.930416 4.401756 4.375374 3.797028 4.144780 18 H 4.299187 4.456577 4.813722 4.376766 4.597384 19 O 4.053017 5.050561 4.069108 3.341698 4.106172 20 O 3.913875 4.588327 4.970051 4.045245 3.744511 21 C 4.000547 5.010755 4.817258 3.789101 3.715852 22 H 5.075759 6.090110 5.849045 4.843671 4.708876 23 H 3.406352 4.549599 4.559066 3.350979 2.912259 6 7 8 9 10 6 H 0.000000 7 C 3.956582 0.000000 8 H 4.350455 1.113173 0.000000 9 H 4.950122 1.105576 1.770608 0.000000 10 C 3.508680 1.543814 2.184841 2.176525 0.000000 11 H 4.248192 2.178801 2.368519 2.647622 1.110846 12 H 4.034107 2.182077 3.056528 2.368784 1.108035 13 H 2.525378 3.497013 3.866632 4.342321 2.204888 14 H 4.301737 2.198956 2.661912 2.428657 3.494135 15 C 3.111615 4.899183 4.523073 5.990355 4.791690 16 H 3.406706 4.996295 4.598382 6.067623 4.625592 17 C 3.716714 4.772188 4.254466 5.799570 5.087213 18 H 4.512503 4.691838 3.975718 5.621467 5.233050 19 O 2.644642 5.535408 5.400862 6.635694 5.319213 20 O 3.770538 5.351226 5.019269 6.346699 5.787297 21 C 3.140530 5.821969 5.701581 6.871231 5.939943 22 H 4.106693 6.909395 6.746126 7.958347 7.010882 23 H 2.663026 5.551144 5.627403 6.549948 5.689296 11 12 13 14 15 11 H 0.000000 12 H 1.772662 0.000000 13 H 2.437476 2.666253 0.000000 14 H 4.340260 3.864240 5.011337 0.000000 15 C 4.968778 5.779206 3.948871 5.454896 0.000000 16 H 4.599553 5.607992 3.547882 5.948083 1.064988 17 C 5.331779 6.114039 4.789543 4.941348 1.345578 18 H 5.377597 6.298015 5.310717 4.855617 2.244910 19 O 5.692539 6.159986 4.154218 5.813992 1.400595 20 O 6.247752 6.708994 5.486908 4.964018 2.261594 21 C 6.471414 6.756191 5.161630 5.547064 2.282925 22 H 7.503587 7.828554 6.103699 6.578614 2.976459 23 H 6.382237 6.377701 5.012849 5.045551 2.992020 16 17 18 19 20 16 H 0.000000 17 C 2.244627 0.000000 18 H 2.899855 1.067846 0.000000 19 O 2.055768 2.260802 3.321401 0.000000 20 O 3.320364 1.405544 2.068562 2.336880 0.000000 21 C 3.249089 2.287660 3.260846 1.454854 1.460509 22 H 3.870257 2.984969 3.896770 2.076551 2.085838 23 H 3.896079 2.991928 3.893087 2.077448 2.075127 21 22 23 21 C 0.000000 22 H 1.097566 0.000000 23 H 1.093818 1.869948 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 1.159007 0.871059 1.074848 2 6 0 2.050808 1.444768 0.252869 3 6 0 1.730218 -1.376763 0.322557 4 6 0 0.911953 -0.573919 1.020454 5 1 0 0.589660 1.432079 1.811034 6 1 0 0.030099 -0.935425 1.557419 7 6 0 2.809171 0.653202 -0.767999 8 1 0 2.291209 0.766307 -1.746813 9 1 0 3.819761 1.078613 -0.909528 10 6 0 2.929295 -0.845318 -0.416760 11 1 0 3.089130 -1.427979 -1.348929 12 1 0 3.830471 -1.010868 0.206309 13 1 0 1.589247 -2.453426 0.275909 14 1 0 2.248559 2.514326 0.260271 15 6 0 -1.834108 -0.900664 -0.933700 16 1 0 -1.494037 -1.815731 -1.359380 17 6 0 -1.924163 0.386837 -1.314244 18 1 0 -1.656743 0.962994 -2.172628 19 8 0 -2.327148 -1.070950 0.366138 20 8 0 -2.496326 1.164682 -0.292902 21 6 0 -2.782076 0.240606 0.801409 22 1 0 -3.869705 0.194613 0.941405 23 1 0 -2.180480 0.545797 1.662443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9943638 0.5925912 0.5597484 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 350.0974103833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999644 0.026114 0.005479 0.000686 Ang= 3.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573017799114E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9984 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 -0.000735619 -0.001640078 0.000321456 2 6 -0.001375550 0.001387281 0.001533749 3 6 0.000765779 0.000273987 0.000112534 4 6 -0.000823349 0.001215393 0.000355877 5 1 0.000168430 0.000998724 -0.000283752 6 1 0.002965280 -0.000421420 -0.001532535 7 6 0.000944533 -0.002464265 -0.002053688 8 1 0.000283722 -0.000325385 0.000565070 9 1 0.000934389 0.000212610 -0.000115896 10 6 -0.003085812 0.000533600 -0.002115153 11 1 -0.000174689 0.000624198 0.001708663 12 1 0.000496279 -0.000444561 0.000992542 13 1 -0.000092590 0.000270442 -0.000147858 14 1 -0.000188300 -0.000312331 0.000279040 15 6 0.000600214 0.001060854 -0.001770260 16 1 0.001533239 -0.000897769 -0.001199614 17 6 0.000238494 0.000551161 0.001174653 18 1 -0.000494063 -0.000007832 -0.000183555 19 8 -0.000947237 -0.001301992 0.000815356 20 8 0.000078200 -0.002451168 -0.001375958 21 6 -0.001073046 0.002519308 0.000140110 22 1 -0.000148075 0.000607487 0.000597941 23 1 0.000129772 0.000011755 0.002181279 ------------------------------------------------------------------- Cartesian Forces: Max 0.003085812 RMS 0.001156635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002407383 RMS 0.000613018 Search for a local minimum. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 DE= -1.06D-04 DEPred=-2.92D-05 R= 3.63D+00 TightC=F SS= 1.41D+00 RLast= 6.53D-01 DXNew= 1.4752D+00 1.9603D+00 Trust test= 3.63D+00 RLast= 6.53D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 0 0 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00013 0.00023 0.00093 0.00316 0.00541 Eigenvalues --- 0.00621 0.01036 0.01143 0.01324 0.01722 Eigenvalues --- 0.01794 0.01817 0.01882 0.01978 0.02396 Eigenvalues --- 0.02593 0.03138 0.03321 0.03950 0.04650 Eigenvalues --- 0.04982 0.05161 0.05534 0.05986 0.06717 Eigenvalues --- 0.07702 0.07831 0.08108 0.09091 0.09387 Eigenvalues --- 0.11810 0.12358 0.14940 0.16063 0.16166 Eigenvalues --- 0.17578 0.19736 0.19997 0.21632 0.23124 Eigenvalues --- 0.27473 0.30467 0.31196 0.31749 0.31965 Eigenvalues --- 0.32537 0.32792 0.33004 0.33311 0.33991 Eigenvalues --- 0.34191 0.34858 0.35045 0.35536 0.35692 Eigenvalues --- 0.36654 0.37065 0.41588 0.43250 0.53517 Eigenvalues --- 0.59350 0.68626 1.15769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-5.62953705D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46998 3.74748 -7.68990 0.00000 3.47244 Iteration 1 RMS(Cart)= 0.12422920 RMS(Int)= 0.03964928 Iteration 2 RMS(Cart)= 0.04846224 RMS(Int)= 0.01207612 Iteration 3 RMS(Cart)= 0.01106489 RMS(Int)= 0.00762549 Iteration 4 RMS(Cart)= 0.00007007 RMS(Int)= 0.00762534 Iteration 5 RMS(Cart)= 0.00000078 RMS(Int)= 0.00762534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53541 -0.00055 -0.00117 0.00027 0.00320 2.53861 R2 2.77214 -0.00095 0.00227 -0.00214 0.00774 2.77988 R3 2.05352 -0.00035 0.00119 -0.00080 0.00495 2.05847 R4 2.83072 0.00221 -0.00223 -0.00068 -0.00323 2.82749 R5 2.05548 -0.00028 0.00144 0.00017 0.00160 2.05708 R6 2.53616 -0.00043 -0.00167 -0.00077 -0.00992 2.52624 R7 2.84516 -0.00143 0.00024 -0.00104 -0.00716 2.83800 R8 2.05386 -0.00022 0.00127 -0.00045 0.00082 2.05468 R9 2.06723 -0.00184 -0.00011 0.00268 -0.00109 2.06614 R10 5.50337 -0.00052 -0.03626 0.02913 -0.00638 5.49699 R11 5.03239 0.00119 0.33568 0.24388 0.56916 5.60155 R12 2.10359 -0.00035 0.00030 0.00007 0.00146 2.10505 R13 2.08924 0.00093 0.00261 0.00012 0.00273 2.09196 R14 2.91739 -0.00144 -0.00122 0.00058 -0.00019 2.91720 R15 7.51302 0.00051 0.21607 0.19835 0.41943 7.93245 R16 2.09920 -0.00152 0.00065 0.00130 0.00035 2.09955 R17 2.09388 0.00109 0.00072 -0.00065 0.00006 2.09395 R18 8.69190 -0.00090 -0.00953 0.08106 0.06926 8.76116 R19 2.01254 0.00147 0.00096 -0.00053 0.00208 2.01461 R20 2.54277 -0.00027 -0.00043 0.00056 -0.00168 2.54110 R21 2.64674 0.00241 0.00157 0.00049 0.00039 2.64713 R22 2.01794 0.00002 -0.00045 0.00039 0.00180 2.01974 R23 2.65609 -0.00054 0.00022 0.00003 0.00725 2.66334 R24 2.74928 0.00172 -0.00039 0.00005 0.00197 2.75125 R25 2.75996 -0.00060 0.00009 0.00058 0.00379 2.76376 R26 2.07410 0.00011 0.00018 0.00045 0.00064 2.07474 R27 2.06702 0.00165 -0.00161 -0.00009 0.00155 2.06857 A1 2.10647 -0.00034 0.00122 0.00110 -0.00025 2.10622 A2 2.14426 -0.00052 0.00285 0.00125 -0.00072 2.14354 A3 2.03244 0.00086 -0.00405 -0.00234 0.00098 2.03342 A4 2.12713 -0.00035 0.00513 0.00057 0.00203 2.12916 A5 2.13784 -0.00016 -0.00138 -0.00034 0.00015 2.13799 A6 2.01774 0.00052 -0.00370 -0.00026 -0.00229 2.01545 A7 2.12912 0.00008 0.00368 0.00155 0.00797 2.13709 A8 2.13630 -0.00005 -0.00065 -0.00048 -0.00243 2.13386 A9 2.01739 -0.00003 -0.00307 -0.00106 -0.00540 2.01198 A10 2.10116 0.00055 0.00022 0.00044 0.00154 2.10270 A11 2.02982 0.00021 -0.00706 -0.00038 0.00222 2.03204 A12 2.15204 -0.00076 0.00682 -0.00013 -0.00390 2.14814 A13 1.88250 -0.00046 0.09838 0.05673 0.14553 2.02804 A14 2.09985 -0.00028 -0.01621 -0.00784 -0.03954 2.06031 A15 1.88598 0.00023 0.00074 0.00271 -0.01350 1.87248 A16 1.92482 -0.00004 -0.00180 -0.00275 0.00215 1.92698 A17 1.97933 -0.00021 0.00602 0.00333 0.01115 1.99048 A18 1.84800 0.00006 -0.00847 -0.00011 -0.00403 1.84397 A19 1.91228 -0.00010 0.00500 -0.00249 0.01271 1.92498 A20 1.90869 0.00007 -0.00231 -0.00090 -0.00936 1.89932 A21 2.16670 0.00006 -0.05092 -0.03021 -0.11127 2.05543 A22 1.97401 0.00022 0.00737 0.00180 0.00812 1.98213 A23 1.91932 0.00062 -0.00326 -0.00071 -0.01270 1.90662 A24 1.89533 -0.00034 -0.00188 0.00003 0.00063 1.89597 A25 1.90647 -0.00047 -0.00171 -0.00213 0.00316 1.90964 A26 1.91372 0.00013 -0.00097 0.00017 -0.00075 1.91297 A27 1.85092 -0.00018 -0.00007 0.00080 0.00105 1.85197 A28 1.47339 0.00045 -0.02815 -0.02917 -0.07911 1.39428 A29 2.38981 0.00016 0.00247 -0.00025 -0.00304 2.38677 A30 1.95939 0.00067 -0.00168 -0.00014 0.00354 1.96293 A31 1.93397 -0.00083 -0.00080 0.00039 -0.00053 1.93344 A32 1.81815 -0.00073 0.01589 0.00643 0.01014 1.82829 A33 2.38450 -0.00033 -0.00339 0.00158 -0.00963 2.37488 A34 1.92972 0.00024 0.00089 -0.00070 0.00138 1.93110 A35 1.96868 0.00009 0.00224 -0.00107 0.00751 1.97619 A36 1.70711 -0.00022 0.05807 0.02786 0.06759 1.77470 A37 1.85265 0.00026 -0.00054 -0.00010 0.00199 1.85464 A38 1.84830 0.00152 -0.00096 0.00059 -0.00242 1.84588 A39 1.85984 -0.00118 0.00042 -0.00031 -0.00085 1.85899 A40 1.88625 0.00021 -0.00208 0.00058 -0.00374 1.88252 A41 1.89132 0.00050 0.00094 0.00003 -0.00125 1.89007 A42 1.89227 0.00032 0.00406 -0.00316 0.00550 1.89777 A43 1.88144 0.00059 -0.00306 0.00245 -0.00472 1.87672 A44 2.04463 -0.00054 -0.00020 0.00035 0.00462 2.04925 A45 0.90421 -0.00003 -0.02327 -0.02281 -0.04316 0.86105 A46 2.27606 0.00010 -0.00542 -0.00177 -0.04689 2.22916 A47 1.84452 -0.00034 -0.13768 -0.08889 -0.22255 1.62196 D1 0.02196 -0.00017 0.00138 -0.00625 0.00111 0.02308 D2 3.12901 0.00008 0.00339 -0.00696 -0.00259 3.12642 D3 -3.12557 -0.00026 0.00617 -0.00402 0.01105 -3.11452 D4 -0.01853 -0.00001 0.00819 -0.00473 0.00735 -0.01118 D5 0.20506 0.00008 -0.02188 -0.00275 -0.02606 0.17900 D6 -2.91793 -0.00016 -0.02382 0.00135 -0.01906 -2.93699 D7 -2.93095 0.00017 -0.02648 -0.00486 -0.03539 -2.96634 D8 0.22924 -0.00008 -0.02842 -0.00075 -0.02839 0.20085 D9 2.35508 0.00020 -0.01263 -0.02130 -0.03564 2.31945 D10 -0.79222 0.00011 -0.00796 -0.01915 -0.02609 -0.81831 D11 1.70643 0.00006 0.04125 0.01691 0.05610 1.76253 D12 -2.56436 0.00025 0.03058 0.01683 0.04491 -2.51945 D13 -0.41705 0.00016 0.03055 0.01598 0.04237 -0.37468 D14 -1.40285 -0.00016 0.03933 0.01758 0.05952 -1.34333 D15 0.60955 0.00003 0.02866 0.01750 0.04833 0.65788 D16 2.75686 -0.00006 0.02864 0.01665 0.04579 2.80265 D17 0.00958 -0.00004 0.00635 0.00052 0.00241 0.01199 D18 3.13122 0.00024 0.00814 -0.00389 -0.00500 3.12622 D19 3.12032 -0.00014 0.00520 0.00100 0.00801 3.12834 D20 -0.04122 0.00013 0.00698 -0.00341 0.00060 -0.04061 D21 -0.40291 -0.00027 0.02549 0.00977 0.04087 -0.36203 D22 -2.53944 -0.00027 0.02482 0.01178 0.04050 -2.49894 D23 1.72556 -0.00020 0.02775 0.01120 0.04579 1.77135 D24 2.76756 -0.00017 0.02655 0.00932 0.03561 2.80317 D25 0.63102 -0.00017 0.02587 0.01133 0.03523 0.66626 D26 -1.38716 -0.00010 0.02881 0.01074 0.04052 -1.34663 D27 0.61262 -0.00015 -0.06997 -0.04389 -0.09941 0.51321 D28 -2.50978 -0.00042 -0.07178 -0.03966 -0.09227 -2.60205 D29 0.72652 -0.00066 -0.02577 -0.00635 -0.02102 0.70550 D30 -0.62446 0.00004 0.20597 0.16232 0.37697 -0.24749 D31 -0.67371 0.00015 0.05464 0.03147 0.07765 -0.59605 D32 1.58613 0.00056 0.14278 0.10569 0.25757 1.84370 D33 -0.64272 -0.00010 -0.14300 -0.08192 -0.20992 -0.85264 D34 -2.70495 -0.00020 -0.13683 -0.08001 -0.20375 -2.90869 D35 1.52166 -0.00027 -0.13199 -0.07762 -0.19693 1.32474 D36 0.57753 0.00004 -0.04235 -0.01695 -0.05988 0.51765 D37 2.72122 0.00065 -0.04261 -0.01818 -0.06832 2.65290 D38 -1.54059 0.00023 -0.04421 -0.01833 -0.06569 -1.60629 D39 -1.53118 -0.00005 -0.05081 -0.02087 -0.05936 -1.59053 D40 0.61251 0.00056 -0.05106 -0.02210 -0.06780 0.54471 D41 2.63388 0.00015 -0.05267 -0.02225 -0.06517 2.56871 D42 2.73371 -0.00011 -0.04215 -0.01884 -0.05628 2.67742 D43 -1.40580 0.00050 -0.04240 -0.02007 -0.06472 -1.47052 D44 0.61558 0.00008 -0.04401 -0.02022 -0.06210 0.55348 D45 -0.49539 -0.00048 0.23688 0.14862 0.38875 -0.10664 D46 0.56707 -0.00013 -0.10150 -0.06916 -0.16362 0.40345 D47 -1.60892 -0.00051 -0.10750 -0.06950 -0.16741 -1.77632 D48 2.61312 -0.00032 -0.10543 -0.06904 -0.16873 2.44440 D49 0.57797 -0.00044 0.15868 0.11469 0.27952 0.85750 D50 1.27632 0.00041 -0.07351 -0.05343 -0.13088 1.14545 D51 -1.87194 0.00071 -0.08411 -0.05195 -0.13554 -2.00748 D52 -0.04353 0.00020 -0.02293 -0.00779 -0.03402 -0.07755 D53 3.12659 0.00008 -0.01145 0.00132 -0.00891 3.11768 D54 3.10467 -0.00010 -0.01244 -0.00925 -0.02942 3.07525 D55 -0.00840 -0.00022 -0.00096 -0.00014 -0.00431 -0.01271 D56 -3.11670 -0.00036 0.01302 0.00214 0.01423 -3.10247 D57 0.02002 -0.00014 0.00527 0.00321 0.01080 0.03081 D58 -1.20583 -0.00029 -0.01872 -0.02004 -0.03908 -1.24492 D59 1.90679 -0.00017 -0.03039 -0.02929 -0.06473 1.84206 D60 -0.00686 0.00048 -0.00366 -0.00298 -0.00399 -0.01085 D61 -3.12720 0.00040 0.00492 0.00376 0.01524 -3.11196 D62 -0.02338 0.00044 -0.00734 -0.00488 -0.01280 -0.03617 D63 2.00725 0.00031 -0.00344 -0.00842 -0.00868 1.99857 D64 -2.04391 0.00011 -0.00447 -0.00758 -0.00627 -2.05018 D65 0.01863 -0.00055 0.00675 0.00480 0.01028 0.02891 D66 -2.00797 -0.00034 0.00696 0.00585 0.01235 -1.99562 D67 2.04579 -0.00028 0.00653 0.00588 0.00611 2.05190 D68 1.27298 0.00003 -0.13756 -0.09821 -0.23522 1.03776 D69 0.35119 0.00040 0.00172 0.00802 0.01894 0.37013 D70 -0.73347 0.00085 -0.13694 -0.09913 -0.23118 -0.96465 D71 -1.65526 0.00122 0.00235 0.00710 0.02298 -1.63228 D72 -2.87181 0.00033 -0.13967 -0.09717 -0.23791 -3.10973 D73 2.48959 0.00070 -0.00039 0.00906 0.01624 2.50583 Item Value Threshold Converged? Maximum Force 0.002407 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.710898 0.001800 NO RMS Displacement 0.167102 0.001200 NO Predicted change in Energy=-1.902335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.989618 0.659989 1.275604 2 6 0 2.000895 1.390461 0.777227 3 6 0 1.710512 -1.356699 0.109772 4 6 0 0.784623 -0.731193 0.843657 5 1 0 0.282563 1.051478 2.005931 6 1 0 -0.161130 -1.196578 1.134159 7 6 0 2.941253 0.845023 -0.250865 8 1 0 2.623121 1.250222 -1.238527 9 1 0 3.963994 1.234330 -0.083732 10 6 0 2.996719 -0.696990 -0.297496 11 1 0 3.268079 -1.025913 -1.323444 12 1 0 3.806425 -1.060137 0.366068 13 1 0 1.594510 -2.387885 -0.214872 14 1 0 2.171682 2.426198 1.065398 15 6 0 -1.736809 -0.894404 -1.036940 16 1 0 -1.302937 -1.796475 -1.403773 17 6 0 -1.825471 0.384962 -1.441357 18 1 0 -1.440141 0.964237 -2.252711 19 8 0 -2.402601 -1.077583 0.181833 20 8 0 -2.575769 1.145739 -0.522324 21 6 0 -2.983144 0.212135 0.527145 22 1 0 -4.075730 0.107370 0.501242 23 1 0 -2.531551 0.552297 1.464473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343373 0.000000 3 C 2.438418 2.841955 0.000000 4 C 1.471051 2.446456 1.336830 0.000000 5 H 1.089297 2.139460 3.381386 2.186518 0.000000 6 H 2.188851 3.390357 2.139638 1.093354 2.451653 7 C 2.484597 1.496245 2.548011 2.886777 3.493478 8 H 3.055742 2.114260 3.073565 3.411974 4.005523 9 H 3.320328 2.149276 3.439340 3.851198 4.237106 10 C 2.888684 2.550324 1.501802 2.489331 3.966051 11 H 3.845608 3.443463 2.142322 3.309189 4.930882 12 H 3.423520 3.071551 2.132249 3.076943 4.423310 13 H 3.446296 3.927507 1.087288 2.126271 4.299115 14 H 2.135639 1.088559 3.928893 3.455751 2.518577 15 C 3.898385 4.741544 3.662334 3.149746 4.138041 16 H 4.297568 5.082188 3.400750 3.247103 4.717067 17 C 3.922021 4.535881 4.235866 3.644129 4.095344 18 H 4.294800 4.604662 4.571070 4.172715 4.594709 19 O 3.965179 5.082963 4.123203 3.273590 3.882053 20 O 4.022497 4.763882 5.003393 4.084239 3.817200 21 C 4.067384 5.127538 4.966473 3.896937 3.681868 22 H 5.153910 6.216741 5.981417 4.944034 4.706395 23 H 3.527875 4.660246 4.845057 3.609677 2.908882 6 7 8 9 10 6 H 0.000000 7 C 3.963736 0.000000 8 H 4.400967 1.113944 0.000000 9 H 4.940569 1.107020 1.769674 0.000000 10 C 3.503032 1.543715 2.194710 2.170557 0.000000 11 H 4.222370 2.181201 2.367270 2.670184 1.111033 12 H 4.043522 2.181458 3.051670 2.343444 1.108068 13 H 2.514233 3.502386 3.916852 4.330369 2.198213 14 H 4.309436 2.196566 2.625792 2.439965 3.506062 15 C 2.699582 5.052502 4.863028 6.159486 4.795001 16 H 2.846875 5.130288 4.972283 6.218429 4.573812 17 C 3.450302 4.934631 4.536494 6.006869 5.072726 18 H 4.216144 4.818528 4.197672 5.829416 5.125257 19 O 2.438294 5.695649 5.717864 6.778569 5.433900 20 O 3.749782 5.531876 5.249030 6.555052 5.873569 21 C 3.211963 6.008688 5.968704 7.048460 6.104532 22 H 4.174322 7.095622 7.014806 8.139374 7.162717 23 H 2.964215 5.742792 5.862077 6.712244 5.935236 11 12 13 14 15 11 H 0.000000 12 H 1.773538 0.000000 13 H 2.425847 2.644423 0.000000 14 H 4.338861 3.913563 5.014739 0.000000 15 C 5.014806 5.720431 3.742188 5.542790 0.000000 16 H 4.636206 5.457115 3.187233 6.000062 1.066088 17 C 5.286655 6.088788 4.570472 5.140787 1.344690 18 H 5.195340 6.203430 4.959699 5.117855 2.240682 19 O 5.867294 6.211783 4.225064 5.829342 1.400801 20 O 6.285572 6.810838 5.474692 5.167081 2.265141 21 C 6.635905 6.909622 5.316542 5.635959 2.285638 22 H 7.651493 7.969298 6.236245 6.687705 2.973232 23 H 6.625627 6.631469 5.337533 5.078501 2.996936 16 17 18 19 20 16 H 0.000000 17 C 2.243462 0.000000 18 H 2.891548 1.068800 0.000000 19 O 2.059178 2.259837 3.319994 0.000000 20 O 3.324706 1.409379 2.077699 2.338585 0.000000 21 C 3.253621 2.290213 3.267126 1.455899 1.462517 22 H 3.865500 2.985702 3.907020 2.074969 2.091837 23 H 3.905516 2.995063 3.895938 2.078052 2.074004 21 22 23 21 C 0.000000 22 H 1.097903 0.000000 23 H 1.094638 1.873570 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 1.136024 0.915504 0.983906 2 6 0 2.114378 1.461691 0.242858 3 6 0 1.716225 -1.351675 0.298963 4 6 0 0.868619 -0.529884 0.926129 5 1 0 0.501702 1.501084 1.648210 6 1 0 -0.057311 -0.872607 1.395827 7 6 0 2.952667 0.645012 -0.689374 8 1 0 2.558665 0.808763 -1.718363 9 1 0 3.993112 1.022829 -0.704320 10 6 0 2.974932 -0.862598 -0.358206 11 1 0 3.151060 -1.442664 -1.289279 12 1 0 3.831600 -1.084134 0.308770 13 1 0 1.553441 -2.425547 0.248995 14 1 0 2.328693 2.528904 0.252173 15 6 0 -1.807447 -1.048416 -0.652064 16 1 0 -1.423674 -2.029123 -0.817818 17 6 0 -1.906406 0.095804 -1.351464 18 1 0 -1.581268 0.443633 -2.308352 19 8 0 -2.369572 -0.901884 0.622607 20 8 0 -2.560675 1.086996 -0.592637 21 6 0 -2.894010 0.454917 0.683419 22 1 0 -3.986567 0.390049 0.770036 23 1 0 -2.357368 0.995787 1.469362 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0829361 0.5757386 0.5419404 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 349.6434198781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998428 0.055590 0.006964 0.001336 Ang= 6.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.572219708732E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9984 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 -0.000425581 -0.002218870 -0.000885706 2 6 -0.003653315 -0.000421214 0.003559788 3 6 0.003189290 -0.003473669 -0.002511229 4 6 -0.003747789 0.007440877 0.004334800 5 1 0.001401011 0.000050242 -0.001015320 6 1 0.001976814 -0.000066178 0.000151298 7 6 0.002159460 -0.001451217 -0.002922106 8 1 0.000658330 -0.001739005 0.000048217 9 1 0.000386865 0.000583838 0.000184185 10 6 -0.002024394 0.001598113 -0.003023482 11 1 0.000675986 0.001018010 0.001381874 12 1 0.000548257 -0.000447376 0.000926534 13 1 0.000007483 -0.000181773 -0.000042800 14 1 -0.000360095 -0.000748030 0.000325804 15 6 -0.000178490 0.000398395 -0.002098696 16 1 0.001334957 -0.000739086 -0.000606620 17 6 -0.000046529 0.002922666 0.002125779 18 1 -0.001594444 0.000286570 0.000180835 19 8 -0.001449290 -0.001453201 0.001032747 20 8 0.001136106 -0.005317908 -0.002286597 21 6 0.000281299 0.002683635 -0.001160980 22 1 0.000167199 0.001237747 0.000372797 23 1 -0.000443129 0.000037435 0.001928880 ------------------------------------------------------------------- Cartesian Forces: Max 0.007440877 RMS 0.001991933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005217634 RMS 0.000967192 Search for a local minimum. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 DE= 7.98D-05 DEPred=-1.90D-04 R=-4.20D-01 Trust test=-4.20D-01 RLast= 1.25D+00 DXMaxT set to 7.38D-01 ITU= -1 1 1 1 1 1 1 1 1 1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 0 0 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00016 0.00054 0.00191 0.00328 0.00542 Eigenvalues --- 0.00646 0.00971 0.01061 0.01279 0.01708 Eigenvalues --- 0.01778 0.01792 0.01823 0.01897 0.02291 Eigenvalues --- 0.02472 0.03099 0.03306 0.03866 0.04698 Eigenvalues --- 0.04933 0.05184 0.05597 0.06012 0.06668 Eigenvalues --- 0.07671 0.07984 0.08296 0.09074 0.09974 Eigenvalues --- 0.11858 0.12176 0.14582 0.16065 0.16159 Eigenvalues --- 0.17567 0.19683 0.20020 0.21689 0.23087 Eigenvalues --- 0.27523 0.30501 0.31354 0.31865 0.32040 Eigenvalues --- 0.32440 0.32875 0.33027 0.33440 0.34017 Eigenvalues --- 0.34306 0.34886 0.35032 0.35514 0.36066 Eigenvalues --- 0.36683 0.36991 0.40727 0.43572 0.53355 Eigenvalues --- 0.59810 0.70183 0.80207 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-2.21623251D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.51079 0.00644 0.00065 0.00099 0.48113 Iteration 1 RMS(Cart)= 0.13131279 RMS(Int)= 0.01839450 Iteration 2 RMS(Cart)= 0.03265370 RMS(Int)= 0.00471636 Iteration 3 RMS(Cart)= 0.00075405 RMS(Int)= 0.00468130 Iteration 4 RMS(Cart)= 0.00000190 RMS(Int)= 0.00468130 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00468130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53861 -0.00260 -0.00091 -0.00024 -0.00331 2.53530 R2 2.77988 -0.00393 -0.00553 -0.00199 -0.01172 2.76817 R3 2.05847 -0.00166 -0.00216 -0.00032 -0.00590 2.05258 R4 2.82749 0.00356 0.00500 0.00208 0.00762 2.83512 R5 2.05708 -0.00068 -0.00181 -0.00064 -0.00245 2.05463 R6 2.52624 0.00522 0.00477 0.00021 0.00807 2.53431 R7 2.83800 -0.00003 0.00081 -0.00195 0.00077 2.83876 R8 2.05468 0.00018 -0.00083 0.00008 -0.00075 2.05393 R9 2.06614 -0.00132 -0.00471 -0.00263 -0.00568 2.06046 R10 5.49699 -0.00004 0.08610 0.24680 0.33222 5.82921 R11 5.60155 -0.00006 -0.41833 0.22988 -0.18313 5.41842 R12 2.10505 -0.00048 -0.00180 -0.00063 -0.00342 2.10163 R13 2.09196 0.00059 -0.00099 0.00127 0.00028 2.09224 R14 2.91720 -0.00178 -0.00209 -0.00323 -0.00592 2.91128 R15 7.93245 0.00059 -0.37882 0.28846 -0.09335 7.83911 R16 2.09955 -0.00131 -0.00345 -0.00149 -0.00471 2.09484 R17 2.09395 0.00110 0.00263 0.00233 0.00496 2.09890 R18 8.76116 0.00001 -0.11146 0.31619 0.20673 8.96789 R19 2.01461 0.00137 0.00124 0.00183 0.00251 2.01713 R20 2.54110 0.00010 0.00091 -0.00024 0.00142 2.54252 R21 2.64713 0.00254 0.00221 0.00192 0.00657 2.65370 R22 2.01974 -0.00059 -0.00055 0.00023 -0.00032 2.01942 R23 2.66334 -0.00339 -0.00501 -0.00153 -0.01083 2.65251 R24 2.75125 0.00164 0.00205 0.00187 0.00329 2.75454 R25 2.76376 -0.00154 -0.00369 -0.00117 -0.00566 2.75810 R26 2.07474 -0.00029 -0.00083 0.00000 -0.00083 2.07390 R27 2.06857 0.00189 0.00220 0.00289 0.00403 2.07260 A1 2.10622 0.00017 -0.00102 -0.00061 -0.00047 2.10575 A2 2.14354 -0.00100 -0.00390 -0.00139 -0.00086 2.14268 A3 2.03342 0.00083 0.00492 0.00199 0.00134 2.03476 A4 2.12916 0.00077 -0.00233 -0.00080 -0.00185 2.12731 A5 2.13799 -0.00092 -0.00021 0.00002 -0.00085 2.13714 A6 2.01545 0.00015 0.00259 0.00080 0.00285 2.01830 A7 2.13709 -0.00094 -0.00553 -0.00168 -0.00867 2.12841 A8 2.13386 0.00049 0.00104 0.00064 0.00236 2.13622 A9 2.01198 0.00045 0.00442 0.00098 0.00610 2.01809 A10 2.10270 0.00046 0.00071 0.00094 0.00142 2.10412 A11 2.03204 0.00067 0.00549 0.00372 0.00697 2.03901 A12 2.14814 -0.00113 -0.00608 -0.00458 -0.00817 2.13997 A13 2.02804 -0.00069 -0.14605 -0.00127 -0.14072 1.88732 A14 2.06031 -0.00085 0.00198 0.00391 0.01721 2.07753 A15 1.87248 0.00041 0.00499 -0.00002 0.01420 1.88668 A16 1.92698 0.00004 0.00023 0.00196 -0.00122 1.92576 A17 1.99048 -0.00042 -0.00778 -0.00145 -0.01037 1.98012 A18 1.84397 0.00000 0.00457 -0.00076 0.00151 1.84548 A19 1.92498 -0.00020 -0.00732 0.00020 -0.01277 1.91221 A20 1.89932 0.00021 0.00601 0.00011 0.00930 1.90863 A21 2.05543 0.00036 0.09251 0.01207 0.12180 2.17723 A22 1.98213 0.00006 -0.00443 -0.00036 -0.00450 1.97763 A23 1.90662 0.00096 0.00907 0.00407 0.01697 1.92359 A24 1.89597 -0.00051 -0.00362 -0.00354 -0.00809 1.88788 A25 1.90964 -0.00058 0.00047 0.00111 -0.00130 1.90834 A26 1.91297 0.00012 -0.00015 -0.00076 -0.00102 1.91195 A27 1.85197 -0.00004 -0.00118 -0.00056 -0.00197 1.85000 A28 1.39428 0.00002 0.07469 -0.00252 0.08306 1.47734 A29 2.38677 -0.00010 -0.00050 -0.00042 0.00046 2.38723 A30 1.96293 0.00090 0.00163 0.00128 0.00117 1.96410 A31 1.93344 -0.00080 -0.00111 -0.00089 -0.00163 1.93181 A32 1.82829 -0.00033 -0.00967 -0.00585 -0.00855 1.81974 A33 2.37488 0.00012 0.00586 0.00054 0.00940 2.38427 A34 1.93110 0.00005 -0.00040 -0.00002 -0.00137 1.92973 A35 1.97619 -0.00016 -0.00497 -0.00017 -0.00710 1.96909 A36 1.77470 -0.00061 -0.06482 -0.01289 -0.06731 1.70739 A37 1.85464 -0.00039 -0.00041 0.00078 -0.00114 1.85349 A38 1.84588 0.00248 0.00371 0.00246 0.00835 1.85422 A39 1.85899 -0.00131 -0.00156 -0.00181 -0.00348 1.85551 A40 1.88252 0.00041 0.00472 0.00036 0.00739 1.88990 A41 1.89007 0.00065 -0.00141 0.00387 0.00338 1.89345 A42 1.89777 -0.00015 -0.00317 -0.00204 -0.00892 1.88885 A43 1.87672 0.00120 0.00685 0.00391 0.01499 1.89170 A44 2.04925 -0.00090 -0.00524 -0.00418 -0.01283 2.03642 A45 0.86105 -0.00050 0.02421 -0.03821 -0.01521 0.84585 A46 2.22916 -0.00031 0.03182 0.01448 0.07165 2.30081 A47 1.62196 -0.00008 0.22723 0.03447 0.25556 1.87752 D1 0.02308 0.00016 0.00240 0.00034 -0.00053 0.02255 D2 3.12642 0.00007 0.00434 0.00081 0.00461 3.13103 D3 -3.11452 0.00021 -0.00199 0.00325 -0.00432 -3.11885 D4 -0.01118 0.00012 -0.00005 0.00371 0.00082 -0.01036 D5 0.17900 -0.00028 0.01184 -0.00236 0.01070 0.18970 D6 -2.93699 -0.00020 0.00445 -0.00535 -0.00154 -2.93853 D7 -2.96634 -0.00033 0.01598 -0.00510 0.01426 -2.95208 D8 0.20085 -0.00026 0.00859 -0.00809 0.00202 0.20287 D9 2.31945 -0.00036 0.01167 -0.02508 -0.01135 2.30809 D10 -0.81831 -0.00030 0.00744 -0.02228 -0.01500 -0.83331 D11 1.76253 -0.00036 -0.03912 -0.00475 -0.04318 1.71935 D12 -2.51945 -0.00011 -0.03077 -0.00465 -0.03411 -2.55356 D13 -0.37468 -0.00012 -0.02838 -0.00404 -0.03038 -0.40505 D14 -1.34333 -0.00025 -0.04089 -0.00517 -0.04792 -1.39126 D15 0.65788 -0.00001 -0.03254 -0.00507 -0.03885 0.61902 D16 2.80265 -0.00002 -0.03015 -0.00446 -0.03512 2.76753 D17 0.01199 -0.00008 0.00322 0.00834 0.01348 0.02547 D18 3.12622 -0.00013 0.01119 0.01167 0.02668 -3.13028 D19 3.12834 -0.00001 0.00031 0.00562 0.00481 3.13314 D20 -0.04061 -0.00006 0.00829 0.00895 0.01801 -0.02260 D21 -0.36203 0.00012 -0.02992 -0.01214 -0.04503 -0.40706 D22 -2.49894 0.00012 -0.03414 -0.01633 -0.05282 -2.55176 D23 1.77135 -0.00007 -0.03562 -0.01593 -0.05511 1.71624 D24 2.80317 0.00006 -0.02716 -0.00959 -0.03687 2.76629 D25 0.66626 0.00006 -0.03138 -0.01379 -0.04466 0.62159 D26 -1.34663 -0.00013 -0.03286 -0.01338 -0.04696 -1.39360 D27 0.51321 0.00079 0.13758 0.03808 0.16803 0.68124 D28 -2.60205 0.00084 0.12993 0.03491 0.15535 -2.44670 D29 0.70550 0.00000 0.04512 0.01807 0.05484 0.76035 D30 -0.24749 0.00044 -0.32927 0.03048 -0.30876 -0.55625 D31 -0.59605 -0.00031 -0.09908 -0.02583 -0.12181 -0.71786 D32 1.84370 -0.00024 -0.25463 -0.01039 -0.27796 1.56574 D33 -0.85264 0.00085 0.17753 -0.00237 0.16779 -0.68484 D34 -2.90869 0.00061 0.17248 -0.00424 0.16151 -2.74718 D35 1.32474 0.00047 0.16658 -0.00405 0.15618 1.48092 D36 0.51765 -0.00037 0.04007 0.00939 0.05014 0.56779 D37 2.65290 0.00048 0.04906 0.01523 0.06800 2.72090 D38 -1.60629 0.00017 0.04783 0.01475 0.06432 -1.54196 D39 -1.59053 -0.00047 0.04421 0.01027 0.04824 -1.54229 D40 0.54471 0.00039 0.05320 0.01611 0.06610 0.61082 D41 2.56871 0.00007 0.05196 0.01563 0.06242 2.63114 D42 2.67742 -0.00047 0.03940 0.01101 0.04826 2.72569 D43 -1.47052 0.00038 0.04839 0.01685 0.06613 -1.40439 D44 0.55348 0.00007 0.04716 0.01637 0.06245 0.61593 D45 -0.10664 -0.00065 -0.32854 0.01294 -0.32191 -0.42856 D46 0.40345 0.00025 0.15025 0.00845 0.15450 0.55795 D47 -1.77632 -0.00008 0.14934 0.00541 0.14950 -1.62682 D48 2.44440 0.00011 0.14993 0.00604 0.15246 2.59686 D49 0.85750 0.00012 -0.23537 0.00019 -0.24000 0.61750 D50 1.14545 0.00028 0.09989 0.01333 0.11322 1.25867 D51 -2.00748 0.00058 0.10678 0.00916 0.11233 -1.89515 D52 -0.07755 0.00052 0.03789 0.00862 0.04805 -0.02950 D53 3.11768 0.00028 0.01223 -0.00074 0.01048 3.12816 D54 3.07525 0.00021 0.03109 0.01273 0.04892 3.12417 D55 -0.01271 -0.00003 0.00543 0.00337 0.01134 -0.00137 D56 -3.10247 -0.00066 -0.02566 -0.00722 -0.03207 -3.13454 D57 0.03081 -0.00044 -0.02061 -0.01028 -0.03271 -0.00190 D58 -1.24492 -0.00012 0.02976 -0.01567 0.01343 -1.23149 D59 1.84206 0.00013 0.05589 -0.00613 0.05173 1.89379 D60 -0.01085 0.00045 0.01207 0.00496 0.01488 0.00403 D61 -3.11196 0.00026 -0.00730 -0.00213 -0.01364 -3.12560 D62 -0.03617 0.00073 0.02707 0.01291 0.04041 0.00424 D63 1.99857 0.00009 0.02492 0.00981 0.03191 2.03048 D64 -2.05018 -0.00032 0.02061 0.00742 0.02313 -2.02705 D65 0.02891 -0.00069 -0.02396 -0.01095 -0.03392 -0.00501 D66 -1.99562 -0.00042 -0.02709 -0.00942 -0.03633 -2.03195 D67 2.05190 -0.00001 -0.02305 -0.00549 -0.02445 2.02745 D68 1.03776 -0.00006 0.21513 -0.01802 0.19690 1.23466 D69 0.37013 0.00053 -0.00377 0.01342 0.00130 0.37143 D70 -0.96465 0.00053 0.21416 -0.01984 0.19150 -0.77315 D71 -1.63228 0.00112 -0.00474 0.01160 -0.00410 -1.63638 D72 -3.10973 0.00038 0.21652 -0.01737 0.20029 -2.90944 D73 2.50583 0.00097 -0.00237 0.01407 0.00469 2.51052 Item Value Threshold Converged? Maximum Force 0.005218 0.000450 NO RMS Force 0.000967 0.000300 NO Maximum Displacement 0.695738 0.001800 NO RMS Displacement 0.157078 0.001200 NO Predicted change in Energy=-3.147434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.074383 0.691362 1.357220 2 6 0 2.022795 1.405599 0.732455 3 6 0 1.768902 -1.387269 0.290075 4 6 0 0.876655 -0.725263 1.041203 5 1 0 0.419395 1.117028 2.111924 6 1 0 -0.025550 -1.195603 1.433206 7 6 0 2.897837 0.804823 -0.327832 8 1 0 2.479980 1.084258 -1.319880 9 1 0 3.909637 1.252853 -0.291151 10 6 0 3.014425 -0.728256 -0.230508 11 1 0 3.278628 -1.140219 -1.225166 12 1 0 3.855272 -0.994892 0.444414 13 1 0 1.655934 -2.439862 0.043863 14 1 0 2.188442 2.460493 0.937146 15 6 0 -1.823467 -0.789518 -1.268805 16 1 0 -1.409342 -1.634937 -1.771941 17 6 0 -1.905246 0.536146 -1.483614 18 1 0 -1.565510 1.224822 -2.226767 19 8 0 -2.466254 -1.138338 -0.069994 20 8 0 -2.609914 1.161681 -0.443242 21 6 0 -2.982951 0.103968 0.490725 22 1 0 -4.078239 0.040310 0.517487 23 1 0 -2.477101 0.291398 1.445655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341623 0.000000 3 C 2.437593 2.839063 0.000000 4 C 1.464851 2.439167 1.341100 0.000000 5 H 1.086177 2.134737 3.378136 2.179350 0.000000 6 H 2.185467 3.384232 2.136244 1.090349 2.450897 7 C 2.485409 1.500280 2.541962 2.881075 3.491784 8 H 3.049088 2.127054 3.034145 3.379309 4.003044 9 H 3.327321 2.152039 3.448307 3.858379 4.239694 10 C 2.880964 2.542433 1.502210 2.487431 3.953004 11 H 3.857732 3.448273 2.153198 3.328376 4.940298 12 H 3.377870 3.033693 2.128549 3.049756 4.364177 13 H 3.444949 3.923815 1.086892 2.131153 4.296205 14 H 2.132466 1.087262 3.924282 3.446832 2.512872 15 C 4.181692 4.859765 3.961379 3.554001 4.482708 16 H 4.623009 5.224599 3.796641 3.737255 5.099216 17 C 4.119784 4.593084 4.510527 3.962931 4.320795 18 H 4.483144 4.654633 4.927049 4.521795 4.772389 19 O 4.233303 5.221792 4.257718 3.546891 4.263146 20 O 4.127579 4.785787 5.119466 4.233238 3.963279 21 C 4.190204 5.177855 4.984391 3.985877 3.902632 22 H 5.261040 6.255626 6.023185 5.040968 4.891857 23 H 3.575029 4.690327 4.709759 3.527728 3.084683 6 7 8 9 10 6 H 0.000000 7 C 3.955901 0.000000 8 H 4.365196 1.112136 0.000000 9 H 4.945103 1.107166 1.769358 0.000000 10 C 3.496828 1.540583 2.181185 2.174828 0.000000 11 H 4.241179 2.175637 2.365397 2.645250 1.108540 12 H 4.009834 2.179913 3.054018 2.365665 1.110693 13 H 2.511144 3.494061 3.867592 4.339074 2.202356 14 H 4.302892 2.201058 2.659546 2.435081 3.494822 15 C 3.270822 5.071298 4.693964 6.164054 4.948435 16 H 3.518645 5.156518 4.767097 6.230860 4.771562 17 C 3.878150 4.947487 4.422380 5.979005 5.231840 18 H 4.650305 4.868657 4.148276 5.807291 5.364268 19 O 2.867041 5.711027 5.564834 6.813127 5.498343 20 O 3.969482 5.520507 5.165415 6.521962 5.937197 21 C 3.365023 5.978704 5.838055 7.031290 6.097647 22 H 4.334779 7.068570 6.890282 8.119749 7.173289 23 H 2.867304 5.683205 5.731446 6.688147 5.831473 11 12 13 14 15 11 H 0.000000 12 H 1.772325 0.000000 13 H 2.435701 2.661854 0.000000 14 H 4.339265 3.867918 5.009491 0.000000 15 C 5.114319 5.935096 4.068533 5.614642 0.000000 16 H 4.745605 5.747873 3.652529 6.087344 1.067417 17 C 5.454313 6.264577 4.885879 5.130446 1.345442 18 H 5.482909 6.437951 5.381763 5.062547 2.245395 19 O 5.859871 6.344043 4.324276 5.969264 1.404279 20 O 6.370641 6.872945 5.604092 5.159129 2.259919 21 C 6.610571 6.926105 5.309427 5.700510 2.288814 22 H 7.652057 8.001099 6.265486 6.730876 2.993903 23 H 6.504708 6.538805 5.148474 5.170188 2.993979 16 17 18 19 20 16 H 0.000000 17 C 2.245586 0.000000 18 H 2.899911 1.068631 0.000000 19 O 2.064049 2.262067 3.323784 0.000000 20 O 3.320827 1.403648 2.067783 2.334532 0.000000 21 C 3.258788 2.290468 3.263467 1.457638 1.459523 22 H 3.894990 2.995357 3.904845 2.081548 2.082415 23 H 3.899205 2.994584 3.897302 2.083616 2.083977 21 22 23 21 C 0.000000 22 H 1.097463 0.000000 23 H 1.096770 1.867668 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 1.272298 0.889861 1.074275 2 6 0 2.147580 1.446958 0.223700 3 6 0 1.806665 -1.369497 0.331567 4 6 0 1.019901 -0.552834 1.047537 5 1 0 0.718464 1.466650 1.809367 6 1 0 0.165559 -0.913621 1.620943 7 6 0 2.880807 0.635470 -0.803288 8 1 0 2.350097 0.746125 -1.774344 9 1 0 3.895288 1.047660 -0.966825 10 6 0 2.988715 -0.858186 -0.441707 11 1 0 3.125913 -1.451203 -1.368189 12 1 0 3.901266 -1.027877 0.168287 13 1 0 1.651453 -2.444682 0.296626 14 1 0 2.350111 2.515121 0.211567 15 6 0 -1.939402 -0.938499 -0.882413 16 1 0 -1.599708 -1.874390 -1.267243 17 6 0 -2.029552 0.328919 -1.324838 18 1 0 -1.773052 0.860563 -2.215644 19 8 0 -2.437506 -1.043630 0.426342 20 8 0 -2.595744 1.155294 -0.341600 21 6 0 -2.867023 0.296328 0.806786 22 1 0 -3.951834 0.276296 0.971730 23 1 0 -2.247485 0.634932 1.646087 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9786579 0.5526417 0.5255131 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.5827230493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999077 -0.041295 -0.011789 0.000619 Ang= -4.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573982254223E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9984 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 -0.000701733 -0.000737998 0.000282052 2 6 -0.000173644 0.000897747 0.000500285 3 6 0.000713558 -0.000984416 -0.000501765 4 6 -0.001469743 0.000271415 0.000459411 5 1 0.000060423 0.000921650 0.000174737 6 1 0.000866546 0.000005597 -0.000680529 7 6 0.000723000 -0.000140012 -0.001082668 8 1 -0.000106416 -0.000012762 0.000194254 9 1 0.000195885 0.000099127 0.000110775 10 6 -0.000519629 -0.000149762 -0.000927134 11 1 0.000045421 0.000144561 0.000641407 12 1 0.000262644 -0.000253881 0.000319282 13 1 -0.000039228 0.000049922 0.000009945 14 1 -0.000086995 -0.000139331 0.000093783 15 6 -0.000523423 -0.000073715 -0.000249101 16 1 0.000678622 -0.000062763 -0.000046408 17 6 0.000353463 -0.000241036 0.000647931 18 1 -0.000337706 -0.000141895 0.000227713 19 8 0.000287424 0.000260149 -0.000191504 20 8 0.000003831 -0.000538902 0.000066769 21 6 -0.000315286 0.000710817 -0.000584683 22 1 -0.000069236 0.000085932 0.000309734 23 1 0.000152219 0.000029554 0.000225716 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469743 RMS 0.000471966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001186782 RMS 0.000237294 Search for a local minimum. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 45 46 DE= -1.76D-04 DEPred=-3.15D-04 R= 5.60D-01 TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 1.2405D+00 3.1201D+00 Trust test= 5.60D-01 RLast= 1.04D+00 DXMaxT set to 1.24D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 0 0 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00051 0.00186 0.00337 0.00535 Eigenvalues --- 0.00610 0.01022 0.01035 0.01273 0.01714 Eigenvalues --- 0.01790 0.01818 0.01846 0.01903 0.02339 Eigenvalues --- 0.02568 0.03085 0.03312 0.03935 0.04728 Eigenvalues --- 0.04881 0.05098 0.05534 0.06036 0.06689 Eigenvalues --- 0.07647 0.07774 0.07957 0.09070 0.09347 Eigenvalues --- 0.11724 0.12201 0.14746 0.16060 0.16160 Eigenvalues --- 0.17617 0.19663 0.19941 0.21625 0.23134 Eigenvalues --- 0.27481 0.30532 0.31253 0.31589 0.31895 Eigenvalues --- 0.32445 0.32653 0.32959 0.33391 0.33995 Eigenvalues --- 0.34185 0.34910 0.35030 0.35377 0.35878 Eigenvalues --- 0.36698 0.37031 0.40879 0.42641 0.53220 Eigenvalues --- 0.58540 0.66642 0.75854 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-1.99454871D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.42065 0.17077 0.15073 -1.51064 1.76848 Iteration 1 RMS(Cart)= 0.05008434 RMS(Int)= 0.00445092 Iteration 2 RMS(Cart)= 0.00322364 RMS(Int)= 0.00350453 Iteration 3 RMS(Cart)= 0.00000582 RMS(Int)= 0.00350453 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00350453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53530 0.00036 0.00165 -0.00086 -0.00029 2.53501 R2 2.76817 0.00036 0.00189 -0.00170 -0.00287 2.76530 R3 2.05258 0.00022 0.00218 -0.00090 -0.00156 2.05102 R4 2.83512 0.00100 0.00119 0.00090 0.00258 2.83770 R5 2.05463 -0.00013 -0.00051 -0.00031 -0.00082 2.05381 R6 2.53431 0.00119 -0.00097 0.00353 0.00440 2.53871 R7 2.83876 0.00021 -0.00128 0.00270 0.00239 2.84115 R8 2.05393 -0.00005 -0.00044 0.00032 -0.00012 2.05381 R9 2.06046 -0.00078 -0.00297 0.00097 -0.00094 2.05953 R10 5.82921 -0.00024 -0.08493 0.04102 -0.04355 5.78565 R11 5.41842 0.00026 -0.29324 0.06414 -0.22606 5.19236 R12 2.10163 -0.00013 0.00013 -0.00037 -0.00147 2.10017 R13 2.09224 0.00022 -0.00075 0.00016 -0.00058 2.09166 R14 2.91128 0.00044 0.00081 -0.00065 -0.00057 2.91071 R15 7.83911 0.00011 -0.33603 0.15156 -0.18719 7.65192 R16 2.09484 -0.00064 -0.00167 -0.00011 -0.00153 2.09331 R17 2.09890 0.00045 0.00056 0.00071 0.00127 2.10018 R18 8.96789 -0.00026 -0.25423 0.17190 -0.08033 8.88756 R19 2.01713 0.00028 0.00056 -0.00046 -0.00004 2.01709 R20 2.54252 -0.00034 -0.00018 -0.00008 0.00037 2.54289 R21 2.65370 -0.00016 -0.00111 -0.00057 0.00005 2.65375 R22 2.01942 -0.00028 -0.00015 -0.00079 -0.00077 2.01864 R23 2.65251 -0.00021 0.00174 -0.00157 -0.00268 2.64983 R24 2.75454 0.00026 0.00111 -0.00064 0.00023 2.75477 R25 2.75810 -0.00073 -0.00065 -0.00131 -0.00250 2.75560 R26 2.07390 0.00007 -0.00047 -0.00011 -0.00058 2.07333 R27 2.07260 -0.00002 0.00089 -0.00032 0.00000 2.07260 A1 2.10575 -0.00009 -0.00117 0.00001 -0.00024 2.10551 A2 2.14268 -0.00042 -0.00508 0.00037 -0.00169 2.14099 A3 2.03476 0.00051 0.00624 -0.00038 0.00193 2.03668 A4 2.12731 0.00001 -0.00143 -0.00025 -0.00087 2.12644 A5 2.13714 -0.00014 0.00028 -0.00012 -0.00024 2.13689 A6 2.01830 0.00013 0.00111 0.00034 0.00111 2.01941 A7 2.12841 -0.00013 -0.00004 -0.00225 -0.00319 2.12523 A8 2.13622 0.00002 -0.00067 0.00102 0.00078 2.13700 A9 2.01809 0.00010 0.00076 0.00117 0.00234 2.02043 A10 2.10412 0.00010 0.00049 -0.00083 -0.00067 2.10346 A11 2.03901 -0.00005 0.00368 -0.00210 0.00117 2.04019 A12 2.13997 -0.00005 -0.00418 0.00298 -0.00045 2.13951 A13 1.88732 -0.00036 -0.07144 0.02009 -0.04659 1.84073 A14 2.07753 -0.00001 -0.01972 0.01538 0.00679 2.08432 A15 1.88668 -0.00006 -0.00569 0.00121 0.00228 1.88896 A16 1.92576 -0.00010 0.00156 0.00103 0.00046 1.92622 A17 1.98012 0.00002 -0.00108 -0.00339 -0.00552 1.97460 A18 1.84548 0.00014 0.00418 -0.00023 0.00223 1.84771 A19 1.91221 -0.00003 0.00145 -0.00062 -0.00334 1.90887 A20 1.90863 0.00003 -0.00014 0.00218 0.00432 1.91295 A21 2.17723 -0.00024 0.02003 -0.00568 0.02709 2.20432 A22 1.97763 0.00006 -0.00113 -0.00251 -0.00303 1.97460 A23 1.92359 0.00002 -0.00139 0.00418 0.00548 1.92908 A24 1.88788 -0.00005 0.00016 -0.00096 -0.00193 1.88594 A25 1.90834 0.00002 0.00233 0.00025 0.00061 1.90895 A26 1.91195 0.00003 0.00023 0.00003 0.00022 1.91217 A27 1.85000 -0.00010 -0.00016 -0.00092 -0.00130 1.84870 A28 1.47734 -0.00024 0.02780 -0.02912 0.00790 1.48524 A29 2.38723 0.00001 -0.00167 0.00105 0.00036 2.38759 A30 1.96410 0.00040 0.00228 -0.00100 0.00019 1.96429 A31 1.93181 -0.00041 -0.00059 -0.00004 -0.00051 1.93130 A32 1.81974 0.00015 -0.00499 0.00119 0.00201 1.82175 A33 2.38427 -0.00005 -0.00039 0.00037 0.00235 2.38662 A34 1.92973 0.00036 0.00067 0.00004 0.00007 1.92980 A35 1.96909 -0.00031 -0.00039 -0.00040 -0.00235 1.96674 A36 1.70739 0.00018 -0.02804 -0.00114 -0.02137 1.68602 A37 1.85349 0.00016 0.00055 -0.00051 -0.00068 1.85281 A38 1.85422 0.00001 -0.00089 0.00005 0.00088 1.85511 A39 1.85551 -0.00013 -0.00006 0.00045 0.00012 1.85563 A40 1.88990 0.00018 0.00081 0.00022 0.00260 1.89250 A41 1.89345 -0.00009 -0.00437 0.00142 -0.00205 1.89140 A42 1.88885 0.00019 0.00266 0.00036 0.00027 1.88913 A43 1.89170 0.00000 -0.00131 -0.00087 0.00162 1.89333 A44 2.03642 -0.00016 0.00211 -0.00143 -0.00237 2.03406 A45 0.84585 0.00019 0.02948 -0.00924 0.01939 0.86524 A46 2.30081 0.00005 -0.01374 -0.00015 0.00424 2.30505 A47 1.87752 -0.00029 0.09030 -0.02279 0.06246 1.93998 D1 0.02255 -0.00009 0.00362 0.00153 0.00308 0.02563 D2 3.13103 -0.00002 0.00212 0.00088 0.00289 3.13392 D3 -3.11885 -0.00016 0.00273 0.00074 -0.00032 -3.11917 D4 -0.01036 -0.00008 0.00124 0.00010 -0.00051 -0.01088 D5 0.18970 0.00010 0.00244 0.00512 0.00784 0.19754 D6 -2.93853 -0.00005 0.00174 0.00171 0.00195 -2.93658 D7 -2.95208 0.00016 0.00330 0.00586 0.01105 -2.94103 D8 0.20287 0.00001 0.00260 0.00244 0.00516 0.20803 D9 2.30809 0.00025 0.01284 0.00714 0.02052 2.32861 D10 -0.83331 0.00019 0.01197 0.00638 0.01724 -0.81607 D11 1.71935 -0.00005 -0.01106 -0.01538 -0.02593 1.69342 D12 -2.55356 0.00004 -0.00842 -0.01442 -0.02173 -2.57528 D13 -0.40505 0.00002 -0.00820 -0.01325 -0.01972 -0.42477 D14 -1.39126 -0.00011 -0.00964 -0.01477 -0.02573 -1.41698 D15 0.61902 -0.00003 -0.00701 -0.01381 -0.02152 0.59750 D16 2.76753 -0.00005 -0.00679 -0.01264 -0.01952 2.74801 D17 0.02547 -0.00006 -0.00293 0.00116 -0.00001 0.02546 D18 -3.13028 0.00010 -0.00215 0.00474 0.00624 -3.12404 D19 3.13314 -0.00009 -0.00032 -0.00108 -0.00218 3.13096 D20 -0.02260 0.00007 0.00046 0.00249 0.00406 -0.01854 D21 -0.40706 -0.00003 -0.00222 -0.01282 -0.01717 -0.42423 D22 -2.55176 -0.00012 -0.00339 -0.01448 -0.01991 -2.57167 D23 1.71624 0.00001 -0.00251 -0.01510 -0.02021 1.69602 D24 2.76629 0.00000 -0.00464 -0.01072 -0.01511 2.75119 D25 0.62159 -0.00009 -0.00580 -0.01238 -0.01784 0.60375 D26 -1.39360 0.00004 -0.00493 -0.01300 -0.01815 -1.41175 D27 0.68124 -0.00014 0.05622 -0.01906 0.03133 0.71257 D28 -2.44670 -0.00029 0.05548 -0.02252 0.02531 -2.42139 D29 0.76035 -0.00047 0.02210 -0.01216 0.00355 0.76389 D30 -0.55625 -0.00012 -0.15185 0.03858 -0.11998 -0.67623 D31 -0.71786 0.00003 -0.03759 0.01568 -0.02102 -0.73889 D32 1.56574 0.00029 -0.10291 0.03913 -0.07251 1.49324 D33 -0.68484 -0.00007 0.07924 -0.00588 0.06902 -0.61582 D34 -2.74718 -0.00001 0.07805 -0.00756 0.06618 -2.68100 D35 1.48092 -0.00011 0.07517 -0.00968 0.06157 1.54249 D36 0.56779 0.00006 0.00748 0.01770 0.02528 0.59307 D37 2.72090 0.00015 0.00660 0.02154 0.03071 2.75161 D38 -1.54196 0.00005 0.00785 0.02059 0.02962 -1.51234 D39 -1.54229 0.00014 0.01437 0.01887 0.02844 -1.51386 D40 0.61082 0.00023 0.01349 0.02271 0.03387 0.64468 D41 2.63114 0.00014 0.01474 0.02177 0.03277 2.66391 D42 2.72569 -0.00003 0.00863 0.01827 0.02521 2.75089 D43 -1.40439 0.00006 0.00775 0.02211 0.03064 -1.37375 D44 0.61593 -0.00003 0.00899 0.02117 0.02955 0.64548 D45 -0.42856 0.00003 -0.13989 0.02185 -0.12175 -0.55031 D46 0.55795 -0.00008 0.06334 -0.01622 0.04526 0.60321 D47 -1.62682 -0.00019 0.06410 -0.01608 0.04488 -1.58194 D48 2.59686 -0.00018 0.06272 -0.01574 0.04503 2.64189 D49 0.61750 -0.00003 -0.09453 0.01528 -0.08179 0.53571 D50 1.25867 -0.00014 0.02972 -0.00246 0.02791 1.28658 D51 -1.89515 -0.00002 0.03841 -0.00082 0.03544 -1.85971 D52 -0.02950 0.00017 0.01283 0.00182 0.01620 -0.01330 D53 3.12816 0.00005 0.00779 0.00028 0.00737 3.13552 D54 3.12417 0.00004 0.00425 0.00021 0.00877 3.13293 D55 -0.00137 -0.00008 -0.00079 -0.00133 -0.00006 -0.00143 D56 -3.13454 0.00001 -0.01146 -0.00062 -0.01146 3.13718 D57 -0.00190 0.00011 -0.00509 0.00059 -0.00595 -0.00785 D58 -1.23149 0.00007 0.02072 -0.00515 0.01643 -1.21506 D59 1.89379 0.00019 0.02581 -0.00358 0.02540 1.91920 D60 0.00403 0.00002 0.00634 0.00149 0.00606 0.01009 D61 -3.12560 -0.00007 0.00269 0.00033 -0.00054 -3.12613 D62 0.00424 -0.00009 0.00869 0.00033 0.00935 0.01359 D63 2.03048 0.00015 0.01214 0.00109 0.01100 2.04148 D64 -2.02705 0.00002 0.01238 0.00041 0.00841 -2.01864 D65 -0.00501 0.00005 -0.00915 -0.00108 -0.00941 -0.01442 D66 -2.03195 -0.00019 -0.01137 -0.00174 -0.01262 -2.04457 D67 2.02745 -0.00012 -0.01490 0.00038 -0.01093 2.01652 D68 1.23466 -0.00004 0.10516 -0.02847 0.07801 1.31267 D69 0.37143 -0.00002 0.00011 0.00495 -0.00170 0.36973 D70 -0.77315 0.00016 0.10817 -0.02929 0.07810 -0.69505 D71 -1.63638 0.00017 0.00312 0.00413 -0.00161 -1.63799 D72 -2.90944 0.00002 0.10420 -0.02805 0.07812 -2.83132 D73 2.51052 0.00004 -0.00085 0.00537 -0.00159 2.50893 Item Value Threshold Converged? Maximum Force 0.001187 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.170694 0.001800 NO RMS Displacement 0.051126 0.001200 NO Predicted change in Energy=-1.006029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060891 0.707396 1.359982 2 6 0 1.998408 1.409174 0.705677 3 6 0 1.747752 -1.393138 0.331010 4 6 0 0.860056 -0.714089 1.076455 5 1 0 0.420966 1.148629 2.117475 6 1 0 -0.035482 -1.177544 1.489981 7 6 0 2.854581 0.786560 -0.359337 8 1 0 2.406378 1.023455 -1.348334 9 1 0 3.860219 1.248944 -0.364289 10 6 0 2.988755 -0.740765 -0.211905 11 1 0 3.263093 -1.181711 -1.190358 12 1 0 3.830159 -0.975754 0.475084 13 1 0 1.634605 -2.451077 0.109282 14 1 0 2.167730 2.467151 0.887925 15 6 0 -1.791430 -0.749325 -1.318889 16 1 0 -1.375729 -1.569217 -1.861389 17 6 0 -1.874413 0.585282 -1.469503 18 1 0 -1.545652 1.309678 -2.182429 19 8 0 -2.427406 -1.154641 -0.134267 20 8 0 -2.572324 1.159615 -0.397441 21 6 0 -2.932996 0.061181 0.491214 22 1 0 -4.027576 -0.000293 0.534448 23 1 0 -2.411873 0.201071 1.446079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341472 0.000000 3 C 2.437787 2.838337 0.000000 4 C 1.463332 2.437533 1.343429 0.000000 5 H 1.085351 2.132928 3.378225 2.178587 0.000000 6 H 2.184475 3.382743 2.137667 1.089854 2.452178 7 C 2.485890 1.501644 2.540223 2.879510 3.491157 8 H 3.040593 2.129361 3.015611 3.360026 3.996168 9 H 3.332060 2.153333 3.453485 3.863964 4.242368 10 C 2.878309 2.538697 1.503474 2.488361 3.948337 11 H 3.862985 3.450661 2.157665 3.336420 4.944687 12 H 3.359298 3.016019 2.128705 3.041648 4.339706 13 H 3.445193 3.922955 1.086830 2.133654 4.296935 14 H 2.131823 1.086830 3.922801 3.444683 2.510275 15 C 4.175419 4.808415 3.957585 3.573415 4.506165 16 H 4.636520 5.181259 3.820177 3.789579 5.142583 17 C 4.078837 4.517627 4.502897 3.955704 4.295642 18 H 4.439087 4.572900 4.946626 4.528067 4.731036 19 O 4.227077 5.183289 4.207768 3.530913 4.299840 20 O 4.061193 4.708582 5.070528 4.179040 3.909567 21 C 4.138054 5.116818 4.904092 3.915456 3.882825 22 H 5.203348 6.190994 5.944394 4.969127 4.859581 23 H 3.510537 4.632309 4.592098 3.417552 3.061636 6 7 8 9 10 6 H 0.000000 7 C 3.953498 0.000000 8 H 4.343168 1.111360 0.000000 9 H 4.950015 1.106856 1.769984 0.000000 10 C 3.497599 1.540279 2.177867 2.177524 0.000000 11 H 4.250274 2.175217 2.371007 2.635722 1.107730 12 H 4.001739 2.180312 3.057588 2.377968 1.111366 13 H 2.513445 3.491452 3.846122 4.343706 2.205006 14 H 4.301211 2.202683 2.672464 2.432404 3.489188 15 C 3.340131 4.986492 4.556886 6.070048 4.906695 16 H 3.630613 5.069652 4.614056 6.131761 4.738760 17 C 3.904840 4.861725 4.304863 5.877751 5.195224 18 H 4.685455 4.791594 4.049219 5.703750 5.352394 19 O 2.891368 5.631901 5.439074 6.735307 5.432506 20 O 3.931952 5.439846 5.070523 6.433249 5.879750 21 C 3.305687 5.894546 5.728772 6.949133 6.017028 22 H 4.270337 6.984417 6.781496 8.036519 7.094663 23 H 2.747679 5.598023 5.630328 6.611703 5.727368 11 12 13 14 15 11 H 0.000000 12 H 1.771350 0.000000 13 H 2.439739 2.670364 0.000000 14 H 4.339732 3.845479 5.007941 0.000000 15 C 5.074611 5.905241 4.083302 5.557939 0.000000 16 H 4.703096 5.736948 3.704502 6.033829 1.067397 17 C 5.440051 6.225785 4.901556 5.043591 1.345640 18 H 5.505928 6.417548 5.432242 4.955403 2.246242 19 O 5.787732 6.289708 4.270831 5.939489 1.404307 20 O 6.337398 6.805357 5.567057 5.082315 2.258963 21 C 6.539418 6.842204 5.226882 5.653625 2.288355 22 H 7.584494 7.918273 6.184449 6.677952 2.999376 23 H 6.408441 6.425785 5.019452 5.139982 2.988854 16 17 18 19 20 16 H 0.000000 17 C 2.245914 0.000000 18 H 2.901720 1.068221 0.000000 19 O 2.064182 2.261856 3.323451 0.000000 20 O 3.319866 1.402232 2.064644 2.333676 0.000000 21 C 3.258530 2.289038 3.260650 1.457762 1.458201 22 H 3.903056 2.999138 3.906071 2.083324 2.081241 23 H 3.891896 2.989499 3.891712 2.082231 2.084015 21 22 23 21 C 0.000000 22 H 1.097157 0.000000 23 H 1.096770 1.866043 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 1.259251 0.880425 1.093857 2 6 0 2.115837 1.442076 0.227627 3 6 0 1.788532 -1.375249 0.335830 4 6 0 1.008464 -0.560990 1.066088 5 1 0 0.723799 1.454112 1.843630 6 1 0 0.166230 -0.926251 1.653464 7 6 0 2.825442 0.634611 -0.820894 8 1 0 2.260192 0.727938 -1.773210 9 1 0 3.827822 1.059201 -1.021116 10 6 0 2.959538 -0.854374 -0.450216 11 1 0 3.104741 -1.450962 -1.372204 12 1 0 3.877275 -1.005144 0.158193 13 1 0 1.636586 -2.450818 0.300261 14 1 0 2.318595 2.509779 0.217693 15 6 0 -1.921131 -0.887716 -0.953818 16 1 0 -1.585656 -1.794727 -1.405621 17 6 0 -2.007031 0.408926 -1.303226 18 1 0 -1.761462 1.002595 -2.156659 19 8 0 -2.409071 -1.083216 0.348400 20 8 0 -2.559289 1.164927 -0.259325 21 6 0 -2.818876 0.230415 0.829551 22 1 0 -3.900160 0.210353 1.014416 23 1 0 -2.181242 0.501483 1.679757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9620875 0.5649195 0.5373600 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.4917610122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 -0.014797 -0.000871 -0.000338 Ang= -1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573341078778E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9984 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 -0.000375331 -0.000156995 0.000358125 2 6 0.000433867 0.001089215 -0.000393075 3 6 -0.000407989 0.000633263 0.000562382 4 6 0.000439703 -0.002196188 -0.000954363 5 1 -0.000354950 0.001042646 0.000475841 6 1 0.000789556 -0.000118234 -0.000882862 7 6 0.000081835 -0.000203758 -0.000197951 8 1 -0.000224748 0.000433885 -0.000020687 9 1 0.000214666 -0.000122750 0.000081708 10 6 -0.000573365 -0.000519819 -0.000102662 11 1 -0.000235519 -0.000065647 0.000467795 12 1 0.000118295 -0.000172504 0.000176715 13 1 -0.000034228 0.000287947 0.000015049 14 1 -0.000021012 0.000022640 0.000022941 15 6 -0.000214017 0.000019152 -0.000219313 16 1 0.000486924 -0.000059939 -0.000141779 17 6 0.000433221 -0.000807602 -0.000115285 18 1 -0.000004540 -0.000152555 -0.000011904 19 8 0.000205938 0.000303369 -0.000242105 20 8 -0.000329663 0.000465000 0.000596346 21 6 -0.000487356 0.000190362 0.000061056 22 1 -0.000172545 -0.000112098 0.000118894 23 1 0.000231256 0.000200609 0.000345134 ------------------------------------------------------------------- Cartesian Forces: Max 0.002196188 RMS 0.000475269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001350858 RMS 0.000268915 Search for a local minimum. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 46 47 DE= 6.41D-05 DEPred=-1.01D-04 R=-6.37D-01 Trust test=-6.37D-01 RLast= 4.49D-01 DXMaxT set to 6.20D-01 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 0 0 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00038 0.00120 0.00327 0.00527 Eigenvalues --- 0.00616 0.01027 0.01050 0.01277 0.01713 Eigenvalues --- 0.01788 0.01814 0.01871 0.01940 0.02348 Eigenvalues --- 0.02633 0.03086 0.03244 0.03923 0.04667 Eigenvalues --- 0.04953 0.05161 0.05502 0.06012 0.06685 Eigenvalues --- 0.07604 0.07784 0.07890 0.09126 0.09186 Eigenvalues --- 0.11687 0.12155 0.14957 0.16059 0.16180 Eigenvalues --- 0.17682 0.19507 0.19919 0.21513 0.23160 Eigenvalues --- 0.27531 0.30584 0.31201 0.31875 0.32158 Eigenvalues --- 0.32382 0.32886 0.33348 0.33774 0.33991 Eigenvalues --- 0.34447 0.34963 0.35048 0.35750 0.36294 Eigenvalues --- 0.36892 0.37006 0.40894 0.42824 0.54306 Eigenvalues --- 0.57285 0.62551 0.80256 Eigenvalue 1 is 9.53D-05 Eigenvector: R15 R18 R11 D30 R10 1 -0.56694 -0.50144 -0.38716 -0.19496 -0.18273 D45 D32 D70 D68 D72 1 -0.17314 -0.14852 0.13411 0.13301 0.13295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-2.38487635D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97829 -0.17077 0.23855 -0.41504 0.36897 Iteration 1 RMS(Cart)= 0.00774593 RMS(Int)= 0.00179700 Iteration 2 RMS(Cart)= 0.00003361 RMS(Int)= 0.00179683 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00179683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53501 0.00072 0.00104 0.00045 0.00095 2.53596 R2 2.76530 0.00129 0.00168 0.00196 0.00185 2.76715 R3 2.05102 0.00072 0.00124 0.00118 0.00134 2.05235 R4 2.83770 0.00018 -0.00023 0.00033 0.00045 2.83814 R5 2.05381 0.00002 0.00010 -0.00023 -0.00013 2.05368 R6 2.53871 -0.00135 -0.00197 0.00022 -0.00060 2.53811 R7 2.84115 -0.00048 -0.00153 0.00017 -0.00054 2.84062 R8 2.05381 -0.00028 -0.00003 -0.00028 -0.00031 2.05350 R9 2.05953 -0.00063 -0.00095 -0.00058 -0.00113 2.05840 R10 5.78565 -0.00018 -0.02822 0.02046 -0.00728 5.77838 R11 5.19236 0.00055 -0.01027 0.02120 0.01249 5.20485 R12 2.10017 0.00019 0.00023 0.00068 0.00021 2.10037 R13 2.09166 0.00014 0.00007 -0.00039 -0.00032 2.09134 R14 2.91071 0.00050 0.00031 0.00085 0.00077 2.91148 R15 7.65192 0.00003 -0.04138 0.07443 0.03145 7.68336 R16 2.09331 -0.00039 -0.00030 -0.00055 -0.00056 2.09274 R17 2.10018 0.00024 -0.00003 0.00055 0.00052 2.10070 R18 8.88756 -0.00033 -0.06510 0.09770 0.03359 8.92115 R19 2.01709 0.00019 0.00043 -0.00007 0.00024 2.01733 R20 2.54289 -0.00033 -0.00026 -0.00071 -0.00047 2.54242 R21 2.65375 -0.00012 -0.00033 -0.00090 -0.00062 2.65313 R22 2.01864 0.00001 0.00030 -0.00031 0.00003 2.01867 R23 2.64983 0.00085 0.00174 0.00053 0.00084 2.65067 R24 2.75477 0.00016 0.00061 -0.00030 -0.00006 2.75471 R25 2.75560 -0.00007 0.00059 -0.00066 -0.00045 2.75515 R26 2.07333 0.00018 0.00000 -0.00003 -0.00003 2.07329 R27 2.07260 0.00016 0.00046 0.00041 0.00050 2.07310 A1 2.10551 -0.00024 -0.00038 -0.00049 -0.00041 2.10509 A2 2.14099 -0.00010 -0.00146 -0.00170 -0.00160 2.13939 A3 2.03668 0.00034 0.00184 0.00219 0.00201 2.03870 A4 2.12644 -0.00044 -0.00026 -0.00124 -0.00091 2.12553 A5 2.13689 0.00019 0.00017 0.00061 0.00049 2.13738 A6 2.01941 0.00026 0.00005 0.00063 0.00042 2.01983 A7 2.12523 0.00021 0.00122 -0.00109 -0.00045 2.12478 A8 2.13700 -0.00014 -0.00058 0.00041 0.00011 2.13712 A9 2.02043 -0.00007 -0.00060 0.00065 0.00032 2.02075 A10 2.10346 0.00023 0.00034 0.00003 0.00037 2.10383 A11 2.04019 -0.00026 0.00163 0.00010 0.00037 2.04056 A12 2.13951 0.00003 -0.00200 -0.00012 -0.00074 2.13877 A13 1.84073 -0.00018 -0.00087 0.00788 0.00927 1.85000 A14 2.08432 0.00024 -0.01023 0.01015 0.00491 2.08923 A15 1.88896 -0.00008 -0.00361 -0.00264 -0.00240 1.88656 A16 1.92622 -0.00012 0.00080 0.00150 0.00106 1.92728 A17 1.97460 0.00014 0.00132 -0.00158 -0.00070 1.97389 A18 1.84771 0.00014 0.00083 0.00101 0.00091 1.84861 A19 1.90887 -0.00004 0.00215 0.00171 0.00133 1.91020 A20 1.91295 -0.00004 -0.00152 0.00015 -0.00010 1.91285 A21 2.20432 -0.00016 -0.01024 0.00089 -0.00231 2.20201 A22 1.97460 0.00007 0.00077 -0.00143 -0.00018 1.97442 A23 1.92908 -0.00007 -0.00255 0.00057 -0.00022 1.92885 A24 1.88594 0.00001 0.00041 -0.00032 -0.00068 1.88526 A25 1.90895 0.00001 0.00111 0.00128 0.00096 1.90990 A26 1.91217 0.00005 0.00000 0.00037 0.00041 1.91258 A27 1.84870 -0.00008 0.00022 -0.00042 -0.00031 1.84839 A28 1.48524 0.00007 -0.00261 -0.01177 -0.00891 1.47633 A29 2.38759 0.00014 -0.00108 0.00049 0.00050 2.38809 A30 1.96429 0.00012 0.00126 0.00001 0.00014 1.96443 A31 1.93130 -0.00026 -0.00018 -0.00049 -0.00064 1.93066 A32 1.82175 -0.00006 -0.00060 0.00049 0.00294 1.82468 A33 2.38662 -0.00017 -0.00150 -0.00108 -0.00105 2.38557 A34 1.92980 0.00024 0.00036 0.00067 0.00066 1.93047 A35 1.96674 -0.00008 0.00101 0.00043 0.00040 1.96714 A36 1.68602 0.00014 0.00079 -0.00498 -0.00011 1.68590 A37 1.85281 0.00039 0.00055 0.00039 0.00061 1.85342 A38 1.85511 -0.00025 -0.00062 -0.00079 -0.00066 1.85445 A39 1.85563 -0.00012 -0.00016 0.00022 0.00004 1.85566 A40 1.89250 -0.00001 -0.00038 -0.00070 -0.00036 1.89214 A41 1.89140 0.00007 -0.00134 0.00101 0.00001 1.89141 A42 1.88913 0.00020 0.00140 0.00132 0.00136 1.89049 A43 1.89333 -0.00016 -0.00107 -0.00091 -0.00009 1.89324 A44 2.03406 0.00001 0.00142 -0.00085 -0.00089 2.03317 A45 0.86524 0.00029 0.00332 -0.00217 0.00121 0.86645 A46 2.30505 0.00009 -0.01110 -0.00267 -0.00505 2.30000 A47 1.93998 -0.00023 -0.00530 -0.00456 -0.01093 1.92905 D1 0.02563 -0.00012 0.00098 0.00374 0.00350 0.02913 D2 3.13392 0.00003 -0.00008 0.00380 0.00362 3.13754 D3 -3.11917 -0.00020 0.00200 0.00271 0.00276 -3.11641 D4 -0.01088 -0.00005 0.00094 0.00277 0.00288 -0.00800 D5 0.19754 0.00013 -0.00252 0.00190 -0.00054 0.19700 D6 -2.93658 0.00002 -0.00120 0.00029 -0.00187 -2.93845 D7 -2.94103 0.00020 -0.00346 0.00288 0.00017 -2.94087 D8 0.20803 0.00010 -0.00215 0.00126 -0.00117 0.20686 D9 2.32861 0.00028 -0.00151 0.00921 0.00832 2.33694 D10 -0.81607 0.00020 -0.00053 0.00821 0.00761 -0.80846 D11 1.69342 0.00011 0.00471 -0.01074 -0.00568 1.68774 D12 -2.57528 0.00017 0.00412 -0.01021 -0.00539 -2.58067 D13 -0.42477 0.00013 0.00370 -0.01003 -0.00523 -0.43000 D14 -1.41698 -0.00003 0.00571 -0.01079 -0.00579 -1.42277 D15 0.59750 0.00003 0.00512 -0.01027 -0.00550 0.59200 D16 2.74801 -0.00001 0.00469 -0.01008 -0.00534 2.74267 D17 0.02546 0.00001 -0.00103 -0.00019 -0.00009 0.02537 D18 -3.12404 0.00012 -0.00239 0.00152 0.00132 -3.12272 D19 3.13096 -0.00004 0.00078 -0.00093 -0.00052 3.13044 D20 -0.01854 0.00007 -0.00059 0.00078 0.00090 -0.01764 D21 -0.42423 -0.00011 0.00552 -0.00632 -0.00205 -0.42627 D22 -2.57167 -0.00012 0.00545 -0.00738 -0.00299 -2.57466 D23 1.69602 0.00000 0.00634 -0.00700 -0.00212 1.69390 D24 2.75119 -0.00007 0.00384 -0.00562 -0.00165 2.74954 D25 0.60375 -0.00008 0.00377 -0.00668 -0.00260 0.60115 D26 -1.41175 0.00005 0.00466 -0.00630 -0.00172 -1.41347 D27 0.71257 -0.00038 0.00177 -0.01207 -0.01384 0.69873 D28 -2.42139 -0.00049 0.00309 -0.01372 -0.01521 -2.43659 D29 0.76389 -0.00051 0.00351 -0.01128 -0.01057 0.75332 D30 -0.67623 -0.00032 0.00819 -0.00408 0.00142 -0.67481 D31 -0.73889 0.00004 -0.00046 0.01061 0.01142 -0.72747 D32 1.49324 0.00030 0.00585 0.01100 0.01305 1.50629 D33 -0.61582 -0.00035 -0.00476 0.00626 -0.00087 -0.61669 D34 -2.68100 -0.00025 -0.00437 0.00529 -0.00138 -2.68238 D35 1.54249 -0.00025 -0.00413 0.00370 -0.00244 1.54005 D36 0.59307 0.00016 -0.00643 0.01104 0.00460 0.59768 D37 2.75161 0.00012 -0.00838 0.01172 0.00490 2.75651 D38 -1.51234 0.00006 -0.00749 0.01214 0.00531 -1.50704 D39 -1.51386 0.00019 -0.00428 0.01424 0.00719 -1.50667 D40 0.64468 0.00016 -0.00623 0.01492 0.00749 0.65217 D41 2.66391 0.00010 -0.00534 0.01534 0.00789 2.67180 D42 2.75089 0.00007 -0.00561 0.01198 0.00541 2.75630 D43 -1.37375 0.00004 -0.00756 0.01266 0.00570 -1.36805 D44 0.64548 -0.00002 -0.00667 0.01308 0.00611 0.65159 D45 -0.55031 -0.00009 0.01202 -0.00580 0.00458 -0.54573 D46 0.60321 -0.00010 -0.00365 0.00120 -0.00326 0.59994 D47 -1.58194 -0.00015 -0.00364 0.00173 -0.00355 -1.58549 D48 2.64189 -0.00017 -0.00434 0.00087 -0.00436 2.63753 D49 0.53571 -0.00026 0.01110 -0.00908 0.00040 0.53611 D50 1.28658 0.00005 -0.00897 0.00712 -0.00087 1.28571 D51 -1.85971 0.00019 -0.00705 0.00825 0.00089 -1.85883 D52 -0.01330 0.00010 -0.00154 0.00332 0.00272 -0.01057 D53 3.13552 0.00004 0.00102 -0.00057 0.00022 3.13574 D54 3.13293 -0.00004 -0.00345 0.00220 0.00098 3.13392 D55 -0.00143 -0.00010 -0.00089 -0.00169 -0.00152 -0.00295 D56 3.13718 -0.00001 -0.00073 0.00067 0.00010 3.13728 D57 -0.00785 0.00009 0.00067 0.00151 0.00138 -0.00647 D58 -1.21506 -0.00005 0.00105 -0.00160 -0.00008 -1.21514 D59 1.91920 0.00001 -0.00158 0.00235 0.00247 1.92166 D60 0.01009 0.00006 0.00073 0.00114 0.00099 0.01108 D61 -3.12613 0.00002 0.00275 -0.00175 -0.00087 -3.12700 D62 0.01359 -0.00005 -0.00021 -0.00076 -0.00073 0.01286 D63 2.04148 0.00011 0.00115 0.00055 0.00069 2.04217 D64 -2.01864 0.00016 0.00178 -0.00031 -0.00065 -2.01929 D65 -0.01442 0.00000 -0.00031 -0.00018 -0.00011 -0.01453 D66 -2.04457 -0.00002 -0.00048 -0.00013 -0.00038 -2.04495 D67 2.01652 -0.00006 -0.00246 0.00066 -0.00013 2.01639 D68 1.31267 0.00004 -0.00183 -0.00459 -0.00581 1.30686 D69 0.36973 -0.00013 0.00198 0.00169 0.00073 0.37046 D70 -0.69505 0.00023 -0.00041 -0.00490 -0.00581 -0.70086 D71 -1.63799 0.00005 0.00341 0.00138 0.00073 -1.63726 D72 -2.83132 0.00008 -0.00240 -0.00531 -0.00692 -2.83823 D73 2.50893 -0.00009 0.00141 0.00097 -0.00038 2.50855 Item Value Threshold Converged? Maximum Force 0.001351 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.037070 0.001800 NO RMS Displacement 0.007743 0.001200 NO Predicted change in Energy=-2.608171D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.058670 0.707401 1.351061 2 6 0 2.002479 1.409163 0.704806 3 6 0 1.751000 -1.393228 0.323934 4 6 0 0.858759 -0.714431 1.063586 5 1 0 0.414114 1.150098 2.104777 6 1 0 -0.038941 -1.178271 1.470364 7 6 0 2.862817 0.786746 -0.357295 8 1 0 2.415916 1.024611 -1.346772 9 1 0 3.868478 1.248698 -0.359516 10 6 0 2.996193 -0.740940 -0.208605 11 1 0 3.278996 -1.182695 -1.183941 12 1 0 3.831577 -0.976156 0.486056 13 1 0 1.638737 -2.450683 0.100254 14 1 0 2.174142 2.465883 0.891696 15 6 0 -1.795846 -0.750055 -1.312913 16 1 0 -1.378095 -1.570689 -1.852958 17 6 0 -1.880778 0.583891 -1.466074 18 1 0 -1.553350 1.306486 -2.181459 19 8 0 -2.431065 -1.153037 -0.127479 20 8 0 -2.581132 1.160089 -0.396026 21 6 0 -2.939936 0.063061 0.494726 22 1 0 -4.034286 -0.001819 0.538370 23 1 0 -2.419737 0.206462 1.449880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341973 0.000000 3 C 2.438638 2.839314 0.000000 4 C 1.464313 2.438539 1.343111 0.000000 5 H 1.086057 2.133057 3.380410 2.181342 0.000000 6 H 2.185118 3.383532 2.136446 1.089257 2.455410 7 C 2.485904 1.501880 2.540176 2.879007 3.491413 8 H 3.036617 2.127859 3.013191 3.355419 3.992010 9 H 3.333782 2.154179 3.454069 3.864907 4.244419 10 C 2.878236 2.538647 1.503191 2.487528 3.949036 11 H 3.863748 3.451752 2.157031 3.335896 4.946225 12 H 3.357322 3.013835 2.128152 3.039686 4.338233 13 H 3.445938 3.923800 1.086668 2.133295 4.299237 14 H 2.132499 1.086762 3.923537 3.445893 2.510090 15 C 4.167636 4.812555 3.958921 3.563136 4.491671 16 H 4.625284 5.181694 3.815965 3.773979 5.126242 17 C 4.073310 4.524762 4.505879 3.948402 4.282300 18 H 4.433988 4.580937 4.948150 4.520254 4.718812 19 O 4.222032 5.187859 4.213210 3.526181 4.287475 20 O 4.062684 4.720525 5.079876 4.180567 3.902002 21 C 4.139726 5.126752 4.914757 3.918951 3.876024 22 H 5.205925 6.201701 5.954120 4.972480 4.854771 23 H 3.515681 4.643018 4.606714 3.427215 3.057785 6 7 8 9 10 6 H 0.000000 7 C 3.952446 0.000000 8 H 4.337657 1.111470 0.000000 9 H 4.950411 1.106689 1.770545 0.000000 10 C 3.496031 1.540688 2.179293 2.177686 0.000000 11 H 4.249008 2.176062 2.375631 2.634167 1.107433 12 H 3.998828 2.181183 3.060462 2.380405 1.111642 13 H 2.512139 3.491228 3.843900 4.343796 2.204837 14 H 4.302610 2.203123 2.673286 2.432663 3.488573 15 C 3.319144 4.997809 4.570505 6.081821 4.917643 16 H 3.604414 5.077385 4.624535 6.140508 4.746238 17 C 3.888476 4.875677 4.320885 5.892401 5.207806 18 H 4.669397 4.806270 4.065861 5.720056 5.364927 19 O 2.876803 5.642761 5.451793 6.745845 5.443485 20 O 3.926076 5.456873 5.088493 6.450323 5.895387 21 C 3.302809 5.909450 5.744636 6.963474 6.031477 22 H 4.267954 6.999576 6.797972 8.051315 7.108579 23 H 2.754286 5.613197 5.645721 6.625845 5.742859 11 12 13 14 15 11 H 0.000000 12 H 1.771128 0.000000 13 H 2.438730 2.670510 0.000000 14 H 4.340633 3.841779 5.008559 0.000000 15 C 5.094883 5.912300 4.084793 5.564473 0.000000 16 H 4.720870 5.741527 3.700094 6.037004 1.067523 17 C 5.461107 6.235027 4.903979 5.054042 1.345393 18 H 5.526539 6.428338 5.432491 4.968167 2.245560 19 O 5.807047 6.295109 4.277737 5.945017 1.403977 20 O 6.360075 6.816484 5.575954 5.096661 2.259647 21 C 6.560865 6.850798 5.238203 5.664356 2.288594 22 H 7.605585 7.926151 6.194519 6.690214 2.999620 23 H 6.429800 6.434786 5.035188 5.149783 2.989514 16 17 18 19 20 16 H 0.000000 17 C 2.246015 0.000000 18 H 2.901166 1.068236 0.000000 19 O 2.064088 2.260878 3.322419 0.000000 20 O 3.320707 1.402677 2.065318 2.333493 0.000000 21 C 3.258851 2.288628 3.260475 1.457732 1.457961 22 H 3.903224 2.999741 3.906939 2.083021 2.082013 23 H 3.892560 2.989267 3.891953 2.082409 2.083944 21 22 23 21 C 0.000000 22 H 1.097140 0.000000 23 H 1.097037 1.865744 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 1.254353 0.879336 1.087894 2 6 0 2.119350 1.442952 0.230569 3 6 0 1.792140 -1.375653 0.331082 4 6 0 1.004999 -0.563219 1.055172 5 1 0 0.712133 1.453363 1.833555 6 1 0 0.158979 -0.930640 1.634595 7 6 0 2.835862 0.636902 -0.814677 8 1 0 2.273503 0.731082 -1.768747 9 1 0 3.838672 1.062235 -1.010187 10 6 0 2.969639 -0.852278 -0.442970 11 1 0 3.125665 -1.448969 -1.362765 12 1 0 3.881350 -1.001532 0.175297 13 1 0 1.641615 -2.451161 0.292713 14 1 0 2.324297 2.510204 0.225896 15 6 0 -1.921536 -0.888425 -0.951210 16 1 0 -1.582323 -1.795442 -1.400497 17 6 0 -2.009924 0.407311 -1.302409 18 1 0 -1.764864 0.999366 -2.157129 19 8 0 -2.410805 -1.082363 0.350387 20 8 0 -2.567205 1.164127 -0.261175 21 6 0 -2.825997 0.230663 0.828468 22 1 0 -3.907356 0.206505 1.012299 23 1 0 -2.190911 0.505351 1.679762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9690295 0.5633563 0.5354418 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.4140613085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000162 0.000468 -0.000261 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573689792803E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9984 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 -0.000074419 -0.000205054 0.000127950 2 6 0.000111448 0.000554334 -0.000106621 3 6 -0.000281279 0.000621455 0.000456973 4 6 0.000370017 -0.001203837 -0.000581770 5 1 -0.000170933 0.000652481 0.000217442 6 1 0.000454482 -0.000126006 -0.000751753 7 6 -0.000064105 -0.000378473 -0.000032080 8 1 -0.000066522 0.000266647 -0.000078699 9 1 0.000206044 -0.000101768 0.000083353 10 6 -0.000400578 -0.000273579 -0.000109442 11 1 -0.000186774 0.000001211 0.000310329 12 1 0.000072030 -0.000053398 0.000091436 13 1 -0.000037812 0.000195537 -0.000006248 14 1 -0.000091449 0.000005063 -0.000019973 15 6 -0.000110191 -0.000081155 -0.000131772 16 1 0.000461186 -0.000009879 -0.000132384 17 6 0.000298020 -0.000340117 -0.000310249 18 1 -0.000005144 -0.000081395 0.000053256 19 8 0.000084688 0.000003496 0.000001868 20 8 -0.000155634 0.000273860 0.000320905 21 6 -0.000437207 0.000149560 0.000304561 22 1 -0.000178699 -0.000037869 0.000045191 23 1 0.000202832 0.000168886 0.000247728 ------------------------------------------------------------------- Cartesian Forces: Max 0.001203837 RMS 0.000301579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000996797 RMS 0.000172495 Search for a local minimum. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 46 47 48 DE= -3.49D-05 DEPred=-2.61D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 6.70D-02 DXNew= 1.0431D+00 2.0110D-01 Trust test= 1.34D+00 RLast= 6.70D-02 DXMaxT set to 6.20D-01 ITU= 1 -1 1 -1 1 1 1 1 1 1 1 1 1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 0 0 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00043 0.00109 0.00318 0.00509 Eigenvalues --- 0.00542 0.00883 0.01028 0.01217 0.01661 Eigenvalues --- 0.01809 0.01812 0.01891 0.01917 0.02341 Eigenvalues --- 0.02512 0.02859 0.03221 0.03910 0.04675 Eigenvalues --- 0.05030 0.05167 0.05496 0.06010 0.06661 Eigenvalues --- 0.07307 0.07720 0.08072 0.09130 0.09211 Eigenvalues --- 0.11669 0.12183 0.14559 0.16041 0.16177 Eigenvalues --- 0.17583 0.19046 0.20149 0.21455 0.23221 Eigenvalues --- 0.27947 0.30026 0.30860 0.31310 0.32076 Eigenvalues --- 0.32183 0.32884 0.33452 0.33794 0.34092 Eigenvalues --- 0.34324 0.34505 0.35051 0.35787 0.36213 Eigenvalues --- 0.36828 0.37256 0.38768 0.42062 0.48294 Eigenvalues --- 0.57537 0.61605 0.80218 Eigenvalue 1 is 8.71D-05 Eigenvector: R15 R18 R11 R10 D30 1 -0.57033 -0.51420 -0.38550 -0.18619 -0.18254 D45 D32 D70 D72 D68 1 -0.16455 -0.14668 0.12827 0.12786 0.12714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-1.90832276D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.97024 -0.35592 -0.63802 0.27676 -0.25306 Iteration 1 RMS(Cart)= 0.02162864 RMS(Int)= 0.00161515 Iteration 2 RMS(Cart)= 0.00027729 RMS(Int)= 0.00159968 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00159968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53596 0.00016 0.00163 -0.00083 0.00045 2.53641 R2 2.76715 0.00059 0.00227 -0.00021 0.00019 2.76734 R3 2.05235 0.00038 0.00173 0.00049 0.00133 2.05368 R4 2.83814 0.00010 0.00102 -0.00005 0.00137 2.83951 R5 2.05368 -0.00001 -0.00016 -0.00036 -0.00052 2.05316 R6 2.53811 -0.00100 -0.00058 -0.00062 -0.00026 2.53785 R7 2.84062 -0.00037 -0.00088 -0.00030 -0.00050 2.84012 R8 2.05350 -0.00019 -0.00014 -0.00044 -0.00058 2.05292 R9 2.05840 -0.00037 -0.00181 -0.00050 -0.00226 2.05614 R10 5.77838 -0.00014 -0.04331 -0.01698 -0.05952 5.71885 R11 5.20485 0.00036 0.02162 -0.01852 0.00444 5.20928 R12 2.10037 0.00015 -0.00025 0.00073 -0.00032 2.10006 R13 2.09134 0.00014 0.00002 -0.00063 -0.00061 2.09073 R14 2.91148 0.00004 0.00049 -0.00063 -0.00049 2.91099 R15 7.68336 0.00004 0.02387 0.00582 0.02801 7.71138 R16 2.09274 -0.00028 -0.00128 -0.00030 -0.00129 2.09145 R17 2.10070 0.00012 0.00119 -0.00018 0.00100 2.10170 R18 8.92115 -0.00029 -0.00413 0.01979 0.01673 8.93789 R19 2.01733 0.00016 0.00067 0.00024 0.00085 2.01817 R20 2.54242 -0.00006 -0.00068 0.00028 0.00010 2.54253 R21 2.65313 0.00015 -0.00063 0.00067 0.00059 2.65373 R22 2.01867 -0.00002 0.00002 -0.00002 -0.00002 2.01866 R23 2.65067 0.00058 0.00126 0.00029 0.00023 2.65091 R24 2.75471 0.00024 0.00051 0.00054 0.00075 2.75546 R25 2.75515 0.00006 -0.00088 0.00048 -0.00084 2.75431 R26 2.07329 0.00018 -0.00021 0.00010 -0.00011 2.07319 R27 2.07310 0.00005 0.00079 0.00002 0.00048 2.07358 A1 2.10509 -0.00013 -0.00060 -0.00040 -0.00062 2.10447 A2 2.13939 -0.00013 -0.00276 -0.00124 -0.00250 2.13688 A3 2.03870 0.00026 0.00336 0.00164 0.00313 2.04182 A4 2.12553 -0.00026 -0.00086 -0.00073 -0.00111 2.12442 A5 2.13738 0.00008 0.00038 0.00007 0.00021 2.13759 A6 2.01983 0.00019 0.00045 0.00064 0.00088 2.02071 A7 2.12478 0.00018 -0.00017 -0.00019 -0.00095 2.12383 A8 2.13712 -0.00012 -0.00008 -0.00008 0.00013 2.13725 A9 2.02075 -0.00006 0.00024 0.00031 0.00081 2.02156 A10 2.10383 0.00011 0.00031 0.00003 0.00050 2.10434 A11 2.04056 -0.00015 0.00148 0.00004 -0.00009 2.04047 A12 2.13877 0.00004 -0.00179 -0.00008 -0.00041 2.13837 A13 1.85000 -0.00006 0.02054 0.00395 0.02620 1.87620 A14 2.08923 0.00019 -0.00148 0.00704 0.01009 2.09931 A15 1.88656 -0.00003 -0.00468 -0.00085 -0.00205 1.88451 A16 1.92728 -0.00006 0.00188 0.00035 0.00118 1.92846 A17 1.97389 0.00009 -0.00101 -0.00038 -0.00181 1.97208 A18 1.84861 0.00009 0.00119 0.00202 0.00237 1.85099 A19 1.91020 -0.00002 0.00276 -0.00073 -0.00036 1.90984 A20 1.91285 -0.00006 -0.00003 -0.00027 0.00088 1.91373 A21 2.20201 -0.00015 -0.01665 -0.00037 -0.01102 2.19099 A22 1.97442 -0.00002 0.00012 -0.00140 -0.00077 1.97365 A23 1.92885 0.00001 -0.00046 0.00033 0.00147 1.93032 A24 1.88526 0.00005 -0.00150 0.00121 -0.00109 1.88417 A25 1.90990 0.00000 0.00213 -0.00047 0.00032 1.91022 A26 1.91258 0.00001 0.00037 -0.00016 0.00029 1.91288 A27 1.84839 -0.00005 -0.00078 0.00065 -0.00020 1.84819 A28 1.47633 -0.00001 -0.02578 -0.00529 -0.02579 1.45054 A29 2.38809 -0.00002 -0.00007 -0.00092 0.00004 2.38813 A30 1.96443 0.00015 0.00112 0.00066 0.00077 1.96519 A31 1.93066 -0.00013 -0.00103 0.00026 -0.00080 1.92985 A32 1.82468 -0.00001 0.00685 0.00337 0.01283 1.83751 A33 2.38557 -0.00004 -0.00224 0.00036 -0.00029 2.38528 A34 1.93047 0.00009 0.00107 -0.00043 0.00036 1.93083 A35 1.96714 -0.00005 0.00102 0.00007 -0.00007 1.96707 A36 1.68590 0.00008 0.00546 -0.00308 0.00586 1.69176 A37 1.85342 0.00020 0.00071 -0.00002 0.00045 1.85387 A38 1.85445 -0.00006 -0.00091 0.00057 0.00036 1.85480 A39 1.85566 -0.00009 -0.00002 -0.00037 -0.00039 1.85528 A40 1.89214 0.00001 0.00013 0.00018 0.00102 1.89316 A41 1.89141 -0.00002 -0.00165 -0.00009 -0.00165 1.88976 A42 1.89049 0.00012 0.00309 -0.00002 0.00177 1.89226 A43 1.89324 -0.00009 -0.00064 -0.00080 0.00042 1.89366 A44 2.03317 0.00006 -0.00084 0.00099 -0.00114 2.03204 A45 0.86645 0.00015 0.00253 0.00366 0.00694 0.87339 A46 2.30000 0.00006 -0.01586 -0.00377 -0.01245 2.28755 A47 1.92905 -0.00020 -0.03461 -0.00215 -0.03698 1.89207 D1 0.02913 -0.00012 0.00558 0.00002 0.00452 0.03365 D2 3.13754 -0.00002 0.00452 -0.00075 0.00369 3.14122 D3 -3.11641 -0.00016 0.00538 0.00138 0.00519 -3.11121 D4 -0.00800 -0.00007 0.00432 0.00061 0.00436 -0.00364 D5 0.19700 0.00011 -0.00255 0.00326 0.00065 0.19765 D6 -2.93845 0.00002 -0.00540 0.00510 -0.00131 -2.93976 D7 -2.94087 0.00015 -0.00235 0.00199 0.00002 -2.94085 D8 0.20686 0.00006 -0.00520 0.00382 -0.00194 0.20492 D9 2.33694 0.00022 0.01193 0.00618 0.01891 2.35584 D10 -0.80846 0.00018 0.01173 0.00748 0.01955 -0.78890 D11 1.68774 0.00009 -0.00622 -0.00619 -0.01210 1.67564 D12 -2.58067 0.00014 -0.00640 -0.00407 -0.00979 -2.59046 D13 -0.43000 0.00008 -0.00575 -0.00444 -0.00906 -0.43906 D14 -1.42277 0.00000 -0.00523 -0.00546 -0.01131 -1.43409 D15 0.59200 0.00006 -0.00541 -0.00334 -0.00900 0.58300 D16 2.74267 -0.00001 -0.00475 -0.00371 -0.00827 2.73440 D17 0.02537 0.00001 0.00020 -0.00171 -0.00038 0.02498 D18 -3.12272 0.00010 0.00322 -0.00365 0.00169 -3.12103 D19 3.13044 -0.00004 0.00007 -0.00054 -0.00073 3.12971 D20 -0.01764 0.00006 0.00309 -0.00248 0.00134 -0.01630 D21 -0.42627 -0.00009 -0.00112 -0.00252 -0.00478 -0.43105 D22 -2.57466 -0.00009 -0.00363 -0.00113 -0.00574 -2.58040 D23 1.69390 -0.00005 -0.00158 -0.00278 -0.00566 1.68824 D24 2.74954 -0.00005 -0.00099 -0.00361 -0.00444 2.74510 D25 0.60115 -0.00004 -0.00351 -0.00223 -0.00540 0.59575 D26 -1.41347 -0.00001 -0.00145 -0.00387 -0.00532 -1.41879 D27 0.69873 -0.00031 -0.02332 -0.01416 -0.04097 0.65776 D28 -2.43659 -0.00041 -0.02624 -0.01229 -0.04298 -2.47957 D29 0.75332 -0.00039 -0.01470 -0.00956 -0.02648 0.72685 D30 -0.67481 -0.00016 0.03038 -0.01346 0.01555 -0.65926 D31 -0.72747 0.00011 0.02070 0.01079 0.03248 -0.69498 D32 1.50629 0.00032 0.03989 0.00679 0.04392 1.55021 D33 -0.61669 -0.00019 -0.01554 0.01336 -0.00412 -0.62081 D34 -2.68238 -0.00016 -0.01607 0.01232 -0.00572 -2.68810 D35 1.54005 -0.00012 -0.01808 0.01189 -0.00789 1.53216 D36 0.59768 0.00009 0.00366 0.00540 0.00894 0.60662 D37 2.75651 0.00009 0.00472 0.00449 0.01054 2.76705 D38 -1.50704 0.00003 0.00520 0.00491 0.01064 -1.49640 D39 -1.50667 0.00009 0.00828 0.00725 0.01300 -1.49367 D40 0.65217 0.00009 0.00935 0.00633 0.01459 0.66676 D41 2.67180 0.00003 0.00982 0.00675 0.01469 2.68650 D42 2.75630 0.00003 0.00534 0.00539 0.00985 2.76615 D43 -1.36805 0.00003 0.00641 0.00447 0.01145 -1.35660 D44 0.65159 -0.00003 0.00688 0.00489 0.01155 0.66313 D45 -0.54573 -0.00003 0.03566 -0.01733 0.01744 -0.52829 D46 0.59994 -0.00016 -0.02043 0.00380 -0.01710 0.58284 D47 -1.58549 -0.00014 -0.02178 0.00569 -0.01736 -1.60285 D48 2.63753 -0.00012 -0.02288 0.00576 -0.01776 2.61977 D49 0.53611 -0.00016 0.02657 -0.00968 0.01564 0.55175 D50 1.28571 0.00002 -0.01951 0.00373 -0.01471 1.27100 D51 -1.85883 0.00012 -0.01433 0.00626 -0.00809 -1.86692 D52 -0.01057 0.00005 0.00285 0.00239 0.00621 -0.00436 D53 3.13574 0.00005 0.00223 0.00335 0.00558 3.14132 D54 3.13392 -0.00005 -0.00226 -0.00012 -0.00031 3.13361 D55 -0.00295 -0.00005 -0.00287 0.00085 -0.00095 -0.00390 D56 3.13728 -0.00002 -0.00259 -0.00230 -0.00490 3.13237 D57 -0.00647 0.00005 0.00119 -0.00045 -0.00007 -0.00654 D58 -1.21514 0.00002 -0.00019 0.00524 0.00577 -1.20937 D59 1.92166 0.00002 0.00039 0.00426 0.00641 1.92807 D60 0.01108 0.00002 0.00332 -0.00087 0.00156 0.01263 D61 -3.12700 0.00002 0.00301 -0.00016 0.00108 -3.12592 D62 0.01286 -0.00004 0.00084 -0.00010 0.00100 0.01386 D63 2.04217 0.00006 0.00448 -0.00022 0.00336 2.04553 D64 -2.01929 0.00013 0.00240 0.00107 0.00152 -2.01777 D65 -0.01453 0.00001 -0.00248 0.00057 -0.00153 -0.01606 D66 -2.04495 -0.00001 -0.00413 0.00056 -0.00338 -2.04833 D67 2.01639 -0.00011 -0.00471 -0.00013 -0.00344 2.01295 D68 1.30686 -0.00001 -0.02190 0.00385 -0.01732 1.28954 D69 0.37046 -0.00004 0.00443 -0.00004 0.00154 0.37200 D70 -0.70086 0.00016 -0.02070 0.00476 -0.01622 -0.71708 D71 -1.63726 0.00013 0.00563 0.00087 0.00264 -1.63462 D72 -2.83823 0.00004 -0.02367 0.00472 -0.01810 -2.85633 D73 2.50855 0.00001 0.00266 0.00083 0.00077 2.50931 Item Value Threshold Converged? Maximum Force 0.000997 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.111147 0.001800 NO RMS Displacement 0.021650 0.001200 NO Predicted change in Energy=-6.627179D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.044202 0.704267 1.327211 2 6 0 2.002720 1.407097 0.703668 3 6 0 1.747615 -1.391371 0.296663 4 6 0 0.844447 -0.714524 1.024498 5 1 0 0.388193 1.146720 2.072153 6 1 0 -0.060704 -1.177958 1.411548 7 6 0 2.875652 0.789028 -0.351701 8 1 0 2.437338 1.030533 -1.343945 9 1 0 3.881413 1.249874 -0.341156 10 6 0 3.004560 -0.739142 -0.206792 11 1 0 3.308816 -1.176888 -1.176689 12 1 0 3.824152 -0.978494 0.505885 13 1 0 1.635669 -2.446424 0.063193 14 1 0 2.177564 2.460526 0.904086 15 6 0 -1.788901 -0.758412 -1.284829 16 1 0 -1.360579 -1.583500 -1.810505 17 6 0 -1.878208 0.573327 -1.454301 18 1 0 -1.549203 1.288497 -2.176378 19 8 0 -2.429743 -1.148875 -0.097861 20 8 0 -2.588024 1.159706 -0.395921 21 6 0 -2.946831 0.073080 0.506775 22 1 0 -4.040947 0.004143 0.548577 23 1 0 -2.430488 0.229375 1.462292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342212 0.000000 3 C 2.438958 2.839393 0.000000 4 C 1.464413 2.438402 1.342973 0.000000 5 H 1.086762 2.132427 3.382647 2.184028 0.000000 6 H 2.184193 3.382503 2.135072 1.088061 2.458055 7 C 2.485989 1.502605 2.539092 2.877567 3.491485 8 H 3.030239 2.126831 3.005484 3.345452 3.985250 9 H 3.336301 2.155426 3.454864 3.866140 4.247033 10 C 2.877429 2.537510 1.502924 2.486517 3.949106 11 H 3.864807 3.452334 2.157341 3.336483 4.948148 12 H 3.351772 3.007952 2.127498 3.035997 4.333075 13 H 3.445929 3.923590 1.086360 2.132983 4.301489 14 H 2.132601 1.086485 3.923127 3.445670 2.508448 15 C 4.121730 4.797910 3.925391 3.502776 4.431546 16 H 4.567507 5.155242 3.760045 3.695200 5.058393 17 C 4.036637 4.518142 4.480235 3.900751 4.230985 18 H 4.397979 4.574373 4.915957 4.470712 4.671576 19 O 4.187274 5.179013 4.202948 3.488362 4.233141 20 O 4.045946 4.727074 5.077936 4.160792 3.866449 21 C 4.123088 5.129953 4.922050 3.906679 3.837381 22 H 5.191839 6.206307 5.959729 4.960853 4.821209 23 H 3.509593 4.649287 4.630556 3.436249 3.026287 6 7 8 9 10 6 H 0.000000 7 C 3.949718 0.000000 8 H 4.325550 1.111302 0.000000 9 H 4.950417 1.106366 1.771736 0.000000 10 C 3.493913 1.540428 2.178671 2.177868 0.000000 11 H 4.248840 2.175561 2.379109 2.629669 1.106750 12 H 3.994010 2.181568 3.062893 2.384614 1.112173 13 H 2.510926 3.489677 3.835615 4.343902 2.204896 14 H 4.301851 2.204140 2.676939 2.432983 3.486523 15 C 3.230035 5.002335 4.589653 6.089022 4.913227 16 H 3.497966 5.069779 4.634115 6.137221 4.726445 17 C 3.818823 4.884818 4.341100 5.905087 5.207714 18 H 4.601330 4.812303 4.080686 5.732463 5.359790 19 O 2.809182 5.653948 5.476406 6.756026 5.450816 20 O 3.888311 5.476415 5.115633 6.470298 5.909179 21 C 3.273138 5.928817 5.773313 6.980598 6.048796 22 H 4.240804 7.018967 6.826660 8.068907 7.124762 23 H 2.756635 5.635504 5.675610 6.643338 5.767461 11 12 13 14 15 11 H 0.000000 12 H 1.770872 0.000000 13 H 2.438944 2.672125 0.000000 14 H 4.340523 3.833624 5.007884 0.000000 15 C 5.116007 5.895884 4.048978 5.557495 0.000000 16 H 4.729726 5.710791 3.637704 6.020100 1.067972 17 C 5.481382 6.226346 4.875348 5.056955 1.345446 18 H 5.538759 6.419247 5.395251 4.975108 2.245474 19 O 5.839154 6.285280 4.270498 5.937924 1.404291 20 O 6.390775 6.819176 5.572661 5.108129 2.260074 21 C 6.597696 6.852154 5.248235 5.667201 2.289548 22 H 7.641361 7.926360 6.202004 6.695527 3.002430 23 H 6.471584 6.441597 5.064683 5.150123 2.988985 16 17 18 19 20 16 H 0.000000 17 C 2.246492 0.000000 18 H 2.901346 1.068227 0.000000 19 O 2.065226 2.260552 3.322102 0.000000 20 O 3.321574 1.402800 2.065373 2.333118 0.000000 21 C 3.260405 2.288672 3.260355 1.458128 1.457518 22 H 3.907717 3.002154 3.909442 2.084062 2.082879 23 H 3.891327 2.988282 3.890800 2.081742 2.084056 21 22 23 21 C 0.000000 22 H 1.097083 0.000000 23 H 1.097292 1.865257 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 1.229500 0.877941 1.071721 2 6 0 2.116876 1.444225 0.239003 3 6 0 1.785971 -1.374649 0.320259 4 6 0 0.980628 -0.564457 1.026366 5 1 0 0.669074 1.452295 1.804586 6 1 0 0.121449 -0.933675 1.582573 7 6 0 2.854874 0.640832 -0.794313 8 1 0 2.307179 0.734206 -1.756759 9 1 0 3.860023 1.067781 -0.971613 10 6 0 2.983113 -0.847955 -0.420164 11 1 0 3.168161 -1.443122 -1.334728 12 1 0 3.877122 -0.994855 0.224893 13 1 0 1.636283 -2.449661 0.274209 14 1 0 2.325188 2.510532 0.245826 15 6 0 -1.902902 -0.897794 -0.934140 16 1 0 -1.547360 -1.808192 -1.364640 17 6 0 -1.996788 0.392080 -1.305134 18 1 0 -1.745931 0.973340 -2.165550 19 8 0 -2.406083 -1.075534 0.364802 20 8 0 -2.572773 1.159895 -0.282124 21 6 0 -2.836331 0.241669 0.818675 22 1 0 -3.918916 0.212388 0.994010 23 1 0 -2.211077 0.532727 1.672135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9909348 0.5647420 0.5354221 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.7357061899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002079 0.002210 -0.000515 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574539276892E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9984 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 0.000089209 0.000214305 0.000065840 2 6 0.000170526 0.000242316 -0.000253031 3 6 -0.000252551 0.000654777 0.000346287 4 6 0.000561783 -0.000755146 -0.000373189 5 1 -0.000009356 0.000193184 0.000059024 6 1 -0.000254328 -0.000378129 -0.000551165 7 6 -0.000476894 -0.000247282 0.000443368 8 1 0.000076640 0.000334483 -0.000251932 9 1 0.000217522 -0.000067287 0.000049627 10 6 -0.000021467 -0.000292790 0.000186333 11 1 -0.000153551 -0.000132980 0.000037983 12 1 -0.000009295 0.000036986 -0.000054999 13 1 -0.000020554 0.000060384 -0.000032802 14 1 -0.000085425 0.000086693 -0.000088160 15 6 0.000018627 0.000042722 0.000156422 16 1 0.000201614 0.000148107 -0.000037036 17 6 0.000273217 -0.000446629 -0.000361204 18 1 -0.000023148 -0.000057816 0.000045116 19 8 0.000031799 -0.000023866 -0.000080398 20 8 -0.000185745 0.000362542 0.000206712 21 6 -0.000152965 -0.000188167 0.000414012 22 1 -0.000134041 -0.000032281 -0.000127776 23 1 0.000138385 0.000245873 0.000200968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755146 RMS 0.000253090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000744430 RMS 0.000132571 Search for a local minimum. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 46 47 48 49 DE= -8.49D-05 DEPred=-6.63D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 1.0431D+00 4.3800D-01 Trust test= 1.28D+00 RLast= 1.46D-01 DXMaxT set to 6.20D-01 ITU= 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 0 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00007 0.00034 0.00052 0.00293 0.00516 Eigenvalues --- 0.00581 0.00951 0.01031 0.01217 0.01635 Eigenvalues --- 0.01807 0.01835 0.01889 0.01978 0.02220 Eigenvalues --- 0.02460 0.02904 0.03278 0.03927 0.04699 Eigenvalues --- 0.05010 0.05199 0.05584 0.06285 0.06678 Eigenvalues --- 0.07024 0.07697 0.08123 0.09158 0.09505 Eigenvalues --- 0.11681 0.12043 0.14641 0.16047 0.16170 Eigenvalues --- 0.17543 0.18879 0.20398 0.21436 0.23629 Eigenvalues --- 0.28003 0.30597 0.31249 0.31829 0.32055 Eigenvalues --- 0.32417 0.32886 0.33696 0.33830 0.34121 Eigenvalues --- 0.34439 0.34895 0.35011 0.35484 0.36196 Eigenvalues --- 0.36823 0.37716 0.39808 0.46637 0.47480 Eigenvalues --- 0.59267 0.64754 0.79761 Eigenvalue 1 is 7.40D-05 Eigenvector: R15 R18 R11 D32 D30 1 -0.54616 -0.47957 -0.33898 -0.20601 -0.18355 D45 A47 D72 D68 D70 1 -0.17301 0.14675 0.14081 0.13842 0.13797 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-2.70989614D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.53152 0.00000 0.00036 0.01553 0.45258 Iteration 1 RMS(Cart)= 0.06865559 RMS(Int)= 0.00352962 Iteration 2 RMS(Cart)= 0.00265228 RMS(Int)= 0.00282977 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00282977 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00282977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53641 0.00009 0.00097 -0.00326 -0.00310 2.53332 R2 2.76734 0.00052 0.00569 -0.00860 -0.00677 2.76057 R3 2.05368 0.00014 0.00215 -0.00796 -0.00704 2.04665 R4 2.83951 -0.00019 -0.00551 0.00053 -0.00427 2.83524 R5 2.05316 0.00005 0.00180 -0.00030 0.00150 2.05466 R6 2.53785 -0.00074 -0.00531 0.00510 0.00238 2.54024 R7 2.84012 -0.00024 -0.00098 0.00107 0.00293 2.84304 R8 2.05292 -0.00005 0.00081 0.00119 0.00200 2.05492 R9 2.05614 0.00022 0.00460 0.00311 0.00912 2.06526 R10 5.71885 -0.00003 -0.09867 0.23633 0.13805 5.85690 R11 5.20928 0.00014 0.18078 -0.26270 -0.07729 5.13200 R12 2.10006 0.00024 0.00228 -0.00149 -0.00013 2.09992 R13 2.09073 0.00017 0.00058 0.00186 0.00244 2.09317 R14 2.91099 0.00012 0.00282 -0.00280 -0.00009 2.91089 R15 7.71138 0.00000 0.10201 -0.27100 -0.17143 7.53995 R16 2.09145 -0.00002 0.00372 0.00005 0.00472 2.09618 R17 2.10170 -0.00005 -0.00355 -0.00005 -0.00360 2.09810 R18 8.93789 -0.00019 -0.07954 -0.06391 -0.14353 8.79436 R19 2.01817 -0.00006 -0.00163 -0.00025 -0.00267 2.01551 R20 2.54253 -0.00019 -0.00065 0.00066 0.00088 2.54341 R21 2.65373 0.00001 -0.00299 0.00400 0.00068 2.65441 R22 2.01866 -0.00001 0.00050 -0.00018 0.00020 2.01885 R23 2.65091 0.00044 0.00565 -0.00706 -0.00330 2.64760 R24 2.75546 0.00009 -0.00192 0.00159 -0.00166 2.75381 R25 2.75431 0.00015 0.00433 -0.00075 0.00293 2.75724 R26 2.07319 0.00013 0.00071 -0.00014 0.00058 2.07376 R27 2.07358 -0.00004 -0.00229 0.00050 -0.00177 2.07181 A1 2.10447 -0.00004 0.00081 0.00088 0.00293 2.10741 A2 2.13688 -0.00001 0.00310 0.00503 0.01168 2.14857 A3 2.04182 0.00005 -0.00392 -0.00592 -0.01461 2.02721 A4 2.12442 -0.00019 0.00219 0.00086 0.00383 2.12825 A5 2.13759 0.00009 0.00017 -0.00093 -0.00115 2.13644 A6 2.02071 0.00010 -0.00242 0.00011 -0.00262 2.01809 A7 2.12383 0.00018 0.00607 -0.00255 0.00218 2.12601 A8 2.13725 -0.00009 -0.00155 0.00061 -0.00028 2.13696 A9 2.02156 -0.00009 -0.00439 0.00191 -0.00183 2.01973 A10 2.10434 -0.00002 -0.00074 -0.00153 -0.00210 2.10223 A11 2.04047 -0.00005 -0.00384 0.00779 -0.00252 2.03795 A12 2.13837 0.00007 0.00445 -0.00627 0.00454 2.14291 A13 1.87620 0.00011 0.06888 -0.16018 -0.08715 1.78905 A14 2.09931 0.00008 -0.01799 -0.02066 -0.03405 2.06527 A15 1.88451 -0.00002 -0.00541 0.01163 0.01243 1.89693 A16 1.92846 -0.00004 -0.00071 -0.00346 -0.00625 1.92221 A17 1.97208 0.00012 0.00845 -0.00286 0.00508 1.97716 A18 1.85099 0.00002 -0.00326 -0.00242 -0.00703 1.84395 A19 1.90984 -0.00002 0.00689 -0.00706 -0.00418 1.90566 A20 1.91373 -0.00007 -0.00660 0.00419 -0.00071 1.91303 A21 2.19099 -0.00020 -0.06156 0.08349 0.03250 2.22349 A22 1.97365 -0.00008 0.00390 -0.00349 0.00110 1.97475 A23 1.93032 -0.00004 -0.01083 0.00571 -0.00156 1.92876 A24 1.88417 0.00010 0.00540 -0.00038 0.00388 1.88804 A25 1.91022 0.00007 -0.00029 -0.00058 -0.00365 1.90657 A26 1.91288 -0.00001 0.00003 -0.00151 -0.00127 1.91161 A27 1.84819 -0.00003 0.00174 0.00046 0.00163 1.84982 A28 1.45054 -0.00009 -0.02504 0.09544 0.07904 1.52958 A29 2.38813 -0.00011 -0.00063 -0.00325 -0.00090 2.38723 A30 1.96519 0.00005 -0.00104 0.00154 -0.00272 1.96248 A31 1.92985 0.00006 0.00165 0.00174 0.00354 1.93339 A32 1.83751 0.00009 -0.00446 -0.03651 -0.03746 1.80006 A33 2.38528 0.00004 -0.00472 0.00731 0.00528 2.39056 A34 1.93083 0.00002 0.00011 -0.00255 -0.00305 1.92778 A35 1.96707 -0.00005 0.00416 -0.00472 -0.00226 1.96481 A36 1.69176 0.00008 0.03778 -0.06134 -0.01899 1.67278 A37 1.85387 0.00006 0.00034 -0.00273 -0.00241 1.85147 A38 1.85480 -0.00012 -0.00405 0.00510 0.00187 1.85667 A39 1.85528 -0.00002 0.00169 -0.00190 0.00009 1.85537 A40 1.89316 -0.00002 -0.00487 0.00349 -0.00159 1.89156 A41 1.88976 -0.00006 0.00020 0.00309 0.00531 1.89507 A42 1.89226 -0.00002 0.00244 -0.00967 -0.00861 1.88365 A43 1.89366 -0.00005 -0.00770 0.00646 0.00071 1.89437 A44 2.03204 0.00016 0.00786 -0.00155 0.00379 2.03583 A45 0.87339 0.00013 -0.00602 -0.00793 -0.01702 0.85638 A46 2.28755 -0.00007 -0.02621 0.05255 0.03831 2.32586 A47 1.89207 -0.00021 -0.12245 0.23302 0.11226 2.00433 D1 0.03365 -0.00013 -0.00496 -0.01591 -0.02372 0.00993 D2 3.14122 -0.00006 -0.00686 -0.01454 -0.02186 3.11937 D3 -3.11121 -0.00015 -0.00162 -0.01709 -0.02269 -3.13390 D4 -0.00364 -0.00008 -0.00352 -0.01572 -0.02083 -0.02447 D5 0.19765 0.00009 -0.00856 0.01236 0.00478 0.20242 D6 -2.93976 0.00004 0.00127 0.01413 0.01499 -2.92478 D7 -2.94085 0.00012 -0.01171 0.01346 0.00377 -2.93708 D8 0.20492 0.00006 -0.00187 0.01523 0.01398 0.21891 D9 2.35584 0.00016 -0.01722 -0.05025 -0.06189 2.29395 D10 -0.78890 0.00014 -0.01401 -0.05137 -0.06088 -0.84978 D11 1.67564 0.00012 0.04001 -0.00117 0.03981 1.71545 D12 -2.59046 0.00011 0.03272 0.00070 0.03505 -2.55542 D13 -0.43906 0.00007 0.02967 0.00149 0.03308 -0.40598 D14 -1.43409 0.00005 0.04174 -0.00243 0.03805 -1.39604 D15 0.58300 0.00005 0.03445 -0.00056 0.03329 0.61629 D16 2.73440 0.00001 0.03141 0.00023 0.03132 2.76572 D17 0.02498 0.00004 -0.00587 0.00603 0.00178 0.02676 D18 -3.12103 0.00010 -0.01641 0.00420 -0.00908 -3.13011 D19 3.12971 -0.00001 -0.00057 0.00522 0.00392 3.13363 D20 -0.01630 0.00005 -0.01110 0.00338 -0.00694 -0.02325 D21 -0.43105 -0.00007 0.03161 -0.01900 0.01036 -0.42069 D22 -2.58040 -0.00007 0.03731 -0.02001 0.01551 -2.56489 D23 1.68824 -0.00007 0.03805 -0.02340 0.01218 1.70042 D24 2.74510 -0.00002 0.02661 -0.01822 0.00833 2.75343 D25 0.59575 -0.00002 0.03231 -0.01923 0.01348 0.60923 D26 -1.41879 -0.00002 0.03305 -0.02263 0.01016 -1.40864 D27 0.65776 -0.00033 -0.06503 0.19479 0.12478 0.78254 D28 -2.47957 -0.00038 -0.05490 0.19659 0.13527 -2.34430 D29 0.72685 -0.00018 -0.00913 0.09946 0.08759 0.81444 D30 -0.65926 -0.00004 0.18795 -0.22813 -0.04448 -0.70374 D31 -0.69498 0.00024 0.04440 -0.14798 -0.09983 -0.79481 D32 1.55021 0.00028 0.13305 -0.26427 -0.13298 1.41722 D33 -0.62081 -0.00018 -0.10591 0.13105 0.02209 -0.59872 D34 -2.68810 -0.00013 -0.10075 0.13051 0.02688 -2.66121 D35 1.53216 -0.00005 -0.09467 0.13055 0.03369 1.56586 D36 0.60662 0.00007 -0.04087 0.01428 -0.02627 0.58035 D37 2.76705 0.00001 -0.05239 0.01878 -0.03024 2.73681 D38 -1.49640 0.00001 -0.05045 0.01816 -0.03105 -1.52745 D39 -1.49367 0.00002 -0.04460 0.00633 -0.04250 -1.53617 D40 0.66676 -0.00004 -0.05612 0.01083 -0.04648 0.62029 D41 2.68650 -0.00004 -0.05418 0.01020 -0.04729 2.63921 D42 2.76615 0.00005 -0.04079 0.01088 -0.03131 2.73484 D43 -1.35660 -0.00001 -0.05230 0.01538 -0.03528 -1.39188 D44 0.66313 -0.00002 -0.05036 0.01476 -0.03609 0.62704 D45 -0.52829 0.00004 0.19237 -0.25848 -0.06754 -0.59583 D46 0.58284 -0.00014 -0.08157 0.13300 0.04988 0.63272 D47 -1.60285 -0.00006 -0.07887 0.13389 0.05214 -1.55071 D48 2.61977 -0.00007 -0.07972 0.13570 0.05460 2.67436 D49 0.55175 -0.00013 0.13939 -0.18087 -0.04466 0.50709 D50 1.27100 0.00002 -0.05701 0.09457 0.04066 1.31166 D51 -1.86692 -0.00001 -0.06405 0.08352 0.02134 -1.84558 D52 -0.00436 0.00000 -0.03352 0.01280 -0.01943 -0.02379 D53 3.14132 -0.00002 -0.01091 -0.00158 -0.01305 3.12827 D54 3.13361 0.00003 -0.02656 0.02369 -0.00034 3.13327 D55 -0.00390 0.00001 -0.00395 0.00932 0.00605 0.00215 D56 3.13237 0.00002 0.02213 -0.01186 0.01052 -3.14029 D57 -0.00654 -0.00001 0.01698 -0.01992 -0.00363 -0.01016 D58 -1.20937 0.00004 -0.01643 0.00499 -0.01121 -1.22058 D59 1.92807 0.00007 -0.03946 0.01958 -0.01769 1.91038 D60 0.01263 -0.00001 -0.01076 0.00539 -0.00583 0.00681 D61 -3.12592 -0.00003 0.00632 -0.00533 -0.00113 -3.12705 D62 0.01386 0.00000 -0.02279 0.02232 -0.00004 0.01382 D63 2.04553 -0.00005 -0.02149 0.01180 -0.01078 2.03475 D64 -2.01777 0.00010 -0.01481 0.01427 -0.00353 -2.02130 D65 -0.01606 0.00001 0.02052 -0.01717 0.00340 -0.01266 D66 -2.04833 0.00006 0.02411 -0.01548 0.00940 -2.03893 D67 2.01295 -0.00009 0.01785 -0.01138 0.00998 2.02293 D68 1.28954 -0.00003 -0.11480 0.17189 0.05962 1.34916 D69 0.37200 -0.00005 -0.00086 -0.00072 -0.00435 0.36765 D70 -0.71708 0.00005 -0.11291 0.16914 0.05635 -0.66073 D71 -1.63462 0.00003 0.00103 -0.00346 -0.00761 -1.64224 D72 -2.85633 0.00001 -0.11550 0.17787 0.06450 -2.79183 D73 2.50931 -0.00002 -0.00156 0.00527 0.00053 2.50985 Item Value Threshold Converged? Maximum Force 0.000744 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.342860 0.001800 NO RMS Displacement 0.068723 0.001200 NO Predicted change in Energy=-4.041447D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079442 0.712502 1.402924 2 6 0 1.985117 1.412208 0.704853 3 6 0 1.740342 -1.395170 0.377146 4 6 0 0.875189 -0.710871 1.145398 5 1 0 0.464255 1.150185 2.179424 6 1 0 -0.009848 -1.169981 1.592981 7 6 0 2.817029 0.781219 -0.372555 8 1 0 2.353884 1.005695 -1.357411 9 1 0 3.821248 1.247720 -0.401319 10 6 0 2.960097 -0.744531 -0.216408 11 1 0 3.198153 -1.192176 -1.203008 12 1 0 3.827049 -0.970808 0.439248 13 1 0 1.623661 -2.456349 0.170361 14 1 0 2.145088 2.476405 0.860001 15 6 0 -1.783219 -0.733470 -1.366323 16 1 0 -1.384442 -1.543859 -1.933594 17 6 0 -1.859355 0.604800 -1.487638 18 1 0 -1.534363 1.345406 -2.185644 19 8 0 -2.410654 -1.163183 -0.185340 20 8 0 -2.539932 1.157532 -0.394822 21 6 0 -2.900639 0.041189 0.472674 22 1 0 -3.995838 -0.010764 0.518494 23 1 0 -2.373553 0.156885 1.427026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340574 0.000000 3 C 2.435425 2.837019 0.000000 4 C 1.460832 2.435874 1.344235 0.000000 5 H 1.083039 2.134487 3.369783 2.168318 0.000000 6 H 2.183213 3.381768 2.142926 1.092888 2.439644 7 C 2.485207 1.500344 2.541255 2.881190 3.490598 8 H 3.054442 2.134051 3.024777 3.375972 4.012577 9 H 3.325545 2.149895 3.452687 3.861046 4.235463 10 C 2.877854 2.539849 1.504473 2.490480 3.944514 11 H 3.861038 3.448798 2.159468 3.338087 4.939807 12 H 3.363265 3.023579 2.130325 3.046258 4.339955 13 H 3.443400 3.921998 1.087417 2.134854 4.288082 14 H 2.131131 1.087279 3.922507 3.442792 2.514942 15 C 4.237262 4.805627 3.986604 3.657374 4.601262 16 H 4.721678 5.201313 3.889203 3.908963 5.252853 17 C 4.123527 4.498765 4.520522 4.017661 4.375380 18 H 4.484458 4.554797 4.980195 4.596744 4.804831 19 O 4.268671 5.171836 4.195352 3.573824 4.382794 20 O 4.065686 4.663712 5.043111 4.186438 3.956252 21 C 4.142110 5.079785 4.859111 3.908329 3.932605 22 H 5.202288 6.150724 5.902570 4.960854 4.898869 23 H 3.497494 4.592970 4.520537 3.374410 3.099339 6 7 8 9 10 6 H 0.000000 7 C 3.957493 0.000000 8 H 4.361836 1.111231 0.000000 9 H 4.949728 1.107658 1.768006 0.000000 10 C 3.503637 1.540378 2.175471 2.178265 0.000000 11 H 4.255504 2.174672 2.359506 2.642735 1.109250 12 H 4.011552 2.179166 3.050371 2.372437 1.110267 13 H 2.519313 3.492955 3.853967 4.344691 2.205895 14 H 4.298504 2.200989 2.668988 2.431070 3.492466 15 C 3.477480 4.944101 4.487805 6.022158 4.880724 16 H 3.803423 5.049276 4.561501 6.102458 4.739480 17 C 4.007585 4.810728 4.234272 5.819165 5.163704 18 H 4.788458 4.747653 3.989967 5.645877 5.333469 19 O 2.987699 5.580719 5.364570 6.685485 5.387133 20 O 3.971147 5.370208 4.989897 6.361822 5.822370 21 C 3.328468 5.826988 5.647079 6.885009 5.953186 22 H 4.287940 6.916384 6.698596 7.970989 7.033031 23 H 2.715735 5.529052 5.551777 6.550444 5.653428 11 12 13 14 15 11 H 0.000000 12 H 1.772433 0.000000 13 H 2.441986 2.670964 0.000000 14 H 4.338598 3.858666 5.007948 0.000000 15 C 5.005112 5.898434 4.115403 5.539982 0.000000 16 H 4.653774 5.754859 3.782585 6.035253 1.066560 17 C 5.374804 6.207304 4.924530 5.004986 1.345912 18 H 5.459084 6.403097 5.475145 4.908510 2.248320 19 O 5.700456 6.271847 4.251412 5.924030 1.404653 20 O 6.252992 6.764906 5.542118 5.026273 2.256616 21 C 6.443940 6.803459 5.176716 5.616019 2.287058 22 H 7.490848 7.881975 6.138473 6.634276 2.995083 23 H 6.307214 6.379252 4.938210 5.110754 2.990656 16 17 18 19 20 16 H 0.000000 17 C 2.245251 0.000000 18 H 2.904111 1.068331 0.000000 19 O 2.062624 2.263995 3.325977 0.000000 20 O 3.316699 1.401051 2.062404 2.333734 0.000000 21 C 3.255972 2.290142 3.261035 1.457251 1.459068 22 H 3.896474 2.994669 3.900054 2.082369 2.078154 23 H 3.894180 2.993375 3.894638 2.084150 2.085211 21 22 23 21 C 0.000000 22 H 1.097387 0.000000 23 H 1.096355 1.866908 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 1.294750 0.882843 1.123073 2 6 0 2.104769 1.439005 0.211102 3 6 0 1.783573 -1.376086 0.355230 4 6 0 1.040008 -0.555595 1.117379 5 1 0 0.796931 1.452701 1.897935 6 1 0 0.219060 -0.912532 1.744312 7 6 0 2.773751 0.625619 -0.857495 8 1 0 2.182946 0.713997 -1.794497 9 1 0 3.770148 1.049148 -1.091424 10 6 0 2.918404 -0.862959 -0.488747 11 1 0 3.013798 -1.461963 -1.417472 12 1 0 3.864122 -1.016084 0.072381 13 1 0 1.626889 -2.451899 0.331758 14 1 0 2.297305 2.508583 0.177782 15 6 0 -1.937160 -0.869554 -0.983643 16 1 0 -1.629571 -1.768949 -1.467408 17 6 0 -2.013014 0.436848 -1.298344 18 1 0 -1.777669 1.052531 -2.139105 19 8 0 -2.402239 -1.095234 0.322427 20 8 0 -2.530931 1.170265 -0.222795 21 6 0 -2.782998 0.210110 0.846525 22 1 0 -3.862172 0.201722 1.045450 23 1 0 -2.128924 0.451114 1.692751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9244313 0.5690569 0.5436990 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.5196579148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.005313 -0.006411 0.001777 Ang= -0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.570854478044E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9985 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 -0.000829175 0.000018522 0.000818168 2 6 0.000619643 0.002224826 -0.000602063 3 6 -0.000691885 0.000669980 0.000911634 4 6 0.000125737 -0.005055557 -0.001940581 5 1 -0.000873403 0.002589058 0.001164035 6 1 0.002469588 0.000081125 -0.001540794 7 6 0.000910220 -0.000326967 -0.001044257 8 1 -0.000684826 0.000764474 0.000288381 9 1 0.000172286 -0.000331178 0.000077953 10 6 -0.001356225 -0.000776868 -0.000432156 11 1 -0.000388467 0.000002643 0.001221787 12 1 0.000327034 -0.000428724 0.000436823 13 1 -0.000018597 0.000623822 0.000072536 14 1 0.000116423 -0.000102456 0.000230896 15 6 -0.000552096 -0.000050356 -0.000714692 16 1 0.000869406 -0.000346278 -0.000337958 17 6 0.000627267 -0.001452304 0.000191823 18 1 0.000091767 -0.000425722 -0.000138082 19 8 0.000580631 0.000837889 -0.000443270 20 8 -0.000626868 0.000967639 0.001533658 21 6 -0.001074431 0.000693500 -0.000512657 22 1 -0.000213543 -0.000290394 0.000490448 23 1 0.000399514 0.000113325 0.000268369 ------------------------------------------------------------------- Cartesian Forces: Max 0.005055557 RMS 0.001049323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003091727 RMS 0.000587191 Search for a local minimum. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 47 48 49 50 DE= 3.68D-04 DEPred=-4.04D-04 R=-9.12D-01 Trust test=-9.12D-01 RLast= 4.92D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00044 0.00061 0.00286 0.00490 Eigenvalues --- 0.00569 0.00965 0.01027 0.01194 0.01647 Eigenvalues --- 0.01814 0.01832 0.01908 0.01980 0.02228 Eigenvalues --- 0.02379 0.02848 0.03269 0.03949 0.04632 Eigenvalues --- 0.04957 0.05148 0.05596 0.05975 0.06663 Eigenvalues --- 0.06871 0.07694 0.07994 0.08863 0.09274 Eigenvalues --- 0.11231 0.12114 0.14494 0.16046 0.16174 Eigenvalues --- 0.17629 0.18904 0.20160 0.21402 0.23377 Eigenvalues --- 0.27885 0.30534 0.31081 0.31736 0.31950 Eigenvalues --- 0.32363 0.32854 0.33389 0.33833 0.34162 Eigenvalues --- 0.34355 0.34696 0.34844 0.35141 0.36263 Eigenvalues --- 0.36765 0.37448 0.38335 0.40730 0.47496 Eigenvalues --- 0.55876 0.61428 0.79702 Eigenvalue 1 is 8.28D-05 Eigenvector: R15 R18 R11 D30 D32 1 -0.55388 -0.49378 -0.36233 -0.19366 -0.17605 D45 D72 D70 D68 A47 1 -0.16979 0.14380 0.14328 0.14256 0.13653 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-1.19521687D-04. DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Maximum step size ( 0.310) exceeded in Quadratic search. -- Step size scaled by 0.178 Iteration 1 RMS(Cart)= 0.06342834 RMS(Int)= 0.00195485 Iteration 2 RMS(Cart)= 0.00243686 RMS(Int)= 0.00067670 Iteration 3 RMS(Cart)= 0.00000393 RMS(Int)= 0.00067670 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53332 0.00143 0.00000 0.00130 0.00127 2.53458 R2 2.76057 0.00309 0.00000 0.00172 0.00161 2.76219 R3 2.04665 0.00169 0.00000 0.00286 0.00333 2.04998 R4 2.83524 0.00076 0.00000 0.00187 0.00183 2.83707 R5 2.05466 -0.00005 0.00000 -0.00073 -0.00073 2.05393 R6 2.54024 -0.00241 0.00000 -0.00226 -0.00189 2.53835 R7 2.84304 -0.00092 0.00000 -0.00245 -0.00174 2.84131 R8 2.05492 -0.00062 0.00000 -0.00099 -0.00099 2.05393 R9 2.06526 -0.00203 0.00000 -0.00439 -0.00403 2.06123 R10 5.85690 -0.00029 0.00000 -0.09377 -0.09415 5.76275 R11 5.13200 0.00125 0.00000 0.13046 0.13129 5.26328 R12 2.09992 0.00017 0.00000 0.00008 0.00044 2.10036 R13 2.09317 0.00001 0.00000 -0.00051 -0.00051 2.09266 R14 2.91089 0.00096 0.00000 -0.00053 -0.00028 2.91061 R15 7.53995 0.00002 0.00000 0.17455 0.17504 7.71499 R16 2.09618 -0.00104 0.00000 -0.00217 -0.00196 2.09422 R17 2.09810 0.00060 0.00000 0.00192 0.00192 2.10002 R18 8.79436 -0.00054 0.00000 0.11416 0.11305 8.90741 R19 2.01551 0.00056 0.00000 0.00233 0.00202 2.01753 R20 2.54341 -0.00051 0.00000 -0.00022 -0.00023 2.54318 R21 2.65441 -0.00047 0.00000 0.00202 0.00132 2.65573 R22 2.01885 0.00002 0.00000 0.00025 0.00019 2.01904 R23 2.64760 0.00169 0.00000 0.00073 0.00107 2.64867 R24 2.75381 0.00023 0.00000 0.00163 0.00127 2.75508 R25 2.75724 -0.00038 0.00000 -0.00141 -0.00138 2.75586 R26 2.07376 0.00025 0.00000 0.00014 0.00014 2.07391 R27 2.07181 0.00026 0.00000 0.00185 0.00208 2.07389 A1 2.10741 -0.00066 0.00000 -0.00103 -0.00094 2.10646 A2 2.14857 -0.00016 0.00000 -0.00468 -0.00459 2.14397 A3 2.02721 0.00082 0.00000 0.00571 0.00554 2.03275 A4 2.12825 -0.00081 0.00000 -0.00183 -0.00187 2.12638 A5 2.13644 0.00032 0.00000 0.00057 0.00058 2.13702 A6 2.01809 0.00049 0.00000 0.00124 0.00127 2.01935 A7 2.12601 0.00024 0.00000 -0.00105 -0.00114 2.12487 A8 2.13696 -0.00017 0.00000 0.00010 0.00014 2.13711 A9 2.01973 -0.00007 0.00000 0.00091 0.00097 2.02070 A10 2.10223 0.00058 0.00000 0.00146 0.00146 2.10369 A11 2.03795 -0.00056 0.00000 0.00121 -0.00049 2.03746 A12 2.14291 -0.00002 0.00000 -0.00261 -0.00092 2.14199 A13 1.78905 -0.00061 0.00000 0.07899 0.07881 1.86785 A14 2.06527 0.00045 0.00000 0.02280 0.01999 2.08526 A15 1.89693 -0.00022 0.00000 -0.00428 -0.00479 1.89215 A16 1.92221 -0.00019 0.00000 0.00218 0.00224 1.92445 A17 1.97716 0.00023 0.00000 -0.00194 -0.00182 1.97535 A18 1.84395 0.00031 0.00000 0.00282 0.00305 1.84700 A19 1.90566 -0.00005 0.00000 0.00069 0.00106 1.90672 A20 1.91303 -0.00007 0.00000 0.00081 0.00053 1.91356 A21 2.22349 -0.00015 0.00000 -0.03257 -0.03385 2.18964 A22 1.97475 0.00035 0.00000 0.00040 0.00010 1.97485 A23 1.92876 -0.00020 0.00000 0.00184 0.00202 1.93078 A24 1.88804 -0.00007 0.00000 -0.00297 -0.00273 1.88531 A25 1.90657 -0.00004 0.00000 0.00029 0.00027 1.90684 A26 1.91161 0.00008 0.00000 0.00034 0.00042 1.91204 A27 1.84982 -0.00014 0.00000 0.00004 -0.00013 1.84969 A28 1.52958 0.00029 0.00000 -0.06020 -0.06134 1.46824 A29 2.38723 0.00055 0.00000 0.00027 0.00067 2.38790 A30 1.96248 0.00019 0.00000 0.00174 0.00124 1.96372 A31 1.93339 -0.00074 0.00000 -0.00193 -0.00184 1.93155 A32 1.80006 -0.00027 0.00000 0.02545 0.02422 1.82427 A33 2.39056 -0.00059 0.00000 -0.00139 -0.00157 2.38899 A34 1.92778 0.00067 0.00000 0.00096 0.00096 1.92873 A35 1.96481 -0.00009 0.00000 0.00043 0.00060 1.96542 A36 1.67278 0.00026 0.00000 0.02302 0.02159 1.69437 A37 1.85147 0.00086 0.00000 0.00119 0.00130 1.85277 A38 1.85667 -0.00071 0.00000 0.00089 0.00051 1.85718 A39 1.85537 -0.00008 0.00000 -0.00111 -0.00091 1.85446 A40 1.89156 -0.00002 0.00000 0.00106 0.00031 1.89187 A41 1.89507 0.00019 0.00000 -0.00101 -0.00033 1.89475 A42 1.88365 0.00054 0.00000 0.00230 0.00298 1.88662 A43 1.89437 -0.00044 0.00000 0.00266 0.00154 1.89591 A44 2.03583 -0.00019 0.00000 -0.00372 -0.00342 2.03241 A45 0.85638 0.00065 0.00000 0.00533 0.00374 0.86012 A46 2.32586 0.00035 0.00000 -0.02354 -0.02558 2.30028 A47 2.00433 -0.00033 0.00000 -0.11089 -0.10950 1.89483 D1 0.00993 -0.00008 0.00000 0.00961 0.00939 0.01932 D2 3.11937 0.00021 0.00000 0.00865 0.00848 3.12784 D3 -3.13390 -0.00028 0.00000 0.01097 0.01083 -3.12307 D4 -0.02447 0.00002 0.00000 0.01001 0.00992 -0.01455 D5 0.20242 0.00015 0.00000 -0.00311 -0.00266 0.19977 D6 -2.92478 -0.00005 0.00000 -0.00769 -0.00703 -2.93181 D7 -2.93708 0.00034 0.00000 -0.00437 -0.00399 -2.94107 D8 0.21891 0.00013 0.00000 -0.00895 -0.00837 0.21053 D9 2.29395 0.00054 0.00000 0.02400 0.02537 2.31932 D10 -0.84978 0.00036 0.00000 0.02530 0.02674 -0.82304 D11 1.71545 0.00013 0.00000 -0.01512 -0.01510 1.70034 D12 -2.55542 0.00027 0.00000 -0.01297 -0.01295 -2.56836 D13 -0.40598 0.00020 0.00000 -0.01167 -0.01187 -0.41785 D14 -1.39604 -0.00015 0.00000 -0.01422 -0.01424 -1.41028 D15 0.61629 0.00000 0.00000 -0.01207 -0.01208 0.60420 D16 2.76572 -0.00008 0.00000 -0.01077 -0.01101 2.75471 D17 0.02676 -0.00002 0.00000 -0.00009 -0.00042 0.02634 D18 -3.13011 0.00020 0.00000 0.00481 0.00423 -3.12588 D19 3.13363 -0.00008 0.00000 -0.00159 -0.00164 3.13199 D20 -0.02325 0.00013 0.00000 0.00331 0.00301 -0.02024 D21 -0.42069 -0.00018 0.00000 -0.00340 -0.00333 -0.42402 D22 -2.56489 -0.00022 0.00000 -0.00545 -0.00527 -2.57016 D23 1.70042 0.00010 0.00000 -0.00480 -0.00464 1.69578 D24 2.75343 -0.00011 0.00000 -0.00198 -0.00217 2.75126 D25 0.60923 -0.00016 0.00000 -0.00404 -0.00411 0.60512 D26 -1.40864 0.00016 0.00000 -0.00338 -0.00349 -1.41212 D27 0.78254 -0.00057 0.00000 -0.09741 -0.09638 0.68616 D28 -2.34430 -0.00078 0.00000 -0.10215 -0.10088 -2.44518 D29 0.81444 -0.00112 0.00000 -0.05589 -0.05438 0.76006 D30 -0.70374 -0.00091 0.00000 0.10040 0.10046 -0.60328 D31 -0.79481 -0.00025 0.00000 0.07142 0.07233 -0.72248 D32 1.41722 0.00040 0.00000 0.12153 0.12370 1.54092 D33 -0.59872 -0.00065 0.00000 -0.04384 -0.04344 -0.64216 D34 -2.66121 -0.00049 0.00000 -0.04575 -0.04528 -2.70649 D35 1.56586 -0.00054 0.00000 -0.04857 -0.04809 1.51776 D36 0.58035 0.00031 0.00000 0.00877 0.00899 0.58934 D37 2.73681 0.00026 0.00000 0.01166 0.01188 2.74869 D38 -1.52745 0.00012 0.00000 0.01206 0.01211 -1.51534 D39 -1.53617 0.00047 0.00000 0.01504 0.01555 -1.52062 D40 0.62029 0.00042 0.00000 0.01793 0.01844 0.63873 D41 2.63921 0.00028 0.00000 0.01832 0.01867 2.65788 D42 2.73484 0.00017 0.00000 0.01083 0.01101 2.74585 D43 -1.39188 0.00012 0.00000 0.01372 0.01390 -1.37799 D44 0.62704 -0.00003 0.00000 0.01412 0.01412 0.64117 D45 -0.59583 -0.00021 0.00000 0.09763 0.09805 -0.49778 D46 0.63272 0.00001 0.00000 -0.05698 -0.05716 0.57556 D47 -1.55071 -0.00026 0.00000 -0.05896 -0.05887 -1.60958 D48 2.67436 -0.00026 0.00000 -0.05952 -0.05943 2.61493 D49 0.50709 -0.00050 0.00000 0.07374 0.07374 0.58083 D50 1.31166 0.00013 0.00000 -0.04269 -0.04220 1.26946 D51 -1.84558 0.00052 0.00000 -0.03560 -0.03446 -1.88004 D52 -0.02379 0.00023 0.00000 0.00530 0.00498 -0.01881 D53 3.12827 0.00013 0.00000 0.00580 0.00569 3.13396 D54 3.13327 -0.00016 0.00000 -0.00173 -0.00268 3.13058 D55 0.00215 -0.00027 0.00000 -0.00124 -0.00197 0.00018 D56 -3.14029 -0.00001 0.00000 -0.00397 -0.00397 3.13892 D57 -0.01016 0.00029 0.00000 0.00123 0.00170 -0.00846 D58 -1.22058 -0.00017 0.00000 0.00210 0.00150 -1.21908 D59 1.91038 -0.00006 0.00000 0.00160 0.00078 1.91116 D60 0.00681 0.00013 0.00000 0.00071 0.00138 0.00819 D61 -3.12705 0.00005 0.00000 0.00109 0.00192 -3.12512 D62 0.01382 -0.00019 0.00000 -0.00076 -0.00080 0.01301 D63 2.03475 0.00038 0.00000 0.00186 0.00233 2.03708 D64 -2.02130 0.00026 0.00000 -0.00278 -0.00196 -2.02326 D65 -0.01266 0.00006 0.00000 0.00007 -0.00029 -0.01295 D66 -2.03893 -0.00014 0.00000 -0.00171 -0.00163 -2.04056 D67 2.02293 0.00002 0.00000 -0.00037 -0.00039 2.02254 D68 1.34916 0.00028 0.00000 -0.08078 -0.08032 1.26885 D69 0.36765 -0.00032 0.00000 0.00139 0.00271 0.37036 D70 -0.66073 0.00050 0.00000 -0.08035 -0.07988 -0.74061 D71 -1.64224 -0.00010 0.00000 0.00183 0.00314 -1.63910 D72 -2.79183 0.00027 0.00000 -0.08289 -0.08263 -2.87446 D73 2.50985 -0.00033 0.00000 -0.00071 0.00039 2.51024 Item Value Threshold Converged? Maximum Force 0.003092 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.277375 0.001800 NO RMS Displacement 0.064047 0.001200 NO Predicted change in Energy=-2.659462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.059221 0.696366 1.353745 2 6 0 2.002612 1.406010 0.717072 3 6 0 1.748139 -1.389741 0.300528 4 6 0 0.856434 -0.718509 1.047915 5 1 0 0.412451 1.124637 2.112076 6 1 0 -0.047008 -1.182090 1.446201 7 6 0 2.869900 0.796072 -0.345815 8 1 0 2.438193 1.048050 -1.338532 9 1 0 3.877325 1.255563 -0.329174 10 6 0 2.996614 -0.733835 -0.220791 11 1 0 3.279198 -1.158721 -1.204533 12 1 0 3.830147 -0.982691 0.470761 13 1 0 1.632853 -2.443750 0.061545 14 1 0 2.169421 2.462008 0.912967 15 6 0 -1.792814 -0.771605 -1.285953 16 1 0 -1.374618 -1.605822 -1.804633 17 6 0 -1.877637 0.558354 -1.473495 18 1 0 -1.546055 1.265895 -2.202180 19 8 0 -2.434685 -1.146314 -0.093220 20 8 0 -2.580444 1.158975 -0.420003 21 6 0 -2.945431 0.085179 0.496786 22 1 0 -4.040649 0.024272 0.531656 23 1 0 -2.434457 0.252282 1.453544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341243 0.000000 3 C 2.436333 2.838044 0.000000 4 C 1.461686 2.436548 1.343235 0.000000 5 H 1.084801 2.133968 3.374592 2.174109 0.000000 6 H 2.181946 3.380952 2.139682 1.090754 2.444481 7 C 2.485358 1.501314 2.540450 2.879321 3.491166 8 H 3.045258 2.131519 3.017535 3.364197 4.002023 9 H 3.329659 2.152165 3.453635 3.862528 4.240542 10 C 2.877173 2.539009 1.503554 2.488015 3.946401 11 H 3.861921 3.449651 2.159333 3.337229 4.942860 12 H 3.358112 3.017688 2.128244 3.040702 4.337671 13 H 3.443714 3.922639 1.086894 2.133591 4.292721 14 H 2.131741 1.086890 3.922822 3.443521 2.512641 15 C 4.154161 4.812419 3.929041 3.531044 4.472755 16 H 4.604237 5.180330 3.772268 3.728531 5.098003 17 C 4.078906 4.535795 4.482018 3.932306 4.292028 18 H 4.444821 4.597250 4.916062 4.502547 4.740096 19 O 4.206728 5.182715 4.208362 3.509511 4.257550 20 O 4.075212 4.728464 5.074618 4.182326 3.920462 21 C 4.140672 5.126036 4.923770 3.924772 3.868463 22 H 5.209243 6.201982 5.963465 4.979926 4.851663 23 H 3.523203 4.643389 4.638944 3.454986 3.049517 6 7 8 9 10 6 H 0.000000 7 C 3.953834 0.000000 8 H 4.347929 1.111464 0.000000 9 H 4.949192 1.107391 1.770019 0.000000 10 C 3.499061 1.540228 2.176303 2.178326 0.000000 11 H 4.253303 2.173968 2.365393 2.636812 1.108211 12 H 4.002945 2.180107 3.055321 2.377373 1.111283 13 H 2.516146 3.491801 3.847266 4.344564 2.205304 14 H 4.298412 2.202396 2.672221 2.432151 3.490425 15 C 3.268181 5.008231 4.606010 6.097156 4.906589 16 H 3.536950 5.090499 4.668813 6.160147 4.730389 17 C 3.860696 4.885416 4.345619 5.908905 5.195896 18 H 4.642247 4.813262 4.082594 5.737710 5.344218 19 O 2.841144 5.654670 5.487347 6.757674 5.448433 20 O 3.921938 5.462916 5.103206 6.459130 5.892876 21 C 3.302759 5.918904 5.768788 6.971514 6.040993 22 H 4.270933 7.008660 6.820638 8.059244 7.117862 23 H 2.785210 5.627575 5.672006 6.635002 5.768219 11 12 13 14 15 11 H 0.000000 12 H 1.772327 0.000000 13 H 2.442275 2.670253 0.000000 14 H 4.338789 3.849611 5.007923 0.000000 15 C 5.087415 5.894768 4.043144 5.566939 0.000000 16 H 4.713600 5.714480 3.637255 6.040928 1.067630 17 C 5.441841 6.223644 4.867496 5.069298 1.345793 18 H 5.491551 6.411264 5.384364 4.993956 2.247614 19 O 5.820965 6.292294 4.272255 5.935503 1.405354 20 O 6.350008 6.817321 5.564475 5.102541 2.257736 21 C 6.571741 6.859262 5.248391 5.655460 2.289272 22 H 7.615378 7.935181 6.204898 6.682284 2.998314 23 H 6.457721 6.460362 5.074374 5.135251 2.994144 16 17 18 19 20 16 H 0.000000 17 C 2.246406 0.000000 18 H 2.904169 1.068430 0.000000 19 O 2.064903 2.263041 3.325076 0.000000 20 O 3.318933 1.401616 2.063383 2.332893 0.000000 21 C 3.259366 2.290433 3.261405 1.457924 1.458339 22 H 3.901688 2.997414 3.903650 2.083233 2.079760 23 H 3.897631 2.995210 3.896279 2.085318 2.086524 21 22 23 21 C 0.000000 22 H 1.097464 0.000000 23 H 1.097453 1.865936 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 1.252921 0.883708 1.082530 2 6 0 2.121413 1.444177 0.227819 3 6 0 1.784530 -1.371922 0.330705 4 6 0 0.997533 -0.555133 1.050267 5 1 0 0.707411 1.455031 1.826036 6 1 0 0.143008 -0.914874 1.624826 7 6 0 2.846944 0.635161 -0.808057 8 1 0 2.301993 0.729438 -1.772159 9 1 0 3.854583 1.057708 -0.988149 10 6 0 2.969093 -0.854821 -0.437469 11 1 0 3.126002 -1.449074 -1.359627 12 1 0 3.876705 -1.010111 0.184685 13 1 0 1.628454 -2.446840 0.291590 14 1 0 2.323471 2.512080 0.218441 15 6 0 -1.913825 -0.915976 -0.914945 16 1 0 -1.571321 -1.839146 -1.327599 17 6 0 -2.004359 0.365102 -1.317189 18 1 0 -1.754283 0.927896 -2.190269 19 8 0 -2.411990 -1.062249 0.390985 20 8 0 -2.567861 1.157981 -0.308063 21 6 0 -2.832928 0.267343 0.815884 22 1 0 -3.916647 0.248999 0.988058 23 1 0 -2.208504 0.577201 1.663520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9759037 0.5633115 0.5354141 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.4955279626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.011511 0.005032 -0.000963 Ang= 1.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573625346967E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9984 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 -0.000533738 0.000628150 0.000571053 2 6 0.000484333 0.001388470 -0.000447628 3 6 -0.000303203 0.000319912 0.000312319 4 6 -0.000048265 -0.003283850 -0.001070366 5 1 -0.000402664 0.001585309 0.000696981 6 1 0.001106384 -0.000291959 -0.001083524 7 6 0.000377181 -0.000079601 -0.000447578 8 1 -0.000345127 0.000638121 0.000169927 9 1 0.000075367 -0.000291742 0.000041534 10 6 -0.000465379 -0.000559895 -0.000180966 11 1 -0.000360698 -0.000198841 0.000772458 12 1 0.000181972 -0.000222679 0.000137555 13 1 0.000010846 0.000336213 0.000023778 14 1 0.000043272 -0.000010929 0.000097285 15 6 -0.000487939 -0.000097756 -0.000116134 16 1 0.000466573 0.000065958 -0.000021329 17 6 0.000602250 -0.001325825 0.000201887 18 1 -0.000013914 -0.000353546 -0.000058893 19 8 0.000630111 0.000719996 -0.000452129 20 8 -0.000505880 0.001024651 0.001182199 21 6 -0.000669427 0.000115329 -0.000287956 22 1 -0.000129439 -0.000191947 0.000236367 23 1 0.000287384 0.000086461 -0.000276839 ------------------------------------------------------------------- Cartesian Forces: Max 0.003283850 RMS 0.000672506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002476463 RMS 0.000390739 Search for a local minimum. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 46 47 48 49 50 51 DE= -2.77D-04 DEPred=-2.66D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.55D-01 DXNew= 5.2156D-01 1.3654D+00 Trust test= 1.04D+00 RLast= 4.55D-01 DXMaxT set to 5.22D-01 ITU= 1 -1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 0 -1 1 0 0 -1 -1 1 1 1 1 1 ITU= 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00021 0.00060 0.00286 0.00492 Eigenvalues --- 0.00570 0.01030 0.01081 0.01195 0.01650 Eigenvalues --- 0.01810 0.01858 0.01886 0.01910 0.02208 Eigenvalues --- 0.02341 0.02884 0.03185 0.03898 0.04703 Eigenvalues --- 0.05022 0.05163 0.05656 0.06050 0.06648 Eigenvalues --- 0.06905 0.07713 0.08085 0.09160 0.09482 Eigenvalues --- 0.11336 0.12142 0.14602 0.16060 0.16183 Eigenvalues --- 0.17623 0.19265 0.20229 0.21484 0.23574 Eigenvalues --- 0.28026 0.30516 0.31134 0.31972 0.31994 Eigenvalues --- 0.32544 0.32999 0.33437 0.33905 0.34074 Eigenvalues --- 0.34369 0.34827 0.35037 0.35286 0.36301 Eigenvalues --- 0.36802 0.37684 0.40401 0.43317 0.50706 Eigenvalues --- 0.58491 0.63427 0.94243 Eigenvalue 1 is 1.07D-05 Eigenvector: R15 R11 D32 R18 D30 1 -0.40153 -0.30618 -0.27448 -0.24871 -0.24561 A47 D45 D28 D27 D72 1 0.23254 -0.23049 0.19995 0.19534 0.18530 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-8.14015721D-05. DidBck=T Rises=F En-DIIS coefs: 0.10891 0.00000 0.89109 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.19028932 RMS(Int)= 0.30280197 Iteration 2 RMS(Cart)= 0.18040585 RMS(Int)= 0.23041845 Iteration 3 RMS(Cart)= 0.16557768 RMS(Int)= 0.17120523 Iteration 4 RMS(Cart)= 0.12303493 RMS(Int)= 0.13321640 Iteration 5 RMS(Cart)= 0.05734201 RMS(Int)= 0.11506505 Iteration 6 RMS(Cart)= 0.02286398 RMS(Int)= 0.10654478 Iteration 7 RMS(Cart)= 0.01755193 RMS(Int)= 0.10131719 Iteration 8 RMS(Cart)= 0.01626190 RMS(Int)= 0.09816812 Iteration 9 RMS(Cart)= 0.01544369 RMS(Int)= 0.09665235 Iteration 10 RMS(Cart)= 0.00973595 RMS(Int)= 0.09644929 Iteration 11 RMS(Cart)= 0.00197769 RMS(Int)= 0.09652508 Iteration 12 RMS(Cart)= 0.00081484 RMS(Int)= 0.09657055 Iteration 13 RMS(Cart)= 0.00034623 RMS(Int)= 0.09659249 Iteration 14 RMS(Cart)= 0.00015243 RMS(Int)= 0.09660255 Iteration 15 RMS(Cart)= 0.00006717 RMS(Int)= 0.09660706 Iteration 16 RMS(Cart)= 0.00002786 RMS(Int)= 0.09660904 Iteration 17 RMS(Cart)= 0.00001138 RMS(Int)= 0.09660989 Iteration 18 RMS(Cart)= 0.00000471 RMS(Int)= 0.09661026 Iteration 19 RMS(Cart)= 0.00000196 RMS(Int)= 0.09661041 Iteration 20 RMS(Cart)= 0.00000082 RMS(Int)= 0.09661048 Iteration 1 RMS(Cart)= 0.18944015 RMS(Int)= 0.26490469 Iteration 2 RMS(Cart)= 0.17766359 RMS(Int)= 0.19374921 Iteration 3 RMS(Cart)= 0.15956311 RMS(Int)= 0.13753049 Iteration 4 RMS(Cart)= 0.10027920 RMS(Int)= 0.10475554 Iteration 5 RMS(Cart)= 0.03963786 RMS(Int)= 0.09056122 Iteration 6 RMS(Cart)= 0.02035237 RMS(Int)= 0.08325129 Iteration 7 RMS(Cart)= 0.01812573 RMS(Int)= 0.07914680 Iteration 8 RMS(Cart)= 0.01640248 RMS(Int)= 0.07765515 Iteration 9 RMS(Cart)= 0.00296811 RMS(Int)= 0.07763419 Iteration 10 RMS(Cart)= 0.00071523 RMS(Int)= 0.07765138 Iteration 11 RMS(Cart)= 0.00025949 RMS(Int)= 0.07766049 Iteration 12 RMS(Cart)= 0.00009757 RMS(Int)= 0.07766439 Iteration 13 RMS(Cart)= 0.00003688 RMS(Int)= 0.07766595 Iteration 14 RMS(Cart)= 0.00001394 RMS(Int)= 0.07766656 Iteration 15 RMS(Cart)= 0.00000526 RMS(Int)= 0.07766679 Iteration 16 RMS(Cart)= 0.00000198 RMS(Int)= 0.07766688 Iteration 17 RMS(Cart)= 0.00000075 RMS(Int)= 0.07766692 ITry= 2 IFail=0 DXMaxC= 2.87D+00 DCOld= 3.11D+00 DXMaxT= 5.22D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53458 0.00094 0.00163 0.01243 0.04353 2.57811 R2 2.76219 0.00248 0.00459 0.00877 0.03433 2.79652 R3 2.04998 0.00096 0.00330 0.02926 0.09854 2.14852 R4 2.83707 0.00039 0.00217 0.01540 0.04493 2.88200 R5 2.05393 0.00001 -0.00068 -0.00525 -0.00540 2.04852 R6 2.53835 -0.00113 -0.00044 -0.01400 0.02045 2.55879 R7 2.84131 -0.00047 -0.00106 -0.01249 0.03432 2.87562 R8 2.05393 -0.00033 -0.00090 -0.00765 -0.00778 2.04615 R9 2.06123 -0.00093 -0.00453 -0.02506 0.00906 2.07029 R10 5.76275 -0.00015 -0.03912 -1.59229 -1.42413 4.33863 R11 5.26328 0.00077 -0.04812 0.99825 0.84433 6.10762 R12 2.10036 0.00007 -0.00027 0.00373 0.02596 2.12632 R13 2.09266 -0.00005 -0.00173 -0.00128 -0.00288 2.08978 R14 2.91061 0.00082 0.00034 0.00221 0.01549 2.92610 R15 7.71499 0.00000 -0.00321 1.02106 0.95258 8.66757 R16 2.09422 -0.00065 -0.00246 -0.01470 0.08334 2.17756 R17 2.10002 0.00027 0.00150 0.01700 0.01680 2.11682 R18 8.90741 -0.00037 0.02716 0.11287 0.00341 8.91082 R19 2.01753 0.00003 0.00058 0.01575 -0.02999 1.98754 R20 2.54318 -0.00059 -0.00058 -0.00364 -0.01018 2.53300 R21 2.65573 -0.00077 -0.00179 0.01195 -0.13670 2.51903 R22 2.01904 -0.00005 -0.00034 0.00035 0.00009 2.01913 R23 2.64867 0.00114 0.00199 0.01052 0.09391 2.74258 R24 2.75508 -0.00010 0.00034 0.00974 -0.06499 2.69009 R25 2.75586 -0.00032 -0.00138 -0.01420 0.00864 2.76450 R26 2.07391 0.00015 -0.00064 0.00197 0.00113 2.07504 R27 2.07389 -0.00036 -0.00027 0.02093 0.03669 2.11058 A1 2.10646 -0.00041 -0.00177 -0.00390 -0.01322 2.09324 A2 2.14397 -0.00004 -0.00632 -0.03921 0.00247 2.14644 A3 2.03275 0.00045 0.00809 0.04312 0.01075 2.04350 A4 2.12638 -0.00048 -0.00174 -0.01324 -0.02191 2.10446 A5 2.13702 0.00020 0.00051 0.00373 0.00797 2.14499 A6 2.01935 0.00028 0.00121 0.00933 0.01358 2.03293 A7 2.12487 0.00018 -0.00092 -0.00660 0.00334 2.12820 A8 2.13711 -0.00009 0.00013 -0.00022 -0.00495 2.13215 A9 2.02070 -0.00009 0.00077 0.00652 0.00204 2.02274 A10 2.10369 0.00022 0.00058 0.01211 0.01547 2.11916 A11 2.03746 -0.00030 0.00269 -0.01509 -0.08859 1.94887 A12 2.14199 0.00007 -0.00323 0.00325 0.07313 2.21512 A13 1.86785 -0.00037 0.00744 0.84586 0.69766 2.56552 A14 2.08526 0.00019 0.01252 0.12359 -0.11716 1.96810 A15 1.89215 -0.00019 -0.00681 -0.03877 -0.09306 1.79908 A16 1.92445 -0.00013 0.00358 0.01183 0.03391 1.95836 A17 1.97535 0.00028 -0.00291 -0.00951 0.01287 1.98822 A18 1.84700 0.00021 0.00355 0.02557 0.04390 1.89089 A19 1.90672 -0.00005 0.00278 0.00977 0.04532 1.95205 A20 1.91356 -0.00012 0.00016 0.00306 -0.03957 1.87399 A21 2.18964 -0.00024 0.00120 -0.44886 -0.42936 1.76029 A22 1.97485 0.00016 -0.00107 0.00600 -0.01857 1.95628 A23 1.93078 -0.00029 -0.00041 0.01858 0.04653 1.97731 A24 1.88531 0.00007 -0.00102 -0.02614 -0.02508 1.86023 A25 1.90684 0.00014 0.00301 -0.00012 0.00785 1.91469 A26 1.91204 0.00002 0.00075 0.00395 0.01295 1.92499 A27 1.84969 -0.00011 -0.00133 -0.00318 -0.02487 1.82481 A28 1.46824 0.00001 -0.01577 -0.66337 -0.66354 0.80470 A29 2.38790 0.00025 0.00021 0.00785 0.09332 2.48122 A30 1.96372 0.00009 0.00132 0.00790 -0.09355 1.87017 A31 1.93155 -0.00034 -0.00151 -0.01530 -0.00633 1.92522 A32 1.82427 0.00003 0.01180 0.29234 0.17844 2.00271 A33 2.38899 -0.00033 -0.00331 -0.01033 -0.09714 2.29185 A34 1.92873 0.00050 0.00187 0.00665 0.00520 1.93393 A35 1.96542 -0.00017 0.00148 0.00350 0.09105 2.05647 A36 1.69437 0.00027 -0.00232 0.27596 0.04762 1.74199 A37 1.85277 0.00045 0.00099 0.01121 0.05288 1.90565 A38 1.85718 -0.00078 -0.00212 0.00558 -0.07301 1.78416 A39 1.85446 0.00017 0.00073 -0.00827 0.01686 1.87132 A40 1.89187 0.00002 0.00115 0.00111 -0.08637 1.80550 A41 1.89475 -0.00009 -0.00444 -0.00085 0.01269 1.90744 A42 1.88662 0.00029 0.00502 0.02826 0.09993 1.98655 A43 1.89591 -0.00041 -0.00200 0.01054 -0.03118 1.86473 A44 2.03241 0.00003 -0.00034 -0.02940 -0.01053 2.02189 A45 0.86012 0.00052 0.01183 0.10609 -0.02087 0.83925 A46 2.30028 0.00029 -0.01134 -0.34896 -0.43514 1.86514 A47 1.89483 -0.00018 -0.00246 -1.27220 -0.86292 1.03191 D1 0.01932 -0.00011 0.01277 0.06540 0.08289 0.10221 D2 3.12784 0.00009 0.01192 0.05875 0.07156 -3.08379 D3 -3.12307 -0.00026 0.01057 0.08162 0.08445 -3.03862 D4 -0.01455 -0.00006 0.00973 0.07496 0.07312 0.05857 D5 0.19977 0.00013 -0.00189 -0.03010 -0.02591 0.17385 D6 -2.93181 -0.00001 -0.00709 -0.05933 -0.02747 -2.95928 D7 -2.94107 0.00027 0.00020 -0.04528 -0.02738 -2.96845 D8 0.21053 0.00013 -0.00500 -0.07451 -0.02894 0.18160 D9 2.31932 0.00043 0.03255 0.28289 0.30899 2.62831 D10 -0.82304 0.00029 0.03042 0.29844 0.31049 -0.51255 D11 1.70034 0.00011 -0.02201 -0.08400 -0.09336 1.60699 D12 -2.56836 0.00018 -0.01969 -0.06894 -0.07725 -2.64561 D13 -0.41785 0.00012 -0.01890 -0.06289 -0.09387 -0.51172 D14 -1.41028 -0.00008 -0.02122 -0.07770 -0.08268 -1.49296 D15 0.60420 -0.00001 -0.01890 -0.06264 -0.06657 0.53763 D16 2.75471 -0.00006 -0.01810 -0.05659 -0.08319 2.67152 D17 0.02634 0.00001 -0.00121 -0.00113 -0.02541 0.00093 D18 -3.12588 0.00015 0.00432 0.02979 -0.02461 3.13270 D19 3.13199 -0.00005 -0.00203 -0.01150 -0.00439 3.12760 D20 -0.02024 0.00009 0.00350 0.01942 -0.00359 -0.02382 D21 -0.42402 -0.00011 -0.00627 -0.00595 0.01713 -0.40688 D22 -2.57016 -0.00019 -0.00912 -0.02415 -0.01503 -2.58519 D23 1.69578 0.00006 -0.00672 -0.01541 0.00493 1.70071 D24 2.75126 -0.00006 -0.00549 0.00387 -0.00251 2.74875 D25 0.60512 -0.00013 -0.00835 -0.01433 -0.03468 0.57044 D26 -1.41212 0.00012 -0.00594 -0.00559 -0.01471 -1.42683 D27 0.68616 -0.00047 -0.02531 -1.08850 -0.67904 0.00712 D28 -2.44518 -0.00061 -0.03064 -1.11848 -0.68027 -3.12545 D29 0.76006 -0.00063 -0.02959 -0.55731 -0.38276 0.37730 D30 -0.60328 -0.00059 -0.04989 1.13506 0.86019 0.25691 D31 -0.72248 0.00004 0.02450 0.82080 0.60595 -0.11653 D32 1.54092 0.00044 0.00827 1.38913 1.34983 2.89075 D33 -0.64216 -0.00050 0.01902 -0.49641 -0.34138 -0.98354 D34 -2.70649 -0.00036 0.01639 -0.50436 -0.35509 -3.06159 D35 1.51776 -0.00031 0.01283 -0.52686 -0.35825 1.15952 D36 0.58934 0.00024 0.01539 0.03605 0.04160 0.63094 D37 2.74869 0.00008 0.01636 0.06427 0.09478 2.84347 D38 -1.51534 0.00004 0.01688 0.06259 0.07659 -1.43875 D39 -1.52062 0.00034 0.02402 0.08482 0.12016 -1.40046 D40 0.63873 0.00018 0.02498 0.11304 0.17335 0.81207 D41 2.65788 0.00013 0.02550 0.11137 0.15515 2.81303 D42 2.74585 0.00018 0.01809 0.04696 0.06473 2.81058 D43 -1.37799 0.00002 0.01906 0.07518 0.11792 -1.26007 D44 0.64117 -0.00003 0.01957 0.07351 0.09972 0.74089 D45 -0.49778 0.00003 -0.02719 1.10166 0.93851 0.44073 D46 0.57556 -0.00005 0.00649 -0.65834 -0.54668 0.02888 D47 -1.60958 -0.00015 0.00600 -0.67876 -0.56216 -2.17174 D48 2.61493 -0.00018 0.00431 -0.68161 -0.56765 2.04728 D49 0.58083 -0.00033 -0.02591 0.86954 0.74990 1.33072 D50 1.26946 0.00000 0.00137 -0.53994 -0.43606 0.83340 D51 -1.88004 0.00017 0.01169 -0.45528 -0.28301 -2.16305 D52 -0.01881 0.00014 0.01288 0.03576 0.03224 0.01343 D53 3.13396 0.00002 0.00655 0.06004 0.06960 -3.07962 D54 3.13058 -0.00003 0.00269 -0.04790 -0.12347 3.00712 D55 0.00018 -0.00016 -0.00363 -0.02363 -0.08611 -0.08593 D56 3.13892 0.00011 -0.00583 -0.04896 -0.04913 3.08979 D57 -0.00846 0.00024 0.00171 0.01305 0.05140 0.04294 D58 -1.21908 -0.00006 0.00865 0.07048 0.06791 -1.15117 D59 1.91116 0.00007 0.01507 0.04587 0.02795 1.93911 D60 0.00819 0.00000 0.00396 0.02397 0.08108 0.08927 D61 -3.12512 -0.00009 -0.00071 0.04204 0.11402 -3.01110 D62 0.01301 -0.00023 0.00075 0.00186 0.00235 0.01537 D63 2.03708 0.00021 0.00753 0.03096 0.08293 2.12001 D64 -2.02326 0.00020 0.00489 -0.00568 0.02355 -1.99971 D65 -0.01295 0.00015 -0.00277 -0.01510 -0.04800 -0.06095 D66 -2.04056 -0.00010 -0.00693 -0.02590 -0.00594 -2.04650 D67 2.02254 -0.00006 -0.00855 -0.01520 -0.04019 1.98236 D68 1.26885 0.00019 0.01844 -0.85758 -0.60034 0.66851 D69 0.37036 -0.00029 0.00146 0.01201 0.19383 0.56419 D70 -0.74061 0.00025 0.02097 -0.85294 -0.61017 -1.35079 D71 -1.63910 -0.00023 0.00399 0.01665 0.18400 -1.45510 D72 -2.87446 0.00017 0.01616 -0.87787 -0.71015 2.69857 D73 2.51024 -0.00031 -0.00082 -0.00828 0.08402 2.59426 Item Value Threshold Converged? Maximum Force 0.002476 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 2.869675 0.001800 NO RMS Displacement 0.629668 0.001200 NO Predicted change in Energy=-1.679272D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680764 0.643182 0.802935 2 6 0 1.881869 1.289145 0.839465 3 6 0 1.609978 -1.230505 -0.515557 4 6 0 0.534920 -0.600655 0.014540 5 1 0 -0.239349 1.015508 1.357387 6 1 0 -0.514296 -0.903681 -0.072366 7 6 0 3.042976 0.817841 -0.029784 8 1 0 2.926757 1.432516 -0.965064 9 1 0 4.024964 1.052806 0.421247 10 6 0 3.024641 -0.700630 -0.332325 11 1 0 3.715360 -0.926991 -1.226471 12 1 0 3.472128 -1.272193 0.520822 13 1 0 1.518486 -2.147835 -1.083481 14 1 0 2.056886 2.173204 1.441901 15 6 0 -1.463521 -0.939239 -0.406417 16 1 0 -0.832013 -1.774917 -0.311339 17 6 0 -1.757543 0.077294 -1.229158 18 1 0 -1.360779 0.350211 -2.182959 19 8 0 -2.097296 -0.791027 0.756892 20 8 0 -2.756211 0.947817 -0.636572 21 6 0 -2.915140 0.372695 0.699125 22 1 0 -3.923462 -0.013664 0.898516 23 1 0 -2.531408 1.129702 1.425134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364278 0.000000 3 C 2.472360 2.873786 0.000000 4 C 1.479854 2.462948 1.354054 0.000000 5 H 1.136948 2.200610 3.460130 2.239355 0.000000 6 H 2.141753 3.373652 2.194486 1.095551 2.408958 7 C 2.510771 1.525087 2.546601 2.881742 3.568890 8 H 2.965359 2.090137 3.004604 3.288509 3.948658 9 H 3.390745 2.196274 3.453009 3.883266 4.366018 10 C 2.930598 2.576474 1.521713 2.515754 4.056338 11 H 3.974004 3.541333 2.242800 3.429548 5.107773 12 H 3.397052 3.031651 2.131530 3.055238 4.439423 13 H 3.471329 3.955073 1.082776 2.137012 4.365153 14 H 2.154752 1.084030 3.951785 3.471028 2.572955 15 C 2.926525 4.208272 3.089198 2.070171 2.903556 16 H 3.062238 4.251821 2.510261 1.831282 3.304901 17 C 3.224124 4.358108 3.682358 2.694770 3.142511 18 H 3.628952 4.531160 3.755568 3.053984 3.772835 19 O 3.126771 4.490845 3.944129 2.741513 2.660100 20 O 3.738687 4.879239 4.880916 3.695031 3.211706 21 C 3.607557 4.885782 4.952009 3.649517 2.829554 22 H 4.651826 5.950014 5.839458 4.582919 3.852590 23 H 3.307852 4.454823 5.146643 3.792925 2.295902 6 7 8 9 10 6 H 0.000000 7 C 3.952168 0.000000 8 H 4.253889 1.125203 0.000000 9 H 4.967532 1.105866 1.808894 0.000000 10 C 3.554276 1.548425 2.227162 2.154775 0.000000 11 H 4.384346 2.220044 2.501499 2.594307 1.152315 12 H 4.047128 2.203538 3.133806 2.391896 1.120174 13 H 2.588914 3.497082 3.849177 4.334830 2.219717 14 H 4.286164 2.230525 2.664354 2.484021 3.513310 15 C 1.006918 4.851566 5.021140 5.897181 4.495110 16 H 0.957655 4.670889 4.984309 5.667709 4.003537 17 C 1.961159 5.003188 4.883548 6.092032 4.927347 18 H 2.596803 4.924216 4.586678 6.023435 4.874527 19 O 1.790601 5.443318 5.757637 6.402691 5.237252 20 O 2.961851 5.832294 5.713052 6.863989 6.018986 21 C 2.826373 6.019020 6.166077 6.978883 6.123471 22 H 3.654745 7.077033 7.244989 8.033843 7.089642 23 H 3.232011 5.769558 5.966264 6.633229 6.108064 11 12 13 14 15 11 H 0.000000 12 H 1.797598 0.000000 13 H 2.517372 2.675305 0.000000 14 H 4.413837 3.836934 5.033768 0.000000 15 C 5.243419 5.033017 3.288082 5.049440 0.000000 16 H 4.715405 4.412579 2.502023 5.196850 1.051760 17 C 5.564284 5.677412 3.962927 5.106590 1.340408 18 H 5.321024 5.770582 3.967272 5.305031 2.197576 19 O 6.143223 5.595153 4.278059 5.149091 1.333014 20 O 6.763440 6.712690 5.296775 5.384007 2.298913 21 C 7.025712 6.598078 5.402573 5.339905 2.247352 22 H 7.981312 7.511412 6.172342 6.390792 2.934425 23 H 7.091058 6.529114 5.782477 4.705489 2.962343 16 17 18 19 20 16 H 0.000000 17 C 2.264880 0.000000 18 H 2.880750 1.068476 0.000000 19 O 1.926162 2.194040 3.238458 0.000000 20 O 3.349864 1.451312 2.166951 2.323680 0.000000 21 C 3.157956 2.268384 3.274592 1.423535 1.462911 22 H 3.758034 3.037511 4.024331 1.989782 2.154858 23 H 3.786831 2.958326 3.872507 2.079470 2.081886 21 22 23 21 C 0.000000 22 H 1.098064 0.000000 23 H 1.116870 1.876812 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711913 0.940079 0.419677 2 6 0 1.911249 1.535387 0.158036 3 6 0 1.645891 -1.325331 0.090795 4 6 0 0.569259 -0.526242 0.279961 5 1 0 -0.209060 1.520926 0.746904 6 1 0 -0.479145 -0.838215 0.341216 7 6 0 3.073396 0.724340 -0.405443 8 1 0 2.955221 0.848776 -1.517483 9 1 0 4.054865 1.140302 -0.111107 10 6 0 3.059145 -0.766631 0.012193 11 1 0 3.750226 -1.371630 -0.683661 12 1 0 3.508446 -0.889038 1.030984 13 1 0 1.556755 -2.400588 -0.000217 14 1 0 2.084010 2.596793 0.294756 15 6 0 -1.428365 -1.023341 0.060872 16 1 0 -0.794537 -1.723985 0.522995 17 6 0 -1.725415 -0.490048 -1.132465 18 1 0 -1.329676 -0.677542 -2.107082 19 8 0 -2.062211 -0.366048 1.032021 20 8 0 -2.726300 0.552107 -0.996640 21 6 0 -2.883264 0.643562 0.454948 22 1 0 -3.890464 0.386979 0.809148 23 1 0 -2.501405 1.648101 0.759056 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5571606 0.6253123 0.5793550 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.9863173378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984231 0.173457 0.025152 -0.023846 Ang= 20.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.219868709390 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 1.0059 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 0.016630670 0.010663752 0.004017412 2 6 -0.016528325 -0.020506651 -0.004943941 3 6 -0.002254288 0.016109848 0.005351260 4 6 0.162020044 0.059322023 0.031105985 5 1 0.022076754 -0.008862198 -0.011459045 6 1 0.205508740 0.057056677 0.083332689 7 6 -0.011181431 0.000048621 0.003249270 8 1 0.005574077 -0.007374293 0.002642055 9 1 -0.002694300 0.003476041 0.000005347 10 6 -0.002584628 -0.001979177 -0.008627052 11 1 -0.017742893 0.004686161 0.015760884 12 1 -0.001241110 0.004099076 -0.003330071 13 1 0.001180091 -0.000801936 -0.000252133 14 1 -0.000166770 -0.000731509 -0.001985962 15 6 -0.214814524 -0.006655356 -0.104081442 16 1 -0.043423011 -0.145827576 -0.042020108 17 6 -0.039620441 0.042120827 -0.042358355 18 1 -0.008459694 0.005847766 -0.000039533 19 8 -0.051609025 -0.012311748 0.079518344 20 8 0.021972242 -0.027470847 -0.005038827 21 6 -0.014404501 0.026667904 0.008338678 22 1 -0.005454822 0.007785752 -0.005658381 23 1 -0.002782853 -0.005363154 -0.003527073 ------------------------------------------------------------------- Cartesian Forces: Max 0.214814524 RMS 0.051777599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.221695699 RMS 0.062650690 Search for a local minimum. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 44 46 47 48 50 51 52 49 DE= 2.77D-01 DEPred=-1.68D-02 R=-1.65D+01 Trust test=-1.65D+01 RLast= 3.83D+00 DXMaxT set to 2.61D-01 ITU= -1 1 -1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 0 -1 1 0 0 -1 -1 1 1 1 1 ITU= 1 1 0 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.89260. Iteration 1 RMS(Cart)= 0.18989433 RMS(Int)= 0.20260915 Iteration 2 RMS(Cart)= 0.18576687 RMS(Int)= 0.13106531 Iteration 3 RMS(Cart)= 0.14202274 RMS(Int)= 0.06842090 Iteration 4 RMS(Cart)= 0.06984512 RMS(Int)= 0.02428429 Iteration 5 RMS(Cart)= 0.02568688 RMS(Int)= 0.00649928 Iteration 6 RMS(Cart)= 0.00268798 RMS(Int)= 0.00611877 Iteration 7 RMS(Cart)= 0.00001321 RMS(Int)= 0.00611877 Iteration 8 RMS(Cart)= 0.00000018 RMS(Int)= 0.00611877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57811 -0.07568 -0.03722 0.00000 -0.03703 2.54108 R2 2.79652 -0.09761 -0.02605 0.00000 -0.02989 2.76663 R3 2.14852 0.04742 -0.08465 0.00000 -0.08568 2.06284 R4 2.88200 0.00322 -0.03792 0.00000 -0.03562 2.84638 R5 2.04852 -0.00173 0.00414 0.00000 0.00414 2.05266 R6 2.55879 -0.16195 -0.01869 0.00000 -0.02104 2.53775 R7 2.87562 -0.22170 -0.03169 0.00000 -0.03676 2.83886 R8 2.04615 0.00071 0.00604 0.00000 0.00604 2.05220 R9 2.07029 -0.17789 -0.01263 0.00000 -0.01955 2.05074 R10 4.33863 0.09910 1.23199 0.00000 1.23731 5.57594 R11 6.10762 -0.01825 -0.80185 0.00000 -0.80597 5.30164 R12 2.12632 0.00856 -0.02345 0.00000 -0.02640 2.09992 R13 2.08978 -0.00165 0.00084 0.00000 0.00084 2.09063 R14 2.92610 0.00038 -0.01349 0.00000 -0.01594 2.91016 R15 8.66757 0.07715 -0.85349 0.00000 -0.85818 7.80939 R16 2.17756 -0.09972 -0.07686 0.00000 -0.07877 2.09879 R17 2.11682 -0.00512 -0.01350 0.00000 -0.01350 2.10333 R18 8.91082 0.16271 0.02416 0.00000 0.03232 8.94315 R19 1.98754 0.14593 0.02735 0.00000 0.02973 2.01726 R20 2.53300 0.02324 0.00850 0.00000 0.01009 2.54310 R21 2.51903 0.08296 0.12023 0.00000 0.12806 2.64709 R22 2.01913 0.00020 -0.00042 0.00000 0.00064 2.01977 R23 2.74258 -0.03201 -0.08183 0.00000 -0.08812 2.65446 R24 2.69009 -0.00954 0.05835 0.00000 0.06113 2.75123 R25 2.76450 0.02584 -0.00910 0.00000 -0.01087 2.75364 R26 2.07504 0.00124 -0.00165 0.00000 -0.00165 2.07339 R27 2.11058 0.10046 -0.03302 0.00000 -0.03517 2.07541 A1 2.09324 -0.08831 0.01003 0.00000 0.00769 2.10093 A2 2.14644 0.10167 -0.00853 0.00000 -0.00493 2.14151 A3 2.04350 -0.01336 -0.00150 0.00000 -0.00276 2.04074 A4 2.10446 -0.05328 0.01782 0.00000 0.01819 2.12265 A5 2.14499 0.02723 -0.00661 0.00000 -0.00677 2.13822 A6 2.03293 0.02532 -0.01091 0.00000 -0.01110 2.02183 A7 2.12820 -0.05283 -0.00390 0.00000 -0.00451 2.12369 A8 2.13215 0.02783 0.00455 0.00000 0.00485 2.13700 A9 2.02274 0.02524 -0.00105 0.00000 -0.00082 2.02192 A10 2.11916 0.17380 -0.01323 0.00000 -0.01006 2.10910 A11 1.94887 -0.03248 0.08177 0.00000 0.08638 2.03525 A12 2.21512 -0.14153 -0.06851 0.00000 -0.07629 2.13883 A13 2.56552 -0.01101 -0.61528 0.00000 -0.61560 1.94991 A14 1.96810 0.10046 0.11712 0.00000 0.13804 2.10614 A15 1.79908 -0.02445 0.07625 0.00000 0.08336 1.88244 A16 1.95836 -0.01872 -0.02668 0.00000 -0.02878 1.92957 A17 1.98822 0.04351 -0.01440 0.00000 -0.01491 1.97331 A18 1.89089 0.00974 -0.03562 0.00000 -0.03709 1.85380 A19 1.95205 -0.01368 -0.03767 0.00000 -0.04463 1.90741 A20 1.87399 0.00139 0.03548 0.00000 0.03913 1.91311 A21 1.76029 0.11672 0.38445 0.00000 0.39516 2.15545 A22 1.95628 -0.02006 0.01550 0.00000 0.01640 1.97268 A23 1.97731 -0.03323 -0.04195 0.00000 -0.04225 1.93506 A24 1.86023 0.00871 0.02136 0.00000 0.01973 1.87997 A25 1.91469 0.02265 -0.00399 0.00000 -0.00387 1.91081 A26 1.92499 0.01147 -0.01081 0.00000 -0.01061 1.91438 A27 1.82481 0.01337 0.02087 0.00000 0.02158 1.84639 A28 0.80470 0.20264 0.57648 0.00000 0.58662 1.39132 A29 2.48122 0.00708 -0.08309 0.00000 -0.08652 2.39470 A30 1.87017 -0.02522 0.08482 0.00000 0.08915 1.95932 A31 1.92522 0.00914 0.00414 0.00000 0.00389 1.92911 A32 2.00271 -0.06639 -0.14746 0.00000 -0.13846 1.86425 A33 2.29185 -0.00962 0.08339 0.00000 0.08904 2.38089 A34 1.93393 -0.02061 -0.00277 0.00000 -0.00316 1.93077 A35 2.05647 0.02932 -0.07979 0.00000 -0.08497 1.97150 A36 1.74199 0.04169 -0.04483 0.00000 -0.02950 1.71249 A37 1.90565 -0.02349 -0.04622 0.00000 -0.04898 1.85666 A38 1.78416 0.03185 0.06305 0.00000 0.06772 1.85188 A39 1.87132 -0.00176 -0.01432 0.00000 -0.01515 1.85617 A40 1.80550 -0.03654 0.07824 0.00000 0.08566 1.89116 A41 1.90744 0.09249 -0.01578 0.00000 -0.02118 1.88626 A42 1.98655 0.00544 -0.08416 0.00000 -0.09106 1.89549 A43 1.86473 -0.04665 0.02582 0.00000 0.03316 1.89790 A44 2.02189 -0.00475 0.00906 0.00000 0.00755 2.02944 A45 0.83925 -0.05148 0.03048 0.00000 0.03946 0.87871 A46 1.86514 0.13856 0.37704 0.00000 0.39667 2.26180 A47 1.03191 0.19560 0.76778 0.00000 0.75746 1.78937 D1 0.10221 0.01844 -0.06120 0.00000 -0.06187 0.04034 D2 -3.08379 -0.00135 -0.05193 0.00000 -0.05234 -3.13612 D3 -3.03862 0.03749 -0.06479 0.00000 -0.06402 -3.10264 D4 0.05857 0.01770 -0.05552 0.00000 -0.05448 0.00408 D5 0.17385 -0.00816 0.02124 0.00000 0.01899 0.19285 D6 -2.95928 0.01726 0.01742 0.00000 0.01356 -2.94573 D7 -2.96845 -0.02605 0.02464 0.00000 0.02101 -2.94744 D8 0.18160 -0.00064 0.02082 0.00000 0.01558 0.19717 D9 2.62831 -0.04603 -0.24320 0.00000 -0.24962 2.37869 D10 -0.51255 -0.02745 -0.24668 0.00000 -0.25170 -0.76424 D11 1.60699 -0.01089 0.06128 0.00000 0.05993 1.66691 D12 -2.64561 -0.02204 0.04923 0.00000 0.04921 -2.59641 D13 -0.51172 -0.00163 0.06486 0.00000 0.06764 -0.44408 D14 -1.49296 0.00747 0.05255 0.00000 0.05095 -1.44201 D15 0.53763 -0.00368 0.04050 0.00000 0.04023 0.57786 D16 2.67152 0.01673 0.05613 0.00000 0.05866 2.73018 D17 0.00093 -0.00355 0.02147 0.00000 0.02489 0.02582 D18 3.13270 -0.03217 0.02630 0.00000 0.03152 -3.11897 D19 3.12760 0.01686 0.00188 0.00000 0.00187 3.12947 D20 -0.02382 -0.01177 0.00671 0.00000 0.00850 -0.01533 D21 -0.40688 0.01473 -0.02157 0.00000 -0.02385 -0.43073 D22 -2.58519 0.02676 0.00428 0.00000 0.00145 -2.58374 D23 1.70071 0.02269 -0.01114 0.00000 -0.01380 1.68691 D24 2.74875 -0.00455 -0.00326 0.00000 -0.00231 2.74644 D25 0.57044 0.00748 0.02259 0.00000 0.02299 0.59343 D26 -1.42683 0.00341 0.00718 0.00000 0.00773 -1.41910 D27 0.00712 0.01490 0.58076 0.00000 0.56339 0.57050 D28 -3.12545 0.04010 0.57651 0.00000 0.55743 -2.56802 D29 0.37730 0.01820 0.31201 0.00000 0.30624 0.68353 D30 0.25691 -0.04975 -0.81777 0.00000 -0.81842 -0.56151 D31 -0.11653 -0.02480 -0.51633 0.00000 -0.51267 -0.62920 D32 2.89075 -0.07922 -1.19657 0.00000 -1.22321 1.66754 D33 -0.98354 -0.05315 0.32377 0.00000 0.31804 -0.66549 D34 -3.06159 -0.02366 0.33338 0.00000 0.32707 -2.73451 D35 1.15952 -0.02345 0.33262 0.00000 0.32666 1.48618 D36 0.63094 0.00667 -0.02171 0.00000 -0.02286 0.60808 D37 2.84347 -0.03451 -0.06822 0.00000 -0.06904 2.77443 D38 -1.43875 0.00101 -0.05146 0.00000 -0.05125 -1.49000 D39 -1.40046 0.01846 -0.08320 0.00000 -0.08823 -1.48869 D40 0.81207 -0.02273 -0.12970 0.00000 -0.13442 0.67765 D41 2.81303 0.01279 -0.11294 0.00000 -0.11662 2.69641 D42 2.81058 0.01357 -0.03966 0.00000 -0.04111 2.76947 D43 -1.26007 -0.02762 -0.08617 0.00000 -0.08730 -1.34737 D44 0.74089 0.00790 -0.06941 0.00000 -0.06950 0.67139 D45 0.44073 -0.09555 -0.86494 0.00000 -0.86846 -0.42773 D46 0.02888 0.02786 0.49447 0.00000 0.49487 0.52375 D47 -2.17174 0.06162 0.50779 0.00000 0.50729 -1.66445 D48 2.04728 0.02988 0.51100 0.00000 0.50981 2.55709 D49 1.33072 -0.13544 -0.69531 0.00000 -0.69445 0.63627 D50 0.83340 0.03314 0.39060 0.00000 0.38784 1.22124 D51 -2.16305 0.13237 0.26433 0.00000 0.25600 -1.90705 D52 0.01343 0.04105 -0.01588 0.00000 -0.01402 -0.00060 D53 -3.07962 0.06386 -0.05556 0.00000 -0.05517 -3.13479 D54 3.00712 -0.06175 0.11290 0.00000 0.12073 3.12785 D55 -0.08593 -0.03895 0.07323 0.00000 0.07958 -0.00635 D56 3.08979 -0.05475 0.03801 0.00000 0.03656 3.12636 D57 0.04294 0.00922 -0.04417 0.00000 -0.04853 -0.00558 D58 -1.15117 -0.07835 -0.05195 0.00000 -0.05277 -1.20394 D59 1.93911 -0.10365 -0.00986 0.00000 -0.00898 1.93014 D60 0.08927 0.05086 -0.06840 0.00000 -0.07378 0.01548 D61 -3.01110 0.07121 -0.10248 0.00000 -0.10946 -3.12057 D62 0.01537 0.02313 -0.00134 0.00000 -0.00067 0.01469 D63 2.12001 0.01022 -0.06648 0.00000 -0.07042 2.04959 D64 -1.99971 0.03176 -0.01612 0.00000 -0.02088 -2.02059 D65 -0.06095 -0.04448 0.04007 0.00000 0.04273 -0.01822 D66 -2.04650 -0.00185 -0.00164 0.00000 -0.00372 -2.05022 D67 1.98236 0.03844 0.02731 0.00000 0.02690 2.00926 D68 0.66851 0.03294 0.55434 0.00000 0.54993 1.21844 D69 0.56419 -0.00878 -0.17155 0.00000 -0.18960 0.37459 D70 -1.35079 0.01327 0.56565 0.00000 0.56119 -0.78959 D71 -1.45510 -0.02846 -0.16024 0.00000 -0.17833 -1.63343 D72 2.69857 0.04926 0.65007 0.00000 0.64995 -2.93467 D73 2.59426 0.00754 -0.07582 0.00000 -0.08958 2.50468 Item Value Threshold Converged? Maximum Force 0.221696 0.000450 NO RMS Force 0.062651 0.000300 NO Maximum Displacement 2.599453 0.001800 NO RMS Displacement 0.568458 0.001200 NO Predicted change in Energy=-2.667325D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.013819 0.673240 1.292392 2 6 0 2.001590 1.396068 0.735620 3 6 0 1.743596 -1.380599 0.191497 4 6 0 0.821169 -0.728972 0.918096 5 1 0 0.326027 1.086252 2.032640 6 1 0 -0.096590 -1.200254 1.254668 7 6 0 2.905945 0.816086 -0.320084 8 1 0 2.497638 1.102208 -1.313187 9 1 0 3.914058 1.267615 -0.258798 10 6 0 3.020694 -0.717533 -0.239957 11 1 0 3.361695 -1.115127 -1.219314 12 1 0 3.811288 -0.996625 0.492101 13 1 0 1.632507 -2.423242 -0.091162 14 1 0 2.178883 2.436777 0.991295 15 6 0 -1.771172 -0.780078 -1.204860 16 1 0 -1.320601 -1.619212 -1.686910 17 6 0 -1.877760 0.543736 -1.422109 18 1 0 -1.543936 1.235703 -2.165148 19 8 0 -2.420497 -1.136639 -0.015985 20 8 0 -2.613730 1.156156 -0.394286 21 6 0 -2.964790 0.094093 0.539576 22 1 0 -4.057801 0.004415 0.572855 23 1 0 -2.463321 0.286516 1.497530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344681 0.000000 3 C 2.441884 2.841216 0.000000 4 C 1.464038 2.437722 1.342921 0.000000 5 H 1.091607 2.141439 3.388903 2.186873 0.000000 6 H 2.178166 3.378262 2.132871 1.085204 2.451929 7 C 2.490106 1.506237 2.537359 2.875167 3.502040 8 H 3.028989 2.128385 2.999497 3.338022 3.988823 9 H 3.342283 2.159375 3.453507 3.864894 4.261168 10 C 2.882687 2.541187 1.502261 2.485785 3.959744 11 H 3.875492 3.460889 2.163124 3.342441 4.963523 12 H 3.354809 3.009866 2.124417 3.032148 4.342659 13 H 3.447491 3.925165 1.085975 2.132469 4.305111 14 H 2.134970 1.086221 3.924476 3.445390 2.518212 15 C 4.013050 4.768103 3.829365 3.351087 4.285188 16 H 4.425053 5.098776 3.602035 3.487946 4.885282 17 C 3.968188 4.520135 4.406927 3.792171 4.133557 18 H 4.337402 4.583767 4.817331 4.354316 4.597883 19 O 4.096589 5.151152 4.176391 3.398103 4.084300 20 O 4.029542 4.757670 5.075880 4.132141 3.812746 21 C 4.090413 5.137947 4.946188 3.892840 3.747413 22 H 5.165887 6.219277 5.976613 4.945846 4.745450 23 H 3.504589 4.663373 4.709899 3.486378 2.950658 6 7 8 9 10 6 H 0.000000 7 C 3.944703 0.000000 8 H 4.315695 1.111231 0.000000 9 H 4.946337 1.106312 1.773511 0.000000 10 C 3.490613 1.539991 2.176434 2.176986 0.000000 11 H 4.252948 2.178509 2.381592 2.627766 1.110631 12 H 3.986788 2.182936 3.064285 2.387718 1.113032 13 H 2.509329 3.488164 3.830221 4.342350 2.204233 14 H 4.298271 2.207935 2.682035 2.437315 3.489168 15 C 3.005004 5.020557 4.666634 6.116365 4.888448 16 H 3.213504 5.065825 4.703695 6.146131 4.664069 17 C 3.657759 4.916550 4.412240 5.951676 5.194529 18 H 4.441152 4.835471 4.132551 5.781426 5.325160 19 O 2.649368 5.681250 5.557268 6.779822 5.461902 20 O 3.822004 5.530640 5.193590 6.530146 5.939803 21 C 3.226959 5.977108 5.855523 7.023753 6.090355 22 H 4.196104 7.067525 6.909130 8.114053 7.161491 23 H 2.805510 5.693258 5.759913 6.687167 5.839640 11 12 13 14 15 11 H 0.000000 12 H 1.773447 0.000000 13 H 2.444173 2.668804 0.000000 14 H 4.347626 3.834344 5.008994 0.000000 15 C 5.143811 5.838701 3.940221 5.547448 0.000000 16 H 4.732509 5.609989 3.451626 5.989175 1.067490 17 C 5.499531 6.196949 4.785013 5.085713 1.345749 18 H 5.521433 6.381432 5.270587 5.026439 2.244362 19 O 5.906116 6.254031 4.252981 5.910856 1.400779 20 O 6.445549 6.833813 5.561880 5.150628 2.261843 21 C 6.676850 6.863465 5.279200 5.670061 2.287346 22 H 7.714542 7.932916 6.222061 6.707287 3.000728 23 H 6.578499 6.482905 5.161641 5.141007 2.986570 16 17 18 19 20 16 H 0.000000 17 C 2.249198 0.000000 18 H 2.903296 1.068814 0.000000 19 O 2.057824 2.257301 3.318925 0.000000 20 O 3.323511 1.404682 2.070444 2.331814 0.000000 21 C 3.255151 2.287361 3.261538 1.455886 1.457161 22 H 3.903199 3.003885 3.915641 2.080745 2.084996 23 H 3.883074 2.988868 3.893768 2.077963 2.087550 21 22 23 21 C 0.000000 22 H 1.097188 0.000000 23 H 1.098259 1.864664 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 1.176616 0.885028 1.030987 2 6 0 2.114213 1.452179 0.251617 3 6 0 1.769194 -1.367629 0.298058 4 6 0 0.930585 -0.556596 0.963187 5 1 0 0.569821 1.457476 1.735053 6 1 0 0.044287 -0.922882 1.471103 7 6 0 2.903542 0.647071 -0.747138 8 1 0 2.403668 0.744722 -1.734773 9 1 0 3.918432 1.069529 -0.871448 10 6 0 3.006214 -0.843544 -0.374180 11 1 0 3.244709 -1.436973 -1.282180 12 1 0 3.861057 -0.997906 0.321706 13 1 0 1.617831 -2.441457 0.240403 14 1 0 2.328793 2.516689 0.277152 15 6 0 -1.857475 -0.942574 -0.855474 16 1 0 -1.466859 -1.874144 -1.200628 17 6 0 -1.968091 0.315177 -1.321162 18 1 0 -1.699865 0.836180 -2.215015 19 8 0 -2.391808 -1.037032 0.435939 20 8 0 -2.592175 1.141220 -0.371792 21 6 0 -2.863553 0.295721 0.783545 22 1 0 -3.949108 0.249167 0.935948 23 1 0 -2.268371 0.657096 1.632862 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0423003 0.5670967 0.5350783 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 348.4341080185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Lowest energy guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.013382 0.004837 -0.001118 Ang= 1.64 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985694 -0.166083 -0.019556 0.020986 Ang= -19.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.575609561803E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9984 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 0.001820888 0.002568816 -0.000431945 2 6 -0.001126750 -0.002157119 -0.000047137 3 6 -0.000248566 0.000822833 0.000008007 4 6 0.001214795 -0.000122987 -0.000343874 5 1 0.002064484 -0.000538988 -0.001690229 6 1 -0.001962394 -0.001436275 -0.000135037 7 6 -0.001710850 0.000375151 0.001823219 8 1 0.000177611 0.000590974 -0.000179402 9 1 -0.000054991 0.000063819 0.000117018 10 6 0.000949828 -0.000875054 -0.000469846 11 1 -0.001077224 0.000542743 0.001752913 12 1 -0.000005180 0.000312570 -0.000401295 13 1 -0.000024025 -0.000122309 -0.000047891 14 1 -0.000108928 -0.000079876 -0.000291203 15 6 0.000864791 0.001103340 -0.000997718 16 1 0.000452221 0.000205331 -0.000907776 17 6 0.000409959 -0.000111730 -0.000588874 18 1 -0.000471811 -0.000007281 0.000489566 19 8 -0.000706992 -0.002183847 0.001703692 20 8 0.000584953 -0.000429952 -0.000671252 21 6 -0.000804300 0.000460917 0.001772523 22 1 -0.000211730 0.000340136 -0.000262703 23 1 -0.000025787 0.000678788 -0.000200754 ------------------------------------------------------------------- Cartesian Forces: Max 0.002568816 RMS 0.000964890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003168561 RMS 0.000601379 Search for a local minimum. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 46 47 48 51 49 53 ITU= 0 -1 1 -1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 0 -1 1 0 0 -1 -1 1 1 1 ITU= 1 1 1 0 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00008 0.00049 0.00085 0.00305 0.00530 Eigenvalues --- 0.00568 0.00788 0.01022 0.01206 0.01561 Eigenvalues --- 0.01738 0.01802 0.01844 0.01882 0.02107 Eigenvalues --- 0.02313 0.02890 0.02905 0.03844 0.04749 Eigenvalues --- 0.04873 0.05122 0.05506 0.06056 0.06540 Eigenvalues --- 0.07029 0.07639 0.07944 0.09198 0.09768 Eigenvalues --- 0.11446 0.11944 0.13951 0.16038 0.16179 Eigenvalues --- 0.17545 0.19069 0.20451 0.21777 0.23262 Eigenvalues --- 0.27738 0.29813 0.30728 0.31474 0.32100 Eigenvalues --- 0.32585 0.32735 0.33628 0.33799 0.34169 Eigenvalues --- 0.34245 0.34459 0.35038 0.35324 0.36680 Eigenvalues --- 0.36894 0.37279 0.39451 0.44706 0.46797 Eigenvalues --- 0.60584 0.61625 0.85337 RFO step: Lambda=-3.27579534D-04 EMin= 7.52664382D-05 Quartic linear search produced a step of -0.04472. Maximum step size ( 0.261) exceeded in Quadratic search. -- Step size scaled by 0.816 Iteration 1 RMS(Cart)= 0.05835558 RMS(Int)= 0.00166507 Iteration 2 RMS(Cart)= 0.00187695 RMS(Int)= 0.00070501 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00070501 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54108 -0.00317 -0.00021 -0.00166 -0.00199 2.53909 R2 2.76663 0.00065 0.00003 -0.00030 -0.00058 2.76606 R3 2.06284 -0.00214 -0.00041 -0.00314 -0.00353 2.05931 R4 2.84638 -0.00254 -0.00031 -0.00284 -0.00324 2.84314 R5 2.05266 -0.00016 0.00002 -0.00031 -0.00029 2.05237 R6 2.53775 -0.00082 0.00000 0.00204 0.00309 2.54085 R7 2.83886 -0.00016 0.00006 0.00114 0.00258 2.84144 R8 2.05220 0.00013 0.00003 0.00006 0.00009 2.05229 R9 2.05074 0.00194 0.00024 0.00230 0.00360 2.05434 R10 5.57594 0.00062 0.00639 -0.08153 -0.07513 5.50080 R11 5.30164 -0.00017 -0.00413 0.02937 0.02640 5.32805 R12 2.09992 0.00016 0.00001 -0.00125 -0.00095 2.09898 R13 2.09063 -0.00002 0.00000 -0.00095 -0.00095 2.08968 R14 2.91016 -0.00007 0.00004 0.00175 0.00194 2.91210 R15 7.80939 -0.00021 -0.00438 0.15521 0.15110 7.96048 R16 2.09879 -0.00194 -0.00033 -0.00541 -0.00512 2.09366 R17 2.10333 -0.00035 -0.00007 0.00014 0.00006 2.10339 R18 8.94315 -0.00019 -0.00024 0.11770 0.11603 9.05917 R19 2.01726 0.00037 0.00004 0.00002 -0.00056 2.01670 R20 2.54310 -0.00025 -0.00003 -0.00151 -0.00155 2.54155 R21 2.64709 0.00271 0.00030 0.00440 0.00350 2.65059 R22 2.01977 -0.00053 -0.00005 -0.00040 -0.00060 2.01916 R23 2.65446 -0.00058 -0.00016 -0.00355 -0.00331 2.65116 R24 2.75123 0.00149 0.00019 0.00231 0.00175 2.75297 R25 2.75364 0.00012 0.00003 -0.00204 -0.00194 2.75169 R26 2.07339 0.00018 -0.00001 -0.00016 -0.00017 2.07322 R27 2.07541 -0.00032 -0.00008 -0.00245 -0.00224 2.07317 A1 2.10093 0.00093 0.00016 0.00094 0.00153 2.10246 A2 2.14151 -0.00095 -0.00021 -0.00124 -0.00111 2.14040 A3 2.04074 0.00002 0.00005 0.00031 -0.00042 2.04032 A4 2.12265 0.00030 0.00008 -0.00277 -0.00268 2.11997 A5 2.13822 -0.00004 -0.00003 0.00193 0.00190 2.14012 A6 2.02183 -0.00026 -0.00005 0.00078 0.00073 2.02256 A7 2.12369 -0.00036 0.00001 -0.00330 -0.00358 2.12011 A8 2.13700 0.00018 0.00001 0.00137 0.00153 2.13853 A9 2.02192 0.00017 -0.00002 0.00190 0.00203 2.02395 A10 2.10910 -0.00088 -0.00021 -0.00219 -0.00275 2.10635 A11 2.03525 0.00016 0.00023 -0.00129 -0.00330 2.03195 A12 2.13883 0.00072 -0.00002 0.00347 0.00605 2.14488 A13 1.94991 0.00061 -0.00330 0.06339 0.05959 2.00951 A14 2.10614 -0.00050 -0.00031 0.03146 0.02853 2.13467 A15 1.88244 -0.00006 0.00009 -0.00341 -0.00346 1.87898 A16 1.92957 -0.00003 -0.00005 0.00003 -0.00003 1.92955 A17 1.97331 -0.00006 -0.00005 -0.00450 -0.00461 1.96870 A18 1.85380 -0.00015 -0.00013 0.00329 0.00315 1.85695 A19 1.90741 0.00027 0.00011 0.00112 0.00162 1.90903 A20 1.91311 0.00003 0.00003 0.00385 0.00369 1.91680 A21 2.15545 -0.00028 0.00159 -0.03302 -0.03159 2.12386 A22 1.97268 0.00004 0.00004 -0.00505 -0.00532 1.96736 A23 1.93506 -0.00016 -0.00021 -0.00224 -0.00155 1.93351 A24 1.87997 0.00020 0.00019 0.00344 0.00373 1.88370 A25 1.91081 0.00001 -0.00003 0.00347 0.00299 1.91381 A26 1.91438 -0.00013 -0.00007 0.00146 0.00141 1.91578 A27 1.84639 0.00005 0.00008 -0.00078 -0.00095 1.84544 A28 1.39132 0.00002 0.00265 -0.06294 -0.06026 1.33106 A29 2.39470 -0.00059 -0.00029 -0.00437 -0.00363 2.39107 A30 1.95932 0.00047 0.00026 0.00363 0.00267 1.96199 A31 1.92911 0.00012 0.00003 0.00068 0.00087 1.92998 A32 1.86425 -0.00031 -0.00120 0.01574 0.01356 1.87781 A33 2.38089 0.00061 0.00020 0.00352 0.00348 2.38437 A34 1.93077 0.00010 0.00000 -0.00002 -0.00011 1.93066 A35 1.97150 -0.00072 -0.00020 -0.00350 -0.00336 1.96814 A36 1.71249 -0.00027 -0.00093 0.01041 0.00824 1.72073 A37 1.85666 -0.00092 -0.00012 -0.00283 -0.00276 1.85391 A38 1.85188 0.00086 0.00013 0.00213 0.00171 1.85358 A39 1.85617 -0.00016 -0.00004 0.00014 0.00036 1.85653 A40 1.89116 0.00019 0.00009 0.00402 0.00315 1.89431 A41 1.88626 -0.00013 0.00016 -0.00219 -0.00120 1.88506 A42 1.89549 -0.00021 -0.00014 -0.00047 0.00002 1.89551 A43 1.89790 -0.00011 -0.00019 -0.00403 -0.00494 1.89295 A44 2.02944 0.00037 0.00012 0.00240 0.00249 2.03192 A45 0.87871 0.00013 -0.00024 0.00549 0.00397 0.88268 A46 2.26180 -0.00022 0.00115 -0.02665 -0.02572 2.23608 A47 1.78937 -0.00033 0.00459 -0.09977 -0.09315 1.69622 D1 0.04034 -0.00014 -0.00030 -0.00233 -0.00277 0.03756 D2 -3.13612 -0.00008 -0.00026 -0.00422 -0.00448 -3.14061 D3 -3.10264 -0.00013 -0.00038 -0.00054 -0.00111 -3.10375 D4 0.00408 -0.00007 -0.00035 -0.00243 -0.00282 0.00126 D5 0.19285 0.00003 0.00021 0.01455 0.01491 0.20776 D6 -2.94573 -0.00010 0.00027 0.01533 0.01554 -2.93018 D7 -2.94744 0.00002 0.00029 0.01286 0.01334 -2.93410 D8 0.19717 -0.00011 0.00035 0.01365 0.01398 0.21115 D9 2.37869 0.00022 -0.00102 0.04325 0.04255 2.42124 D10 -0.76424 0.00023 -0.00110 0.04498 0.04416 -0.72008 D11 1.66691 0.00033 0.00039 -0.02364 -0.02296 1.64395 D12 -2.59641 0.00009 0.00027 -0.02163 -0.02119 -2.61759 D13 -0.44408 0.00007 0.00022 -0.01986 -0.01974 -0.46382 D14 -1.44201 0.00027 0.00035 -0.02189 -0.02139 -1.46340 D15 0.57786 0.00003 0.00023 -0.01988 -0.01961 0.55825 D16 2.73018 0.00001 0.00019 -0.01811 -0.01816 2.71202 D17 0.02582 0.00028 -0.00004 -0.00173 -0.00179 0.02403 D18 -3.11897 0.00042 -0.00009 -0.00257 -0.00248 -3.12146 D19 3.12947 0.00010 0.00001 -0.00244 -0.00246 3.12701 D20 -0.01533 0.00024 -0.00004 -0.00328 -0.00316 -0.01848 D21 -0.43073 -0.00008 -0.00001 -0.01987 -0.01985 -0.45059 D22 -2.58374 0.00000 0.00015 -0.01901 -0.01871 -2.60245 D23 1.68691 -0.00009 0.00006 -0.01885 -0.01888 1.66803 D24 2.74644 0.00008 -0.00006 -0.01921 -0.01922 2.72722 D25 0.59343 0.00017 0.00010 -0.01835 -0.01807 0.57536 D26 -1.41910 0.00008 0.00001 -0.01819 -0.01825 -1.43735 D27 0.57050 -0.00041 0.00390 -0.10604 -0.10175 0.46875 D28 -2.56802 -0.00054 0.00396 -0.10523 -0.10108 -2.66910 D29 0.68353 0.00019 0.00194 -0.06005 -0.05760 0.62593 D30 -0.56151 0.00036 -0.00437 0.07612 0.07140 -0.49011 D31 -0.62920 0.00085 -0.00294 0.08747 0.08486 -0.54435 D32 1.66754 0.00079 -0.00525 0.13942 0.13682 1.80436 D33 -0.66549 0.00000 0.00200 -0.02848 -0.02619 -0.69168 D34 -2.73451 0.00015 0.00208 -0.02853 -0.02606 -2.76057 D35 1.48618 0.00005 0.00206 -0.03546 -0.03301 1.45316 D36 0.60808 0.00011 -0.00007 0.02987 0.02987 0.63795 D37 2.77443 -0.00007 -0.00033 0.02596 0.02630 2.80073 D38 -1.49000 -0.00008 -0.00029 0.02781 0.02766 -1.46234 D39 -1.48869 0.00004 -0.00022 0.03634 0.03612 -1.45257 D40 0.67765 -0.00014 -0.00049 0.03243 0.03255 0.71020 D41 2.69641 -0.00015 -0.00044 0.03428 0.03391 2.73032 D42 2.76947 0.00005 -0.00015 0.02958 0.02931 2.79878 D43 -1.34737 -0.00013 -0.00041 0.02567 0.02574 -1.32163 D44 0.67139 -0.00013 -0.00037 0.02752 0.02710 0.69849 D45 -0.42773 0.00018 -0.00450 0.06700 0.06240 -0.36533 D46 0.52375 0.00006 0.00264 -0.05757 -0.05546 0.46829 D47 -1.66445 0.00012 0.00275 -0.05201 -0.04970 -1.71415 D48 2.55709 0.00024 0.00280 -0.05507 -0.05236 2.50473 D49 0.63627 -0.00025 -0.00378 0.03917 0.03487 0.67115 D50 1.22124 0.00047 0.00223 -0.02351 -0.02031 1.20093 D51 -1.90705 0.00046 0.00179 -0.01647 -0.01311 -1.92016 D52 -0.00060 0.00005 -0.00017 0.00451 0.00416 0.00356 D53 -3.13479 0.00014 -0.00032 0.00372 0.00323 -3.13156 D54 3.12785 0.00006 0.00026 -0.00244 -0.00294 3.12491 D55 -0.00635 0.00016 0.00011 -0.00322 -0.00386 -0.01021 D56 3.12636 -0.00016 0.00027 0.00110 0.00137 3.12773 D57 -0.00558 -0.00016 -0.00004 0.00625 0.00666 0.00107 D58 -1.20394 -0.00028 -0.00024 -0.00080 -0.00167 -1.20561 D59 1.93014 -0.00038 -0.00009 0.00001 -0.00072 1.92942 D60 0.01548 -0.00007 -0.00013 -0.00118 -0.00059 0.01489 D61 -3.12057 0.00000 -0.00024 -0.00179 -0.00131 -3.12188 D62 0.01469 0.00010 -0.00004 -0.00674 -0.00677 0.00792 D63 2.04959 -0.00013 -0.00018 -0.00523 -0.00500 2.04460 D64 -2.02059 0.00037 0.00013 -0.00106 -0.00063 -2.02122 D65 -0.01822 -0.00003 0.00010 0.00487 0.00456 -0.01366 D66 -2.05022 -0.00007 0.00008 0.00034 0.00069 -2.04954 D67 2.00926 -0.00032 0.00017 0.00040 0.00092 2.01018 D68 1.21844 -0.00026 0.00318 -0.05645 -0.05238 1.16606 D69 0.37459 -0.00023 -0.00012 0.01506 0.01686 0.39145 D70 -0.78959 0.00005 0.00324 -0.05337 -0.04962 -0.83922 D71 -1.63343 0.00008 -0.00005 0.01814 0.01961 -1.61382 D72 -2.93467 0.00015 0.00350 -0.05122 -0.04745 -2.98212 D73 2.50468 0.00018 0.00021 0.02029 0.02178 2.52646 Item Value Threshold Converged? Maximum Force 0.003169 0.000450 NO RMS Force 0.000601 0.000300 NO Maximum Displacement 0.307370 0.001800 NO RMS Displacement 0.058661 0.001200 NO Predicted change in Energy=-1.781928D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997365 0.671488 1.239604 2 6 0 2.017198 1.391597 0.742896 3 6 0 1.735452 -1.364630 0.113330 4 6 0 0.790370 -0.713593 0.813905 5 1 0 0.292032 1.074759 1.965832 6 1 0 -0.156901 -1.168713 1.092015 7 6 0 2.947095 0.824186 -0.294854 8 1 0 2.564896 1.128716 -1.292303 9 1 0 3.954935 1.268753 -0.197726 10 6 0 3.045443 -0.712414 -0.232261 11 1 0 3.436106 -1.100267 -1.193738 12 1 0 3.790688 -1.010810 0.538767 13 1 0 1.618966 -2.396058 -0.206102 14 1 0 2.203810 2.420958 1.034676 15 6 0 -1.772276 -0.814126 -1.133765 16 1 0 -1.308622 -1.664193 -1.582443 17 6 0 -1.887425 0.498946 -1.401012 18 1 0 -1.555932 1.167787 -2.165500 19 8 0 -2.423679 -1.131840 0.067112 20 8 0 -2.634603 1.142537 -0.403149 21 6 0 -2.985785 0.115520 0.567536 22 1 0 -4.078300 0.019296 0.595526 23 1 0 -2.492120 0.352684 1.518123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343627 0.000000 3 C 2.441116 2.841218 0.000000 4 C 1.463734 2.437616 1.344558 0.000000 5 H 1.089738 2.138260 3.386125 2.184829 0.000000 6 H 2.177259 3.376948 2.139441 1.087108 2.449135 7 C 2.485825 1.504523 2.534878 2.871510 3.496119 8 H 3.012767 2.123939 2.980026 3.313480 3.972942 9 H 3.342134 2.157472 3.457971 3.868793 4.258577 10 C 2.876837 2.536746 1.503627 2.485923 3.950553 11 H 3.873981 3.460237 2.161143 3.343660 4.959720 12 H 3.335259 2.993075 2.128422 3.027531 4.315867 13 H 3.447651 3.924986 1.086025 2.134871 4.304024 14 H 2.134982 1.086068 3.924145 3.445571 2.516784 15 C 3.938381 4.769401 3.763305 3.220355 4.175734 16 H 4.328618 5.079974 3.497395 3.324439 4.759643 17 C 3.914670 4.543044 4.346423 3.680584 4.051818 18 H 4.284901 4.612604 4.737026 4.233389 4.526757 19 O 4.041074 5.152263 4.165898 3.326071 3.981118 20 O 4.013941 4.797364 5.064585 4.081284 3.765880 21 C 4.077532 5.166136 4.968625 3.873948 3.690454 22 H 5.157768 6.249801 5.995622 4.928363 4.700163 23 H 3.515070 4.691936 4.774409 3.522444 2.910900 6 7 8 9 10 6 H 0.000000 7 C 3.940792 0.000000 8 H 4.286179 1.110730 0.000000 9 H 4.950946 1.105809 1.774801 0.000000 10 C 3.495271 1.541015 2.178158 2.180227 0.000000 11 H 4.258996 2.179597 2.395222 2.621732 1.107920 12 H 3.989295 2.184898 3.071311 2.401209 1.113065 13 H 2.518965 3.484505 3.807709 4.345994 2.206848 14 H 4.296741 2.206763 2.686095 2.431631 3.483029 15 C 2.772953 5.065600 4.755084 6.165671 4.902395 16 H 2.953758 5.095198 4.784209 6.182608 4.656904 17 C 3.462800 4.970107 4.497954 6.014455 5.212155 18 H 4.245930 4.888214 4.212507 5.852519 5.333406 19 O 2.487985 5.727327 5.643049 6.820535 5.493345 20 O 3.703566 5.591818 5.274995 6.593947 5.977706 21 C 3.150702 6.036969 5.941012 7.077370 6.140103 22 H 4.127377 7.127187 6.994766 8.168430 7.208907 23 H 2.819480 5.752762 5.837305 6.734080 5.904480 11 12 13 14 15 11 H 0.000000 12 H 1.770678 0.000000 13 H 2.440594 2.681440 0.000000 14 H 4.345505 3.813285 5.008514 0.000000 15 C 5.216582 5.812282 3.855333 5.565713 0.000000 16 H 4.793908 5.561422 3.316733 5.989570 1.067193 17 C 5.562413 6.187332 4.701451 5.134677 1.344930 18 H 5.568558 6.375397 5.159478 5.093841 2.244830 19 O 5.993983 6.233416 4.244511 5.913730 1.402631 20 O 6.519871 6.841672 5.536545 5.206912 2.259633 21 C 6.769115 6.869501 5.301912 5.697821 2.287197 22 H 7.805203 7.936329 6.239822 6.739861 3.000464 23 H 6.679006 6.503225 5.237324 5.153954 2.985319 16 17 18 19 20 16 H 0.000000 17 C 2.246575 0.000000 18 H 2.901936 1.068494 0.000000 19 O 2.061015 2.258853 3.320516 0.000000 20 O 3.320647 1.402931 2.066410 2.332043 0.000000 21 C 3.256173 2.286611 3.259023 1.456809 1.456133 22 H 3.904971 3.002692 3.912114 2.083772 2.084054 23 H 3.883551 2.984693 3.887148 2.076999 2.082176 21 22 23 21 C 0.000000 22 H 1.097101 0.000000 23 H 1.097072 1.865019 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 1.144713 0.897098 0.973710 2 6 0 2.130548 1.454188 0.250444 3 6 0 1.751198 -1.361496 0.273727 4 6 0 0.879658 -0.539660 0.884333 5 1 0 0.510122 1.474705 1.645419 6 1 0 -0.048031 -0.889099 1.330527 7 6 0 2.959794 0.640148 -0.705214 8 1 0 2.499591 0.730658 -1.712061 9 1 0 3.979416 1.059827 -0.789195 10 6 0 3.037786 -0.847411 -0.310485 11 1 0 3.339218 -1.450842 -1.189402 12 1 0 3.840615 -0.994444 0.446325 13 1 0 1.591131 -2.433251 0.201842 14 1 0 2.358105 2.515398 0.290385 15 6 0 -1.839975 -0.977366 -0.783808 16 1 0 -1.430020 -1.920986 -1.067389 17 6 0 -1.955710 0.247808 -1.326386 18 1 0 -1.679162 0.719915 -2.244164 19 8 0 -2.392520 -0.999943 0.505207 20 8 0 -2.605039 1.120965 -0.440844 21 6 0 -2.889641 0.345793 0.758502 22 1 0 -3.977299 0.296192 0.893297 23 1 0 -2.313441 0.769141 1.590570 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1015224 0.5659776 0.5315100 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 348.9784169635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.014056 0.003647 0.000310 Ang= 1.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.576795528500E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9984 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 0.001017918 0.002162573 -0.000004277 2 6 -0.000757482 -0.001042193 0.000106404 3 6 -0.001324497 0.001767694 0.001406690 4 6 0.002646383 -0.001464548 -0.001065917 5 1 0.001344358 -0.000211443 -0.000908709 6 1 -0.001068023 -0.001576083 -0.000344417 7 6 -0.001156675 -0.000563033 0.001487023 8 1 0.000501551 0.000446056 -0.000723949 9 1 0.000199953 -0.000207407 -0.000090714 10 6 -0.000000411 -0.000434958 0.000115025 11 1 -0.000637402 0.000383639 0.000549668 12 1 -0.000289854 0.000426271 -0.000332331 13 1 0.000011531 0.000193596 0.000027387 14 1 -0.000127987 0.000012288 -0.000110355 15 6 0.000897510 -0.000046086 -0.000775579 16 1 0.000290761 -0.000166215 -0.000829341 17 6 0.000308792 0.000327808 -0.001044557 18 1 -0.000205200 -0.000053070 0.000041288 19 8 -0.000743665 -0.001290567 0.000699889 20 8 -0.000123125 0.000690057 -0.000410809 21 6 -0.000596941 0.000025659 0.001848526 22 1 -0.000142099 0.000086875 -0.000290134 23 1 -0.000045396 0.000533085 0.000649189 ------------------------------------------------------------------- Cartesian Forces: Max 0.002646383 RMS 0.000841777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002793572 RMS 0.000474693 Search for a local minimum. Step number 54 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 53 54 DE= -1.19D-04 DEPred=-1.78D-04 R= 6.66D-01 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 4.3858D-01 1.1972D+00 Trust test= 6.66D-01 RLast= 3.99D-01 DXMaxT set to 4.39D-01 ITU= 1 0 -1 1 -1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 -1 1 0 0 -1 -1 1 1 ITU= 1 1 1 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00067 0.00218 0.00323 0.00535 Eigenvalues --- 0.00579 0.00768 0.01022 0.01215 0.01420 Eigenvalues --- 0.01701 0.01792 0.01843 0.01923 0.02060 Eigenvalues --- 0.02299 0.02850 0.02950 0.03756 0.04710 Eigenvalues --- 0.04847 0.05041 0.05439 0.06072 0.06476 Eigenvalues --- 0.06961 0.07633 0.07921 0.09194 0.09659 Eigenvalues --- 0.11215 0.11938 0.13844 0.16038 0.16171 Eigenvalues --- 0.17401 0.18591 0.20239 0.21623 0.23279 Eigenvalues --- 0.26893 0.28529 0.30339 0.31298 0.31801 Eigenvalues --- 0.32564 0.32608 0.33705 0.33789 0.34066 Eigenvalues --- 0.34231 0.34439 0.34878 0.35238 0.36556 Eigenvalues --- 0.36905 0.37355 0.39416 0.40727 0.47002 Eigenvalues --- 0.56500 0.61289 0.84224 Eigenvalue 1 is 8.73D-05 Eigenvector: R15 R18 R11 R10 D30 1 0.56804 0.48742 0.40976 0.20902 0.20139 D45 D32 D72 D70 D68 1 0.17774 0.15124 -0.13177 -0.12958 -0.12925 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 RFO step: Lambda=-6.23150729D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74893 0.25107 Iteration 1 RMS(Cart)= 0.06071229 RMS(Int)= 0.02797215 Iteration 2 RMS(Cart)= 0.03181759 RMS(Int)= 0.00161731 Iteration 3 RMS(Cart)= 0.00141393 RMS(Int)= 0.00083422 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00083422 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53909 -0.00177 0.00050 -0.00401 -0.00275 2.53634 R2 2.76606 0.00095 0.00014 0.00579 0.00573 2.77178 R3 2.05931 -0.00128 0.00089 -0.00613 -0.00502 2.05429 R4 2.84314 -0.00102 0.00081 -0.00979 -0.00875 2.83439 R5 2.05237 -0.00004 0.00007 0.00100 0.00107 2.05344 R6 2.54085 -0.00279 -0.00078 -0.00587 -0.00781 2.53303 R7 2.84144 -0.00061 -0.00065 -0.00180 -0.00345 2.83800 R8 2.05229 -0.00019 -0.00002 0.00073 0.00070 2.05299 R9 2.05434 0.00139 -0.00090 0.00595 0.00385 2.05818 R10 5.50080 0.00053 0.01886 0.25887 0.27870 5.77951 R11 5.32805 0.00033 -0.00663 0.42442 0.41648 5.74453 R12 2.09898 0.00068 0.00024 0.00345 0.00360 2.10258 R13 2.08968 0.00009 0.00024 0.00173 0.00197 2.09164 R14 2.91210 -0.00081 -0.00049 0.00206 0.00168 2.91378 R15 7.96048 0.00004 -0.03794 0.47522 0.43742 8.39790 R16 2.09366 -0.00059 0.00129 -0.00745 -0.00626 2.08741 R17 2.10339 -0.00054 -0.00002 -0.00188 -0.00189 2.10149 R18 9.05917 -0.00021 -0.02913 0.34903 0.32021 9.37938 R19 2.01670 0.00045 0.00014 0.00291 0.00337 2.02007 R20 2.54155 0.00060 0.00039 -0.00173 -0.00149 2.54006 R21 2.65059 0.00186 -0.00088 0.00736 0.00642 2.65701 R22 2.01916 -0.00014 0.00015 -0.00019 0.00001 2.01917 R23 2.65116 0.00069 0.00083 0.00031 0.00176 2.65292 R24 2.75297 0.00119 -0.00044 0.00660 0.00660 2.75957 R25 2.75169 0.00109 0.00049 0.00387 0.00445 2.75615 R26 2.07322 0.00013 0.00004 0.00042 0.00046 2.07368 R27 2.07317 0.00070 0.00056 0.00010 0.00084 2.07400 A1 2.10246 0.00031 -0.00038 0.00364 0.00310 2.10556 A2 2.14040 -0.00028 0.00028 -0.00771 -0.00709 2.13331 A3 2.04032 -0.00002 0.00010 0.00408 0.00398 2.04430 A4 2.11997 -0.00012 0.00067 0.00204 0.00204 2.12201 A5 2.14012 0.00004 -0.00048 -0.00015 -0.00028 2.13984 A6 2.02256 0.00009 -0.00018 -0.00195 -0.00183 2.02074 A7 2.12011 0.00018 0.00090 0.00396 0.00494 2.12505 A8 2.13853 -0.00009 -0.00038 -0.00141 -0.00183 2.13670 A9 2.02395 -0.00010 -0.00051 -0.00234 -0.00290 2.02105 A10 2.10635 -0.00035 0.00069 -0.00410 -0.00292 2.10343 A11 2.03195 0.00030 0.00083 0.00668 0.00775 2.03970 A12 2.14488 0.00004 -0.00152 -0.00261 -0.00487 2.14001 A13 2.00951 0.00027 -0.01496 0.04810 0.03128 2.04079 A14 2.13467 -0.00069 -0.00716 -0.00964 -0.01707 2.11760 A15 1.87898 0.00027 0.00087 -0.00730 -0.00801 1.87097 A16 1.92955 0.00013 0.00001 -0.00076 0.00006 1.92960 A17 1.96870 -0.00018 0.00116 0.00509 0.00623 1.97493 A18 1.85695 -0.00023 -0.00079 -0.00191 -0.00240 1.85455 A19 1.90903 0.00008 -0.00041 0.01006 0.01062 1.91965 A20 1.91680 -0.00006 -0.00093 -0.00540 -0.00681 1.90999 A21 2.12386 -0.00008 0.00793 -0.03398 -0.02894 2.09492 A22 1.96736 0.00019 0.00133 0.00437 0.00574 1.97311 A23 1.93351 0.00020 0.00039 -0.01091 -0.01146 1.92205 A24 1.88370 -0.00004 -0.00094 0.00565 0.00470 1.88840 A25 1.91381 -0.00037 -0.00075 0.00002 0.00024 1.91405 A26 1.91578 -0.00013 -0.00035 -0.00285 -0.00322 1.91256 A27 1.84544 0.00015 0.00024 0.00378 0.00396 1.84940 A28 1.33106 0.00050 0.01513 -0.00669 0.00764 1.33870 A29 2.39107 -0.00013 0.00091 -0.00992 -0.00981 2.38126 A30 1.96199 0.00020 -0.00067 0.00981 0.01006 1.97205 A31 1.92998 -0.00007 -0.00022 0.00021 -0.00015 1.92983 A32 1.87781 -0.00068 -0.00341 -0.01546 -0.01988 1.85793 A33 2.38437 0.00009 -0.00087 0.00037 -0.00101 2.38336 A34 1.93066 -0.00003 0.00003 0.00110 0.00136 1.93202 A35 1.96814 -0.00006 0.00084 -0.00151 -0.00042 1.96772 A36 1.72073 -0.00028 -0.00207 0.01647 0.01278 1.73352 A37 1.85391 -0.00002 0.00069 -0.00099 -0.00010 1.85380 A38 1.85358 0.00047 -0.00043 0.00226 0.00161 1.85519 A39 1.85653 -0.00035 -0.00009 -0.00249 -0.00267 1.85385 A40 1.89431 -0.00012 -0.00079 -0.00137 -0.00222 1.89209 A41 1.88506 0.00039 0.00030 0.00633 0.00604 1.89110 A42 1.89551 -0.00018 -0.00001 -0.00176 -0.00145 1.89406 A43 1.89295 0.00004 0.00124 -0.00895 -0.00784 1.88511 A44 2.03192 0.00017 -0.00062 0.00746 0.00730 2.03923 A45 0.88268 0.00023 -0.00100 -0.05340 -0.05121 0.83147 A46 2.23608 -0.00004 0.00646 0.00773 0.01030 2.24639 A47 1.69622 -0.00002 0.02339 -0.04635 -0.02335 1.67288 D1 0.03756 0.00001 0.00070 -0.00875 -0.00735 0.03021 D2 -3.14061 0.00010 0.00113 -0.01087 -0.00950 3.13307 D3 -3.10375 -0.00007 0.00028 -0.00415 -0.00262 -3.10638 D4 0.00126 0.00001 0.00071 -0.00627 -0.00478 -0.00351 D5 0.20776 -0.00006 -0.00374 -0.00111 -0.00539 0.20236 D6 -2.93018 -0.00005 -0.00390 0.00546 0.00117 -2.92901 D7 -2.93410 0.00002 -0.00335 -0.00545 -0.00989 -2.94399 D8 0.21115 0.00003 -0.00351 0.00112 -0.00333 0.20782 D9 2.42124 0.00005 -0.01068 -0.03845 -0.04954 2.37170 D10 -0.72008 -0.00003 -0.01109 -0.03400 -0.04497 -0.76506 D11 1.64395 0.00030 0.00576 0.03340 0.03916 1.68311 D12 -2.61759 0.00024 0.00532 0.02654 0.03180 -2.58579 D13 -0.46382 0.00013 0.00496 0.02262 0.02747 -0.43635 D14 -1.46340 0.00021 0.00537 0.03535 0.04115 -1.42225 D15 0.55825 0.00016 0.00492 0.02850 0.03379 0.59203 D16 2.71202 0.00005 0.00456 0.02458 0.02946 2.74148 D17 0.02403 0.00014 0.00045 -0.00426 -0.00395 0.02008 D18 -3.12146 0.00012 0.00062 -0.01125 -0.01087 -3.13233 D19 3.12701 0.00007 0.00062 0.00246 0.00322 3.13023 D20 -0.01848 0.00005 0.00079 -0.00453 -0.00370 -0.02218 D21 -0.45059 -0.00009 0.00498 0.01911 0.02459 -0.42600 D22 -2.60245 0.00011 0.00470 0.02409 0.02870 -2.57374 D23 1.66803 -0.00016 0.00474 0.02218 0.02747 1.69550 D24 2.72722 -0.00002 0.00483 0.01280 0.01786 2.74508 D25 0.57536 0.00017 0.00454 0.01778 0.02198 0.59734 D26 -1.43735 -0.00009 0.00458 0.01588 0.02075 -1.41660 D27 0.46875 -0.00030 0.02555 -0.01038 0.01550 0.48425 D28 -2.66910 -0.00028 0.02538 -0.00364 0.02220 -2.64690 D29 0.62593 0.00025 0.01446 0.01122 0.02615 0.65208 D30 -0.49011 -0.00007 -0.01793 0.17358 0.15860 -0.33152 D31 -0.54435 0.00053 -0.02131 0.01125 -0.01065 -0.55500 D32 1.80436 0.00034 -0.03435 0.10392 0.07066 1.87502 D33 -0.69168 -0.00003 0.00658 -0.09255 -0.08412 -0.77580 D34 -2.76057 -0.00019 0.00654 -0.08696 -0.07892 -2.83949 D35 1.45316 -0.00004 0.00829 -0.08479 -0.07509 1.37807 D36 0.63795 -0.00001 -0.00750 -0.02596 -0.03379 0.60416 D37 2.80073 0.00011 -0.00660 -0.03699 -0.04440 2.75633 D38 -1.46234 0.00001 -0.00695 -0.03405 -0.04133 -1.50367 D39 -1.45257 -0.00028 -0.00907 -0.02693 -0.03508 -1.48766 D40 0.71020 -0.00016 -0.00817 -0.03796 -0.04569 0.66451 D41 2.73032 -0.00026 -0.00851 -0.03501 -0.04262 2.68770 D42 2.79878 -0.00002 -0.00736 -0.02735 -0.03438 2.76440 D43 -1.32163 0.00010 -0.00646 -0.03837 -0.04498 -1.36661 D44 0.69849 0.00000 -0.00680 -0.03543 -0.04191 0.65657 D45 -0.36533 -0.00026 -0.01567 0.16516 0.15080 -0.21453 D46 0.46829 0.00010 0.01392 -0.05418 -0.03887 0.42942 D47 -1.71415 -0.00002 0.01248 -0.05212 -0.03837 -1.75252 D48 2.50473 0.00024 0.01315 -0.05088 -0.03690 2.46783 D49 0.67115 -0.00032 -0.00876 0.09255 0.08549 0.75664 D50 1.20093 0.00053 0.00510 -0.01954 -0.01454 1.18639 D51 -1.92016 0.00061 0.00329 -0.02665 -0.02306 -1.94322 D52 0.00356 0.00003 -0.00104 -0.01875 -0.01985 -0.01629 D53 -3.13156 0.00014 -0.00081 -0.01024 -0.01067 3.14095 D54 3.12491 -0.00005 0.00074 -0.01164 -0.01139 3.11352 D55 -0.01021 0.00007 0.00097 -0.00314 -0.00220 -0.01242 D56 3.12773 -0.00031 -0.00034 0.01362 0.01308 3.14081 D57 0.00107 -0.00025 -0.00167 0.00860 0.00696 0.00803 D58 -1.20561 -0.00042 0.00042 -0.03964 -0.03866 -1.24427 D59 1.92942 -0.00053 0.00018 -0.04827 -0.04797 1.88145 D60 0.01489 0.00015 0.00015 -0.00367 -0.00351 0.01139 D61 -3.12188 0.00024 0.00033 0.00266 0.00335 -3.11853 D62 0.00792 0.00033 0.00170 -0.01050 -0.00881 -0.00089 D63 2.04460 -0.00013 0.00125 -0.01454 -0.01298 2.03162 D64 -2.02122 0.00026 0.00016 -0.00195 -0.00129 -2.02251 D65 -0.01366 -0.00029 -0.00114 0.00872 0.00758 -0.00609 D66 -2.04954 0.00012 -0.00017 0.01250 0.01227 -2.03727 D67 2.01018 0.00001 -0.00023 0.01042 0.00940 2.01958 D68 1.16606 0.00002 0.01315 -0.10892 -0.09494 1.07111 D69 0.39145 -0.00032 -0.00423 0.01745 0.01300 0.40445 D70 -0.83922 0.00020 0.01246 -0.10469 -0.09089 -0.93010 D71 -1.61382 -0.00014 -0.00492 0.02168 0.01706 -1.59677 D72 -2.98212 0.00029 0.01191 -0.10049 -0.08784 -3.06996 D73 2.52646 -0.00005 -0.00547 0.02589 0.02010 2.54656 Item Value Threshold Converged? Maximum Force 0.002794 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.235074 0.001800 NO RMS Displacement 0.084988 0.001200 NO Predicted change in Energy=-1.582392D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.065624 0.651311 1.258912 2 6 0 2.087489 1.383944 0.789374 3 6 0 1.802481 -1.352804 0.081851 4 6 0 0.857846 -0.724935 0.796122 5 1 0 0.358241 1.041898 1.986097 6 1 0 -0.091822 -1.192406 1.052703 7 6 0 3.028801 0.845883 -0.247017 8 1 0 2.672557 1.210501 -1.236009 9 1 0 4.042518 1.267962 -0.107937 10 6 0 3.110287 -0.693863 -0.251095 11 1 0 3.473145 -1.044334 -1.233775 12 1 0 3.867045 -1.029015 0.491652 13 1 0 1.685542 -2.374810 -0.267560 14 1 0 2.266629 2.408450 1.104133 15 6 0 -1.887196 -0.867072 -1.099218 16 1 0 -1.433018 -1.741662 -1.513376 17 6 0 -1.994024 0.428942 -1.439299 18 1 0 -1.654078 1.051969 -2.238025 19 8 0 -2.536368 -1.112067 0.123674 20 8 0 -2.734051 1.134876 -0.477606 21 6 0 -3.096194 0.166985 0.551584 22 1 0 -4.189510 0.076127 0.575414 23 1 0 -2.603233 0.464701 1.485872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342171 0.000000 3 C 2.438218 2.841058 0.000000 4 C 1.466765 2.441195 1.340424 0.000000 5 H 1.087082 2.130596 3.383279 2.188000 0.000000 6 H 2.186664 3.384718 2.134635 1.089144 2.462904 7 C 2.481883 1.499894 2.538945 2.875526 3.486704 8 H 3.019860 2.115317 3.010702 3.341952 3.970699 9 H 3.333231 2.154242 3.452855 3.864077 4.243817 10 C 2.875806 2.538892 1.501803 2.484173 3.948626 11 H 3.858090 3.451045 2.148755 3.326002 4.941920 12 H 3.355614 3.012944 2.129602 3.039810 4.339787 13 H 3.445551 3.925162 1.086396 2.130396 4.302858 14 H 2.133988 1.086636 3.925243 3.449295 2.507442 15 C 4.072519 4.942871 3.904430 3.338828 4.266769 16 H 4.433409 5.240806 3.628280 3.408163 4.816962 17 C 4.085491 4.747395 4.461162 3.802854 4.200262 18 H 4.448131 4.824384 4.807552 4.321249 4.678967 19 O 4.168047 5.296535 4.345723 3.481774 4.060412 20 O 4.205575 4.991445 5.204005 4.240637 3.954839 21 C 4.249190 5.329926 5.150478 4.060758 3.841409 22 H 5.330520 6.415363 6.179758 5.115293 4.858475 23 H 3.680605 4.830424 4.968392 3.724253 3.058384 6 7 8 9 10 6 H 0.000000 7 C 3.947428 0.000000 8 H 4.319023 1.112637 0.000000 9 H 4.949067 1.106850 1.775568 0.000000 10 C 3.493127 1.541906 2.188211 2.176765 0.000000 11 H 4.237795 2.178085 2.392745 2.634086 1.104607 12 H 4.001763 2.182552 3.070350 2.380421 1.112063 13 H 2.510019 3.489646 3.842727 4.341728 2.203577 14 H 4.304776 2.201847 2.660099 2.433847 3.488947 15 C 2.821343 5.275176 5.012621 6.379852 5.071897 16 H 2.947075 5.311015 5.064380 6.404264 4.830409 17 C 3.529478 5.179203 4.735941 6.238294 5.359711 18 H 4.278639 5.092733 4.443977 6.085650 5.449311 19 O 2.616363 5.911183 5.863102 6.999995 5.674509 20 O 3.839200 5.774699 5.460065 6.787950 6.127959 21 C 3.335463 6.214035 6.128858 7.253160 6.317100 22 H 4.316020 7.305678 7.187213 8.345881 7.386680 23 H 3.039872 5.904914 5.983211 6.881240 6.083061 11 12 13 14 15 11 H 0.000000 12 H 1.769885 0.000000 13 H 2.428840 2.673298 0.000000 14 H 4.340877 3.840916 5.009868 0.000000 15 C 5.364959 5.972301 3.966029 5.730450 0.000000 16 H 4.963354 5.711276 3.417360 6.145093 1.068977 17 C 5.665926 6.340847 4.772127 5.342346 1.344143 18 H 5.629513 6.501110 5.174805 5.327476 2.243645 19 O 6.161291 6.414515 4.424037 6.035240 1.406028 20 O 6.621936 7.014012 5.647549 5.397285 2.260831 21 C 6.914552 7.065459 5.476926 5.838608 2.292618 22 H 7.952666 8.132432 6.421365 6.884839 2.999111 23 H 6.826129 6.714474 5.434237 5.257322 2.994832 16 17 18 19 20 16 H 0.000000 17 C 2.243153 0.000000 18 H 2.894539 1.068499 0.000000 19 O 2.072126 2.260914 3.322516 0.000000 20 O 3.322645 1.403864 2.066952 2.334388 0.000000 21 C 3.266978 2.290636 3.262639 1.460303 1.458490 22 H 3.907128 3.000618 3.911026 2.085366 2.085224 23 H 3.902938 2.988149 3.887568 2.084766 2.078820 21 22 23 21 C 0.000000 22 H 1.097344 0.000000 23 H 1.097515 1.869812 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 1.234661 0.913344 0.950332 2 6 0 2.224101 1.457470 0.224825 3 6 0 1.823978 -1.354784 0.277124 4 6 0 0.959650 -0.525639 0.878948 5 1 0 0.603170 1.506758 1.606705 6 1 0 0.028065 -0.871415 1.324843 7 6 0 3.057892 0.632497 -0.709999 8 1 0 2.621272 0.745612 -1.727117 9 1 0 4.087949 1.033325 -0.768617 10 6 0 3.109007 -0.858719 -0.321234 11 1 0 3.375237 -1.464561 -1.205674 12 1 0 3.922876 -1.023353 0.418493 13 1 0 1.656437 -2.426416 0.215532 14 1 0 2.450512 2.520019 0.247331 15 6 0 -1.946890 -1.034514 -0.683371 16 1 0 -1.548715 -2.004326 -0.892256 17 6 0 -2.058874 0.134075 -1.338029 18 1 0 -1.780170 0.516408 -2.296067 19 8 0 -2.488098 -0.930003 0.610107 20 8 0 -2.695716 1.093545 -0.535107 21 6 0 -2.982447 0.438303 0.735970 22 1 0 -4.070740 0.402447 0.871965 23 1 0 -2.401849 0.944966 1.517467 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1033195 0.5294511 0.4996609 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 345.7541054582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 0.022675 -0.003051 0.001812 Ang= 2.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.577143683410E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9984 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 -0.000817859 -0.000351879 -0.000177294 2 6 -0.000650037 0.000034635 0.001184678 3 6 0.000831461 -0.001003094 -0.000695503 4 6 -0.001319335 0.002340018 0.001670360 5 1 -0.000003507 -0.000427988 0.000086803 6 1 -0.000298496 -0.000152299 0.000085806 7 6 0.000606727 -0.000634347 -0.000822185 8 1 0.001091752 -0.000841023 -0.000499685 9 1 -0.000004449 -0.000019542 -0.000222799 10 6 -0.000236185 0.000923120 0.000187614 11 1 0.000784247 0.000106407 -0.001076333 12 1 -0.000173225 0.000119805 -0.000008009 13 1 0.000131012 -0.000102413 -0.000020693 14 1 -0.000137093 -0.000024899 0.000183431 15 6 0.000187167 -0.001018707 0.001092636 16 1 -0.000377313 0.000182955 0.000583973 17 6 -0.000231665 0.001401903 0.000111740 18 1 -0.000418000 0.000021226 -0.000101520 19 8 0.000008881 0.000631507 -0.000809957 20 8 -0.000038679 -0.000467107 -0.000484983 21 6 0.001208581 -0.000401443 -0.000704866 22 1 0.000221893 0.000090729 0.000030135 23 1 -0.000365877 -0.000407564 0.000406650 ------------------------------------------------------------------- Cartesian Forces: Max 0.002340018 RMS 0.000668126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002090691 RMS 0.000380254 Search for a local minimum. Step number 55 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 54 55 DE= -3.48D-05 DEPred=-1.58D-04 R= 2.20D-01 Trust test= 2.20D-01 RLast= 8.36D-01 DXMaxT set to 4.39D-01 ITU= 0 1 0 -1 1 -1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 0 -1 1 0 0 -1 -1 1 ITU= 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00072 0.00231 0.00329 0.00525 Eigenvalues --- 0.00592 0.00742 0.01025 0.01201 0.01400 Eigenvalues --- 0.01709 0.01791 0.01841 0.01910 0.02059 Eigenvalues --- 0.02372 0.02864 0.02979 0.03756 0.04694 Eigenvalues --- 0.04896 0.05128 0.05414 0.06158 0.06476 Eigenvalues --- 0.07077 0.07699 0.07940 0.09102 0.09628 Eigenvalues --- 0.11264 0.12004 0.13808 0.16043 0.16154 Eigenvalues --- 0.17406 0.18802 0.20216 0.21713 0.23278 Eigenvalues --- 0.27822 0.28563 0.30237 0.31291 0.31834 Eigenvalues --- 0.32429 0.32595 0.33272 0.33819 0.34063 Eigenvalues --- 0.34263 0.34550 0.34880 0.35290 0.36913 Eigenvalues --- 0.37032 0.37531 0.39637 0.42136 0.46850 Eigenvalues --- 0.56466 0.61621 0.86498 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 RFO step: Lambda=-4.04646245D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56022 0.29151 0.14827 Iteration 1 RMS(Cart)= 0.05251084 RMS(Int)= 0.00502442 Iteration 2 RMS(Cart)= 0.00534028 RMS(Int)= 0.00018582 Iteration 3 RMS(Cart)= 0.00000635 RMS(Int)= 0.00018576 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53634 0.00040 0.00151 -0.00162 -0.00014 2.53620 R2 2.77178 -0.00100 -0.00243 -0.00117 -0.00340 2.76839 R3 2.05429 -0.00010 0.00273 -0.00418 -0.00137 2.05291 R4 2.83439 0.00209 0.00433 0.00032 0.00468 2.83907 R5 2.05344 0.00001 -0.00043 -0.00001 -0.00044 2.05300 R6 2.53303 0.00206 0.00298 0.00100 0.00393 2.53696 R7 2.83800 0.00043 0.00113 0.00020 0.00120 2.83919 R8 2.05299 0.00009 -0.00032 0.00022 -0.00010 2.05289 R9 2.05818 0.00001 -0.00223 0.00289 0.00067 2.05886 R10 5.77951 -0.00015 -0.11143 -0.01099 -0.12249 5.65702 R11 5.74453 -0.00052 -0.18707 -0.03047 -0.21769 5.52684 R12 2.10258 -0.00007 -0.00144 -0.00035 -0.00191 2.10067 R13 2.09164 -0.00004 -0.00072 0.00003 -0.00069 2.09095 R14 2.91378 -0.00102 -0.00103 -0.00237 -0.00345 2.91033 R15 8.39790 0.00032 -0.21477 -0.03863 -0.25357 8.14433 R16 2.08741 0.00103 0.00351 -0.00170 0.00175 2.08916 R17 2.10149 -0.00016 0.00082 -0.00086 -0.00003 2.10146 R18 9.37938 0.00003 -0.15802 -0.05073 -0.20848 9.17090 R19 2.02007 -0.00048 -0.00140 0.00024 -0.00107 2.01900 R20 2.54006 0.00077 0.00088 0.00077 0.00173 2.54179 R21 2.65701 -0.00112 -0.00334 0.00295 -0.00019 2.65682 R22 2.01917 0.00000 0.00009 -0.00066 -0.00053 2.01864 R23 2.65292 -0.00061 -0.00029 -0.00191 -0.00236 2.65056 R24 2.75957 -0.00063 -0.00316 0.00075 -0.00236 2.75721 R25 2.75615 0.00010 -0.00167 -0.00049 -0.00221 2.75394 R26 2.07368 -0.00023 -0.00018 0.00036 0.00018 2.07386 R27 2.07400 -0.00006 -0.00004 -0.00026 -0.00036 2.07364 A1 2.10556 -0.00027 -0.00159 0.00089 -0.00081 2.10476 A2 2.13331 0.00031 0.00328 -0.00210 0.00108 2.13440 A3 2.04430 -0.00004 -0.00169 0.00123 -0.00027 2.04403 A4 2.12201 0.00033 -0.00050 0.00143 0.00103 2.12304 A5 2.13984 -0.00040 -0.00016 -0.00129 -0.00150 2.13834 A6 2.02074 0.00006 0.00069 -0.00009 0.00056 2.02129 A7 2.12505 0.00008 -0.00164 0.00052 -0.00106 2.12399 A8 2.13670 0.00008 0.00058 0.00004 0.00059 2.13729 A9 2.02105 -0.00016 0.00097 -0.00061 0.00033 2.02138 A10 2.10343 0.00001 0.00169 -0.00182 -0.00012 2.10331 A11 2.03970 0.00040 -0.00292 0.00540 0.00289 2.04259 A12 2.14001 -0.00041 0.00125 -0.00358 -0.00275 2.13726 A13 2.04079 -0.00019 -0.02259 -0.00755 -0.02995 2.01084 A14 2.11760 -0.00032 0.00328 -0.00442 -0.00079 2.11681 A15 1.87097 0.00049 0.00403 0.00551 0.00980 1.88077 A16 1.92960 0.00019 -0.00002 0.00000 -0.00013 1.92948 A17 1.97493 -0.00020 -0.00206 -0.00122 -0.00324 1.97169 A18 1.85455 -0.00015 0.00059 -0.00196 -0.00138 1.85317 A19 1.91965 -0.00026 -0.00491 -0.00251 -0.00772 1.91193 A20 1.90999 -0.00007 0.00245 0.00015 0.00274 1.91273 A21 2.09492 -0.00028 0.01741 -0.00203 0.01550 2.11042 A22 1.97311 0.00004 -0.00174 0.00111 -0.00057 1.97254 A23 1.92205 0.00029 0.00527 0.00194 0.00722 1.92927 A24 1.88840 -0.00014 -0.00262 -0.00027 -0.00297 1.88542 A25 1.91405 -0.00019 -0.00055 -0.00215 -0.00281 1.91124 A26 1.91256 -0.00004 0.00121 -0.00162 -0.00035 1.91222 A27 1.84940 0.00003 -0.00160 0.00099 -0.00056 1.84884 A28 1.33870 -0.00049 0.00557 0.00443 0.01025 1.34895 A29 2.38126 -0.00005 0.00485 -0.00088 0.00397 2.38523 A30 1.97205 -0.00006 -0.00482 0.00090 -0.00389 1.96816 A31 1.92983 0.00012 -0.00006 0.00003 -0.00005 1.92978 A32 1.85793 0.00024 0.00673 -0.00003 0.00684 1.86476 A33 2.38336 -0.00011 -0.00007 0.00294 0.00304 2.38640 A34 1.93202 -0.00031 -0.00058 -0.00058 -0.00119 1.93083 A35 1.96772 0.00042 0.00068 -0.00231 -0.00179 1.96593 A36 1.73352 -0.00003 -0.00684 -0.00761 -0.01412 1.71940 A37 1.85380 0.00015 0.00045 -0.00094 -0.00053 1.85327 A38 1.85519 -0.00002 -0.00096 0.00183 0.00101 1.85620 A39 1.85385 0.00006 0.00112 -0.00029 0.00081 1.85467 A40 1.89209 0.00004 0.00051 0.00134 0.00210 1.89420 A41 1.89110 -0.00006 -0.00248 0.00250 -0.00024 1.89086 A42 1.89406 -0.00020 0.00063 -0.00239 -0.00197 1.89209 A43 1.88511 0.00050 0.00418 0.00336 0.00780 1.89291 A44 2.03923 -0.00030 -0.00358 -0.00422 -0.00782 2.03141 A45 0.83147 -0.00002 0.02193 0.00524 0.02700 0.85846 A46 2.24639 -0.00044 -0.00072 -0.01188 -0.01200 2.23438 A47 1.67288 -0.00031 0.02408 -0.00100 0.02312 1.69599 D1 0.03021 0.00005 0.00364 -0.00110 0.00247 0.03268 D2 3.13307 0.00000 0.00484 0.00043 0.00523 3.13831 D3 -3.10638 -0.00003 0.00132 -0.00710 -0.00590 -3.11228 D4 -0.00351 -0.00008 0.00252 -0.00558 -0.00313 -0.00665 D5 0.20236 -0.00009 0.00016 -0.00082 -0.00068 0.20169 D6 -2.92901 -0.00005 -0.00282 -0.00095 -0.00376 -2.93278 D7 -2.94399 -0.00001 0.00237 0.00488 0.00727 -2.93672 D8 0.20782 0.00003 -0.00061 0.00475 0.00419 0.21201 D9 2.37170 -0.00005 0.01548 0.00627 0.02185 2.39354 D10 -0.76506 -0.00013 0.01323 0.00047 0.01376 -0.75130 D11 1.68311 -0.00023 -0.01382 0.00217 -0.01173 1.67138 D12 -2.58579 -0.00003 -0.01084 0.00295 -0.00791 -2.59370 D13 -0.43635 -0.00012 -0.00915 0.00227 -0.00678 -0.44312 D14 -1.42225 -0.00017 -0.01492 0.00078 -0.01428 -1.43653 D15 0.59203 0.00003 -0.01195 0.00155 -0.01045 0.58158 D16 2.74148 -0.00006 -0.01026 0.00087 -0.00932 2.73215 D17 0.02008 -0.00013 0.00200 0.00120 0.00330 0.02338 D18 -3.13233 -0.00016 0.00515 0.00139 0.00659 -3.12574 D19 3.13023 -0.00014 -0.00105 -0.00079 -0.00181 3.12842 D20 -0.02218 -0.00017 0.00210 -0.00059 0.00148 -0.02070 D21 -0.42600 -0.00003 -0.00787 -0.00033 -0.00830 -0.43430 D22 -2.57374 -0.00003 -0.00985 0.00023 -0.00964 -2.58339 D23 1.69550 -0.00015 -0.00928 -0.00185 -0.01118 1.68432 D24 2.74508 -0.00002 -0.00501 0.00152 -0.00352 2.74156 D25 0.59734 -0.00003 -0.00699 0.00208 -0.00486 0.59247 D26 -1.41660 -0.00015 -0.00642 0.00001 -0.00640 -1.42301 D27 0.48425 0.00013 0.00827 -0.00275 0.00525 0.48950 D28 -2.64690 0.00017 0.00522 -0.00290 0.00208 -2.64482 D29 0.65208 0.00014 -0.00296 -0.00034 -0.00364 0.64844 D30 -0.33152 0.00010 -0.08033 -0.02583 -0.10631 -0.43783 D31 -0.55500 -0.00003 -0.00790 0.00312 -0.00449 -0.55949 D32 1.87502 -0.00033 -0.05136 -0.01964 -0.07197 1.80305 D33 -0.77580 0.00050 0.04088 0.01823 0.05881 -0.71699 D34 -2.83949 0.00011 0.03857 0.01648 0.05477 -2.78472 D35 1.37807 0.00042 0.03792 0.01874 0.05635 1.43442 D36 0.60416 -0.00013 0.01043 -0.00189 0.00853 0.61269 D37 2.75633 0.00014 0.01563 -0.00019 0.01540 2.77173 D38 -1.50367 0.00005 0.01407 -0.00114 0.01294 -1.49073 D39 -1.48766 -0.00045 0.01007 -0.00635 0.00360 -1.48406 D40 0.66451 -0.00018 0.01527 -0.00465 0.01047 0.67498 D41 2.68770 -0.00026 0.01372 -0.00560 0.00801 2.69571 D42 2.76440 -0.00008 0.01077 -0.00263 0.00811 2.77251 D43 -1.36661 0.00019 0.01597 -0.00093 0.01498 -1.35163 D44 0.65657 0.00010 0.01441 -0.00188 0.01252 0.66909 D45 -0.21453 -0.00005 -0.07557 -0.03294 -0.10859 -0.32312 D46 0.42942 -0.00006 0.02532 0.01088 0.03629 0.46571 D47 -1.75252 -0.00019 0.02424 0.00962 0.03397 -1.71856 D48 2.46783 -0.00007 0.02399 0.01209 0.03613 2.50396 D49 0.75664 0.00050 -0.04277 -0.01913 -0.06212 0.69451 D50 1.18639 -0.00025 0.00940 0.01303 0.02231 1.20870 D51 -1.94322 -0.00061 0.01209 0.00636 0.01819 -1.92503 D52 -0.01629 -0.00007 0.00811 0.00059 0.00880 -0.00749 D53 3.14095 -0.00023 0.00421 -0.00326 0.00104 -3.14119 D54 3.11352 0.00029 0.00544 0.00716 0.01283 3.12636 D55 -0.01242 0.00012 0.00154 0.00330 0.00507 -0.00735 D56 3.14081 0.00014 -0.00596 0.00513 -0.00092 3.13989 D57 0.00803 -0.00013 -0.00405 0.00023 -0.00397 0.00406 D58 -1.24427 0.00031 0.01725 0.00558 0.02290 -1.22136 D59 1.88145 0.00047 0.02120 0.00951 0.03078 1.91223 D60 0.01139 -0.00007 0.00163 -0.00539 -0.00395 0.00744 D61 -3.11853 -0.00018 -0.00128 -0.00831 -0.00976 -3.12830 D62 -0.00089 0.00008 0.00488 -0.00345 0.00145 0.00056 D63 2.03162 -0.00010 0.00645 -0.00572 0.00061 2.03223 D64 -2.02251 -0.00050 0.00066 -0.00841 -0.00791 -2.03043 D65 -0.00609 -0.00002 -0.00401 0.00530 0.00139 -0.00469 D66 -2.03727 0.00001 -0.00550 0.00507 -0.00051 -2.03778 D67 2.01958 0.00018 -0.00427 0.00967 0.00533 2.02491 D68 1.07111 0.00015 0.04952 0.01492 0.06390 1.13502 D69 0.40445 0.00017 -0.00822 -0.00211 -0.01041 0.39404 D70 -0.93010 -0.00015 0.04733 0.01226 0.05903 -0.87107 D71 -1.59677 -0.00012 -0.01041 -0.00477 -0.01528 -1.61205 D72 -3.06996 -0.00007 0.04567 0.01570 0.06091 -3.00905 D73 2.54656 -0.00005 -0.01207 -0.00133 -0.01340 2.53316 Item Value Threshold Converged? Maximum Force 0.002091 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.167187 0.001800 NO RMS Displacement 0.055631 0.001200 NO Predicted change in Energy=-7.460387D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029168 0.662759 1.254982 2 6 0 2.041467 1.388871 0.755745 3 6 0 1.768108 -1.364539 0.119425 4 6 0 0.825762 -0.724249 0.829582 5 1 0 0.331830 1.064103 1.984920 6 1 0 -0.115978 -1.195057 1.109716 7 6 0 2.975113 0.831285 -0.280851 8 1 0 2.606663 1.155168 -1.278377 9 1 0 3.985531 1.268065 -0.168676 10 6 0 3.069387 -0.705376 -0.240431 11 1 0 3.436926 -1.078404 -1.214068 12 1 0 3.829838 -1.012134 0.510741 13 1 0 1.655572 -2.396139 -0.201944 14 1 0 2.219411 2.420329 1.046777 15 6 0 -1.819366 -0.826990 -1.134481 16 1 0 -1.364128 -1.683702 -1.582033 17 6 0 -1.932691 0.482368 -1.420699 18 1 0 -1.604402 1.140440 -2.195458 19 8 0 -2.468849 -1.125985 0.076060 20 8 0 -2.671671 1.142969 -0.428304 21 6 0 -3.030528 0.131568 0.557637 22 1 0 -4.123953 0.040031 0.578014 23 1 0 -2.544499 0.385204 1.508195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342098 0.000000 3 C 2.438332 2.839172 0.000000 4 C 1.464968 2.438989 1.342502 0.000000 5 H 1.086355 2.130541 3.382495 2.185630 0.000000 6 H 2.187222 3.384752 2.135224 1.089500 2.463801 7 C 2.484730 1.502374 2.537464 2.876187 3.489250 8 H 3.024709 2.124080 3.000991 3.338758 3.978978 9 H 3.336657 2.156046 3.454066 3.866520 4.246070 10 C 2.875856 2.536702 1.502437 2.485786 3.946829 11 H 3.863309 3.451798 2.155233 3.334683 4.946259 12 H 3.347076 3.003851 2.127921 3.034635 4.326664 13 H 3.445559 3.923313 1.086343 2.132568 4.302086 14 H 2.132857 1.086402 3.922866 3.446418 2.506476 15 C 4.005375 4.836220 3.838126 3.296180 4.234919 16 H 4.391172 5.148202 3.578788 3.395887 4.811429 17 C 3.995549 4.620886 4.413498 3.758823 4.130946 18 H 4.366853 4.697200 4.796607 4.305071 4.607645 19 O 4.101900 5.208591 4.243890 3.403476 4.035348 20 O 4.093930 4.865811 5.128279 4.159426 3.853686 21 C 4.153262 5.229263 5.045521 3.959464 3.769909 22 H 5.234570 6.313744 6.074496 5.014687 4.783525 23 H 3.593361 4.754431 4.856837 3.612487 2.993566 6 7 8 9 10 6 H 0.000000 7 C 3.948997 0.000000 8 H 4.317328 1.111627 0.000000 9 H 4.952134 1.106483 1.773544 0.000000 10 C 3.494171 1.540081 2.180154 2.176911 0.000000 11 H 4.246964 2.175104 2.383761 2.626733 1.105534 12 H 3.995209 2.180680 3.065012 2.384356 1.112046 13 H 2.510266 3.487647 3.830805 4.342374 2.204322 14 H 4.304534 2.204255 2.675245 2.433972 3.485598 15 C 2.841377 5.144472 4.851741 6.246508 4.971320 16 H 3.007019 5.181432 4.890661 6.271312 4.734244 17 C 3.537966 5.050499 4.591149 6.100019 5.274898 18 H 4.312092 4.973255 4.309794 5.947394 5.391983 19 O 2.570841 5.796121 5.727039 6.888425 5.563195 20 O 3.789913 5.657302 5.346362 6.663438 6.034188 21 C 3.249512 6.104129 6.016363 7.144526 6.208571 22 H 4.227531 7.194475 7.070425 8.235857 7.278023 23 H 2.924675 5.819432 5.906970 6.799458 5.980198 11 12 13 14 15 11 H 0.000000 12 H 1.770237 0.000000 13 H 2.435990 2.674103 0.000000 14 H 4.339918 3.829178 5.007552 0.000000 15 C 5.262904 5.886811 3.925181 5.622693 0.000000 16 H 4.853030 5.639857 3.395702 6.049417 1.068410 17 C 5.595668 6.258653 4.758865 5.204237 1.345058 18 H 5.594765 6.441123 5.206623 5.174143 2.245588 19 O 6.045236 6.314695 4.324514 5.958055 1.405928 20 O 6.547281 6.913458 5.594779 5.265947 2.259612 21 C 6.814025 6.955205 5.378271 5.748004 2.291071 22 H 7.850436 8.023364 6.320298 6.791452 2.999247 23 H 6.732779 6.601487 5.319872 5.200911 2.996492 16 17 18 19 20 16 H 0.000000 17 C 2.245251 0.000000 18 H 2.899966 1.068216 0.000000 19 O 2.068992 2.261537 3.323213 0.000000 20 O 3.321268 1.402616 2.064438 2.333167 0.000000 21 C 3.263476 2.289567 3.260551 1.459054 1.457323 22 H 3.905597 2.998690 3.905276 2.085886 2.082851 23 H 3.901686 2.993688 3.895024 2.083369 2.083364 21 22 23 21 C 0.000000 22 H 1.097439 0.000000 23 H 1.097322 1.865223 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 1.187041 0.895322 0.977964 2 6 0 2.162714 1.453441 0.244622 3 6 0 1.788832 -1.360833 0.275770 4 6 0 0.923947 -0.543572 0.897355 5 1 0 0.564007 1.475533 1.652761 6 1 0 0.003251 -0.904960 1.354223 7 6 0 2.991274 0.643561 -0.711783 8 1 0 2.540973 0.747740 -1.722768 9 1 0 4.014679 1.057621 -0.785953 10 6 0 3.063593 -0.846964 -0.331058 11 1 0 3.336982 -1.442543 -1.221422 12 1 0 3.882675 -1.004055 0.404519 13 1 0 1.631300 -2.433541 0.207780 14 1 0 2.382686 2.516823 0.277789 15 6 0 -1.886609 -0.990123 -0.765825 16 1 0 -1.487041 -1.941434 -1.043050 17 6 0 -2.003471 0.224456 -1.331796 18 1 0 -1.734612 0.679012 -2.260332 19 8 0 -2.430734 -0.985394 0.530531 20 8 0 -2.640404 1.117666 -0.457826 21 6 0 -2.926720 0.367707 0.758469 22 1 0 -4.015358 0.322629 0.889649 23 1 0 -2.354039 0.811035 1.582856 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0908892 0.5501955 0.5182616 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.4598223147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999817 -0.019069 0.001127 -0.001373 Ang= -2.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.577829642561E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9984 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 -0.000105308 -0.000103544 0.000102452 2 6 0.000306263 0.000232004 -0.000204326 3 6 -0.000188016 0.000103004 0.000238533 4 6 0.000291090 -0.000231385 -0.000012417 5 1 -0.000339445 -0.000034352 0.000186327 6 1 -0.000240618 0.000030186 -0.000163726 7 6 -0.000438949 0.000101299 0.000233966 8 1 0.000417842 0.000147992 -0.000317990 9 1 0.000083182 0.000011561 -0.000032657 10 6 -0.000038292 -0.000150684 0.000383761 11 1 0.000168638 -0.000244876 -0.000539656 12 1 0.000028849 -0.000045335 0.000013052 13 1 0.000024775 0.000059461 -0.000016419 14 1 -0.000028493 0.000073921 -0.000012400 15 6 -0.000131444 -0.000312658 0.000432982 16 1 -0.000051224 0.000174745 0.000245802 17 6 0.000057066 -0.000209385 -0.000049335 18 1 -0.000000926 -0.000072643 -0.000137039 19 8 0.000200609 0.000468323 -0.000707621 20 8 -0.000329252 0.000566678 0.000157791 21 6 0.000126932 -0.000470785 0.000247930 22 1 0.000040904 -0.000142369 -0.000146692 23 1 0.000145816 0.000048843 0.000097680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707621 RMS 0.000237388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000737645 RMS 0.000136768 Search for a local minimum. Step number 56 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 53 54 55 56 DE= -6.86D-05 DEPred=-7.46D-05 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 4.87D-01 DXNew= 7.3760D-01 1.4599D+00 Trust test= 9.19D-01 RLast= 4.87D-01 DXMaxT set to 7.38D-01 ITU= 1 0 1 0 -1 1 -1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 0 0 0 0 0 0 0 0 0 1 0 -1 1 0 0 -1 -1 ITU= 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00074 0.00207 0.00327 0.00496 Eigenvalues --- 0.00566 0.00791 0.01035 0.01209 0.01339 Eigenvalues --- 0.01713 0.01762 0.01839 0.01918 0.02063 Eigenvalues --- 0.02273 0.02858 0.02971 0.03780 0.04750 Eigenvalues --- 0.04897 0.05111 0.05300 0.05840 0.06500 Eigenvalues --- 0.07104 0.07680 0.07997 0.09054 0.09867 Eigenvalues --- 0.11414 0.11991 0.13585 0.16028 0.16152 Eigenvalues --- 0.17431 0.18894 0.20131 0.21687 0.23343 Eigenvalues --- 0.27471 0.29879 0.30066 0.31186 0.32022 Eigenvalues --- 0.32441 0.32611 0.33078 0.33773 0.34118 Eigenvalues --- 0.34250 0.34770 0.35010 0.35391 0.36869 Eigenvalues --- 0.36944 0.37693 0.40470 0.42261 0.47026 Eigenvalues --- 0.58201 0.62100 0.86689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 RFO step: Lambda=-7.22731040D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68170 0.13252 0.29240 -0.10662 Iteration 1 RMS(Cart)= 0.03640242 RMS(Int)= 0.00061370 Iteration 2 RMS(Cart)= 0.00077559 RMS(Int)= 0.00026141 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00026141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53620 0.00049 0.00034 0.00018 0.00050 2.53670 R2 2.76839 0.00011 -0.00004 0.00064 0.00068 2.76907 R3 2.05291 0.00033 0.00099 0.00003 0.00110 2.05401 R4 2.83907 0.00014 -0.00021 0.00142 0.00111 2.84018 R5 2.05300 0.00006 -0.00009 0.00005 -0.00004 2.05297 R6 2.53696 -0.00019 0.00053 -0.00048 0.00017 2.53714 R7 2.83919 0.00003 0.00053 0.00005 0.00081 2.84000 R8 2.05289 -0.00005 -0.00009 -0.00004 -0.00013 2.05276 R9 2.05886 0.00008 -0.00055 0.00270 0.00235 2.06121 R10 5.65702 -0.00008 -0.02080 0.01714 -0.00379 5.65323 R11 5.52684 -0.00007 -0.00527 0.12233 0.11717 5.64401 R12 2.10067 0.00021 -0.00016 0.00129 0.00126 2.10193 R13 2.09095 0.00008 -0.00025 0.00052 0.00028 2.09123 R14 2.91033 0.00035 0.00099 -0.00161 -0.00056 2.90977 R15 8.14433 0.00012 0.01556 0.16230 0.17811 8.32244 R16 2.08916 0.00058 0.00006 0.00319 0.00336 2.09251 R17 2.10146 0.00004 0.00037 -0.00061 -0.00024 2.10122 R18 9.17090 -0.00003 0.01924 0.08770 0.10655 9.27745 R19 2.01900 -0.00025 -0.00035 -0.00042 -0.00087 2.01813 R20 2.54179 -0.00003 -0.00044 0.00062 0.00014 2.54193 R21 2.65682 -0.00074 -0.00076 -0.00242 -0.00352 2.65330 R22 2.01864 0.00011 0.00010 0.00017 0.00027 2.01890 R23 2.65056 0.00042 0.00007 0.00227 0.00263 2.65319 R24 2.75721 -0.00027 -0.00029 -0.00132 -0.00175 2.75546 R25 2.75394 0.00026 -0.00033 0.00190 0.00166 2.75560 R26 2.07386 -0.00003 -0.00016 0.00030 0.00014 2.07400 R27 2.07364 0.00002 -0.00028 0.00108 0.00088 2.07452 A1 2.10476 -0.00011 -0.00016 -0.00009 -0.00018 2.10458 A2 2.13440 0.00023 0.00085 0.00092 0.00157 2.13596 A3 2.04403 -0.00012 -0.00070 -0.00084 -0.00140 2.04263 A4 2.12304 -0.00005 -0.00099 0.00086 -0.00012 2.12292 A5 2.13834 0.00001 0.00073 -0.00088 -0.00016 2.13818 A6 2.02129 0.00004 0.00024 0.00006 0.00029 2.02159 A7 2.12399 0.00013 -0.00096 0.00159 0.00066 2.12465 A8 2.13729 -0.00003 0.00032 -0.00026 0.00004 2.13733 A9 2.02138 -0.00010 0.00065 -0.00133 -0.00069 2.02068 A10 2.10331 0.00009 0.00029 -0.00047 -0.00027 2.10304 A11 2.04259 -0.00003 -0.00271 0.00232 -0.00066 2.04194 A12 2.13726 -0.00006 0.00243 -0.00187 0.00091 2.13816 A13 2.01084 0.00007 0.01007 0.02981 0.03996 2.05080 A14 2.11681 0.00012 0.00646 -0.00598 -0.00044 2.11637 A15 1.88077 0.00011 -0.00200 0.00260 0.00031 1.88108 A16 1.92948 0.00001 0.00003 0.00107 0.00116 1.93063 A17 1.97169 0.00000 -0.00062 0.00097 0.00044 1.97213 A18 1.85317 -0.00008 0.00122 -0.00193 -0.00062 1.85255 A19 1.91193 -0.00002 0.00066 -0.00029 0.00060 1.91253 A20 1.91273 -0.00001 0.00079 -0.00252 -0.00190 1.91083 A21 2.11042 -0.00019 -0.00292 -0.02265 -0.02592 2.08450 A22 1.97254 -0.00007 -0.00145 0.00114 -0.00037 1.97217 A23 1.92927 0.00001 -0.00034 0.00264 0.00232 1.93159 A24 1.88542 0.00000 0.00047 -0.00113 -0.00057 1.88486 A25 1.91124 0.00004 0.00117 -0.00229 -0.00113 1.91011 A26 1.91222 0.00005 0.00086 -0.00138 -0.00054 1.91168 A27 1.84884 -0.00002 -0.00066 0.00099 0.00031 1.84915 A28 1.34895 -0.00011 -0.01111 -0.01970 -0.03130 1.31765 A29 2.38523 0.00005 0.00017 0.00226 0.00265 2.38788 A30 1.96816 -0.00011 -0.00034 -0.00223 -0.00280 1.96536 A31 1.92978 0.00006 0.00014 0.00000 0.00016 1.92994 A32 1.86476 0.00020 0.00296 0.00051 0.00329 1.86805 A33 2.38640 -0.00016 -0.00041 -0.00243 -0.00303 2.38337 A34 1.93083 0.00000 0.00011 -0.00029 -0.00018 1.93065 A35 1.96593 0.00016 0.00029 0.00271 0.00321 1.96914 A36 1.71940 0.00012 0.00300 -0.00355 -0.00102 1.71838 A37 1.85327 0.00026 -0.00010 0.00169 0.00171 1.85498 A38 1.85620 -0.00034 -0.00044 -0.00100 -0.00162 1.85458 A39 1.85467 0.00002 0.00028 -0.00038 -0.00008 1.85459 A40 1.89420 -0.00008 0.00008 -0.00310 -0.00339 1.89081 A41 1.89086 0.00002 -0.00117 0.00320 0.00237 1.89323 A42 1.89209 -0.00007 0.00090 -0.00025 0.00100 1.89309 A43 1.89291 0.00001 -0.00155 0.00236 0.00039 1.89331 A44 2.03141 0.00011 0.00140 -0.00174 -0.00029 2.03112 A45 0.85846 0.00002 0.00135 -0.00993 -0.00903 0.84943 A46 2.23438 -0.00009 -0.00084 -0.01618 -0.01802 2.21637 A47 1.69599 -0.00004 -0.01295 -0.03915 -0.05160 1.64439 D1 0.03268 -0.00003 0.00029 -0.00056 -0.00024 0.03244 D2 3.13831 -0.00001 -0.00038 0.00068 0.00028 3.13859 D3 -3.11228 -0.00003 0.00225 -0.00379 -0.00150 -3.11378 D4 -0.00665 -0.00001 0.00158 -0.00254 -0.00098 -0.00762 D5 0.20169 0.00005 0.00281 -0.00225 0.00066 0.20235 D6 -2.93278 0.00007 0.00264 0.00059 0.00340 -2.92937 D7 -2.93672 0.00005 0.00094 0.00081 0.00185 -2.93487 D8 0.21201 0.00007 0.00078 0.00365 0.00459 0.21660 D9 2.39354 0.00002 0.00679 -0.00220 0.00464 2.39818 D10 -0.75130 0.00001 0.00868 -0.00531 0.00343 -0.74787 D11 1.67138 0.00007 -0.00599 0.00718 0.00119 1.67257 D12 -2.59370 0.00003 -0.00565 0.00693 0.00124 -2.59246 D13 -0.44312 0.00002 -0.00505 0.00515 -0.00005 -0.44318 D14 -1.43653 0.00005 -0.00538 0.00604 0.00071 -1.43583 D15 0.58158 0.00001 -0.00504 0.00578 0.00076 0.58234 D16 2.73215 0.00000 -0.00444 0.00400 -0.00054 2.73162 D17 0.02338 0.00000 -0.00051 -0.00044 -0.00110 0.02228 D18 -3.12574 -0.00003 -0.00034 -0.00342 -0.00400 -3.12974 D19 3.12842 0.00000 -0.00028 -0.00050 -0.00079 3.12763 D20 -0.02070 -0.00003 -0.00012 -0.00348 -0.00369 -0.02439 D21 -0.43430 -0.00003 -0.00404 0.00491 0.00097 -0.43333 D22 -2.58339 -0.00003 -0.00426 0.00509 0.00096 -2.58242 D23 1.68432 -0.00002 -0.00356 0.00312 -0.00033 1.68399 D24 2.74156 -0.00003 -0.00425 0.00496 0.00066 2.74222 D25 0.59247 -0.00003 -0.00446 0.00513 0.00066 0.59313 D26 -1.42301 -0.00002 -0.00376 0.00316 -0.00064 -1.42364 D27 0.48950 -0.00013 -0.01540 -0.02934 -0.04411 0.44538 D28 -2.64482 -0.00011 -0.01556 -0.02644 -0.04131 -2.68612 D29 0.64844 -0.00003 -0.00984 -0.00549 -0.01482 0.63363 D30 -0.43783 -0.00011 0.01199 0.05898 0.07095 -0.36687 D31 -0.55949 0.00005 0.01246 0.02294 0.03506 -0.52443 D32 1.80305 -0.00006 0.02437 0.04882 0.07427 1.87732 D33 -0.71699 -0.00001 -0.00588 -0.01761 -0.02327 -0.74026 D34 -2.78472 -0.00003 -0.00555 -0.01915 -0.02444 -2.80917 D35 1.43442 0.00004 -0.00751 -0.01495 -0.02216 1.41226 D36 0.61269 0.00001 0.00675 -0.00727 -0.00046 0.61222 D37 2.77173 0.00000 0.00615 -0.00475 0.00145 2.77318 D38 -1.49073 0.00002 0.00651 -0.00562 0.00087 -1.48986 D39 -1.48406 -0.00011 0.00922 -0.01100 -0.00156 -1.48562 D40 0.67498 -0.00013 0.00863 -0.00848 0.00035 0.67533 D41 2.69571 -0.00010 0.00898 -0.00935 -0.00022 2.69548 D42 2.77251 0.00000 0.00693 -0.00708 -0.00007 2.77244 D43 -1.35163 -0.00001 0.00633 -0.00455 0.00184 -1.34979 D44 0.66909 0.00002 0.00669 -0.00543 0.00127 0.67036 D45 -0.32312 0.00005 0.01320 0.04581 0.05914 -0.26399 D46 0.46571 -0.00004 -0.01024 -0.01908 -0.02942 0.43629 D47 -1.71856 0.00002 -0.00898 -0.02076 -0.02978 -1.74833 D48 2.50396 -0.00005 -0.01023 -0.01851 -0.02874 2.47522 D49 0.69451 0.00000 0.00761 0.03489 0.04250 0.73701 D50 1.20870 -0.00007 -0.00656 -0.00031 -0.00665 1.20205 D51 -1.92503 -0.00014 -0.00290 -0.00709 -0.00955 -1.93458 D52 -0.00749 -0.00001 0.00133 -0.00676 -0.00554 -0.01303 D53 -3.14119 -0.00005 0.00200 -0.00609 -0.00421 3.13778 D54 3.12636 0.00006 -0.00228 -0.00009 -0.00269 3.12367 D55 -0.00735 0.00002 -0.00162 0.00058 -0.00136 -0.00871 D56 3.13989 0.00002 -0.00199 0.00833 0.00640 -3.13690 D57 0.00406 -0.00003 0.00068 0.00334 0.00426 0.00832 D58 -1.22136 0.00009 -0.00029 -0.00442 -0.00472 -1.22608 D59 1.91223 0.00013 -0.00096 -0.00511 -0.00607 1.90616 D60 0.00744 0.00000 0.00185 -0.00426 -0.00213 0.00530 D61 -3.12830 -0.00003 0.00235 -0.00374 -0.00112 -3.12942 D62 0.00056 0.00003 0.00045 -0.00576 -0.00536 -0.00480 D63 2.03223 -0.00009 0.00168 -0.00777 -0.00590 2.02632 D64 -2.03043 0.00001 0.00269 -0.00987 -0.00694 -2.03737 D65 -0.00469 -0.00002 -0.00136 0.00610 0.00460 -0.00010 D66 -2.03778 0.00010 -0.00204 0.01002 0.00809 -2.02969 D67 2.02491 0.00001 -0.00335 0.01078 0.00751 2.03242 D68 1.13502 -0.00005 -0.00829 -0.04262 -0.05047 1.08455 D69 0.39404 -0.00011 0.00270 0.00078 0.00407 0.39811 D70 -0.87107 -0.00008 -0.00719 -0.04507 -0.05182 -0.92290 D71 -1.61205 -0.00014 0.00379 -0.00167 0.00272 -1.60933 D72 -3.00905 -0.00007 -0.00813 -0.04539 -0.05326 -3.06231 D73 2.53316 -0.00012 0.00285 -0.00200 0.00128 2.53445 Item Value Threshold Converged? Maximum Force 0.000738 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.150247 0.001800 NO RMS Displacement 0.036671 0.001200 NO Predicted change in Energy=-3.047013D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.027955 0.655646 1.232625 2 6 0 2.054984 1.383646 0.766618 3 6 0 1.779434 -1.357463 0.079735 4 6 0 0.825486 -0.723220 0.779934 5 1 0 0.317286 1.047655 1.955609 6 1 0 -0.127236 -1.191630 1.030209 7 6 0 3.007321 0.836829 -0.259506 8 1 0 2.662662 1.180151 -1.259774 9 1 0 4.018578 1.263817 -0.119253 10 6 0 3.092119 -0.700525 -0.242591 11 1 0 3.480070 -1.058976 -1.215803 12 1 0 3.834242 -1.023527 0.519830 13 1 0 1.668337 -2.383076 -0.260516 14 1 0 2.232884 2.408947 1.078606 15 6 0 -1.835288 -0.844494 -1.092653 16 1 0 -1.376566 -1.712999 -1.511921 17 6 0 -1.959860 0.454081 -1.420628 18 1 0 -1.635044 1.087539 -2.217255 19 8 0 -2.479490 -1.109578 0.126417 20 8 0 -2.704995 1.140275 -0.448439 21 6 0 -3.056439 0.154874 0.567348 22 1 0 -4.148631 0.048424 0.585235 23 1 0 -2.579098 0.444187 1.512643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342361 0.000000 3 C 2.438540 2.839262 0.000000 4 C 1.465330 2.439411 1.342594 0.000000 5 H 1.086935 2.132177 3.382509 2.185515 0.000000 6 H 2.188119 3.385795 2.136888 1.090745 2.463405 7 C 2.485391 1.502959 2.537263 2.876559 3.491055 8 H 3.026453 2.125311 3.002309 3.340425 3.982088 9 H 3.337854 2.157506 3.453183 3.866871 4.248687 10 C 2.876845 2.537306 1.502865 2.486705 3.948154 11 H 3.866212 3.453588 2.158629 3.338041 4.949642 12 H 3.347080 3.003522 2.127776 3.034873 4.326688 13 H 3.445778 3.923352 1.086276 2.132617 4.301914 14 H 2.132989 1.086383 3.922907 3.446802 2.508339 15 C 3.981896 4.853423 3.834560 3.255919 4.183982 16 H 4.350256 5.153298 3.552480 3.328858 4.744904 17 C 4.000928 4.665524 4.417590 3.739875 4.115423 18 H 4.379471 4.754733 4.786738 4.279742 4.607166 19 O 4.079447 5.214161 4.266388 3.391051 3.977632 20 O 4.122591 4.918637 5.160210 4.176818 3.862927 21 C 4.168410 5.260820 5.090245 3.985672 3.755842 22 H 5.252131 6.348272 6.113428 5.037378 4.777113 23 H 3.624080 4.786841 4.929094 3.672995 2.991560 6 7 8 9 10 6 H 0.000000 7 C 3.950121 0.000000 8 H 4.318899 1.112293 0.000000 9 H 4.953611 1.106630 1.773780 0.000000 10 C 3.496492 1.539784 2.180834 2.175357 0.000000 11 H 4.251450 2.175333 2.384069 2.624458 1.107309 12 H 3.997756 2.179928 3.065255 2.382090 1.111919 13 H 2.511891 3.487215 3.831943 4.340901 2.204190 14 H 4.305422 2.204960 2.676315 2.436163 3.486067 15 C 2.746723 5.193443 4.935450 6.297637 5.002267 16 H 2.880117 5.223852 4.974863 6.317321 4.754519 17 C 3.474691 5.115427 4.681961 6.171789 5.314451 18 H 4.244304 5.044521 4.404046 6.032921 5.426098 19 O 2.521244 5.834598 5.797078 6.922301 5.598779 20 O 3.777436 5.723490 5.428774 6.732760 6.085841 21 C 3.256922 6.157754 6.090786 7.194237 6.260390 22 H 4.231708 7.248643 7.146927 8.287146 7.326301 23 H 2.986681 5.873904 5.975280 6.845744 6.045983 11 12 13 14 15 11 H 0.000000 12 H 1.771756 0.000000 13 H 2.438892 2.673660 0.000000 14 H 4.341230 3.828636 5.007539 0.000000 15 C 5.321110 5.897095 3.916003 5.643515 0.000000 16 H 4.909415 5.635238 3.359532 6.060478 1.067948 17 C 5.650145 6.286520 4.749646 5.258020 1.345133 18 H 5.636917 6.470033 5.175550 5.250684 2.244455 19 O 6.109049 6.326563 4.356143 5.957613 1.404065 20 O 6.609129 6.955660 5.619195 5.322034 2.260688 21 C 6.883242 6.990878 5.426790 5.772276 2.290316 22 H 7.916259 8.054788 6.361179 6.821966 2.994021 23 H 6.813034 6.653630 5.401686 5.215730 3.000253 16 17 18 19 20 16 H 0.000000 17 C 2.246063 0.000000 18 H 2.899538 1.068358 0.000000 19 O 2.065117 2.260176 3.321628 0.000000 20 O 3.322182 1.404009 2.067918 2.333057 0.000000 21 C 3.261025 2.289991 3.262551 1.458125 1.458202 22 H 3.896795 2.996458 3.905359 2.082670 2.084396 23 H 3.904807 2.997938 3.900932 2.084641 2.084761 21 22 23 21 C 0.000000 22 H 1.097513 0.000000 23 H 1.097788 1.865516 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 1.180884 0.897821 0.950543 2 6 0 2.176446 1.457051 0.244815 3 6 0 1.801075 -1.357247 0.260244 4 6 0 0.919430 -0.541123 0.859581 5 1 0 0.539733 1.475651 1.611199 6 1 0 -0.016141 -0.902411 1.288418 7 6 0 3.030474 0.648214 -0.690762 8 1 0 2.608426 0.755409 -1.714276 9 1 0 4.056530 1.060237 -0.736334 10 6 0 3.092203 -0.842884 -0.311615 11 1 0 3.391320 -1.436311 -1.197339 12 1 0 3.890593 -1.001076 0.445954 13 1 0 1.645662 -2.429788 0.186091 14 1 0 2.396037 2.520192 0.286498 15 6 0 -1.890860 -1.010604 -0.716131 16 1 0 -1.482707 -1.969654 -0.948824 17 6 0 -2.022110 0.176063 -1.335788 18 1 0 -1.755458 0.589654 -2.284065 19 8 0 -2.434437 -0.954738 0.577238 20 8 0 -2.672034 1.099995 -0.502008 21 6 0 -2.952336 0.397955 0.744957 22 1 0 -4.040701 0.337569 0.872824 23 1 0 -2.392761 0.886992 1.552953 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1177496 0.5435391 0.5116769 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.1421740433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.008285 0.000760 -0.000683 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.577965910189E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9984 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 0.000008604 -0.000229426 0.000072848 2 6 0.000249659 -0.000111663 -0.000271707 3 6 -0.000065222 0.000173458 0.000070108 4 6 0.000216052 -0.000096279 -0.000133802 5 1 -0.000074312 -0.000022109 -0.000086855 6 1 0.000380103 0.000175494 0.000050650 7 6 -0.000612284 0.000441835 0.000160532 8 1 0.000453911 0.000027053 0.000038970 9 1 -0.000066918 0.000171954 0.000044544 10 6 -0.000144177 -0.000431566 -0.000026654 11 1 -0.000316255 -0.000117962 0.000291538 12 1 0.000095138 -0.000124389 -0.000013920 13 1 0.000010775 0.000049878 -0.000030151 14 1 -0.000004583 0.000041016 -0.000056821 15 6 -0.000083420 0.000182969 -0.000363617 16 1 0.000281814 0.000084124 -0.000154276 17 6 -0.000183504 0.000112839 0.000180597 18 1 -0.000209940 0.000087939 0.000105887 19 8 -0.000143711 -0.000342951 0.000473995 20 8 0.000191034 -0.000369651 -0.000255133 21 6 -0.000077207 0.000218863 0.000236261 22 1 -0.000050154 0.000156101 -0.000084476 23 1 0.000144600 -0.000077526 -0.000248520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612284 RMS 0.000210235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000511338 RMS 0.000120726 Search for a local minimum. Step number 57 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 55 56 57 DE= -1.36D-05 DEPred=-3.05D-05 R= 4.47D-01 Trust test= 4.47D-01 RLast= 3.12D-01 DXMaxT set to 7.38D-01 ITU= 0 1 0 1 0 -1 1 -1 1 1 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 0 0 0 0 0 0 0 0 0 1 0 -1 1 0 0 -1 ITU= -1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00018 0.00076 0.00235 0.00361 0.00487 Eigenvalues --- 0.00572 0.00783 0.01013 0.01213 0.01322 Eigenvalues --- 0.01692 0.01751 0.01840 0.01916 0.02071 Eigenvalues --- 0.02308 0.02862 0.02993 0.03805 0.04837 Eigenvalues --- 0.04931 0.05193 0.05228 0.06088 0.06484 Eigenvalues --- 0.07078 0.07674 0.08000 0.09066 0.09962 Eigenvalues --- 0.11563 0.12000 0.13750 0.16024 0.16153 Eigenvalues --- 0.17432 0.18881 0.20184 0.21660 0.23325 Eigenvalues --- 0.28905 0.30025 0.30193 0.31372 0.31964 Eigenvalues --- 0.32468 0.32646 0.33379 0.34100 0.34162 Eigenvalues --- 0.34313 0.34765 0.35009 0.35406 0.36908 Eigenvalues --- 0.37042 0.37729 0.40627 0.42557 0.47072 Eigenvalues --- 0.58066 0.62088 0.87170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-5.24064539D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.60235 0.42135 -0.05641 0.03212 0.00059 Iteration 1 RMS(Cart)= 0.02265656 RMS(Int)= 0.00018539 Iteration 2 RMS(Cart)= 0.00024018 RMS(Int)= 0.00005516 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53670 -0.00004 -0.00011 0.00019 0.00009 2.53678 R2 2.76907 -0.00018 -0.00054 -0.00039 -0.00094 2.76813 R3 2.05401 -0.00008 -0.00030 -0.00016 -0.00047 2.05354 R4 2.84018 -0.00049 -0.00004 -0.00007 -0.00009 2.84009 R5 2.05297 0.00002 -0.00003 0.00017 0.00014 2.05311 R6 2.53714 -0.00038 0.00028 -0.00001 0.00023 2.53736 R7 2.84000 -0.00033 -0.00018 -0.00054 -0.00078 2.83923 R8 2.05276 -0.00004 0.00002 0.00002 0.00004 2.05280 R9 2.06121 -0.00026 -0.00105 -0.00006 -0.00115 2.06006 R10 5.65323 -0.00008 -0.01047 -0.02621 -0.03665 5.61658 R11 5.64401 0.00010 -0.06539 -0.00734 -0.07277 5.57124 R12 2.10193 -0.00007 -0.00066 0.00004 -0.00067 2.10126 R13 2.09123 0.00001 -0.00019 0.00016 -0.00003 2.09120 R14 2.90977 0.00051 0.00009 0.00134 0.00141 2.91118 R15 8.32244 0.00021 -0.09123 -0.00271 -0.09401 8.22843 R16 2.09251 -0.00025 -0.00109 0.00050 -0.00061 2.09190 R17 2.10122 0.00009 0.00016 0.00002 0.00018 2.10140 R18 9.27745 -0.00014 -0.05785 -0.03480 -0.09255 9.18490 R19 2.01813 0.00007 0.00021 0.00000 0.00024 2.01837 R20 2.54193 -0.00006 0.00003 -0.00011 -0.00005 2.54188 R21 2.65330 0.00044 0.00118 -0.00020 0.00106 2.65436 R22 2.01890 -0.00006 -0.00012 -0.00012 -0.00023 2.01868 R23 2.65319 -0.00042 -0.00116 -0.00065 -0.00185 2.65134 R24 2.75546 0.00012 0.00042 0.00041 0.00086 2.75632 R25 2.75560 -0.00011 -0.00086 0.00034 -0.00053 2.75507 R26 2.07400 0.00003 -0.00007 -0.00042 -0.00049 2.07351 R27 2.07452 -0.00012 -0.00038 -0.00035 -0.00074 2.07378 A1 2.10458 0.00004 -0.00005 0.00002 -0.00005 2.10453 A2 2.13596 -0.00006 -0.00037 -0.00021 -0.00054 2.13542 A3 2.04263 0.00002 0.00042 0.00019 0.00059 2.04322 A4 2.12292 -0.00005 0.00001 0.00104 0.00104 2.12396 A5 2.13818 0.00006 0.00003 -0.00051 -0.00047 2.13771 A6 2.02159 -0.00001 -0.00004 -0.00049 -0.00053 2.02106 A7 2.12465 -0.00005 -0.00045 0.00077 0.00032 2.12497 A8 2.13733 0.00005 0.00006 -0.00010 -0.00004 2.13729 A9 2.02068 0.00000 0.00038 -0.00069 -0.00031 2.02037 A10 2.10304 0.00012 0.00020 0.00025 0.00047 2.10351 A11 2.04194 -0.00008 0.00008 0.00110 0.00124 2.04318 A12 2.13816 -0.00004 -0.00027 -0.00135 -0.00171 2.13646 A13 2.05080 0.00004 -0.01766 0.00297 -0.01475 2.03605 A14 2.11637 0.00008 0.00070 -0.00409 -0.00322 2.11315 A15 1.88108 0.00002 0.00037 0.00170 0.00212 1.88320 A16 1.93063 -0.00008 -0.00046 -0.00132 -0.00180 1.92883 A17 1.97213 -0.00005 -0.00045 0.00068 0.00023 1.97236 A18 1.85255 -0.00010 0.00029 -0.00104 -0.00074 1.85181 A19 1.91253 0.00008 -0.00077 -0.00011 -0.00096 1.91157 A20 1.91083 0.00012 0.00104 0.00001 0.00109 1.91192 A21 2.08450 -0.00006 0.01164 -0.00795 0.00362 2.08812 A22 1.97217 -0.00003 -0.00005 0.00107 0.00103 1.97321 A23 1.93159 -0.00002 -0.00038 -0.00048 -0.00087 1.93072 A24 1.88486 -0.00002 0.00000 -0.00043 -0.00045 1.88441 A25 1.91011 0.00002 0.00037 -0.00033 0.00003 1.91015 A26 1.91168 0.00009 0.00031 0.00017 0.00049 1.91217 A27 1.84915 -0.00004 -0.00026 -0.00007 -0.00032 1.84883 A28 1.31765 0.00012 0.01247 0.00186 0.01442 1.33207 A29 2.38788 0.00002 -0.00064 -0.00083 -0.00148 2.38641 A30 1.96536 -0.00003 0.00069 0.00078 0.00149 1.96685 A31 1.92994 0.00001 -0.00006 0.00005 -0.00002 1.92992 A32 1.86805 0.00001 -0.00050 0.00680 0.00633 1.87438 A33 2.38337 0.00002 0.00131 -0.00049 0.00088 2.38424 A34 1.93065 0.00003 0.00000 0.00024 0.00023 1.93088 A35 1.96914 -0.00005 -0.00130 0.00024 -0.00111 1.96802 A36 1.71838 -0.00001 -0.00035 0.00031 0.00002 1.71840 A37 1.85498 -0.00025 -0.00069 -0.00010 -0.00081 1.85417 A38 1.85458 0.00017 0.00061 -0.00001 0.00065 1.85523 A39 1.85459 0.00004 0.00014 -0.00017 -0.00005 1.85454 A40 1.89081 0.00000 0.00147 0.00025 0.00180 1.89261 A41 1.89323 0.00001 -0.00115 -0.00061 -0.00183 1.89140 A42 1.89309 -0.00004 -0.00040 -0.00143 -0.00190 1.89119 A43 1.89331 -0.00009 0.00029 -0.00048 -0.00009 1.89322 A44 2.03112 0.00009 -0.00031 0.00225 0.00192 2.03304 A45 0.84943 -0.00009 0.00590 0.00305 0.00909 0.85852 A46 2.21637 0.00015 0.00656 -0.00172 0.00498 2.22135 A47 1.64439 0.00019 0.02189 0.00038 0.02225 1.66663 D1 0.03244 0.00002 0.00040 -0.00168 -0.00129 0.03114 D2 3.13859 0.00001 0.00032 -0.00022 0.00009 3.13868 D3 -3.11378 0.00005 0.00054 -0.00231 -0.00176 -3.11553 D4 -0.00762 0.00004 0.00047 -0.00085 -0.00037 -0.00799 D5 0.20235 0.00001 -0.00011 -0.00124 -0.00138 0.20097 D6 -2.92937 0.00002 -0.00149 -0.00066 -0.00218 -2.93155 D7 -2.93487 -0.00002 -0.00025 -0.00064 -0.00094 -2.93580 D8 0.21660 -0.00001 -0.00163 -0.00006 -0.00174 0.21486 D9 2.39818 -0.00008 0.00027 0.00167 0.00189 2.40007 D10 -0.74787 -0.00005 0.00041 0.00105 0.00144 -0.74643 D11 1.67257 0.00013 -0.00202 0.00740 0.00534 1.67791 D12 -2.59246 -0.00003 -0.00171 0.00642 0.00470 -2.58776 D13 -0.44318 0.00003 -0.00103 0.00593 0.00494 -0.43824 D14 -1.43583 0.00013 -0.00195 0.00603 0.00405 -1.43178 D15 0.58234 -0.00002 -0.00164 0.00505 0.00341 0.58574 D16 2.73162 0.00004 -0.00096 0.00456 0.00364 2.73526 D17 0.02228 0.00007 0.00064 -0.00035 0.00033 0.02261 D18 -3.12974 0.00006 0.00210 -0.00095 0.00119 -3.12855 D19 3.12763 0.00005 0.00017 -0.00087 -0.00068 3.12695 D20 -0.02439 0.00004 0.00163 -0.00146 0.00018 -0.02421 D21 -0.43333 -0.00003 -0.00137 0.00450 0.00311 -0.43022 D22 -2.58242 -0.00002 -0.00154 0.00451 0.00297 -2.57945 D23 1.68399 0.00005 -0.00102 0.00511 0.00408 1.68807 D24 2.74222 -0.00002 -0.00092 0.00497 0.00406 2.74628 D25 0.59313 -0.00001 -0.00108 0.00499 0.00392 0.59705 D26 -1.42364 0.00006 -0.00057 0.00558 0.00502 -1.41862 D27 0.44538 0.00005 0.01722 -0.00577 0.01130 0.45669 D28 -2.68612 0.00006 0.01581 -0.00519 0.01047 -2.67565 D29 0.63363 0.00001 0.00498 -0.00177 0.00311 0.63674 D30 -0.36687 0.00000 -0.03596 -0.00961 -0.04555 -0.41242 D31 -0.52443 -0.00007 -0.01375 0.00451 -0.00920 -0.53363 D32 1.87732 0.00002 -0.03363 -0.00129 -0.03513 1.84219 D33 -0.74026 0.00000 0.01341 0.00738 0.02074 -0.71952 D34 -2.80917 0.00014 0.01361 0.00861 0.02216 -2.78701 D35 1.41226 0.00001 0.01262 0.00923 0.02178 1.43404 D36 0.61222 0.00003 0.00147 -0.00706 -0.00560 0.60662 D37 2.77318 0.00000 0.00123 -0.00717 -0.00597 2.76720 D38 -1.48986 0.00001 0.00129 -0.00734 -0.00606 -1.49592 D39 -1.48562 -0.00003 0.00183 -0.00959 -0.00778 -1.49340 D40 0.67533 -0.00006 0.00159 -0.00970 -0.00815 0.66718 D41 2.69548 -0.00004 0.00165 -0.00987 -0.00823 2.68725 D42 2.77244 -0.00002 0.00133 -0.00829 -0.00696 2.76548 D43 -1.34979 -0.00005 0.00108 -0.00840 -0.00734 -1.35713 D44 0.67036 -0.00003 0.00115 -0.00857 -0.00742 0.66294 D45 -0.26399 -0.00017 -0.03106 -0.01154 -0.04256 -0.30655 D46 0.43629 0.00007 0.01386 0.00538 0.01927 0.45556 D47 -1.74833 0.00011 0.01393 0.00457 0.01854 -1.72979 D48 2.47522 0.00001 0.01352 0.00458 0.01812 2.49334 D49 0.73701 -0.00024 -0.02119 -0.00527 -0.02653 0.71049 D50 1.20205 0.00011 0.00366 0.00224 0.00585 1.20790 D51 -1.93458 0.00024 0.00499 0.00313 0.00804 -1.92654 D52 -0.01303 0.00005 0.00306 -0.00095 0.00214 -0.01089 D53 3.13778 0.00009 0.00205 0.00061 0.00270 3.14048 D54 3.12367 -0.00008 0.00175 -0.00183 -0.00001 3.12366 D55 -0.00871 -0.00004 0.00074 -0.00027 0.00055 -0.00816 D56 -3.13690 -0.00008 -0.00299 -0.00169 -0.00471 3.14157 D57 0.00832 0.00001 -0.00202 -0.00103 -0.00311 0.00521 D58 -1.22608 -0.00001 0.00368 0.00901 0.01276 -1.21332 D59 1.90616 -0.00005 0.00471 0.00743 0.01219 1.91835 D60 0.00530 0.00005 0.00087 0.00145 0.00225 0.00755 D61 -3.12942 0.00007 0.00010 0.00262 0.00266 -3.12676 D62 -0.00480 0.00002 0.00246 0.00186 0.00433 -0.00047 D63 2.02632 -0.00001 0.00279 0.00023 0.00298 2.02930 D64 -2.03737 0.00010 0.00262 0.00280 0.00535 -2.03201 D65 -0.00010 -0.00004 -0.00205 -0.00201 -0.00402 -0.00412 D66 -2.02969 -0.00004 -0.00363 -0.00151 -0.00516 -2.03485 D67 2.03242 -0.00006 -0.00317 -0.00304 -0.00622 2.02620 D68 1.08455 0.00004 0.02472 0.00013 0.02475 1.10930 D69 0.39811 0.00009 -0.00230 -0.00621 -0.00862 0.38949 D70 -0.92290 0.00005 0.02501 0.00091 0.02582 -0.89708 D71 -1.60933 0.00010 -0.00201 -0.00544 -0.00756 -1.61689 D72 -3.06231 0.00011 0.02552 0.00158 0.02703 -3.03527 D73 2.53445 0.00016 -0.00150 -0.00477 -0.00634 2.52810 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.074394 0.001800 NO RMS Displacement 0.022612 0.001200 NO Predicted change in Energy=-1.492229D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.018216 0.658951 1.235180 2 6 0 2.037857 1.386239 0.752021 3 6 0 1.771660 -1.364808 0.102405 4 6 0 0.820212 -0.726439 0.802488 5 1 0 0.311337 1.057016 1.958195 6 1 0 -0.126295 -1.198224 1.066949 7 6 0 2.987489 0.831738 -0.272413 8 1 0 2.639472 1.162415 -1.275380 9 1 0 3.997184 1.264771 -0.139754 10 6 0 3.077772 -0.705798 -0.239861 11 1 0 3.456747 -1.073348 -1.212847 12 1 0 3.828876 -1.018654 0.518122 13 1 0 1.663558 -2.395677 -0.222657 14 1 0 2.212002 2.416588 1.049413 15 6 0 -1.815609 -0.827292 -1.111740 16 1 0 -1.353315 -1.685986 -1.547305 17 6 0 -1.940955 0.477214 -1.414825 18 1 0 -1.615818 1.126907 -2.197971 19 8 0 -2.462013 -1.116592 0.101293 20 8 0 -2.687423 1.143717 -0.431439 21 6 0 -3.037173 0.140367 0.566807 22 1 0 -4.129376 0.036705 0.584647 23 1 0 -2.555690 0.410774 1.515142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342407 0.000000 3 C 2.438536 2.839211 0.000000 4 C 1.464833 2.438979 1.342715 0.000000 5 H 1.086685 2.131693 3.382562 2.185252 0.000000 6 H 2.187991 3.385584 2.135493 1.090135 2.464132 7 C 2.486106 1.502909 2.538413 2.877572 3.491153 8 H 3.030653 2.126592 3.006367 3.345895 3.985891 9 H 3.336422 2.156150 3.453445 3.865992 4.246177 10 C 2.877508 2.538085 1.502454 2.486663 3.948686 11 H 3.865246 3.453046 2.157395 3.336651 4.948491 12 H 3.350872 3.007652 2.127154 3.036168 4.330739 13 H 3.445650 3.923390 1.086298 2.132723 4.301825 14 H 2.132820 1.086457 3.922968 3.446255 2.507359 15 C 3.968314 4.818975 3.825123 3.259139 4.183183 16 H 4.343399 5.121085 3.548262 3.341627 4.752226 17 C 3.976462 4.620875 4.413450 3.740227 4.097103 18 H 4.352430 4.703089 4.793264 4.286244 4.581761 19 O 4.068199 5.190032 4.240943 3.378889 3.982979 20 O 4.091990 4.877260 5.144036 4.162158 3.835418 21 C 4.142685 5.228999 5.060247 3.960595 3.740150 22 H 5.225714 6.315379 6.084326 5.012810 4.758950 23 H 3.593436 4.757579 4.886152 3.632884 2.972166 6 7 8 9 10 6 H 0.000000 7 C 3.950985 0.000000 8 H 4.325342 1.111938 0.000000 9 H 4.952328 1.106617 1.772993 0.000000 10 C 3.495179 1.540529 2.180511 2.176806 0.000000 11 H 4.248677 2.175770 2.381278 2.628765 1.106986 12 H 3.997104 2.181016 3.064049 2.382259 1.112014 13 H 2.510090 3.488765 3.836750 4.341839 2.203630 14 H 4.305207 2.204621 2.675882 2.434682 3.487274 15 C 2.781736 5.150398 4.881952 6.253802 4.971932 16 H 2.928790 5.177534 4.912197 6.270248 4.722786 17 C 3.501326 5.071523 4.633493 6.124340 5.288447 18 H 4.276051 4.998533 4.354300 5.980055 5.405811 19 O 2.528781 5.799371 5.754498 6.888411 5.565460 20 O 3.780109 5.685705 5.393366 6.692063 6.057630 21 C 3.242711 6.121996 6.054959 7.158610 6.225693 22 H 4.216909 7.212239 7.109446 8.250690 7.292057 23 H 2.948171 5.839469 5.944887 6.812353 6.005220 11 12 13 14 15 11 H 0.000000 12 H 1.771363 0.000000 13 H 2.438146 2.670871 0.000000 14 H 4.341298 3.833725 5.007679 0.000000 15 C 5.279062 5.878204 3.918533 5.604907 0.000000 16 H 4.860440 5.618400 3.370441 6.023748 1.068076 17 C 5.619628 6.266167 4.761017 5.203911 1.345105 18 H 5.616271 6.451766 5.202381 5.182758 2.244706 19 O 6.063048 6.305444 4.331435 5.935377 1.404628 20 O 6.578510 6.931066 5.612658 5.274229 2.260032 21 C 6.841876 6.963357 5.399226 5.741770 2.290438 22 H 7.874799 8.028199 6.334532 6.789177 2.996288 23 H 6.767122 6.618157 5.357067 5.193369 2.996838 16 17 18 19 20 16 H 0.000000 17 C 2.245508 0.000000 18 H 2.899076 1.068238 0.000000 19 O 2.066711 2.260604 3.322039 0.000000 20 O 3.321478 1.403028 2.066218 2.333154 0.000000 21 C 3.261965 2.289547 3.261520 1.458581 1.457920 22 H 3.901204 2.996852 3.905058 2.084184 2.082579 23 H 3.901370 2.994498 3.896590 2.083409 2.084163 21 22 23 21 C 0.000000 22 H 1.097256 0.000000 23 H 1.097399 1.866075 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 1.169255 0.886813 0.967499 2 6 0 2.154497 1.455185 0.254542 3 6 0 1.795248 -1.361202 0.259673 4 6 0 0.915683 -0.552782 0.872622 5 1 0 0.531891 1.458118 1.637024 6 1 0 -0.011605 -0.923004 1.310194 7 6 0 3.005960 0.656679 -0.692102 8 1 0 2.578937 0.768061 -1.712715 9 1 0 4.029301 1.075076 -0.740249 10 6 0 3.076873 -0.837520 -0.323903 11 1 0 3.366798 -1.423757 -1.217038 12 1 0 3.884989 -0.999013 0.422717 13 1 0 1.645391 -2.434374 0.182952 14 1 0 2.367801 2.519558 0.299254 15 6 0 -1.874013 -0.989073 -0.755025 16 1 0 -1.462505 -1.937595 -1.022896 17 6 0 -2.006084 0.219210 -1.331148 18 1 0 -1.739295 0.668195 -2.263011 19 8 0 -2.419349 -0.981045 0.539395 20 8 0 -2.657025 1.111128 -0.465557 21 6 0 -2.935124 0.365950 0.756286 22 1 0 -4.023247 0.304604 0.883550 23 1 0 -2.371237 0.823901 1.578841 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1078078 0.5496454 0.5171997 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.5688584106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.009643 0.000074 -0.000626 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578141124801E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9984 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 0.000210818 -0.000003932 0.000014938 2 6 0.000229974 -0.000088861 -0.000294482 3 6 -0.000215192 0.000252666 0.000216222 4 6 0.000435115 -0.000473786 -0.000303026 5 1 -0.000205037 0.000017591 -0.000014032 6 1 0.000019833 0.000152823 0.000034049 7 6 -0.000598436 0.000001695 0.000297379 8 1 0.000297101 0.000125930 0.000010846 9 1 0.000029630 0.000025100 0.000012582 10 6 0.000057867 -0.000028643 0.000063658 11 1 -0.000198903 -0.000099586 0.000129009 12 1 0.000085347 -0.000018837 -0.000031668 13 1 -0.000039232 0.000040537 -0.000049667 14 1 -0.000018347 0.000043584 -0.000070874 15 6 -0.000022733 -0.000020283 -0.000163351 16 1 0.000133386 0.000073529 -0.000003436 17 6 0.000099375 -0.000087930 -0.000080642 18 1 -0.000144737 0.000042196 -0.000047601 19 8 -0.000107492 -0.000057753 0.000091438 20 8 -0.000084415 0.000180984 0.000092876 21 6 0.000051906 -0.000070674 0.000064957 22 1 -0.000104024 -0.000046376 0.000017828 23 1 0.000088198 0.000040026 0.000012998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598436 RMS 0.000160478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000507247 RMS 0.000077279 Search for a local minimum. Step number 58 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 54 55 56 57 58 DE= -1.75D-05 DEPred=-1.49D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 1.2405D+00 5.7904D-01 Trust test= 1.17D+00 RLast= 1.93D-01 DXMaxT set to 7.38D-01 ITU= 1 0 1 0 1 0 -1 1 -1 1 1 -1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 0 0 0 0 0 0 0 0 0 1 0 -1 1 0 0 ITU= -1 -1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00022 0.00074 0.00152 0.00325 0.00375 Eigenvalues --- 0.00577 0.00765 0.00873 0.01170 0.01319 Eigenvalues --- 0.01698 0.01767 0.01853 0.01906 0.02088 Eigenvalues --- 0.02320 0.02852 0.02973 0.03761 0.04838 Eigenvalues --- 0.04916 0.05089 0.05279 0.06133 0.06470 Eigenvalues --- 0.07235 0.07783 0.08021 0.09162 0.10134 Eigenvalues --- 0.11704 0.11995 0.13930 0.16053 0.16172 Eigenvalues --- 0.17542 0.18912 0.20181 0.21689 0.23364 Eigenvalues --- 0.29186 0.30041 0.30524 0.31393 0.32211 Eigenvalues --- 0.32567 0.32668 0.33369 0.34088 0.34128 Eigenvalues --- 0.34277 0.34794 0.35161 0.35337 0.36909 Eigenvalues --- 0.37102 0.37690 0.41131 0.43176 0.47169 Eigenvalues --- 0.58342 0.62273 0.87423 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-2.67102891D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.96364 -0.52508 -0.28869 -0.02712 -0.12275 Iteration 1 RMS(Cart)= 0.02136545 RMS(Int)= 0.00024524 Iteration 2 RMS(Cart)= 0.00029620 RMS(Int)= 0.00011384 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53678 -0.00004 -0.00006 -0.00024 -0.00026 2.53652 R2 2.76813 0.00006 -0.00041 -0.00070 -0.00112 2.76701 R3 2.05354 0.00012 -0.00080 -0.00011 -0.00084 2.05270 R4 2.84009 -0.00045 0.00002 -0.00103 -0.00098 2.83911 R5 2.05311 0.00002 0.00018 0.00010 0.00029 2.05339 R6 2.53736 -0.00051 -0.00007 0.00083 0.00071 2.53807 R7 2.83923 -0.00012 -0.00064 0.00082 0.00016 2.83938 R8 2.05280 -0.00002 0.00005 0.00006 0.00012 2.05292 R9 2.06006 -0.00002 0.00050 0.00120 0.00165 2.06170 R10 5.61658 -0.00005 -0.02113 -0.01909 -0.04020 5.57638 R11 5.57124 0.00005 -0.00024 -0.00166 -0.00193 5.56930 R12 2.10126 0.00000 0.00006 -0.00014 -0.00010 2.10115 R13 2.09120 0.00004 0.00023 -0.00008 0.00015 2.09136 R14 2.91118 0.00008 0.00080 0.00020 0.00099 2.91217 R15 8.22843 0.00014 0.00321 0.07149 0.07471 8.30314 R16 2.09190 -0.00011 0.00038 0.00035 0.00073 2.09263 R17 2.10140 0.00004 -0.00017 -0.00007 -0.00024 2.10116 R18 9.18490 -0.00006 -0.03439 0.03826 0.00385 9.18876 R19 2.01837 -0.00001 0.00010 -0.00064 -0.00050 2.01787 R20 2.54188 0.00002 0.00009 -0.00002 0.00013 2.54201 R21 2.65436 0.00014 0.00024 -0.00111 -0.00088 2.65348 R22 2.01868 0.00003 -0.00018 -0.00019 -0.00033 2.01834 R23 2.65134 0.00017 -0.00077 0.00007 -0.00066 2.65068 R24 2.75632 -0.00001 0.00052 -0.00059 -0.00009 2.75622 R25 2.75507 0.00009 0.00043 0.00061 0.00102 2.75609 R26 2.07351 0.00011 -0.00032 -0.00008 -0.00040 2.07311 R27 2.07378 0.00003 -0.00028 -0.00027 -0.00054 2.07324 A1 2.10453 0.00000 0.00014 0.00027 0.00037 2.10490 A2 2.13542 0.00005 -0.00054 0.00038 -0.00008 2.13534 A3 2.04322 -0.00005 0.00040 -0.00065 -0.00030 2.04293 A4 2.12396 -0.00007 0.00135 0.00043 0.00173 2.12569 A5 2.13771 0.00007 -0.00078 -0.00017 -0.00093 2.13678 A6 2.02106 0.00000 -0.00052 -0.00024 -0.00073 2.02033 A7 2.12497 -0.00001 0.00105 -0.00021 0.00085 2.12582 A8 2.13729 -0.00001 -0.00016 0.00034 0.00018 2.13747 A9 2.02037 0.00002 -0.00091 -0.00012 -0.00104 2.01933 A10 2.10351 0.00005 -0.00004 -0.00049 -0.00049 2.10302 A11 2.04318 -0.00012 0.00229 -0.00119 0.00103 2.04421 A12 2.13646 0.00008 -0.00226 0.00167 -0.00055 2.13590 A13 2.03605 0.00011 0.00267 0.01062 0.01318 2.04923 A14 2.11315 0.00016 -0.00551 0.00471 -0.00113 2.11203 A15 1.88320 -0.00004 0.00266 0.00138 0.00403 1.88723 A16 1.92883 -0.00002 -0.00124 -0.00029 -0.00152 1.92731 A17 1.97236 0.00005 0.00070 -0.00005 0.00066 1.97302 A18 1.85181 -0.00006 -0.00149 -0.00119 -0.00256 1.84924 A19 1.91157 0.00007 -0.00052 0.00033 -0.00035 1.91121 A20 1.91192 -0.00001 -0.00021 -0.00022 -0.00040 1.91152 A21 2.08812 -0.00002 -0.00911 -0.00880 -0.01846 2.06966 A22 1.97321 -0.00003 0.00145 -0.00028 0.00111 1.97431 A23 1.93072 -0.00006 -0.00014 -0.00017 -0.00036 1.93036 A24 1.88441 0.00003 -0.00055 0.00100 0.00047 1.88487 A25 1.91015 0.00005 -0.00085 -0.00045 -0.00128 1.90887 A26 1.91217 0.00003 -0.00021 0.00020 0.00006 1.91223 A27 1.84883 -0.00002 0.00023 -0.00028 -0.00003 1.84880 A28 1.33207 0.00008 0.00264 -0.00393 -0.00157 1.33050 A29 2.38641 0.00005 -0.00087 0.00073 -0.00007 2.38634 A30 1.96685 -0.00006 0.00086 -0.00101 -0.00021 1.96663 A31 1.92992 0.00001 0.00002 0.00029 0.00029 1.93020 A32 1.87438 0.00002 0.00612 0.00827 0.01417 1.88855 A33 2.38424 -0.00001 -0.00015 -0.00097 -0.00104 2.38320 A34 1.93088 -0.00001 0.00013 -0.00004 0.00009 1.93097 A35 1.96802 0.00002 0.00001 0.00101 0.00095 1.96897 A36 1.71840 -0.00003 -0.00097 -0.00962 -0.01094 1.70747 A37 1.85417 0.00000 -0.00012 0.00013 0.00002 1.85419 A38 1.85523 -0.00003 0.00027 -0.00052 -0.00027 1.85497 A39 1.85454 0.00004 -0.00029 0.00013 -0.00014 1.85440 A40 1.89261 -0.00003 0.00029 -0.00092 -0.00066 1.89195 A41 1.89140 0.00003 -0.00002 0.00106 0.00102 1.89242 A42 1.89119 0.00002 -0.00186 -0.00003 -0.00182 1.88937 A43 1.89322 -0.00009 0.00030 -0.00140 -0.00127 1.89195 A44 2.03304 0.00003 0.00145 0.00109 0.00265 2.03569 A45 0.85852 -0.00004 0.00256 0.00113 0.00374 0.86226 A46 2.22135 0.00002 -0.00364 -0.00409 -0.00837 2.21298 A47 1.66663 0.00007 -0.00060 0.00188 0.00138 1.66801 D1 0.03114 -0.00001 -0.00188 -0.00262 -0.00454 0.02661 D2 3.13868 -0.00001 -0.00017 -0.00168 -0.00192 3.13676 D3 -3.11553 0.00000 -0.00356 -0.00272 -0.00626 -3.12179 D4 -0.00799 0.00001 -0.00184 -0.00178 -0.00364 -0.01163 D5 0.20097 0.00000 -0.00180 0.00217 0.00040 0.20137 D6 -2.93155 0.00002 -0.00103 0.00323 0.00232 -2.92923 D7 -2.93580 -0.00001 -0.00022 0.00227 0.00203 -2.93377 D8 0.21486 0.00000 0.00056 0.00332 0.00395 0.21881 D9 2.40007 0.00000 0.00105 0.00809 0.00917 2.40924 D10 -0.74643 0.00002 -0.00057 0.00799 0.00750 -0.73893 D11 1.67791 0.00012 0.00872 0.00259 0.01114 1.68905 D12 -2.58776 0.00002 0.00779 0.00181 0.00955 -2.57821 D13 -0.43824 0.00002 0.00709 0.00126 0.00836 -0.42988 D14 -1.43178 0.00012 0.00712 0.00171 0.00870 -1.42308 D15 0.58574 0.00001 0.00620 0.00092 0.00711 0.59285 D16 2.73526 0.00002 0.00549 0.00038 0.00592 2.74118 D17 0.02261 0.00005 -0.00015 -0.00038 -0.00055 0.02206 D18 -3.12855 0.00003 -0.00095 -0.00151 -0.00257 -3.13112 D19 3.12695 0.00005 -0.00088 -0.00013 -0.00097 3.12597 D20 -0.02421 0.00004 -0.00168 -0.00127 -0.00299 -0.02720 D21 -0.43022 -0.00002 0.00520 -0.00068 0.00454 -0.42568 D22 -2.57945 -0.00002 0.00537 0.00024 0.00568 -2.57377 D23 1.68807 0.00002 0.00548 0.00009 0.00564 1.69371 D24 2.74628 -0.00003 0.00587 -0.00092 0.00491 2.75119 D25 0.59705 -0.00002 0.00603 0.00000 0.00605 0.60310 D26 -1.41862 0.00002 0.00615 -0.00015 0.00601 -1.41261 D27 0.45669 -0.00005 -0.00577 -0.01872 -0.02433 0.43236 D28 -2.67565 -0.00003 -0.00499 -0.01763 -0.02237 -2.69802 D29 0.63674 -0.00003 -0.00084 -0.00997 -0.01073 0.62600 D30 -0.41242 -0.00008 -0.00924 -0.02097 -0.03018 -0.44260 D31 -0.53363 0.00000 0.00453 0.01531 0.01977 -0.51385 D32 1.84219 -0.00002 -0.00339 0.00607 0.00278 1.84497 D33 -0.71952 -0.00005 0.00827 0.02239 0.03068 -0.68884 D34 -2.78701 0.00003 0.00915 0.02266 0.03177 -2.75524 D35 1.43404 0.00003 0.01050 0.02341 0.03385 1.46789 D36 0.60662 0.00003 -0.00847 0.00028 -0.00819 0.59843 D37 2.76720 -0.00003 -0.00827 -0.00048 -0.00883 2.75837 D38 -1.49592 -0.00001 -0.00859 -0.00095 -0.00956 -1.50547 D39 -1.49340 -0.00001 -0.01195 -0.00167 -0.01351 -1.50691 D40 0.66718 -0.00006 -0.01174 -0.00243 -0.01415 0.65303 D41 2.68725 -0.00005 -0.01206 -0.00291 -0.01487 2.67237 D42 2.76548 0.00003 -0.00975 -0.00030 -0.01000 2.75548 D43 -1.35713 -0.00003 -0.00954 -0.00106 -0.01064 -1.36777 D44 0.66294 -0.00002 -0.00986 -0.00153 -0.01137 0.65158 D45 -0.30655 -0.00007 -0.01285 -0.03108 -0.04362 -0.35017 D46 0.45556 0.00004 0.00634 0.01216 0.01864 0.47420 D47 -1.72979 0.00008 0.00519 0.01295 0.01838 -1.71141 D48 2.49334 0.00004 0.00574 0.01310 0.01898 2.51233 D49 0.71049 -0.00012 -0.00574 -0.02147 -0.02727 0.68322 D50 1.20790 0.00004 0.00428 0.01916 0.02346 1.23136 D51 -1.92654 0.00011 0.00345 0.01764 0.02125 -1.90529 D52 -0.01089 0.00005 -0.00149 -0.00129 -0.00278 -0.01367 D53 3.14048 0.00006 -0.00040 -0.00182 -0.00212 3.13836 D54 3.12366 -0.00002 -0.00067 0.00020 -0.00060 3.12306 D55 -0.00816 0.00000 0.00042 -0.00032 0.00006 -0.00810 D56 3.14157 -0.00005 -0.00027 0.00022 -0.00012 3.14145 D57 0.00521 -0.00001 -0.00087 -0.00090 -0.00174 0.00347 D58 -1.21332 0.00001 0.00891 0.01357 0.02259 -1.19074 D59 1.91835 -0.00001 0.00781 0.01410 0.02191 1.94027 D60 0.00755 0.00001 0.00021 0.00140 0.00164 0.00920 D61 -3.12676 0.00002 0.00102 0.00102 0.00215 -3.12461 D62 -0.00047 0.00001 0.00095 0.00170 0.00265 0.00218 D63 2.02930 0.00004 -0.00122 0.00129 0.00014 2.02945 D64 -2.03201 0.00008 0.00077 0.00274 0.00370 -2.02832 D65 -0.00412 -0.00002 -0.00072 -0.00188 -0.00262 -0.00674 D66 -2.03485 -0.00001 0.00001 -0.00087 -0.00090 -2.03574 D67 2.02620 -0.00001 -0.00075 -0.00127 -0.00213 2.02408 D68 1.10930 -0.00001 -0.00036 -0.00258 -0.00292 1.10638 D69 0.38949 -0.00001 -0.00649 -0.00913 -0.01559 0.37390 D70 -0.89708 -0.00003 -0.00016 -0.00256 -0.00263 -0.89971 D71 -1.61689 -0.00003 -0.00629 -0.00912 -0.01530 -1.63219 D72 -3.03527 -0.00001 0.00104 -0.00216 -0.00108 -3.03636 D73 2.52810 -0.00001 -0.00509 -0.00872 -0.01375 2.51435 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.078671 0.001800 NO RMS Displacement 0.021440 0.001200 NO Predicted change in Energy=-1.626973D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.007525 0.657775 1.214517 2 6 0 2.025341 1.385237 0.728163 3 6 0 1.783674 -1.376357 0.117384 4 6 0 0.822117 -0.734595 0.801079 5 1 0 0.293888 1.060592 1.927526 6 1 0 -0.124318 -1.209611 1.063597 7 6 0 2.990606 0.823378 -0.276707 8 1 0 2.659687 1.141099 -1.289540 9 1 0 3.996334 1.262488 -0.133619 10 6 0 3.087819 -0.713762 -0.225816 11 1 0 3.473039 -1.089657 -1.193586 12 1 0 3.837396 -1.014299 0.538449 13 1 0 1.685939 -2.412912 -0.192739 14 1 0 2.188222 2.421645 1.011090 15 6 0 -1.812750 -0.800758 -1.120517 16 1 0 -1.342641 -1.647891 -1.569497 17 6 0 -1.956364 0.505760 -1.406666 18 1 0 -1.642243 1.168538 -2.183076 19 8 0 -2.449785 -1.113924 0.091004 20 8 0 -2.706938 1.150049 -0.412165 21 6 0 -3.037326 0.129730 0.576220 22 1 0 -4.127863 0.012340 0.597528 23 1 0 -2.552646 0.395718 1.523842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342271 0.000000 3 C 2.437991 2.838636 0.000000 4 C 1.464240 2.438596 1.343090 0.000000 5 H 1.086242 2.131149 3.381538 2.184171 0.000000 6 H 2.188830 3.386264 2.136249 1.091007 2.464770 7 C 2.486722 1.502393 2.539848 2.879453 3.491017 8 H 3.038675 2.129113 3.014037 3.356424 3.994121 9 H 3.334087 2.154658 3.452879 3.864927 4.242310 10 C 2.878072 2.538647 1.502536 2.487640 3.948578 11 H 3.864097 3.451674 2.157498 3.336488 4.946910 12 H 3.355752 3.012857 2.127477 3.039592 4.334877 13 H 3.445248 3.922906 1.086359 2.133217 4.300996 14 H 2.132291 1.086609 3.922650 3.445605 2.506156 15 C 3.941276 4.788228 3.846814 3.261814 4.146458 16 H 4.311625 5.081575 3.562743 3.337651 4.716278 17 C 3.959589 4.602711 4.455668 3.759332 4.060580 18 H 4.338869 4.687583 4.848248 4.312790 4.545030 19 O 4.044031 5.165126 4.241667 3.369486 3.953362 20 O 4.084809 4.873410 5.179648 4.180679 3.806194 21 C 4.128810 5.218235 5.071575 3.961429 3.713424 22 H 5.212434 6.305856 6.091410 5.010154 4.734935 23 H 3.583178 4.750812 4.891016 3.631668 2.950893 6 7 8 9 10 6 H 0.000000 7 C 3.953760 0.000000 8 H 4.337485 1.111883 0.000000 9 H 4.952210 1.106698 1.771303 0.000000 10 C 3.496610 1.541052 2.180669 2.177031 0.000000 11 H 4.248559 2.175572 2.376346 2.632481 1.107372 12 H 4.001139 2.181419 3.061745 2.379222 1.111885 13 H 2.510647 3.490384 3.844757 4.341657 2.203060 14 H 4.305417 2.203791 2.674878 2.433778 3.488551 15 C 2.790756 5.140240 4.878737 6.243109 4.982333 16 H 2.934210 5.153204 4.886253 6.247936 4.723034 17 C 3.521519 5.084309 4.661041 6.134159 5.322164 18 H 4.301229 5.021620 4.393832 6.000221 5.454118 19 O 2.522477 5.786727 5.753063 6.873881 5.561076 20 O 3.796814 5.708509 5.437880 6.710000 6.089970 21 C 3.242990 6.127365 6.079464 7.159567 6.234753 22 H 4.211740 7.217664 7.134841 8.252274 7.298711 23 H 2.947148 5.844015 5.969851 6.810845 6.008917 11 12 13 14 15 11 H 0.000000 12 H 1.771547 0.000000 13 H 2.438530 2.668243 0.000000 14 H 4.340575 3.840426 5.007438 0.000000 15 C 5.294183 5.892531 3.962403 5.561960 0.000000 16 H 4.862480 5.628291 3.413651 5.973905 1.067811 17 C 5.662966 6.297754 4.822721 5.166599 1.345175 18 H 5.678437 6.495992 5.278733 5.142512 2.244154 19 O 6.060579 6.303870 4.344203 5.904059 1.404162 20 O 6.619594 6.958188 5.660408 5.254065 2.259864 21 C 6.855945 6.969364 5.419000 5.722616 2.290046 22 H 7.886457 8.031365 6.348753 6.772644 2.995422 23 H 6.774927 6.617536 5.366624 5.181034 2.995269 16 17 18 19 20 16 H 0.000000 17 C 2.245303 0.000000 18 H 2.898019 1.068062 0.000000 19 O 2.065951 2.260500 3.321625 0.000000 20 O 3.321024 1.402677 2.066408 2.333427 0.000000 21 C 3.261287 2.289479 3.261761 1.458531 1.458462 22 H 3.899978 2.995942 3.904722 2.083502 2.081560 23 H 3.899897 2.992581 3.894524 2.083896 2.083494 21 22 23 21 C 0.000000 22 H 1.097044 0.000000 23 H 1.097111 1.867176 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 1.152449 0.859058 0.974521 2 6 0 2.132501 1.453313 0.275914 3 6 0 1.817390 -1.367510 0.236923 4 6 0 0.921469 -0.582051 0.856817 5 1 0 0.503981 1.409767 1.649894 6 1 0 -0.003897 -0.973836 1.281668 7 6 0 3.006114 0.683906 -0.673822 8 1 0 2.594908 0.807414 -1.699463 9 1 0 4.023960 1.117600 -0.699909 10 6 0 3.094112 -0.816167 -0.331949 11 1 0 3.394374 -1.381767 -1.235393 12 1 0 3.902008 -0.981252 0.413933 13 1 0 1.685395 -2.441791 0.143797 14 1 0 2.327155 2.520581 0.337284 15 6 0 -1.864413 -0.954548 -0.798338 16 1 0 -1.440471 -1.883891 -1.109490 17 6 0 -2.020162 0.274905 -1.321486 18 1 0 -1.765998 0.766798 -2.234831 19 8 0 -2.401231 -1.011340 0.497915 20 8 0 -2.679993 1.117877 -0.415106 21 6 0 -2.935803 0.316791 0.776504 22 1 0 -4.021760 0.232554 0.907299 23 1 0 -2.371815 0.749347 1.612246 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1141886 0.5489636 0.5161496 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.5387671718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 -0.015606 -0.000118 -0.002484 Ang= -1.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578442185059E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9984 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 0.000232512 0.000024935 0.000088225 2 6 0.000284068 0.000194274 -0.000253507 3 6 -0.000391797 0.000441207 0.000421675 4 6 0.000528707 -0.001223909 -0.000744356 5 1 -0.000454464 0.000195449 0.000056867 6 1 0.000417946 0.000366985 -0.000001629 7 6 -0.000340721 -0.000336189 0.000101027 8 1 0.000023963 0.000153319 0.000184188 9 1 0.000124536 -0.000005503 0.000056634 10 6 -0.000018779 0.000164589 -0.000092264 11 1 -0.000266276 -0.000118953 0.000293989 12 1 0.000057456 -0.000018565 -0.000002068 13 1 -0.000117206 0.000071736 -0.000062004 14 1 -0.000009624 0.000045101 -0.000066084 15 6 -0.000007471 0.000078057 -0.000399463 16 1 0.000273984 -0.000035956 -0.000069578 17 6 0.000251306 -0.000260340 -0.000186904 18 1 -0.000168989 0.000139424 -0.000103212 19 8 -0.000181565 -0.000084943 0.000441533 20 8 -0.000097695 0.000172756 0.000322464 21 6 0.000023967 0.000164597 -0.000370669 22 1 -0.000210924 -0.000077515 0.000219596 23 1 0.000047064 -0.000050554 0.000165541 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223909 RMS 0.000278773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000930881 RMS 0.000136552 Search for a local minimum. Step number 59 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 54 55 56 57 58 59 DE= -3.01D-05 DEPred=-1.63D-05 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 1.2405D+00 4.4809D-01 Trust test= 1.85D+00 RLast= 1.49D-01 DXMaxT set to 7.38D-01 ITU= 1 1 0 1 0 1 0 -1 1 -1 1 1 -1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 0 0 0 0 0 0 0 0 0 1 0 -1 1 0 ITU= 0 -1 -1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00021 0.00039 0.00081 0.00316 0.00372 Eigenvalues --- 0.00584 0.00819 0.00879 0.01171 0.01331 Eigenvalues --- 0.01695 0.01775 0.01868 0.01904 0.02103 Eigenvalues --- 0.02321 0.02890 0.02986 0.03779 0.04840 Eigenvalues --- 0.04954 0.05064 0.05415 0.06213 0.06462 Eigenvalues --- 0.07194 0.07777 0.08001 0.09488 0.10665 Eigenvalues --- 0.11662 0.12049 0.14934 0.16120 0.16281 Eigenvalues --- 0.18226 0.18907 0.20789 0.21715 0.23357 Eigenvalues --- 0.29108 0.30264 0.31060 0.31446 0.32362 Eigenvalues --- 0.32639 0.32668 0.33837 0.34105 0.34240 Eigenvalues --- 0.34657 0.35029 0.35201 0.35951 0.36959 Eigenvalues --- 0.37256 0.39111 0.41141 0.43654 0.48357 Eigenvalues --- 0.58458 0.63108 0.92844 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-5.31462039D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.36746 -0.33960 -0.49101 -0.56286 0.02601 Iteration 1 RMS(Cart)= 0.05907489 RMS(Int)= 0.00166684 Iteration 2 RMS(Cart)= 0.00186772 RMS(Int)= 0.00078756 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00078755 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53652 0.00006 0.00001 -0.00020 -0.00004 2.53648 R2 2.76701 0.00035 -0.00204 0.00001 -0.00207 2.76495 R3 2.05270 0.00032 -0.00101 0.00030 -0.00007 2.05263 R4 2.83911 -0.00035 -0.00096 0.00008 -0.00034 2.83877 R5 2.05339 0.00002 0.00053 0.00013 0.00066 2.05405 R6 2.53807 -0.00093 0.00119 -0.00059 0.00035 2.53842 R7 2.83938 -0.00014 -0.00018 -0.00061 -0.00100 2.83838 R8 2.05292 -0.00004 0.00013 0.00022 0.00036 2.05328 R9 2.06170 -0.00031 0.00231 -0.00046 0.00172 2.06342 R10 5.57638 -0.00016 -0.09149 -0.04718 -0.13872 5.43766 R11 5.56930 0.00023 -0.00888 0.03057 0.02173 5.59104 R12 2.10115 -0.00003 -0.00011 -0.00060 -0.00109 2.10006 R13 2.09136 0.00012 0.00035 0.00043 0.00078 2.09214 R14 2.91217 -0.00008 0.00259 -0.00121 0.00119 2.91335 R15 8.30314 0.00016 0.10775 0.10334 0.21042 8.51356 R16 2.09263 -0.00023 0.00212 -0.00080 0.00124 2.09387 R17 2.10116 0.00004 -0.00028 -0.00006 -0.00034 2.10082 R18 9.18876 -0.00015 -0.02723 -0.00519 -0.03196 9.15679 R19 2.01787 0.00011 -0.00088 0.00053 0.00001 2.01788 R20 2.54201 0.00004 0.00016 0.00028 0.00129 2.54330 R21 2.65348 0.00041 -0.00200 0.00112 -0.00042 2.65306 R22 2.01834 0.00012 -0.00053 -0.00026 -0.00049 2.01786 R23 2.65068 0.00038 -0.00134 0.00003 -0.00183 2.64884 R24 2.75622 -0.00002 -0.00012 0.00014 -0.00011 2.75612 R25 2.75609 0.00000 0.00180 -0.00017 0.00119 2.75728 R26 2.07311 0.00022 -0.00098 0.00044 -0.00053 2.07258 R27 2.07324 0.00008 -0.00102 0.00021 -0.00096 2.07228 A1 2.10490 -0.00006 0.00038 0.00008 0.00003 2.10493 A2 2.13534 0.00008 0.00015 -0.00204 -0.00073 2.13461 A3 2.04293 -0.00002 -0.00054 0.00195 0.00067 2.04359 A4 2.12569 -0.00021 0.00334 0.00136 0.00451 2.13020 A5 2.13678 0.00014 -0.00180 -0.00096 -0.00269 2.13409 A6 2.02033 0.00007 -0.00140 -0.00041 -0.00171 2.01862 A7 2.12582 0.00002 0.00187 0.00117 0.00307 2.12889 A8 2.13747 -0.00009 0.00021 -0.00061 -0.00041 2.13706 A9 2.01933 0.00007 -0.00212 -0.00055 -0.00268 2.01665 A10 2.10302 0.00012 -0.00033 0.00035 0.00035 2.10337 A11 2.04421 -0.00026 0.00226 0.00161 0.00344 2.04765 A12 2.13590 0.00014 -0.00195 -0.00195 -0.00382 2.13208 A13 2.04923 0.00011 0.02510 0.02532 0.05046 2.09970 A14 2.11203 0.00030 -0.00506 -0.00400 -0.01096 2.10106 A15 1.88723 -0.00016 0.00760 0.00048 0.00915 1.89638 A16 1.92731 -0.00005 -0.00331 -0.00021 -0.00393 1.92338 A17 1.97302 0.00014 0.00146 0.00181 0.00331 1.97633 A18 1.84924 0.00003 -0.00456 -0.00119 -0.00512 1.84413 A19 1.91121 0.00008 -0.00095 0.00006 -0.00304 1.90818 A20 1.91152 -0.00005 -0.00052 -0.00111 -0.00086 1.91066 A21 2.06966 0.00010 -0.03584 -0.02299 -0.06156 2.00809 A22 1.97431 -0.00001 0.00239 0.00235 0.00430 1.97861 A23 1.93036 -0.00007 -0.00033 -0.00112 -0.00150 1.92886 A24 1.88487 0.00005 -0.00005 -0.00013 -0.00032 1.88455 A25 1.90887 0.00007 -0.00224 -0.00063 -0.00312 1.90575 A26 1.91223 0.00001 0.00030 -0.00065 0.00035 1.91257 A27 1.84880 -0.00004 -0.00019 0.00004 0.00008 1.84888 A28 1.33050 0.00015 -0.00439 -0.00525 -0.01084 1.31966 A29 2.38634 0.00011 -0.00029 0.00012 0.00067 2.38701 A30 1.96663 -0.00005 -0.00016 0.00029 -0.00054 1.96610 A31 1.93020 -0.00006 0.00046 -0.00041 -0.00013 1.93008 A32 1.88855 -0.00005 0.02747 0.02036 0.04671 1.93526 A33 2.38320 0.00005 -0.00223 -0.00018 -0.00091 2.38229 A34 1.93097 -0.00004 0.00029 -0.00001 0.00010 1.93107 A35 1.96897 -0.00001 0.00192 0.00020 0.00079 1.96977 A36 1.70747 -0.00010 -0.01511 -0.01420 -0.03097 1.67650 A37 1.85419 0.00002 0.00013 0.00016 0.00007 1.85427 A38 1.85497 0.00002 -0.00059 0.00048 0.00018 1.85515 A39 1.85440 0.00006 -0.00030 -0.00021 -0.00027 1.85413 A40 1.89195 0.00000 -0.00092 0.00084 0.00033 1.89228 A41 1.89242 0.00000 0.00079 0.00057 0.00072 1.89314 A42 1.88937 0.00016 -0.00385 0.00079 -0.00324 1.88613 A43 1.89195 -0.00011 -0.00182 0.00068 -0.00180 1.89015 A44 2.03569 -0.00009 0.00564 -0.00251 0.00392 2.03960 A45 0.86226 -0.00004 0.00890 0.00248 0.01063 0.87289 A46 2.21298 0.00008 -0.01569 -0.02078 -0.03894 2.17403 A47 1.66801 0.00010 -0.00356 -0.00801 -0.01088 1.65713 D1 0.02661 -0.00002 -0.00773 0.00016 -0.00833 0.01828 D2 3.13676 0.00000 -0.00252 -0.00042 -0.00362 3.13314 D3 -3.12179 -0.00001 -0.01101 -0.00107 -0.01283 -3.13462 D4 -0.01163 0.00001 -0.00580 -0.00164 -0.00813 -0.01976 D5 0.20137 0.00001 -0.00050 -0.00587 -0.00591 0.19545 D6 -2.92923 0.00000 0.00285 -0.00700 -0.00292 -2.93216 D7 -2.93377 -0.00001 0.00262 -0.00469 -0.00163 -2.93541 D8 0.21881 -0.00001 0.00597 -0.00582 0.00136 0.22017 D9 2.40924 0.00005 0.01640 0.01905 0.03682 2.44606 D10 -0.73893 0.00006 0.01323 0.01785 0.03247 -0.70646 D11 1.68905 0.00012 0.02167 0.01069 0.03098 1.72003 D12 -2.57821 0.00004 0.01877 0.00942 0.02790 -2.55030 D13 -0.42988 0.00004 0.01666 0.00912 0.02621 -0.40366 D14 -1.42308 0.00010 0.01681 0.01124 0.02659 -1.39649 D15 0.59285 0.00002 0.01390 0.00997 0.02352 0.61636 D16 2.74118 0.00002 0.01179 0.00967 0.02182 2.76300 D17 0.02206 0.00003 -0.00109 0.00103 0.00001 0.02207 D18 -3.13112 0.00003 -0.00461 0.00225 -0.00308 -3.13419 D19 3.12597 0.00006 -0.00241 0.00137 -0.00076 3.12521 D20 -0.02720 0.00007 -0.00593 0.00259 -0.00385 -0.03105 D21 -0.42568 -0.00001 0.01014 0.00808 0.01793 -0.40775 D22 -2.57377 -0.00004 0.01159 0.00804 0.02002 -2.55375 D23 1.69371 0.00003 0.01202 0.00867 0.02091 1.71462 D24 2.75119 -0.00003 0.01133 0.00777 0.01862 2.76981 D25 0.60310 -0.00006 0.01278 0.00773 0.02071 0.62381 D26 -1.41261 0.00000 0.01321 0.00836 0.02160 -1.39101 D27 0.43236 -0.00006 -0.04547 -0.03033 -0.07521 0.35715 D28 -2.69802 -0.00007 -0.04205 -0.03150 -0.07219 -2.77022 D29 0.62600 -0.00011 -0.01934 -0.01993 -0.03986 0.58614 D30 -0.44260 -0.00013 -0.04722 -0.03711 -0.08519 -0.52779 D31 -0.51385 -0.00005 0.03652 0.02797 0.06465 -0.44921 D32 1.84497 -0.00002 0.00944 0.00390 0.01165 1.85662 D33 -0.68884 -0.00016 0.04925 0.02912 0.07734 -0.61151 D34 -2.75524 -0.00004 0.05168 0.02975 0.08006 -2.67518 D35 1.46789 -0.00004 0.05531 0.03169 0.08541 1.55330 D36 0.59843 0.00005 -0.01743 -0.01273 -0.03007 0.56836 D37 2.75837 0.00000 -0.01785 -0.01299 -0.03131 2.72706 D38 -1.50547 -0.00001 -0.01917 -0.01366 -0.03277 -1.53825 D39 -1.50691 0.00010 -0.02740 -0.01457 -0.04179 -1.54870 D40 0.65303 0.00005 -0.02781 -0.01483 -0.04304 0.61000 D41 2.67237 0.00004 -0.02913 -0.01550 -0.04450 2.62788 D42 2.75548 0.00004 -0.02108 -0.01255 -0.03347 2.72201 D43 -1.36777 -0.00001 -0.02149 -0.01281 -0.03471 -1.40248 D44 0.65158 -0.00002 -0.02281 -0.01348 -0.03618 0.61540 D45 -0.35017 -0.00013 -0.06882 -0.03876 -0.10539 -0.45556 D46 0.47420 0.00001 0.02855 0.01674 0.04631 0.52051 D47 -1.71141 0.00003 0.02732 0.01497 0.04408 -1.66733 D48 2.51233 0.00001 0.02822 0.01603 0.04522 2.55755 D49 0.68322 -0.00016 -0.04012 -0.02390 -0.06507 0.61815 D50 1.23136 0.00006 0.03395 0.02178 0.05573 1.28709 D51 -1.90529 0.00018 0.03172 0.02080 0.05314 -1.85215 D52 -0.01367 0.00006 -0.00480 0.00115 -0.00358 -0.01725 D53 3.13836 0.00009 -0.00241 0.00015 -0.00140 3.13696 D54 3.12306 -0.00006 -0.00261 0.00212 -0.00103 3.12203 D55 -0.00810 -0.00004 -0.00022 0.00112 0.00115 -0.00695 D56 3.14145 -0.00004 -0.00155 -0.00057 -0.00280 3.13865 D57 0.00347 0.00005 -0.00318 -0.00129 -0.00470 -0.00123 D58 -1.19074 0.00000 0.04087 0.02511 0.06621 -1.12452 D59 1.94027 -0.00003 0.03844 0.02612 0.06399 2.00426 D60 0.00920 0.00001 0.00352 -0.00045 0.00289 0.01209 D61 -3.12461 0.00003 0.00532 -0.00120 0.00453 -3.12008 D62 0.00218 -0.00004 0.00516 0.00097 0.00624 0.00842 D63 2.02945 0.00017 0.00007 0.00219 0.00250 2.03195 D64 -2.02832 0.00006 0.00704 0.00001 0.00812 -2.02019 D65 -0.00674 0.00002 -0.00528 -0.00034 -0.00560 -0.01234 D66 -2.03574 -0.00009 -0.00217 -0.00160 -0.00427 -2.04001 D67 2.02408 0.00000 -0.00541 0.00055 -0.00578 2.01829 D68 1.10638 0.00005 -0.00731 -0.00501 -0.01365 1.09273 D69 0.37390 0.00006 -0.02773 -0.01470 -0.04291 0.33099 D70 -0.89971 0.00004 -0.00642 -0.00541 -0.01277 -0.91248 D71 -1.63219 0.00006 -0.02684 -0.01511 -0.04202 -1.67422 D72 -3.03636 -0.00001 -0.00387 -0.00522 -0.00980 -3.04616 D73 2.51435 0.00000 -0.02429 -0.01491 -0.03906 2.47529 Item Value Threshold Converged? Maximum Force 0.000931 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.207093 0.001800 NO RMS Displacement 0.059717 0.001200 NO Predicted change in Energy=-4.153369D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967047 0.651278 1.145162 2 6 0 1.984382 1.379313 0.658722 3 6 0 1.812702 -1.407035 0.150536 4 6 0 0.821549 -0.759360 0.784983 5 1 0 0.227414 1.067528 1.823040 6 1 0 -0.121238 -1.247243 1.040723 7 6 0 2.999163 0.800181 -0.285451 8 1 0 2.722631 1.085578 -1.323274 9 1 0 3.992382 1.254794 -0.105069 10 6 0 3.111578 -0.734491 -0.190976 11 1 0 3.514481 -1.129582 -1.144549 12 1 0 3.854463 -1.006290 0.590138 13 1 0 1.744140 -2.457564 -0.118300 14 1 0 2.114121 2.430699 0.902098 15 6 0 -1.790782 -0.726709 -1.128840 16 1 0 -1.291506 -1.541530 -1.605313 17 6 0 -1.988537 0.581451 -1.375701 18 1 0 -1.704893 1.278126 -2.133590 19 8 0 -2.407424 -1.100460 0.075778 20 8 0 -2.756600 1.165580 -0.359014 21 6 0 -3.035932 0.105193 0.603533 22 1 0 -4.120920 -0.052853 0.630167 23 1 0 -2.549508 0.363981 1.551668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342247 0.000000 3 C 2.437430 2.837510 0.000000 4 C 1.463146 2.437630 1.343277 0.000000 5 H 1.086204 2.130676 3.381401 2.183593 0.000000 6 H 2.190811 3.387972 2.134968 1.091915 2.468146 7 C 2.489642 1.502211 2.543536 2.884441 3.492821 8 H 3.060044 2.135322 3.035327 3.385655 4.015685 9 H 3.328657 2.151963 3.449880 3.860465 4.234106 10 C 2.881776 2.541795 1.502007 2.489447 3.952459 11 H 3.860526 3.447832 2.156450 3.333473 4.943550 12 H 3.375315 3.031997 2.126648 3.049181 4.356174 13 H 3.444577 3.922130 1.086547 2.133306 4.300644 14 H 2.131009 1.086958 3.922232 3.443971 2.503205 15 C 3.830869 4.677880 3.883908 3.238527 4.000750 16 H 4.180261 4.938483 3.568922 3.284860 4.568140 17 C 3.885243 4.534264 4.553339 3.789844 3.921563 18 H 4.275795 4.627958 4.980040 4.364897 4.408297 19 O 3.949586 5.077111 4.231907 3.323490 3.833467 20 O 4.048778 4.853697 5.268445 4.221051 3.698014 21 C 4.076201 5.179766 5.099146 3.957339 3.614238 22 H 5.162212 6.271094 6.105057 4.995109 4.646096 23 H 3.551612 4.731216 4.912082 3.635068 2.877484 6 7 8 9 10 6 H 0.000000 7 C 3.960755 0.000000 8 H 4.372428 1.111304 0.000000 9 H 4.949231 1.107111 1.767746 0.000000 10 C 3.497298 1.541680 2.178538 2.177257 0.000000 11 H 4.243549 2.174301 2.359217 2.644647 1.108030 12 H 4.008401 2.182093 3.052556 2.369564 1.111707 13 H 2.507558 3.495128 3.868237 4.340088 2.200943 14 H 4.306194 2.202762 2.670565 2.434132 3.494017 15 C 2.786635 5.097672 4.867554 6.198342 4.991270 16 H 2.908202 5.063149 4.805678 6.163573 4.694551 17 C 3.559499 5.110150 4.738354 6.151365 5.398745 18 H 4.354505 5.076632 4.505182 6.047676 5.569808 19 O 2.485822 5.742308 5.749224 6.821836 5.537551 20 O 3.837462 5.767818 5.564007 6.754347 6.170414 21 C 3.242786 6.139680 6.150999 7.156878 6.255253 22 H 4.194351 7.229218 7.207368 8.250829 7.310809 23 H 2.958649 5.861145 6.048260 6.806956 6.024229 11 12 13 14 15 11 H 0.000000 12 H 1.771984 0.000000 13 H 2.439431 2.657356 0.000000 14 H 4.338822 3.865100 5.007316 0.000000 15 C 5.320560 5.907777 4.063585 5.416845 0.000000 16 H 4.845566 5.620274 3.502210 5.802070 1.067818 17 C 5.767519 6.366011 4.974892 5.043798 1.345857 18 H 5.832420 6.598764 5.469242 5.012853 2.244162 19 O 6.046404 6.283682 4.372057 5.796228 1.403939 20 O 6.723934 7.023109 5.782887 5.187953 2.259690 21 C 6.891180 6.979478 5.471550 5.658637 2.289886 22 H 7.912541 8.032271 6.382928 6.716972 2.996286 23 H 6.802373 6.619141 5.402345 5.142247 2.991721 16 17 18 19 20 16 H 0.000000 17 C 2.246246 0.000000 18 H 2.898349 1.067804 0.000000 19 O 2.065402 2.260771 3.321526 0.000000 20 O 3.320875 1.401707 2.065884 2.333647 0.000000 21 C 3.260938 2.289372 3.261790 1.458474 1.459090 22 H 3.901168 2.995480 3.904746 2.083482 2.079525 23 H 3.896161 2.988557 3.889751 2.083993 2.082343 21 22 23 21 C 0.000000 22 H 1.096762 0.000000 23 H 1.096604 1.868756 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 1.090157 0.779411 0.981760 2 6 0 2.061842 1.445564 0.338567 3 6 0 1.874339 -1.380678 0.169272 4 6 0 0.929015 -0.663254 0.798603 5 1 0 0.400758 1.271761 1.661584 6 1 0 0.012254 -1.117559 1.179962 7 6 0 3.006693 0.760446 -0.607218 8 1 0 2.649998 0.924348 -1.646882 9 1 0 4.007075 1.232012 -0.556648 10 6 0 3.138178 -0.753149 -0.345455 11 1 0 3.470752 -1.256029 -1.275098 12 1 0 3.940295 -0.933572 0.402841 13 1 0 1.793967 -2.455162 0.029240 14 1 0 2.201277 2.517909 0.448620 15 6 0 -1.821088 -0.849587 -0.901476 16 1 0 -1.352899 -1.714388 -1.317594 17 6 0 -2.047414 0.421490 -1.281568 18 1 0 -1.827617 1.025769 -2.134060 19 8 0 -2.341615 -1.081245 0.381657 20 8 0 -2.740807 1.119736 -0.283349 21 6 0 -2.937888 0.177802 0.813402 22 1 0 -4.016438 0.024799 0.940702 23 1 0 -2.383049 0.543917 1.685557 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1438201 0.5498725 0.5152137 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.7983990528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999046 -0.043022 0.000894 -0.007400 Ang= -5.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578945761483E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9984 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 0.000553853 0.000201313 0.000261009 2 6 0.000405885 0.000431966 -0.000470922 3 6 -0.000501101 0.000485206 0.000489169 4 6 0.000625986 -0.002266320 -0.001178078 5 1 -0.000704050 0.000286973 -0.000163115 6 1 0.000628300 0.000819592 0.000186923 7 6 -0.000111130 -0.000682201 0.000182347 8 1 -0.000688412 0.000494550 0.000362528 9 1 0.000194703 -0.000068667 0.000180174 10 6 0.000159618 0.000416321 -0.000217005 11 1 -0.000304145 -0.000214249 0.000529649 12 1 0.000080788 0.000014087 0.000039743 13 1 -0.000254076 0.000049892 -0.000105599 14 1 0.000084050 0.000008021 -0.000092051 15 6 -0.000261104 0.000779281 -0.000776723 16 1 0.000366002 0.000021722 -0.000111533 17 6 0.000817550 -0.001329729 -0.000350016 18 1 -0.000200828 0.000198102 -0.000232266 19 8 -0.000272493 -0.000067891 0.000686337 20 8 -0.000264146 0.000381654 0.000834378 21 6 -0.000028182 0.000447181 -0.001018837 22 1 -0.000303847 -0.000255473 0.000495871 23 1 -0.000023220 -0.000151333 0.000468017 ------------------------------------------------------------------- Cartesian Forces: Max 0.002266320 RMS 0.000538433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001232418 RMS 0.000248078 Search for a local minimum. Step number 60 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 58 59 60 DE= -5.04D-05 DEPred=-4.15D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.29D-01 DXNew= 1.2405D+00 1.2860D+00 Trust test= 1.21D+00 RLast= 4.29D-01 DXMaxT set to 1.24D+00 ITU= 1 1 1 0 1 0 1 0 -1 1 -1 1 1 -1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 0 0 0 0 0 0 0 0 0 1 0 -1 1 ITU= 0 0 -1 -1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00019 0.00026 0.00096 0.00321 0.00384 Eigenvalues --- 0.00583 0.00827 0.00881 0.01176 0.01348 Eigenvalues --- 0.01686 0.01776 0.01872 0.01905 0.02129 Eigenvalues --- 0.02303 0.02887 0.02996 0.03750 0.04833 Eigenvalues --- 0.04972 0.05069 0.05562 0.06184 0.06451 Eigenvalues --- 0.07174 0.07772 0.08007 0.09520 0.10919 Eigenvalues --- 0.11697 0.12157 0.15247 0.16127 0.16420 Eigenvalues --- 0.18533 0.18869 0.21005 0.21783 0.23364 Eigenvalues --- 0.29158 0.30281 0.31097 0.31499 0.32363 Eigenvalues --- 0.32631 0.32751 0.33796 0.34115 0.34185 Eigenvalues --- 0.34663 0.35062 0.35207 0.36026 0.36943 Eigenvalues --- 0.37284 0.39174 0.41259 0.44291 0.49028 Eigenvalues --- 0.58312 0.64732 0.94499 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-1.35234760D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03157 1.02265 -1.94957 0.49348 0.40187 Iteration 1 RMS(Cart)= 0.04408720 RMS(Int)= 0.00107255 Iteration 2 RMS(Cart)= 0.00126443 RMS(Int)= 0.00067371 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00067371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53648 0.00003 -0.00055 0.00024 -0.00023 2.53625 R2 2.76495 0.00073 -0.00068 -0.00017 -0.00084 2.76411 R3 2.05263 0.00044 -0.00090 0.00040 0.00016 2.05279 R4 2.83877 -0.00070 -0.00140 0.00080 -0.00007 2.83870 R5 2.05405 0.00000 0.00021 -0.00003 0.00018 2.05423 R6 2.53842 -0.00123 0.00048 -0.00005 0.00020 2.53863 R7 2.83838 -0.00002 0.00050 -0.00008 0.00016 2.83854 R8 2.05328 -0.00001 0.00015 0.00003 0.00018 2.05345 R9 2.06342 -0.00055 0.00188 -0.00093 0.00066 2.06408 R10 5.43766 -0.00015 -0.01242 -0.04739 -0.05965 5.37800 R11 5.59104 0.00033 0.01672 -0.00038 0.01618 5.60722 R12 2.10006 0.00005 -0.00005 0.00012 -0.00034 2.09972 R13 2.09214 0.00018 0.00010 0.00039 0.00049 2.09263 R14 2.91335 -0.00011 0.00004 0.00067 0.00056 2.91391 R15 8.51356 0.00005 0.09799 0.09592 0.19318 8.70673 R16 2.09387 -0.00041 0.00001 0.00071 0.00059 2.09446 R17 2.10082 0.00008 -0.00033 0.00027 -0.00006 2.10076 R18 9.15679 -0.00008 0.04310 0.01862 0.06226 9.21906 R19 2.01788 0.00017 -0.00039 0.00000 -0.00010 2.01778 R20 2.54330 -0.00064 0.00017 -0.00076 0.00010 2.54340 R21 2.65306 0.00067 -0.00048 -0.00023 -0.00006 2.65300 R22 2.01786 0.00022 -0.00027 -0.00009 -0.00002 2.01784 R23 2.64884 0.00093 -0.00016 0.00034 -0.00047 2.64837 R24 2.75612 -0.00012 -0.00017 -0.00009 -0.00029 2.75583 R25 2.75728 -0.00014 0.00093 0.00006 0.00064 2.75792 R26 2.07258 0.00035 -0.00006 -0.00018 -0.00024 2.07234 R27 2.07228 0.00028 -0.00030 0.00044 0.00006 2.07234 A1 2.10493 0.00001 0.00050 0.00019 0.00022 2.10515 A2 2.13461 0.00010 -0.00025 -0.00015 0.00070 2.13531 A3 2.04359 -0.00011 -0.00026 -0.00004 -0.00092 2.04267 A4 2.13020 -0.00037 0.00108 0.00023 0.00123 2.13143 A5 2.13409 0.00031 -0.00058 -0.00016 -0.00071 2.13337 A6 2.01862 0.00006 -0.00047 -0.00007 -0.00048 2.01814 A7 2.12889 -0.00006 0.00044 0.00029 0.00080 2.12969 A8 2.13706 -0.00016 0.00019 -0.00027 -0.00011 2.13695 A9 2.01665 0.00023 -0.00062 -0.00002 -0.00067 2.01598 A10 2.10337 0.00012 -0.00083 0.00061 0.00020 2.10357 A11 2.04765 -0.00053 0.00035 -0.00056 -0.00051 2.04714 A12 2.13208 0.00040 0.00046 -0.00005 0.00029 2.13237 A13 2.09970 0.00027 0.01263 0.02102 0.03331 2.13301 A14 2.10106 0.00063 0.00153 0.00140 0.00170 2.10276 A15 1.89638 -0.00049 0.00251 -0.00089 0.00236 1.89874 A16 1.92338 -0.00011 -0.00058 -0.00047 -0.00144 1.92193 A17 1.97633 0.00034 0.00041 0.00070 0.00130 1.97763 A18 1.84413 0.00019 -0.00195 -0.00016 -0.00158 1.84255 A19 1.90818 0.00020 0.00015 0.00104 -0.00054 1.90764 A20 1.91066 -0.00013 -0.00066 -0.00026 -0.00028 1.91038 A21 2.00809 0.00036 -0.01424 -0.01744 -0.03412 1.97397 A22 1.97861 -0.00001 0.00052 0.00088 0.00108 1.97969 A23 1.92886 -0.00020 -0.00058 0.00026 -0.00047 1.92839 A24 1.88455 0.00010 0.00111 -0.00126 -0.00021 1.88435 A25 1.90575 0.00020 -0.00102 0.00081 -0.00039 1.90536 A26 1.91257 -0.00003 -0.00015 -0.00029 0.00005 1.91262 A27 1.84888 -0.00006 0.00013 -0.00052 -0.00014 1.84875 A28 1.31966 0.00023 -0.00233 -0.00790 -0.01139 1.30827 A29 2.38701 0.00014 0.00021 -0.00001 0.00064 2.38764 A30 1.96610 -0.00010 -0.00045 0.00004 -0.00079 1.96531 A31 1.93008 -0.00004 0.00026 -0.00002 0.00015 1.93023 A32 1.93526 -0.00001 0.00942 0.01828 0.02630 1.96156 A33 2.38229 0.00016 -0.00069 -0.00083 -0.00023 2.38206 A34 1.93107 0.00000 -0.00004 0.00001 -0.00023 1.93084 A35 1.96977 -0.00016 0.00074 0.00082 0.00047 1.97024 A36 1.67650 -0.00022 -0.01212 -0.01650 -0.02967 1.64683 A37 1.85427 0.00008 0.00006 0.00037 0.00012 1.85439 A38 1.85515 -0.00005 -0.00021 0.00007 0.00027 1.85541 A39 1.85413 0.00002 -0.00008 -0.00045 -0.00035 1.85378 A40 1.89228 0.00005 -0.00093 0.00021 -0.00005 1.89223 A41 1.89314 -0.00003 0.00179 -0.00083 0.00008 1.89322 A42 1.88613 0.00034 -0.00073 0.00042 -0.00079 1.88534 A43 1.89015 -0.00011 -0.00148 0.00091 -0.00068 1.88947 A44 2.03960 -0.00024 0.00131 -0.00029 0.00162 2.04122 A45 0.87289 -0.00012 -0.00024 0.00336 0.00258 0.87547 A46 2.17403 0.00004 -0.00727 -0.01631 -0.02511 2.14892 A47 1.65713 0.00017 0.00193 0.00113 0.00354 1.66067 D1 0.01828 -0.00001 -0.00379 0.00076 -0.00357 0.01470 D2 3.13314 0.00002 -0.00234 0.00127 -0.00164 3.13150 D3 -3.13462 0.00003 -0.00483 0.00100 -0.00430 -3.13893 D4 -0.01976 0.00006 -0.00337 0.00150 -0.00237 -0.02213 D5 0.19545 -0.00002 0.00120 -0.00318 -0.00167 0.19378 D6 -2.93216 -0.00004 0.00294 -0.00397 -0.00014 -2.93230 D7 -2.93541 -0.00006 0.00218 -0.00340 -0.00099 -2.93640 D8 0.22017 -0.00008 0.00392 -0.00419 0.00054 0.22071 D9 2.44606 0.00011 0.00727 0.02232 0.03035 2.47641 D10 -0.70646 0.00015 0.00627 0.02255 0.02965 -0.67681 D11 1.72003 0.00016 0.00746 0.00474 0.01102 1.73105 D12 -2.55030 0.00006 0.00624 0.00378 0.00968 -2.54063 D13 -0.40366 0.00004 0.00524 0.00359 0.00916 -0.39451 D14 -1.39649 0.00013 0.00610 0.00427 0.00921 -1.38728 D15 0.61636 0.00002 0.00488 0.00331 0.00787 0.62423 D16 2.76300 0.00000 0.00388 0.00312 0.00735 2.77035 D17 0.02207 0.00004 -0.00044 0.00086 0.00051 0.02258 D18 -3.13419 0.00005 -0.00227 0.00169 -0.00111 -3.13530 D19 3.12521 0.00012 -0.00012 0.00083 0.00095 3.12616 D20 -0.03105 0.00013 -0.00195 0.00166 -0.00067 -0.03172 D21 -0.40775 0.00005 0.00217 0.00339 0.00533 -0.40242 D22 -2.55375 -0.00005 0.00357 0.00149 0.00541 -2.54834 D23 1.71462 0.00008 0.00309 0.00269 0.00595 1.72057 D24 2.76981 -0.00001 0.00186 0.00342 0.00491 2.77472 D25 0.62381 -0.00011 0.00326 0.00153 0.00499 0.62880 D26 -1.39101 0.00001 0.00278 0.00273 0.00553 -1.38548 D27 0.35715 -0.00007 -0.02041 -0.02802 -0.04840 0.30875 D28 -2.77022 -0.00009 -0.01864 -0.02883 -0.04684 -2.81705 D29 0.58614 -0.00016 -0.00940 -0.02180 -0.03176 0.55438 D30 -0.52779 -0.00026 -0.02223 -0.04851 -0.07184 -0.59963 D31 -0.44921 -0.00007 0.01703 0.02659 0.04388 -0.40533 D32 1.85662 -0.00012 0.00491 -0.00047 0.00252 1.85915 D33 -0.61151 -0.00039 0.02556 0.02956 0.05401 -0.55750 D34 -2.67518 -0.00012 0.02601 0.03064 0.05535 -2.61983 D35 1.55330 -0.00017 0.02778 0.03052 0.05682 1.61011 D36 0.56836 0.00007 -0.00438 -0.00539 -0.00973 0.55863 D37 2.72706 -0.00005 -0.00553 -0.00382 -0.00987 2.71718 D38 -1.53825 -0.00003 -0.00604 -0.00415 -0.01023 -1.54848 D39 -1.54870 0.00033 -0.00797 -0.00546 -0.01324 -1.56195 D40 0.61000 0.00021 -0.00912 -0.00389 -0.01338 0.59661 D41 2.62788 0.00023 -0.00962 -0.00422 -0.01374 2.61414 D42 2.72201 0.00006 -0.00533 -0.00570 -0.01090 2.71111 D43 -1.40248 -0.00006 -0.00648 -0.00413 -0.01104 -1.41352 D44 0.61540 -0.00004 -0.00699 -0.00446 -0.01139 0.60401 D45 -0.45556 -0.00004 -0.03497 -0.04106 -0.07452 -0.53008 D46 0.52051 0.00011 0.01568 0.02085 0.03715 0.55766 D47 -1.66733 0.00013 0.01614 0.01898 0.03637 -1.63096 D48 2.55755 0.00009 0.01677 0.01920 0.03658 2.59413 D49 0.61815 -0.00023 -0.02413 -0.03534 -0.06052 0.55763 D50 1.28709 0.00012 0.02393 0.02683 0.05047 1.33755 D51 -1.85215 0.00033 0.02072 0.02708 0.04790 -1.80426 D52 -0.01725 0.00013 -0.00273 0.00278 0.00019 -0.01706 D53 3.13696 0.00018 -0.00300 0.00187 -0.00025 3.13670 D54 3.12203 -0.00008 0.00043 0.00254 0.00272 3.12474 D55 -0.00695 -0.00003 0.00016 0.00162 0.00228 -0.00467 D56 3.13865 -0.00009 0.00144 -0.00298 -0.00225 3.13640 D57 -0.00123 0.00007 -0.00091 -0.00280 -0.00412 -0.00535 D58 -1.12452 -0.00008 0.01637 0.02235 0.03877 -1.08576 D59 2.00426 -0.00013 0.01665 0.02327 0.03921 2.04347 D60 0.01209 -0.00002 0.00067 0.00027 0.00056 0.01265 D61 -3.12008 0.00001 0.00047 -0.00040 0.00024 -3.11984 D62 0.00842 -0.00008 0.00127 0.00285 0.00429 0.01271 D63 2.03195 0.00035 -0.00007 0.00321 0.00317 2.03512 D64 -2.02019 0.00006 0.00215 0.00243 0.00522 -2.01497 D65 -0.01234 0.00006 -0.00119 -0.00194 -0.00301 -0.01535 D66 -2.04001 -0.00016 0.00029 -0.00216 -0.00240 -2.04240 D67 2.01829 -0.00002 0.00013 -0.00269 -0.00344 2.01486 D68 1.09273 0.00001 -0.00539 0.00061 -0.00648 1.08625 D69 0.33099 0.00004 -0.01171 -0.01468 -0.02711 0.30388 D70 -0.91248 0.00007 -0.00547 0.00110 -0.00575 -0.91823 D71 -1.67422 0.00010 -0.01179 -0.01420 -0.02638 -1.70060 D72 -3.04616 -0.00013 -0.00425 0.00000 -0.00531 -3.05146 D73 2.47529 -0.00010 -0.01057 -0.01530 -0.02593 2.44936 Item Value Threshold Converged? Maximum Force 0.001232 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.153615 0.001800 NO RMS Displacement 0.044560 0.001200 NO Predicted change in Energy=-2.748383D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950551 0.646032 1.098318 2 6 0 1.967555 1.373689 0.610959 3 6 0 1.841622 -1.427750 0.178695 4 6 0 0.830584 -0.775788 0.776545 5 1 0 0.192177 1.070513 1.750013 6 1 0 -0.111099 -1.268574 1.028414 7 6 0 3.011738 0.782329 -0.292649 8 1 0 2.762286 1.039770 -1.344360 9 1 0 3.995201 1.252159 -0.096876 10 6 0 3.138176 -0.748627 -0.158969 11 1 0 3.560032 -1.162219 -1.096730 12 1 0 3.871720 -0.993642 0.639594 13 1 0 1.791399 -2.486303 -0.061574 14 1 0 2.077127 2.433699 0.825572 15 6 0 -1.793887 -0.670789 -1.144681 16 1 0 -1.278347 -1.460492 -1.645387 17 6 0 -2.028714 0.637316 -1.357254 18 1 0 -1.771381 1.359416 -2.100585 19 8 0 -2.390730 -1.091150 0.054500 20 8 0 -2.801635 1.175251 -0.319323 21 6 0 -3.042541 0.084501 0.619910 22 1 0 -4.122784 -0.101218 0.654345 23 1 0 -2.550338 0.332461 1.567993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342126 0.000000 3 C 2.437271 2.837389 0.000000 4 C 1.462704 2.437288 1.343383 0.000000 5 H 1.086288 2.131039 3.380981 2.182666 0.000000 6 H 2.190366 3.387717 2.135528 1.092265 2.466578 7 C 2.490352 1.502175 2.544757 2.885885 3.493628 8 H 3.066608 2.136907 3.042363 3.394990 4.022630 9 H 3.326526 2.151081 3.449023 3.858787 4.231666 10 C 2.882975 2.543102 1.502091 2.490162 3.953782 11 H 3.859715 3.447175 2.156420 3.332923 4.942821 12 H 3.381152 3.038244 2.126540 3.052003 4.362661 13 H 3.444401 3.922101 1.086640 2.133418 4.300035 14 H 2.130568 1.087054 3.922334 3.443411 2.503180 15 C 3.781138 4.627160 3.942239 3.254226 3.918652 16 H 4.115015 4.864109 3.614216 3.283621 4.482986 17 C 3.860820 4.515117 4.647919 3.837389 3.843843 18 H 4.260377 4.618692 5.100707 4.428001 4.331989 19 O 3.907879 5.037830 4.247533 3.316273 3.770803 20 O 4.045822 4.863124 5.346352 4.266204 3.640883 21 C 4.060662 5.173311 5.131922 3.970608 3.565494 22 H 5.147254 6.266535 6.128628 5.000583 4.603513 23 H 3.546146 4.734071 4.931309 3.644893 2.845916 6 7 8 9 10 6 H 0.000000 7 C 3.962767 0.000000 8 H 4.383475 1.111125 0.000000 9 H 4.947937 1.107370 1.766750 0.000000 10 C 3.498287 1.541974 2.178259 2.177497 0.000000 11 H 4.243200 2.174498 2.355096 2.649208 1.108340 12 H 4.011186 2.182366 3.049866 2.366698 1.111675 13 H 2.508074 3.496653 3.875739 4.339827 2.200639 14 H 4.305381 2.202485 2.668536 2.434329 3.496048 15 C 2.812733 5.092302 4.870790 6.189440 5.030202 16 H 2.923784 5.026427 4.761159 6.129166 4.714007 17 C 3.605702 5.153695 4.807891 6.184994 5.482106 18 H 4.410613 5.145861 4.607406 6.105721 5.684846 19 O 2.485298 5.728621 5.749018 6.803979 5.543618 20 O 3.876553 5.826697 5.659176 6.800910 6.245669 21 C 3.254388 6.162306 6.202170 7.169869 6.285063 22 H 4.194791 7.251128 7.259536 8.264239 7.334996 23 H 2.967212 5.882266 6.099677 6.816284 6.042379 11 12 13 14 15 11 H 0.000000 12 H 1.772114 0.000000 13 H 2.439838 2.654696 0.000000 14 H 4.338765 3.873219 5.007504 0.000000 15 C 5.376639 5.948696 4.162149 5.338961 0.000000 16 H 4.878514 5.653519 3.603344 5.703470 1.067763 17 C 5.877098 6.439143 5.101867 4.984944 1.345909 18 H 5.982502 6.700004 5.624991 4.952525 2.244102 19 O 6.061514 6.290479 4.410230 5.742897 1.403909 20 O 6.821945 7.082181 5.879572 5.166895 2.259344 21 C 6.935065 6.997842 5.517284 5.636669 2.289843 22 H 7.950953 8.044174 6.417065 6.700301 2.997443 23 H 6.831650 6.622938 5.426933 5.136130 2.989537 16 17 18 19 20 16 H 0.000000 17 C 2.246524 0.000000 18 H 2.898649 1.067796 0.000000 19 O 2.064807 2.260908 3.321635 0.000000 20 O 3.320541 1.401457 2.065971 2.333487 0.000000 21 C 3.260514 2.289678 3.262261 1.458321 1.459427 22 H 3.902207 2.996180 3.905404 2.083216 2.079143 23 H 3.893386 2.986989 3.888428 2.083939 2.082164 21 22 23 21 C 0.000000 22 H 1.096632 0.000000 23 H 1.096636 1.869603 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 1.062939 0.727428 0.979333 2 6 0 2.027400 1.437592 0.373707 3 6 0 1.923935 -1.387089 0.126225 4 6 0 0.947042 -0.713469 0.755984 5 1 0 0.346291 1.181124 1.658007 6 1 0 0.035946 -1.203030 1.107092 7 6 0 3.013801 0.805623 -0.566590 8 1 0 2.683154 0.992478 -1.610790 9 1 0 3.999761 1.301151 -0.473834 10 6 0 3.179031 -0.711833 -0.348158 11 1 0 3.538979 -1.177627 -1.287247 12 1 0 3.973618 -0.895223 0.407370 13 1 0 1.876577 -2.459320 -0.043666 14 1 0 2.132030 2.510522 0.513566 15 6 0 -1.812531 -0.768232 -0.967890 16 1 0 -1.319964 -1.580384 -1.455646 17 6 0 -2.087337 0.520281 -1.243004 18 1 0 -1.898997 1.197672 -2.046657 19 8 0 -2.311833 -1.120678 0.296008 20 8 0 -2.792398 1.111370 -0.185845 21 6 0 -2.942949 0.078713 0.834392 22 1 0 -4.014012 -0.120174 0.960364 23 1 0 -2.387526 0.393188 1.726143 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1637908 0.5457389 0.5103976 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.5495950550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999570 -0.028939 -0.000132 -0.004807 Ang= -3.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579385847485E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9984 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 0.000519866 0.000296519 0.000395888 2 6 0.000536414 0.000523246 -0.000510411 3 6 -0.000567335 0.000573442 0.000491424 4 6 0.000646355 -0.002703766 -0.001336895 5 1 -0.000713396 0.000395297 -0.000269387 6 1 0.000764490 0.000870378 0.000106389 7 6 0.000027571 -0.000780746 0.000208276 8 1 -0.000890332 0.000548745 0.000361060 9 1 0.000164663 -0.000121898 0.000208631 10 6 0.000072572 0.000475682 -0.000225271 11 1 -0.000370805 -0.000166576 0.000648778 12 1 0.000072812 0.000034353 0.000038119 13 1 -0.000277785 0.000058382 -0.000104388 14 1 0.000116364 -0.000000470 -0.000097740 15 6 -0.000410337 0.000745848 -0.000793234 16 1 0.000459472 0.000024989 -0.000157305 17 6 0.001014716 -0.001504316 -0.000434837 18 1 -0.000203602 0.000211638 -0.000202915 19 8 -0.000162305 -0.000084915 0.000764612 20 8 -0.000375782 0.000474023 0.001070013 21 6 0.000011823 0.000625196 -0.001247060 22 1 -0.000324885 -0.000303685 0.000587516 23 1 -0.000110552 -0.000191366 0.000498737 ------------------------------------------------------------------- Cartesian Forces: Max 0.002703766 RMS 0.000624444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001419641 RMS 0.000284447 Search for a local minimum. Step number 61 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 60 61 DE= -4.40D-05 DEPred=-2.75D-05 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 2.0863D+00 9.4253D-01 Trust test= 1.60D+00 RLast= 3.14D-01 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 0 1 0 1 0 -1 1 -1 1 1 -1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 0 -1 0 0 0 0 0 0 0 0 0 1 0 -1 ITU= 1 0 0 -1 -1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00011 0.00022 0.00096 0.00337 0.00401 Eigenvalues --- 0.00571 0.00824 0.00931 0.01176 0.01345 Eigenvalues --- 0.01681 0.01768 0.01865 0.01905 0.02118 Eigenvalues --- 0.02293 0.02862 0.03002 0.03737 0.04832 Eigenvalues --- 0.04988 0.05072 0.05479 0.06144 0.06476 Eigenvalues --- 0.07141 0.07771 0.08004 0.09547 0.10073 Eigenvalues --- 0.11741 0.12100 0.14823 0.16110 0.16219 Eigenvalues --- 0.17842 0.18844 0.20462 0.21821 0.23395 Eigenvalues --- 0.29175 0.30289 0.31143 0.31541 0.32378 Eigenvalues --- 0.32631 0.32698 0.33634 0.33872 0.34120 Eigenvalues --- 0.34529 0.35012 0.35141 0.35611 0.36941 Eigenvalues --- 0.37324 0.37488 0.41423 0.42589 0.47615 Eigenvalues --- 0.58181 0.62673 0.86533 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-2.33091602D-05. DidBck=F Rises=F RFO-DIIS coefs: 5.14742 -4.28237 -2.15149 1.54397 0.74248 Iteration 1 RMS(Cart)= 0.15336010 RMS(Int)= 0.05373064 Iteration 2 RMS(Cart)= 0.04113495 RMS(Int)= 0.02979152 Iteration 3 RMS(Cart)= 0.01771972 RMS(Int)= 0.01256698 Iteration 4 RMS(Cart)= 0.01130084 RMS(Int)= 0.00544412 Iteration 5 RMS(Cart)= 0.00006657 RMS(Int)= 0.00544396 Iteration 6 RMS(Cart)= 0.00000034 RMS(Int)= 0.00544396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53625 0.00009 -0.00042 -0.00030 0.00099 2.53724 R2 2.76411 0.00097 0.00006 -0.00041 -0.00061 2.76350 R3 2.05279 0.00043 0.00293 -0.00222 0.00863 2.06142 R4 2.83870 -0.00081 0.00207 -0.00174 0.00692 2.84562 R5 2.05423 -0.00001 -0.00010 -0.00008 -0.00018 2.05406 R6 2.53863 -0.00142 -0.00100 0.00044 -0.00146 2.53716 R7 2.83854 -0.00006 0.00101 -0.00121 -0.00103 2.83751 R8 2.05345 -0.00002 0.00039 0.00028 0.00067 2.05412 R9 2.06408 -0.00068 -0.00040 -0.00116 -0.00292 2.06116 R10 5.37800 -0.00015 -0.10957 -0.14567 -0.25158 5.12642 R11 5.60722 0.00041 0.12264 -0.05854 0.06322 5.67044 R12 2.09972 0.00006 -0.00052 -0.00065 -0.00269 2.09703 R13 2.09263 0.00013 0.00159 -0.00065 0.00094 2.09356 R14 2.91391 -0.00021 -0.00116 0.00020 -0.00074 2.91316 R15 8.70673 0.00000 0.67177 0.19651 0.86063 9.56736 R16 2.09446 -0.00053 0.00105 -0.00297 -0.00225 2.09221 R17 2.10076 0.00007 0.00022 0.00039 0.00061 2.10137 R18 9.21906 -0.00013 0.32244 0.00779 0.33282 9.55187 R19 2.01778 0.00021 0.00054 0.00029 0.00157 2.01935 R20 2.54340 -0.00067 -0.00003 -0.00130 0.00306 2.54646 R21 2.65300 0.00065 0.00105 0.00148 0.00796 2.66096 R22 2.01784 0.00022 0.00093 -0.00088 0.00285 2.02069 R23 2.64837 0.00110 0.00119 -0.00072 -0.00677 2.64160 R24 2.75583 -0.00007 -0.00161 0.00170 -0.00030 2.75552 R25 2.75792 -0.00025 0.00054 -0.00192 -0.00382 2.75410 R26 2.07234 0.00039 0.00034 -0.00040 -0.00006 2.07227 R27 2.07234 0.00021 0.00217 -0.00124 0.00136 2.07370 A1 2.10515 0.00000 0.00010 0.00092 -0.00267 2.10248 A2 2.13531 0.00009 0.00356 -0.00242 0.01426 2.14957 A3 2.04267 -0.00009 -0.00367 0.00151 -0.01159 2.03108 A4 2.13143 -0.00044 -0.00022 0.00070 0.00053 2.13196 A5 2.13337 0.00038 -0.00012 0.00035 0.00014 2.13351 A6 2.01814 0.00006 0.00030 -0.00105 -0.00064 2.01749 A7 2.12969 -0.00007 0.00072 -0.00031 0.00068 2.13036 A8 2.13695 -0.00018 -0.00078 0.00026 -0.00070 2.13624 A9 2.01598 0.00026 0.00017 -0.00003 0.00009 2.01607 A10 2.10357 0.00010 0.00156 -0.00050 0.00495 2.10852 A11 2.04714 -0.00056 -0.00585 0.00202 -0.01012 2.03702 A12 2.13237 0.00046 0.00425 -0.00145 0.00515 2.13752 A13 2.13301 0.00026 0.11216 0.04906 0.15220 2.28521 A14 2.10276 0.00066 0.01349 0.00399 0.00548 2.10825 A15 1.89874 -0.00055 -0.00222 -0.00129 0.00132 1.90006 A16 1.92193 -0.00013 -0.00063 -0.00159 -0.00481 1.91713 A17 1.97763 0.00038 0.00328 -0.00030 0.00394 1.98157 A18 1.84255 0.00025 0.00055 0.00020 0.00261 1.84515 A19 1.90764 0.00021 -0.00033 0.00281 -0.00587 1.90177 A20 1.91038 -0.00016 -0.00096 0.00024 0.00268 1.91306 A21 1.97397 0.00038 -0.09368 -0.05258 -0.15699 1.81698 A22 1.97969 0.00004 0.00061 0.00191 0.00111 1.98081 A23 1.92839 -0.00024 -0.00026 -0.00206 -0.00415 1.92424 A24 1.88435 0.00013 -0.00156 0.00024 -0.00131 1.88304 A25 1.90536 0.00019 0.00168 0.00120 0.00261 1.90797 A26 1.91262 -0.00007 -0.00032 -0.00032 0.00165 1.91427 A27 1.84875 -0.00006 -0.00028 -0.00119 0.00000 1.84874 A28 1.30827 0.00022 -0.05290 -0.02394 -0.08603 1.22225 A29 2.38764 0.00013 0.00379 -0.00231 0.00174 2.38938 A30 1.96531 -0.00005 -0.00380 0.00303 -0.00155 1.96376 A31 1.93023 -0.00009 0.00000 -0.00072 -0.00020 1.93003 A32 1.96156 -0.00006 0.06570 0.04676 0.09655 2.05811 A33 2.38206 0.00018 0.00088 0.00070 0.00999 2.39205 A34 1.93084 0.00006 -0.00134 0.00141 -0.00177 1.92907 A35 1.97024 -0.00025 0.00049 -0.00206 -0.00819 1.96204 A36 1.64683 -0.00024 -0.09389 -0.04618 -0.14579 1.50104 A37 1.85439 0.00008 0.00105 -0.00095 -0.00377 1.85062 A38 1.85541 -0.00014 0.00121 -0.00028 0.00442 1.85984 A39 1.85378 0.00008 -0.00107 0.00053 0.00118 1.85496 A40 1.89223 0.00007 -0.00008 0.00304 0.00959 1.90182 A41 1.89322 -0.00008 -0.00076 -0.00171 -0.01052 1.88270 A42 1.88534 0.00039 0.00274 -0.00054 -0.00407 1.88127 A43 1.88947 -0.00013 0.00040 -0.00036 0.00253 1.89200 A44 2.04122 -0.00030 -0.00128 -0.00083 0.00136 2.04258 A45 0.87547 -0.00010 -0.00601 0.01728 0.00402 0.87949 A46 2.14892 0.00005 -0.08345 -0.05815 -0.14685 2.00208 A47 1.66067 0.00015 -0.00352 -0.00503 -0.00001 1.66066 D1 0.01470 -0.00002 -0.00236 0.00113 -0.00495 0.00976 D2 3.13150 0.00003 -0.00199 0.00097 -0.00363 3.12787 D3 -3.13893 0.00001 -0.00050 0.00216 -0.00449 3.13977 D4 -0.02213 0.00006 -0.00012 0.00200 -0.00317 -0.02530 D5 0.19378 -0.00001 -0.00603 -0.00393 -0.00668 0.18710 D6 -2.93230 -0.00007 -0.00387 -0.00900 -0.00562 -2.93792 D7 -2.93640 -0.00003 -0.00784 -0.00488 -0.00728 -2.94368 D8 0.22071 -0.00010 -0.00569 -0.00995 -0.00622 0.21449 D9 2.47641 0.00019 0.09854 0.08035 0.18970 2.66611 D10 -0.67681 0.00022 0.10037 0.08135 0.19019 -0.48662 D11 1.73105 0.00016 0.01208 0.00570 0.01261 1.74366 D12 -2.54063 0.00007 0.01104 0.00434 0.01384 -2.52678 D13 -0.39451 0.00004 0.01165 0.00324 0.01653 -0.37797 D14 -1.38728 0.00011 0.01172 0.00584 0.01137 -1.37591 D15 0.62423 0.00002 0.01068 0.00448 0.01260 0.63683 D16 2.77035 -0.00001 0.01130 0.00338 0.01529 2.78563 D17 0.02258 0.00003 0.00313 0.00219 0.00477 0.02735 D18 -3.13530 0.00009 0.00081 0.00755 0.00351 -3.13180 D19 3.12616 0.00010 0.00676 -0.00046 0.00689 3.13305 D20 -0.03172 0.00016 0.00445 0.00489 0.00562 -0.02610 D21 -0.40242 0.00004 0.00699 0.00180 0.00716 -0.39526 D22 -2.54834 -0.00006 0.00456 0.00041 0.00609 -2.54225 D23 1.72057 0.00007 0.00591 0.00280 0.00905 1.72962 D24 2.77472 -0.00002 0.00361 0.00428 0.00520 2.77992 D25 0.62880 -0.00011 0.00118 0.00289 0.00413 0.63293 D26 -1.38548 0.00002 0.00253 0.00528 0.00708 -1.37839 D27 0.30875 -0.00009 -0.14333 -0.08482 -0.22400 0.08475 D28 -2.81705 -0.00016 -0.14113 -0.08999 -0.22291 -3.03996 D29 0.55438 -0.00022 -0.10412 -0.07499 -0.18596 0.36842 D30 -0.59963 -0.00031 -0.18363 -0.15504 -0.34741 -0.94704 D31 -0.40533 -0.00003 0.13486 0.08377 0.21722 -0.18812 D32 1.85915 -0.00006 0.02862 -0.00394 0.01310 1.87224 D33 -0.55750 -0.00047 0.12801 0.08598 0.20624 -0.35126 D34 -2.61983 -0.00017 0.12967 0.08837 0.20980 -2.41003 D35 1.61011 -0.00022 0.13055 0.08659 0.20818 1.81829 D36 0.55863 0.00011 -0.01342 -0.00428 -0.01701 0.54162 D37 2.71718 -0.00003 -0.01208 -0.00471 -0.01965 2.69753 D38 -1.54848 -0.00003 -0.01164 -0.00564 -0.01727 -1.56574 D39 -1.56195 0.00041 -0.01263 -0.00445 -0.01712 -1.57907 D40 0.59661 0.00027 -0.01130 -0.00487 -0.01976 0.57685 D41 2.61414 0.00027 -0.01086 -0.00581 -0.01738 2.59676 D42 2.71111 0.00009 -0.01264 -0.00638 -0.01845 2.69266 D43 -1.41352 -0.00005 -0.01131 -0.00680 -0.02110 -1.43461 D44 0.60401 -0.00006 -0.01087 -0.00774 -0.01871 0.58530 D45 -0.53008 -0.00004 -0.16352 -0.12721 -0.28335 -0.81344 D46 0.55766 0.00008 0.09089 0.05852 0.15087 0.70853 D47 -1.63096 0.00006 0.08910 0.05667 0.15049 -1.48047 D48 2.59413 0.00008 0.08877 0.05709 0.14722 2.74136 D49 0.55763 -0.00024 -0.16016 -0.11588 -0.27791 0.27972 D50 1.33755 0.00012 0.14379 0.07465 0.21622 1.55378 D51 -1.80426 0.00038 0.13693 0.08509 0.22172 -1.58253 D52 -0.01706 0.00015 0.00602 0.01355 0.02085 0.00379 D53 3.13670 0.00020 0.00199 0.00741 0.01658 -3.12990 D54 3.12474 -0.00011 0.01279 0.00326 0.01543 3.14017 D55 -0.00467 -0.00006 0.00875 -0.00288 0.01115 0.00648 D56 3.13640 -0.00007 -0.00516 -0.00530 -0.01639 3.12001 D57 -0.00535 0.00012 -0.01019 0.00233 -0.01238 -0.01773 D58 -1.08576 -0.00012 0.09073 0.06188 0.14829 -0.93747 D59 2.04347 -0.00017 0.09482 0.06814 0.15265 2.19612 D60 0.01265 -0.00003 -0.00349 0.00219 -0.00501 0.00764 D61 -3.11984 0.00001 -0.00650 -0.00242 -0.00829 -3.12813 D62 0.01271 -0.00012 0.00767 -0.00092 0.00886 0.02157 D63 2.03512 0.00040 0.01026 0.00019 0.00942 2.04454 D64 -2.01497 0.00002 0.00813 0.00006 0.01044 -2.00453 D65 -0.01535 0.00010 -0.00277 -0.00070 -0.00269 -0.01804 D66 -2.04240 -0.00021 -0.00348 -0.00422 -0.01241 -2.05481 D67 2.01486 -0.00001 -0.00400 -0.00259 -0.01306 2.00179 D68 1.08625 0.00004 -0.03672 0.00886 -0.04558 1.04066 D69 0.30388 0.00007 -0.06457 -0.04025 -0.10895 0.19494 D70 -0.91823 0.00005 -0.03527 0.00931 -0.04284 -0.96107 D71 -1.70060 0.00007 -0.06313 -0.03980 -0.10620 -1.80680 D72 -3.05146 -0.00015 -0.03828 0.01091 -0.04045 -3.09191 D73 2.44936 -0.00013 -0.06613 -0.03820 -0.10381 2.34555 Item Value Threshold Converged? Maximum Force 0.001420 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.712954 0.001800 NO RMS Displacement 0.195129 0.001200 NO Predicted change in Energy=-2.475514D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.873059 0.602122 0.869306 2 6 0 1.895753 1.329634 0.392301 3 6 0 1.953248 -1.506826 0.287992 4 6 0 0.860924 -0.851795 0.712681 5 1 0 0.023297 1.039990 1.394799 6 1 0 -0.075702 -1.361767 0.941442 7 6 0 3.059084 0.700918 -0.328062 8 1 0 2.913140 0.823965 -1.421221 9 1 0 3.991435 1.248280 -0.086230 10 6 0 3.241802 -0.796918 -0.012515 11 1 0 3.762120 -1.288362 -0.857222 12 1 0 3.910427 -0.915252 0.868097 13 1 0 1.975334 -2.587155 0.169867 14 1 0 1.928430 2.412427 0.481590 15 6 0 -1.795088 -0.416131 -1.183175 16 1 0 -1.204579 -1.083213 -1.773258 17 6 0 -2.184760 0.872209 -1.247748 18 1 0 -2.049293 1.698547 -1.912750 19 8 0 -2.305094 -1.030026 -0.023077 20 8 0 -2.968190 1.203541 -0.138465 21 6 0 -3.054025 0.002797 0.683046 22 1 0 -4.108585 -0.293573 0.734026 23 1 0 -2.544026 0.197173 1.635047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342650 0.000000 3 C 2.439753 2.838959 0.000000 4 C 1.462379 2.435599 1.342608 0.000000 5 H 1.090856 2.143592 3.381716 2.178475 0.000000 6 H 2.182250 3.381099 2.136510 1.090721 2.446175 7 C 2.494425 1.505837 2.544903 2.885476 3.507025 8 H 3.075331 2.140010 3.045553 3.401955 4.040771 9 H 3.324881 2.151161 3.447442 3.853397 4.240631 10 C 2.888921 2.549107 1.501548 2.489477 3.964030 11 H 3.860246 3.449426 2.152036 3.327480 4.946880 12 H 3.395295 3.053655 2.125331 3.054119 4.382940 13 H 3.446116 3.923907 1.086992 2.132611 4.297335 14 H 2.131040 1.086959 3.924110 3.442109 2.519338 15 C 3.516892 4.376314 4.171806 3.292183 3.474588 16 H 3.760330 4.485926 3.794742 3.240332 4.006526 17 C 3.728958 4.421491 5.014121 4.011442 3.447713 18 H 4.181163 4.583966 5.580145 4.676162 3.958435 19 O 3.682515 4.836078 4.296228 3.255270 3.422973 20 O 4.016529 4.894441 5.634581 4.428427 3.365508 21 C 3.976917 5.132770 5.244789 4.007248 3.324495 22 H 5.063334 6.229258 6.198124 5.000809 4.391749 23 H 3.525169 4.747476 4.994361 3.680324 2.712786 6 7 8 9 10 6 H 0.000000 7 C 3.961464 0.000000 8 H 4.392355 1.109702 0.000000 9 H 4.940653 1.107865 1.767757 0.000000 10 C 3.497844 1.541580 2.172495 2.179500 0.000000 11 H 4.239039 2.175203 2.345376 2.661121 1.107149 12 H 4.011730 2.183481 3.043097 2.366046 1.111998 13 H 2.510707 3.497695 3.879018 4.340600 2.200489 14 H 4.297970 2.205261 2.667125 2.435908 3.502710 15 C 2.892146 5.053910 4.874620 6.120245 5.185142 16 H 2.953227 4.842576 4.551579 5.939737 4.790875 17 C 3.772443 5.326637 5.101079 6.295708 5.810280 18 H 4.626770 5.440774 5.062829 6.326872 6.150929 19 O 2.451640 5.644785 5.711573 6.696338 5.551802 20 O 4.014162 6.051166 6.031549 6.959965 6.525465 21 C 3.286216 6.235368 6.380386 7.195937 6.384417 22 H 4.177105 7.313859 7.429577 8.286161 7.405327 23 H 3.000668 5.958390 6.286041 6.839582 6.097416 11 12 13 14 15 11 H 0.000000 12 H 1.771421 0.000000 13 H 2.436058 2.650919 0.000000 14 H 4.341736 3.892448 5.009510 0.000000 15 C 5.634678 6.083563 4.556330 4.963544 0.000000 16 H 5.054632 5.759188 4.018634 5.207646 1.068596 17 C 6.339240 6.695007 5.593139 4.720298 1.347529 18 H 6.618783 7.076957 6.237159 4.697315 2.251392 19 O 6.129733 6.280133 4.558941 5.479772 1.408119 20 O 7.212715 7.267587 6.237216 5.081610 2.256307 21 C 7.106289 7.027136 5.680286 5.538209 2.289805 22 H 8.091333 8.044191 6.526320 6.620552 3.007150 23 H 6.941592 6.594366 5.506709 5.122566 2.979836 16 17 18 19 20 16 H 0.000000 17 C 2.249575 0.000000 18 H 2.910531 1.069305 0.000000 19 O 2.068114 2.265568 3.328875 0.000000 20 O 3.318450 1.397874 2.058516 2.332773 0.000000 21 C 3.260874 2.288988 3.259327 1.458160 1.457406 22 H 3.917047 2.997930 3.900597 2.090011 2.074390 23 H 3.879440 2.982492 3.884038 2.076651 2.082796 21 22 23 21 C 0.000000 22 H 1.096600 0.000000 23 H 1.097354 1.870966 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.938355 0.536163 0.895184 2 6 0 1.880153 1.394319 0.471754 3 6 0 2.118547 -1.390632 -0.025145 4 6 0 1.012899 -0.880605 0.540550 5 1 0 0.094716 0.835946 1.518377 6 1 0 0.127498 -1.484203 0.744036 7 6 0 3.036978 0.955114 -0.386385 8 1 0 2.817645 1.212318 -1.443351 9 1 0 3.943995 1.532345 -0.119008 10 6 0 3.336935 -0.553919 -0.289887 11 1 0 3.836763 -0.888179 -1.219523 12 1 0 4.063743 -0.739512 0.530994 13 1 0 2.204810 -2.440832 -0.291957 14 1 0 1.846534 2.454849 0.707606 15 6 0 -1.775453 -0.391872 -1.140135 16 1 0 -1.178775 -0.928626 -1.845662 17 6 0 -2.252578 0.861282 -1.006754 18 1 0 -2.212307 1.776924 -1.557563 19 8 0 -2.172981 -1.191436 -0.051342 20 8 0 -2.987949 0.982509 0.175865 21 6 0 -2.944622 -0.320440 0.827388 22 1 0 -3.972306 -0.697830 0.890426 23 1 0 -2.392168 -0.218236 1.770009 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2862691 0.5331869 0.4933198 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.2359142931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993762 -0.109828 0.001592 -0.019276 Ang= -12.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580252309799E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9984 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 0.000567859 0.001079632 0.000834450 2 6 0.000597874 -0.000635283 -0.000641776 3 6 -0.000674858 0.000201967 0.000391308 4 6 0.000414340 -0.002494709 -0.000849481 5 1 0.001672617 0.000690329 -0.001808044 6 1 0.000039459 -0.000126574 -0.000057086 7 6 -0.001501143 0.000204603 0.001513653 8 1 -0.001113674 0.001131755 -0.000322716 9 1 -0.000042592 -0.000429018 0.000134215 10 6 -0.000067397 0.000484483 0.000712729 11 1 0.000139218 -0.000079396 0.000055739 12 1 0.000058318 0.000196884 -0.000079677 13 1 -0.000216438 0.000070200 -0.000045163 14 1 0.000272515 -0.000160760 -0.000088576 15 6 -0.001456769 0.001055100 0.000229795 16 1 0.000007443 0.000321849 0.000040534 17 6 0.002922363 -0.003700315 -0.001655387 18 1 0.000355906 -0.000876197 -0.000254358 19 8 0.000374080 0.001851631 -0.002170874 20 8 -0.002106819 0.002242824 0.002869055 21 6 0.000437055 -0.000234701 0.000020631 22 1 0.000049409 -0.001069754 0.000440950 23 1 -0.000728767 0.000275453 0.000730078 ------------------------------------------------------------------- Cartesian Forces: Max 0.003700315 RMS 0.001104171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003320444 RMS 0.000583743 Search for a local minimum. Step number 62 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 62 DE= -8.66D-05 DEPred=-2.48D-05 R= 3.50D+00 TightC=F SS= 1.41D+00 RLast= 1.39D+00 DXNew= 2.0863D+00 4.1832D+00 Trust test= 3.50D+00 RLast= 1.39D+00 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 0 1 0 1 0 -1 1 -1 1 1 -1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 0 -1 0 0 0 0 0 0 0 0 0 1 0 ITU= -1 1 0 0 -1 -1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00014 0.00039 0.00099 0.00325 0.00448 Eigenvalues --- 0.00556 0.00811 0.00844 0.01149 0.01377 Eigenvalues --- 0.01659 0.01740 0.01847 0.01910 0.02100 Eigenvalues --- 0.02244 0.02930 0.03072 0.03679 0.04787 Eigenvalues --- 0.05012 0.05126 0.05382 0.05827 0.06620 Eigenvalues --- 0.07137 0.07724 0.08051 0.09275 0.09919 Eigenvalues --- 0.11781 0.12102 0.14843 0.16074 0.16153 Eigenvalues --- 0.17814 0.18570 0.20013 0.21832 0.23586 Eigenvalues --- 0.29163 0.29990 0.30484 0.31286 0.31846 Eigenvalues --- 0.32369 0.32635 0.33072 0.33852 0.34118 Eigenvalues --- 0.34510 0.35017 0.35189 0.35493 0.36621 Eigenvalues --- 0.36849 0.37383 0.41754 0.42835 0.47563 Eigenvalues --- 0.57435 0.62838 0.85066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-9.10154589D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49464 -0.40030 -0.78194 3.13333 -1.44573 Iteration 1 RMS(Cart)= 0.16594529 RMS(Int)= 0.04569539 Iteration 2 RMS(Cart)= 0.03350485 RMS(Int)= 0.02336025 Iteration 3 RMS(Cart)= 0.01750499 RMS(Int)= 0.00820200 Iteration 4 RMS(Cart)= 0.00530809 RMS(Int)= 0.00628639 Iteration 5 RMS(Cart)= 0.00002970 RMS(Int)= 0.00628637 Iteration 6 RMS(Cart)= 0.00000014 RMS(Int)= 0.00628637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53724 -0.00101 -0.00059 -0.00077 -0.00353 2.53372 R2 2.76350 0.00143 0.00294 0.00020 0.00338 2.76687 R3 2.06142 -0.00105 -0.00560 -0.00045 -0.01226 2.04916 R4 2.84562 -0.00236 -0.00426 -0.00087 -0.01155 2.83407 R5 2.05406 -0.00016 -0.00077 0.00001 -0.00076 2.05330 R6 2.53716 -0.00149 0.00099 -0.00100 0.00199 2.53915 R7 2.83751 0.00003 0.00229 -0.00077 0.00331 2.84082 R8 2.05412 -0.00007 -0.00093 0.00015 -0.00078 2.05334 R9 2.06116 -0.00038 0.00036 -0.00107 -0.00036 2.06080 R10 5.12642 0.00098 0.35715 -0.00273 0.35332 5.47974 R11 5.67044 0.00001 -0.08608 0.10525 0.01834 5.68878 R12 2.09703 0.00049 0.00336 -0.00030 0.00628 2.10331 R13 2.09356 -0.00022 -0.00201 0.00071 -0.00130 2.09226 R14 2.91316 -0.00019 -0.00070 -0.00139 -0.00205 2.91111 R15 9.56736 -0.00095 -0.85697 0.18770 -0.66162 8.90574 R16 2.09221 -0.00003 -0.00044 0.00008 0.00030 2.09251 R17 2.10137 -0.00005 -0.00004 0.00033 0.00029 2.10167 R18 9.55187 0.00041 -0.16507 0.04929 -0.11965 9.43222 R19 2.01935 -0.00004 -0.00145 0.00056 -0.00266 2.01669 R20 2.54646 -0.00254 -0.00362 -0.00023 -0.00944 2.53702 R21 2.66096 -0.00152 -0.00453 -0.00077 -0.01077 2.65019 R22 2.02069 -0.00032 -0.00109 -0.00054 -0.00352 2.01717 R23 2.64160 0.00332 0.00598 0.00199 0.01521 2.65681 R24 2.75552 0.00003 0.00046 -0.00014 0.00074 2.75627 R25 2.75410 0.00014 0.00083 -0.00013 0.00456 2.75866 R26 2.07227 0.00026 0.00057 0.00061 0.00118 2.07346 R27 2.07370 0.00019 0.00009 -0.00005 0.00040 2.07410 A1 2.10248 0.00042 0.00164 0.00048 0.00528 2.10776 A2 2.14957 -0.00048 -0.00672 -0.00281 -0.02386 2.12571 A3 2.03108 0.00005 0.00513 0.00233 0.01863 2.04971 A4 2.13196 -0.00014 -0.00650 0.00131 -0.00411 2.12785 A5 2.13351 0.00036 0.00378 -0.00072 0.00266 2.13618 A6 2.01749 -0.00022 0.00259 -0.00056 0.00131 2.01880 A7 2.13036 -0.00041 -0.00503 0.00069 -0.00459 2.12578 A8 2.13624 0.00001 0.00141 -0.00034 0.00124 2.13748 A9 2.01607 0.00040 0.00359 -0.00031 0.00333 2.01940 A10 2.10852 -0.00040 -0.00399 0.00023 -0.00721 2.10131 A11 2.03702 0.00006 0.00126 0.00168 0.00744 2.04446 A12 2.13752 0.00035 0.00278 -0.00189 -0.00012 2.13741 A13 2.28521 -0.00009 -0.17318 0.03435 -0.13609 2.14912 A14 2.10825 0.00002 0.01256 -0.01263 0.01438 2.12263 A15 1.90006 -0.00017 -0.01242 0.00238 -0.01783 1.88223 A16 1.91713 -0.00006 0.00817 -0.00122 0.00973 1.92686 A17 1.98157 0.00021 -0.00780 0.00210 -0.00629 1.97528 A18 1.84515 0.00011 0.00504 -0.00216 -0.00005 1.84510 A19 1.90177 0.00009 0.00807 0.00028 0.02153 1.92330 A20 1.91306 -0.00019 -0.00023 -0.00164 -0.00652 1.90654 A21 1.81698 0.00021 0.18744 -0.03257 0.16974 1.98671 A22 1.98081 0.00031 -0.00720 0.00265 -0.00300 1.97781 A23 1.92424 -0.00038 0.00453 0.00009 0.00624 1.93047 A24 1.88304 0.00008 0.00206 -0.00100 0.00193 1.88496 A25 1.90797 0.00006 0.00246 -0.00102 0.00278 1.91075 A26 1.91427 -0.00019 -0.00138 -0.00033 -0.00546 1.90882 A27 1.84874 0.00009 -0.00005 -0.00061 -0.00263 1.84612 A28 1.22225 0.00010 0.06982 -0.01592 0.06380 1.28605 A29 2.38938 0.00009 -0.00268 0.00163 -0.00415 2.38523 A30 1.96376 0.00006 0.00209 -0.00038 0.00425 1.96801 A31 1.93003 -0.00015 0.00059 -0.00126 -0.00009 1.92994 A32 2.05811 -0.00024 -0.13095 0.02042 -0.09680 1.96131 A33 2.39205 -0.00021 -0.00481 -0.00110 -0.01751 2.37454 A34 1.92907 0.00069 0.00106 0.00062 0.00310 1.93216 A35 1.96204 -0.00049 0.00375 0.00048 0.01444 1.97648 A36 1.50104 -0.00008 0.13699 -0.01569 0.12938 1.63042 A37 1.85062 0.00122 0.00170 0.00179 0.00699 1.85761 A38 1.85984 -0.00135 -0.00317 -0.00047 -0.00699 1.85284 A39 1.85496 -0.00043 -0.00002 -0.00073 -0.00282 1.85213 A40 1.90182 0.00002 -0.00631 -0.00023 -0.01292 1.88889 A41 1.88270 0.00036 0.00551 0.00164 0.01557 1.89827 A42 1.88127 0.00026 0.00560 0.00212 0.01317 1.89444 A43 1.89200 0.00013 0.00055 -0.00003 0.00028 1.89228 A44 2.04258 -0.00036 -0.00494 -0.00266 -0.01263 2.02995 A45 0.87949 0.00013 -0.01691 -0.00993 -0.01830 0.86119 A46 2.00208 -0.00005 0.15057 -0.02710 0.13439 2.13646 A47 1.66066 0.00015 0.01715 -0.01635 -0.00707 1.65359 D1 0.00976 -0.00009 0.01323 -0.00278 0.01583 0.02559 D2 3.12787 0.00010 0.00665 -0.00114 0.00912 3.13700 D3 3.13977 -0.00019 0.01877 -0.00281 0.02394 -3.11947 D4 -0.02530 0.00000 0.01219 -0.00117 0.01724 -0.00806 D5 0.18710 0.00004 0.01545 -0.00632 0.00544 0.19254 D6 -2.93792 -0.00013 0.01125 -0.00750 -0.00538 -2.94330 D7 -2.94368 0.00014 0.01027 -0.00626 -0.00206 -2.94574 D8 0.21449 -0.00003 0.00607 -0.00744 -0.01288 0.20161 D9 2.66611 0.00062 -0.17224 0.03069 -0.15783 2.50828 D10 -0.48662 0.00053 -0.16691 0.03065 -0.15004 -0.63666 D11 1.74366 0.00022 -0.05252 0.01684 -0.02812 1.71554 D12 -2.52678 0.00022 -0.04904 0.01492 -0.03294 -2.55973 D13 -0.37797 0.00008 -0.04880 0.01336 -0.03864 -0.41661 D14 -1.37591 0.00004 -0.04638 0.01531 -0.02186 -1.39778 D15 0.63683 0.00004 -0.04290 0.01339 -0.02669 0.61014 D16 2.78563 -0.00010 -0.04266 0.01183 -0.03238 2.75325 D17 0.02735 0.00008 -0.00369 0.00332 -0.00065 0.02670 D18 -3.13180 0.00026 0.00071 0.00461 0.01083 -3.12097 D19 3.13305 0.00006 -0.00446 0.00462 -0.00124 3.13180 D20 -0.02610 0.00023 -0.00006 0.00591 0.01024 -0.01586 D21 -0.39526 0.00000 -0.03215 0.00740 -0.02230 -0.41756 D22 -2.54225 -0.00002 -0.03356 0.00675 -0.02851 -2.57076 D23 1.72962 0.00003 -0.03710 0.00799 -0.02979 1.69983 D24 2.77992 0.00003 -0.03140 0.00619 -0.02172 2.75820 D25 0.63293 0.00002 -0.03281 0.00554 -0.02793 0.60500 D26 -1.37839 0.00006 -0.03635 0.00677 -0.02921 -1.40760 D27 0.08475 -0.00023 0.24878 -0.02852 0.21615 0.30090 D28 -3.03996 -0.00040 0.24456 -0.02975 0.20515 -2.83481 D29 0.36842 -0.00038 0.17449 -0.02934 0.15385 0.52227 D30 -0.94704 -0.00075 0.34077 -0.02486 0.32769 -0.61934 D31 -0.18812 0.00036 -0.23002 0.03160 -0.19852 -0.38664 D32 1.87224 0.00011 -0.02455 0.01315 0.00339 1.87564 D33 -0.35126 -0.00051 -0.23930 0.01076 -0.22154 -0.57280 D34 -2.41003 -0.00042 -0.24532 0.01216 -0.22401 -2.63404 D35 1.81829 -0.00030 -0.25186 0.01509 -0.22720 1.59110 D36 0.54162 0.00020 0.05631 -0.01490 0.04078 0.58240 D37 2.69753 -0.00003 0.05894 -0.01367 0.04886 2.74639 D38 -1.56574 0.00001 0.05948 -0.01517 0.04421 -1.52153 D39 -1.57907 0.00020 0.07165 -0.01956 0.05241 -1.52666 D40 0.57685 -0.00002 0.07428 -0.01833 0.06049 0.63734 D41 2.59676 0.00002 0.07482 -0.01983 0.05584 2.65260 D42 2.69266 0.00012 0.06122 -0.01623 0.04408 2.73674 D43 -1.43461 -0.00010 0.06386 -0.01500 0.05217 -1.38245 D44 0.58530 -0.00006 0.06439 -0.01650 0.04752 0.63281 D45 -0.81344 0.00071 0.32549 -0.00118 0.31264 -0.50079 D46 0.70853 0.00026 -0.16110 0.01161 -0.15409 0.55444 D47 -1.48047 0.00009 -0.15681 0.00889 -0.15659 -1.63706 D48 2.74136 0.00023 -0.15640 0.01014 -0.15014 2.59121 D49 0.27972 0.00020 0.26564 -0.01428 0.25736 0.53708 D50 1.55378 0.00027 -0.21511 0.02226 -0.19234 1.36144 D51 -1.58253 0.00048 -0.21438 0.02423 -0.19258 -1.77512 D52 0.00379 0.00028 -0.00868 0.00272 -0.00739 -0.00360 D53 -3.12990 0.00035 -0.00884 0.00127 -0.01555 3.13773 D54 3.14017 0.00008 -0.00939 0.00077 -0.00714 3.13303 D55 0.00648 0.00015 -0.00956 -0.00068 -0.01530 -0.00883 D56 3.12001 -0.00037 0.01487 -0.00227 0.01913 3.13914 D57 -0.01773 -0.00022 0.01541 -0.00083 0.01896 0.00124 D58 -0.93747 -0.00069 -0.18913 0.01793 -0.16798 -1.10546 D59 2.19612 -0.00076 -0.18897 0.01941 -0.15972 2.03640 D60 0.00764 -0.00003 -0.00048 0.00189 0.00492 0.01256 D61 -3.12813 0.00002 -0.00057 0.00082 -0.00110 -3.12923 D62 0.02157 0.00019 -0.01506 0.00193 -0.01522 0.00635 D63 2.04454 0.00028 -0.01164 0.00390 -0.00769 2.03685 D64 -2.00453 0.00009 -0.01836 0.00154 -0.02169 -2.02622 D65 -0.01804 -0.00008 0.00975 -0.00230 0.00676 -0.01128 D66 -2.05481 -0.00002 0.01435 -0.00270 0.01678 -2.03804 D67 2.00179 0.00018 0.01640 -0.00078 0.02353 2.02532 D68 1.04066 -0.00077 0.04771 -0.03332 0.03184 1.07250 D69 0.19494 -0.00101 0.12947 -0.02106 0.11305 0.30799 D70 -0.96107 -0.00052 0.04460 -0.03329 0.02691 -0.93416 D71 -1.80680 -0.00076 0.12635 -0.02103 0.10813 -1.69867 D72 -3.09191 -0.00070 0.04022 -0.03419 0.01821 -3.07369 D73 2.34555 -0.00095 0.12198 -0.02193 0.09943 2.44498 Item Value Threshold Converged? Maximum Force 0.003320 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.692513 0.001800 NO RMS Displacement 0.189476 0.001200 NO Predicted change in Energy=-6.168728D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979880 0.647109 1.083988 2 6 0 2.009256 1.368176 0.616922 3 6 0 1.861991 -1.430109 0.163606 4 6 0 0.848621 -0.772959 0.752386 5 1 0 0.217881 1.084320 1.719648 6 1 0 -0.097574 -1.255928 0.998784 7 6 0 3.049416 0.773377 -0.284994 8 1 0 2.788057 1.044540 -1.332366 9 1 0 4.036870 1.235870 -0.092954 10 6 0 3.169621 -0.756098 -0.145784 11 1 0 3.616429 -1.176755 -1.067490 12 1 0 3.882637 -0.997004 0.673032 13 1 0 1.804368 -2.485348 -0.088997 14 1 0 2.130309 2.424079 0.842804 15 6 0 -1.845897 -0.663426 -1.150515 16 1 0 -1.332375 -1.449675 -1.657465 17 6 0 -2.088828 0.639850 -1.362312 18 1 0 -1.848286 1.353400 -2.118895 19 8 0 -2.420009 -1.081691 0.058715 20 8 0 -2.852945 1.179981 -0.313023 21 6 0 -3.075786 0.088811 0.630783 22 1 0 -4.153075 -0.112717 0.683150 23 1 0 -2.581848 0.342784 1.577447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340784 0.000000 3 C 2.437224 2.838587 0.000000 4 C 1.464167 2.439238 1.343661 0.000000 5 H 1.084370 2.122641 3.383300 2.186988 0.000000 6 H 2.188543 3.386808 2.137231 1.090530 2.468991 7 C 2.484560 1.499724 2.542945 2.882848 3.483227 8 H 3.044047 2.123911 3.036349 3.378003 3.990261 9 H 3.328216 2.152358 3.450125 3.861984 4.230032 10 C 2.876856 2.537855 1.503299 2.488781 3.947119 11 H 3.860924 3.449192 2.158203 3.337029 4.942745 12 H 3.361249 3.017744 2.128404 3.043311 4.342551 13 H 3.444991 3.923002 1.086581 2.133929 4.304726 14 H 2.130558 1.086558 3.922763 3.445570 2.494232 15 C 3.833474 4.702493 4.007885 3.300524 3.943556 16 H 4.154346 4.927435 3.677044 3.319950 4.497701 17 C 3.924462 4.608917 4.714034 3.885432 3.875169 18 H 4.330800 4.729222 5.169515 4.476491 4.367593 19 O 3.949580 5.092330 4.297431 3.355657 3.795888 20 O 4.114139 4.953908 5.410209 4.318641 3.683867 21 C 4.118922 5.243531 5.187197 4.019752 3.609003 22 H 5.204347 6.338119 6.179519 5.045560 4.648922 23 H 3.608603 4.801278 4.988967 3.700503 2.899755 6 7 8 9 10 6 H 0.000000 7 C 3.958499 0.000000 8 H 4.365006 1.113025 0.000000 9 H 4.949199 1.107179 1.769826 0.000000 10 C 3.497775 1.540494 2.189947 2.173212 0.000000 11 H 4.250832 2.176423 2.385479 2.635764 1.107309 12 H 4.001904 2.178605 3.063923 2.365639 1.112154 13 H 2.512394 3.493973 3.869589 4.339533 2.203961 14 H 4.304677 2.200342 2.658407 2.433610 3.488697 15 C 2.833227 5.174709 4.942038 6.271579 5.116003 16 H 2.935630 5.101541 4.827500 6.203921 4.799395 17 C 3.624063 5.251666 4.893739 6.284161 5.574934 18 H 4.426455 5.261854 4.712717 6.225216 5.789866 19 O 2.511531 5.785674 5.794818 6.861878 5.602838 20 O 3.904684 5.916416 5.733961 6.893555 6.328323 21 C 3.288388 6.231001 6.257158 7.240815 6.349963 22 H 4.225357 7.321089 7.319895 8.336439 7.397496 23 H 3.010373 5.946867 6.147792 6.884422 6.103807 11 12 13 14 15 11 H 0.000000 12 H 1.769913 0.000000 13 H 2.439965 2.667406 0.000000 14 H 4.338639 3.847504 5.007691 0.000000 15 C 5.487021 6.021021 4.215525 5.414446 0.000000 16 H 4.991314 5.729963 3.656756 5.766064 1.067187 17 C 5.994742 6.517691 5.152200 5.084007 1.342535 18 H 6.113121 6.794316 5.674360 5.074173 2.237265 19 O 6.141332 6.333080 4.453923 5.797466 1.402423 20 O 6.926487 7.147001 5.930884 5.264650 2.261346 21 C 7.019368 7.042757 5.564196 5.709803 2.291618 22 H 8.035055 8.084227 6.458847 6.778034 2.998113 23 H 6.908207 6.663524 5.478526 5.203452 2.999310 16 17 18 19 20 16 H 0.000000 17 C 2.241751 0.000000 18 H 2.887268 1.067443 0.000000 19 O 2.064857 2.256701 3.316403 0.000000 20 O 3.321858 1.405924 2.073785 2.332549 0.000000 21 C 3.262284 2.291322 3.265987 1.458554 1.459822 22 H 3.901574 3.001897 3.913184 2.081429 2.086569 23 H 3.903683 2.995580 3.901590 2.088508 2.085251 21 22 23 21 C 0.000000 22 H 1.097227 0.000000 23 H 1.097565 1.864404 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 1.095649 0.739157 0.954622 2 6 0 2.072501 1.439478 0.360473 3 6 0 1.950344 -1.386554 0.123413 4 6 0 0.969797 -0.703352 0.737571 5 1 0 0.373767 1.210355 1.612435 6 1 0 0.054632 -1.181262 1.088756 7 6 0 3.055331 0.795755 -0.571641 8 1 0 2.711737 0.984859 -1.613279 9 1 0 4.044446 1.286231 -0.488404 10 6 0 3.217254 -0.717257 -0.331436 11 1 0 3.603401 -1.197884 -1.251230 12 1 0 3.993661 -0.886136 0.446740 13 1 0 1.896163 -2.458314 -0.047036 14 1 0 2.187937 2.510901 0.499529 15 6 0 -1.859620 -0.775822 -0.960252 16 1 0 -1.368719 -1.589375 -1.446089 17 6 0 -2.144568 0.504398 -1.247032 18 1 0 -1.975455 1.163777 -2.069257 19 8 0 -2.334019 -1.112466 0.315838 20 8 0 -2.840146 1.108712 -0.185149 21 6 0 -2.969932 0.086873 0.849299 22 1 0 -4.035987 -0.126722 0.996984 23 1 0 -2.412798 0.417544 1.735250 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1749908 0.5313433 0.4976624 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.3837078216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993247 0.114390 -0.003078 0.019149 Ang= 13.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579440276164E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9984 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 -0.000784631 -0.000624922 0.000375167 2 6 0.001227288 0.001405823 -0.000091871 3 6 -0.000564760 0.001094523 0.000467077 4 6 0.001501250 -0.001345770 -0.000674982 5 1 -0.001766389 -0.000180792 0.000837210 6 1 0.000097577 0.000414713 -0.000306994 7 6 0.000879952 0.000012734 -0.001059213 8 1 0.000272889 -0.001038065 0.000394730 9 1 0.000185968 0.000211964 0.000027899 10 6 -0.000440922 -0.000247603 -0.000404776 11 1 -0.000458690 -0.000021929 0.000128024 12 1 -0.000138963 -0.000180055 0.000071807 13 1 -0.000043270 0.000179892 0.000044618 14 1 -0.000063520 0.000329293 0.000011017 15 6 0.000368599 -0.001932483 0.000228522 16 1 0.000620520 -0.000559217 -0.000195892 17 6 -0.001264954 0.003062845 -0.000164984 18 1 -0.000420752 0.001040277 0.000292896 19 8 -0.000354449 -0.001191448 0.002176706 20 8 0.000885205 -0.001090161 -0.000490102 21 6 0.000059562 0.000727547 -0.001147517 22 1 -0.000160649 0.000266134 -0.000169310 23 1 0.000363138 -0.000333302 -0.000350032 ------------------------------------------------------------------- Cartesian Forces: Max 0.003062845 RMS 0.000825395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002975881 RMS 0.000480625 Search for a local minimum. Step number 63 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 60 61 62 63 DE= 8.12D-05 DEPred=-6.17D-05 R=-1.32D+00 Trust test=-1.32D+00 RLast= 1.25D+00 DXMaxT set to 1.04D+00 ITU= -1 1 1 1 1 1 0 1 0 1 0 -1 1 -1 1 1 -1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 0 0 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00014 0.00040 0.00092 0.00320 0.00424 Eigenvalues --- 0.00566 0.00718 0.00833 0.01175 0.01309 Eigenvalues --- 0.01681 0.01747 0.01856 0.01917 0.02135 Eigenvalues --- 0.02311 0.02811 0.03055 0.03709 0.04785 Eigenvalues --- 0.04951 0.05117 0.05174 0.05688 0.06391 Eigenvalues --- 0.07174 0.07677 0.08188 0.09163 0.10029 Eigenvalues --- 0.11792 0.11912 0.14009 0.16039 0.16145 Eigenvalues --- 0.17618 0.19152 0.20128 0.21801 0.23748 Eigenvalues --- 0.29141 0.30150 0.30605 0.30864 0.31679 Eigenvalues --- 0.32417 0.32807 0.33241 0.33912 0.34132 Eigenvalues --- 0.34367 0.34769 0.35289 0.35718 0.36673 Eigenvalues --- 0.36975 0.37209 0.41003 0.43277 0.47387 Eigenvalues --- 0.59167 0.66374 0.84247 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-5.91978945D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.48137 0.45125 -0.69440 0.15038 0.61140 Iteration 1 RMS(Cart)= 0.02088057 RMS(Int)= 0.00382535 Iteration 2 RMS(Cart)= 0.00024340 RMS(Int)= 0.00382263 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00382263 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00382263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53372 0.00204 0.00196 0.00066 0.00172 2.53543 R2 2.76687 0.00030 0.00019 0.00096 0.00098 2.76785 R3 2.04916 0.00115 0.00570 -0.00032 0.00147 2.05063 R4 2.83407 0.00100 0.00579 -0.00125 0.00103 2.83510 R5 2.05330 0.00032 -0.00014 0.00036 0.00022 2.05352 R6 2.53915 -0.00123 -0.00130 -0.00103 -0.00080 2.53836 R7 2.84082 -0.00043 -0.00116 -0.00011 0.00013 2.84096 R8 2.05334 -0.00018 0.00001 -0.00018 -0.00018 2.05316 R9 2.06080 0.00013 -0.00117 0.00119 0.00091 2.06172 R10 5.47974 -0.00065 -0.03603 0.03845 0.00153 5.48127 R11 5.68878 0.00034 -0.03939 0.07371 0.03495 5.72373 R12 2.10331 -0.00044 -0.00215 0.00015 0.00010 2.10341 R13 2.09226 0.00026 -0.00024 0.00017 -0.00006 2.09220 R14 2.91111 0.00007 -0.00004 0.00019 0.00029 2.91140 R15 8.90574 0.00071 0.00934 0.13136 0.14497 9.05072 R16 2.09251 -0.00011 -0.00121 0.00037 -0.00018 2.09233 R17 2.10167 0.00000 0.00006 -0.00033 -0.00027 2.10140 R18 9.43222 -0.00059 0.01174 0.08533 0.09442 9.52664 R19 2.01669 0.00048 0.00135 0.00019 0.00023 2.01692 R20 2.53702 0.00298 0.00382 0.00100 0.00141 2.53844 R21 2.65019 0.00097 0.00535 -0.00107 0.00085 2.65104 R22 2.01717 0.00039 0.00194 -0.00014 0.00020 2.01738 R23 2.65681 -0.00145 -0.00595 0.00111 -0.00099 2.65582 R24 2.75627 -0.00010 -0.00008 -0.00101 -0.00101 2.75526 R25 2.75866 -0.00031 -0.00332 -0.00010 -0.00147 2.75719 R26 2.07346 0.00010 -0.00010 0.00044 0.00034 2.07380 R27 2.07410 -0.00036 0.00024 -0.00083 -0.00036 2.07374 A1 2.10776 -0.00047 -0.00274 0.00028 -0.00022 2.10753 A2 2.12571 0.00062 0.01133 0.00025 0.00389 2.12960 A3 2.04971 -0.00014 -0.00859 -0.00052 -0.00366 2.04605 A4 2.12785 -0.00060 -0.00160 -0.00056 -0.00159 2.12626 A5 2.13618 0.00025 0.00080 0.00050 0.00111 2.13729 A6 2.01880 0.00035 0.00078 0.00003 0.00041 2.01921 A7 2.12578 0.00056 -0.00015 -0.00001 -0.00056 2.12521 A8 2.13748 -0.00033 -0.00026 -0.00005 -0.00009 2.13739 A9 2.01940 -0.00022 0.00042 0.00010 0.00067 2.02007 A10 2.10131 0.00040 0.00304 -0.00063 0.00014 2.10145 A11 2.04446 -0.00039 -0.00489 -0.00021 -0.00280 2.04166 A12 2.13741 -0.00002 0.00183 0.00084 0.00266 2.14006 A13 2.14912 0.00015 0.00410 0.01699 0.02425 2.17337 A14 2.12263 0.00030 -0.00242 0.00279 0.00890 2.13153 A15 1.88223 -0.00012 0.00176 0.00168 -0.00023 1.88200 A16 1.92686 -0.00010 -0.00122 0.00005 0.00060 1.92746 A17 1.97528 0.00012 -0.00002 0.00014 -0.00073 1.97455 A18 1.84510 0.00015 0.00418 -0.00059 0.00114 1.84624 A19 1.92330 -0.00012 -0.00850 -0.00097 -0.00134 1.92196 A20 1.90654 0.00007 0.00394 -0.00034 0.00066 1.90720 A21 1.98671 0.00010 -0.01382 -0.01008 -0.01162 1.97510 A22 1.97781 -0.00003 -0.00197 -0.00030 -0.00099 1.97682 A23 1.93047 0.00010 -0.00168 -0.00044 -0.00063 1.92984 A24 1.88496 0.00004 -0.00056 0.00075 0.00051 1.88547 A25 1.91075 -0.00009 0.00059 -0.00080 0.00012 1.91086 A26 1.90882 0.00004 0.00247 0.00056 0.00063 1.90945 A27 1.84612 -0.00006 0.00142 0.00032 0.00049 1.84660 A28 1.28605 0.00025 -0.01199 -0.00934 -0.01424 1.27181 A29 2.38523 0.00002 0.00114 0.00140 0.00093 2.38616 A30 1.96801 -0.00001 -0.00117 -0.00143 -0.00131 1.96670 A31 1.92994 -0.00002 0.00002 0.00002 0.00036 1.93030 A32 1.96131 -0.00011 -0.00490 0.00405 0.00829 1.96960 A33 2.37454 0.00041 0.00914 0.00067 0.00327 2.37781 A34 1.93216 -0.00058 -0.00137 0.00012 -0.00030 1.93187 A35 1.97648 0.00018 -0.00778 -0.00079 -0.00297 1.97351 A36 1.63042 0.00001 -0.01574 -0.00509 -0.01515 1.61528 A37 1.85761 -0.00090 -0.00351 -0.00014 -0.00173 1.85588 A38 1.85284 0.00051 0.00302 -0.00137 -0.00043 1.85242 A39 1.85213 0.00099 0.00182 0.00138 0.00212 1.85425 A40 1.88889 -0.00024 0.00589 -0.00201 -0.00010 1.88879 A41 1.89827 -0.00042 -0.00786 0.00180 -0.00064 1.89763 A42 1.89444 0.00003 -0.00397 0.00139 0.00053 1.89497 A43 1.89228 -0.00048 0.00130 -0.00215 -0.00099 1.89129 A44 2.02995 0.00021 0.00283 -0.00023 -0.00064 2.02931 A45 0.86119 0.00000 0.00075 -0.00943 -0.00510 0.85609 A46 2.13646 0.00033 -0.01686 -0.00479 -0.01270 2.12376 A47 1.65359 0.00008 0.00762 -0.01318 -0.01019 1.64340 D1 0.02559 0.00006 -0.00006 -0.00334 -0.00051 0.02508 D2 3.13700 -0.00010 -0.00102 -0.00451 -0.00299 3.13400 D3 -3.11947 0.00020 -0.00099 -0.00053 0.00211 -3.11736 D4 -0.00806 0.00004 -0.00195 -0.00170 -0.00038 -0.00844 D5 0.19254 0.00005 0.00252 0.00278 0.00332 0.19586 D6 -2.94330 0.00014 0.00506 0.00447 0.00424 -2.93905 D7 -2.94574 -0.00009 0.00331 0.00009 0.00081 -2.94492 D8 0.20161 0.00000 0.00586 0.00178 0.00173 0.20335 D9 2.50828 -0.00030 0.02344 0.00246 0.01879 2.52707 D10 -0.63666 -0.00016 0.02257 0.00518 0.02132 -0.61534 D11 1.71554 -0.00018 -0.01360 0.00107 -0.00706 1.70848 D12 -2.55973 -0.00012 -0.00828 0.00134 -0.00551 -2.56524 D13 -0.41661 -0.00002 -0.00408 0.00102 -0.00473 -0.42134 D14 -1.39778 -0.00003 -0.01270 0.00216 -0.00475 -1.40252 D15 0.61014 0.00003 -0.00738 0.00243 -0.00320 0.60694 D16 2.75325 0.00013 -0.00318 0.00211 -0.00242 2.75084 D17 0.02670 -0.00015 -0.00038 0.00025 -0.00025 0.02645 D18 -3.12097 -0.00024 -0.00313 -0.00154 -0.00124 -3.12221 D19 3.13180 -0.00004 -0.00008 0.00150 0.00039 3.13219 D20 -0.01586 -0.00013 -0.00282 -0.00028 -0.00060 -0.01647 D21 -0.41756 -0.00001 -0.00394 -0.00229 -0.00506 -0.42262 D22 -2.57076 0.00005 -0.00199 -0.00067 -0.00401 -2.57476 D23 1.69983 0.00004 -0.00248 -0.00125 -0.00454 1.69529 D24 2.75820 -0.00011 -0.00421 -0.00346 -0.00565 2.75255 D25 0.60500 -0.00005 -0.00226 -0.00184 -0.00459 0.60041 D26 -1.40760 -0.00006 -0.00275 -0.00242 -0.00512 -1.41272 D27 0.30090 0.00001 -0.01416 -0.01618 -0.03233 0.26857 D28 -2.83481 0.00010 -0.01156 -0.01444 -0.03138 -2.86618 D29 0.52227 0.00008 -0.01870 -0.00822 -0.02216 0.50011 D30 -0.61934 0.00034 -0.03973 0.01872 -0.01491 -0.63426 D31 -0.38664 -0.00020 0.01538 0.01485 0.02973 -0.35691 D32 1.87564 0.00018 -0.01169 0.02739 0.02510 1.90074 D33 -0.57280 0.00002 0.01258 -0.00138 0.01622 -0.55658 D34 -2.63404 0.00012 0.01093 -0.00196 0.01505 -2.61898 D35 1.59110 0.00002 0.00830 -0.00072 0.01431 1.60541 D36 0.58240 0.00005 0.00579 0.00187 0.00742 0.58981 D37 2.74639 0.00010 0.00265 0.00047 0.00597 2.75236 D38 -1.52153 0.00000 0.00606 0.00072 0.00697 -1.51456 D39 -1.52666 0.00021 0.00961 0.00032 0.00917 -1.51749 D40 0.63734 0.00026 0.00647 -0.00108 0.00772 0.64506 D41 2.65260 0.00016 0.00988 -0.00083 0.00873 2.66133 D42 2.73674 0.00007 0.00714 0.00178 0.00817 2.74491 D43 -1.38245 0.00011 0.00400 0.00037 0.00672 -1.37573 D44 0.63281 0.00002 0.00741 0.00062 0.00772 0.64054 D45 -0.50079 -0.00107 -0.02185 0.00731 -0.02186 -0.52265 D46 0.55444 -0.00045 0.01314 -0.00664 0.00318 0.55762 D47 -1.63706 -0.00042 0.01641 -0.00537 0.00481 -1.63225 D48 2.59121 -0.00039 0.01243 -0.00580 0.00374 2.59495 D49 0.53708 -0.00032 -0.02886 0.00621 -0.01861 0.51847 D50 1.36144 -0.00037 0.01267 0.00606 0.02019 1.38163 D51 -1.77512 -0.00027 0.01596 0.00726 0.02270 -1.75242 D52 -0.00360 -0.00010 0.00448 -0.00223 0.00146 -0.00214 D53 3.13773 -0.00011 0.00800 -0.00074 0.00222 3.13995 D54 3.13303 -0.00020 0.00122 -0.00342 -0.00101 3.13202 D55 -0.00883 -0.00020 0.00475 -0.00193 -0.00025 -0.00908 D56 3.13914 0.00028 -0.00539 0.00245 0.00107 3.14021 D57 0.00124 0.00036 -0.00299 0.00333 0.00290 0.00414 D58 -1.10546 0.00049 0.00712 0.00289 0.01100 -1.09446 D59 2.03640 0.00049 0.00355 0.00137 0.01022 2.04663 D60 0.01256 -0.00004 -0.00441 -0.00031 -0.00251 0.01005 D61 -3.12923 -0.00004 -0.00182 0.00081 -0.00193 -3.13117 D62 0.00635 -0.00037 0.00022 -0.00337 -0.00428 0.00207 D63 2.03685 0.00006 -0.00059 -0.00203 -0.00263 2.03422 D64 -2.02622 -0.00012 0.00160 -0.00247 -0.00392 -2.03015 D65 -0.01128 0.00024 0.00239 0.00228 0.00413 -0.00715 D66 -2.03804 -0.00001 -0.00343 0.00323 0.00289 -2.03515 D67 2.02532 0.00003 -0.00517 0.00404 0.00399 2.02932 D68 1.07250 0.00085 -0.00016 -0.02210 -0.01147 1.06103 D69 0.30799 0.00096 -0.00441 -0.00146 -0.00335 0.30464 D70 -0.93416 0.00016 0.00112 -0.02353 -0.01311 -0.94727 D71 -1.69867 0.00026 -0.00313 -0.00289 -0.00499 -1.70366 D72 -3.07369 0.00035 0.00331 -0.02348 -0.01257 -3.08627 D73 2.44498 0.00046 -0.00094 -0.00284 -0.00445 2.44053 Item Value Threshold Converged? Maximum Force 0.002976 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.090644 0.001800 NO RMS Displacement 0.020936 0.001200 NO Predicted change in Energy=-5.848935D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981842 0.646617 1.061202 2 6 0 2.017412 1.367270 0.604699 3 6 0 1.878319 -1.434219 0.162612 4 6 0 0.855968 -0.775133 0.732434 5 1 0 0.207665 1.082625 1.684175 6 1 0 -0.095862 -1.254671 0.965613 7 6 0 3.069075 0.767643 -0.281454 8 1 0 2.816936 1.027977 -1.333876 9 1 0 4.053401 1.234169 -0.083406 10 6 0 3.190486 -0.760531 -0.128048 11 1 0 3.653727 -1.187454 -1.038576 12 1 0 3.889139 -0.993841 0.705030 13 1 0 1.824463 -2.490186 -0.087364 14 1 0 2.134498 2.424775 0.825689 15 6 0 -1.862635 -0.649313 -1.150550 16 1 0 -1.343044 -1.428880 -1.661874 17 6 0 -2.121830 0.652400 -1.357365 18 1 0 -1.896253 1.373057 -2.111971 19 8 0 -2.422572 -1.077406 0.062402 20 8 0 -2.883656 1.180858 -0.301190 21 6 0 -3.089438 0.084043 0.638732 22 1 0 -4.164155 -0.130535 0.695653 23 1 0 -2.594776 0.341321 1.583903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341694 0.000000 3 C 2.437419 2.839564 0.000000 4 C 1.464685 2.440319 1.343240 0.000000 5 H 1.085149 2.126377 3.382416 2.185720 0.000000 6 H 2.187573 3.386851 2.138794 1.091013 2.464023 7 C 2.484736 1.500270 2.542300 2.882007 3.485767 8 H 3.041283 2.124248 3.030327 3.371385 3.989977 9 H 3.330138 2.153242 3.451347 3.863479 4.235209 10 C 2.876193 2.537825 1.503369 2.488094 3.946973 11 H 3.861587 3.450288 2.157734 3.336756 4.943882 12 H 3.357132 3.014676 2.128742 3.041169 4.338627 13 H 3.445105 3.923792 1.086488 2.133415 4.303181 14 H 2.132119 1.086675 3.923918 3.447136 2.500210 15 C 3.829142 4.711929 4.041684 3.309420 3.914258 16 H 4.138589 4.924274 3.702156 3.315984 4.461883 17 C 3.934752 4.636168 4.760830 3.907991 3.855205 18 H 4.345132 4.764148 5.225124 4.503341 4.349890 19 O 3.944602 5.097449 4.316831 3.359932 3.770149 20 O 4.133230 4.987570 5.452536 4.345005 3.675267 21 C 4.131621 5.265715 5.216361 4.038960 3.600140 22 H 5.217171 6.361090 6.204451 5.061471 4.643462 23 H 3.627480 4.825318 5.018086 3.725467 2.900562 6 7 8 9 10 6 H 0.000000 7 C 3.957493 0.000000 8 H 4.356894 1.113077 0.000000 9 H 4.950874 1.107144 1.770603 0.000000 10 C 3.498621 1.540646 2.189137 2.173809 0.000000 11 H 4.252142 2.176570 2.386536 2.633695 1.107211 12 H 4.002020 2.179102 3.065046 2.369102 1.112011 13 H 2.514539 3.492876 3.862158 4.340392 2.204400 14 H 4.304928 2.201200 2.660918 2.434375 3.488681 15 C 2.822426 5.204311 4.974464 6.299665 5.156734 16 H 2.913674 5.118307 4.842433 6.221335 4.832412 17 C 3.624595 5.302485 4.953082 6.332053 5.632787 18 H 4.429208 5.326518 4.789433 6.287507 5.862001 19 O 2.502157 5.803501 5.816758 6.877708 5.625220 20 O 3.912593 5.967087 5.795391 6.940679 6.379198 21 C 3.295528 6.264290 6.298210 7.270793 6.382688 22 H 4.229369 7.353983 7.361845 8.366455 7.427389 23 H 3.028868 5.978336 6.186401 6.911971 6.133034 11 12 13 14 15 11 H 0.000000 12 H 1.770047 0.000000 13 H 2.438877 2.670173 0.000000 14 H 4.339555 3.844510 5.008655 0.000000 15 C 5.543679 6.053493 4.256039 5.415959 0.000000 16 H 5.041280 5.759100 3.693041 5.756034 1.067310 17 C 6.069905 6.564703 5.202112 5.101310 1.343284 18 H 6.205697 6.856272 5.733010 5.097343 2.239518 19 O 6.176219 6.344892 4.478358 5.797824 1.402871 20 O 6.992139 7.184187 5.974000 5.291413 2.261288 21 C 7.064017 7.061640 5.594667 5.727434 2.290063 22 H 8.077370 8.099439 6.484182 6.798496 2.995762 23 H 6.946822 6.678040 5.508197 5.223189 2.999103 16 17 18 19 20 16 H 0.000000 17 C 2.242979 0.000000 18 H 2.891276 1.067550 0.000000 19 O 2.064472 2.257966 3.318083 0.000000 20 O 3.321999 1.405401 2.071432 2.333357 0.000000 21 C 3.260616 2.289912 3.263681 1.458022 1.459042 22 H 3.899012 2.999827 3.909849 2.081028 2.086415 23 H 3.903269 2.995247 3.900243 2.087439 2.083711 21 22 23 21 C 0.000000 22 H 1.097405 0.000000 23 H 1.097375 1.864024 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 1.095166 0.729282 0.940737 2 6 0 2.077518 1.439170 0.365248 3 6 0 1.972656 -1.386781 0.108092 4 6 0 0.979230 -0.712525 0.710402 5 1 0 0.358309 1.189009 1.591307 6 1 0 0.058447 -1.194341 1.042549 7 6 0 3.075754 0.804819 -0.557755 8 1 0 2.741655 0.993330 -1.602638 9 1 0 4.060618 1.301505 -0.462287 10 6 0 3.243965 -0.708036 -0.319923 11 1 0 3.649662 -1.182757 -1.234235 12 1 0 4.006677 -0.874970 0.471893 13 1 0 1.925644 -2.457260 -0.071686 14 1 0 2.185430 2.510552 0.511395 15 6 0 -1.871368 -0.757469 -0.970172 16 1 0 -1.372137 -1.557782 -1.469590 17 6 0 -2.175512 0.523432 -1.237007 18 1 0 -2.022470 1.199134 -2.049206 19 8 0 -2.331337 -1.118633 0.304989 20 8 0 -2.870714 1.103005 -0.161860 21 6 0 -2.981678 0.064043 0.856496 22 1 0 -4.044052 -0.166852 1.005988 23 1 0 -2.425760 0.389842 1.744776 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1900601 0.5256063 0.4920411 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 345.9870327578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005891 -0.000321 -0.001258 Ang= -0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580097693567E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9984 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 -0.000277315 -0.000197352 -0.000016797 2 6 0.000294237 0.000694830 0.000160621 3 6 -0.000409036 0.000884797 0.000373098 4 6 0.001040283 -0.000752793 -0.000348275 5 1 -0.001182002 -0.000019609 0.000571428 6 1 0.000394368 0.000292131 -0.000364229 7 6 0.000657343 -0.000021099 -0.000836133 8 1 0.000325760 -0.000928866 0.000441558 9 1 0.000114940 0.000173507 0.000019887 10 6 -0.000494740 -0.000192436 -0.000455712 11 1 -0.000375120 -0.000003536 0.000092525 12 1 -0.000121847 -0.000159151 0.000092065 13 1 0.000008653 0.000125307 0.000024708 14 1 -0.000092395 0.000116385 0.000077183 15 6 0.000432915 -0.001326401 0.000083734 16 1 0.000578355 -0.000420689 -0.000292208 17 6 -0.001013010 0.002187903 -0.000146913 18 1 -0.000285668 0.000755219 0.000142515 19 8 -0.000156186 -0.000850693 0.001471004 20 8 0.000732514 -0.000979570 -0.000550959 21 6 -0.000403122 0.000631386 -0.000208190 22 1 -0.000159635 0.000297286 -0.000184803 23 1 0.000390706 -0.000306554 -0.000146107 ------------------------------------------------------------------- Cartesian Forces: Max 0.002187903 RMS 0.000583955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002059895 RMS 0.000328678 Search for a local minimum. Step number 64 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 63 64 DE= -6.57D-05 DEPred=-5.85D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 1.7543D+00 6.1570D-01 Trust test= 1.12D+00 RLast= 2.05D-01 DXMaxT set to 1.04D+00 ITU= 1 -1 1 1 1 1 1 0 1 0 1 0 -1 1 -1 1 1 -1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 0 0 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00010 0.00037 0.00107 0.00323 0.00391 Eigenvalues --- 0.00563 0.00650 0.00823 0.01163 0.01284 Eigenvalues --- 0.01682 0.01738 0.01850 0.01935 0.02128 Eigenvalues --- 0.02278 0.02710 0.03045 0.03695 0.04758 Eigenvalues --- 0.04948 0.05030 0.05098 0.05776 0.06388 Eigenvalues --- 0.06894 0.07632 0.07981 0.09281 0.09842 Eigenvalues --- 0.11470 0.11973 0.14000 0.16042 0.16165 Eigenvalues --- 0.17471 0.19440 0.20737 0.21923 0.24043 Eigenvalues --- 0.29089 0.29977 0.30452 0.31230 0.31728 Eigenvalues --- 0.32356 0.32730 0.32915 0.33950 0.34103 Eigenvalues --- 0.34482 0.34776 0.35235 0.35536 0.36617 Eigenvalues --- 0.36983 0.37140 0.40717 0.42719 0.47917 Eigenvalues --- 0.60522 0.66159 0.80879 Eigenvalue 1 is 9.50D-05 Eigenvector: R15 R18 R11 D28 D27 1 -0.72072 -0.39113 -0.18761 0.15549 0.15528 D31 D51 D30 D50 A13 1 -0.14759 -0.12476 0.12075 -0.11918 -0.11728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 61 60 RFO step: Lambda=-3.83411744D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87105 -0.10615 0.52367 -1.37190 1.08332 Iteration 1 RMS(Cart)= 0.05302540 RMS(Int)= 0.00350898 Iteration 2 RMS(Cart)= 0.00232139 RMS(Int)= 0.00265902 Iteration 3 RMS(Cart)= 0.00001219 RMS(Int)= 0.00265902 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00265902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53543 0.00076 0.00114 -0.00006 0.00065 2.53609 R2 2.76785 0.00006 -0.00019 0.00048 -0.00023 2.76763 R3 2.05063 0.00075 0.00501 -0.00097 0.00114 2.05178 R4 2.83510 0.00085 0.00465 -0.00070 0.00173 2.83683 R5 2.05352 0.00012 -0.00010 -0.00005 -0.00015 2.05337 R6 2.53836 -0.00094 -0.00101 -0.00115 -0.00101 2.53735 R7 2.84096 -0.00052 -0.00126 -0.00064 -0.00081 2.84015 R8 2.05316 -0.00013 0.00021 -0.00022 -0.00001 2.05315 R9 2.06172 -0.00014 -0.00159 0.00007 -0.00071 2.06101 R10 5.48127 -0.00049 -0.09124 0.01388 -0.07801 5.40326 R11 5.72373 0.00033 -0.00810 0.01972 0.01271 5.73644 R12 2.10341 -0.00050 -0.00190 -0.00052 -0.00107 2.10234 R13 2.09220 0.00018 0.00005 0.00014 0.00020 2.09240 R14 2.91140 -0.00010 -0.00037 -0.00013 -0.00036 2.91104 R15 9.05072 0.00056 0.17594 0.05210 0.23082 9.28154 R16 2.09233 -0.00005 -0.00133 0.00040 -0.00032 2.09201 R17 2.10140 0.00003 0.00021 0.00003 0.00024 2.10164 R18 9.52664 -0.00056 0.04455 0.02032 0.06294 9.58958 R19 2.01692 0.00044 0.00116 0.00080 0.00098 2.01790 R20 2.53844 0.00206 0.00281 0.00088 0.00137 2.53981 R21 2.65104 0.00089 0.00478 -0.00094 0.00134 2.65238 R22 2.01738 0.00032 0.00164 -0.00016 0.00011 2.01749 R23 2.65582 -0.00097 -0.00489 0.00138 -0.00104 2.65478 R24 2.75526 0.00016 0.00018 0.00027 0.00036 2.75562 R25 2.75719 -0.00011 -0.00268 0.00036 -0.00117 2.75602 R26 2.07380 0.00009 -0.00008 0.00013 0.00005 2.07385 R27 2.07374 -0.00015 0.00028 -0.00048 -0.00006 2.07368 A1 2.10753 -0.00037 -0.00222 0.00021 -0.00025 2.10729 A2 2.12960 0.00041 0.00847 -0.00060 0.00325 2.13285 A3 2.04605 -0.00004 -0.00625 0.00039 -0.00300 2.04305 A4 2.12626 -0.00035 -0.00001 -0.00052 -0.00025 2.12601 A5 2.13729 0.00005 0.00004 0.00008 0.00006 2.13735 A6 2.01921 0.00029 -0.00002 0.00042 0.00018 2.01939 A7 2.12521 0.00036 0.00048 0.00017 0.00023 2.12544 A8 2.13739 -0.00018 -0.00036 -0.00017 -0.00031 2.13708 A9 2.02007 -0.00018 -0.00011 0.00004 0.00011 2.02018 A10 2.10145 0.00038 0.00289 -0.00021 0.00114 2.10259 A11 2.04166 -0.00024 -0.00376 0.00118 -0.00150 2.04016 A12 2.14006 -0.00014 0.00086 -0.00099 0.00035 2.14041 A13 2.17337 0.00007 0.03670 0.00554 0.04498 2.21835 A14 2.13153 0.00020 -0.00479 0.00169 0.00225 2.13378 A15 1.88200 -0.00001 0.00204 0.00079 0.00079 1.88279 A16 1.92746 -0.00007 -0.00219 0.00065 -0.00030 1.92715 A17 1.97455 0.00009 0.00130 0.00031 0.00091 1.97546 A18 1.84624 0.00011 0.00233 0.00031 0.00076 1.84701 A19 1.92196 -0.00017 -0.00599 -0.00241 -0.00307 1.91889 A20 1.90720 0.00006 0.00253 0.00033 0.00085 1.90805 A21 1.97510 0.00009 -0.04675 -0.00392 -0.04158 1.93351 A22 1.97682 -0.00011 -0.00002 -0.00012 0.00090 1.97772 A23 1.92984 0.00020 -0.00208 0.00006 -0.00072 1.92912 A24 1.88547 -0.00002 -0.00067 -0.00012 -0.00074 1.88474 A25 1.91086 -0.00007 0.00051 -0.00092 -0.00046 1.91040 A26 1.90945 0.00007 0.00162 0.00052 0.00051 1.90996 A27 1.84660 -0.00006 0.00070 0.00064 0.00049 1.84709 A28 1.27181 0.00016 -0.02565 -0.00267 -0.02303 1.24878 A29 2.38616 0.00001 0.00067 0.00046 0.00035 2.38651 A30 1.96670 0.00008 -0.00043 -0.00008 0.00007 1.96678 A31 1.93030 -0.00009 -0.00025 -0.00038 -0.00045 1.92985 A32 1.96960 -0.00014 0.02105 0.00537 0.03290 2.00250 A33 2.37781 0.00023 0.00683 0.00016 0.00268 2.38048 A34 1.93187 -0.00043 -0.00095 0.00005 -0.00017 1.93169 A35 1.97351 0.00021 -0.00588 -0.00021 -0.00251 1.97101 A36 1.61528 -0.00009 -0.03839 -0.00489 -0.03939 1.57588 A37 1.85588 -0.00048 -0.00264 0.00087 -0.00048 1.85540 A38 1.85242 0.00058 0.00268 -0.00039 0.00078 1.85320 A39 1.85425 0.00042 0.00111 -0.00016 0.00034 1.85459 A40 1.88879 -0.00011 0.00587 -0.00145 0.00158 1.89037 A41 1.89763 -0.00025 -0.00670 0.00034 -0.00254 1.89509 A42 1.89497 0.00001 -0.00348 0.00133 -0.00003 1.89494 A43 1.89129 -0.00022 0.00153 -0.00151 -0.00020 1.89109 A44 2.02931 0.00018 0.00169 0.00133 0.00083 2.03014 A45 0.85609 -0.00002 0.00332 -0.00218 0.00274 0.85883 A46 2.12376 0.00026 -0.04513 -0.00304 -0.04149 2.08227 A47 1.64340 0.00009 -0.00086 -0.00240 -0.00656 1.63684 D1 0.02508 0.00002 -0.00121 -0.00082 -0.00024 0.02484 D2 3.13400 -0.00004 -0.00103 -0.00154 -0.00076 3.13325 D3 -3.11736 0.00008 -0.00253 0.00111 0.00075 -3.11661 D4 -0.00844 0.00001 -0.00235 0.00040 0.00023 -0.00821 D5 0.19586 0.00001 -0.00182 0.00053 -0.00266 0.19320 D6 -2.93905 0.00006 -0.00075 0.00284 -0.00166 -2.94072 D7 -2.94492 -0.00004 -0.00065 -0.00132 -0.00361 -2.94853 D8 0.20335 0.00001 0.00042 0.00099 -0.00260 0.20074 D9 2.52707 -0.00015 0.05655 0.00539 0.05800 2.58508 D10 -0.61534 -0.00010 0.05529 0.00727 0.05896 -0.55638 D11 1.70848 -0.00015 -0.00078 -0.00187 0.00132 1.70980 D12 -2.56524 -0.00007 0.00197 -0.00071 0.00251 -2.56273 D13 -0.42134 0.00002 0.00454 0.00043 0.00405 -0.41729 D14 -1.40252 -0.00008 -0.00095 -0.00119 0.00181 -1.40072 D15 0.60694 0.00000 0.00180 -0.00004 0.00300 0.60994 D16 2.75084 0.00008 0.00437 0.00110 0.00454 2.75538 D17 0.02645 -0.00006 0.00101 0.00020 0.00129 0.02774 D18 -3.12221 -0.00011 -0.00017 -0.00224 0.00022 -3.12199 D19 3.13219 -0.00002 0.00120 0.00178 0.00224 3.13443 D20 -0.01647 -0.00007 0.00002 -0.00066 0.00117 -0.01530 D21 -0.42262 -0.00001 0.00219 -0.00046 0.00235 -0.42027 D22 -2.57476 0.00002 0.00311 0.00078 0.00284 -2.57192 D23 1.69529 -0.00001 0.00376 0.00004 0.00307 1.69836 D24 2.75255 -0.00005 0.00202 -0.00194 0.00147 2.75402 D25 0.60041 -0.00002 0.00294 -0.00069 0.00196 0.60237 D26 -1.41272 -0.00004 0.00358 -0.00143 0.00219 -1.41054 D27 0.26857 -0.00001 -0.05886 -0.00991 -0.07038 0.19819 D28 -2.86618 0.00004 -0.05777 -0.00755 -0.06936 -2.93555 D29 0.50011 0.00001 -0.05257 -0.00777 -0.05712 0.44299 D30 -0.63426 0.00020 -0.09755 -0.00508 -0.09898 -0.73324 D31 -0.35691 -0.00011 0.05799 0.00975 0.06773 -0.28919 D32 1.90074 0.00018 -0.00299 0.00921 0.01299 1.91372 D33 -0.55658 0.00009 0.05100 0.00635 0.06116 -0.49543 D34 -2.61898 0.00012 0.05130 0.00504 0.06072 -2.55826 D35 1.60541 0.00009 0.05009 0.00572 0.06086 1.66627 D36 0.58981 -0.00002 -0.00491 0.00032 -0.00479 0.58502 D37 2.75236 0.00010 -0.00723 -0.00037 -0.00543 2.74693 D38 -1.51456 0.00003 -0.00520 0.00018 -0.00482 -1.51937 D39 -1.51749 0.00006 -0.00410 0.00083 -0.00423 -1.52172 D40 0.64506 0.00018 -0.00642 0.00013 -0.00487 0.64019 D41 2.66133 0.00010 -0.00438 0.00068 -0.00426 2.65707 D42 2.74491 -0.00001 -0.00494 0.00163 -0.00391 2.74100 D43 -1.37573 0.00011 -0.00726 0.00094 -0.00455 -1.38028 D44 0.64054 0.00004 -0.00523 0.00149 -0.00394 0.63660 D45 -0.52265 -0.00076 -0.07172 -0.00947 -0.08664 -0.60929 D46 0.55762 -0.00035 0.03911 0.00173 0.03859 0.59621 D47 -1.63225 -0.00029 0.04022 0.00249 0.03827 -1.59398 D48 2.59495 -0.00030 0.03767 0.00199 0.03763 2.63258 D49 0.51847 -0.00023 -0.07274 -0.00525 -0.07537 0.44310 D50 1.38163 -0.00015 0.05034 0.00691 0.05907 1.44070 D51 -1.75242 -0.00008 0.05444 0.00780 0.06275 -1.68967 D52 -0.00214 -0.00011 0.00737 -0.00069 0.00631 0.00416 D53 3.13995 -0.00008 0.00843 0.00062 0.00564 -3.13759 D54 3.13202 -0.00018 0.00332 -0.00156 0.00268 3.13470 D55 -0.00908 -0.00015 0.00438 -0.00025 0.00202 -0.00706 D56 3.14021 0.00017 -0.00693 -0.00020 -0.00447 3.13574 D57 0.00414 0.00022 -0.00394 0.00045 -0.00178 0.00236 D58 -1.09446 0.00030 0.03887 0.00713 0.04644 -1.04801 D59 2.04663 0.00027 0.03781 0.00579 0.04712 2.09375 D60 0.01005 0.00001 -0.00289 -0.00006 -0.00137 0.00868 D61 -3.13117 0.00003 -0.00214 0.00093 -0.00187 -3.13304 D62 0.00207 -0.00021 0.00204 -0.00047 0.00088 0.00295 D63 2.03422 -0.00003 0.00143 0.00029 0.00180 2.03602 D64 -2.03015 -0.00005 0.00296 0.00120 0.00219 -2.02795 D65 -0.00715 0.00012 0.00037 0.00033 0.00024 -0.00691 D66 -2.03515 0.00002 -0.00530 0.00144 -0.00175 -2.03691 D67 2.02932 -0.00006 -0.00609 -0.00010 -0.00263 2.02668 D68 1.06103 0.00053 -0.01214 -0.00775 -0.01190 1.04912 D69 0.30464 0.00062 -0.02822 -0.00461 -0.03152 0.27312 D70 -0.94727 0.00028 -0.01077 -0.00694 -0.01086 -0.95813 D71 -1.70366 0.00038 -0.02685 -0.00380 -0.03048 -1.73414 D72 -3.08627 0.00031 -0.00859 -0.00844 -0.01125 -3.09752 D73 2.44053 0.00041 -0.02466 -0.00530 -0.03087 2.40966 Item Value Threshold Converged? Maximum Force 0.002060 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.197277 0.001800 NO RMS Displacement 0.054557 0.001200 NO Predicted change in Energy=-9.410906D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.957617 0.640412 0.995083 2 6 0 1.997162 1.360304 0.545451 3 6 0 1.906025 -1.456088 0.190502 4 6 0 0.860589 -0.792905 0.710225 5 1 0 0.156969 1.083081 1.579780 6 1 0 -0.091120 -1.276806 0.932901 7 6 0 3.083321 0.745863 -0.288978 8 1 0 2.861156 0.968104 -1.356187 9 1 0 4.055528 1.230914 -0.075581 10 6 0 3.217114 -0.775267 -0.085828 11 1 0 3.708527 -1.223679 -0.970693 12 1 0 3.895728 -0.975703 0.772172 13 1 0 1.871562 -2.519981 -0.027177 14 1 0 2.093423 2.426124 0.733745 15 6 0 -1.857249 -0.581631 -1.161046 16 1 0 -1.312665 -1.327176 -1.697560 17 6 0 -2.164029 0.716208 -1.327956 18 1 0 -1.973682 1.467268 -2.062437 19 8 0 -2.391645 -1.063732 0.043957 20 8 0 -2.932152 1.186990 -0.250017 21 6 0 -3.091518 0.057880 0.659217 22 1 0 -4.158035 -0.193284 0.721038 23 1 0 -2.593914 0.303690 1.605859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342039 0.000000 3 C 2.437650 2.840134 0.000000 4 C 1.464566 2.440339 1.342706 0.000000 5 H 1.085755 2.129084 3.381814 2.184154 0.000000 6 H 2.186193 3.386058 2.138197 1.090640 2.459485 7 C 2.485669 1.501183 2.542541 2.882143 3.488482 8 H 3.042912 2.125214 3.030054 3.372459 3.993213 9 H 3.330476 2.153902 3.451252 3.862767 4.238023 10 C 2.877124 2.539185 1.502940 2.487412 3.948695 11 H 3.860909 3.450280 2.156711 3.334937 4.943644 12 H 3.360656 3.018755 2.127916 3.041269 4.343861 13 H 3.445053 3.924320 1.086481 2.132750 4.301650 14 H 2.132398 1.086597 3.924512 3.447111 2.503876 15 C 3.750434 4.641091 4.093115 3.306500 3.786882 16 H 4.034341 4.817531 3.733813 3.287235 4.325520 17 C 3.891906 4.608690 4.856946 3.947141 3.738524 18 H 4.315627 4.751855 5.354799 4.563895 4.237101 19 O 3.876378 5.038757 4.318031 3.330809 3.669195 20 O 4.120597 4.996092 5.530630 4.384853 3.591883 21 C 4.104588 5.253943 5.242827 4.042968 3.528618 22 H 5.190380 6.350662 6.216829 5.054330 4.581027 23 H 3.619364 4.828962 5.034829 3.733399 2.859281 6 7 8 9 10 6 H 0.000000 7 C 3.957430 0.000000 8 H 4.358380 1.112512 0.000000 9 H 4.949786 1.107249 1.770748 0.000000 10 C 3.497679 1.540457 2.186289 2.174351 0.000000 11 H 4.250154 2.175940 2.381293 2.635652 1.107044 12 H 4.001431 2.179411 3.062456 2.369256 1.112139 13 H 2.513833 3.493227 3.861645 4.340652 2.204082 14 H 4.303903 2.202075 2.661400 2.435855 3.490456 15 C 2.826145 5.189603 4.970222 6.278892 5.190641 16 H 2.900696 5.060265 4.775524 6.163776 4.839543 17 C 3.657941 5.349302 5.031574 6.365238 5.720497 18 H 4.477280 5.407297 4.911580 6.352546 5.990018 19 O 2.475488 5.775875 5.803506 6.844394 5.617672 20 O 3.942214 6.031751 5.902028 6.989995 6.456847 21 C 3.295251 6.284985 6.350173 7.279850 6.406876 22 H 4.214108 7.371523 7.411661 8.374100 7.441945 23 H 3.035592 6.001409 6.242832 6.921131 6.147682 11 12 13 14 15 11 H 0.000000 12 H 1.770343 0.000000 13 H 2.438249 2.668520 0.000000 14 H 4.339900 3.849961 5.009209 0.000000 15 C 5.605919 6.081888 4.352803 5.314568 0.000000 16 H 5.074585 5.774986 3.788438 5.621383 1.067828 17 C 6.194975 6.632779 5.333943 5.029943 1.344009 18 H 6.381270 6.960825 5.901385 5.027861 2.241440 19 O 6.186049 6.330016 4.505626 5.724574 1.403579 20 O 7.101360 7.234780 6.071817 5.268742 2.261285 21 C 7.109122 7.064181 5.634596 5.700680 2.290361 22 H 8.112118 8.091840 6.506104 6.778067 2.997777 23 H 6.977982 6.666882 5.529955 5.218854 2.997037 16 17 18 19 20 16 H 0.000000 17 C 2.244293 0.000000 18 H 2.894650 1.067607 0.000000 19 O 2.065547 2.258792 3.319270 0.000000 20 O 3.322522 1.404849 2.069320 2.333306 0.000000 21 C 3.261457 2.289648 3.262412 1.458211 1.458422 22 H 3.902750 3.000268 3.908524 2.082366 2.085879 23 H 3.900500 2.993701 3.898076 2.085736 2.083003 21 22 23 21 C 0.000000 22 H 1.097434 0.000000 23 H 1.097344 1.864502 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 1.056518 0.676292 0.921877 2 6 0 2.036444 1.429932 0.399538 3 6 0 2.021832 -1.389916 0.061009 4 6 0 0.991446 -0.761175 0.649100 5 1 0 0.282515 1.093699 1.558708 6 1 0 0.075117 -1.277172 0.938207 7 6 0 3.084130 0.849534 -0.505473 8 1 0 2.781578 1.057629 -1.555636 9 1 0 4.050731 1.369914 -0.360950 10 6 0 3.285759 -0.664713 -0.306956 11 1 0 3.731093 -1.100532 -1.221990 12 1 0 4.028284 -0.836063 0.503074 13 1 0 2.010549 -2.455596 -0.150267 14 1 0 2.107260 2.499557 0.577248 15 6 0 -1.854016 -0.657006 -1.031802 16 1 0 -1.321194 -1.385881 -1.601977 17 6 0 -2.217659 0.628179 -1.181546 18 1 0 -2.105020 1.381269 -1.929846 19 8 0 -2.287044 -1.150781 0.208644 20 8 0 -2.926446 1.077669 -0.054967 21 6 0 -2.982724 -0.051126 0.866797 22 1 0 -4.032848 -0.339524 1.002544 23 1 0 -2.430529 0.217585 1.776214 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2246899 0.5231626 0.4883452 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.0035523195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999483 -0.031707 0.000410 -0.005240 Ang= -3.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.581192803576E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9984 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 -0.000003218 0.000068472 -0.000079827 2 6 0.000123345 0.000227639 0.000068492 3 6 -0.000223842 0.000587608 0.000133183 4 6 0.000702977 -0.000491114 -0.000190346 5 1 -0.000790059 0.000169740 0.000356654 6 1 0.000144514 0.000105794 -0.000294025 7 6 0.000273436 0.000146898 -0.000418464 8 1 0.000230911 -0.000587010 0.000271263 9 1 0.000015774 0.000113596 0.000033045 10 6 -0.000204481 -0.000257960 -0.000212770 11 1 -0.000246053 -0.000059944 0.000013892 12 1 -0.000092055 -0.000114743 0.000036329 13 1 0.000044128 0.000045465 0.000037405 14 1 -0.000051282 0.000077608 0.000070238 15 6 0.000272040 -0.000675836 0.000153507 16 1 0.000363096 -0.000214977 -0.000201425 17 6 -0.000705290 0.001187812 -0.000097169 18 1 -0.000162289 0.000533040 0.000047451 19 8 -0.000077000 -0.000582484 0.000843830 20 8 0.000462048 -0.000607548 -0.000425049 21 6 -0.000255225 0.000318844 0.000041655 22 1 -0.000084783 0.000200593 -0.000200034 23 1 0.000263307 -0.000191495 0.000012163 ------------------------------------------------------------------- Cartesian Forces: Max 0.001187812 RMS 0.000348277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001157562 RMS 0.000196208 Search for a local minimum. Step number 65 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 63 64 65 DE= -1.10D-04 DEPred=-9.41D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-01 DXNew= 1.7543D+00 1.1653D+00 Trust test= 1.16D+00 RLast= 3.88D-01 DXMaxT set to 1.17D+00 ITU= 1 1 -1 1 1 1 1 1 0 1 0 1 0 -1 1 -1 1 1 -1 1 ITU= -1 1 1 1 1 1 1 1 1 1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 0 0 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00001 0.00027 0.00098 0.00324 0.00397 Eigenvalues --- 0.00560 0.00649 0.00827 0.01164 0.01292 Eigenvalues --- 0.01663 0.01736 0.01850 0.01911 0.02122 Eigenvalues --- 0.02288 0.02743 0.03228 0.03715 0.04811 Eigenvalues --- 0.04913 0.05092 0.05391 0.05739 0.06441 Eigenvalues --- 0.07403 0.07611 0.08338 0.09393 0.10969 Eigenvalues --- 0.11819 0.13313 0.14072 0.16043 0.16149 Eigenvalues --- 0.17540 0.19374 0.21055 0.21745 0.24105 Eigenvalues --- 0.29052 0.30160 0.30551 0.31298 0.31835 Eigenvalues --- 0.32437 0.32782 0.33283 0.33989 0.34015 Eigenvalues --- 0.34495 0.34745 0.35305 0.36481 0.36817 Eigenvalues --- 0.37150 0.37426 0.41436 0.46743 0.49065 Eigenvalues --- 0.59487 0.78962 1.69075 Eigenvalue 1 is 6.50D-06 Eigenvector: R15 D30 D45 R18 D49 1 -0.62122 0.23853 0.20545 -0.20298 0.18667 D27 D28 R10 D31 D51 1 0.17875 0.17533 0.17362 -0.17257 -0.15897 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 62 61 RFO step: Lambda=-1.42878835D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.46744 0.50453 -0.05997 0.52104 -0.43304 Iteration 1 RMS(Cart)= 0.07207395 RMS(Int)= 0.01058037 Iteration 2 RMS(Cart)= 0.00988420 RMS(Int)= 0.00073170 Iteration 3 RMS(Cart)= 0.00004460 RMS(Int)= 0.00073089 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00073089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53609 0.00026 0.00034 -0.00005 0.00067 2.53676 R2 2.76763 0.00018 -0.00047 0.00054 -0.00086 2.76677 R3 2.05178 0.00057 0.00417 -0.00112 0.00340 2.05517 R4 2.83683 0.00042 0.00307 -0.00047 0.00344 2.84027 R5 2.05337 0.00008 0.00006 -0.00011 -0.00004 2.05333 R6 2.53735 -0.00051 -0.00025 -0.00075 -0.00056 2.53679 R7 2.84015 -0.00039 -0.00031 -0.00063 -0.00045 2.83969 R8 2.05315 -0.00005 0.00037 -0.00020 0.00017 2.05332 R9 2.06101 0.00001 -0.00088 0.00021 -0.00049 2.06052 R10 5.40326 -0.00027 -0.09853 -0.00059 -0.09840 5.30485 R11 5.73644 0.00022 0.01802 0.00963 0.02869 5.76512 R12 2.10234 -0.00030 -0.00115 -0.00065 -0.00176 2.10058 R13 2.09240 0.00007 0.00042 -0.00020 0.00022 2.09261 R14 2.91104 0.00007 0.00004 -0.00032 0.00000 2.91104 R15 9.28154 0.00036 0.30392 0.03521 0.33823 9.61977 R16 2.09201 0.00003 -0.00083 0.00004 -0.00044 2.09157 R17 2.10164 -0.00001 0.00012 0.00003 0.00014 2.10178 R18 9.58958 -0.00036 0.11849 -0.00037 0.11781 9.70739 R19 2.01790 0.00025 0.00039 0.00078 0.00076 2.01866 R20 2.53981 0.00116 0.00139 0.00093 0.00232 2.54213 R21 2.65238 0.00054 0.00366 -0.00085 0.00294 2.65532 R22 2.01749 0.00028 0.00148 -0.00027 0.00107 2.01855 R23 2.65478 -0.00060 -0.00369 0.00110 -0.00353 2.65125 R24 2.75562 0.00009 -0.00036 0.00042 -0.00021 2.75541 R25 2.75602 -0.00001 -0.00139 -0.00028 -0.00188 2.75414 R26 2.07385 0.00003 -0.00017 0.00009 -0.00008 2.07377 R27 2.07368 -0.00004 0.00059 -0.00074 0.00007 2.07375 A1 2.10729 -0.00027 -0.00148 0.00016 -0.00114 2.10615 A2 2.13285 0.00027 0.00644 -0.00068 0.00790 2.14075 A3 2.04305 0.00000 -0.00495 0.00052 -0.00677 2.03628 A4 2.12601 -0.00016 0.00077 -0.00067 0.00013 2.12614 A5 2.13735 0.00000 -0.00024 0.00020 -0.00005 2.13730 A6 2.01939 0.00016 -0.00050 0.00044 -0.00006 2.01933 A7 2.12544 0.00021 0.00059 0.00003 0.00028 2.12572 A8 2.13708 -0.00007 -0.00025 -0.00010 -0.00018 2.13690 A9 2.02018 -0.00014 -0.00033 0.00008 -0.00009 2.02009 A10 2.10259 0.00025 0.00217 -0.00028 0.00223 2.10482 A11 2.04016 -0.00015 -0.00416 0.00139 -0.00467 2.03549 A12 2.14041 -0.00010 0.00198 -0.00112 0.00243 2.14284 A13 2.21835 0.00001 0.05325 0.00826 0.06057 2.27892 A14 2.13378 0.00012 -0.00034 0.00100 -0.00046 2.13332 A15 1.88279 0.00000 0.00173 0.00015 0.00262 1.88541 A16 1.92715 -0.00008 -0.00279 0.00099 -0.00187 1.92529 A17 1.97546 0.00011 0.00180 -0.00013 0.00144 1.97690 A18 1.84701 0.00008 0.00069 0.00102 0.00107 1.84807 A19 1.91889 -0.00014 -0.00276 -0.00272 -0.00528 1.91361 A20 1.90805 0.00003 0.00126 0.00073 0.00193 1.90997 A21 1.93351 0.00004 -0.06045 -0.00507 -0.06340 1.87011 A22 1.97772 -0.00014 0.00029 -0.00028 0.00031 1.97803 A23 1.92912 0.00012 -0.00195 0.00009 -0.00153 1.92759 A24 1.88474 0.00000 -0.00036 -0.00011 -0.00056 1.88418 A25 1.91040 0.00001 0.00113 -0.00080 0.00008 1.91049 A26 1.90996 0.00006 0.00090 0.00057 0.00119 1.91116 A27 1.84709 -0.00005 -0.00004 0.00062 0.00055 1.84763 A28 1.24878 0.00006 -0.03021 -0.00623 -0.03590 1.21288 A29 2.38651 -0.00004 0.00090 0.00004 0.00083 2.38735 A30 1.96678 0.00002 -0.00105 0.00028 -0.00092 1.96586 A31 1.92985 0.00003 0.00015 -0.00035 0.00006 1.92991 A32 2.00250 -0.00003 0.03257 0.00674 0.03789 2.04039 A33 2.38048 0.00017 0.00435 0.00073 0.00524 2.38572 A34 1.93169 -0.00032 -0.00094 0.00007 -0.00096 1.93074 A35 1.97101 0.00015 -0.00340 -0.00081 -0.00428 1.96673 A36 1.57588 -0.00009 -0.05311 -0.00402 -0.05665 1.51923 A37 1.85540 -0.00032 -0.00194 0.00050 -0.00189 1.85351 A38 1.85320 0.00039 0.00213 -0.00037 0.00190 1.85510 A39 1.85459 0.00022 0.00052 0.00015 0.00091 1.85550 A40 1.89037 -0.00009 0.00445 -0.00099 0.00383 1.89420 A41 1.89509 -0.00013 -0.00455 -0.00003 -0.00483 1.89026 A42 1.89494 -0.00004 -0.00292 0.00126 -0.00244 1.89250 A43 1.89109 -0.00011 0.00121 -0.00120 0.00070 1.89179 A44 2.03014 0.00017 0.00128 0.00078 0.00179 2.03193 A45 0.85883 0.00004 0.00203 -0.00016 -0.00009 0.85874 A46 2.08227 0.00012 -0.05296 -0.00908 -0.05927 2.02300 A47 1.63684 -0.00001 0.00440 -0.01120 -0.00646 1.63038 D1 0.02484 0.00001 -0.00339 0.00129 -0.00236 0.02248 D2 3.13325 -0.00002 -0.00189 -0.00011 -0.00170 3.13155 D3 -3.11661 0.00002 -0.00451 0.00260 -0.00285 -3.11946 D4 -0.00821 0.00000 -0.00300 0.00119 -0.00219 -0.01040 D5 0.19320 0.00001 -0.00205 -0.00004 -0.00195 0.19125 D6 -2.94072 0.00003 -0.00119 0.00083 -0.00050 -2.94122 D7 -2.94853 -0.00001 -0.00107 -0.00128 -0.00148 -2.95001 D8 0.20074 0.00001 -0.00022 -0.00042 -0.00004 0.20070 D9 2.58508 -0.00002 0.06462 0.01599 0.08232 2.66740 D10 -0.55638 0.00000 0.06357 0.01725 0.08185 -0.47453 D11 1.70980 -0.00009 0.00743 -0.00581 0.00243 1.71223 D12 -2.56273 -0.00004 0.00771 -0.00399 0.00418 -2.55854 D13 -0.41729 0.00001 0.00853 -0.00239 0.00633 -0.41096 D14 -1.40072 -0.00007 0.00602 -0.00449 0.00181 -1.39890 D15 0.60994 -0.00002 0.00629 -0.00267 0.00357 0.61351 D16 2.75538 0.00003 0.00712 -0.00108 0.00571 2.76109 D17 0.02774 -0.00001 0.00144 0.00009 0.00160 0.02934 D18 -3.12199 -0.00003 0.00048 -0.00081 0.00003 -3.12196 D19 3.13443 -0.00002 0.00189 0.00050 0.00213 3.13656 D20 -0.01530 -0.00004 0.00093 -0.00040 0.00056 -0.01474 D21 -0.42027 0.00000 0.00395 -0.00122 0.00247 -0.41780 D22 -2.57192 0.00000 0.00374 -0.00004 0.00330 -2.56862 D23 1.69836 -0.00001 0.00503 -0.00076 0.00378 1.70214 D24 2.75402 0.00001 0.00354 -0.00161 0.00198 2.75600 D25 0.60237 0.00000 0.00333 -0.00042 0.00281 0.60518 D26 -1.41054 0.00000 0.00462 -0.00114 0.00329 -1.40725 D27 0.19819 -0.00005 -0.07763 -0.01721 -0.09492 0.10326 D28 -2.93555 -0.00003 -0.07676 -0.01633 -0.09344 -3.02899 D29 0.44299 -0.00004 -0.06303 -0.01641 -0.07984 0.36315 D30 -0.73324 0.00008 -0.12615 -0.00852 -0.13618 -0.86942 D31 -0.28919 -0.00002 0.07463 0.01755 0.09187 -0.19732 D32 1.91372 0.00015 -0.00225 0.01609 0.01451 1.92823 D33 -0.49543 0.00005 0.07578 0.00364 0.07947 -0.41596 D34 -2.55826 0.00010 0.07780 0.00189 0.07979 -2.47848 D35 1.66627 0.00010 0.07733 0.00186 0.07962 1.74589 D36 0.58502 -0.00001 -0.00861 0.00237 -0.00622 0.57880 D37 2.74693 0.00005 -0.01009 0.00168 -0.00793 2.73900 D38 -1.51937 0.00004 -0.00900 0.00229 -0.00656 -1.52594 D39 -1.52172 0.00002 -0.01003 0.00420 -0.00678 -1.52850 D40 0.64019 0.00008 -0.01150 0.00351 -0.00849 0.63170 D41 2.65707 0.00006 -0.01042 0.00412 -0.00712 2.64995 D42 2.74100 -0.00002 -0.01002 0.00409 -0.00619 2.73481 D43 -1.38028 0.00005 -0.01149 0.00341 -0.00789 -1.38817 D44 0.63660 0.00003 -0.01040 0.00402 -0.00652 0.63008 D45 -0.60929 -0.00044 -0.10346 -0.00519 -0.11033 -0.71962 D46 0.59621 -0.00022 0.05825 -0.00311 0.05424 0.65044 D47 -1.59398 -0.00013 0.05843 -0.00225 0.05485 -1.53913 D48 2.63258 -0.00019 0.05682 -0.00285 0.05311 2.68569 D49 0.44310 -0.00015 -0.10233 -0.00314 -0.10480 0.33830 D50 1.44070 -0.00005 0.07854 0.00372 0.08330 1.52400 D51 -1.68967 -0.00003 0.07891 0.00674 0.08660 -1.60307 D52 0.00416 -0.00009 0.00628 0.00127 0.00807 0.01223 D53 -3.13759 -0.00007 0.00548 0.00196 0.00787 -3.12973 D54 3.13470 -0.00011 0.00591 -0.00170 0.00481 3.13951 D55 -0.00706 -0.00008 0.00511 -0.00101 0.00461 -0.00245 D56 3.13574 0.00010 -0.00643 0.00014 -0.00674 3.12899 D57 0.00236 0.00011 -0.00616 0.00235 -0.00434 -0.00198 D58 -1.04801 0.00019 0.05395 0.00632 0.05931 -0.98871 D59 2.09375 0.00016 0.05478 0.00562 0.05951 2.15326 D60 0.00868 0.00002 -0.00180 -0.00077 -0.00286 0.00582 D61 -3.13304 0.00004 -0.00244 -0.00025 -0.00301 -3.13605 D62 0.00295 -0.00010 0.00483 -0.00272 0.00245 0.00540 D63 2.03602 -0.00008 0.00387 -0.00166 0.00196 2.03798 D64 -2.02795 -0.00002 0.00537 -0.00138 0.00353 -2.02442 D65 -0.00691 0.00005 -0.00201 0.00215 0.00013 -0.00678 D66 -2.03691 0.00006 -0.00600 0.00260 -0.00360 -2.04050 D67 2.02668 -0.00004 -0.00644 0.00159 -0.00467 2.02201 D68 1.04912 0.00033 -0.01588 -0.00622 -0.02234 1.02679 D69 0.27312 0.00036 -0.04025 -0.00213 -0.04353 0.22959 D70 -0.95813 0.00021 -0.01477 -0.00575 -0.02126 -0.97939 D71 -1.73414 0.00023 -0.03913 -0.00166 -0.04245 -1.77659 D72 -3.09752 0.00023 -0.01277 -0.00700 -0.01987 -3.11739 D73 2.40966 0.00025 -0.03714 -0.00292 -0.04106 2.36860 Item Value Threshold Converged? Maximum Force 0.001158 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.275259 0.001800 NO RMS Displacement 0.075938 0.001200 NO Predicted change in Energy=-1.224783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.925488 0.623784 0.902228 2 6 0 1.967616 1.345293 0.460168 3 6 0 1.947195 -1.486152 0.230823 4 6 0 0.870397 -0.822344 0.680188 5 1 0 0.088509 1.067932 1.436051 6 1 0 -0.080643 -1.312961 0.889350 7 6 0 3.101285 0.716316 -0.300233 8 1 0 2.922537 0.883100 -1.384594 9 1 0 4.053232 1.231791 -0.067133 10 6 0 3.254775 -0.791869 -0.026698 11 1 0 3.785169 -1.268127 -0.873393 12 1 0 3.904607 -0.943588 0.863090 13 1 0 1.940960 -2.559200 0.060047 14 1 0 2.033931 2.420677 0.600860 15 6 0 -1.853273 -0.484421 -1.172277 16 1 0 -1.277236 -1.181516 -1.740917 17 6 0 -2.223146 0.804064 -1.284782 18 1 0 -2.081682 1.594702 -1.988962 19 8 0 -2.352925 -1.039504 0.017949 20 8 0 -2.995945 1.194535 -0.180846 21 6 0 -3.093382 0.025479 0.683975 22 1 0 -4.147954 -0.271005 0.749122 23 1 0 -2.590801 0.253598 1.632455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342395 0.000000 3 C 2.438545 2.840792 0.000000 4 C 1.464111 2.439456 1.342409 0.000000 5 H 1.087551 2.135490 3.380922 2.180785 0.000000 6 H 2.182532 3.383176 2.139107 1.090382 2.448703 7 C 2.487683 1.503006 2.542599 2.881936 3.495015 8 H 3.047131 2.128061 3.028898 3.373891 4.002738 9 H 3.330484 2.154234 3.451288 3.861139 4.243282 10 C 2.879680 2.541904 1.502701 2.487141 3.952687 11 H 3.861339 3.451355 2.155221 3.332901 4.945301 12 H 3.366502 3.025435 2.127346 3.042134 4.351678 13 H 3.445553 3.925031 1.086570 2.132451 4.298959 14 H 2.132673 1.086574 3.925273 3.446344 2.512395 15 C 3.640494 4.540035 4.173214 3.311223 3.603289 16 H 3.885526 4.664612 3.791770 3.256237 4.125336 17 C 3.837891 4.571680 4.993385 4.009529 3.579987 18 H 4.283075 4.738908 5.536330 4.656312 4.088756 19 O 3.781066 4.954784 4.328491 3.297806 3.523194 20 O 4.108095 5.007052 5.638279 4.444973 3.484859 21 C 4.069019 5.235045 5.281836 4.053439 3.431728 22 H 5.154018 6.332149 6.236670 5.049017 4.495803 23 H 3.610340 4.831689 5.058133 3.747581 2.807208 6 7 8 9 10 6 H 0.000000 7 C 3.956986 0.000000 8 H 4.360344 1.111579 0.000000 9 H 4.947681 1.107364 1.770808 0.000000 10 C 3.497955 1.540456 2.181694 2.175861 0.000000 11 H 4.248974 2.175828 2.373445 2.640361 1.106812 12 H 4.002417 2.180351 3.058322 2.370586 1.112215 13 H 2.515499 3.493588 3.860040 4.341599 2.203881 14 H 4.300547 2.203647 2.663793 2.436646 3.493528 15 C 2.842358 5.172028 4.972278 6.249283 5.243952 16 H 2.892648 4.984855 4.693368 6.086008 4.861018 17 C 3.714696 5.415404 5.147257 6.407694 5.842721 18 H 4.554485 5.521459 5.090564 6.439123 6.166358 19 O 2.448955 5.738688 5.787403 6.797416 5.613342 20 O 3.991471 6.117120 6.047680 7.050193 6.560569 21 C 3.303059 6.310294 6.419172 7.286525 6.439892 22 H 4.200994 7.391036 7.475061 8.377597 7.461473 23 H 3.050772 6.029033 6.316309 6.927384 6.165756 11 12 13 14 15 11 H 0.000000 12 H 1.770583 0.000000 13 H 2.437065 2.666643 0.000000 14 H 4.341375 3.858299 5.010020 0.000000 15 C 5.700488 6.124274 4.496614 5.166620 0.000000 16 H 5.136930 5.804219 3.936785 5.424347 1.068228 17 C 6.368914 6.724358 5.519048 4.928670 1.345235 18 H 6.622705 7.100195 6.134736 4.932310 2.245416 19 O 6.206686 6.315074 4.555074 5.617574 1.405136 20 O 7.247609 7.299246 6.206576 5.235852 2.259984 21 C 7.170305 7.067037 5.693369 5.659790 2.289877 22 H 8.158508 8.081404 6.541065 6.744096 3.000480 23 H 7.017687 6.649474 5.560680 5.210429 2.992514 16 17 18 19 20 16 H 0.000000 17 C 2.246182 0.000000 18 H 2.901042 1.068171 0.000000 19 O 2.066611 2.261127 3.322696 0.000000 20 O 3.321656 1.402982 2.065259 2.333222 0.000000 21 C 3.261184 2.288997 3.260458 1.458100 1.457429 22 H 3.907728 2.999571 3.904798 2.085026 2.083212 23 H 3.894181 2.991397 3.895179 2.082145 2.082682 21 22 23 21 C 0.000000 22 H 1.097392 0.000000 23 H 1.097379 1.865532 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 1.006132 0.605234 0.886007 2 6 0 1.978655 1.414388 0.437125 3 6 0 2.093198 -1.390518 0.001835 4 6 0 1.013484 -0.822534 0.561902 5 1 0 0.182360 0.962250 1.499771 6 1 0 0.104811 -1.380198 0.790498 7 6 0 3.093517 0.906163 -0.433401 8 1 0 2.837925 1.138101 -1.490039 9 1 0 4.029782 1.457612 -0.219940 10 6 0 3.343389 -0.606242 -0.281089 11 1 0 3.843507 -0.990823 -1.190492 12 1 0 4.055348 -0.782588 0.554996 13 1 0 2.132798 -2.447540 -0.246704 14 1 0 1.996903 2.479283 0.652320 15 6 0 -1.836031 -0.511822 -1.095783 16 1 0 -1.261169 -1.133228 -1.747320 17 6 0 -2.279761 0.758114 -1.091097 18 1 0 -2.225081 1.602991 -1.742390 19 8 0 -2.229338 -1.176689 0.077959 20 8 0 -3.000647 1.025353 0.082474 21 6 0 -2.981309 -0.205139 0.863253 22 1 0 -4.012524 -0.565286 0.968897 23 1 0 -2.432428 -0.015744 1.794435 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2761379 0.5193419 0.4828087 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 345.9984831461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999092 -0.042005 0.000675 -0.007147 Ang= -4.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582247004610E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9984 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 0.000202837 0.000498716 0.000074401 2 6 0.000056699 -0.000336611 -0.000097240 3 6 -0.000278906 0.000423914 0.000125976 4 6 0.000468484 -0.000674616 -0.000226276 5 1 0.000246459 0.000540079 -0.000280293 6 1 0.000041638 -0.000337831 -0.000313120 7 6 -0.000481597 0.000360203 0.000280619 8 1 0.000006722 -0.000036055 0.000003358 9 1 -0.000068186 -0.000049146 0.000034105 10 6 -0.000166035 -0.000239246 0.000200939 11 1 -0.000054335 -0.000062545 -0.000083169 12 1 -0.000072250 -0.000037573 -0.000025638 13 1 0.000047856 0.000038828 0.000058680 14 1 0.000024314 -0.000019395 0.000048178 15 6 -0.000118726 0.000087312 0.000258714 16 1 0.000148655 -0.000030251 -0.000167094 17 6 0.000241679 -0.000500511 -0.000409187 18 1 0.000092930 -0.000004963 -0.000047497 19 8 0.000107095 0.000207305 -0.000471955 20 8 -0.000308175 0.000354396 0.000295410 21 6 -0.000145316 -0.000126355 0.000629083 22 1 0.000013772 -0.000111971 -0.000140174 23 1 -0.000005615 0.000056315 0.000252182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674616 RMS 0.000252985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000616913 RMS 0.000137410 Search for a local minimum. Step number 66 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 62 65 66 DE= -1.05D-04 DEPred=-1.22D-04 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 5.49D-01 DXNew= 1.9598D+00 1.6466D+00 Trust test= 8.61D-01 RLast= 5.49D-01 DXMaxT set to 1.65D+00 ITU= 1 1 1 -1 1 1 1 1 1 0 1 0 1 0 -1 1 -1 1 1 -1 ITU= 1 -1 1 1 1 1 1 1 1 1 1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 0 0 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.00035 0.00091 0.00271 0.00336 Eigenvalues --- 0.00541 0.00573 0.00833 0.01113 0.01246 Eigenvalues --- 0.01643 0.01733 0.01855 0.01905 0.02113 Eigenvalues --- 0.02251 0.02616 0.03224 0.03658 0.04599 Eigenvalues --- 0.04913 0.05067 0.05409 0.05677 0.06395 Eigenvalues --- 0.07286 0.07552 0.08249 0.09397 0.10703 Eigenvalues --- 0.11754 0.12838 0.14144 0.16035 0.16152 Eigenvalues --- 0.17564 0.19207 0.20888 0.21618 0.24042 Eigenvalues --- 0.28833 0.30091 0.30495 0.31127 0.31810 Eigenvalues --- 0.32445 0.32766 0.33162 0.33754 0.33999 Eigenvalues --- 0.34496 0.34656 0.35310 0.36357 0.36669 Eigenvalues --- 0.37033 0.37098 0.40496 0.45022 0.48328 Eigenvalues --- 0.59012 0.72630 1.10817 Eigenvalue 1 is 3.46D-05 Eigenvector: R15 R18 R11 D10 D31 1 -0.69406 -0.37798 -0.19339 -0.16262 -0.15738 D29 D27 D28 D9 D30 1 0.15238 0.15204 0.15172 -0.14686 0.13655 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 62 RFO step: Lambda=-8.02342422D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.41968 -3.86580 1.89488 0.80974 -0.25851 Iteration 1 RMS(Cart)= 0.07168208 RMS(Int)= 0.00703153 Iteration 2 RMS(Cart)= 0.00648546 RMS(Int)= 0.00403070 Iteration 3 RMS(Cart)= 0.00002877 RMS(Int)= 0.00403066 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00403066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53676 -0.00045 -0.00250 0.00183 -0.00155 2.53521 R2 2.76677 0.00059 -0.00034 0.00223 0.00321 2.76998 R3 2.05517 -0.00005 -0.00196 -0.00038 -0.00640 2.04877 R4 2.84027 -0.00048 -0.00289 -0.00017 -0.00741 2.83286 R5 2.05333 -0.00001 -0.00002 0.00011 0.00009 2.05342 R6 2.53679 -0.00062 0.00262 -0.00272 0.00036 2.53714 R7 2.83969 -0.00034 0.00213 -0.00210 0.00001 2.83971 R8 2.05332 -0.00005 0.00017 -0.00036 -0.00019 2.05313 R9 2.06052 0.00002 0.00044 -0.00062 -0.00009 2.06043 R10 5.30485 0.00019 0.14162 -0.00242 0.13751 5.44236 R11 5.76512 0.00015 -0.00488 0.03576 0.02977 5.79490 R12 2.10058 -0.00001 0.00168 -0.00046 0.00296 2.10354 R13 2.09261 -0.00007 -0.00047 0.00016 -0.00032 2.09230 R14 2.91104 0.00012 0.00018 -0.00075 -0.00095 2.91009 R15 9.61977 -0.00007 -0.33539 0.08051 -0.24976 9.37001 R16 2.09157 0.00012 0.00033 -0.00077 -0.00036 2.09122 R17 2.10178 -0.00006 -0.00017 0.00007 -0.00009 2.10169 R18 9.70739 -0.00010 -0.06967 -0.00123 -0.07252 9.63487 R19 2.01866 0.00013 -0.00214 0.00187 -0.00082 2.01784 R20 2.54213 -0.00023 -0.00328 0.00172 -0.00503 2.53710 R21 2.65532 -0.00020 -0.00234 0.00014 -0.00543 2.64990 R22 2.01855 0.00005 0.00022 -0.00055 -0.00199 2.01656 R23 2.65125 0.00057 0.00203 0.00126 0.00819 2.65944 R24 2.75541 0.00016 -0.00043 0.00084 0.00105 2.75646 R25 2.75414 0.00020 0.00220 -0.00112 0.00310 2.75725 R26 2.07377 0.00001 -0.00013 0.00040 0.00028 2.07405 R27 2.07375 0.00011 0.00054 -0.00085 -0.00035 2.07340 A1 2.10615 -0.00006 0.00048 0.00009 0.00234 2.10849 A2 2.14075 -0.00006 -0.00504 -0.00120 -0.01662 2.12413 A3 2.03628 0.00013 0.00457 0.00110 0.01428 2.05056 A4 2.12614 -0.00001 0.00061 -0.00121 -0.00036 2.12577 A5 2.13730 0.00000 -0.00014 0.00069 0.00054 2.13784 A6 2.01933 0.00001 -0.00042 0.00043 -0.00026 2.01907 A7 2.12572 0.00002 -0.00103 0.00052 -0.00058 2.12514 A8 2.13690 0.00002 0.00086 -0.00076 0.00018 2.13708 A9 2.02009 -0.00004 0.00010 0.00027 0.00036 2.02046 A10 2.10482 0.00000 -0.00156 -0.00015 -0.00406 2.10076 A11 2.03549 0.00010 0.00050 0.00291 0.00882 2.04431 A12 2.14284 -0.00010 0.00110 -0.00276 -0.00473 2.13811 A13 2.27892 -0.00019 -0.07258 0.01604 -0.05190 2.22701 A14 2.13332 -0.00015 -0.00734 -0.00428 -0.00160 2.13173 A15 1.88541 0.00008 -0.00270 -0.00084 -0.00790 1.87751 A16 1.92529 -0.00008 0.00028 0.00125 0.00364 1.92892 A17 1.97690 0.00009 -0.00140 0.00038 -0.00152 1.97538 A18 1.84807 0.00004 -0.00100 0.00155 -0.00121 1.84687 A19 1.91361 -0.00012 0.00631 -0.00226 0.01153 1.92514 A20 1.90997 -0.00001 -0.00140 -0.00004 -0.00438 1.90560 A21 1.87011 -0.00003 0.06200 -0.01351 0.05816 1.92827 A22 1.97803 -0.00003 -0.00200 0.00110 0.00037 1.97840 A23 1.92759 0.00002 0.00155 -0.00074 0.00161 1.92921 A24 1.88418 -0.00002 0.00122 -0.00076 0.00084 1.88502 A25 1.91049 0.00001 0.00190 -0.00090 0.00138 1.91186 A26 1.91116 0.00002 -0.00132 0.00045 -0.00306 1.90810 A27 1.84763 0.00000 -0.00137 0.00085 -0.00135 1.84629 A28 1.21288 0.00002 0.02970 -0.01000 0.02541 1.23829 A29 2.38735 -0.00001 -0.00127 -0.00008 -0.00277 2.38458 A30 1.96586 0.00001 0.00033 0.00081 0.00279 1.96864 A31 1.92991 0.00000 0.00096 -0.00079 0.00000 1.92991 A32 2.04039 -0.00011 -0.05629 0.01503 -0.03081 2.00959 A33 2.38572 -0.00005 -0.00544 0.00198 -0.00998 2.37574 A34 1.93074 0.00004 0.00002 0.00051 0.00174 1.93247 A35 1.96673 0.00001 0.00542 -0.00249 0.00824 1.97497 A36 1.51923 -0.00006 0.05773 -0.01077 0.05202 1.57125 A37 1.85351 0.00025 0.00125 -0.00003 0.00370 1.85721 A38 1.85510 -0.00011 -0.00080 -0.00072 -0.00364 1.85146 A39 1.85550 -0.00018 -0.00142 0.00105 -0.00182 1.85369 A40 1.89420 -0.00007 -0.00172 -0.00076 -0.00654 1.88766 A41 1.89026 0.00014 0.00373 -0.00099 0.00794 1.89820 A42 1.89250 -0.00003 -0.00029 0.00254 0.00608 1.89859 A43 1.89179 0.00002 0.00211 -0.00196 -0.00050 1.89129 A44 2.03193 0.00009 -0.00239 0.00021 -0.00498 2.02695 A45 0.85874 0.00017 -0.00874 -0.00171 -0.00409 0.85465 A46 2.02300 0.00004 0.05909 -0.01868 0.04483 2.06783 A47 1.63038 -0.00004 0.01066 -0.01363 -0.00792 1.62246 D1 0.02248 -0.00003 0.00160 0.00100 0.00597 0.02845 D2 3.13155 0.00004 0.00345 -0.00264 0.00302 3.13456 D3 -3.11946 -0.00010 -0.00085 0.00441 0.00901 -3.11045 D4 -0.01040 -0.00003 0.00100 0.00077 0.00606 -0.00433 D5 0.19125 0.00003 0.00333 -0.00227 -0.00143 0.18982 D6 -2.94122 -0.00002 -0.00038 -0.00153 -0.00742 -2.94864 D7 -2.95001 0.00009 0.00573 -0.00548 -0.00435 -2.95436 D8 0.20070 0.00004 0.00203 -0.00474 -0.01033 0.19037 D9 2.66740 0.00024 -0.07617 0.02820 -0.05734 2.61005 D10 -0.47453 0.00017 -0.07856 0.03149 -0.05440 -0.52893 D11 1.71223 0.00001 -0.00316 -0.00232 -0.00105 1.71117 D12 -2.55854 0.00005 -0.00569 -0.00027 -0.00501 -2.56355 D13 -0.41096 0.00004 -0.00831 0.00089 -0.00908 -0.42004 D14 -1.39890 -0.00006 -0.00489 0.00108 0.00169 -1.39721 D15 0.61351 -0.00001 -0.00742 0.00313 -0.00226 0.61125 D16 2.76109 -0.00002 -0.01004 0.00429 -0.00634 2.75476 D17 0.02934 0.00005 -0.00092 0.00161 0.00066 0.03000 D18 -3.12196 0.00010 0.00298 0.00086 0.00705 -3.11490 D19 3.13656 -0.00002 -0.00299 0.00294 -0.00060 3.13595 D20 -0.01474 0.00003 0.00091 0.00218 0.00579 -0.00895 D21 -0.41780 -0.00001 -0.00523 -0.00013 -0.00384 -0.42163 D22 -2.56862 -0.00001 -0.00744 0.00081 -0.00714 -2.57576 D23 1.70214 -0.00001 -0.00733 0.00062 -0.00687 1.69527 D24 2.75600 0.00005 -0.00330 -0.00135 -0.00265 2.75335 D25 0.60518 0.00005 -0.00551 -0.00042 -0.00595 0.59922 D26 -1.40725 0.00004 -0.00540 -0.00060 -0.00569 -1.41293 D27 0.10326 -0.00012 0.11110 -0.02485 0.08330 0.18657 D28 -3.02899 -0.00017 0.10734 -0.02411 0.07717 -2.95182 D29 0.36315 -0.00017 0.07835 -0.02863 0.05633 0.41948 D30 -0.86942 -0.00020 0.14173 -0.02633 0.12330 -0.74611 D31 -0.19732 0.00013 -0.10295 0.02727 -0.07451 -0.27182 D32 1.92823 0.00015 -0.02413 0.01524 -0.00074 1.92749 D33 -0.41596 -0.00008 -0.10298 0.00966 -0.08748 -0.50343 D34 -2.47848 -0.00004 -0.10147 0.00781 -0.08717 -2.56565 D35 1.74589 0.00000 -0.10246 0.00815 -0.08725 1.65865 D36 0.57880 0.00004 0.00934 -0.00083 0.00808 0.58687 D37 2.73900 0.00005 0.01136 -0.00169 0.01148 2.75049 D38 -1.52594 0.00006 0.01005 -0.00092 0.00892 -1.51701 D39 -1.52850 -0.00004 0.00922 0.00160 0.01100 -1.51751 D40 0.63170 -0.00003 0.01124 0.00075 0.01441 0.64611 D41 2.64995 -0.00001 0.00993 0.00152 0.01185 2.66179 D42 2.73481 -0.00001 0.00767 0.00103 0.00845 2.74326 D43 -1.38817 0.00000 0.00970 0.00018 0.01186 -1.37631 D44 0.63008 0.00001 0.00839 0.00095 0.00930 0.63938 D45 -0.71962 0.00001 0.14817 -0.01416 0.12856 -0.59106 D46 0.65044 -0.00003 -0.05898 0.00381 -0.05762 0.59283 D47 -1.53913 -0.00002 -0.05887 0.00355 -0.06020 -1.59932 D48 2.68569 -0.00004 -0.05753 0.00301 -0.05656 2.62913 D49 0.33830 -0.00001 0.11238 -0.01500 0.09991 0.43821 D50 1.52400 0.00014 -0.08708 0.01268 -0.07385 1.45016 D51 -1.60307 0.00015 -0.09285 0.01842 -0.07559 -1.67866 D52 0.01223 -0.00001 -0.00669 0.00336 -0.00419 0.00804 D53 -3.12973 0.00003 -0.00789 0.00461 -0.00822 -3.13794 D54 3.13951 -0.00003 -0.00101 -0.00230 -0.00246 3.13705 D55 -0.00245 0.00001 -0.00220 -0.00104 -0.00648 -0.00893 D56 3.12899 -0.00007 0.00572 -0.00142 0.00840 3.13739 D57 -0.00198 -0.00006 0.00149 0.00278 0.00716 0.00517 D58 -0.98871 -0.00012 -0.07890 0.01531 -0.06036 -1.04906 D59 2.15326 -0.00016 -0.07769 0.01404 -0.05626 2.09699 D60 0.00582 0.00004 0.00194 -0.00116 0.00298 0.00879 D61 -3.13605 0.00007 0.00107 -0.00022 -0.00006 -3.13611 D62 0.00540 0.00008 -0.00026 -0.00336 -0.00507 0.00032 D63 2.03798 -0.00008 -0.00215 -0.00023 -0.00216 2.03583 D64 -2.02442 0.00007 -0.00380 -0.00114 -0.00745 -2.03187 D65 -0.00678 -0.00007 -0.00094 0.00278 0.00146 -0.00532 D66 -2.04050 0.00011 0.00193 0.00187 0.00703 -2.03348 D67 2.02201 0.00001 0.00369 0.00121 0.00951 2.03151 D68 1.02679 -0.00007 0.01196 -0.01312 0.00975 1.03653 D69 0.22959 -0.00023 0.04638 -0.00995 0.03966 0.26925 D70 -0.97939 0.00005 0.01058 -0.01282 0.00799 -0.97139 D71 -1.77659 -0.00011 0.04500 -0.00965 0.03791 -1.73868 D72 -3.11739 0.00001 0.01097 -0.01478 0.00389 -3.11350 D73 2.36860 -0.00015 0.04538 -0.01160 0.03380 2.40241 Item Value Threshold Converged? Maximum Force 0.000617 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.261002 0.001800 NO RMS Displacement 0.071604 0.001200 NO Predicted change in Energy=-2.142315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.961899 0.640636 0.979917 2 6 0 2.007581 1.358277 0.542471 3 6 0 1.912415 -1.457221 0.182219 4 6 0 0.863433 -0.793628 0.693930 5 1 0 0.160018 1.092950 1.552461 6 1 0 -0.087812 -1.279918 0.911825 7 6 0 3.097725 0.743496 -0.282688 8 1 0 2.882011 0.974138 -1.350100 9 1 0 4.070296 1.223826 -0.060722 10 6 0 3.226726 -0.777627 -0.080219 11 1 0 3.727387 -1.226869 -0.958932 12 1 0 3.896260 -0.978320 0.784860 13 1 0 1.878421 -2.520647 -0.037755 14 1 0 2.105037 2.423597 0.733108 15 6 0 -1.867363 -0.577365 -1.154387 16 1 0 -1.317611 -1.319632 -1.690108 17 6 0 -2.183761 0.716057 -1.326013 18 1 0 -1.999975 1.461005 -2.067642 19 8 0 -2.394136 -1.057533 0.053212 20 8 0 -2.955566 1.187237 -0.247661 21 6 0 -3.104548 0.059403 0.665951 22 1 0 -4.167738 -0.205379 0.730032 23 1 0 -2.611987 0.314099 1.612710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341573 0.000000 3 C 2.437377 2.840046 0.000000 4 C 1.465809 2.441865 1.342597 0.000000 5 H 1.084162 2.122255 3.384055 2.188845 0.000000 6 H 2.189762 3.389272 2.136509 1.090333 2.470291 7 C 2.483245 1.499085 2.542489 2.882463 3.481381 8 H 3.037603 2.119909 3.033088 3.373086 3.980983 9 H 3.329440 2.153303 3.450142 3.863106 4.231993 10 C 2.874857 2.536956 1.502709 2.486909 3.945808 11 H 3.859358 3.448902 2.156249 3.334949 4.941132 12 H 3.357014 3.014224 2.127947 3.039805 4.340377 13 H 3.445197 3.924206 1.086471 2.132641 4.305784 14 H 2.132283 1.086623 3.924453 3.448717 2.495008 15 C 3.747466 4.652013 4.104557 3.304587 3.771902 16 H 4.020927 4.817936 3.735989 3.273725 4.303277 17 C 3.901049 4.633684 4.876122 3.955340 3.731080 18 H 4.328201 4.783696 5.374450 4.572609 4.231569 19 O 3.873697 5.044860 4.326982 3.330453 3.660058 20 O 4.141528 5.028557 5.556545 4.403995 3.599471 21 C 4.119757 5.276000 5.263465 4.058733 3.537161 22 H 5.204936 6.372971 6.231811 5.065572 4.592550 23 H 3.644134 4.855525 5.064987 3.761616 2.879973 6 7 8 9 10 6 H 0.000000 7 C 3.958373 0.000000 8 H 4.360840 1.113147 0.000000 9 H 4.950197 1.107195 1.771119 0.000000 10 C 3.496085 1.539952 2.190915 2.172052 0.000000 11 H 4.249506 2.176263 2.390001 2.632542 1.106624 12 H 3.997488 2.177606 3.065754 2.365322 1.112167 13 H 2.511411 3.493040 3.865613 4.338885 2.204052 14 H 4.307732 2.200002 2.654124 2.435541 3.488198 15 C 2.815957 5.211202 5.000202 6.300491 5.209960 16 H 2.878201 5.072723 4.797272 6.176862 4.851444 17 C 3.658530 5.383621 5.072399 6.400939 5.749475 18 H 4.477304 5.448617 4.958397 6.397826 6.023266 19 O 2.470992 5.789393 5.825349 6.856126 5.629408 20 O 3.956674 6.069634 5.944585 7.028444 6.489180 21 C 3.309823 6.311583 6.382796 7.304951 6.429807 22 H 4.222970 7.396818 7.444271 8.398400 7.460702 23 H 3.066526 6.031395 6.276775 6.948444 6.176442 11 12 13 14 15 11 H 0.000000 12 H 1.769493 0.000000 13 H 2.437438 2.669671 0.000000 14 H 4.338309 3.845022 5.009105 0.000000 15 C 5.635716 6.094325 4.365101 5.324319 0.000000 16 H 5.098552 5.781558 3.793063 5.621234 1.067795 17 C 6.233088 6.655325 5.351372 5.054648 1.342573 18 H 6.423129 6.989468 5.917427 5.061810 2.237537 19 O 6.206944 6.333297 4.517048 5.729143 1.402264 20 O 7.141126 7.259700 6.095891 5.300962 2.262776 21 C 7.139333 7.078299 5.655248 5.721337 2.291228 22 H 8.138123 8.101142 6.519663 6.801414 2.996854 23 H 7.012531 6.686774 5.560897 5.241565 3.000999 16 17 18 19 20 16 H 0.000000 17 C 2.242055 0.000000 18 H 2.887922 1.067116 0.000000 19 O 2.065615 2.256577 3.316084 0.000000 20 O 3.323845 1.407316 2.073749 2.333392 0.000000 21 C 3.262804 2.290625 3.264521 1.458657 1.459072 22 H 3.901521 3.002088 3.911906 2.080845 2.089168 23 H 3.905521 2.996839 3.903196 2.088269 2.083602 21 22 23 21 C 0.000000 22 H 1.097538 0.000000 23 H 1.097196 1.862616 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 1.059938 0.677471 0.907375 2 6 0 2.046784 1.429973 0.397773 3 6 0 2.030839 -1.389246 0.054825 4 6 0 0.995076 -0.761123 0.633810 5 1 0 0.282389 1.103801 1.531127 6 1 0 0.079126 -1.280327 0.917161 7 6 0 3.100693 0.850234 -0.496897 8 1 0 2.805289 1.066441 -1.548127 9 1 0 4.067742 1.366910 -0.342810 10 6 0 3.298702 -0.663950 -0.298168 11 1 0 3.755190 -1.100001 -1.207065 12 1 0 4.031870 -0.834962 0.520450 13 1 0 2.021111 -2.454513 -0.158554 14 1 0 2.117743 2.499262 0.577592 15 6 0 -1.860063 -0.655368 -1.026698 16 1 0 -1.320794 -1.380394 -1.595656 17 6 0 -2.234494 0.624646 -1.181191 18 1 0 -2.128490 1.371289 -1.936190 19 8 0 -2.286374 -1.147060 0.215414 20 8 0 -2.948689 1.073975 -0.054885 21 6 0 -2.994377 -0.052993 0.870722 22 1 0 -4.040419 -0.355833 1.007377 23 1 0 -2.448853 0.225138 1.781154 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2368483 0.5192209 0.4846493 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 345.7467931512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999088 0.042143 -0.000703 0.006765 Ang= 4.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580550514327E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9984 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 -0.000325817 -0.000759442 -0.000312978 2 6 0.000118171 0.000784011 0.000368274 3 6 -0.000132976 0.000523202 0.000117543 4 6 0.000899587 0.000511147 0.000312923 5 1 -0.001841962 -0.000359227 0.000996712 6 1 -0.000142458 0.000514929 -0.000296864 7 6 0.001137285 0.000183968 -0.001206017 8 1 0.000595740 -0.001204982 0.000256102 9 1 0.000101898 0.000310430 -0.000017298 10 6 -0.000117633 -0.000388554 -0.000464121 11 1 -0.000176821 -0.000052878 -0.000225483 12 1 -0.000105800 -0.000230597 0.000117863 13 1 0.000069615 0.000025941 0.000063062 14 1 -0.000147026 0.000172867 0.000147710 15 6 0.000720388 -0.001669640 0.000238075 16 1 0.000421048 -0.000427814 -0.000157014 17 6 -0.001907853 0.003130753 0.000313276 18 1 -0.000342517 0.001064764 0.000224456 19 8 -0.000298206 -0.001189296 0.001886368 20 8 0.001257480 -0.001616705 -0.001327001 21 6 -0.000208659 0.000479394 -0.000475812 22 1 -0.000119396 0.000486848 -0.000421113 23 1 0.000545909 -0.000289120 -0.000138665 ------------------------------------------------------------------- Cartesian Forces: Max 0.003130753 RMS 0.000800646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002699140 RMS 0.000462557 Search for a local minimum. Step number 67 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 64 65 66 67 DE= 1.70D-04 DEPred=-2.14D-04 R=-7.92D-01 Trust test=-7.92D-01 RLast= 4.78D-01 DXMaxT set to 8.23D-01 ITU= -1 1 1 1 -1 1 1 1 1 1 0 1 0 1 0 -1 1 -1 1 1 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 0 0 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00008 0.00057 0.00292 0.00355 Eigenvalues --- 0.00549 0.00649 0.00829 0.01088 0.01242 Eigenvalues --- 0.01643 0.01717 0.01857 0.01903 0.02113 Eigenvalues --- 0.02267 0.02534 0.03039 0.03658 0.04678 Eigenvalues --- 0.04816 0.05094 0.05253 0.05685 0.06285 Eigenvalues --- 0.07299 0.07472 0.08035 0.08354 0.09561 Eigenvalues --- 0.11767 0.11840 0.14204 0.16011 0.16150 Eigenvalues --- 0.17577 0.19278 0.20452 0.21649 0.23730 Eigenvalues --- 0.28994 0.30183 0.30784 0.31304 0.31806 Eigenvalues --- 0.32546 0.32803 0.33578 0.33737 0.34091 Eigenvalues --- 0.34553 0.34690 0.35307 0.35877 0.36732 Eigenvalues --- 0.37019 0.38148 0.39889 0.43777 0.47711 Eigenvalues --- 0.58741 0.66814 0.84023 Eigenvalue 1 is 4.90D-06 Eigenvector: R15 D30 D49 D10 D28 1 0.62492 -0.25555 -0.18161 0.17517 -0.17429 D31 D9 D45 D27 D29 1 0.17382 0.17187 -0.17075 -0.17032 -0.16390 Eigenvalue 2 is 7.81D-05 Eigenvector: R18 R10 R15 D30 R11 1 -0.52588 -0.32770 -0.31384 -0.20772 -0.18285 D32 D45 D41 D40 D39 1 -0.17077 -0.14711 -0.14000 -0.13691 -0.13466 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 63 RFO step: Lambda=-6.44970277D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08056 2.49010 -4.31109 1.86326 -0.12282 Iteration 1 RMS(Cart)= 0.09545230 RMS(Int)= 0.02459932 Iteration 2 RMS(Cart)= 0.01767841 RMS(Int)= 0.00621485 Iteration 3 RMS(Cart)= 0.00604903 RMS(Int)= 0.00131470 Iteration 4 RMS(Cart)= 0.00001725 RMS(Int)= 0.00131464 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00131464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53521 0.00118 0.00068 0.00017 0.00084 2.53605 R2 2.76998 -0.00071 -0.00144 -0.00035 -0.00220 2.76778 R3 2.04877 0.00124 0.00640 -0.00116 0.00362 2.05239 R4 2.83286 0.00167 0.00538 0.00039 0.00485 2.83772 R5 2.05342 0.00018 0.00018 -0.00039 -0.00021 2.05321 R6 2.53714 0.00000 0.00024 -0.00127 -0.00054 2.53660 R7 2.83971 -0.00020 0.00027 -0.00011 0.00057 2.84028 R8 2.05313 -0.00004 0.00042 -0.00034 0.00008 2.05321 R9 2.06043 0.00023 0.00008 0.00012 0.00074 2.06117 R10 5.44236 -0.00066 -0.10592 0.00576 -0.10070 5.34166 R11 5.79490 0.00007 0.05832 0.01056 0.06985 5.86474 R12 2.10354 -0.00040 -0.00243 0.00000 -0.00186 2.10168 R13 2.09230 0.00022 0.00018 -0.00007 0.00011 2.09241 R14 2.91009 0.00024 0.00057 -0.00006 0.00069 2.91078 R15 9.37001 0.00079 0.46542 0.05497 0.52165 9.89166 R16 2.09122 0.00024 -0.00063 0.00085 0.00060 2.09182 R17 2.10169 0.00007 -0.00010 0.00021 0.00012 2.10181 R18 9.63487 -0.00048 0.19907 0.01991 0.21808 9.85295 R19 2.01784 0.00035 0.00020 0.00122 0.00088 2.01872 R20 2.53710 0.00270 0.00334 0.00117 0.00328 2.54037 R21 2.64990 0.00102 0.00490 -0.00113 0.00266 2.65256 R22 2.01656 0.00046 0.00241 -0.00048 0.00103 2.01758 R23 2.65944 -0.00198 -0.00671 0.00135 -0.00440 2.65504 R24 2.75646 -0.00004 -0.00120 0.00079 -0.00043 2.75603 R25 2.75725 -0.00018 -0.00271 0.00002 -0.00227 2.75497 R26 2.07405 -0.00003 -0.00024 0.00021 -0.00002 2.07402 R27 2.07340 -0.00004 0.00020 0.00002 0.00029 2.07369 A1 2.10849 -0.00046 -0.00233 0.00036 -0.00093 2.10755 A2 2.12413 0.00065 0.01380 0.00038 0.01269 2.13682 A3 2.05056 -0.00019 -0.01146 -0.00075 -0.01176 2.03881 A4 2.12577 -0.00019 0.00055 -0.00101 -0.00056 2.12522 A5 2.13784 -0.00011 -0.00005 0.00009 0.00013 2.13797 A6 2.01907 0.00030 -0.00045 0.00089 0.00046 2.01954 A7 2.12514 0.00046 0.00022 0.00012 -0.00003 2.12512 A8 2.13708 -0.00018 0.00007 -0.00034 -0.00009 2.13699 A9 2.02046 -0.00027 -0.00030 0.00030 0.00017 2.02063 A10 2.10076 0.00052 0.00344 -0.00010 0.00267 2.10343 A11 2.04431 -0.00032 -0.00903 0.00087 -0.00778 2.03654 A12 2.13811 -0.00020 0.00557 -0.00077 0.00509 2.14320 A13 2.22701 0.00021 0.07622 0.00870 0.08659 2.31361 A14 2.13173 0.00036 -0.00413 0.00340 0.00137 2.13310 A15 1.87751 0.00002 0.00469 0.00004 0.00413 1.88165 A16 1.92892 -0.00001 -0.00391 0.00170 -0.00152 1.92740 A17 1.97538 -0.00001 0.00191 -0.00065 0.00086 1.97624 A18 1.84687 0.00005 0.00146 0.00121 0.00156 1.84843 A19 1.92514 -0.00015 -0.00747 -0.00301 -0.00801 1.91713 A20 1.90560 0.00010 0.00320 0.00078 0.00291 1.90851 A21 1.92827 0.00002 -0.08734 -0.00387 -0.08587 1.84241 A22 1.97840 -0.00031 -0.00087 -0.00033 -0.00050 1.97790 A23 1.92921 0.00032 -0.00262 0.00114 -0.00079 1.92842 A24 1.88502 -0.00002 -0.00003 -0.00045 -0.00050 1.88453 A25 1.91186 -0.00005 0.00114 -0.00210 -0.00123 1.91064 A26 1.90810 0.00016 0.00201 0.00094 0.00208 1.91018 A27 1.84629 -0.00007 0.00050 0.00093 0.00111 1.84740 A28 1.23829 0.00007 -0.05192 -0.00533 -0.05468 1.18361 A29 2.38458 -0.00007 0.00142 0.00066 0.00170 2.38627 A30 1.96864 0.00004 -0.00243 0.00042 -0.00168 1.96696 A31 1.92991 0.00003 0.00098 -0.00110 -0.00006 1.92985 A32 2.00959 0.00013 0.03868 0.00618 0.04761 2.05720 A33 2.37574 0.00035 0.00840 0.00047 0.00687 2.38261 A34 1.93247 -0.00065 -0.00206 0.00052 -0.00111 1.93136 A35 1.97497 0.00031 -0.00634 -0.00098 -0.00576 1.96921 A36 1.57125 0.00002 -0.07474 -0.00708 -0.07969 1.49156 A37 1.85721 -0.00084 -0.00394 0.00141 -0.00201 1.85520 A38 1.85146 0.00086 0.00316 -0.00036 0.00209 1.85355 A39 1.85369 0.00060 0.00188 -0.00049 0.00112 1.85481 A40 1.88766 -0.00020 0.00655 -0.00196 0.00329 1.89094 A41 1.89820 -0.00032 -0.00744 0.00085 -0.00472 1.89348 A42 1.89859 -0.00011 -0.00567 0.00182 -0.00295 1.89564 A43 1.89129 -0.00025 0.00200 -0.00208 -0.00014 1.89115 A44 2.02695 0.00032 0.00269 0.00169 0.00327 2.03022 A45 0.85465 -0.00014 -0.00594 -0.00143 -0.00701 0.84764 A46 2.06783 0.00008 -0.07810 -0.00725 -0.08158 1.98625 A47 1.62246 -0.00005 -0.00708 -0.00763 -0.01619 1.60627 D1 0.02845 0.00009 -0.00523 0.00246 -0.00201 0.02644 D2 3.13456 -0.00007 -0.00317 0.00139 -0.00079 3.13378 D3 -3.11045 0.00023 -0.00764 0.00391 -0.00304 -3.11349 D4 -0.00433 0.00007 -0.00558 0.00284 -0.00182 -0.00615 D5 0.18982 0.00000 -0.00008 0.00099 0.00028 0.19010 D6 -2.94864 0.00015 0.00152 0.00422 0.00411 -2.94453 D7 -2.95436 -0.00013 0.00221 -0.00041 0.00129 -2.95307 D8 0.19037 0.00002 0.00381 0.00283 0.00512 0.19549 D9 2.61005 -0.00036 0.10835 0.01541 0.12301 2.73306 D10 -0.52893 -0.00022 0.10603 0.01681 0.12200 -0.40693 D11 1.71117 -0.00025 0.00300 -0.00846 -0.00332 1.70785 D12 -2.56355 -0.00018 0.00530 -0.00611 0.00006 -2.56349 D13 -0.42004 -0.00007 0.00791 -0.00428 0.00334 -0.41671 D14 -1.39721 -0.00009 0.00106 -0.00745 -0.00446 -1.40168 D15 0.61125 -0.00002 0.00336 -0.00510 -0.00108 0.61016 D16 2.75476 0.00009 0.00598 -0.00326 0.00219 2.75695 D17 0.03000 -0.00011 0.00189 -0.00214 -0.00017 0.02983 D18 -3.11490 -0.00027 0.00011 -0.00555 -0.00426 -3.11917 D19 3.13595 -0.00003 0.00157 0.00071 0.00195 3.13790 D20 -0.00895 -0.00019 -0.00021 -0.00270 -0.00214 -0.01109 D21 -0.42163 0.00003 0.00132 0.00001 0.00155 -0.42009 D22 -2.57576 0.00009 0.00246 0.00214 0.00412 -2.57164 D23 1.69527 0.00001 0.00328 0.00067 0.00350 1.69877 D24 2.75335 -0.00004 0.00161 -0.00265 -0.00043 2.75292 D25 0.59922 0.00001 0.00275 -0.00052 0.00214 0.60137 D26 -1.41293 -0.00006 0.00357 -0.00199 0.00152 -1.41142 D27 0.18657 0.00003 -0.11877 -0.02080 -0.14043 0.04614 D28 -2.95182 0.00019 -0.11712 -0.01750 -0.13650 -3.08832 D29 0.41948 0.00013 -0.10402 -0.01699 -0.11965 0.29983 D30 -0.74611 0.00046 -0.16969 -0.01166 -0.18041 -0.92652 D31 -0.27182 -0.00018 0.11594 0.01980 0.13535 -0.13647 D32 1.92749 0.00008 0.01771 0.01808 0.03895 1.96644 D33 -0.50343 0.00029 0.09279 0.00851 0.10370 -0.39973 D34 -2.56565 0.00027 0.09424 0.00591 0.10263 -2.46302 D35 1.65865 0.00020 0.09349 0.00585 0.10243 1.76108 D36 0.58687 -0.00012 -0.00610 0.00301 -0.00316 0.58372 D37 2.75049 0.00004 -0.00928 0.00266 -0.00547 2.74501 D38 -1.51701 0.00001 -0.00691 0.00313 -0.00366 -1.52067 D39 -1.51751 -0.00003 -0.00806 0.00555 -0.00332 -1.52083 D40 0.64611 0.00013 -0.01124 0.00520 -0.00564 0.64047 D41 2.66179 0.00010 -0.00887 0.00567 -0.00383 2.65797 D42 2.74326 -0.00007 -0.00742 0.00534 -0.00235 2.74091 D43 -1.37631 0.00009 -0.01059 0.00498 -0.00467 -1.38098 D44 0.63938 0.00006 -0.00822 0.00546 -0.00285 0.63652 D45 -0.59106 -0.00092 -0.12516 -0.01383 -0.14221 -0.73328 D46 0.59283 -0.00043 0.06801 0.00143 0.06803 0.66086 D47 -1.59932 -0.00022 0.07014 0.00256 0.07010 -1.52923 D48 2.62913 -0.00034 0.06693 0.00200 0.06767 2.69680 D49 0.43821 -0.00024 -0.13245 -0.00919 -0.14048 0.29773 D50 1.45016 -0.00033 0.10786 0.00969 0.11889 1.56905 D51 -1.67866 -0.00036 0.11010 0.01262 0.12348 -1.55518 D52 0.00804 -0.00019 0.00960 0.00024 0.00996 0.01800 D53 -3.13794 -0.00020 0.01001 0.00064 0.00919 -3.12876 D54 3.13705 -0.00016 0.00739 -0.00264 0.00543 -3.14070 D55 -0.00893 -0.00017 0.00779 -0.00224 0.00466 -0.00427 D56 3.13739 0.00028 -0.00875 0.00051 -0.00712 3.13028 D57 0.00517 0.00026 -0.00713 0.00265 -0.00378 0.00140 D58 -1.04906 0.00060 0.06811 0.00864 0.07715 -0.97191 D59 2.09699 0.00061 0.06770 0.00823 0.07793 2.17492 D60 0.00879 0.00001 -0.00504 0.00086 -0.00351 0.00529 D61 -3.13611 0.00001 -0.00473 0.00116 -0.00405 -3.14016 D62 0.00032 -0.00024 0.00382 -0.00203 0.00151 0.00184 D63 2.03583 -0.00016 0.00143 -0.00113 0.00028 2.03611 D64 -2.03187 -0.00010 0.00417 0.00023 0.00342 -2.02845 D65 -0.00532 0.00014 0.00053 0.00077 0.00109 -0.00423 D66 -2.03348 0.00011 -0.00527 0.00241 -0.00187 -2.03535 D67 2.03151 -0.00005 -0.00617 0.00048 -0.00389 2.02763 D68 1.03653 0.00068 -0.03732 -0.00933 -0.04279 0.99374 D69 0.26925 0.00094 -0.05425 -0.00555 -0.05953 0.20972 D70 -0.97139 0.00028 -0.03670 -0.00810 -0.04157 -1.01296 D71 -1.73868 0.00053 -0.05363 -0.00432 -0.05830 -1.79698 D72 -3.11350 0.00040 -0.03271 -0.01005 -0.03988 3.12980 D73 2.40241 0.00066 -0.04964 -0.00627 -0.05662 2.34579 Item Value Threshold Converged? Maximum Force 0.002699 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.381752 0.001800 NO RMS Displacement 0.104503 0.001200 NO Predicted change in Energy=-1.809842D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.926840 0.616657 0.849303 2 6 0 1.978443 1.337024 0.429524 3 6 0 1.973559 -1.497151 0.232975 4 6 0 0.881918 -0.832800 0.643770 5 1 0 0.075050 1.067070 1.350446 6 1 0 -0.072541 -1.325176 0.834164 7 6 0 3.132328 0.703988 -0.293512 8 1 0 2.976674 0.858633 -1.383816 9 1 0 4.077079 1.225188 -0.044904 10 6 0 3.285104 -0.799427 0.004780 11 1 0 3.843702 -1.284121 -0.818849 12 1 0 3.908881 -0.934666 0.915641 13 1 0 1.976256 -2.571950 0.073877 14 1 0 2.038080 2.413923 0.560802 15 6 0 -1.875554 -0.446260 -1.167926 16 1 0 -1.284652 -1.123024 -1.745863 17 6 0 -2.280765 0.831500 -1.269402 18 1 0 -2.167508 1.626508 -1.972987 19 8 0 -2.348041 -1.020471 0.022593 20 8 0 -3.056213 1.195524 -0.155777 21 6 0 -3.114943 0.017794 0.701476 22 1 0 -4.159009 -0.313427 0.770614 23 1 0 -2.615977 0.255248 1.649541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342018 0.000000 3 C 2.437964 2.840986 0.000000 4 C 1.464646 2.440575 1.342310 0.000000 5 H 1.086076 2.131637 3.380578 2.181727 0.000000 6 H 2.183966 3.384905 2.139517 1.090723 2.451769 7 C 2.485524 1.501654 2.542626 2.881764 3.490183 8 H 3.040919 2.124505 3.028196 3.370468 3.992374 9 H 3.330754 2.154498 3.451542 3.862466 4.241254 10 C 2.877486 2.540116 1.503011 2.486912 3.949566 11 H 3.860540 3.450801 2.156188 3.333933 4.943346 12 H 3.362079 3.020509 2.127884 3.040855 4.346753 13 H 3.445254 3.925120 1.086514 2.132369 4.299614 14 H 2.132663 1.086510 3.925320 3.447435 2.508194 15 C 3.612812 4.537096 4.228778 3.321943 3.526645 16 H 3.827802 4.629463 3.830367 3.238611 4.028949 17 C 3.850169 4.613324 5.077306 4.053725 3.531142 18 H 4.308145 4.800498 5.636662 4.711116 4.048117 19 O 3.753463 4.943869 4.352897 3.294498 3.463003 20 O 4.148492 5.070539 5.718412 4.501361 3.477070 21 C 4.088581 5.268483 5.329860 4.086775 3.420263 22 H 5.170794 6.364641 6.268864 5.069199 4.491017 23 H 3.650007 4.875180 5.112867 3.798775 2.826684 6 7 8 9 10 6 H 0.000000 7 C 3.957316 0.000000 8 H 4.357312 1.112162 0.000000 9 H 4.949391 1.107254 1.771423 0.000000 10 C 3.498296 1.540316 2.184603 2.174571 0.000000 11 H 4.251011 2.175916 2.379563 2.636303 1.106943 12 H 4.001358 2.179512 3.061443 2.369791 1.112230 13 H 2.515959 3.493315 3.859354 4.341179 2.204473 14 H 4.302361 2.202524 2.661095 2.436696 3.491397 15 C 2.834027 5.212154 5.029261 6.284008 5.303994 16 H 2.857729 4.995699 4.713485 6.095533 4.904298 17 C 3.735304 5.501836 5.258754 6.486646 5.938213 18 H 4.580548 5.635596 5.234441 6.547781 6.287107 19 O 2.435034 5.753966 5.819073 6.806593 5.637509 20 O 4.029418 6.209559 6.165817 7.134216 6.649655 21 C 3.328270 6.363117 6.493324 7.330762 6.489518 22 H 4.210332 7.438487 7.545414 8.418168 7.499168 23 H 3.103489 6.084393 6.390859 6.972011 6.216136 11 12 13 14 15 11 H 0.000000 12 H 1.770543 0.000000 13 H 2.437790 2.669140 0.000000 14 H 4.340419 3.852124 5.009976 0.000000 15 C 5.790833 6.167615 4.571331 5.146424 0.000000 16 H 5.213954 5.838824 4.005541 5.373197 1.068263 17 C 6.495225 6.797462 5.613386 4.950367 1.344308 18 H 6.777791 7.199048 6.243996 4.972634 2.242705 19 O 6.254216 6.320916 4.594482 5.596677 1.403673 20 O 7.361870 7.361942 6.290656 5.286757 2.261384 21 C 7.240795 7.091344 5.746387 5.684617 2.290436 22 H 8.216570 8.093073 6.574788 6.773948 2.998292 23 H 7.084494 6.672952 5.618217 5.244567 2.996408 16 17 18 19 20 16 H 0.000000 17 C 2.244866 0.000000 18 H 2.896713 1.067659 0.000000 19 O 2.066095 2.259109 3.319854 0.000000 20 O 3.323021 1.404989 2.068284 2.333229 0.000000 21 C 3.262039 2.289614 3.261648 1.458429 1.457868 22 H 3.905129 3.000054 3.905992 2.083039 2.085975 23 H 3.898823 2.994104 3.899255 2.084755 2.082570 21 22 23 21 C 0.000000 22 H 1.097525 0.000000 23 H 1.097350 1.864631 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 1.002682 0.588410 0.848072 2 6 0 1.982448 1.410243 0.441057 3 6 0 2.132800 -1.388649 -0.022409 4 6 0 1.030910 -0.836168 0.509004 5 1 0 0.157901 0.935504 1.435808 6 1 0 0.120524 -1.404282 0.704247 7 6 0 3.125500 0.921335 -0.401183 8 1 0 2.894901 1.164315 -1.461697 9 1 0 4.051241 1.477475 -0.156803 10 6 0 3.384572 -0.590030 -0.255469 11 1 0 3.919604 -0.960695 -1.150830 12 1 0 4.069539 -0.767232 0.602712 13 1 0 2.189202 -2.442072 -0.282471 14 1 0 1.986338 2.472301 0.670229 15 6 0 -1.849741 -0.464579 -1.103161 16 1 0 -1.256232 -1.046416 -1.774278 17 6 0 -2.335046 0.788354 -1.060695 18 1 0 -2.311932 1.649788 -1.691007 19 8 0 -2.214171 -1.174086 0.051866 20 8 0 -3.061373 0.998719 0.123447 21 6 0 -2.998225 -0.253535 0.867256 22 1 0 -4.014785 -0.656225 0.962174 23 1 0 -2.457340 -0.071798 1.804588 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3125445 0.5103998 0.4741268 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 345.4489846868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998506 -0.053846 0.000450 -0.009324 Ang= -6.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582764581752E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9984 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 -0.000013596 0.000009791 -0.000047698 2 6 0.000093090 0.000061002 0.000058810 3 6 -0.000061855 0.000447868 -0.000015490 4 6 0.000432390 -0.000244359 -0.000058178 5 1 -0.000547113 0.000488051 0.000269769 6 1 0.000164491 -0.000129019 -0.000321835 7 6 0.000069913 0.000222421 -0.000238710 8 1 0.000299984 -0.000406901 0.000103410 9 1 -0.000048206 0.000087820 0.000007330 10 6 -0.000200152 -0.000389791 -0.000043566 11 1 -0.000162126 -0.000052984 -0.000039745 12 1 -0.000110228 -0.000110397 -0.000010982 13 1 0.000103657 0.000027547 0.000096675 14 1 -0.000053267 0.000062156 0.000073416 15 6 0.000333276 -0.000319264 0.000166080 16 1 0.000202348 -0.000164994 -0.000200933 17 6 -0.000790539 0.000757198 0.000004869 18 1 -0.000015558 0.000407122 0.000053313 19 8 -0.000056533 -0.000452200 0.000527380 20 8 0.000381071 -0.000419677 -0.000539584 21 6 -0.000173869 0.000039540 0.000284177 22 1 -0.000038548 0.000185194 -0.000229132 23 1 0.000191371 -0.000106127 0.000100624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790539 RMS 0.000268484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000744422 RMS 0.000151539 Search for a local minimum. Step number 68 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 66 67 68 DE= -2.21D-04 DEPred=-1.81D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 8.04D-01 DXNew= 1.3846D+00 2.4135D+00 Trust test= 1.22D+00 RLast= 8.04D-01 DXMaxT set to 1.38D+00 ITU= 1 -1 1 1 1 -1 1 1 1 1 1 0 1 0 1 0 -1 1 -1 1 ITU= 1 -1 1 -1 1 1 1 1 1 1 1 1 1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 0 0 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00014 0.00070 0.00275 0.00314 Eigenvalues --- 0.00557 0.00626 0.00828 0.01091 0.01250 Eigenvalues --- 0.01626 0.01715 0.01848 0.01897 0.02100 Eigenvalues --- 0.02251 0.02428 0.03148 0.03610 0.04679 Eigenvalues --- 0.04863 0.05081 0.05424 0.05562 0.06447 Eigenvalues --- 0.07284 0.07474 0.08212 0.08507 0.09839 Eigenvalues --- 0.11681 0.11902 0.14079 0.16013 0.16147 Eigenvalues --- 0.17441 0.19493 0.20329 0.21581 0.23858 Eigenvalues --- 0.28815 0.30093 0.30749 0.30899 0.31790 Eigenvalues --- 0.32352 0.32750 0.33481 0.33737 0.34263 Eigenvalues --- 0.34366 0.34890 0.35342 0.35493 0.36606 Eigenvalues --- 0.37077 0.37235 0.40301 0.44301 0.47644 Eigenvalues --- 0.58439 0.71051 0.82273 Eigenvalue 1 is 5.07D-06 Eigenvector: R15 D30 D49 D45 D9 1 0.60600 -0.26344 -0.18797 -0.17655 0.16965 D27 D31 D10 R18 D28 1 -0.16595 0.16477 0.16367 0.16343 -0.16174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 68 67 66 65 64 RFO step: Lambda=-1.15743242D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.30921 0.88332 2.29020 -4.36006 1.87733 Iteration 1 RMS(Cart)= 0.00809413 RMS(Int)= 0.00184190 Iteration 2 RMS(Cart)= 0.00005337 RMS(Int)= 0.00184165 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00184165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53605 0.00011 -0.00043 0.00027 -0.00020 2.53584 R2 2.76778 0.00026 0.00043 -0.00024 0.00029 2.76807 R3 2.05239 0.00051 0.00255 -0.00055 -0.00024 2.05214 R4 2.83772 0.00028 0.00053 0.00042 -0.00064 2.83707 R5 2.05321 0.00007 0.00034 -0.00020 0.00013 2.05334 R6 2.53660 -0.00026 0.00094 -0.00120 0.00005 2.53664 R7 2.84028 -0.00044 0.00001 -0.00053 -0.00045 2.83983 R8 2.05321 -0.00004 0.00035 -0.00022 0.00013 2.05334 R9 2.06117 0.00001 -0.00041 0.00010 0.00018 2.06135 R10 5.34166 -0.00015 -0.00182 -0.00004 -0.00286 5.33880 R11 5.86474 0.00021 0.00485 0.00735 0.01278 5.87753 R12 2.10168 -0.00014 -0.00052 -0.00023 -0.00007 2.10161 R13 2.09241 0.00000 0.00003 -0.00003 0.00000 2.09241 R14 2.91078 0.00018 0.00001 0.00014 0.00021 2.91099 R15 9.89166 0.00028 -0.00203 0.03290 0.03292 9.92458 R16 2.09182 0.00008 -0.00098 0.00068 -0.00003 2.09179 R17 2.10181 -0.00006 -0.00020 0.00006 -0.00014 2.10167 R18 9.85295 -0.00027 0.00974 -0.00020 0.00864 9.86158 R19 2.01872 0.00018 -0.00073 0.00116 -0.00004 2.01868 R20 2.54037 0.00074 -0.00006 0.00134 -0.00050 2.53988 R21 2.65256 0.00040 0.00191 -0.00056 -0.00009 2.65246 R22 2.01758 0.00023 0.00135 -0.00026 -0.00016 2.01742 R23 2.65504 -0.00052 -0.00218 0.00052 0.00003 2.65507 R24 2.75603 0.00005 -0.00069 0.00069 0.00025 2.75628 R25 2.75497 0.00011 -0.00029 0.00008 0.00043 2.75540 R26 2.07402 -0.00003 -0.00023 0.00007 -0.00016 2.07386 R27 2.07369 0.00006 0.00000 -0.00011 -0.00008 2.07361 A1 2.10755 -0.00026 -0.00127 -0.00001 -0.00004 2.10752 A2 2.13682 0.00014 0.00155 0.00028 -0.00139 2.13543 A3 2.03881 0.00013 -0.00029 -0.00027 0.00143 2.04024 A4 2.12522 -0.00005 0.00111 -0.00024 0.00072 2.12593 A5 2.13797 -0.00006 -0.00022 -0.00028 -0.00037 2.13760 A6 2.01954 0.00011 -0.00086 0.00051 -0.00033 2.01920 A7 2.12512 0.00017 0.00019 0.00071 0.00057 2.12569 A8 2.13699 -0.00001 0.00022 -0.00042 -0.00003 2.13697 A9 2.02063 -0.00017 -0.00046 -0.00024 -0.00057 2.02006 A10 2.10343 0.00018 0.00077 0.00008 -0.00017 2.10326 A11 2.03654 -0.00001 -0.00171 0.00164 0.00181 2.03835 A12 2.14320 -0.00017 0.00094 -0.00174 -0.00164 2.14156 A13 2.31361 -0.00020 -0.00387 0.00466 0.00356 2.31717 A14 2.13310 -0.00004 -0.00661 -0.00123 -0.00393 2.12917 A15 1.88165 0.00008 0.00064 0.00106 0.00043 1.88208 A16 1.92740 -0.00009 -0.00231 0.00078 -0.00043 1.92697 A17 1.97624 0.00007 0.00099 -0.00006 0.00048 1.97673 A18 1.84843 0.00003 -0.00009 0.00071 -0.00071 1.84772 A19 1.91713 -0.00013 0.00040 -0.00326 0.00061 1.91774 A20 1.90851 0.00004 0.00033 0.00078 -0.00045 1.90806 A21 1.84241 -0.00005 -0.00882 -0.00637 -0.00863 1.83378 A22 1.97790 -0.00011 -0.00051 0.00018 0.00066 1.97855 A23 1.92842 0.00012 -0.00159 0.00046 -0.00051 1.92791 A24 1.88453 -0.00004 0.00049 -0.00050 0.00004 1.88457 A25 1.91064 -0.00001 0.00218 -0.00197 0.00003 1.91067 A26 1.91018 0.00007 -0.00002 0.00102 -0.00024 1.90993 A27 1.84740 -0.00003 -0.00059 0.00091 -0.00002 1.84738 A28 1.18361 0.00003 -0.00324 -0.00205 -0.00218 1.18143 A29 2.38627 -0.00003 -0.00030 0.00062 -0.00043 2.38584 A30 1.96696 -0.00003 -0.00073 0.00026 0.00038 1.96735 A31 1.92985 0.00006 0.00103 -0.00090 0.00007 1.92991 A32 2.05720 -0.00004 -0.00652 0.00500 0.00283 2.06003 A33 2.38261 0.00008 0.00131 0.00076 -0.00081 2.38180 A34 1.93136 -0.00024 -0.00095 0.00035 0.00010 1.93146 A35 1.96921 0.00016 -0.00035 -0.00111 0.00071 1.96992 A36 1.49156 -0.00004 -0.00163 -0.00530 -0.00401 1.48754 A37 1.85520 -0.00022 -0.00169 0.00097 0.00017 1.85537 A38 1.85355 0.00032 0.00109 -0.00004 0.00005 1.85361 A39 1.85481 0.00008 0.00051 -0.00039 -0.00039 1.85441 A40 1.89094 -0.00011 0.00300 -0.00122 0.00000 1.89095 A41 1.89348 0.00000 -0.00244 0.00007 0.00010 1.89357 A42 1.89564 -0.00006 -0.00280 0.00079 -0.00059 1.89505 A43 1.89115 -0.00008 0.00213 -0.00173 0.00033 1.89148 A44 2.03022 0.00016 -0.00032 0.00227 0.00048 2.03070 A45 0.84764 0.00013 -0.00130 -0.00025 0.00010 0.84773 A46 1.98625 0.00007 -0.00428 -0.00712 -0.00761 1.97865 A47 1.60627 -0.00007 0.00593 -0.00377 0.00001 1.60628 D1 0.02644 0.00000 -0.00287 0.00155 0.00000 0.02643 D2 3.13378 0.00000 -0.00167 0.00106 0.00071 3.13448 D3 -3.11349 -0.00001 -0.00465 0.00180 -0.00118 -3.11467 D4 -0.00615 -0.00001 -0.00344 0.00130 -0.00047 -0.00662 D5 0.19010 0.00002 -0.00030 -0.00007 -0.00143 0.18867 D6 -2.94453 0.00003 -0.00239 0.00271 -0.00215 -2.94668 D7 -2.95307 0.00004 0.00135 -0.00030 -0.00032 -2.95339 D8 0.19549 0.00004 -0.00074 0.00248 -0.00104 0.19445 D9 2.73306 0.00005 -0.00053 0.01279 0.01017 2.74323 D10 -0.40693 0.00004 -0.00223 0.01303 0.00904 -0.39789 D11 1.70785 -0.00006 0.00565 -0.00411 0.00424 1.71209 D12 -2.56349 -0.00003 0.00466 -0.00226 0.00341 -2.56009 D13 -0.41671 0.00001 0.00406 -0.00070 0.00285 -0.41386 D14 -1.40168 -0.00005 0.00451 -0.00364 0.00358 -1.39810 D15 0.61016 -0.00003 0.00352 -0.00178 0.00275 0.61291 D16 2.75695 0.00001 0.00292 -0.00022 0.00219 2.75914 D17 0.02983 -0.00001 0.00179 -0.00214 -0.00026 0.02957 D18 -3.11917 -0.00001 0.00396 -0.00508 0.00052 -3.11865 D19 3.13790 -0.00005 -0.00038 -0.00019 -0.00094 3.13696 D20 -0.01109 -0.00005 0.00179 -0.00313 -0.00017 -0.01126 D21 -0.42009 0.00000 -0.00009 0.00269 0.00308 -0.41701 D22 -2.57164 0.00000 -0.00137 0.00479 0.00295 -2.56869 D23 1.69877 -0.00001 -0.00010 0.00374 0.00322 1.70199 D24 2.75292 0.00003 0.00193 0.00087 0.00370 2.75662 D25 0.60137 0.00004 0.00065 0.00297 0.00358 0.60494 D26 -1.41142 0.00003 0.00192 0.00192 0.00385 -1.40756 D27 0.04614 -0.00004 0.00951 -0.01486 -0.00682 0.03932 D28 -3.08832 -0.00003 0.00738 -0.01202 -0.00756 -3.09588 D29 0.29983 -0.00008 0.00250 -0.01324 -0.00838 0.29145 D30 -0.92652 0.00001 -0.00390 -0.01501 -0.01677 -0.94329 D31 -0.13647 0.00001 -0.00690 0.01418 0.00749 -0.12898 D32 1.96644 0.00012 -0.01541 0.00799 -0.00332 1.96312 D33 -0.39973 0.00002 -0.00599 0.00855 0.00613 -0.39361 D34 -2.46302 0.00007 -0.00359 0.00675 0.00678 -2.45624 D35 1.76108 0.00007 -0.00413 0.00712 0.00739 1.76847 D36 0.58372 0.00000 -0.00272 -0.00135 -0.00422 0.57950 D37 2.74501 0.00007 -0.00350 -0.00211 -0.00440 2.74062 D38 -1.52067 0.00007 -0.00300 -0.00155 -0.00454 -1.52521 D39 -1.52083 -0.00005 -0.00448 -0.00034 -0.00554 -1.52637 D40 0.64047 0.00002 -0.00526 -0.00110 -0.00571 0.63475 D41 2.65797 0.00002 -0.00476 -0.00054 -0.00586 2.65211 D42 2.74091 -0.00004 -0.00477 0.00020 -0.00478 2.73613 D43 -1.38098 0.00003 -0.00555 -0.00056 -0.00495 -1.38593 D44 0.63652 0.00003 -0.00505 0.00000 -0.00510 0.63143 D45 -0.73328 -0.00031 0.01172 -0.01455 -0.00673 -0.74000 D46 0.66086 -0.00013 0.00412 0.00456 0.00693 0.66779 D47 -1.52923 -0.00007 0.00433 0.00542 0.00643 -1.52280 D48 2.69680 -0.00013 0.00357 0.00472 0.00671 2.70351 D49 0.29773 -0.00012 -0.00240 -0.00932 -0.01031 0.28742 D50 1.56905 0.00002 -0.00042 0.00804 0.00890 1.57795 D51 -1.55518 0.00001 -0.00266 0.00940 0.00720 -1.54798 D52 0.01800 -0.00012 0.00050 -0.00114 -0.00058 0.01742 D53 -3.12876 -0.00009 0.00100 0.00020 -0.00086 -3.12962 D54 -3.14070 -0.00011 0.00269 -0.00247 0.00109 -3.13961 D55 -0.00427 -0.00007 0.00319 -0.00113 0.00081 -0.00346 D56 3.13028 0.00007 -0.00181 0.00017 0.00000 3.13028 D57 0.00140 0.00006 -0.00345 0.00114 -0.00124 0.00016 D58 -0.97191 0.00014 -0.00487 0.00931 0.00564 -0.96627 D59 2.17492 0.00011 -0.00537 0.00794 0.00593 2.18085 D60 0.00529 0.00006 -0.00154 0.00062 -0.00003 0.00525 D61 -3.14016 0.00008 -0.00118 0.00163 -0.00025 -3.14041 D62 0.00184 -0.00002 0.00240 -0.00073 0.00117 0.00300 D63 2.03611 -0.00011 0.00089 -0.00062 0.00028 2.03639 D64 -2.02845 0.00002 0.00085 0.00144 0.00094 -2.02751 D65 -0.00423 -0.00002 -0.00061 0.00009 -0.00071 -0.00494 D66 -2.03535 0.00010 -0.00299 0.00133 -0.00022 -2.03557 D67 2.02763 -0.00001 -0.00214 -0.00087 -0.00064 2.02698 D68 0.99374 0.00028 -0.00167 -0.00606 -0.00259 0.99115 D69 0.20972 0.00020 -0.00014 -0.00634 -0.00565 0.20408 D70 -1.01296 0.00023 -0.00213 -0.00474 -0.00235 -1.01531 D71 -1.79698 0.00014 -0.00059 -0.00502 -0.00540 -1.80238 D72 3.12980 0.00025 0.00011 -0.00601 -0.00217 3.12763 D73 2.34579 0.00017 0.00164 -0.00629 -0.00523 2.34056 Item Value Threshold Converged? Maximum Force 0.000744 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.031367 0.001800 NO RMS Displacement 0.008128 0.001200 NO Predicted change in Energy=-5.810729D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.923018 0.613350 0.839200 2 6 0 1.974116 1.334277 0.419461 3 6 0 1.978546 -1.500703 0.238788 4 6 0 0.883430 -0.837634 0.642422 5 1 0 0.068960 1.065400 1.334699 6 1 0 -0.069040 -1.333856 0.833346 7 6 0 3.133208 0.701436 -0.294653 8 1 0 2.984429 0.852755 -1.386344 9 1 0 4.075189 1.225690 -0.041977 10 6 0 3.288405 -0.800653 0.009584 11 1 0 3.848849 -1.287483 -0.811507 12 1 0 3.911467 -0.930995 0.921555 13 1 0 1.985605 -2.576619 0.087070 14 1 0 2.029846 2.412133 0.545076 15 6 0 -1.874755 -0.435016 -1.168399 16 1 0 -1.281397 -1.106425 -1.750011 17 6 0 -2.285694 0.841073 -1.264216 18 1 0 -2.175910 1.638996 -1.964914 19 8 0 -2.345176 -1.016907 0.019148 20 8 0 -3.062541 1.196875 -0.148891 21 6 0 -3.115903 0.015094 0.703510 22 1 0 -4.158613 -0.320392 0.771205 23 1 0 -2.617326 0.250187 1.652319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341910 0.000000 3 C 2.438002 2.840735 0.000000 4 C 1.464801 2.440595 1.342334 0.000000 5 H 1.085948 2.130627 3.381187 2.182692 0.000000 6 H 2.185366 3.385959 2.138679 1.090820 2.454960 7 C 2.485623 1.501313 2.543073 2.882420 3.489538 8 H 3.042988 2.124507 3.031769 3.374538 3.993652 9 H 3.329807 2.153886 3.450790 3.861739 4.239198 10 C 2.877972 2.540331 1.502775 2.487118 3.950052 11 H 3.859856 3.450150 2.155601 3.333164 4.942653 12 H 3.364909 3.022728 2.127656 3.042309 4.349844 13 H 3.445387 3.925012 1.086583 2.132434 4.300512 14 H 2.132416 1.086581 3.925140 3.447423 2.506445 15 C 3.599592 4.523882 4.238372 3.323967 3.506391 16 H 3.810654 4.611074 3.839011 3.237662 4.006959 17 C 3.843442 4.606951 5.091825 4.061609 3.514125 18 H 4.303297 4.795917 5.654513 4.721383 4.031861 19 O 3.743170 4.934025 4.356246 3.293100 3.448874 20 O 4.147471 5.070485 5.730601 4.509555 3.467654 21 C 4.085243 5.265854 5.335450 4.089687 3.412462 22 H 5.167154 6.361763 6.272267 5.070140 4.484454 23 H 3.650629 4.876119 5.117199 3.802439 2.825171 6 7 8 9 10 6 H 0.000000 7 C 3.958433 0.000000 8 H 4.362564 1.112125 0.000000 9 H 4.948949 1.107255 1.770920 0.000000 10 C 3.497903 1.540428 2.185126 2.174340 0.000000 11 H 4.249417 2.176024 2.378714 2.638076 1.106929 12 H 4.001815 2.179376 3.060648 2.367802 1.112154 13 H 2.514548 3.494045 3.863833 4.340572 2.203939 14 H 4.303586 2.202052 2.659562 2.436330 3.491807 15 C 2.841743 5.209094 5.031653 6.279220 5.308442 16 H 2.862737 4.987501 4.708281 6.086801 4.906400 17 C 3.747484 5.506728 5.271551 6.488653 5.948816 18 H 4.594236 5.644071 5.251859 6.553224 6.301530 19 O 2.438067 5.750119 5.820287 6.801034 5.637738 20 O 4.041093 6.217236 6.181874 7.138589 6.659561 21 C 3.334651 6.365437 6.502555 7.330286 6.493238 22 H 4.213737 7.439815 7.553433 8.417074 7.501253 23 H 3.110252 6.087937 6.401268 6.972231 6.219365 11 12 13 14 15 11 H 0.000000 12 H 1.770455 0.000000 13 H 2.437415 2.667094 0.000000 14 H 4.340075 3.854703 5.009927 0.000000 15 C 5.797734 6.172056 4.589667 5.127199 0.000000 16 H 5.218524 5.842421 4.026118 5.349019 1.068240 17 C 6.509095 6.806073 5.634765 4.936157 1.344044 18 H 6.796496 7.210598 6.268991 4.958445 2.242020 19 O 6.255330 6.321971 4.603583 5.583523 1.403624 20 O 7.374172 7.369565 6.307036 5.281179 2.261261 21 C 7.245672 7.094122 5.755203 5.678876 2.290653 22 H 8.219471 8.094544 6.581034 6.768668 2.998535 23 H 7.088462 6.674905 5.623861 5.243683 2.996225 16 17 18 19 20 16 H 0.000000 17 C 2.244406 0.000000 18 H 2.895458 1.067572 0.000000 19 O 2.066292 2.258904 3.319483 0.000000 20 O 3.322838 1.405004 2.068701 2.333169 0.000000 21 C 3.262358 2.289854 3.262074 1.458560 1.458094 22 H 3.905477 2.999961 3.905977 2.083093 2.085677 23 H 3.898840 2.994211 3.899745 2.084908 2.082977 21 22 23 21 C 0.000000 22 H 1.097442 0.000000 23 H 1.097309 1.864803 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997247 0.580019 0.843629 2 6 0 1.975221 1.407683 0.444550 3 6 0 2.141425 -1.388575 -0.027775 4 6 0 1.034315 -0.843554 0.500543 5 1 0 0.148707 0.922483 1.428421 6 1 0 0.127106 -1.418769 0.690247 7 6 0 3.125488 0.927854 -0.392463 8 1 0 2.902143 1.176847 -1.453096 9 1 0 4.047315 1.486031 -0.138126 10 6 0 3.389979 -0.583342 -0.253708 11 1 0 3.928452 -0.947510 -1.149654 12 1 0 4.073734 -0.761964 0.605047 13 1 0 2.204840 -2.441158 -0.289904 14 1 0 1.972669 2.468981 0.677570 15 6 0 -1.847539 -0.447607 -1.107843 16 1 0 -1.250573 -1.016672 -1.786764 17 6 0 -2.340481 0.801400 -1.049149 18 1 0 -2.322004 1.670660 -1.668629 19 8 0 -2.209098 -1.174932 0.036899 20 8 0 -3.068819 0.991748 0.137160 21 6 0 -2.998542 -0.269942 0.864647 22 1 0 -4.012888 -0.679333 0.953413 23 1 0 -2.458851 -0.097740 1.804417 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3179299 0.5100362 0.4735611 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 345.4413474210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004666 0.000123 -0.000758 Ang= -0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582837485720E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9984 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 -0.000060217 -0.000215480 -0.000007702 2 6 0.000122533 0.000209000 0.000076208 3 6 -0.000106614 0.000414092 0.000033057 4 6 0.000445505 -0.000228473 -0.000032229 5 1 -0.000702879 0.000370355 0.000274730 6 1 0.000131397 0.000088791 -0.000315570 7 6 0.000235679 0.000133371 -0.000306975 8 1 0.000256199 -0.000464036 0.000100560 9 1 0.000000954 0.000110014 0.000016660 10 6 -0.000149175 -0.000283956 -0.000116732 11 1 -0.000124941 -0.000040881 -0.000065358 12 1 -0.000088405 -0.000120162 0.000025280 13 1 0.000061898 0.000038110 0.000074988 14 1 -0.000063118 0.000071411 0.000062172 15 6 0.000336229 -0.000633470 0.000163873 16 1 0.000244679 -0.000208077 -0.000166470 17 6 -0.000865771 0.001013765 0.000002352 18 1 -0.000040505 0.000497070 0.000074711 19 8 -0.000045100 -0.000474564 0.000634600 20 8 0.000397606 -0.000419081 -0.000461886 21 6 -0.000113190 0.000086007 0.000036676 22 1 -0.000060343 0.000148168 -0.000187640 23 1 0.000187579 -0.000091973 0.000084696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013765 RMS 0.000296143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001059994 RMS 0.000170993 Search for a local minimum. Step number 69 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 66 68 69 DE= -7.29D-06 DEPred=-5.81D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 5.79D-02 DXNew= 2.3286D+00 1.7369D-01 Trust test= 1.25D+00 RLast= 5.79D-02 DXMaxT set to 1.38D+00 ITU= 1 1 -1 1 1 1 -1 1 1 1 1 1 0 1 0 1 0 -1 1 -1 ITU= 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 0 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00021 0.00092 0.00311 0.00352 Eigenvalues --- 0.00513 0.00574 0.00820 0.01095 0.01261 Eigenvalues --- 0.01570 0.01733 0.01860 0.01897 0.02093 Eigenvalues --- 0.02175 0.02414 0.02868 0.03636 0.04306 Eigenvalues --- 0.04798 0.04938 0.05113 0.05572 0.06110 Eigenvalues --- 0.07009 0.07510 0.07902 0.08889 0.09623 Eigenvalues --- 0.11701 0.11855 0.14059 0.16057 0.16145 Eigenvalues --- 0.17395 0.18997 0.20496 0.21472 0.23452 Eigenvalues --- 0.28630 0.29924 0.30240 0.30874 0.31712 Eigenvalues --- 0.32055 0.32710 0.33047 0.33723 0.34174 Eigenvalues --- 0.34480 0.34658 0.35108 0.35408 0.36652 Eigenvalues --- 0.36742 0.37771 0.39590 0.42957 0.47291 Eigenvalues --- 0.58196 0.66316 0.81769 Eigenvalue 1 is 3.84D-06 Eigenvector: R15 D30 R18 D9 D10 1 0.65051 -0.23855 0.22949 0.17605 0.17261 D49 D31 D29 D27 D28 1 -0.16850 0.16541 -0.16494 -0.16347 -0.16178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 67 66 65 RFO step: Lambda=-1.37490059D-05. DidBck=T Rises=F RFO-DIIS coefs: -5.08816 0.81661 1.96796 3.27592 0.02768 Iteration 1 RMS(Cart)= 0.19933568 RMS(Int)= 0.18898609 Iteration 2 RMS(Cart)= 0.10573709 RMS(Int)= 0.14630177 Iteration 3 RMS(Cart)= 0.05033491 RMS(Int)= 0.11443237 Iteration 4 RMS(Cart)= 0.03031040 RMS(Int)= 0.08700289 Iteration 5 RMS(Cart)= 0.02905776 RMS(Int)= 0.06138137 Iteration 6 RMS(Cart)= 0.02799310 RMS(Int)= 0.03869936 Iteration 7 RMS(Cart)= 0.02128526 RMS(Int)= 0.02204451 Iteration 8 RMS(Cart)= 0.01473554 RMS(Int)= 0.01672082 Iteration 9 RMS(Cart)= 0.00026604 RMS(Int)= 0.01672005 Iteration 10 RMS(Cart)= 0.00000488 RMS(Int)= 0.01672005 Iteration 11 RMS(Cart)= 0.00000016 RMS(Int)= 0.01672005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53584 0.00029 0.00192 -0.00140 0.00597 2.54181 R2 2.76807 0.00008 -0.00077 -0.00052 -0.00984 2.75824 R3 2.05214 0.00058 0.00347 -0.00103 0.00923 2.06138 R4 2.83707 0.00043 0.00271 -0.00006 0.02001 2.85708 R5 2.05334 0.00007 0.00000 -0.00012 -0.00012 2.05323 R6 2.53664 -0.00024 0.00142 -0.00055 -0.00392 2.53273 R7 2.83983 -0.00031 -0.00033 0.00042 -0.00282 2.83702 R8 2.05334 -0.00005 -0.00061 0.00018 -0.00043 2.05292 R9 2.06135 -0.00004 -0.00468 0.00271 0.00243 2.06378 R10 5.33880 -0.00021 0.09673 -0.00456 0.08992 5.42872 R11 5.87753 0.00016 -0.54517 0.03551 -0.49443 5.38309 R12 2.10161 -0.00014 0.00049 -0.00105 -0.01096 2.09065 R13 2.09241 0.00006 0.00045 -0.00016 0.00029 2.09270 R14 2.91099 0.00014 -0.00177 0.00167 0.00409 2.91508 R15 9.92458 0.00032 -2.13455 0.12203 -2.03299 7.89158 R16 2.09179 0.00011 -0.00183 0.00157 0.00085 2.09264 R17 2.10167 -0.00001 0.00054 -0.00004 0.00050 2.10217 R18 9.86158 -0.00028 -0.96586 0.04157 -0.91543 8.94615 R19 2.01868 0.00021 -0.00172 0.00057 0.00017 2.01885 R20 2.53988 0.00106 0.00230 -0.00014 0.01109 2.55097 R21 2.65246 0.00039 0.00438 -0.00124 0.01607 2.66853 R22 2.01742 0.00027 0.00215 -0.00033 0.00220 2.01962 R23 2.65507 -0.00054 -0.00395 -0.00027 -0.02483 2.63025 R24 2.75628 0.00003 -0.00271 0.00093 -0.00241 2.75387 R25 2.75540 0.00006 -0.00081 0.00034 -0.01117 2.74423 R26 2.07386 0.00000 0.00018 -0.00028 -0.00010 2.07376 R27 2.07361 0.00003 0.00008 0.00023 0.00111 2.07472 A1 2.10752 -0.00026 -0.00255 0.00013 -0.00388 2.10364 A2 2.13543 0.00018 -0.00375 0.00362 0.05218 2.18761 A3 2.04024 0.00008 0.00629 -0.00374 -0.04831 1.99192 A4 2.12593 -0.00008 -0.00023 0.00037 -0.00705 2.11888 A5 2.13760 -0.00005 -0.00023 -0.00052 0.00266 2.14026 A6 2.01920 0.00013 0.00043 0.00023 0.00458 2.02379 A7 2.12569 0.00019 -0.00143 0.00096 -0.00359 2.12209 A8 2.13697 -0.00005 0.00002 -0.00010 0.00138 2.13834 A9 2.02006 -0.00014 0.00133 -0.00080 0.00225 2.02232 A10 2.10326 0.00021 0.00033 0.00043 0.01107 2.11432 A11 2.03835 -0.00010 0.00095 -0.00021 -0.02310 2.01525 A12 2.14156 -0.00011 -0.00133 -0.00024 0.01170 2.15326 A13 2.31717 -0.00012 -0.30838 0.01916 -0.30194 2.01523 A14 2.12917 0.00009 0.02197 -0.00315 -0.02710 2.10207 A15 1.88208 0.00004 0.00159 0.00272 0.02212 1.90420 A16 1.92697 -0.00007 -0.00129 -0.00067 -0.00701 1.91995 A17 1.97673 0.00007 -0.00251 0.00078 0.00024 1.97697 A18 1.84772 0.00005 0.00005 0.00066 0.00412 1.85183 A19 1.91774 -0.00011 0.00056 -0.00443 -0.03142 1.88632 A20 1.90806 0.00003 0.00178 0.00090 0.01192 1.91998 A21 1.83378 -0.00004 0.31483 -0.01668 0.27281 2.10658 A22 1.97855 -0.00014 -0.00257 -0.00038 -0.00434 1.97421 A23 1.92791 0.00014 0.00198 -0.00114 -0.00363 1.92428 A24 1.88457 -0.00002 -0.00042 0.00034 -0.00186 1.88271 A25 1.91067 -0.00001 0.00173 -0.00128 -0.00315 1.90751 A26 1.90993 0.00008 0.00059 0.00141 0.00839 1.91833 A27 1.84738 -0.00004 -0.00129 0.00123 0.00541 1.85279 A28 1.18143 0.00002 0.21856 -0.00677 0.18737 1.36880 A29 2.38584 -0.00003 0.00282 0.00012 0.00470 2.39054 A30 1.96735 0.00001 -0.00268 0.00020 -0.00393 1.96342 A31 1.92991 0.00003 -0.00007 -0.00028 -0.00074 1.92917 A32 2.06003 -0.00001 -0.16751 0.00677 -0.20263 1.85740 A33 2.38180 0.00012 0.00155 0.00041 0.02677 2.40857 A34 1.93146 -0.00028 -0.00046 -0.00011 -0.00259 1.92887 A35 1.96992 0.00016 -0.00105 -0.00031 -0.02443 1.94549 A36 1.48754 -0.00002 0.27425 -0.01388 0.24480 1.73234 A37 1.85537 -0.00025 -0.00264 0.00118 -0.01207 1.84330 A38 1.85361 0.00031 0.00061 0.00082 0.00877 1.86238 A39 1.85441 0.00019 0.00247 -0.00161 0.00655 1.86096 A40 1.89095 -0.00013 0.00416 -0.00142 0.01958 1.91053 A41 1.89357 -0.00004 -0.00180 0.00014 -0.02412 1.86945 A42 1.89505 -0.00002 -0.00089 -0.00239 -0.01930 1.87575 A43 1.89148 -0.00014 0.00038 -0.00002 0.00482 1.89630 A44 2.03070 0.00015 -0.00375 0.00475 0.01241 2.04311 A45 0.84773 0.00006 0.04990 -0.00439 0.01300 0.86073 A46 1.97865 0.00004 0.32989 -0.01286 0.29886 2.27751 A47 1.60628 -0.00007 0.11165 -0.01029 0.12114 1.72742 D1 0.02643 0.00000 -0.00902 0.00215 -0.02048 0.00595 D2 3.13448 -0.00002 -0.01008 0.00498 -0.01221 3.12227 D3 -3.11467 0.00002 -0.00650 -0.00388 -0.02773 3.14079 D4 -0.00662 0.00000 -0.00756 -0.00104 -0.01946 -0.02607 D5 0.18867 0.00002 0.01199 -0.00079 0.01940 0.20807 D6 -2.94668 0.00004 0.01593 0.00296 0.04058 -2.90610 D7 -2.95339 0.00000 0.00953 0.00491 0.02590 -2.92749 D8 0.19445 0.00002 0.01347 0.00867 0.04708 0.24153 D9 2.74323 0.00001 -0.52318 0.02509 -0.44076 2.30246 D10 -0.39789 0.00003 -0.52072 0.01928 -0.44761 -0.84550 D11 1.71209 -0.00008 -0.00489 -0.00268 -0.01871 1.69339 D12 -2.56009 -0.00004 -0.00463 -0.00072 -0.00504 -2.56513 D13 -0.41386 0.00000 -0.00510 0.00051 0.00540 -0.40846 D14 -1.39810 -0.00005 -0.00389 -0.00532 -0.02643 -1.42453 D15 0.61291 -0.00002 -0.00363 -0.00336 -0.01277 0.60014 D16 2.75914 0.00002 -0.00410 -0.00213 -0.00233 2.75681 D17 0.02957 -0.00002 0.00025 -0.00326 -0.00120 0.02836 D18 -3.11865 -0.00004 -0.00397 -0.00724 -0.02423 3.14031 D19 3.13696 -0.00004 -0.00260 -0.00113 0.00003 3.13699 D20 -0.01126 -0.00006 -0.00683 -0.00511 -0.02300 -0.03426 D21 -0.41701 0.00000 -0.01427 0.00605 -0.01397 -0.43098 D22 -2.56869 0.00002 -0.01619 0.00888 -0.00399 -2.57268 D23 1.70199 0.00000 -0.01547 0.00783 -0.00746 1.69453 D24 2.75662 0.00001 -0.01157 0.00404 -0.01512 2.74150 D25 0.60494 0.00003 -0.01349 0.00687 -0.00514 0.59981 D26 -1.40756 0.00001 -0.01278 0.00582 -0.00861 -1.41617 D27 0.03932 -0.00004 0.50923 -0.03324 0.47518 0.51450 D28 -3.09588 -0.00002 0.51326 -0.02940 0.49689 -2.59899 D29 0.29145 -0.00007 0.49790 -0.02211 0.44687 0.73832 D30 -0.94329 0.00004 0.64955 -0.01688 0.59277 -0.35052 D31 -0.12898 0.00001 -0.51552 0.02968 -0.48688 -0.61586 D32 1.96312 0.00011 -0.18306 0.02382 -0.18818 1.77494 D33 -0.39361 0.00005 -0.29718 0.01004 -0.29875 -0.69235 D34 -2.45624 0.00009 -0.29653 0.00914 -0.30392 -2.76016 D35 1.76847 0.00008 -0.29896 0.00998 -0.30420 1.46427 D36 0.57950 -0.00001 0.01583 -0.00459 0.01183 0.59133 D37 2.74062 0.00006 0.01790 -0.00732 0.00170 2.74231 D38 -1.52521 0.00005 0.01765 -0.00577 0.01115 -1.51407 D39 -1.52637 -0.00002 0.01510 -0.00543 0.00573 -1.52064 D40 0.63475 0.00005 0.01716 -0.00816 -0.00441 0.63034 D41 2.65211 0.00004 0.01692 -0.00661 0.00505 2.65715 D42 2.73613 -0.00003 0.01373 -0.00424 0.01185 2.74798 D43 -1.38593 0.00004 0.01579 -0.00697 0.00171 -1.38422 D44 0.63143 0.00003 0.01555 -0.00542 0.01116 0.64259 D45 -0.74000 -0.00038 0.36897 -0.00888 0.37600 -0.36400 D46 0.66779 -0.00018 -0.21196 0.00398 -0.20284 0.46494 D47 -1.52280 -0.00009 -0.21132 0.00617 -0.19259 -1.71539 D48 2.70351 -0.00016 -0.21218 0.00449 -0.20385 2.49966 D49 0.28742 -0.00012 0.47617 -0.01254 0.44873 0.73615 D50 1.57795 -0.00007 -0.43926 0.02002 -0.41147 1.16648 D51 -1.54798 -0.00005 -0.44744 0.01623 -0.41501 -1.96299 D52 0.01742 -0.00012 -0.03534 0.00039 -0.02665 -0.00923 D53 -3.12962 -0.00008 -0.01625 -0.00091 0.00631 -3.12331 D54 -3.13961 -0.00013 -0.02730 0.00412 -0.02317 3.12041 D55 -0.00346 -0.00010 -0.00822 0.00282 0.00979 0.00632 D56 3.13028 0.00010 0.00995 0.00025 -0.00946 3.12082 D57 0.00016 0.00011 0.00392 -0.00252 -0.01210 -0.01194 D58 -0.96627 0.00020 -0.24331 0.00796 -0.24211 -1.20838 D59 2.18085 0.00016 -0.26268 0.00927 -0.27533 1.90552 D60 0.00525 0.00005 0.00893 -0.00189 -0.00313 0.00213 D61 -3.14041 0.00007 0.02315 -0.00286 0.02072 -3.11968 D62 0.00300 -0.00008 0.00160 0.00128 0.00977 0.01277 D63 2.03639 -0.00007 0.00390 -0.00302 0.00041 2.03679 D64 -2.02751 0.00001 0.00077 0.00206 0.01264 -2.01487 D65 -0.00494 0.00002 -0.00623 0.00031 -0.00439 -0.00933 D66 -2.03557 0.00008 -0.01190 0.00396 -0.02095 -2.05652 D67 2.02698 0.00001 -0.00687 -0.00036 -0.02670 2.00028 D68 0.99115 0.00030 0.20980 -0.01540 0.15422 1.14536 D69 0.20408 0.00029 0.21836 -0.00932 0.19316 0.39724 D70 -1.01531 0.00017 0.20762 -0.01358 0.15659 -0.85872 D71 -1.80238 0.00016 0.21618 -0.00749 0.19554 -1.60684 D72 3.12763 0.00021 0.21117 -0.01378 0.16948 -2.98607 D73 2.34056 0.00020 0.21973 -0.00770 0.20842 2.54899 Item Value Threshold Converged? Maximum Force 0.001060 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 1.338499 0.001800 NO RMS Displacement 0.356996 0.001200 NO Predicted change in Energy=-6.856902D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.009574 0.638848 1.281467 2 6 0 1.994748 1.385145 0.750731 3 6 0 1.736778 -1.377546 0.117246 4 6 0 0.815370 -0.743759 0.855907 5 1 0 0.304255 0.974270 2.043002 6 1 0 -0.130179 -1.199482 1.157477 7 6 0 2.925036 0.827759 -0.302706 8 1 0 2.562716 1.131384 -1.302950 9 1 0 3.932658 1.273773 -0.192595 10 6 0 3.023422 -0.711463 -0.276119 11 1 0 3.355027 -1.074075 -1.268510 12 1 0 3.807005 -1.028579 0.447008 13 1 0 1.617230 -2.407129 -0.208085 14 1 0 2.158979 2.422395 1.029415 15 6 0 -1.776038 -0.826168 -1.116033 16 1 0 -1.329785 -1.695977 -1.546874 17 6 0 -1.863466 0.487852 -1.412633 18 1 0 -1.521280 1.154560 -2.174606 19 8 0 -2.448387 -1.106692 0.093660 20 8 0 -2.582488 1.162845 -0.430450 21 6 0 -2.968324 0.172611 0.559201 22 1 0 -4.064936 0.136338 0.578846 23 1 0 -2.459201 0.403675 1.504071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345068 0.000000 3 C 2.439279 2.846105 0.000000 4 C 1.459595 2.436027 1.340260 0.000000 5 H 1.090834 2.167153 3.360312 2.149897 0.000000 6 H 2.166533 3.370616 2.144602 1.092104 2.387066 7 C 2.492846 1.511900 2.540017 2.874498 3.520270 8 H 3.055169 2.145831 2.998976 3.351125 4.039892 9 H 3.334728 2.158185 3.456499 3.858403 4.272342 10 C 2.881839 2.551148 1.501285 2.481535 3.951441 11 H 3.864923 3.460557 2.152009 3.327478 4.946619 12 H 3.361883 3.033577 2.125173 3.032853 4.339108 13 H 3.444704 3.929782 1.086358 2.131164 4.269093 14 H 2.136751 1.086520 3.930632 3.443824 2.562114 15 C 3.956502 4.753266 3.763624 3.257412 4.189116 16 H 4.350117 5.081813 3.503498 3.358834 4.763141 17 C 3.941488 4.513435 4.333820 3.720121 4.108166 18 H 4.314582 4.579653 4.720073 4.271716 4.599272 19 O 4.051579 5.136384 4.193987 3.371180 3.963253 20 O 4.013495 4.732409 5.040795 4.103083 3.806154 21 C 4.069732 5.112632 4.973560 3.904371 3.681589 22 H 5.147508 6.189413 6.013718 4.966762 4.683558 23 H 3.483856 4.622603 4.764690 3.529807 2.872753 6 7 8 9 10 6 H 0.000000 7 C 3.946666 0.000000 8 H 4.328779 1.106324 0.000000 9 H 4.944323 1.107410 1.769154 0.000000 10 C 3.498365 1.542592 2.159332 2.185143 0.000000 11 H 4.248270 2.175923 2.343712 2.646439 1.107379 12 H 4.004421 2.187677 3.045660 2.392845 1.112420 13 H 2.525195 3.490531 3.822793 4.348619 2.203925 14 H 4.286565 2.214555 2.696228 2.441020 3.503248 15 C 2.831442 5.049462 4.763584 6.152374 4.873749 16 H 2.999846 5.101049 4.817161 6.192479 4.640527 17 C 3.529426 4.927193 4.474065 5.975050 5.158652 18 H 4.310390 4.835342 4.176044 5.804139 5.266935 19 O 2.552334 5.724760 5.663097 6.816620 5.498512 20 O 3.757116 5.519186 5.218752 6.520431 5.912958 21 C 3.208682 5.991978 5.914327 7.028607 6.113949 22 H 4.195419 7.079188 6.961110 8.114826 7.189892 23 H 2.848611 5.695111 5.799015 6.670203 5.871265 11 12 13 14 15 11 H 0.000000 12 H 1.774642 0.000000 13 H 2.433407 2.669206 0.000000 14 H 4.351585 3.868386 5.014899 0.000000 15 C 5.139313 5.801244 3.852022 5.535384 0.000000 16 H 4.734101 5.550459 3.314060 5.980781 1.068332 17 C 5.449134 6.157278 4.684773 5.087841 1.349913 18 H 5.437480 6.326893 5.138393 5.041574 2.260258 19 O 5.961224 6.265851 4.279186 5.878599 1.412128 20 O 6.400019 6.811600 5.516502 5.118514 2.253123 21 C 6.699218 6.881899 5.317057 5.618886 2.285939 22 H 7.741684 7.958760 6.274990 6.645765 3.006341 23 H 6.608796 6.514143 5.239216 5.062422 2.973915 16 17 18 19 20 16 H 0.000000 17 C 2.252098 0.000000 18 H 2.925112 1.068736 0.000000 19 O 2.071203 2.270159 3.334340 0.000000 20 O 3.314896 1.391866 2.041645 2.333125 0.000000 21 C 3.257604 2.282152 3.245284 1.457285 1.452186 22 H 3.918815 2.989317 3.884387 2.096129 2.066409 23 H 3.872000 2.978111 3.869908 2.066539 2.081804 21 22 23 21 C 0.000000 22 H 1.097387 0.000000 23 H 1.097896 1.872404 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 1.152479 0.879729 1.017338 2 6 0 2.097220 1.461320 0.256797 3 6 0 1.757843 -1.364403 0.277413 4 6 0 0.908628 -0.556540 0.927404 5 1 0 0.517370 1.395544 1.738787 6 1 0 -0.012886 -0.906707 1.397389 7 6 0 2.929571 0.658062 -0.716759 8 1 0 2.487490 0.743318 -1.727328 9 1 0 3.947510 1.088013 -0.789547 10 6 0 3.013696 -0.839353 -0.355843 11 1 0 3.256710 -1.421907 -1.265713 12 1 0 3.852036 -1.011247 0.354874 13 1 0 1.600525 -2.436536 0.200251 14 1 0 2.295213 2.529318 0.283363 15 6 0 -1.840393 -0.997941 -0.763389 16 1 0 -1.441165 -1.954044 -1.023806 17 6 0 -1.938707 0.219914 -1.337348 18 1 0 -1.654945 0.691401 -2.253522 19 8 0 -2.411363 -0.984395 0.528089 20 8 0 -2.565322 1.115941 -0.476082 21 6 0 -2.876791 0.380694 0.736866 22 1 0 -3.968171 0.381434 0.851533 23 1 0 -2.287493 0.800159 1.562791 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0678671 0.5696226 0.5364838 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 348.9755450814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983396 0.178542 0.000816 0.032484 Ang= 20.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.567352729188E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9985 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 0.002444289 0.003389325 0.000372655 2 6 -0.001192350 -0.003844952 -0.000849215 3 6 0.000169082 -0.001163851 -0.000499476 4 6 -0.003370399 -0.003390617 -0.001052779 5 1 0.003630634 0.004917946 -0.001789151 6 1 0.001281897 -0.002202631 -0.000990383 7 6 -0.002635831 -0.000198716 0.004788007 8 1 -0.001593353 0.003088477 -0.000975238 9 1 -0.000407200 -0.000802113 0.000227481 10 6 0.000995599 0.000367392 0.001081245 11 1 0.000414481 0.000033673 0.000343199 12 1 0.000067391 0.000506636 -0.000426584 13 1 0.000110183 -0.000064774 0.000056540 14 1 0.000198267 -0.000714207 -0.000356442 15 6 -0.001131419 0.002603875 -0.000002343 16 1 -0.000469990 0.000727856 -0.000107301 17 6 0.004024748 -0.007893161 -0.001331284 18 1 0.000901239 -0.002020549 -0.001632061 19 8 0.001778076 0.002308852 -0.006043552 20 8 -0.003305152 0.006243576 0.003271560 21 6 -0.000940964 -0.001641306 0.004253646 22 1 0.000037542 -0.001680007 0.000781600 23 1 -0.001006769 0.001429276 0.000879874 ------------------------------------------------------------------- Cartesian Forces: Max 0.007893161 RMS 0.002368005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007145756 RMS 0.001372790 Search for a local minimum. Step number 70 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 66 68 70 69 DE= 1.55D-03 DEPred=-6.86D-04 R=-2.26D+00 Trust test=-2.26D+00 RLast= 2.96D+00 DXMaxT set to 6.92D-01 ITU= -1 1 1 -1 1 1 1 -1 1 1 1 1 1 0 1 0 1 0 -1 1 ITU= -1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 ITU= 0 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01238114 RMS(Int)= 0.00009067 Iteration 2 RMS(Cart)= 0.00009448 RMS(Int)= 0.00003239 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54181 -0.00518 0.00000 -0.03625 -0.03627 2.50554 R2 2.75824 0.00443 0.00000 0.03103 0.03104 2.78928 R3 2.06138 -0.00157 0.00000 -0.01096 -0.01096 2.05042 R4 2.85708 -0.00484 0.00000 -0.03387 -0.03389 2.82319 R5 2.05323 -0.00074 0.00000 -0.00520 -0.00520 2.04802 R6 2.53273 0.00037 0.00000 0.00256 0.00256 2.53529 R7 2.83702 0.00046 0.00000 0.00319 0.00319 2.84021 R8 2.05292 0.00003 0.00000 0.00023 0.00023 2.05314 R9 2.06378 -0.00136 0.00000 -0.00948 -0.00949 2.05428 R10 5.42872 0.00151 0.00000 0.01055 0.01055 5.43927 R11 5.38309 0.00082 0.00000 0.00577 0.00573 5.38882 R12 2.09065 0.00167 0.00000 0.01170 0.01171 2.10236 R13 2.09270 -0.00067 0.00000 -0.00469 -0.00469 2.08801 R14 2.91508 -0.00028 0.00000 -0.00198 -0.00198 2.91310 R15 7.89158 -0.00152 0.00000 -0.01063 -0.01061 7.88097 R16 2.09264 -0.00018 0.00000 -0.00129 -0.00129 2.09135 R17 2.10217 -0.00037 0.00000 -0.00262 -0.00262 2.09955 R18 8.94615 0.00065 0.00000 0.00453 0.00454 8.95070 R19 2.01885 -0.00036 0.00000 -0.00250 -0.00250 2.01636 R20 2.55097 -0.00496 0.00000 -0.03473 -0.03482 2.51614 R21 2.66853 -0.00245 0.00000 -0.01715 -0.01718 2.65135 R22 2.01962 0.00001 0.00000 0.00004 0.00004 2.01966 R23 2.63025 0.00715 0.00000 0.05000 0.04999 2.68023 R24 2.75387 0.00105 0.00000 0.00737 0.00744 2.76131 R25 2.74423 0.00205 0.00000 0.01432 0.01440 2.75863 R26 2.07376 0.00003 0.00000 0.00022 0.00022 2.07399 R27 2.07472 0.00050 0.00000 0.00348 0.00347 2.07819 A1 2.10364 0.00045 0.00000 0.00316 0.00314 2.10678 A2 2.18761 -0.00179 0.00000 -0.01255 -0.01258 2.17503 A3 1.99192 0.00134 0.00000 0.00938 0.00942 2.00134 A4 2.11888 0.00128 0.00000 0.00893 0.00891 2.12779 A5 2.14026 -0.00028 0.00000 -0.00196 -0.00195 2.13831 A6 2.02379 -0.00098 0.00000 -0.00689 -0.00689 2.01690 A7 2.12209 -0.00119 0.00000 -0.00831 -0.00829 2.11380 A8 2.13834 0.00067 0.00000 0.00472 0.00471 2.14305 A9 2.02232 0.00050 0.00000 0.00352 0.00351 2.02582 A10 2.11432 -0.00136 0.00000 -0.00953 -0.00953 2.10479 A11 2.01525 0.00066 0.00000 0.00463 0.00464 2.01989 A12 2.15326 0.00071 0.00000 0.00498 0.00496 2.15822 A13 2.01523 -0.00095 0.00000 -0.00667 -0.00673 2.00849 A14 2.10207 -0.00071 0.00000 -0.00500 -0.00502 2.09705 A15 1.90420 -0.00005 0.00000 -0.00036 -0.00038 1.90383 A16 1.91995 -0.00022 0.00000 -0.00157 -0.00157 1.91838 A17 1.97697 0.00056 0.00000 0.00389 0.00389 1.98086 A18 1.85183 0.00002 0.00000 0.00017 0.00017 1.85200 A19 1.88632 0.00009 0.00000 0.00063 0.00063 1.88695 A20 1.91998 -0.00042 0.00000 -0.00293 -0.00292 1.91706 A21 2.10658 -0.00007 0.00000 -0.00048 -0.00050 2.10608 A22 1.97421 0.00030 0.00000 0.00213 0.00214 1.97635 A23 1.92428 -0.00041 0.00000 -0.00286 -0.00288 1.92140 A24 1.88271 0.00005 0.00000 0.00034 0.00034 1.88306 A25 1.90751 0.00020 0.00000 0.00138 0.00139 1.90891 A26 1.91833 -0.00023 0.00000 -0.00160 -0.00160 1.91672 A27 1.85279 0.00007 0.00000 0.00047 0.00046 1.85325 A28 1.36880 -0.00044 0.00000 -0.00310 -0.00307 1.36573 A29 2.39054 -0.00006 0.00000 -0.00043 -0.00041 2.39014 A30 1.96342 0.00012 0.00000 0.00082 0.00090 1.96432 A31 1.92917 -0.00006 0.00000 -0.00040 -0.00051 1.92867 A32 1.85740 -0.00030 0.00000 -0.00207 -0.00210 1.85530 A33 2.40857 -0.00074 0.00000 -0.00518 -0.00517 2.40340 A34 1.92887 0.00103 0.00000 0.00717 0.00708 1.93595 A35 1.94549 -0.00029 0.00000 -0.00200 -0.00191 1.94358 A36 1.73234 -0.00059 0.00000 -0.00410 -0.00414 1.72820 A37 1.84330 0.00305 0.00000 0.02137 0.02141 1.86471 A38 1.86238 -0.00191 0.00000 -0.01337 -0.01333 1.84905 A39 1.86096 -0.00212 0.00000 -0.01484 -0.01475 1.84621 A40 1.91053 0.00002 0.00000 0.00014 0.00015 1.91067 A41 1.86945 0.00171 0.00000 0.01196 0.01188 1.88133 A42 1.87575 0.00049 0.00000 0.00345 0.00341 1.87916 A43 1.89630 0.00017 0.00000 0.00120 0.00121 1.89751 A44 2.04311 -0.00050 0.00000 -0.00347 -0.00346 2.03965 A45 0.86073 0.00119 0.00000 0.00836 0.00835 0.86908 A46 2.27751 -0.00050 0.00000 -0.00352 -0.00360 2.27391 A47 1.72742 -0.00064 0.00000 -0.00449 -0.00450 1.72292 D1 0.00595 -0.00036 0.00000 -0.00250 -0.00248 0.00347 D2 3.12227 0.00019 0.00000 0.00134 0.00135 3.12362 D3 3.14079 -0.00071 0.00000 -0.00499 -0.00495 3.13585 D4 -0.02607 -0.00016 0.00000 -0.00115 -0.00112 -0.02719 D5 0.20807 -0.00005 0.00000 -0.00032 -0.00034 0.20773 D6 -2.90610 -0.00047 0.00000 -0.00332 -0.00333 -2.90943 D7 -2.92749 0.00028 0.00000 0.00198 0.00197 -2.92552 D8 0.24153 -0.00014 0.00000 -0.00101 -0.00102 0.24050 D9 2.30246 0.00202 0.00000 0.01414 0.01409 2.31655 D10 -0.84550 0.00168 0.00000 0.01178 0.01174 -0.83376 D11 1.69339 0.00067 0.00000 0.00468 0.00468 1.69807 D12 -2.56513 0.00054 0.00000 0.00379 0.00379 -2.56134 D13 -0.40846 0.00023 0.00000 0.00159 0.00159 -0.40687 D14 -1.42453 0.00015 0.00000 0.00104 0.00105 -1.42348 D15 0.60014 0.00002 0.00000 0.00015 0.00016 0.60030 D16 2.75681 -0.00029 0.00000 -0.00206 -0.00204 2.75477 D17 0.02836 0.00047 0.00000 0.00327 0.00327 0.03164 D18 3.14031 0.00093 0.00000 0.00648 0.00648 -3.13640 D19 3.13699 0.00009 0.00000 0.00061 0.00061 3.13760 D20 -0.03426 0.00055 0.00000 0.00382 0.00382 -0.03044 D21 -0.43098 0.00003 0.00000 0.00020 0.00020 -0.43079 D22 -2.57268 -0.00014 0.00000 -0.00099 -0.00100 -2.57367 D23 1.69453 -0.00003 0.00000 -0.00021 -0.00021 1.69432 D24 2.74150 0.00038 0.00000 0.00265 0.00265 2.74415 D25 0.59981 0.00021 0.00000 0.00146 0.00146 0.60126 D26 -1.41617 0.00032 0.00000 0.00224 0.00224 -1.41393 D27 0.51450 -0.00078 0.00000 -0.00542 -0.00544 0.50905 D28 -2.59899 -0.00118 0.00000 -0.00824 -0.00829 -2.60728 D29 0.73832 -0.00158 0.00000 -0.01105 -0.01105 0.72727 D30 -0.35052 -0.00274 0.00000 -0.01918 -0.01913 -0.36965 D31 -0.61586 0.00122 0.00000 0.00852 0.00852 -0.60734 D32 1.77494 0.00034 0.00000 0.00241 0.00237 1.77731 D33 -0.69235 -0.00074 0.00000 -0.00520 -0.00522 -0.69757 D34 -2.76016 -0.00047 0.00000 -0.00327 -0.00327 -2.76343 D35 1.46427 -0.00004 0.00000 -0.00026 -0.00028 1.46399 D36 0.59133 0.00023 0.00000 0.00162 0.00162 0.59295 D37 2.74231 0.00006 0.00000 0.00043 0.00043 2.74274 D38 -1.51407 0.00013 0.00000 0.00088 0.00088 -1.51318 D39 -1.52064 -0.00012 0.00000 -0.00085 -0.00084 -1.52148 D40 0.63034 -0.00029 0.00000 -0.00204 -0.00203 0.62831 D41 2.65715 -0.00023 0.00000 -0.00159 -0.00158 2.65557 D42 2.74798 0.00002 0.00000 0.00016 0.00017 2.74815 D43 -1.38422 -0.00015 0.00000 -0.00103 -0.00103 -1.38525 D44 0.64259 -0.00008 0.00000 -0.00058 -0.00058 0.64201 D45 -0.36400 0.00222 0.00000 0.01551 0.01547 -0.34853 D46 0.46494 0.00100 0.00000 0.00702 0.00703 0.47198 D47 -1.71539 0.00076 0.00000 0.00532 0.00533 -1.71006 D48 2.49966 0.00089 0.00000 0.00623 0.00624 2.50590 D49 0.73615 0.00046 0.00000 0.00321 0.00323 0.73939 D50 1.16648 0.00107 0.00000 0.00749 0.00746 1.17394 D51 -1.96299 0.00120 0.00000 0.00843 0.00843 -1.95457 D52 -0.00923 0.00034 0.00000 0.00235 0.00235 -0.00688 D53 -3.12331 0.00032 0.00000 0.00226 0.00224 -3.12107 D54 3.12041 0.00020 0.00000 0.00143 0.00140 3.12181 D55 0.00632 0.00019 0.00000 0.00134 0.00129 0.00762 D56 3.12082 -0.00072 0.00000 -0.00503 -0.00505 3.11577 D57 -0.01194 -0.00062 0.00000 -0.00434 -0.00434 -0.01628 D58 -1.20838 -0.00167 0.00000 -0.01168 -0.01165 -1.22004 D59 1.90552 -0.00164 0.00000 -0.01150 -0.01145 1.89407 D60 0.00213 0.00030 0.00000 0.00213 0.00215 0.00428 D61 -3.11968 0.00031 0.00000 0.00217 0.00217 -3.11752 D62 0.01277 0.00077 0.00000 0.00538 0.00538 0.01815 D63 2.03679 0.00022 0.00000 0.00151 0.00158 2.03837 D64 -2.01487 0.00078 0.00000 0.00548 0.00557 -2.00930 D65 -0.00933 -0.00064 0.00000 -0.00448 -0.00440 -0.01373 D66 -2.05652 0.00017 0.00000 0.00117 0.00121 -2.05532 D67 2.00028 0.00034 0.00000 0.00239 0.00242 2.00270 D68 1.14536 -0.00175 0.00000 -0.01228 -0.01225 1.13311 D69 0.39724 -0.00318 0.00000 -0.02224 -0.02219 0.37505 D70 -0.85872 -0.00025 0.00000 -0.00172 -0.00175 -0.86047 D71 -1.60684 -0.00167 0.00000 -0.01168 -0.01169 -1.61853 D72 -2.98607 -0.00069 0.00000 -0.00481 -0.00480 -2.99088 D73 2.54899 -0.00211 0.00000 -0.01476 -0.01474 2.53425 Item Value Threshold Converged? Maximum Force 0.007146 0.000450 NO RMS Force 0.001373 0.000300 NO Maximum Displacement 0.043709 0.001800 NO RMS Displacement 0.012388 0.001200 NO Predicted change in Energy=-2.370342D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.014753 0.643646 1.273245 2 6 0 1.987240 1.374725 0.746233 3 6 0 1.735679 -1.388663 0.113775 4 6 0 0.810754 -0.756056 0.851510 5 1 0 0.322263 0.993589 2.031727 6 1 0 -0.129319 -1.208688 1.156685 7 6 0 2.912403 0.828173 -0.291696 8 1 0 2.552166 1.135858 -1.298303 9 1 0 3.915721 1.276044 -0.174963 10 6 0 3.020165 -0.709455 -0.270544 11 1 0 3.357640 -1.067473 -1.261860 12 1 0 3.801883 -1.022377 0.454297 13 1 0 1.623951 -2.418822 -0.212909 14 1 0 2.153126 2.409550 1.022226 15 6 0 -1.773618 -0.818560 -1.126687 16 1 0 -1.328791 -1.688035 -1.556398 17 6 0 -1.861679 0.476618 -1.422683 18 1 0 -1.521543 1.136804 -2.191253 19 8 0 -2.436279 -1.093284 0.079096 20 8 0 -2.587420 1.175998 -0.424789 21 6 0 -2.962685 0.177615 0.571924 22 1 0 -4.058855 0.132598 0.601975 23 1 0 -2.448843 0.410778 1.515860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325876 0.000000 3 C 2.448343 2.845979 0.000000 4 C 1.476022 2.436274 1.341615 0.000000 5 H 1.085034 2.137734 3.369185 2.166286 0.000000 6 H 2.180282 3.364865 2.144358 1.087080 2.412395 7 C 2.466610 1.493969 2.542331 2.869431 3.483459 8 H 3.036242 2.134555 3.005631 3.351649 4.010213 9 H 3.303459 2.139481 3.454940 3.850181 4.226369 10 C 2.869815 2.538617 1.502972 2.478442 3.934398 11 H 3.852766 3.445978 2.150882 3.324146 4.930437 12 H 3.348790 3.020638 2.125869 3.029118 4.319741 13 H 3.458104 3.929749 1.086477 2.135197 4.286879 14 H 2.115968 1.083768 3.927590 3.442698 2.525093 15 C 3.958880 4.739449 3.765492 3.255172 4.201450 16 H 4.351530 5.067413 3.502867 3.353246 4.774069 17 C 3.945857 4.508322 4.333701 3.719320 4.119443 18 H 4.321893 4.582248 4.722355 4.275622 4.610173 19 O 4.043828 5.109174 4.182546 3.354634 3.972073 20 O 4.017758 4.726341 5.055366 4.112100 3.812349 21 C 4.065593 5.095607 4.973706 3.897275 3.686152 22 H 5.143275 6.174055 6.010757 4.956316 4.688250 23 H 3.479884 4.604384 4.765926 3.525313 2.878336 6 7 8 9 10 6 H 0.000000 7 C 3.936837 0.000000 8 H 4.325994 1.112519 0.000000 9 H 4.930469 1.104926 1.772238 0.000000 10 C 3.493632 1.541545 2.163445 2.180221 0.000000 11 H 4.245962 2.175529 2.346227 2.642890 1.106696 12 H 3.997800 2.184540 3.048176 2.385721 1.111034 13 H 2.532621 3.494179 3.830850 4.348066 2.207865 14 H 4.280103 2.191722 2.677009 2.413470 3.485858 15 C 2.840723 5.036639 4.749906 6.136914 4.870856 16 H 3.004884 5.091022 4.806539 6.180536 4.639445 17 C 3.534752 4.918799 4.464537 5.964414 5.154279 18 H 4.318370 4.833576 4.170428 5.800746 5.265445 19 O 2.548840 5.695427 5.634792 6.784258 5.481090 20 O 3.772274 5.512418 5.213443 6.508707 5.918086 21 C 3.208075 5.973753 5.901657 7.005487 6.106647 22 H 4.189034 7.062642 6.951488 8.093513 7.182121 23 H 2.851643 5.673133 5.784059 6.641930 5.861417 11 12 13 14 15 11 H 0.000000 12 H 1.773297 0.000000 13 H 2.435595 2.671817 0.000000 14 H 4.331003 3.849554 5.011861 0.000000 15 C 5.139070 5.798901 3.865139 5.518862 0.000000 16 H 4.736506 5.550658 3.325312 5.963493 1.067010 17 C 5.445308 6.151908 4.690069 5.082564 1.331486 18 H 5.434063 6.324545 5.143001 5.044752 2.240601 19 O 5.947128 6.249838 4.281097 5.849955 1.403034 20 O 6.409181 6.813871 5.541054 5.107669 2.265656 21 C 6.697725 6.871186 5.328666 5.599627 2.300332 22 H 7.740701 7.946507 6.282362 6.629467 3.019153 23 H 6.604256 6.500186 5.251945 5.041516 2.991697 16 17 18 19 20 16 H 0.000000 17 C 2.233288 0.000000 18 H 2.901709 1.068756 0.000000 19 O 2.062789 2.247242 3.311271 0.000000 20 O 3.326767 1.418318 2.063499 2.329460 0.000000 21 C 3.268030 2.297841 3.260687 1.461221 1.459804 22 H 3.927662 3.007519 3.904934 2.099748 2.075584 23 H 3.885653 2.997354 3.889690 2.080060 2.090666 21 22 23 21 C 0.000000 22 H 1.097506 0.000000 23 H 1.099732 1.872086 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 1.157230 0.893930 0.999105 2 6 0 2.086627 1.457249 0.239605 3 6 0 1.760552 -1.369588 0.287157 4 6 0 0.907090 -0.559154 0.931154 5 1 0 0.534941 1.427827 1.709745 6 1 0 -0.006861 -0.903553 1.408465 7 6 0 2.915287 0.661426 -0.715347 8 1 0 2.472568 0.738884 -1.733040 9 1 0 3.928336 1.096574 -0.787722 10 6 0 3.012611 -0.832404 -0.347435 11 1 0 3.261202 -1.418052 -1.252971 12 1 0 3.851085 -0.991316 0.363976 13 1 0 1.613329 -2.443835 0.218220 14 1 0 2.283504 2.522889 0.253907 15 6 0 -1.837569 -1.004702 -0.761324 16 1 0 -1.437881 -1.961550 -1.012723 17 6 0 -1.940666 0.189484 -1.341105 18 1 0 -1.662507 0.645508 -2.266799 19 8 0 -2.396655 -0.976324 0.525191 20 8 0 -2.572892 1.119313 -0.476621 21 6 0 -2.869122 0.387771 0.751435 22 1 0 -3.959009 0.380826 0.880348 23 1 0 -2.274567 0.817814 1.570568 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0669355 0.5715203 0.5379222 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 349.1554181736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003835 -0.000640 -0.000759 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.565677031623E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9985 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 -0.016145558 -0.019581436 0.006691137 2 6 0.010042757 0.011501311 -0.003844467 3 6 -0.000941616 0.001449194 0.001431674 4 6 0.001034386 0.004837216 0.000151690 5 1 0.000133392 0.003517380 0.000449207 6 1 -0.000209880 -0.002087494 -0.000426374 7 6 0.003017301 -0.003366789 -0.005816775 8 1 -0.000400149 0.002068052 0.000694274 9 1 0.001677865 -0.000211060 -0.000453892 10 6 0.000185674 -0.001583475 0.000182849 11 1 0.000644323 0.000010665 -0.000015849 12 1 0.000465919 0.000161990 0.000022249 13 1 0.000104351 0.000423721 0.000218557 14 1 0.000523374 0.002771524 0.000649038 15 6 -0.000230522 -0.011998752 0.003728197 16 1 0.000169538 -0.001187327 -0.000623091 17 6 -0.003403662 0.021965477 0.001032697 18 1 -0.000005417 -0.000617981 -0.000625084 19 8 -0.002684495 -0.001908395 0.004066927 20 8 0.003466352 -0.005984884 -0.003811049 21 6 0.002761557 0.001454290 -0.003101492 22 1 0.000720358 -0.001854474 0.000299774 23 1 -0.000925848 0.000221245 -0.000900197 ------------------------------------------------------------------- Cartesian Forces: Max 0.021965477 RMS 0.005147307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018835857 RMS 0.002414372 Search for a local minimum. Step number 71 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 66 68 71 69 ITU= 0 -1 1 1 -1 1 1 1 -1 1 1 1 1 1 0 1 0 1 0 -1 ITU= 1 -1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 0 -1 1 0 0 -1 -1 1 1 1 1 1 ITU= 1 0 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00818084 RMS(Int)= 0.00002997 Iteration 2 RMS(Cart)= 0.00003110 RMS(Int)= 0.00000937 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50554 0.01884 0.00000 0.05000 0.04999 2.55553 R2 2.78928 -0.00465 0.00000 -0.01234 -0.01235 2.77693 R3 2.05042 0.00033 0.00000 0.00088 0.00088 2.05130 R4 2.82319 0.00514 0.00000 0.01363 0.01363 2.83682 R5 2.04802 0.00289 0.00000 0.00768 0.00768 2.05570 R6 2.53529 0.00016 0.00000 0.00044 0.00043 2.53572 R7 2.84021 0.00184 0.00000 0.00490 0.00490 2.84511 R8 2.05314 -0.00048 0.00000 -0.00127 -0.00127 2.05188 R9 2.05428 0.00104 0.00000 0.00277 0.00277 2.05705 R10 5.43927 -0.00097 0.00000 -0.00257 -0.00257 5.43670 R11 5.38882 0.00071 0.00000 0.00190 0.00189 5.39072 R12 2.10236 0.00025 0.00000 0.00067 0.00066 2.10302 R13 2.08801 0.00139 0.00000 0.00369 0.00369 2.09170 R14 2.91310 0.00118 0.00000 0.00312 0.00313 2.91623 R15 7.88097 0.00071 0.00000 0.00188 0.00188 7.88285 R16 2.09135 0.00015 0.00000 0.00040 0.00040 2.09176 R17 2.09955 0.00030 0.00000 0.00079 0.00079 2.10034 R18 8.95070 0.00016 0.00000 0.00041 0.00041 8.95111 R19 2.01636 0.00108 0.00000 0.00287 0.00287 2.01922 R20 2.51614 0.01461 0.00000 0.03877 0.03875 2.55490 R21 2.65135 0.00131 0.00000 0.00349 0.00347 2.65482 R22 2.01966 0.00033 0.00000 0.00088 0.00088 2.02054 R23 2.68023 -0.00807 0.00000 -0.02142 -0.02141 2.65882 R24 2.76131 -0.00137 0.00000 -0.00364 -0.00363 2.75767 R25 2.75863 0.00061 0.00000 0.00162 0.00165 2.76028 R26 2.07399 -0.00064 0.00000 -0.00169 -0.00169 2.07230 R27 2.07819 -0.00143 0.00000 -0.00380 -0.00380 2.07440 A1 2.10678 -0.00121 0.00000 -0.00322 -0.00323 2.10354 A2 2.17503 -0.00169 0.00000 -0.00448 -0.00449 2.17055 A3 2.00134 0.00290 0.00000 0.00770 0.00772 2.00906 A4 2.12779 -0.00212 0.00000 -0.00563 -0.00563 2.12217 A5 2.13831 0.00119 0.00000 0.00315 0.00315 2.14146 A6 2.01690 0.00093 0.00000 0.00246 0.00246 2.01936 A7 2.11380 0.00347 0.00000 0.00922 0.00922 2.12303 A8 2.14305 -0.00174 0.00000 -0.00461 -0.00461 2.13844 A9 2.02582 -0.00173 0.00000 -0.00458 -0.00458 2.02124 A10 2.10479 0.00024 0.00000 0.00064 0.00063 2.10542 A11 2.01989 0.00039 0.00000 0.00105 0.00105 2.02094 A12 2.15822 -0.00063 0.00000 -0.00167 -0.00167 2.15656 A13 2.00849 -0.00217 0.00000 -0.00575 -0.00575 2.00274 A14 2.09705 -0.00191 0.00000 -0.00507 -0.00508 2.09197 A15 1.90383 -0.00135 0.00000 -0.00358 -0.00358 1.90024 A16 1.91838 0.00092 0.00000 0.00244 0.00243 1.92081 A17 1.98086 -0.00093 0.00000 -0.00246 -0.00245 1.97841 A18 1.85200 -0.00031 0.00000 -0.00084 -0.00083 1.85117 A19 1.88695 0.00214 0.00000 0.00569 0.00569 1.89264 A20 1.91706 -0.00043 0.00000 -0.00114 -0.00114 1.91592 A21 2.10608 0.00037 0.00000 0.00099 0.00096 2.10704 A22 1.97635 0.00040 0.00000 0.00106 0.00106 1.97741 A23 1.92140 0.00042 0.00000 0.00113 0.00112 1.92252 A24 1.88306 0.00028 0.00000 0.00075 0.00075 1.88381 A25 1.90891 -0.00089 0.00000 -0.00235 -0.00235 1.90656 A26 1.91672 -0.00017 0.00000 -0.00045 -0.00046 1.91627 A27 1.85325 -0.00006 0.00000 -0.00017 -0.00017 1.85308 A28 1.36573 0.00112 0.00000 0.00297 0.00297 1.36871 A29 2.39014 0.00014 0.00000 0.00036 0.00037 2.39051 A30 1.96432 -0.00027 0.00000 -0.00072 -0.00070 1.96362 A31 1.92867 0.00013 0.00000 0.00036 0.00033 1.92900 A32 1.85530 -0.00012 0.00000 -0.00032 -0.00033 1.85497 A33 2.40340 -0.00010 0.00000 -0.00026 -0.00026 2.40314 A34 1.93595 -0.00332 0.00000 -0.00882 -0.00883 1.92712 A35 1.94358 0.00343 0.00000 0.00912 0.00914 1.95272 A36 1.72820 0.00083 0.00000 0.00220 0.00221 1.73041 A37 1.86471 -0.00253 0.00000 -0.00673 -0.00674 1.85797 A38 1.84905 0.00286 0.00000 0.00760 0.00763 1.85668 A39 1.84621 0.00287 0.00000 0.00762 0.00764 1.85386 A40 1.91067 -0.00173 0.00000 -0.00459 -0.00461 1.90607 A41 1.88133 0.00009 0.00000 0.00024 0.00024 1.88157 A42 1.87916 0.00058 0.00000 0.00153 0.00153 1.88069 A43 1.89751 -0.00132 0.00000 -0.00350 -0.00351 1.89400 A44 2.03965 -0.00014 0.00000 -0.00038 -0.00038 2.03927 A45 0.86908 0.00044 0.00000 0.00117 0.00117 0.87025 A46 2.27391 0.00020 0.00000 0.00053 0.00053 2.27444 A47 1.72292 -0.00038 0.00000 -0.00100 -0.00101 1.72192 D1 0.00347 0.00056 0.00000 0.00148 0.00148 0.00495 D2 3.12362 0.00037 0.00000 0.00098 0.00099 3.12461 D3 3.13585 0.00053 0.00000 0.00140 0.00141 3.13725 D4 -0.02719 0.00034 0.00000 0.00091 0.00091 -0.02627 D5 0.20773 0.00011 0.00000 0.00028 0.00028 0.20801 D6 -2.90943 -0.00006 0.00000 -0.00015 -0.00016 -2.90959 D7 -2.92552 0.00015 0.00000 0.00041 0.00040 -2.92512 D8 0.24050 -0.00001 0.00000 -0.00003 -0.00003 0.24047 D9 2.31655 -0.00012 0.00000 -0.00032 -0.00034 2.31622 D10 -0.83376 -0.00016 0.00000 -0.00044 -0.00045 -0.83421 D11 1.69807 0.00070 0.00000 0.00187 0.00187 1.69994 D12 -2.56134 0.00007 0.00000 0.00018 0.00019 -2.56115 D13 -0.40687 -0.00046 0.00000 -0.00122 -0.00122 -0.40809 D14 -1.42348 0.00087 0.00000 0.00231 0.00231 -1.42117 D15 0.60030 0.00024 0.00000 0.00063 0.00063 0.60093 D16 2.75477 -0.00029 0.00000 -0.00078 -0.00078 2.75399 D17 0.03164 -0.00099 0.00000 -0.00263 -0.00263 0.02901 D18 -3.13640 -0.00080 0.00000 -0.00211 -0.00212 -3.13851 D19 3.13760 -0.00064 0.00000 -0.00170 -0.00169 3.13591 D20 -0.03044 -0.00045 0.00000 -0.00118 -0.00118 -0.03162 D21 -0.43079 -0.00029 0.00000 -0.00077 -0.00076 -0.43155 D22 -2.57367 0.00026 0.00000 0.00069 0.00070 -2.57298 D23 1.69432 -0.00005 0.00000 -0.00013 -0.00012 1.69420 D24 2.74415 -0.00061 0.00000 -0.00162 -0.00161 2.74254 D25 0.60126 -0.00006 0.00000 -0.00016 -0.00016 0.60111 D26 -1.41393 -0.00037 0.00000 -0.00097 -0.00097 -1.41490 D27 0.50905 0.00050 0.00000 0.00133 0.00133 0.51038 D28 -2.60728 0.00031 0.00000 0.00083 0.00085 -2.60643 D29 0.72727 -0.00094 0.00000 -0.00250 -0.00250 0.72477 D30 -0.36965 -0.00056 0.00000 -0.00148 -0.00147 -0.37113 D31 -0.60734 -0.00020 0.00000 -0.00054 -0.00053 -0.60787 D32 1.77731 0.00020 0.00000 0.00053 0.00054 1.77785 D33 -0.69757 -0.00051 0.00000 -0.00136 -0.00136 -0.69893 D34 -2.76343 -0.00072 0.00000 -0.00192 -0.00192 -2.76536 D35 1.46399 -0.00113 0.00000 -0.00300 -0.00301 1.46098 D36 0.59295 -0.00004 0.00000 -0.00010 -0.00010 0.59285 D37 2.74274 0.00013 0.00000 0.00035 0.00036 2.74310 D38 -1.51318 -0.00055 0.00000 -0.00146 -0.00145 -1.51463 D39 -1.52148 0.00075 0.00000 0.00200 0.00202 -1.51946 D40 0.62831 0.00093 0.00000 0.00246 0.00247 0.63078 D41 2.65557 0.00025 0.00000 0.00065 0.00066 2.65623 D42 2.74815 0.00017 0.00000 0.00045 0.00045 2.74860 D43 -1.38525 0.00034 0.00000 0.00090 0.00091 -1.38434 D44 0.64201 -0.00034 0.00000 -0.00090 -0.00090 0.64111 D45 -0.34853 -0.00094 0.00000 -0.00249 -0.00250 -0.35104 D46 0.47198 -0.00067 0.00000 -0.00178 -0.00178 0.47020 D47 -1.71006 -0.00085 0.00000 -0.00227 -0.00227 -1.71233 D48 2.50590 -0.00016 0.00000 -0.00042 -0.00042 2.50548 D49 0.73939 -0.00174 0.00000 -0.00462 -0.00462 0.73477 D50 1.17394 -0.00129 0.00000 -0.00342 -0.00342 1.17052 D51 -1.95457 -0.00123 0.00000 -0.00327 -0.00327 -1.95784 D52 -0.00688 0.00039 0.00000 0.00104 0.00104 -0.00583 D53 -3.12107 -0.00053 0.00000 -0.00141 -0.00141 -3.12248 D54 3.12181 0.00034 0.00000 0.00089 0.00089 3.12270 D55 0.00762 -0.00059 0.00000 -0.00156 -0.00156 0.00606 D56 3.11577 0.00070 0.00000 0.00186 0.00186 3.11763 D57 -0.01628 0.00074 0.00000 0.00197 0.00196 -0.01432 D58 -1.22004 0.00133 0.00000 0.00352 0.00353 -1.21651 D59 1.89407 0.00218 0.00000 0.00579 0.00582 1.89989 D60 0.00428 0.00021 0.00000 0.00055 0.00055 0.00482 D61 -3.11752 -0.00043 0.00000 -0.00115 -0.00116 -3.11867 D62 0.01815 -0.00056 0.00000 -0.00149 -0.00150 0.01665 D63 2.03837 0.00079 0.00000 0.00209 0.00208 2.04045 D64 -2.00930 -0.00051 0.00000 -0.00136 -0.00137 -2.01067 D65 -0.01373 0.00019 0.00000 0.00051 0.00051 -0.01322 D66 -2.05532 0.00047 0.00000 0.00126 0.00124 -2.05407 D67 2.00270 0.00114 0.00000 0.00302 0.00302 2.00572 D68 1.13311 0.00181 0.00000 0.00482 0.00483 1.13795 D69 0.37505 0.00170 0.00000 0.00452 0.00454 0.37959 D70 -0.86047 -0.00093 0.00000 -0.00246 -0.00246 -0.86293 D71 -1.61853 -0.00104 0.00000 -0.00276 -0.00275 -1.62128 D72 -2.99088 -0.00052 0.00000 -0.00139 -0.00139 -2.99227 D73 2.53425 -0.00063 0.00000 -0.00168 -0.00168 2.53257 Item Value Threshold Converged? Maximum Force 0.018836 0.000450 NO RMS Force 0.002414 0.000300 NO Maximum Displacement 0.035048 0.001800 NO RMS Displacement 0.008176 0.001200 NO Predicted change in Energy=-1.087731D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.003379 0.636706 1.280193 2 6 0 1.994745 1.383593 0.743394 3 6 0 1.734288 -1.385413 0.119973 4 6 0 0.805997 -0.756678 0.857208 5 1 0 0.311823 0.990280 2.038510 6 1 0 -0.133875 -1.214903 1.159861 7 6 0 2.920619 0.828716 -0.299878 8 1 0 2.557534 1.138832 -1.305103 9 1 0 3.928356 1.272662 -0.187819 10 6 0 3.022216 -0.710868 -0.271130 11 1 0 3.356631 -1.072881 -1.262271 12 1 0 3.805602 -1.022920 0.452924 13 1 0 1.622535 -2.415457 -0.204827 14 1 0 2.162959 2.422397 1.019010 15 6 0 -1.775090 -0.822846 -1.123484 16 1 0 -1.330161 -1.693095 -1.555290 17 6 0 -1.861953 0.493338 -1.420131 18 1 0 -1.519610 1.155351 -2.186798 19 8 0 -2.441235 -1.101110 0.081702 20 8 0 -2.586055 1.174156 -0.424249 21 6 0 -2.964685 0.171320 0.567988 22 1 0 -4.059961 0.124295 0.594817 23 1 0 -2.455346 0.405109 1.511871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352330 0.000000 3 C 2.443216 2.850243 0.000000 4 C 1.469487 2.450884 1.341845 0.000000 5 H 1.085500 2.159686 3.368696 2.165997 0.000000 6 H 2.176300 3.384766 2.144871 1.088544 2.415265 7 C 2.491846 1.501182 2.546767 2.885125 3.507132 8 H 3.057986 2.138453 3.013368 3.366962 4.030513 9 H 3.333914 2.149027 3.460352 3.867742 4.256242 10 C 2.880670 2.543958 1.505567 2.487342 3.946464 11 H 3.863237 3.451332 2.154129 3.331353 4.941928 12 H 3.360236 3.025703 2.128991 3.038414 4.332846 13 H 3.450266 3.933248 1.085806 2.132182 4.283640 14 H 2.145118 1.087830 3.935917 3.460353 2.552850 15 C 3.953207 4.750290 3.765422 3.254156 4.200100 16 H 4.348948 5.079858 3.505998 3.355622 4.776192 17 C 3.939852 4.510821 4.339882 3.723811 4.115149 18 H 4.319084 4.581354 4.729115 4.281387 4.608104 19 O 4.040018 5.127328 4.185365 3.356271 3.972699 20 O 4.009740 4.731911 5.051033 4.108074 3.807452 21 C 4.058245 5.108455 4.970361 3.893953 3.683563 22 H 5.135146 6.186062 6.006498 4.952021 4.684728 23 H 3.474205 4.620746 4.764072 3.523449 2.876978 6 7 8 9 10 6 H 0.000000 7 C 3.954383 0.000000 8 H 4.342787 1.112870 0.000000 9 H 4.950347 1.106878 1.773523 0.000000 10 C 3.501813 1.543201 2.169429 2.182297 0.000000 11 H 4.250944 2.175403 2.352034 2.642516 1.106910 12 H 4.007006 2.185969 3.053113 2.386486 1.111451 13 H 2.527583 3.495528 3.836378 4.349635 2.206610 14 H 4.304095 2.203028 2.684162 2.427952 3.495731 15 C 2.839183 5.045361 4.759496 6.147838 4.873725 16 H 3.005298 5.099482 4.816283 6.190129 4.642955 17 C 3.544108 4.923458 4.467859 5.971065 5.159983 18 H 4.328798 4.835575 4.171422 5.804310 5.270744 19 O 2.549370 5.711331 5.650510 6.802876 5.488722 20 O 3.772293 5.518900 5.218589 6.519444 5.918570 21 C 3.207088 5.985162 5.910961 7.021269 6.109449 22 H 4.186512 7.072848 6.959183 8.108297 7.183634 23 H 2.852644 5.688838 5.796781 6.662826 5.867554 11 12 13 14 15 11 H 0.000000 12 H 1.773687 0.000000 13 H 2.434705 2.671625 0.000000 14 H 4.341205 3.858619 5.019428 0.000000 15 C 5.139683 5.802518 3.863184 5.534447 0.000000 16 H 4.736723 5.555009 3.326255 5.980483 1.068527 17 C 5.450833 6.158616 4.698905 5.086314 1.351993 18 H 5.440358 6.330156 5.152859 5.044196 2.260347 19 O 5.951664 6.258346 4.280634 5.873009 1.404868 20 O 6.408352 6.815414 5.535856 5.118030 2.265968 21 C 6.697531 6.875772 5.322710 5.618140 2.294467 22 H 7.738724 7.950052 6.275391 6.647251 3.011690 23 H 6.607526 6.508465 5.247071 5.063705 2.985920 16 17 18 19 20 16 H 0.000000 17 C 2.254232 0.000000 18 H 2.923754 1.069223 0.000000 19 O 2.065109 2.265686 3.329730 0.000000 20 O 3.328311 1.406989 2.060155 2.335336 0.000000 21 C 3.264356 2.296155 3.262729 1.459298 1.460676 22 H 3.921438 3.004571 3.905617 2.094082 2.076801 23 H 3.882779 2.992747 3.888266 2.077083 2.087362 21 22 23 21 C 0.000000 22 H 1.096614 0.000000 23 H 1.097724 1.869393 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 1.146606 0.873275 1.021554 2 6 0 2.095521 1.459449 0.256859 3 6 0 1.758529 -1.370752 0.273760 4 6 0 0.901691 -0.572708 0.929125 5 1 0 0.524978 1.400897 1.738147 6 1 0 -0.013192 -0.929111 1.399118 7 6 0 2.924672 0.667456 -0.712060 8 1 0 2.480478 0.762850 -1.727969 9 1 0 3.942193 1.097658 -0.781037 10 6 0 3.014632 -0.831751 -0.357440 11 1 0 3.260610 -1.408222 -1.269814 12 1 0 3.853753 -1.001152 0.351433 13 1 0 1.610487 -2.443221 0.190890 14 1 0 2.295728 2.528315 0.285419 15 6 0 -1.838457 -0.995178 -0.774589 16 1 0 -1.439489 -1.949878 -1.041276 17 6 0 -1.938428 0.227723 -1.342396 18 1 0 -1.656411 0.698991 -2.259789 19 8 0 -2.402518 -0.988410 0.512051 20 8 0 -2.569437 1.126935 -0.463269 21 6 0 -2.871526 0.372721 0.750600 22 1 0 -3.960963 0.362292 0.875417 23 1 0 -2.281966 0.790976 1.576724 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0590973 0.5703778 0.5369659 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 348.7711987905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.007290 0.000533 0.000407 Ang= -0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.571679749902E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 0.9984 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 0.009110834 0.002337209 -0.005908889 2 6 -0.010226745 -0.006977545 0.006056509 3 6 0.000690381 0.001514006 0.000438764 4 6 0.001503341 0.004008980 -0.000511034 5 1 0.001498816 0.003720114 -0.000649843 6 1 0.000274000 -0.002027883 -0.000580372 7 6 -0.000836097 -0.002157263 -0.000977165 8 1 -0.000289054 0.001505158 0.001191862 9 1 0.000237825 -0.000520888 -0.000182094 10 6 -0.001547811 -0.000303162 0.000829210 11 1 0.000346399 -0.000107480 0.000221175 12 1 0.000039351 0.000252477 -0.000122227 13 1 0.000155680 -0.000087182 -0.000018120 14 1 -0.000820900 -0.001236434 0.000148731 15 6 -0.001158792 0.008889244 -0.001673627 16 1 -0.000357601 0.000765505 -0.000345350 17 6 -0.000349944 -0.006169554 0.005031899 18 1 -0.000013775 -0.001814003 -0.000130453 19 8 -0.000491893 0.000893434 -0.000426583 20 8 0.000813708 -0.002981553 -0.000633139 21 6 0.001830082 0.001217147 -0.002108323 22 1 0.000070923 -0.001300568 0.000239258 23 1 -0.000478726 0.000580243 0.000109813 ------------------------------------------------------------------- Cartesian Forces: Max 0.010226745 RMS 0.002812106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014078760 RMS 0.001589500 Search for a local minimum. Step number 72 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 66 68 72 69 ITU= 0 0 -1 1 1 -1 1 1 1 -1 1 1 1 1 1 0 1 0 1 0 ITU= -1 1 -1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 0 -1 1 0 0 -1 -1 1 1 1 1 ITU= 1 1 0 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00761976 RMS(Int)= 0.00001274 Iteration 2 RMS(Cart)= 0.00001442 RMS(Int)= 0.00000396 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55553 -0.01408 0.00000 -0.05000 -0.04999 2.50554 R2 2.77693 -0.00225 0.00000 -0.00800 -0.00799 2.76894 R3 2.05130 0.00003 0.00000 0.00011 0.00011 2.05141 R4 2.83682 0.00046 0.00000 0.00163 0.00164 2.83846 R5 2.05570 -0.00127 0.00000 -0.00451 -0.00451 2.05119 R6 2.53572 -0.00166 0.00000 -0.00589 -0.00589 2.52983 R7 2.84511 -0.00304 0.00000 -0.01081 -0.01082 2.83429 R8 2.05188 0.00007 0.00000 0.00026 0.00026 2.05213 R9 2.05705 0.00035 0.00000 0.00126 0.00125 2.05830 R10 5.43670 0.00082 0.00000 0.00292 0.00292 5.43962 R11 5.39072 0.00027 0.00000 0.00096 0.00096 5.39167 R12 2.10302 -0.00090 0.00000 -0.00318 -0.00318 2.09984 R13 2.09170 -0.00001 0.00000 -0.00004 -0.00004 2.09166 R14 2.91623 -0.00187 0.00000 -0.00664 -0.00665 2.90958 R15 7.88285 -0.00082 0.00000 -0.00290 -0.00291 7.87994 R16 2.09176 -0.00005 0.00000 -0.00018 -0.00018 2.09157 R17 2.10034 -0.00012 0.00000 -0.00044 -0.00044 2.09990 R18 8.95111 0.00024 0.00000 0.00087 0.00088 8.95199 R19 2.01922 -0.00026 0.00000 -0.00094 -0.00094 2.01829 R20 2.55490 -0.00879 0.00000 -0.03123 -0.03122 2.52368 R21 2.65482 -0.00072 0.00000 -0.00256 -0.00257 2.65225 R22 2.02054 -0.00116 0.00000 -0.00411 -0.00411 2.01643 R23 2.65882 -0.00303 0.00000 -0.01077 -0.01076 2.64807 R24 2.75767 -0.00194 0.00000 -0.00688 -0.00689 2.75079 R25 2.76028 -0.00307 0.00000 -0.01092 -0.01092 2.74936 R26 2.07230 -0.00001 0.00000 -0.00003 -0.00003 2.07227 R27 2.07440 0.00004 0.00000 0.00016 0.00016 2.07456 A1 2.10354 0.00101 0.00000 0.00359 0.00359 2.10714 A2 2.17055 -0.00236 0.00000 -0.00838 -0.00839 2.16216 A3 2.00906 0.00135 0.00000 0.00480 0.00479 2.01385 A4 2.12217 0.00120 0.00000 0.00426 0.00427 2.12644 A5 2.14146 -0.00140 0.00000 -0.00497 -0.00497 2.13649 A6 2.01936 0.00020 0.00000 0.00071 0.00071 2.02007 A7 2.12303 -0.00084 0.00000 -0.00299 -0.00300 2.12003 A8 2.13844 0.00058 0.00000 0.00206 0.00206 2.14050 A9 2.02124 0.00026 0.00000 0.00091 0.00092 2.02215 A10 2.10542 0.00037 0.00000 0.00131 0.00131 2.10673 A11 2.02094 0.00060 0.00000 0.00212 0.00212 2.02306 A12 2.15656 -0.00096 0.00000 -0.00340 -0.00341 2.15315 A13 2.00274 -0.00069 0.00000 -0.00245 -0.00246 2.00028 A14 2.09197 -0.00056 0.00000 -0.00200 -0.00200 2.08997 A15 1.90024 -0.00032 0.00000 -0.00114 -0.00114 1.89911 A16 1.92081 0.00068 0.00000 0.00241 0.00241 1.92323 A17 1.97841 -0.00046 0.00000 -0.00164 -0.00164 1.97676 A18 1.85117 -0.00021 0.00000 -0.00074 -0.00074 1.85044 A19 1.89264 0.00073 0.00000 0.00258 0.00258 1.89523 A20 1.91592 -0.00040 0.00000 -0.00142 -0.00142 1.91450 A21 2.10704 -0.00018 0.00000 -0.00065 -0.00066 2.10638 A22 1.97741 -0.00123 0.00000 -0.00436 -0.00436 1.97305 A23 1.92252 0.00053 0.00000 0.00188 0.00188 1.92440 A24 1.88381 0.00013 0.00000 0.00047 0.00047 1.88428 A25 1.90656 0.00044 0.00000 0.00158 0.00158 1.90814 A26 1.91627 0.00031 0.00000 0.00108 0.00108 1.91735 A27 1.85308 -0.00012 0.00000 -0.00042 -0.00042 1.85266 A28 1.36871 -0.00072 0.00000 -0.00254 -0.00255 1.36616 A29 2.39051 -0.00010 0.00000 -0.00035 -0.00035 2.39016 A30 1.96362 -0.00064 0.00000 -0.00228 -0.00228 1.96134 A31 1.92900 0.00074 0.00000 0.00262 0.00262 1.93162 A32 1.85497 0.00049 0.00000 0.00176 0.00176 1.85673 A33 2.40314 -0.00058 0.00000 -0.00205 -0.00206 2.40108 A34 1.92712 0.00131 0.00000 0.00464 0.00465 1.93176 A35 1.95272 -0.00072 0.00000 -0.00256 -0.00257 1.95015 A36 1.73041 -0.00034 0.00000 -0.00120 -0.00121 1.72920 A37 1.85797 -0.00120 0.00000 -0.00425 -0.00426 1.85371 A38 1.85668 -0.00024 0.00000 -0.00086 -0.00085 1.85583 A39 1.85386 -0.00061 0.00000 -0.00217 -0.00218 1.85168 A40 1.90607 -0.00056 0.00000 -0.00198 -0.00198 1.90409 A41 1.88157 0.00068 0.00000 0.00242 0.00242 1.88399 A42 1.88069 0.00046 0.00000 0.00164 0.00164 1.88233 A43 1.89400 -0.00002 0.00000 -0.00008 -0.00007 1.89392 A44 2.03927 -0.00002 0.00000 -0.00008 -0.00008 2.03919 A45 0.87025 0.00020 0.00000 0.00071 0.00071 0.87095 A46 2.27444 0.00010 0.00000 0.00035 0.00035 2.27479 A47 1.72192 -0.00027 0.00000 -0.00098 -0.00098 1.72094 D1 0.00495 0.00008 0.00000 0.00028 0.00028 0.00523 D2 3.12461 0.00012 0.00000 0.00043 0.00043 3.12504 D3 3.13725 0.00007 0.00000 0.00025 0.00026 3.13751 D4 -0.02627 0.00011 0.00000 0.00040 0.00041 -0.02587 D5 0.20801 -0.00006 0.00000 -0.00022 -0.00023 0.20778 D6 -2.90959 -0.00038 0.00000 -0.00136 -0.00137 -2.91096 D7 -2.92512 -0.00004 0.00000 -0.00013 -0.00014 -2.92526 D8 0.24047 -0.00036 0.00000 -0.00127 -0.00128 0.23919 D9 2.31622 0.00100 0.00000 0.00357 0.00357 2.31978 D10 -0.83421 0.00100 0.00000 0.00354 0.00354 -0.83067 D11 1.69994 0.00027 0.00000 0.00097 0.00098 1.70092 D12 -2.56115 0.00022 0.00000 0.00078 0.00079 -2.56037 D13 -0.40809 -0.00012 0.00000 -0.00043 -0.00043 -0.40852 D14 -1.42117 0.00026 0.00000 0.00091 0.00091 -1.42026 D15 0.60093 0.00020 0.00000 0.00072 0.00072 0.60165 D16 2.75399 -0.00014 0.00000 -0.00050 -0.00049 2.75349 D17 0.02901 0.00037 0.00000 0.00131 0.00132 0.03032 D18 -3.13851 0.00074 0.00000 0.00263 0.00263 -3.13588 D19 3.13591 0.00013 0.00000 0.00048 0.00048 3.13638 D20 -0.03162 0.00051 0.00000 0.00179 0.00179 -0.02982 D21 -0.43155 0.00021 0.00000 0.00073 0.00074 -0.43081 D22 -2.57298 0.00011 0.00000 0.00038 0.00038 -2.57260 D23 1.69420 -0.00011 0.00000 -0.00038 -0.00038 1.69382 D24 2.74254 0.00042 0.00000 0.00149 0.00149 2.74403 D25 0.60111 0.00032 0.00000 0.00113 0.00114 0.60225 D26 -1.41490 0.00010 0.00000 0.00037 0.00037 -1.41452 D27 0.51038 -0.00012 0.00000 -0.00042 -0.00042 0.50997 D28 -2.60643 -0.00047 0.00000 -0.00167 -0.00167 -2.60810 D29 0.72477 -0.00123 0.00000 -0.00438 -0.00437 0.72039 D30 -0.37113 -0.00085 0.00000 -0.00301 -0.00300 -0.37413 D31 -0.60787 0.00059 0.00000 0.00211 0.00211 -0.60576 D32 1.77785 0.00090 0.00000 0.00319 0.00320 1.78104 D33 -0.69893 0.00040 0.00000 0.00143 0.00144 -0.69749 D34 -2.76536 -0.00012 0.00000 -0.00041 -0.00041 -2.76577 D35 1.46098 0.00009 0.00000 0.00034 0.00034 1.46132 D36 0.59285 -0.00048 0.00000 -0.00169 -0.00170 0.59116 D37 2.74310 -0.00032 0.00000 -0.00114 -0.00114 2.74196 D38 -1.51463 -0.00004 0.00000 -0.00013 -0.00013 -1.51477 D39 -1.51946 -0.00028 0.00000 -0.00101 -0.00101 -1.52047 D40 0.63078 -0.00013 0.00000 -0.00045 -0.00045 0.63033 D41 2.65623 0.00016 0.00000 0.00055 0.00056 2.65679 D42 2.74860 -0.00023 0.00000 -0.00080 -0.00080 2.74780 D43 -1.38434 -0.00007 0.00000 -0.00024 -0.00024 -1.38458 D44 0.64111 0.00021 0.00000 0.00076 0.00076 0.64187 D45 -0.35104 0.00187 0.00000 0.00663 0.00663 -0.34440 D46 0.47020 0.00046 0.00000 0.00163 0.00163 0.47183 D47 -1.71233 0.00134 0.00000 0.00477 0.00477 -1.70756 D48 2.50548 0.00082 0.00000 0.00291 0.00291 2.50839 D49 0.73477 -0.00019 0.00000 -0.00069 -0.00069 0.73408 D50 1.17052 0.00107 0.00000 0.00381 0.00381 1.17433 D51 -1.95784 0.00116 0.00000 0.00411 0.00412 -1.95372 D52 -0.00583 0.00021 0.00000 0.00075 0.00075 -0.00508 D53 -3.12248 -0.00004 0.00000 -0.00015 -0.00015 -3.12263 D54 3.12270 0.00012 0.00000 0.00042 0.00043 3.12313 D55 0.00606 -0.00013 0.00000 -0.00048 -0.00047 0.00558 D56 3.11763 -0.00019 0.00000 -0.00068 -0.00068 3.11695 D57 -0.01432 -0.00012 0.00000 -0.00044 -0.00045 -0.01477 D58 -1.21651 -0.00092 0.00000 -0.00328 -0.00327 -1.21978 D59 1.89989 -0.00065 0.00000 -0.00230 -0.00230 1.89759 D60 0.00482 0.00034 0.00000 0.00122 0.00122 0.00604 D61 -3.11867 0.00017 0.00000 0.00059 0.00059 -3.11809 D62 0.01665 0.00031 0.00000 0.00110 0.00110 0.01775 D63 2.04045 0.00025 0.00000 0.00089 0.00089 2.04134 D64 -2.01067 0.00031 0.00000 0.00112 0.00111 -2.00956 D65 -0.01322 -0.00040 0.00000 -0.00143 -0.00143 -0.01464 D66 -2.05407 0.00033 0.00000 0.00116 0.00117 -2.05291 D67 2.00572 0.00006 0.00000 0.00023 0.00023 2.00594 D68 1.13795 -0.00053 0.00000 -0.00187 -0.00188 1.13607 D69 0.37959 -0.00046 0.00000 -0.00163 -0.00163 0.37797 D70 -0.86293 -0.00015 0.00000 -0.00054 -0.00054 -0.86347 D71 -1.62128 -0.00008 0.00000 -0.00030 -0.00029 -1.62157 D72 -2.99227 -0.00073 0.00000 -0.00259 -0.00259 -2.99486 D73 2.53257 -0.00066 0.00000 -0.00234 -0.00234 2.53023 Item Value Threshold Converged? Maximum Force 0.014079 0.000450 NO RMS Force 0.001589 0.000300 NO Maximum Displacement 0.035221 0.001800 NO RMS Displacement 0.007623 0.001200 NO Predicted change in Energy=-1.377646D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.010941 0.638235 1.271783 2 6 0 1.982302 1.372121 0.746601 3 6 0 1.736973 -1.382899 0.118350 4 6 0 0.812662 -0.751799 0.852890 5 1 0 0.322171 0.998720 2.029468 6 1 0 -0.127034 -1.211102 1.156839 7 6 0 2.913479 0.824291 -0.296922 8 1 0 2.551337 1.136815 -1.299875 9 1 0 3.920021 1.270389 -0.182883 10 6 0 3.020550 -0.711435 -0.270355 11 1 0 3.357208 -1.072384 -1.261018 12 1 0 3.803277 -1.022734 0.454380 13 1 0 1.624635 -2.413442 -0.205114 14 1 0 2.144321 2.408489 1.025667 15 6 0 -1.776019 -0.813980 -1.123467 16 1 0 -1.331153 -1.683185 -1.556210 17 6 0 -1.863764 0.486015 -1.416388 18 1 0 -1.523833 1.145209 -2.183528 19 8 0 -2.437499 -1.096072 0.081817 20 8 0 -2.582978 1.168943 -0.426453 21 6 0 -2.958251 0.173923 0.566439 22 1 0 -4.053353 0.124852 0.595889 23 1 0 -2.447281 0.411614 1.508561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325875 0.000000 3 C 2.437727 2.836374 0.000000 4 C 1.465258 2.427012 1.338726 0.000000 5 H 1.085559 2.131011 3.365434 2.165464 0.000000 6 H 2.174454 3.360154 2.140676 1.089207 2.417971 7 C 2.472873 1.502048 2.535410 2.866977 3.486745 8 H 3.038886 2.137109 3.003916 3.350261 4.009086 9 H 3.313369 2.151521 3.449112 3.849383 4.232354 10 C 2.870249 2.540347 1.499842 2.477515 3.936377 11 H 3.853085 3.449130 2.150403 3.323566 4.932364 12 H 3.350240 3.022693 2.124205 3.029191 4.322647 13 H 3.445371 3.919716 1.085941 2.130665 4.281661 14 H 2.116346 1.085443 3.919665 3.433742 2.513025 15 C 3.951367 4.732987 3.769204 3.257473 4.198724 16 H 4.344185 5.061305 3.508236 3.356663 4.773173 17 C 3.938701 4.500658 4.337461 3.720895 4.112797 18 H 4.315238 4.574945 4.724704 4.275240 4.602013 19 O 4.039255 5.105737 4.184474 3.358068 3.974579 20 O 4.010226 4.717957 5.046849 4.105647 3.807942 21 C 4.058028 5.086964 4.966851 3.893431 3.685366 22 H 5.134927 6.165024 6.002436 4.951027 4.686578 23 H 3.473719 4.596124 4.760352 3.522877 2.878525 6 7 8 9 10 6 H 0.000000 7 C 3.937126 0.000000 8 H 4.326873 1.111186 0.000000 9 H 4.932677 1.106858 1.771669 0.000000 10 C 3.491967 1.539683 2.167049 2.178147 0.000000 11 H 4.243254 2.173419 2.351914 2.639644 1.106813 12 H 3.997033 2.183505 3.050970 2.382886 1.111220 13 H 2.523664 3.486038 3.829047 4.340495 2.202195 14 H 4.275243 2.202391 2.681597 2.430838 3.490183 15 C 2.841946 5.035723 4.750024 6.137929 4.872925 16 H 3.005561 5.088236 4.805396 6.179357 4.640586 17 C 3.538069 4.918301 4.464328 5.965647 5.157887 18 H 4.319872 4.832392 4.169882 5.801189 5.268659 19 O 2.550912 5.697737 5.637672 6.788834 5.482907 20 O 3.768699 5.508776 5.208175 6.508350 5.912674 21 C 3.206659 5.970393 5.896257 7.005309 6.101651 22 H 4.185143 7.058547 6.945496 8.092801 7.175644 23 H 2.853150 5.671668 5.779222 6.643870 5.858580 11 12 13 14 15 11 H 0.000000 12 H 1.773142 0.000000 13 H 2.432113 2.667486 0.000000 14 H 4.337798 3.853803 5.003590 0.000000 15 C 5.141567 5.801873 3.868605 5.511093 0.000000 16 H 4.737187 5.553471 3.330979 5.957080 1.068031 17 C 5.450806 6.155603 4.694993 5.071911 1.335472 18 H 5.439972 6.327451 5.146938 5.034894 2.241818 19 O 5.948310 6.252317 4.280038 5.845158 1.403511 20 O 6.403581 6.809080 5.530505 5.098282 2.251442 21 C 6.691629 6.867519 5.319079 5.589313 2.286789 22 H 7.732909 7.941261 6.270893 6.618978 3.003971 23 H 6.600371 6.499087 5.243866 5.030259 2.979974 16 17 18 19 20 16 H 0.000000 17 C 2.238001 0.000000 18 H 2.903526 1.067049 0.000000 19 O 2.061998 2.253173 3.315104 0.000000 20 O 3.313314 1.401296 2.051746 2.325897 0.000000 21 C 3.256061 2.286242 3.250118 1.455654 1.454898 22 H 3.912915 2.995663 3.894196 2.089476 2.072996 23 H 3.876435 2.983513 3.875879 2.075768 2.082364 21 22 23 21 C 0.000000 22 H 1.096596 0.000000 23 H 1.097808 1.869404 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 1.153004 0.881772 1.005287 2 6 0 2.081427 1.453854 0.251165 3 6 0 1.762421 -1.364376 0.280064 4 6 0 0.909112 -0.560923 0.926992 5 1 0 0.534297 1.420444 1.716253 6 1 0 -0.004601 -0.915671 1.402022 7 6 0 2.915786 0.662393 -0.715055 8 1 0 2.471583 0.752678 -1.729583 9 1 0 3.931741 1.095793 -0.786704 10 6 0 3.013105 -0.830949 -0.353000 11 1 0 3.261074 -1.412721 -1.261343 12 1 0 3.852559 -0.993310 0.356765 13 1 0 1.615035 -2.437761 0.206657 14 1 0 2.274558 2.521686 0.276097 15 6 0 -1.839485 -0.993878 -0.766789 16 1 0 -1.439846 -1.949246 -1.028039 17 6 0 -1.942110 0.209800 -1.336099 18 1 0 -1.664042 0.671870 -2.256840 19 8 0 -2.397593 -0.982160 0.520930 20 8 0 -2.568848 1.115312 -0.469566 21 6 0 -2.865366 0.377337 0.748711 22 1 0 -3.954279 0.365184 0.877728 23 1 0 -2.273920 0.805657 1.568416 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0755153 0.5720167 0.5387327 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 349.4484753223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003687 -0.000545 -0.000508 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.570166005601E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9985 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 -0.014931217 -0.012329416 0.008639903 2 6 0.014392941 0.011605895 -0.007236750 3 6 0.000642328 -0.002536609 -0.000918399 4 6 -0.003783079 0.000093199 0.001197030 5 1 -0.000422724 0.002820098 0.000622667 6 1 0.000082835 -0.001859992 -0.000520422 7 6 0.001105094 0.000014343 -0.001687675 8 1 -0.000526715 0.001707928 0.000364018 9 1 0.000222497 -0.000161324 -0.000037419 10 6 0.001445859 -0.000651752 -0.000361813 11 1 0.000600316 -0.000190260 -0.000054402 12 1 0.000525249 0.000141589 0.000036587 13 1 -0.000062173 -0.000343134 -0.000023075 14 1 0.000830379 0.001611883 -0.000090986 15 6 0.001824112 -0.012076195 0.000452717 16 1 0.000038512 -0.000445287 -0.000590345 17 6 0.000870464 0.011833216 -0.003260539 18 1 0.000650030 -0.000202911 -0.001755396 19 8 -0.000811347 -0.002621179 0.001584466 20 8 -0.001349543 0.003394400 0.000857113 21 6 -0.000480566 0.000829609 0.001732817 22 1 -0.000350403 -0.001127686 0.000550126 23 1 -0.000512848 0.000493586 0.000499780 ------------------------------------------------------------------- Cartesian Forces: Max 0.014931217 RMS 0.004220601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020356922 RMS 0.002206307 Search for a local minimum. Step number 73 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 66 68 73 69 ITU= 0 0 0 -1 1 1 -1 1 1 1 -1 1 1 1 1 1 0 1 0 1 ITU= 0 -1 1 -1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 0 -1 1 0 0 -1 -1 1 1 1 ITU= 1 1 1 0 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00731947 RMS(Int)= 0.00001293 Iteration 2 RMS(Cart)= 0.00001351 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50554 0.02036 0.00000 0.05000 0.05001 2.55555 R2 2.76894 0.00178 0.00000 0.00436 0.00437 2.77331 R3 2.05141 0.00097 0.00000 0.00239 0.00239 2.05380 R4 2.83846 0.00061 0.00000 0.00149 0.00149 2.83995 R5 2.05119 0.00164 0.00000 0.00403 0.00403 2.05522 R6 2.52983 0.00445 0.00000 0.01092 0.01092 2.54075 R7 2.83429 0.00409 0.00000 0.01005 0.01004 2.84433 R8 2.05213 0.00034 0.00000 0.00083 0.00083 2.05296 R9 2.05830 0.00030 0.00000 0.00074 0.00073 2.05904 R10 5.43962 -0.00041 0.00000 -0.00102 -0.00101 5.43861 R11 5.39167 0.00099 0.00000 0.00243 0.00243 5.39410 R12 2.09984 0.00045 0.00000 0.00111 0.00111 2.10095 R13 2.09166 0.00013 0.00000 0.00033 0.00033 2.09199 R14 2.90958 0.00281 0.00000 0.00691 0.00690 2.91648 R15 7.87994 0.00037 0.00000 0.00090 0.00090 7.88084 R16 2.09157 0.00030 0.00000 0.00074 0.00074 2.09232 R17 2.09990 0.00035 0.00000 0.00087 0.00087 2.10077 R18 8.95199 0.00012 0.00000 0.00028 0.00029 8.95227 R19 2.01829 0.00044 0.00000 0.00107 0.00107 2.01936 R20 2.52368 0.01202 0.00000 0.02951 0.02952 2.55320 R21 2.65225 0.00271 0.00000 0.00665 0.00665 2.65890 R22 2.01643 0.00154 0.00000 0.00378 0.00379 2.02022 R23 2.64807 0.00308 0.00000 0.00758 0.00758 2.65565 R24 2.75079 0.00316 0.00000 0.00777 0.00777 2.75855 R25 2.74936 0.00388 0.00000 0.00952 0.00952 2.75888 R26 2.07227 0.00042 0.00000 0.00102 0.00102 2.07329 R27 2.07456 -0.00006 0.00000 -0.00015 -0.00014 2.07441 A1 2.10714 -0.00152 0.00000 -0.00373 -0.00372 2.10342 A2 2.16216 0.00012 0.00000 0.00029 0.00028 2.16244 A3 2.01385 0.00140 0.00000 0.00344 0.00344 2.01729 A4 2.12644 -0.00139 0.00000 -0.00342 -0.00342 2.12302 A5 2.13649 0.00150 0.00000 0.00368 0.00368 2.14017 A6 2.02007 -0.00011 0.00000 -0.00026 -0.00026 2.01981 A7 2.12003 0.00166 0.00000 0.00408 0.00408 2.12411 A8 2.14050 -0.00090 0.00000 -0.00222 -0.00222 2.13828 A9 2.02215 -0.00075 0.00000 -0.00185 -0.00184 2.02031 A10 2.10673 -0.00071 0.00000 -0.00176 -0.00175 2.10498 A11 2.02306 0.00038 0.00000 0.00094 0.00094 2.02400 A12 2.15315 0.00033 0.00000 0.00082 0.00081 2.15396 A13 2.00028 -0.00148 0.00000 -0.00364 -0.00364 1.99665 A14 2.08997 -0.00133 0.00000 -0.00327 -0.00327 2.08670 A15 1.89911 -0.00067 0.00000 -0.00165 -0.00165 1.89745 A16 1.92323 -0.00039 0.00000 -0.00097 -0.00096 1.92227 A17 1.97676 0.00051 0.00000 0.00124 0.00123 1.97800 A18 1.85044 0.00005 0.00000 0.00013 0.00013 1.85056 A19 1.89523 0.00062 0.00000 0.00153 0.00153 1.89676 A20 1.91450 -0.00013 0.00000 -0.00033 -0.00033 1.91418 A21 2.10638 0.00050 0.00000 0.00122 0.00121 2.10759 A22 1.97305 0.00139 0.00000 0.00341 0.00340 1.97646 A23 1.92440 -0.00031 0.00000 -0.00075 -0.00075 1.92365 A24 1.88428 0.00008 0.00000 0.00019 0.00020 1.88448 A25 1.90814 -0.00074 0.00000 -0.00183 -0.00182 1.90632 A26 1.91735 -0.00051 0.00000 -0.00125 -0.00125 1.91610 A27 1.85266 0.00002 0.00000 0.00004 0.00004 1.85270 A28 1.36616 0.00096 0.00000 0.00236 0.00236 1.36852 A29 2.39016 0.00022 0.00000 0.00054 0.00054 2.39070 A30 1.96134 0.00083 0.00000 0.00204 0.00203 1.96337 A31 1.93162 -0.00105 0.00000 -0.00258 -0.00257 1.92905 A32 1.85673 -0.00044 0.00000 -0.00108 -0.00108 1.85565 A33 2.40108 -0.00074 0.00000 -0.00181 -0.00181 2.39926 A34 1.93176 -0.00155 0.00000 -0.00380 -0.00379 1.92797 A35 1.95015 0.00229 0.00000 0.00563 0.00563 1.95578 A36 1.72920 0.00056 0.00000 0.00138 0.00138 1.73058 A37 1.85371 0.00074 0.00000 0.00181 0.00180 1.85551 A38 1.85583 0.00066 0.00000 0.00162 0.00162 1.85745 A39 1.85168 0.00121 0.00000 0.00296 0.00296 1.85463 A40 1.90409 -0.00067 0.00000 -0.00165 -0.00165 1.90244 A41 1.88399 0.00039 0.00000 0.00096 0.00096 1.88495 A42 1.88233 0.00039 0.00000 0.00095 0.00095 1.88328 A43 1.89392 -0.00080 0.00000 -0.00196 -0.00196 1.89196 A44 2.03919 -0.00035 0.00000 -0.00085 -0.00086 2.03833 A45 0.87095 0.00109 0.00000 0.00269 0.00269 0.87364 A46 2.27479 -0.00018 0.00000 -0.00044 -0.00044 2.27436 A47 1.72094 -0.00063 0.00000 -0.00155 -0.00155 1.71939 D1 0.00523 0.00008 0.00000 0.00020 0.00020 0.00543 D2 3.12504 0.00014 0.00000 0.00033 0.00033 3.12537 D3 3.13751 0.00001 0.00000 0.00002 0.00003 3.13754 D4 -0.02587 0.00006 0.00000 0.00016 0.00016 -0.02571 D5 0.20778 0.00004 0.00000 0.00009 0.00009 0.20787 D6 -2.91096 -0.00003 0.00000 -0.00006 -0.00006 -2.91102 D7 -2.92526 0.00011 0.00000 0.00027 0.00026 -2.92499 D8 0.23919 0.00004 0.00000 0.00011 0.00011 0.23930 D9 2.31978 0.00034 0.00000 0.00084 0.00084 2.32062 D10 -0.83067 0.00026 0.00000 0.00064 0.00064 -0.83003 D11 1.70092 0.00055 0.00000 0.00136 0.00136 1.70228 D12 -2.56037 0.00001 0.00000 0.00003 0.00003 -2.56033 D13 -0.40852 -0.00009 0.00000 -0.00023 -0.00023 -0.40875 D14 -1.42026 0.00048 0.00000 0.00119 0.00119 -1.41907 D15 0.60165 -0.00006 0.00000 -0.00014 -0.00014 0.60151 D16 2.75349 -0.00016 0.00000 -0.00040 -0.00040 2.75309 D17 0.03032 -0.00066 0.00000 -0.00163 -0.00163 0.02869 D18 -3.13588 -0.00060 0.00000 -0.00146 -0.00146 -3.13734 D19 3.13638 -0.00041 0.00000 -0.00100 -0.00100 3.13539 D20 -0.02982 -0.00034 0.00000 -0.00083 -0.00083 -0.03065 D21 -0.43081 -0.00017 0.00000 -0.00043 -0.00042 -0.43124 D22 -2.57260 0.00003 0.00000 0.00007 0.00008 -2.57252 D23 1.69382 0.00013 0.00000 0.00032 0.00033 1.69415 D24 2.74403 -0.00041 0.00000 -0.00100 -0.00100 2.74303 D25 0.60225 -0.00020 0.00000 -0.00050 -0.00050 0.60175 D26 -1.41452 -0.00010 0.00000 -0.00025 -0.00025 -1.41477 D27 0.50997 -0.00010 0.00000 -0.00025 -0.00025 0.50972 D28 -2.60810 -0.00015 0.00000 -0.00038 -0.00038 -2.60847 D29 0.72039 -0.00067 0.00000 -0.00165 -0.00164 0.71875 D30 -0.37413 -0.00124 0.00000 -0.00304 -0.00303 -0.37716 D31 -0.60576 0.00009 0.00000 0.00023 0.00023 -0.60553 D32 1.78104 -0.00023 0.00000 -0.00057 -0.00057 1.78047 D33 -0.69749 -0.00142 0.00000 -0.00350 -0.00349 -0.70098 D34 -2.76577 -0.00065 0.00000 -0.00159 -0.00159 -2.76735 D35 1.46132 -0.00083 0.00000 -0.00204 -0.00204 1.45928 D36 0.59116 0.00052 0.00000 0.00128 0.00128 0.59243 D37 2.74196 0.00054 0.00000 0.00134 0.00134 2.74329 D38 -1.51477 -0.00015 0.00000 -0.00037 -0.00037 -1.51514 D39 -1.52047 0.00060 0.00000 0.00149 0.00149 -1.51898 D40 0.63033 0.00063 0.00000 0.00155 0.00155 0.63188 D41 2.65679 -0.00007 0.00000 -0.00016 -0.00016 2.65663 D42 2.74780 0.00027 0.00000 0.00066 0.00066 2.74846 D43 -1.38458 0.00029 0.00000 0.00072 0.00072 -1.38387 D44 0.64187 -0.00040 0.00000 -0.00099 -0.00099 0.64089 D45 -0.34440 -0.00062 0.00000 -0.00153 -0.00152 -0.34593 D46 0.47183 0.00002 0.00000 0.00004 0.00004 0.47187 D47 -1.70756 -0.00102 0.00000 -0.00250 -0.00249 -1.71005 D48 2.50839 -0.00004 0.00000 -0.00009 -0.00009 2.50830 D49 0.73408 -0.00100 0.00000 -0.00245 -0.00245 0.73162 D50 1.17433 -0.00087 0.00000 -0.00215 -0.00214 1.17219 D51 -1.95372 -0.00082 0.00000 -0.00201 -0.00201 -1.95573 D52 -0.00508 0.00024 0.00000 0.00060 0.00060 -0.00449 D53 -3.12263 -0.00032 0.00000 -0.00078 -0.00078 -3.12341 D54 3.12313 0.00020 0.00000 0.00049 0.00049 3.12362 D55 0.00558 -0.00036 0.00000 -0.00089 -0.00088 0.00470 D56 3.11695 0.00037 0.00000 0.00090 0.00090 3.11784 D57 -0.01477 0.00040 0.00000 0.00098 0.00098 -0.01379 D58 -1.21978 0.00043 0.00000 0.00105 0.00105 -1.21873 D59 1.89759 0.00095 0.00000 0.00234 0.00235 1.89994 D60 0.00604 0.00016 0.00000 0.00040 0.00040 0.00644 D61 -3.11809 -0.00022 0.00000 -0.00053 -0.00053 -3.11862 D62 0.01775 -0.00026 0.00000 -0.00064 -0.00064 0.01711 D63 2.04134 0.00049 0.00000 0.00121 0.00121 2.04255 D64 -2.00956 -0.00013 0.00000 -0.00032 -0.00033 -2.00989 D65 -0.01464 0.00007 0.00000 0.00017 0.00017 -0.01447 D66 -2.05291 0.00005 0.00000 0.00012 0.00012 -2.05278 D67 2.00594 0.00075 0.00000 0.00185 0.00185 2.00779 D68 1.13607 0.00078 0.00000 0.00191 0.00191 1.13798 D69 0.37797 -0.00028 0.00000 -0.00068 -0.00068 0.37728 D70 -0.86347 -0.00043 0.00000 -0.00105 -0.00104 -0.86451 D71 -1.62157 -0.00149 0.00000 -0.00365 -0.00364 -1.62521 D72 -2.99486 -0.00005 0.00000 -0.00011 -0.00011 -2.99497 D73 2.53023 -0.00110 0.00000 -0.00271 -0.00271 2.52751 Item Value Threshold Converged? Maximum Force 0.020357 0.000450 NO RMS Force 0.002206 0.000300 NO Maximum Displacement 0.028821 0.001800 NO RMS Displacement 0.007319 0.001200 NO Predicted change in Energy=-4.748408D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000951 0.635920 1.279745 2 6 0 1.992397 1.382441 0.742568 3 6 0 1.735398 -1.386035 0.120878 4 6 0 0.804456 -0.756131 0.858621 5 1 0 0.312259 0.998389 2.038365 6 1 0 -0.134828 -1.218061 1.161253 7 6 0 2.920101 0.827330 -0.301335 8 1 0 2.556622 1.140248 -1.304333 9 1 0 3.928386 1.270502 -0.189629 10 6 0 3.022976 -0.712276 -0.271143 11 1 0 3.358202 -1.074759 -1.262171 12 1 0 3.807020 -1.022874 0.453175 13 1 0 1.624543 -2.417118 -0.202856 14 1 0 2.159572 2.421070 1.018464 15 6 0 -1.774636 -0.820265 -1.125608 16 1 0 -1.329657 -1.689407 -1.559758 17 6 0 -1.862092 0.495768 -1.418634 18 1 0 -1.519425 1.156428 -2.186085 19 8 0 -2.440556 -1.102280 0.081352 20 8 0 -2.585936 1.173773 -0.423019 21 6 0 -2.963329 0.170690 0.568347 22 1 0 -4.058920 0.119683 0.596367 23 1 0 -2.454791 0.407549 1.511906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352338 0.000000 3 C 2.443499 2.849036 0.000000 4 C 1.467571 2.449115 1.344506 0.000000 5 H 1.086824 2.156259 3.374546 2.170806 0.000000 6 H 2.177448 3.385704 2.146705 1.089596 2.425255 7 C 2.493910 1.502836 2.545736 2.885966 3.507749 8 H 3.058090 2.137010 3.014589 3.368191 4.028762 9 H 3.336409 2.151644 3.458728 3.868463 4.256099 10 C 2.882962 2.545101 1.505154 2.490004 3.950720 11 H 3.865797 3.452858 2.154811 3.334801 4.946640 12 H 3.362862 3.026903 2.129302 3.041534 4.337245 13 H 3.450800 3.932657 1.086382 2.134983 4.290787 14 H 2.144162 1.087574 3.934417 3.457817 2.544953 15 C 3.950960 4.746844 3.767514 3.254688 4.203969 16 H 4.347604 5.076711 3.508723 3.357677 4.781906 17 C 3.936738 4.507113 4.342029 3.723388 4.114763 18 H 4.316851 4.578317 4.730758 4.281184 4.607171 19 O 4.037506 5.124658 4.185770 3.354708 3.977524 20 O 4.006801 4.728982 5.051968 4.106323 3.806403 21 C 4.054386 5.104696 4.970077 3.890946 3.684496 22 H 5.131843 6.183395 6.005615 4.948561 4.686010 23 H 3.471053 4.617335 4.765458 3.521878 2.877988 6 7 8 9 10 6 H 0.000000 7 C 3.956688 0.000000 8 H 4.345646 1.111773 0.000000 9 H 4.952528 1.107031 1.772362 0.000000 10 C 3.504183 1.543334 2.171822 2.181242 0.000000 11 H 4.253795 2.175564 2.355963 2.641155 1.107206 12 H 4.009693 2.186130 3.054738 2.384847 1.111681 13 H 2.528620 3.494941 3.838864 4.348150 2.206075 14 H 4.304409 2.204605 2.682078 2.431460 3.496628 15 C 2.841997 5.043267 4.757662 6.145878 4.874305 16 H 3.008934 5.096865 4.814079 6.187514 4.643353 17 C 3.546331 4.922159 4.466928 5.969949 5.161394 18 H 4.331279 4.834250 4.170360 5.803231 5.271855 19 O 2.548720 5.710209 5.649853 6.801981 5.488764 20 O 3.773423 5.518267 5.217638 6.519219 5.919471 21 C 3.206335 5.983500 5.909047 7.019961 6.109028 22 H 4.184155 7.072013 6.958420 8.107974 7.183174 23 H 2.854434 5.688016 5.795025 6.662196 5.868492 11 12 13 14 15 11 H 0.000000 12 H 1.773849 0.000000 13 H 2.435087 2.671610 0.000000 14 H 4.342675 3.859325 5.018560 0.000000 15 C 5.140957 5.804179 3.867277 5.530036 0.000000 16 H 4.737338 5.557123 3.331373 5.976452 1.068598 17 C 5.453668 6.160257 4.703153 5.081340 1.351094 18 H 5.442706 6.331356 5.156352 5.040186 2.257667 19 O 5.952428 6.259135 4.281893 5.869698 1.407031 20 O 6.410370 6.816368 5.538151 5.114047 2.264515 21 C 6.698036 6.875717 5.323540 5.613460 2.294443 22 H 7.739157 7.949778 6.275020 6.644110 3.011089 23 H 6.609359 6.509785 5.249774 5.058666 2.987745 16 17 18 19 20 16 H 0.000000 17 C 2.253529 0.000000 18 H 2.920116 1.069052 0.000000 19 O 2.066896 2.266790 3.330393 0.000000 20 O 3.326893 1.405309 2.060619 2.335796 0.000000 21 C 3.264610 2.294885 3.262428 1.459763 1.459934 22 H 3.920531 3.004618 3.907162 2.092257 2.078446 23 H 3.885649 2.991177 3.887270 2.079968 2.085242 21 22 23 21 C 0.000000 22 H 1.097136 0.000000 23 H 1.097732 1.869307 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 1.143776 0.872578 1.022001 2 6 0 2.092526 1.459191 0.257425 3 6 0 1.760458 -1.370379 0.273979 4 6 0 0.900601 -0.571790 0.930178 5 1 0 0.524795 1.408171 1.736975 6 1 0 -0.013602 -0.932526 1.400628 7 6 0 2.923898 0.667726 -0.712584 8 1 0 2.479564 0.766716 -1.726886 9 1 0 3.941732 1.097599 -0.781449 10 6 0 3.015927 -0.831384 -0.357504 11 1 0 3.263067 -1.407675 -1.270037 12 1 0 3.855758 -0.999336 0.351233 13 1 0 1.613903 -2.443679 0.191676 14 1 0 2.291215 2.528052 0.287006 15 6 0 -1.837499 -0.993406 -0.778051 16 1 0 -1.438198 -1.947194 -1.047772 17 6 0 -1.938282 0.230418 -1.341567 18 1 0 -1.656164 0.700843 -2.259164 19 8 0 -2.401329 -0.990921 0.511067 20 8 0 -2.569577 1.126023 -0.461652 21 6 0 -2.870257 0.370515 0.750869 22 1 0 -3.959947 0.355881 0.877634 23 1 0 -2.281764 0.791525 1.576364 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0588569 0.5705611 0.5371843 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 348.7663322679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004090 0.000588 0.000309 Ang= -0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.572937271979E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9984 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 0.009122474 0.003641666 -0.005381863 2 6 -0.009190255 -0.007264332 0.005324646 3 6 -0.001459828 0.002481745 0.001969529 4 6 0.003098703 0.001437738 -0.002128462 5 1 0.001510993 0.002796741 -0.001089311 6 1 0.000751914 -0.001658158 -0.000742523 7 6 -0.001171854 -0.001806666 0.000197739 8 1 -0.000376237 0.001296104 0.000683733 9 1 0.000051597 -0.000400716 -0.000045067 10 6 -0.001708745 0.000078343 0.000741285 11 1 0.000229624 -0.000099627 0.000358887 12 1 -0.000078004 0.000274040 -0.000177349 13 1 0.000025176 0.000283558 0.000173060 14 1 -0.000677329 -0.001136052 0.000044359 15 6 -0.001436418 0.007244209 -0.000447377 16 1 -0.000404734 0.000790860 -0.000232592 17 6 -0.000044617 -0.006037936 0.004112927 18 1 -0.000035043 -0.001488111 -0.000149216 19 8 0.000221983 0.001786996 -0.001457240 20 8 0.000347990 -0.002025913 -0.000325847 21 6 0.001365684 0.000505210 -0.001707703 22 1 0.000257171 -0.001001120 0.000176622 23 1 -0.000400244 0.000301421 0.000101764 ------------------------------------------------------------------- Cartesian Forces: Max 0.009190255 RMS 0.002622702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013818827 RMS 0.001538651 Search for a local minimum. Step number 74 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 66 68 74 69 ITU= 0 0 0 0 -1 1 1 -1 1 1 1 -1 1 1 1 1 1 0 1 0 ITU= 1 0 -1 1 -1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 -1 1 0 0 -1 -1 1 1 ITU= 1 1 1 1 0 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00772919 RMS(Int)= 0.00001163 Iteration 2 RMS(Cart)= 0.00001256 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55555 -0.01382 0.00000 -0.05000 -0.04999 2.50556 R2 2.77331 -0.00154 0.00000 -0.00557 -0.00556 2.76775 R3 2.05380 -0.00048 0.00000 -0.00174 -0.00174 2.05206 R4 2.83995 -0.00087 0.00000 -0.00316 -0.00316 2.83679 R5 2.05522 -0.00118 0.00000 -0.00426 -0.00426 2.05096 R6 2.54075 -0.00476 0.00000 -0.01723 -0.01723 2.52352 R7 2.84433 -0.00282 0.00000 -0.01020 -0.01021 2.83412 R8 2.05296 -0.00032 0.00000 -0.00117 -0.00117 2.05179 R9 2.05904 -0.00016 0.00000 -0.00057 -0.00057 2.05847 R10 5.43861 0.00078 0.00000 0.00281 0.00281 5.44142 R11 5.39410 0.00038 0.00000 0.00138 0.00138 5.39548 R12 2.10095 -0.00040 0.00000 -0.00146 -0.00146 2.09948 R13 2.09199 -0.00012 0.00000 -0.00043 -0.00043 2.09156 R14 2.91648 -0.00207 0.00000 -0.00749 -0.00750 2.90898 R15 7.88084 -0.00074 0.00000 -0.00269 -0.00269 7.87815 R16 2.09232 -0.00013 0.00000 -0.00047 -0.00047 2.09184 R17 2.10077 -0.00025 0.00000 -0.00089 -0.00089 2.09988 R18 8.95227 0.00006 0.00000 0.00022 0.00022 8.95249 R19 2.01936 -0.00050 0.00000 -0.00181 -0.00181 2.01755 R20 2.55320 -0.00776 0.00000 -0.02807 -0.02806 2.52514 R21 2.65890 -0.00198 0.00000 -0.00716 -0.00716 2.65174 R22 2.02022 -0.00095 0.00000 -0.00345 -0.00345 2.01676 R23 2.65565 -0.00215 0.00000 -0.00778 -0.00778 2.64787 R24 2.75855 -0.00219 0.00000 -0.00792 -0.00793 2.75063 R25 2.75888 -0.00261 0.00000 -0.00943 -0.00944 2.74944 R26 2.07329 -0.00021 0.00000 -0.00074 -0.00074 2.07254 R27 2.07441 0.00002 0.00000 0.00007 0.00007 2.07448 A1 2.10342 0.00105 0.00000 0.00379 0.00380 2.10722 A2 2.16244 -0.00191 0.00000 -0.00693 -0.00694 2.15551 A3 2.01729 0.00087 0.00000 0.00314 0.00314 2.02042 A4 2.12302 0.00088 0.00000 0.00318 0.00319 2.12620 A5 2.14017 -0.00105 0.00000 -0.00381 -0.00382 2.13635 A6 2.01981 0.00017 0.00000 0.00063 0.00063 2.02044 A7 2.12411 -0.00078 0.00000 -0.00284 -0.00284 2.12127 A8 2.13828 0.00036 0.00000 0.00129 0.00129 2.13957 A9 2.02031 0.00042 0.00000 0.00152 0.00152 2.02183 A10 2.10498 0.00047 0.00000 0.00172 0.00173 2.10671 A11 2.02400 0.00051 0.00000 0.00186 0.00186 2.02586 A12 2.15396 -0.00098 0.00000 -0.00355 -0.00356 2.15040 A13 1.99665 -0.00026 0.00000 -0.00093 -0.00093 1.99571 A14 2.08670 -0.00030 0.00000 -0.00108 -0.00108 2.08561 A15 1.89745 -0.00007 0.00000 -0.00026 -0.00026 1.89720 A16 1.92227 0.00049 0.00000 0.00176 0.00176 1.92403 A17 1.97800 -0.00055 0.00000 -0.00199 -0.00200 1.97600 A18 1.85056 -0.00017 0.00000 -0.00061 -0.00061 1.84995 A19 1.89676 0.00052 0.00000 0.00188 0.00189 1.89865 A20 1.91418 -0.00019 0.00000 -0.00069 -0.00069 1.91349 A21 2.10759 -0.00017 0.00000 -0.00062 -0.00063 2.10696 A22 1.97646 -0.00105 0.00000 -0.00381 -0.00382 1.97263 A23 1.92365 0.00050 0.00000 0.00180 0.00180 1.92545 A24 1.88448 0.00013 0.00000 0.00046 0.00046 1.88494 A25 1.90632 0.00040 0.00000 0.00147 0.00147 1.90779 A26 1.91610 0.00021 0.00000 0.00076 0.00076 1.91686 A27 1.85270 -0.00013 0.00000 -0.00048 -0.00048 1.85221 A28 1.36852 -0.00057 0.00000 -0.00208 -0.00208 1.36644 A29 2.39070 -0.00001 0.00000 -0.00004 -0.00005 2.39066 A30 1.96337 -0.00062 0.00000 -0.00225 -0.00225 1.96112 A31 1.92905 0.00063 0.00000 0.00229 0.00229 1.93134 A32 1.85565 0.00019 0.00000 0.00067 0.00068 1.85632 A33 2.39926 -0.00040 0.00000 -0.00144 -0.00144 2.39782 A34 1.92797 0.00115 0.00000 0.00415 0.00416 1.93213 A35 1.95578 -0.00075 0.00000 -0.00271 -0.00271 1.95306 A36 1.73058 -0.00047 0.00000 -0.00169 -0.00170 1.72888 A37 1.85551 -0.00055 0.00000 -0.00201 -0.00201 1.85350 A38 1.85745 -0.00067 0.00000 -0.00241 -0.00241 1.85504 A39 1.85463 -0.00056 0.00000 -0.00204 -0.00205 1.85258 A40 1.90244 -0.00038 0.00000 -0.00138 -0.00138 1.90106 A41 1.88495 0.00048 0.00000 0.00174 0.00174 1.88669 A42 1.88328 0.00031 0.00000 0.00112 0.00112 1.88440 A43 1.89196 0.00007 0.00000 0.00024 0.00025 1.89221 A44 2.03833 0.00002 0.00000 0.00008 0.00008 2.03841 A45 0.87364 0.00004 0.00000 0.00013 0.00013 0.87377 A46 2.27436 0.00014 0.00000 0.00051 0.00051 2.27487 A47 1.71939 0.00003 0.00000 0.00012 0.00012 1.71951 D1 0.00543 0.00010 0.00000 0.00034 0.00035 0.00578 D2 3.12537 0.00011 0.00000 0.00038 0.00038 3.12575 D3 3.13754 0.00008 0.00000 0.00028 0.00029 3.13783 D4 -0.02571 0.00009 0.00000 0.00032 0.00032 -0.02539 D5 0.20787 0.00002 0.00000 0.00007 0.00007 0.20795 D6 -2.91102 -0.00033 0.00000 -0.00118 -0.00119 -2.91221 D7 -2.92499 0.00005 0.00000 0.00018 0.00018 -2.92481 D8 0.23930 -0.00030 0.00000 -0.00107 -0.00108 0.23822 D9 2.32062 0.00087 0.00000 0.00314 0.00314 2.32376 D10 -0.83003 0.00085 0.00000 0.00309 0.00309 -0.82694 D11 1.70228 0.00017 0.00000 0.00062 0.00062 1.70290 D12 -2.56033 0.00020 0.00000 0.00071 0.00071 -2.55962 D13 -0.40875 -0.00008 0.00000 -0.00029 -0.00029 -0.40904 D14 -1.41907 0.00018 0.00000 0.00064 0.00065 -1.41842 D15 0.60151 0.00020 0.00000 0.00073 0.00074 0.60224 D16 2.75309 -0.00007 0.00000 -0.00027 -0.00027 2.75282 D17 0.02869 0.00033 0.00000 0.00119 0.00119 0.02989 D18 -3.13734 0.00073 0.00000 0.00263 0.00262 -3.13472 D19 3.13539 0.00007 0.00000 0.00027 0.00027 3.13566 D20 -0.03065 0.00047 0.00000 0.00170 0.00170 -0.02895 D21 -0.43124 0.00016 0.00000 0.00057 0.00058 -0.43066 D22 -2.57252 0.00001 0.00000 0.00004 0.00005 -2.57247 D23 1.69415 -0.00017 0.00000 -0.00061 -0.00061 1.69354 D24 2.74303 0.00040 0.00000 0.00144 0.00144 2.74447 D25 0.60175 0.00025 0.00000 0.00091 0.00091 0.60266 D26 -1.41477 0.00007 0.00000 0.00026 0.00026 -1.41452 D27 0.50972 -0.00023 0.00000 -0.00084 -0.00084 0.50888 D28 -2.60847 -0.00061 0.00000 -0.00221 -0.00221 -2.61069 D29 0.71875 -0.00097 0.00000 -0.00350 -0.00350 0.71525 D30 -0.37716 -0.00089 0.00000 -0.00321 -0.00320 -0.38036 D31 -0.60553 0.00064 0.00000 0.00230 0.00230 -0.60323 D32 1.78047 0.00078 0.00000 0.00283 0.00283 1.78330 D33 -0.70098 0.00037 0.00000 0.00135 0.00136 -0.69962 D34 -2.76735 -0.00007 0.00000 -0.00025 -0.00025 -2.76760 D35 1.45928 -0.00002 0.00000 -0.00007 -0.00007 1.45921 D36 0.59243 -0.00037 0.00000 -0.00133 -0.00133 0.59110 D37 2.74329 -0.00016 0.00000 -0.00058 -0.00058 2.74271 D38 -1.51514 0.00003 0.00000 0.00011 0.00011 -1.51503 D39 -1.51898 -0.00028 0.00000 -0.00103 -0.00103 -1.52001 D40 0.63188 -0.00008 0.00000 -0.00028 -0.00028 0.63159 D41 2.65663 0.00011 0.00000 0.00041 0.00041 2.65704 D42 2.74846 -0.00027 0.00000 -0.00098 -0.00098 2.74749 D43 -1.38387 -0.00006 0.00000 -0.00023 -0.00023 -1.38409 D44 0.64089 0.00013 0.00000 0.00046 0.00046 0.64135 D45 -0.34593 0.00159 0.00000 0.00575 0.00576 -0.34017 D46 0.47187 0.00028 0.00000 0.00101 0.00100 0.47287 D47 -1.71005 0.00099 0.00000 0.00359 0.00359 -1.70646 D48 2.50830 0.00061 0.00000 0.00220 0.00220 2.51050 D49 0.73162 -0.00014 0.00000 -0.00052 -0.00052 0.73110 D50 1.17219 0.00110 0.00000 0.00397 0.00397 1.17616 D51 -1.95573 0.00121 0.00000 0.00437 0.00437 -1.95136 D52 -0.00449 0.00016 0.00000 0.00057 0.00057 -0.00392 D53 -3.12341 0.00000 0.00000 0.00000 0.00000 -3.12340 D54 3.12362 0.00004 0.00000 0.00014 0.00015 3.12376 D55 0.00470 -0.00012 0.00000 -0.00042 -0.00042 0.00428 D56 3.11784 -0.00021 0.00000 -0.00077 -0.00077 3.11707 D57 -0.01379 -0.00013 0.00000 -0.00047 -0.00047 -0.01426 D58 -1.21873 -0.00098 0.00000 -0.00355 -0.00354 -1.22227 D59 1.89994 -0.00080 0.00000 -0.00291 -0.00291 1.89703 D60 0.00644 0.00032 0.00000 0.00114 0.00114 0.00758 D61 -3.11862 0.00020 0.00000 0.00073 0.00073 -3.11788 D62 0.01711 0.00030 0.00000 0.00109 0.00109 0.01820 D63 2.04255 0.00018 0.00000 0.00064 0.00064 2.04319 D64 -2.00989 0.00028 0.00000 0.00100 0.00100 -2.00889 D65 -0.01447 -0.00037 0.00000 -0.00135 -0.00134 -0.01582 D66 -2.05278 0.00021 0.00000 0.00075 0.00075 -2.05204 D67 2.00779 -0.00007 0.00000 -0.00026 -0.00026 2.00754 D68 1.13798 -0.00050 0.00000 -0.00180 -0.00180 1.13618 D69 0.37728 -0.00049 0.00000 -0.00178 -0.00178 0.37550 D70 -0.86451 -0.00012 0.00000 -0.00043 -0.00042 -0.86494 D71 -1.62521 -0.00011 0.00000 -0.00040 -0.00040 -1.62561 D72 -2.99497 -0.00060 0.00000 -0.00216 -0.00216 -2.99713 D73 2.52751 -0.00059 0.00000 -0.00214 -0.00214 2.52537 Item Value Threshold Converged? Maximum Force 0.013819 0.000450 NO RMS Force 0.001539 0.000300 NO Maximum Displacement 0.030538 0.001800 NO RMS Displacement 0.007732 0.001200 NO Predicted change in Energy=-6.909641D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.010444 0.637274 1.270449 2 6 0 1.981709 1.371290 0.745251 3 6 0 1.735622 -1.382179 0.120779 4 6 0 0.812965 -0.752508 0.852547 5 1 0 0.324403 1.004368 2.027932 6 1 0 -0.125402 -1.214998 1.156082 7 6 0 2.912438 0.823495 -0.297420 8 1 0 2.549927 1.138359 -1.299301 9 1 0 3.919386 1.268624 -0.183685 10 6 0 3.019390 -0.711889 -0.268966 11 1 0 3.356748 -1.073712 -1.259231 12 1 0 3.802435 -1.021800 0.456000 13 1 0 1.623275 -2.413060 -0.201004 14 1 0 2.143412 2.407578 1.024313 15 6 0 -1.776140 -0.812537 -1.125639 16 1 0 -1.332007 -1.680809 -1.560046 17 6 0 -1.864179 0.488824 -1.415915 18 1 0 -1.524017 1.146925 -2.184135 19 8 0 -2.435947 -1.096608 0.079783 20 8 0 -2.583264 1.169898 -0.424755 21 6 0 -2.956161 0.172593 0.566800 22 1 0 -4.051175 0.119632 0.598166 23 1 0 -2.445150 0.411826 1.508463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325884 0.000000 3 C 2.434300 2.834099 0.000000 4 C 1.464628 2.426519 1.335389 0.000000 5 H 1.085905 2.127572 3.365171 2.169525 0.000000 6 H 2.175807 3.361188 2.136167 1.089295 2.426527 7 C 2.471937 1.501165 2.534716 2.866007 3.483949 8 H 3.037221 2.134788 3.005467 3.350054 4.005170 9 H 3.312862 2.151291 3.447939 3.848195 4.229063 10 C 2.868083 2.538710 1.499751 2.475429 3.935000 11 H 3.851220 3.447711 2.151193 3.321688 4.931427 12 H 3.348294 3.020859 2.124609 3.027656 4.321231 13 H 3.441696 3.917291 1.085763 2.126970 4.281826 14 H 2.116171 1.085319 3.917260 3.433037 2.506998 15 C 3.950727 4.731888 3.769685 3.258879 4.202195 16 H 4.344224 5.060673 3.510655 3.359055 4.777809 17 C 3.937264 4.498916 4.338277 3.722086 4.112877 18 H 4.314787 4.574031 4.725912 4.276770 4.602009 19 O 4.037529 5.103827 4.181532 3.357230 3.978557 20 O 4.009008 4.716827 5.046135 4.106278 3.807572 21 C 4.055244 5.084416 4.962769 3.891501 3.686307 22 H 5.132241 6.163114 5.997528 4.948252 4.687502 23 H 3.471110 4.593490 4.756361 3.521536 2.879476 6 7 8 9 10 6 H 0.000000 7 C 3.936572 0.000000 8 H 4.327191 1.111000 0.000000 9 H 4.931903 1.106806 1.771153 0.000000 10 C 3.489068 1.539367 2.169194 2.177085 0.000000 11 H 4.240174 2.172990 2.354957 2.638162 1.106956 12 H 3.994415 2.182854 3.052236 2.380950 1.111207 13 H 2.516924 3.485186 3.831124 4.339035 2.201758 14 H 4.276440 2.201749 2.678685 2.431164 3.488693 15 C 2.844848 5.034413 4.748791 6.136573 4.872487 16 H 3.008359 5.087345 4.804696 6.178240 4.641158 17 C 3.541401 4.917226 4.463164 5.964571 5.158144 18 H 4.323407 4.831815 4.168936 5.800624 5.269308 19 O 2.551676 5.695112 5.635236 6.786309 5.479994 20 O 3.771983 5.508081 5.207253 6.507866 5.912286 21 C 3.207157 5.967496 5.893390 7.002689 6.098198 22 H 4.183802 7.056161 6.943539 8.090816 7.171905 23 H 2.855163 5.668724 5.776001 6.641143 5.855184 11 12 13 14 15 11 H 0.000000 12 H 1.772949 0.000000 13 H 2.432823 2.667582 0.000000 14 H 4.336604 3.851749 5.001049 0.000000 15 C 5.141265 5.802231 3.869451 5.509476 0.000000 16 H 4.737455 5.555288 3.334199 5.955867 1.067642 17 C 5.451986 6.156019 4.696731 5.069233 1.336245 18 H 5.441374 6.328094 5.148956 5.033232 2.241310 19 O 5.945486 6.250164 4.276584 5.843115 1.403241 20 O 6.404208 6.808556 5.530156 5.096384 2.252273 21 C 6.688834 6.864217 5.314731 5.586603 2.286325 22 H 7.729897 7.937397 6.265188 6.617342 3.002702 23 H 6.597649 6.495790 5.239689 5.027159 2.980794 16 17 18 19 20 16 H 0.000000 17 C 2.238591 0.000000 18 H 2.902143 1.067225 0.000000 19 O 2.061313 2.253359 3.315174 0.000000 20 O 3.313768 1.401193 2.053764 2.326652 0.000000 21 C 3.255219 2.285516 3.250846 1.455569 1.454940 22 H 3.910670 2.995959 3.896543 2.087324 2.074653 23 H 3.877364 2.982523 3.876098 2.077639 2.081125 21 22 23 21 C 0.000000 22 H 1.096742 0.000000 23 H 1.097768 1.869047 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 1.152613 0.878479 1.005963 2 6 0 2.080663 1.452466 0.252816 3 6 0 1.761610 -1.363494 0.278988 4 6 0 0.909771 -0.563628 0.925401 5 1 0 0.536779 1.421832 1.716389 6 1 0 -0.002503 -0.922772 1.400094 7 6 0 2.914491 0.663476 -0.714512 8 1 0 2.469744 0.758463 -1.728168 9 1 0 3.930741 1.096143 -0.785595 10 6 0 3.012147 -0.829891 -0.354003 11 1 0 3.260672 -1.410414 -1.263167 12 1 0 3.852160 -0.992310 0.355067 13 1 0 1.614477 -2.436692 0.204968 14 1 0 2.273347 2.520196 0.280085 15 6 0 -1.839789 -0.991508 -0.770808 16 1 0 -1.440963 -1.945686 -1.036030 17 6 0 -1.942781 0.215331 -1.335151 18 1 0 -1.664892 0.678151 -2.255772 19 8 0 -2.395887 -0.984639 0.517521 20 8 0 -2.569182 1.117311 -0.464866 21 6 0 -2.863040 0.374035 0.750879 22 1 0 -3.951693 0.358084 0.882881 23 1 0 -2.271416 0.802027 1.570573 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0761443 0.5723669 0.5390406 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 349.5006820764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002835 -0.000694 -0.000334 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.570532288357E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9985 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 -0.015070168 -0.011269010 0.009114183 2 6 0.014355668 0.011771610 -0.007011366 3 6 0.003691291 -0.004726769 -0.003339620 4 6 -0.006895082 0.001737716 0.003655246 5 1 -0.000660187 0.002159130 0.000530912 6 1 -0.000205074 -0.001550645 -0.000310684 7 6 0.001467802 0.000155692 -0.001860425 8 1 -0.000466196 0.001451738 0.000138909 9 1 0.000285914 -0.000055927 -0.000031209 10 6 0.001729605 -0.000653047 -0.000734955 11 1 0.000506781 -0.000238872 0.000004569 12 1 0.000491709 0.000087489 0.000064209 13 1 0.000053466 -0.000650352 -0.000223982 14 1 0.000829915 0.001707687 -0.000070168 15 6 0.001761740 -0.011022475 0.000377338 16 1 0.000145239 -0.000534798 -0.000713144 17 6 0.000961907 0.010860620 -0.003373173 18 1 0.000519283 -0.000105144 -0.001531288 19 8 -0.000700330 -0.002529125 0.001727516 20 8 -0.001254228 0.003156689 0.000672271 21 6 -0.000788428 0.000837612 0.001908224 22 1 -0.000332668 -0.000874509 0.000494983 23 1 -0.000427959 0.000284689 0.000511654 ------------------------------------------------------------------- Cartesian Forces: Max 0.015070168 RMS 0.004262310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020908547 RMS 0.002301774 Search for a local minimum. Step number 75 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 66 68 75 69 ITU= 0 0 0 0 0 -1 1 1 -1 1 1 1 -1 1 1 1 1 1 0 1 ITU= 0 1 0 -1 1 -1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 0 -1 1 0 0 -1 -1 1 ITU= 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00753600 RMS(Int)= 0.00001285 Iteration 2 RMS(Cart)= 0.00001355 RMS(Int)= 0.00000508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50556 0.02091 0.00000 0.05000 0.05001 2.55557 R2 2.76775 0.00220 0.00000 0.00525 0.00527 2.77301 R3 2.05206 0.00090 0.00000 0.00215 0.00215 2.05421 R4 2.83679 0.00157 0.00000 0.00375 0.00374 2.84053 R5 2.05096 0.00174 0.00000 0.00415 0.00415 2.05511 R6 2.52352 0.00891 0.00000 0.02131 0.02131 2.54483 R7 2.83412 0.00404 0.00000 0.00967 0.00966 2.84378 R8 2.05179 0.00068 0.00000 0.00162 0.00162 2.05342 R9 2.05847 0.00033 0.00000 0.00079 0.00079 2.05926 R10 5.44142 -0.00043 0.00000 -0.00104 -0.00103 5.44039 R11 5.39548 0.00067 0.00000 0.00160 0.00160 5.39707 R12 2.09948 0.00058 0.00000 0.00139 0.00139 2.10087 R13 2.09156 0.00023 0.00000 0.00056 0.00056 2.09212 R14 2.90898 0.00321 0.00000 0.00769 0.00767 2.91665 R15 7.87815 0.00045 0.00000 0.00108 0.00108 7.87923 R16 2.09184 0.00014 0.00000 0.00033 0.00033 2.09217 R17 2.09988 0.00036 0.00000 0.00087 0.00087 2.10075 R18 8.95249 0.00024 0.00000 0.00057 0.00057 8.95306 R19 2.01755 0.00072 0.00000 0.00173 0.00173 2.01928 R20 2.52514 0.01112 0.00000 0.02660 0.02661 2.55174 R21 2.65174 0.00298 0.00000 0.00712 0.00713 2.65887 R22 2.01676 0.00142 0.00000 0.00339 0.00339 2.02016 R23 2.64787 0.00309 0.00000 0.00740 0.00741 2.65528 R24 2.75063 0.00322 0.00000 0.00769 0.00768 2.75831 R25 2.74944 0.00383 0.00000 0.00915 0.00915 2.75859 R26 2.07254 0.00039 0.00000 0.00093 0.00093 2.07347 R27 2.07448 -0.00007 0.00000 -0.00016 -0.00016 2.07432 A1 2.10722 -0.00167 0.00000 -0.00399 -0.00398 2.10324 A2 2.15551 0.00058 0.00000 0.00139 0.00137 2.15688 A3 2.02042 0.00109 0.00000 0.00261 0.00260 2.02303 A4 2.12620 -0.00106 0.00000 -0.00253 -0.00253 2.12368 A5 2.13635 0.00132 0.00000 0.00316 0.00316 2.13951 A6 2.02044 -0.00026 0.00000 -0.00063 -0.00063 2.01981 A7 2.12127 0.00127 0.00000 0.00303 0.00303 2.12429 A8 2.13957 -0.00052 0.00000 -0.00124 -0.00124 2.13834 A9 2.02183 -0.00074 0.00000 -0.00177 -0.00176 2.02007 A10 2.10671 -0.00099 0.00000 -0.00236 -0.00234 2.10437 A11 2.02586 0.00046 0.00000 0.00109 0.00109 2.02696 A12 2.15040 0.00053 0.00000 0.00126 0.00125 2.15165 A13 1.99571 -0.00137 0.00000 -0.00328 -0.00328 1.99243 A14 2.08561 -0.00134 0.00000 -0.00320 -0.00320 2.08242 A15 1.89720 -0.00071 0.00000 -0.00170 -0.00170 1.89550 A16 1.92403 -0.00051 0.00000 -0.00122 -0.00121 1.92282 A17 1.97600 0.00088 0.00000 0.00211 0.00209 1.97809 A18 1.84995 0.00014 0.00000 0.00034 0.00034 1.85029 A19 1.89865 0.00037 0.00000 0.00088 0.00089 1.89954 A20 1.91349 -0.00021 0.00000 -0.00051 -0.00051 1.91298 A21 2.10696 0.00044 0.00000 0.00104 0.00103 2.10799 A22 1.97263 0.00155 0.00000 0.00370 0.00369 1.97632 A23 1.92545 -0.00059 0.00000 -0.00142 -0.00142 1.92403 A24 1.88494 0.00001 0.00000 0.00002 0.00002 1.88496 A25 1.90779 -0.00058 0.00000 -0.00139 -0.00138 1.90642 A26 1.91686 -0.00053 0.00000 -0.00128 -0.00128 1.91558 A27 1.85221 0.00006 0.00000 0.00015 0.00015 1.85236 A28 1.36644 0.00076 0.00000 0.00182 0.00182 1.36826 A29 2.39066 -0.00004 0.00000 -0.00009 -0.00009 2.39057 A30 1.96112 0.00104 0.00000 0.00249 0.00248 1.96360 A31 1.93134 -0.00100 0.00000 -0.00240 -0.00240 1.92895 A32 1.85632 -0.00012 0.00000 -0.00029 -0.00029 1.85603 A33 2.39782 -0.00062 0.00000 -0.00147 -0.00147 2.39634 A34 1.93213 -0.00147 0.00000 -0.00353 -0.00352 1.92862 A35 1.95306 0.00210 0.00000 0.00502 0.00501 1.95808 A36 1.72888 0.00066 0.00000 0.00158 0.00158 1.73046 A37 1.85350 0.00077 0.00000 0.00183 0.00183 1.85532 A38 1.85504 0.00081 0.00000 0.00195 0.00194 1.85698 A39 1.85258 0.00090 0.00000 0.00216 0.00215 1.85474 A40 1.90106 -0.00044 0.00000 -0.00106 -0.00106 1.90000 A41 1.88669 0.00027 0.00000 0.00064 0.00065 1.88734 A42 1.88440 0.00033 0.00000 0.00078 0.00078 1.88517 A43 1.89221 -0.00054 0.00000 -0.00130 -0.00130 1.89092 A44 2.03841 -0.00038 0.00000 -0.00091 -0.00091 2.03750 A45 0.87377 0.00111 0.00000 0.00266 0.00267 0.87643 A46 2.27487 -0.00033 0.00000 -0.00079 -0.00078 2.27408 A47 1.71951 -0.00079 0.00000 -0.00189 -0.00189 1.71762 D1 0.00578 0.00005 0.00000 0.00012 0.00012 0.00589 D2 3.12575 0.00005 0.00000 0.00011 0.00011 3.12586 D3 3.13783 0.00005 0.00000 0.00012 0.00012 3.13795 D4 -0.02539 0.00005 0.00000 0.00011 0.00011 -0.02527 D5 0.20795 -0.00008 0.00000 -0.00018 -0.00018 0.20777 D6 -2.91221 -0.00001 0.00000 -0.00003 -0.00003 -2.91224 D7 -2.92481 -0.00007 0.00000 -0.00018 -0.00018 -2.92499 D8 0.23822 -0.00001 0.00000 -0.00003 -0.00003 0.23819 D9 2.32376 0.00024 0.00000 0.00058 0.00057 2.32433 D10 -0.82694 0.00023 0.00000 0.00054 0.00054 -0.82640 D11 1.70290 0.00043 0.00000 0.00102 0.00101 1.70391 D12 -2.55962 -0.00009 0.00000 -0.00021 -0.00021 -2.55983 D13 -0.40904 -0.00012 0.00000 -0.00028 -0.00028 -0.40932 D14 -1.41842 0.00041 0.00000 0.00098 0.00097 -1.41745 D15 0.60224 -0.00011 0.00000 -0.00026 -0.00025 0.60199 D16 2.75282 -0.00013 0.00000 -0.00032 -0.00032 2.75250 D17 0.02989 -0.00066 0.00000 -0.00158 -0.00158 0.02831 D18 -3.13472 -0.00073 0.00000 -0.00175 -0.00175 -3.13647 D19 3.13566 -0.00032 0.00000 -0.00077 -0.00077 3.13489 D20 -0.02895 -0.00039 0.00000 -0.00094 -0.00094 -0.02989 D21 -0.43066 -0.00006 0.00000 -0.00014 -0.00014 -0.43080 D22 -2.57247 0.00003 0.00000 0.00007 0.00007 -2.57239 D23 1.69354 0.00027 0.00000 0.00064 0.00064 1.69418 D24 2.74447 -0.00038 0.00000 -0.00090 -0.00090 2.74357 D25 0.60266 -0.00029 0.00000 -0.00069 -0.00069 0.60197 D26 -1.41452 -0.00005 0.00000 -0.00012 -0.00012 -1.41463 D27 0.50888 -0.00001 0.00000 -0.00003 -0.00003 0.50885 D28 -2.61069 0.00007 0.00000 0.00017 0.00018 -2.61051 D29 0.71525 -0.00046 0.00000 -0.00110 -0.00110 0.71415 D30 -0.38036 -0.00096 0.00000 -0.00229 -0.00228 -0.38264 D31 -0.60323 0.00004 0.00000 0.00009 0.00009 -0.60314 D32 1.78330 -0.00035 0.00000 -0.00084 -0.00084 1.78246 D33 -0.69962 -0.00145 0.00000 -0.00346 -0.00345 -0.70307 D34 -2.76760 -0.00057 0.00000 -0.00136 -0.00135 -2.76895 D35 1.45921 -0.00058 0.00000 -0.00138 -0.00138 1.45783 D36 0.59110 0.00055 0.00000 0.00131 0.00130 0.59241 D37 2.74271 0.00043 0.00000 0.00103 0.00103 2.74374 D38 -1.51503 -0.00012 0.00000 -0.00030 -0.00030 -1.51533 D39 -1.52001 0.00061 0.00000 0.00146 0.00146 -1.51855 D40 0.63159 0.00050 0.00000 0.00119 0.00119 0.63278 D41 2.65704 -0.00006 0.00000 -0.00014 -0.00014 2.65690 D42 2.74749 0.00035 0.00000 0.00084 0.00084 2.74833 D43 -1.38409 0.00024 0.00000 0.00057 0.00057 -1.38353 D44 0.64135 -0.00032 0.00000 -0.00076 -0.00076 0.64059 D45 -0.34017 -0.00054 0.00000 -0.00128 -0.00127 -0.34144 D46 0.47287 0.00027 0.00000 0.00065 0.00064 0.47352 D47 -1.70646 -0.00088 0.00000 -0.00210 -0.00210 -1.70856 D48 2.51050 0.00001 0.00000 0.00004 0.00003 2.51053 D49 0.73110 -0.00075 0.00000 -0.00179 -0.00180 0.72930 D50 1.17616 -0.00097 0.00000 -0.00232 -0.00231 1.17385 D51 -1.95136 -0.00104 0.00000 -0.00248 -0.00247 -1.95383 D52 -0.00392 0.00018 0.00000 0.00042 0.00042 -0.00350 D53 -3.12340 -0.00038 0.00000 -0.00090 -0.00090 -3.12430 D54 3.12376 0.00025 0.00000 0.00061 0.00061 3.12437 D55 0.00428 -0.00030 0.00000 -0.00071 -0.00071 0.00357 D56 3.11707 0.00043 0.00000 0.00103 0.00103 3.11810 D57 -0.01426 0.00038 0.00000 0.00091 0.00091 -0.01335 D58 -1.22227 0.00062 0.00000 0.00148 0.00148 -1.22079 D59 1.89703 0.00114 0.00000 0.00273 0.00274 1.89977 D60 0.00758 0.00008 0.00000 0.00020 0.00020 0.00778 D61 -3.11788 -0.00029 0.00000 -0.00070 -0.00071 -3.11859 D62 0.01820 -0.00029 0.00000 -0.00070 -0.00070 0.01749 D63 2.04319 0.00034 0.00000 0.00082 0.00081 2.04400 D64 -2.00889 -0.00025 0.00000 -0.00060 -0.00061 -2.00949 D65 -0.01582 0.00013 0.00000 0.00032 0.00032 -0.01550 D66 -2.05204 0.00003 0.00000 0.00007 0.00007 -2.05197 D67 2.00754 0.00064 0.00000 0.00154 0.00154 2.00908 D68 1.13618 0.00066 0.00000 0.00159 0.00159 1.13777 D69 0.37550 -0.00035 0.00000 -0.00085 -0.00085 0.37466 D70 -0.86494 -0.00026 0.00000 -0.00061 -0.00061 -0.86554 D71 -1.62561 -0.00127 0.00000 -0.00304 -0.00304 -1.62865 D72 -2.99713 0.00002 0.00000 0.00005 0.00005 -2.99709 D73 2.52537 -0.00100 0.00000 -0.00238 -0.00238 2.52299 Item Value Threshold Converged? Maximum Force 0.020909 0.000450 NO RMS Force 0.002302 0.000300 NO Maximum Displacement 0.027707 0.001800 NO RMS Displacement 0.007536 0.001200 NO Predicted change in Energy=-4.444704D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.999327 0.635877 1.279476 2 6 0 1.991096 1.381728 0.741938 3 6 0 1.736069 -1.387209 0.121334 4 6 0 0.802954 -0.756364 0.859466 5 1 0 0.313109 1.004603 2.037634 6 1 0 -0.135186 -1.221154 1.161681 7 6 0 2.919358 0.826415 -0.301807 8 1 0 2.555453 1.141577 -1.303905 9 1 0 3.927957 1.269032 -0.190037 10 6 0 3.023119 -0.713210 -0.270886 11 1 0 3.359044 -1.076005 -1.261477 12 1 0 3.807520 -1.022457 0.453606 13 1 0 1.626121 -2.418886 -0.201621 14 1 0 2.158074 2.420367 1.017687 15 6 0 -1.774444 -0.818304 -1.126911 16 1 0 -1.329534 -1.686632 -1.562661 17 6 0 -1.862337 0.497366 -1.417880 18 1 0 -1.519558 1.156633 -2.186433 19 8 0 -2.439248 -1.101949 0.080260 20 8 0 -2.586446 1.174314 -0.422014 21 6 0 -2.962104 0.170251 0.568795 22 1 0 -4.057591 0.115753 0.598109 23 1 0 -2.454042 0.408841 1.512118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352349 0.000000 3 C 2.444783 2.849070 0.000000 4 C 1.467415 2.448863 1.346666 0.000000 5 H 1.087040 2.153298 3.379022 2.174634 0.000000 6 H 2.179348 3.387071 2.147439 1.089711 2.433568 7 C 2.494650 1.503146 2.545457 2.886678 3.506746 8 H 3.057959 2.135800 3.016198 3.369511 4.026506 9 H 3.337249 2.152373 3.457881 3.869022 4.254359 10 C 2.884336 2.545516 1.504862 2.491724 3.952759 11 H 3.867201 3.453318 2.154776 3.336789 4.948816 12 H 3.364235 3.026984 2.129403 3.043508 4.339242 13 H 3.452260 3.932960 1.086621 2.137168 4.296341 14 H 2.143743 1.087516 3.934358 3.457312 2.539405 15 C 3.949575 4.744684 3.769014 3.254614 4.206568 16 H 4.346883 5.074701 3.510472 3.358512 4.785724 17 C 3.934976 4.505092 4.343884 3.723160 4.114661 18 H 4.316074 4.577195 4.732444 4.281486 4.607009 19 O 4.035091 5.121954 4.185252 3.352382 3.980496 20 O 4.005341 4.727758 5.053787 4.105819 3.806061 21 C 4.051520 5.102141 4.969782 3.888286 3.685194 22 H 5.129055 6.181423 6.004391 4.945078 4.686716 23 H 3.468634 4.615077 4.766247 3.520182 2.878928 6 7 8 9 10 6 H 0.000000 7 C 3.957850 0.000000 8 H 4.347545 1.111734 0.000000 9 H 4.953514 1.107102 1.772206 0.000000 10 C 3.505017 1.543427 2.173953 2.180494 0.000000 11 H 4.254692 2.175659 2.359073 2.640235 1.107129 12 H 4.010708 2.185819 3.056068 2.383212 1.111668 13 H 2.528905 3.494921 3.841299 4.347335 2.205840 14 H 4.305862 2.204836 2.680112 2.432418 3.496860 15 C 2.843784 5.041594 4.756098 6.144272 4.874467 16 H 3.010844 5.094923 4.812364 6.185569 4.643471 17 C 3.548309 4.921229 4.465968 5.969135 5.162245 18 H 4.333616 4.833718 4.169508 5.802900 5.272717 19 O 2.548016 5.707821 5.647686 6.799700 5.487429 20 O 3.775584 5.518094 5.217081 6.519221 5.920541 21 C 3.206086 5.981646 5.907107 7.018268 6.108065 22 H 4.182128 7.070552 6.957178 8.106800 7.181837 23 H 2.856008 5.686661 5.793265 6.660869 5.868338 11 12 13 14 15 11 H 0.000000 12 H 1.773557 0.000000 13 H 2.435085 2.671673 0.000000 14 H 4.342987 3.859002 5.018771 0.000000 15 C 5.141713 5.805000 3.870642 5.527476 0.000000 16 H 4.737757 5.558397 3.335345 5.974032 1.068559 17 C 5.455527 6.161136 4.706714 5.078743 1.350325 18 H 5.444352 6.332139 5.159371 5.038689 2.255644 19 O 5.951564 6.258420 4.282641 5.866929 1.407011 20 O 6.412292 6.817280 5.541244 5.112325 2.264233 21 C 6.697757 6.874854 5.324376 5.610771 2.294165 22 H 7.738528 7.948356 6.274436 6.642424 3.010136 23 H 6.609808 6.509702 5.251731 5.055919 2.988680 16 17 18 19 20 16 H 0.000000 17 C 2.252708 0.000000 18 H 2.917080 1.069020 0.000000 19 O 2.067005 2.266067 3.329402 0.000000 20 O 3.326548 1.405112 2.061974 2.335662 0.000000 21 C 3.264415 2.294203 3.262694 1.459635 1.459782 22 H 3.919160 3.004827 3.908801 2.090454 2.079777 23 H 3.887132 2.990458 3.887382 2.081567 2.084310 21 22 23 21 C 0.000000 22 H 1.097234 0.000000 23 H 1.097684 1.868872 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 1.141967 0.872649 1.022076 2 6 0 2.090704 1.459163 0.257389 3 6 0 1.761873 -1.370818 0.274058 4 6 0 0.899603 -0.571739 0.930923 5 1 0 0.525288 1.413699 1.735259 6 1 0 -0.013334 -0.935919 1.401443 7 6 0 2.922908 0.668177 -0.712778 8 1 0 2.478132 0.769701 -1.726593 9 1 0 3.940871 1.097962 -0.781420 10 6 0 3.016532 -0.830892 -0.357542 11 1 0 3.264580 -1.407017 -1.269840 12 1 0 3.856863 -0.997372 0.350931 13 1 0 1.616726 -2.444589 0.192235 14 1 0 2.288740 2.528081 0.287169 15 6 0 -1.836915 -0.992319 -0.779952 16 1 0 -1.437431 -1.945401 -1.051734 17 6 0 -1.938513 0.231744 -1.340955 18 1 0 -1.656648 0.700979 -2.259201 19 8 0 -2.399541 -0.992056 0.509673 20 8 0 -2.570372 1.125832 -0.460216 21 6 0 -2.868979 0.368689 0.751614 22 1 0 -3.958469 0.350426 0.880458 23 1 0 -2.281084 0.791333 1.576637 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0585349 0.5707540 0.5373531 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 348.7696398182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003105 0.000681 0.000178 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573531083891E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9984 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 0.009184217 0.003737466 -0.005425552 2 6 -0.008814006 -0.007363543 0.005104870 3 6 -0.003206978 0.003562892 0.003309419 4 6 0.004817669 0.000234663 -0.003331899 5 1 0.001297916 0.002206204 -0.001169084 6 1 0.000849630 -0.001396714 -0.000737782 7 6 -0.001238119 -0.001647814 0.000424073 8 1 -0.000311142 0.001050569 0.000601903 9 1 -0.000010330 -0.000329872 -0.000017634 10 6 -0.001852704 0.000331877 0.000700264 11 1 0.000209528 -0.000107647 0.000310775 12 1 -0.000094339 0.000242701 -0.000145608 13 1 -0.000069025 0.000498933 0.000290509 14 1 -0.000634684 -0.001092623 0.000012685 15 6 -0.001332511 0.006331454 -0.000167230 16 1 -0.000379770 0.000728415 -0.000214054 17 6 -0.000017167 -0.005304314 0.003538871 18 1 -0.000101245 -0.001261422 -0.000066017 19 8 0.000333979 0.001663441 -0.001300235 20 8 0.000315439 -0.001874840 -0.000378339 21 6 0.001113156 0.000439479 -0.001571010 22 1 0.000253665 -0.000787750 0.000126151 23 1 -0.000313181 0.000138445 0.000104924 ------------------------------------------------------------------- Cartesian Forces: Max 0.009184217 RMS 0.002624851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013700735 RMS 0.001551351 Search for a local minimum. Step number 76 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 66 68 76 69 ITU= 0 0 0 0 0 0 -1 1 1 -1 1 1 1 -1 1 1 1 1 1 0 ITU= 1 0 1 0 -1 1 -1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 0 0 0 0 0 0 0 0 0 1 0 -1 1 0 0 -1 -1 ITU= 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00795653 RMS(Int)= 0.00001304 Iteration 2 RMS(Cart)= 0.00001364 RMS(Int)= 0.00000568 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55557 -0.01370 0.00000 -0.05000 -0.04999 2.50558 R2 2.77301 -0.00177 0.00000 -0.00645 -0.00643 2.76658 R3 2.05421 -0.00057 0.00000 -0.00207 -0.00206 2.05214 R4 2.84053 -0.00136 0.00000 -0.00497 -0.00498 2.83556 R5 2.05511 -0.00114 0.00000 -0.00415 -0.00415 2.05096 R6 2.54483 -0.00719 0.00000 -0.02624 -0.02624 2.51859 R7 2.84378 -0.00263 0.00000 -0.00958 -0.00960 2.83418 R8 2.05342 -0.00055 0.00000 -0.00202 -0.00202 2.05140 R9 2.05926 -0.00019 0.00000 -0.00071 -0.00071 2.05855 R10 5.44039 0.00067 0.00000 0.00243 0.00243 5.44282 R11 5.39707 0.00044 0.00000 0.00160 0.00160 5.39867 R12 2.10087 -0.00035 0.00000 -0.00127 -0.00127 2.09960 R13 2.09212 -0.00014 0.00000 -0.00052 -0.00052 2.09160 R14 2.91665 -0.00230 0.00000 -0.00839 -0.00840 2.90826 R15 7.87923 -0.00063 0.00000 -0.00230 -0.00230 7.87693 R16 2.09217 -0.00002 0.00000 -0.00009 -0.00009 2.09208 R17 2.10075 -0.00023 0.00000 -0.00084 -0.00084 2.09991 R18 8.95306 -0.00010 0.00000 -0.00036 -0.00035 8.95271 R19 2.01928 -0.00056 0.00000 -0.00206 -0.00206 2.01723 R20 2.55174 -0.00681 0.00000 -0.02484 -0.02484 2.52691 R21 2.65887 -0.00199 0.00000 -0.00727 -0.00727 2.65160 R22 2.02016 -0.00090 0.00000 -0.00328 -0.00328 2.01687 R23 2.65528 -0.00201 0.00000 -0.00733 -0.00733 2.64795 R24 2.75831 -0.00210 0.00000 -0.00766 -0.00767 2.75064 R25 2.75859 -0.00233 0.00000 -0.00852 -0.00852 2.75007 R26 2.07347 -0.00021 0.00000 -0.00077 -0.00077 2.07270 R27 2.07432 0.00003 0.00000 0.00010 0.00010 2.07442 A1 2.10324 0.00111 0.00000 0.00405 0.00407 2.10731 A2 2.15688 -0.00173 0.00000 -0.00632 -0.00634 2.15054 A3 2.02303 0.00062 0.00000 0.00228 0.00227 2.02530 A4 2.12368 0.00066 0.00000 0.00239 0.00239 2.12607 A5 2.13951 -0.00089 0.00000 -0.00323 -0.00323 2.13628 A6 2.01981 0.00023 0.00000 0.00084 0.00084 2.02065 A7 2.12429 -0.00056 0.00000 -0.00206 -0.00206 2.12224 A8 2.13834 0.00011 0.00000 0.00042 0.00042 2.13875 A9 2.02007 0.00044 0.00000 0.00161 0.00161 2.02168 A10 2.10437 0.00062 0.00000 0.00228 0.00229 2.10666 A11 2.02696 0.00040 0.00000 0.00145 0.00145 2.02840 A12 2.15165 -0.00101 0.00000 -0.00370 -0.00371 2.14793 A13 1.99243 0.00002 0.00000 0.00009 0.00009 1.99253 A14 2.08242 -0.00011 0.00000 -0.00039 -0.00038 2.08203 A15 1.89550 0.00006 0.00000 0.00021 0.00021 1.89571 A16 1.92282 0.00048 0.00000 0.00175 0.00176 1.92458 A17 1.97809 -0.00076 0.00000 -0.00276 -0.00278 1.97532 A18 1.85029 -0.00019 0.00000 -0.00070 -0.00070 1.84959 A19 1.89954 0.00051 0.00000 0.00185 0.00186 1.90140 A20 1.91298 -0.00006 0.00000 -0.00021 -0.00021 1.91277 A21 2.10799 -0.00012 0.00000 -0.00045 -0.00046 2.10753 A22 1.97632 -0.00108 0.00000 -0.00396 -0.00397 1.97235 A23 1.92403 0.00062 0.00000 0.00228 0.00228 1.92632 A24 1.88496 0.00013 0.00000 0.00048 0.00048 1.88545 A25 1.90642 0.00033 0.00000 0.00122 0.00123 1.90765 A26 1.91558 0.00021 0.00000 0.00077 0.00077 1.91635 A27 1.85236 -0.00016 0.00000 -0.00059 -0.00060 1.85177 A28 1.36826 -0.00044 0.00000 -0.00159 -0.00159 1.36666 A29 2.39057 0.00005 0.00000 0.00019 0.00019 2.39076 A30 1.96360 -0.00068 0.00000 -0.00248 -0.00249 1.96112 A31 1.92895 0.00063 0.00000 0.00229 0.00230 1.93124 A32 1.85603 -0.00001 0.00000 -0.00003 -0.00003 1.85600 A33 2.39634 -0.00026 0.00000 -0.00095 -0.00096 2.39539 A34 1.92862 0.00095 0.00000 0.00348 0.00349 1.93211 A35 1.95808 -0.00069 0.00000 -0.00252 -0.00253 1.95555 A36 1.73046 -0.00055 0.00000 -0.00200 -0.00201 1.72845 A37 1.85532 -0.00052 0.00000 -0.00189 -0.00189 1.85343 A38 1.85698 -0.00063 0.00000 -0.00231 -0.00232 1.85467 A39 1.85474 -0.00044 0.00000 -0.00160 -0.00160 1.85313 A40 1.90000 -0.00032 0.00000 -0.00116 -0.00116 1.89884 A41 1.88734 0.00032 0.00000 0.00115 0.00115 1.88848 A42 1.88517 0.00024 0.00000 0.00087 0.00087 1.88605 A43 1.89092 0.00007 0.00000 0.00027 0.00028 1.89119 A44 2.03750 0.00007 0.00000 0.00026 0.00026 2.03776 A45 0.87643 -0.00015 0.00000 -0.00056 -0.00056 0.87588 A46 2.27408 0.00019 0.00000 0.00070 0.00070 2.27478 A47 1.71762 0.00023 0.00000 0.00086 0.00086 1.71848 D1 0.00589 0.00014 0.00000 0.00051 0.00051 0.00640 D2 3.12586 0.00010 0.00000 0.00038 0.00038 3.12624 D3 3.13795 0.00013 0.00000 0.00048 0.00049 3.13843 D4 -0.02527 0.00010 0.00000 0.00035 0.00035 -0.02492 D5 0.20777 0.00008 0.00000 0.00028 0.00028 0.20805 D6 -2.91224 -0.00028 0.00000 -0.00104 -0.00104 -2.91327 D7 -2.92499 0.00010 0.00000 0.00035 0.00035 -2.92464 D8 0.23819 -0.00027 0.00000 -0.00097 -0.00097 0.23722 D9 2.32433 0.00070 0.00000 0.00256 0.00256 2.32689 D10 -0.82640 0.00070 0.00000 0.00254 0.00255 -0.82386 D11 1.70391 0.00010 0.00000 0.00038 0.00038 1.70429 D12 -2.55983 0.00017 0.00000 0.00063 0.00063 -2.55920 D13 -0.40932 -0.00009 0.00000 -0.00032 -0.00032 -0.40964 D14 -1.41745 0.00015 0.00000 0.00055 0.00055 -1.41690 D15 0.60199 0.00022 0.00000 0.00080 0.00081 0.60280 D16 2.75250 -0.00004 0.00000 -0.00014 -0.00014 2.75236 D17 0.02831 0.00029 0.00000 0.00105 0.00106 0.02936 D18 -3.13647 0.00070 0.00000 0.00255 0.00255 -3.13392 D19 3.13489 0.00003 0.00000 0.00010 0.00010 3.13499 D20 -0.02989 0.00043 0.00000 0.00159 0.00159 -0.02830 D21 -0.43080 0.00011 0.00000 0.00040 0.00040 -0.43040 D22 -2.57239 -0.00002 0.00000 -0.00007 -0.00006 -2.57246 D23 1.69418 -0.00023 0.00000 -0.00085 -0.00085 1.69333 D24 2.74357 0.00036 0.00000 0.00132 0.00132 2.74488 D25 0.60197 0.00023 0.00000 0.00085 0.00085 0.60283 D26 -1.41463 0.00002 0.00000 0.00007 0.00007 -1.41457 D27 0.50885 -0.00025 0.00000 -0.00092 -0.00092 0.50793 D28 -2.61051 -0.00065 0.00000 -0.00237 -0.00236 -2.61287 D29 0.71415 -0.00079 0.00000 -0.00290 -0.00290 0.71125 D30 -0.38264 -0.00077 0.00000 -0.00280 -0.00279 -0.38543 D31 -0.60314 0.00060 0.00000 0.00217 0.00217 -0.60097 D32 1.78246 0.00073 0.00000 0.00266 0.00266 1.78512 D33 -0.70307 0.00045 0.00000 0.00165 0.00167 -0.70140 D34 -2.76895 -0.00004 0.00000 -0.00013 -0.00012 -2.76908 D35 1.45783 -0.00012 0.00000 -0.00044 -0.00044 1.45739 D36 0.59241 -0.00037 0.00000 -0.00135 -0.00135 0.59105 D37 2.74374 -0.00007 0.00000 -0.00026 -0.00027 2.74347 D38 -1.51533 0.00004 0.00000 0.00015 0.00015 -1.51518 D39 -1.51855 -0.00031 0.00000 -0.00112 -0.00112 -1.51967 D40 0.63278 -0.00001 0.00000 -0.00003 -0.00003 0.63275 D41 2.65690 0.00011 0.00000 0.00039 0.00039 2.65729 D42 2.74833 -0.00033 0.00000 -0.00120 -0.00120 2.74712 D43 -1.38353 -0.00003 0.00000 -0.00011 -0.00012 -1.38364 D44 0.64059 0.00008 0.00000 0.00030 0.00030 0.64089 D45 -0.34144 0.00132 0.00000 0.00483 0.00484 -0.33660 D46 0.47352 0.00007 0.00000 0.00026 0.00025 0.47377 D47 -1.70856 0.00079 0.00000 0.00287 0.00287 -1.70569 D48 2.51053 0.00045 0.00000 0.00165 0.00165 2.51218 D49 0.72930 -0.00022 0.00000 -0.00079 -0.00079 0.72851 D50 1.17385 0.00110 0.00000 0.00400 0.00400 1.17785 D51 -1.95383 0.00124 0.00000 0.00453 0.00453 -1.94930 D52 -0.00350 0.00012 0.00000 0.00044 0.00044 -0.00306 D53 -3.12430 0.00002 0.00000 0.00007 0.00007 -3.12423 D54 3.12437 -0.00003 0.00000 -0.00012 -0.00011 3.12426 D55 0.00357 -0.00013 0.00000 -0.00048 -0.00048 0.00309 D56 3.11810 -0.00020 0.00000 -0.00075 -0.00075 3.11735 D57 -0.01335 -0.00010 0.00000 -0.00035 -0.00035 -0.01371 D58 -1.22079 -0.00095 0.00000 -0.00348 -0.00348 -1.22427 D59 1.89977 -0.00084 0.00000 -0.00306 -0.00306 1.89672 D60 0.00778 0.00030 0.00000 0.00111 0.00111 0.00889 D61 -3.11859 0.00023 0.00000 0.00084 0.00084 -3.11775 D62 0.01749 0.00026 0.00000 0.00097 0.00097 0.01846 D63 2.04400 0.00016 0.00000 0.00058 0.00058 2.04458 D64 -2.00949 0.00025 0.00000 0.00091 0.00090 -2.00859 D65 -0.01550 -0.00034 0.00000 -0.00125 -0.00125 -0.01675 D66 -2.05197 0.00013 0.00000 0.00049 0.00049 -2.05148 D67 2.00908 -0.00016 0.00000 -0.00060 -0.00060 2.00848 D68 1.13777 -0.00040 0.00000 -0.00146 -0.00147 1.13630 D69 0.37466 -0.00030 0.00000 -0.00109 -0.00109 0.37356 D70 -0.86554 -0.00009 0.00000 -0.00032 -0.00032 -0.86587 D71 -1.62865 0.00001 0.00000 0.00005 0.00005 -1.62860 D72 -2.99709 -0.00052 0.00000 -0.00188 -0.00189 -2.99897 D73 2.52299 -0.00041 0.00000 -0.00151 -0.00151 2.52148 Item Value Threshold Converged? Maximum Force 0.013701 0.000450 NO RMS Force 0.001551 0.000300 NO Maximum Displacement 0.028611 0.001800 NO RMS Displacement 0.007959 0.001200 NO Predicted change in Energy=-7.151017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.010109 0.636487 1.269486 2 6 0 1.981401 1.370529 0.744343 3 6 0 1.734480 -1.381569 0.122803 4 6 0 0.813140 -0.752959 0.852384 5 1 0 0.326144 1.008531 2.026493 6 1 0 -0.124082 -1.218172 1.155441 7 6 0 2.911687 0.822821 -0.297826 8 1 0 2.548745 1.139671 -1.298993 9 1 0 3.919000 1.267232 -0.184319 10 6 0 3.018453 -0.712163 -0.267917 11 1 0 3.356408 -1.074808 -1.257818 12 1 0 3.801804 -1.020919 0.457240 13 1 0 1.622014 -2.412664 -0.197541 14 1 0 2.142934 2.406850 1.023384 15 6 0 -1.776179 -0.811453 -1.127346 16 1 0 -1.332539 -1.679037 -1.563206 17 6 0 -1.864477 0.491236 -1.415893 18 1 0 -1.524280 1.148359 -2.185017 19 8 0 -2.434593 -1.096994 0.078404 20 8 0 -2.583670 1.170720 -0.423662 21 6 0 -2.954661 0.171576 0.567244 22 1 0 -4.049556 0.115491 0.600213 23 1 0 -2.443572 0.411818 1.508571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325896 0.000000 3 C 2.431490 2.832195 0.000000 4 C 1.464012 2.426048 1.332781 0.000000 5 H 1.085948 2.124811 3.364524 2.172221 0.000000 6 H 2.176960 3.362057 2.132438 1.089335 2.433031 7 C 2.471272 1.500511 2.534182 2.865304 3.481663 8 H 3.036063 2.133166 3.006856 3.350044 4.002000 9 H 3.312557 2.151133 3.447114 3.847374 4.226491 10 C 2.866340 2.537273 1.499784 2.473892 3.933653 11 H 3.849794 3.446588 2.151945 3.320354 4.930466 12 H 3.346685 3.019159 2.125028 3.026558 4.319888 13 H 3.438592 3.915208 1.085553 2.123967 4.281375 14 H 2.116139 1.085319 3.915354 3.432490 2.502448 15 C 3.950283 4.731139 3.769965 3.259958 4.204617 16 H 4.344398 5.060319 3.512509 3.361046 4.781233 17 C 3.936445 4.497839 4.339064 3.723269 4.112959 18 H 4.314943 4.573873 4.727165 4.278358 4.602221 19 O 4.036038 5.102269 4.179010 3.356363 3.981200 20 O 4.008417 4.716358 5.045713 4.106964 3.807438 21 C 4.053232 5.082673 4.959620 3.890038 3.686948 22 H 5.130261 6.161846 5.993679 4.946071 4.688129 23 H 3.469230 4.591684 4.753179 3.520435 2.880215 6 7 8 9 10 6 H 0.000000 7 C 3.936182 0.000000 8 H 4.327548 1.111061 0.000000 9 H 4.931399 1.106826 1.770979 0.000000 10 C 3.486763 1.538983 2.170952 2.176230 0.000000 11 H 4.237709 2.172638 2.357527 2.637055 1.107081 12 H 3.992364 2.182157 3.053304 2.379279 1.111226 13 H 2.511219 3.484490 3.832898 4.337966 2.201521 14 H 4.277567 2.201301 2.676539 2.431396 3.487439 15 C 2.847097 5.033393 4.747770 6.135576 4.872060 16 H 3.010615 5.086643 4.804091 6.177417 4.641524 17 C 3.544405 4.916479 4.462137 5.963853 5.158393 18 H 4.326625 4.831694 4.168291 5.800536 5.270032 19 O 2.552088 5.692974 5.633254 6.784300 5.477567 20 O 3.774910 5.507796 5.206616 6.507789 5.912130 21 C 3.207734 5.965443 5.891310 7.000895 6.095619 22 H 4.182856 7.054481 6.942155 8.089493 7.169059 23 H 2.856852 5.666639 5.773683 6.639272 5.852603 11 12 13 14 15 11 H 0.000000 12 H 1.772768 0.000000 13 H 2.433550 2.667804 0.000000 14 H 4.335706 3.849931 4.998972 0.000000 15 C 5.140995 5.802473 3.869900 5.508408 0.000000 16 H 4.737571 5.556690 3.336560 5.955152 1.067470 17 C 5.452992 6.156459 4.698152 5.067444 1.337182 18 H 5.442728 6.328860 5.150739 5.032504 2.241201 19 O 5.943204 6.248356 4.273545 5.841546 1.403166 20 O 6.404900 6.808344 5.529878 5.095365 2.253047 21 C 6.686847 6.861776 5.311228 5.584800 2.286220 22 H 7.727704 7.934465 6.260566 6.616369 3.001988 23 H 6.595660 6.493286 5.236173 5.025097 2.981587 16 17 18 19 20 16 H 0.000000 17 C 2.239363 0.000000 18 H 2.901307 1.067284 0.000000 19 O 2.061111 2.253981 3.315623 0.000000 20 O 3.314363 1.401235 2.055524 2.327407 0.000000 21 C 3.254976 2.285501 3.251928 1.455578 1.455272 22 H 3.909334 2.996738 3.898890 2.085788 2.076211 23 H 3.878386 2.982306 3.876878 2.078935 2.080645 21 22 23 21 C 0.000000 22 H 1.096826 0.000000 23 H 1.097736 1.868719 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 1.152377 0.875745 1.006652 2 6 0 2.080224 1.451261 0.254400 3 6 0 1.760918 -1.362777 0.278065 4 6 0 0.910254 -0.565747 0.924145 5 1 0 0.538708 1.422388 1.716493 6 1 0 -0.000793 -0.928656 1.398425 7 6 0 2.913521 0.664354 -0.714067 8 1 0 2.468181 0.763267 -1.727153 9 1 0 3.930048 1.096503 -0.784674 10 6 0 3.011366 -0.828951 -0.354993 11 1 0 3.260368 -1.408506 -1.264797 12 1 0 3.851887 -0.991425 0.353490 13 1 0 1.613888 -2.435743 0.203554 14 1 0 2.272626 2.518991 0.283582 15 6 0 -1.839979 -0.989635 -0.774048 16 1 0 -1.441720 -1.942913 -1.042644 17 6 0 -1.943331 0.219913 -1.334732 18 1 0 -1.665751 0.683308 -2.255226 19 8 0 -2.394380 -0.986602 0.514946 20 8 0 -2.569660 1.118905 -0.461241 21 6 0 -2.861332 0.371368 0.752815 22 1 0 -3.949719 0.352355 0.887273 23 1 0 -2.269512 0.798820 1.572608 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0764480 0.5726077 0.5392745 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 349.5334321990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002071 -0.000768 -0.000199 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.570544547819E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9985 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 -0.015131448 -0.010403154 0.009432699 2 6 0.014338964 0.011960763 -0.006861333 3 6 0.006185959 -0.006422134 -0.005290341 4 6 -0.009339578 0.002950499 0.005554895 5 1 -0.000907848 0.001712690 0.000557517 6 1 -0.000459493 -0.001293081 -0.000125279 7 6 0.001720008 0.000361703 -0.002042275 8 1 -0.000387773 0.001225988 0.000056429 9 1 0.000307670 0.000014782 -0.000038776 10 6 0.001933545 -0.000748599 -0.001002803 11 1 0.000419618 -0.000274327 0.000056481 12 1 0.000453832 0.000034405 0.000082772 13 1 0.000156436 -0.000922155 -0.000398979 14 1 0.000820921 0.001732511 -0.000058138 15 6 0.001665681 -0.009838912 0.000283683 16 1 0.000188706 -0.000540897 -0.000756760 17 6 0.000936687 0.009634946 -0.003165693 18 1 0.000420209 -0.000021153 -0.001357862 19 8 -0.000572915 -0.002363480 0.001700003 20 8 -0.001176039 0.002844789 0.000593194 21 6 -0.000899483 0.000863009 0.001857124 22 1 -0.000314435 -0.000669449 0.000430225 23 1 -0.000359221 0.000161255 0.000493218 ------------------------------------------------------------------- Cartesian Forces: Max 0.015131448 RMS 0.004361786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021328459 RMS 0.002407005 Search for a local minimum. Step number 77 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 66 68 77 69 ITU= 0 0 0 0 0 0 0 -1 1 1 -1 1 1 1 -1 1 1 1 1 1 ITU= 0 1 0 1 0 -1 1 -1 1 1 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 0 0 0 0 0 0 0 0 0 1 0 -1 1 0 0 -1 ITU= -1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00782926 RMS(Int)= 0.00001413 Iteration 2 RMS(Cart)= 0.00001473 RMS(Int)= 0.00000640 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50558 0.02133 0.00000 0.05000 0.05001 2.55559 R2 2.76658 0.00262 0.00000 0.00614 0.00616 2.77274 R3 2.05214 0.00094 0.00000 0.00221 0.00221 2.05436 R4 2.83556 0.00229 0.00000 0.00538 0.00537 2.84093 R5 2.05096 0.00176 0.00000 0.00413 0.00413 2.05508 R6 2.51859 0.01247 0.00000 0.02924 0.02925 2.54784 R7 2.83418 0.00392 0.00000 0.00919 0.00918 2.84336 R8 2.05140 0.00098 0.00000 0.00229 0.00229 2.05369 R9 2.05855 0.00038 0.00000 0.00088 0.00088 2.05942 R10 5.44282 -0.00046 0.00000 -0.00108 -0.00107 5.44174 R11 5.39867 0.00042 0.00000 0.00099 0.00099 5.39965 R12 2.09960 0.00057 0.00000 0.00134 0.00134 2.10094 R13 2.09160 0.00028 0.00000 0.00066 0.00066 2.09226 R14 2.90826 0.00360 0.00000 0.00843 0.00841 2.91667 R15 7.87693 0.00052 0.00000 0.00122 0.00122 7.87815 R16 2.09208 -0.00001 0.00000 -0.00003 -0.00003 2.09205 R17 2.09991 0.00036 0.00000 0.00085 0.00085 2.10077 R18 8.95271 0.00034 0.00000 0.00080 0.00080 8.95352 R19 2.01723 0.00087 0.00000 0.00205 0.00205 2.01927 R20 2.52691 0.00998 0.00000 0.02339 0.02339 2.55030 R21 2.65160 0.00301 0.00000 0.00705 0.00705 2.65865 R22 2.01687 0.00134 0.00000 0.00314 0.00314 2.02002 R23 2.64795 0.00297 0.00000 0.00697 0.00697 2.65492 R24 2.75064 0.00316 0.00000 0.00741 0.00741 2.75805 R25 2.75007 0.00353 0.00000 0.00827 0.00827 2.75834 R26 2.07270 0.00036 0.00000 0.00085 0.00085 2.07355 R27 2.07442 -0.00009 0.00000 -0.00020 -0.00020 2.07422 A1 2.10731 -0.00180 0.00000 -0.00423 -0.00421 2.10310 A2 2.15054 0.00094 0.00000 0.00219 0.00218 2.15272 A3 2.02530 0.00087 0.00000 0.00204 0.00203 2.02733 A4 2.12607 -0.00080 0.00000 -0.00188 -0.00188 2.12419 A5 2.13628 0.00118 0.00000 0.00276 0.00276 2.13904 A6 2.02065 -0.00038 0.00000 -0.00088 -0.00088 2.01976 A7 2.12224 0.00095 0.00000 0.00222 0.00222 2.12445 A8 2.13875 -0.00019 0.00000 -0.00046 -0.00045 2.13830 A9 2.02168 -0.00074 0.00000 -0.00174 -0.00174 2.01994 A10 2.10666 -0.00120 0.00000 -0.00280 -0.00278 2.10388 A11 2.02840 0.00049 0.00000 0.00114 0.00114 2.02954 A12 2.14793 0.00070 0.00000 0.00165 0.00163 2.14957 A13 1.99253 -0.00132 0.00000 -0.00309 -0.00309 1.98944 A14 2.08203 -0.00133 0.00000 -0.00312 -0.00311 2.07892 A15 1.89571 -0.00075 0.00000 -0.00176 -0.00176 1.89395 A16 1.92458 -0.00061 0.00000 -0.00142 -0.00141 1.92317 A17 1.97532 0.00120 0.00000 0.00282 0.00280 1.97812 A18 1.84959 0.00023 0.00000 0.00053 0.00052 1.85011 A19 1.90140 0.00015 0.00000 0.00035 0.00036 1.90176 A20 1.91277 -0.00028 0.00000 -0.00065 -0.00065 1.91212 A21 2.10753 0.00036 0.00000 0.00085 0.00084 2.10837 A22 1.97235 0.00168 0.00000 0.00393 0.00391 1.97626 A23 1.92632 -0.00084 0.00000 -0.00197 -0.00196 1.92436 A24 1.88545 -0.00005 0.00000 -0.00012 -0.00012 1.88533 A25 1.90765 -0.00045 0.00000 -0.00105 -0.00104 1.90661 A26 1.91635 -0.00054 0.00000 -0.00127 -0.00127 1.91508 A27 1.85177 0.00011 0.00000 0.00026 0.00025 1.85202 A28 1.36666 0.00059 0.00000 0.00138 0.00137 1.36804 A29 2.39076 -0.00021 0.00000 -0.00050 -0.00050 2.39026 A30 1.96112 0.00118 0.00000 0.00277 0.00277 1.96389 A31 1.93124 -0.00097 0.00000 -0.00227 -0.00226 1.92898 A32 1.85600 0.00017 0.00000 0.00039 0.00040 1.85640 A33 2.39539 -0.00056 0.00000 -0.00132 -0.00132 2.39407 A34 1.93211 -0.00130 0.00000 -0.00306 -0.00305 1.92905 A35 1.95555 0.00188 0.00000 0.00440 0.00439 1.95994 A36 1.72845 0.00078 0.00000 0.00183 0.00183 1.73028 A37 1.85343 0.00075 0.00000 0.00177 0.00177 1.85520 A38 1.85467 0.00086 0.00000 0.00201 0.00201 1.85667 A39 1.85313 0.00067 0.00000 0.00157 0.00156 1.85469 A40 1.89884 -0.00027 0.00000 -0.00064 -0.00064 1.89821 A41 1.88848 0.00020 0.00000 0.00047 0.00047 1.88896 A42 1.88605 0.00027 0.00000 0.00063 0.00063 1.88668 A43 1.89119 -0.00036 0.00000 -0.00085 -0.00085 1.89034 A44 2.03776 -0.00039 0.00000 -0.00092 -0.00093 2.03684 A45 0.87588 0.00116 0.00000 0.00272 0.00272 0.87860 A46 2.27478 -0.00043 0.00000 -0.00102 -0.00101 2.27377 A47 1.71848 -0.00094 0.00000 -0.00220 -0.00219 1.71629 D1 0.00640 0.00002 0.00000 0.00004 0.00004 0.00644 D2 3.12624 -0.00002 0.00000 -0.00006 -0.00006 3.12618 D3 3.13843 0.00007 0.00000 0.00017 0.00018 3.13861 D4 -0.02492 0.00003 0.00000 0.00008 0.00008 -0.02484 D5 0.20805 -0.00017 0.00000 -0.00039 -0.00039 0.20766 D6 -2.91327 0.00001 0.00000 0.00002 0.00002 -2.91326 D7 -2.92464 -0.00022 0.00000 -0.00052 -0.00052 -2.92516 D8 0.23722 -0.00005 0.00000 -0.00011 -0.00011 0.23711 D9 2.32689 0.00017 0.00000 0.00039 0.00038 2.32727 D10 -0.82386 0.00021 0.00000 0.00048 0.00048 -0.82337 D11 1.70429 0.00032 0.00000 0.00075 0.00075 1.70504 D12 -2.55920 -0.00017 0.00000 -0.00040 -0.00040 -2.55960 D13 -0.40964 -0.00012 0.00000 -0.00029 -0.00030 -0.40994 D14 -1.41690 0.00034 0.00000 0.00080 0.00080 -1.41610 D15 0.60280 -0.00015 0.00000 -0.00036 -0.00036 0.60244 D16 2.75236 -0.00010 0.00000 -0.00025 -0.00025 2.75211 D17 0.02936 -0.00065 0.00000 -0.00151 -0.00151 0.02785 D18 -3.13392 -0.00084 0.00000 -0.00196 -0.00196 -3.13589 D19 3.13499 -0.00024 0.00000 -0.00056 -0.00056 3.13443 D20 -0.02830 -0.00043 0.00000 -0.00101 -0.00101 -0.02931 D21 -0.43040 0.00003 0.00000 0.00007 0.00008 -0.43032 D22 -2.57246 0.00004 0.00000 0.00009 0.00010 -2.57236 D23 1.69333 0.00039 0.00000 0.00092 0.00092 1.69425 D24 2.74488 -0.00036 0.00000 -0.00084 -0.00083 2.74405 D25 0.60283 -0.00035 0.00000 -0.00082 -0.00081 0.60201 D26 -1.41457 0.00000 0.00000 0.00001 0.00001 -1.41456 D27 0.50793 0.00006 0.00000 0.00014 0.00014 0.50807 D28 -2.61287 0.00026 0.00000 0.00062 0.00062 -2.61225 D29 0.71125 -0.00032 0.00000 -0.00074 -0.00074 0.71052 D30 -0.38543 -0.00073 0.00000 -0.00172 -0.00172 -0.38715 D31 -0.60097 -0.00003 0.00000 -0.00007 -0.00007 -0.60104 D32 1.78512 -0.00045 0.00000 -0.00105 -0.00105 1.78408 D33 -0.70140 -0.00149 0.00000 -0.00348 -0.00346 -0.70486 D34 -2.76908 -0.00051 0.00000 -0.00121 -0.00120 -2.77028 D35 1.45739 -0.00039 0.00000 -0.00090 -0.00090 1.45649 D36 0.59105 0.00057 0.00000 0.00135 0.00134 0.59239 D37 2.74347 0.00033 0.00000 0.00077 0.00077 2.74424 D38 -1.51518 -0.00010 0.00000 -0.00023 -0.00024 -1.51541 D39 -1.51967 0.00063 0.00000 0.00148 0.00148 -1.51819 D40 0.63275 0.00039 0.00000 0.00091 0.00091 0.63366 D41 2.65729 -0.00004 0.00000 -0.00010 -0.00010 2.65719 D42 2.74712 0.00043 0.00000 0.00101 0.00101 2.74813 D43 -1.38364 0.00019 0.00000 0.00044 0.00044 -1.38320 D44 0.64089 -0.00024 0.00000 -0.00057 -0.00056 0.64033 D45 -0.33660 -0.00047 0.00000 -0.00110 -0.00109 -0.33769 D46 0.47377 0.00050 0.00000 0.00116 0.00115 0.47492 D47 -1.70569 -0.00074 0.00000 -0.00174 -0.00174 -1.70743 D48 2.51218 0.00007 0.00000 0.00015 0.00015 2.51233 D49 0.72851 -0.00056 0.00000 -0.00130 -0.00131 0.72721 D50 1.17785 -0.00105 0.00000 -0.00246 -0.00245 1.17540 D51 -1.94930 -0.00122 0.00000 -0.00286 -0.00286 -1.95216 D52 -0.00306 0.00012 0.00000 0.00029 0.00029 -0.00277 D53 -3.12423 -0.00043 0.00000 -0.00101 -0.00101 -3.12524 D54 3.12426 0.00031 0.00000 0.00072 0.00072 3.12498 D55 0.00309 -0.00025 0.00000 -0.00058 -0.00058 0.00251 D56 3.11735 0.00049 0.00000 0.00115 0.00115 3.11850 D57 -0.01371 0.00036 0.00000 0.00085 0.00085 -0.01286 D58 -1.22427 0.00076 0.00000 0.00179 0.00179 -1.22248 D59 1.89672 0.00130 0.00000 0.00304 0.00304 1.89976 D60 0.00889 0.00002 0.00000 0.00005 0.00005 0.00894 D61 -3.11775 -0.00036 0.00000 -0.00085 -0.00085 -3.11860 D62 0.01846 -0.00032 0.00000 -0.00074 -0.00074 0.01772 D63 2.04458 0.00021 0.00000 0.00049 0.00049 2.04507 D64 -2.00859 -0.00033 0.00000 -0.00078 -0.00078 -2.00937 D65 -0.01675 0.00018 0.00000 0.00043 0.00043 -0.01632 D66 -2.05148 0.00003 0.00000 0.00006 0.00006 -2.05142 D67 2.00848 0.00058 0.00000 0.00136 0.00136 2.00984 D68 1.13630 0.00057 0.00000 0.00133 0.00133 1.13763 D69 0.37356 -0.00043 0.00000 -0.00100 -0.00100 0.37256 D70 -0.86587 -0.00013 0.00000 -0.00030 -0.00030 -0.86617 D71 -1.62860 -0.00113 0.00000 -0.00264 -0.00264 -1.63124 D72 -2.99897 0.00009 0.00000 0.00020 0.00020 -2.99877 D73 2.52148 -0.00091 0.00000 -0.00213 -0.00213 2.51935 Item Value Threshold Converged? Maximum Force 0.021328 0.000450 NO RMS Force 0.002407 0.000300 NO Maximum Displacement 0.026866 0.001800 NO RMS Displacement 0.007829 0.001200 NO Predicted change in Energy=-5.134927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998142 0.635870 1.279279 2 6 0 1.990263 1.381128 0.741533 3 6 0 1.736540 -1.388067 0.121782 4 6 0 0.801794 -0.756482 0.860123 5 1 0 0.313725 1.009360 2.036843 6 1 0 -0.135389 -1.223714 1.161862 7 6 0 2.918823 0.825676 -0.302173 8 1 0 2.554479 1.142684 -1.303569 9 1 0 3.927680 1.267875 -0.190353 10 6 0 3.023170 -0.713906 -0.270696 11 1 0 3.359672 -1.077073 -1.260885 12 1 0 3.807879 -1.022063 0.453940 13 1 0 1.627214 -2.420181 -0.200472 14 1 0 2.157151 2.419812 1.017120 15 6 0 -1.774299 -0.816619 -1.127849 16 1 0 -1.329408 -1.684247 -1.564996 17 6 0 -1.862568 0.498577 -1.417303 18 1 0 -1.519803 1.156651 -2.186782 19 8 0 -2.438054 -1.101561 0.079461 20 8 0 -2.587011 1.174648 -0.421349 21 6 0 -2.961206 0.169918 0.569142 22 1 0 -4.056561 0.112593 0.599510 23 1 0 -2.453518 0.409705 1.512300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352362 0.000000 3 C 2.445680 2.849019 0.000000 4 C 1.467272 2.448652 1.348257 0.000000 5 H 1.087118 2.151004 3.382236 2.177402 0.000000 6 H 2.180993 3.388255 2.147765 1.089800 2.440064 7 C 2.495201 1.503354 2.545229 2.887207 3.505891 8 H 3.057801 2.134863 3.017508 3.370505 4.024563 9 H 3.337879 2.152864 3.457247 3.869456 4.252988 10 C 2.885317 2.545717 1.504643 2.493006 3.954172 11 H 3.868259 3.453652 2.154772 3.338292 4.950354 12 H 3.365196 3.026841 2.129491 3.045006 4.340665 13 H 3.453237 3.933082 1.086766 2.138709 4.300301 14 H 2.143473 1.087504 3.934271 3.456948 2.535238 15 C 3.948470 4.743058 3.770162 3.254520 4.208244 16 H 4.346301 5.073146 3.511834 3.359162 4.788387 17 C 3.933709 4.503751 4.345318 3.722992 4.114399 18 H 4.315650 4.576678 4.733796 4.281766 4.606791 19 O 4.033073 5.119773 4.184628 3.350393 3.982414 20 O 4.004466 4.727194 5.055254 4.105537 3.805825 21 C 4.049426 5.100372 4.969534 3.886266 3.685646 22 H 5.126981 6.180084 6.003351 4.942350 4.687165 23 H 3.466902 4.613560 4.766772 3.518861 2.879647 6 7 8 9 10 6 H 0.000000 7 C 3.958738 0.000000 8 H 4.348974 1.111771 0.000000 9 H 4.954294 1.107176 1.772175 0.000000 10 C 3.505513 1.543435 2.175643 2.179920 0.000000 11 H 4.255192 2.175759 2.361669 2.639594 1.107067 12 H 4.011381 2.185468 3.057120 2.381866 1.111678 13 H 2.528687 3.494880 3.843260 4.346724 2.205674 14 H 4.307200 2.204983 2.678531 2.433048 3.496949 15 C 2.845088 5.040264 4.754793 6.143010 4.874522 16 H 3.012229 5.093319 4.810869 6.183983 4.643458 17 C 3.549863 4.920590 4.465211 5.968601 5.162873 18 H 4.335453 4.833496 4.168936 5.802859 5.273421 19 O 2.547309 5.705788 5.645776 6.797764 5.486151 20 O 3.777453 5.518169 5.216728 6.519452 5.921441 21 C 3.206052 5.980297 5.905599 7.017058 6.107310 22 H 4.180616 7.069477 6.956195 8.105965 7.180735 23 H 2.857374 5.685718 5.791926 6.659968 5.868193 11 12 13 14 15 11 H 0.000000 12 H 1.773285 0.000000 13 H 2.435123 2.671758 0.000000 14 H 4.343221 3.858572 5.018855 0.000000 15 C 5.142294 5.805598 3.873206 5.525547 0.000000 16 H 4.737996 5.559344 3.338433 5.972162 1.068553 17 C 5.457007 6.161807 4.709396 5.076978 1.349561 18 H 5.445740 6.332804 5.161673 5.037912 2.253863 19 O 5.950693 6.257654 4.282934 5.864741 1.406897 20 O 6.413899 6.818086 5.543580 5.111429 2.263799 21 C 6.697573 6.874199 5.324896 5.608947 2.293857 22 H 7.738016 7.947204 6.273772 6.641377 3.009307 23 H 6.610162 6.509622 5.253020 5.054108 2.989246 16 17 18 19 20 16 H 0.000000 17 C 2.251843 0.000000 18 H 2.914374 1.068946 0.000000 19 O 2.067089 2.265376 3.328447 0.000000 20 O 3.326076 1.404925 2.063010 2.335407 0.000000 21 C 3.264236 2.293684 3.262882 1.459498 1.459650 22 H 3.918047 3.005017 3.910067 2.089063 2.080792 23 H 3.888189 2.989933 3.887539 2.082593 2.083736 21 22 23 21 C 0.000000 22 H 1.097274 0.000000 23 H 1.097630 1.868477 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 1.140646 0.872682 1.022137 2 6 0 2.089467 1.459084 0.257446 3 6 0 1.762928 -1.371111 0.274135 4 6 0 0.898842 -0.571685 0.931455 5 1 0 0.525620 1.417811 1.733758 6 1 0 -0.013050 -0.938803 1.401923 7 6 0 2.922161 0.668502 -0.712954 8 1 0 2.476919 0.772126 -1.726391 9 1 0 3.940238 1.098234 -0.781428 10 6 0 3.016929 -0.830488 -0.357654 11 1 0 3.265708 -1.406572 -1.269703 12 1 0 3.857691 -0.995804 0.350595 13 1 0 1.618800 -2.445198 0.192752 14 1 0 2.287055 2.528069 0.287347 15 6 0 -1.836476 -0.991298 -0.781397 16 1 0 -1.436833 -1.943792 -1.054978 17 6 0 -1.938762 0.232758 -1.340449 18 1 0 -1.657214 0.700976 -2.259224 19 8 0 -2.397967 -0.992839 0.508597 20 8 0 -2.571184 1.125569 -0.459116 21 6 0 -2.868036 0.367236 0.752242 22 1 0 -3.957312 0.346047 0.882782 23 1 0 -2.280600 0.790986 1.576952 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0584351 0.5708930 0.5374856 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 348.7762432519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002290 0.000751 0.000078 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573865251046E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9984 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 0.009236557 0.003809627 -0.005482977 2 6 -0.008551547 -0.007409796 0.004938964 3 6 -0.004468379 0.004362780 0.004268865 4 6 0.006082196 -0.000679046 -0.004212475 5 1 0.001112937 0.001778791 -0.001186791 6 1 0.000909884 -0.001167947 -0.000715470 7 6 -0.001285718 -0.001492412 0.000572374 8 1 -0.000247447 0.000849911 0.000564037 9 1 -0.000061242 -0.000282572 -0.000006524 10 6 -0.001937637 0.000490807 0.000678405 11 1 0.000188378 -0.000108996 0.000269380 12 1 -0.000110785 0.000213003 -0.000121878 13 1 -0.000133459 0.000641055 0.000367362 14 1 -0.000606176 -0.001075764 -0.000007298 15 6 -0.001186305 0.005404822 0.000011092 16 1 -0.000360643 0.000670326 -0.000186905 17 6 -0.000014338 -0.004567237 0.003045567 18 1 -0.000143574 -0.001057171 -0.000018676 19 8 0.000390029 0.001496112 -0.001136181 20 8 0.000265492 -0.001682497 -0.000377330 21 6 0.000930772 0.000387403 -0.001459827 22 1 0.000233197 -0.000621384 0.000083625 23 1 -0.000242192 0.000040183 0.000112660 ------------------------------------------------------------------- Cartesian Forces: Max 0.009236557 RMS 0.002660190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013610180 RMS 0.001572597 Search for a local minimum. Step number 78 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 66 68 78 69 ITU= 0 0 0 0 0 0 0 0 -1 1 1 -1 1 1 1 -1 1 1 1 1 ITU= 1 0 1 0 1 0 -1 1 -1 1 1 -1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 0 0 0 0 0 0 0 0 0 1 0 -1 1 0 0 ITU= -1 -1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00818979 RMS(Int)= 0.00001469 Iteration 2 RMS(Cart)= 0.00001512 RMS(Int)= 0.00000677 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55559 -0.01361 0.00000 -0.05000 -0.04999 2.50561 R2 2.77274 -0.00192 0.00000 -0.00705 -0.00703 2.76572 R3 2.05436 -0.00059 0.00000 -0.00217 -0.00217 2.05219 R4 2.84093 -0.00171 0.00000 -0.00627 -0.00627 2.83465 R5 2.05508 -0.00112 0.00000 -0.00412 -0.00412 2.05096 R6 2.54784 -0.00893 0.00000 -0.03282 -0.03282 2.51502 R7 2.84336 -0.00249 0.00000 -0.00914 -0.00916 2.83420 R8 2.05369 -0.00070 0.00000 -0.00259 -0.00259 2.05110 R9 2.05942 -0.00022 0.00000 -0.00079 -0.00080 2.05863 R10 5.44174 0.00058 0.00000 0.00211 0.00212 5.44386 R11 5.39965 0.00048 0.00000 0.00176 0.00175 5.40141 R12 2.10094 -0.00033 0.00000 -0.00123 -0.00123 2.09971 R13 2.09226 -0.00017 0.00000 -0.00062 -0.00062 2.09164 R14 2.91667 -0.00243 0.00000 -0.00894 -0.00896 2.90771 R15 7.87815 -0.00054 0.00000 -0.00198 -0.00199 7.87616 R16 2.09205 0.00005 0.00000 0.00020 0.00020 2.09225 R17 2.10077 -0.00022 0.00000 -0.00080 -0.00080 2.09997 R18 8.95352 -0.00021 0.00000 -0.00078 -0.00077 8.95274 R19 2.01927 -0.00061 0.00000 -0.00224 -0.00224 2.01703 R20 2.55030 -0.00585 0.00000 -0.02151 -0.02150 2.52880 R21 2.65865 -0.00193 0.00000 -0.00711 -0.00710 2.65155 R22 2.02002 -0.00083 0.00000 -0.00304 -0.00304 2.01698 R23 2.65492 -0.00185 0.00000 -0.00679 -0.00678 2.64814 R24 2.75805 -0.00195 0.00000 -0.00717 -0.00717 2.75088 R25 2.75834 -0.00209 0.00000 -0.00768 -0.00768 2.75066 R26 2.07355 -0.00020 0.00000 -0.00073 -0.00073 2.07282 R27 2.07422 0.00004 0.00000 0.00016 0.00017 2.07439 A1 2.10310 0.00115 0.00000 0.00424 0.00426 2.10737 A2 2.15272 -0.00160 0.00000 -0.00588 -0.00590 2.14682 A3 2.02733 0.00045 0.00000 0.00164 0.00163 2.02896 A4 2.12419 0.00049 0.00000 0.00180 0.00180 2.12599 A5 2.13904 -0.00077 0.00000 -0.00282 -0.00282 2.13623 A6 2.01976 0.00028 0.00000 0.00101 0.00101 2.02077 A7 2.12445 -0.00040 0.00000 -0.00149 -0.00149 2.12296 A8 2.13830 -0.00005 0.00000 -0.00020 -0.00020 2.13810 A9 2.01994 0.00045 0.00000 0.00166 0.00166 2.02160 A10 2.10388 0.00074 0.00000 0.00270 0.00273 2.10660 A11 2.02954 0.00029 0.00000 0.00105 0.00105 2.03059 A12 2.14957 -0.00101 0.00000 -0.00373 -0.00375 2.14582 A13 1.98944 0.00023 0.00000 0.00084 0.00085 1.99028 A14 2.07892 0.00006 0.00000 0.00021 0.00021 2.07913 A15 1.89395 0.00015 0.00000 0.00054 0.00054 1.89449 A16 1.92317 0.00048 0.00000 0.00177 0.00178 1.92495 A17 1.97812 -0.00090 0.00000 -0.00332 -0.00335 1.97477 A18 1.85011 -0.00021 0.00000 -0.00078 -0.00078 1.84933 A19 1.90176 0.00051 0.00000 0.00186 0.00187 1.90363 A20 1.91212 0.00003 0.00000 0.00011 0.00012 1.91224 A21 2.10837 -0.00008 0.00000 -0.00028 -0.00029 2.10808 A22 1.97626 -0.00111 0.00000 -0.00407 -0.00409 1.97217 A23 1.92436 0.00071 0.00000 0.00262 0.00263 1.92699 A24 1.88533 0.00013 0.00000 0.00049 0.00050 1.88583 A25 1.90661 0.00029 0.00000 0.00105 0.00106 1.90767 A26 1.91508 0.00021 0.00000 0.00078 0.00079 1.91587 A27 1.85202 -0.00018 0.00000 -0.00068 -0.00068 1.85134 A28 1.36804 -0.00033 0.00000 -0.00121 -0.00121 1.36683 A29 2.39026 0.00012 0.00000 0.00043 0.00043 2.39069 A30 1.96389 -0.00070 0.00000 -0.00259 -0.00259 1.96130 A31 1.92898 0.00058 0.00000 0.00215 0.00215 1.93113 A32 1.85640 -0.00017 0.00000 -0.00062 -0.00061 1.85579 A33 2.39407 -0.00016 0.00000 -0.00058 -0.00058 2.39348 A34 1.92905 0.00080 0.00000 0.00295 0.00296 1.93201 A35 1.95994 -0.00064 0.00000 -0.00237 -0.00237 1.95757 A36 1.73028 -0.00062 0.00000 -0.00228 -0.00229 1.72799 A37 1.85520 -0.00048 0.00000 -0.00178 -0.00178 1.85342 A38 1.85667 -0.00061 0.00000 -0.00224 -0.00224 1.85444 A39 1.85469 -0.00030 0.00000 -0.00110 -0.00111 1.85359 A40 1.89821 -0.00028 0.00000 -0.00102 -0.00102 1.89719 A41 1.88896 0.00019 0.00000 0.00069 0.00069 1.88965 A42 1.88668 0.00018 0.00000 0.00065 0.00065 1.88733 A43 1.89034 0.00005 0.00000 0.00020 0.00021 1.89055 A44 2.03684 0.00011 0.00000 0.00042 0.00042 2.03725 A45 0.87860 -0.00029 0.00000 -0.00107 -0.00107 0.87753 A46 2.27377 0.00023 0.00000 0.00086 0.00086 2.27463 A47 1.71629 0.00038 0.00000 0.00140 0.00140 1.71768 D1 0.00644 0.00017 0.00000 0.00064 0.00064 0.00708 D2 3.12618 0.00011 0.00000 0.00040 0.00040 3.12657 D3 3.13861 0.00017 0.00000 0.00062 0.00063 3.13924 D4 -0.02484 0.00010 0.00000 0.00038 0.00039 -0.02446 D5 0.20766 0.00012 0.00000 0.00043 0.00044 0.20810 D6 -2.91326 -0.00025 0.00000 -0.00093 -0.00093 -2.91418 D7 -2.92516 0.00013 0.00000 0.00049 0.00049 -2.92467 D8 0.23711 -0.00024 0.00000 -0.00087 -0.00087 0.23624 D9 2.32727 0.00058 0.00000 0.00212 0.00212 2.32939 D10 -0.82337 0.00058 0.00000 0.00212 0.00213 -0.82125 D11 1.70504 0.00006 0.00000 0.00024 0.00023 1.70527 D12 -2.55960 0.00016 0.00000 0.00058 0.00058 -2.55903 D13 -0.40994 -0.00009 0.00000 -0.00034 -0.00034 -0.41028 D14 -1.41610 0.00014 0.00000 0.00050 0.00051 -1.41559 D15 0.60244 0.00023 0.00000 0.00085 0.00085 0.60329 D16 2.75211 -0.00002 0.00000 -0.00007 -0.00007 2.75204 D17 0.02785 0.00026 0.00000 0.00096 0.00096 0.02881 D18 -3.13589 0.00068 0.00000 0.00248 0.00248 -3.13341 D19 3.13443 -0.00001 0.00000 -0.00002 -0.00002 3.13441 D20 -0.02931 0.00041 0.00000 0.00150 0.00150 -0.02781 D21 -0.43032 0.00007 0.00000 0.00027 0.00028 -0.43004 D22 -2.57236 -0.00004 0.00000 -0.00014 -0.00014 -2.57250 D23 1.69425 -0.00028 0.00000 -0.00102 -0.00102 1.69323 D24 2.74405 0.00033 0.00000 0.00122 0.00123 2.74528 D25 0.60201 0.00022 0.00000 0.00081 0.00081 0.60282 D26 -1.41456 -0.00002 0.00000 -0.00007 -0.00007 -1.41464 D27 0.50807 -0.00026 0.00000 -0.00097 -0.00097 0.50710 D28 -2.61225 -0.00067 0.00000 -0.00246 -0.00245 -2.61470 D29 0.71052 -0.00067 0.00000 -0.00246 -0.00246 0.70806 D30 -0.38715 -0.00067 0.00000 -0.00246 -0.00246 -0.38961 D31 -0.60104 0.00055 0.00000 0.00202 0.00202 -0.59902 D32 1.78408 0.00069 0.00000 0.00252 0.00252 1.78659 D33 -0.70486 0.00052 0.00000 0.00191 0.00193 -0.70293 D34 -2.77028 0.00000 0.00000 -0.00001 -0.00001 -2.77028 D35 1.45649 -0.00018 0.00000 -0.00066 -0.00066 1.45582 D36 0.59239 -0.00037 0.00000 -0.00136 -0.00137 0.59102 D37 2.74424 -0.00001 0.00000 -0.00004 -0.00005 2.74419 D38 -1.51541 0.00005 0.00000 0.00018 0.00018 -1.51523 D39 -1.51819 -0.00032 0.00000 -0.00118 -0.00118 -1.51936 D40 0.63366 0.00004 0.00000 0.00015 0.00015 0.63381 D41 2.65719 0.00010 0.00000 0.00037 0.00037 2.65757 D42 2.74813 -0.00037 0.00000 -0.00134 -0.00135 2.74678 D43 -1.38320 -0.00001 0.00000 -0.00002 -0.00003 -1.38323 D44 0.64033 0.00005 0.00000 0.00020 0.00020 0.64053 D45 -0.33769 0.00111 0.00000 0.00408 0.00409 -0.33361 D46 0.47492 -0.00009 0.00000 -0.00034 -0.00036 0.47456 D47 -1.70743 0.00062 0.00000 0.00229 0.00229 -1.70515 D48 2.51233 0.00033 0.00000 0.00119 0.00119 2.51352 D49 0.72721 -0.00026 0.00000 -0.00097 -0.00097 0.72623 D50 1.17540 0.00108 0.00000 0.00396 0.00396 1.17935 D51 -1.95216 0.00125 0.00000 0.00460 0.00460 -1.94756 D52 -0.00277 0.00009 0.00000 0.00034 0.00034 -0.00243 D53 -3.12524 0.00004 0.00000 0.00015 0.00015 -3.12509 D54 3.12498 -0.00009 0.00000 -0.00033 -0.00032 3.12466 D55 0.00251 -0.00014 0.00000 -0.00052 -0.00051 0.00200 D56 3.11850 -0.00020 0.00000 -0.00073 -0.00073 3.11776 D57 -0.01286 -0.00007 0.00000 -0.00026 -0.00026 -0.01312 D58 -1.22248 -0.00092 0.00000 -0.00338 -0.00338 -1.22586 D59 1.89976 -0.00086 0.00000 -0.00315 -0.00314 1.89661 D60 0.00894 0.00029 0.00000 0.00107 0.00107 0.01001 D61 -3.11860 0.00025 0.00000 0.00092 0.00092 -3.11768 D62 0.01772 0.00023 0.00000 0.00086 0.00086 0.01858 D63 2.04507 0.00015 0.00000 0.00054 0.00054 2.04561 D64 -2.00937 0.00023 0.00000 0.00085 0.00085 -2.00853 D65 -0.01632 -0.00031 0.00000 -0.00115 -0.00115 -0.01747 D66 -2.05142 0.00007 0.00000 0.00028 0.00028 -2.05114 D67 2.00984 -0.00022 0.00000 -0.00081 -0.00081 2.00902 D68 1.13763 -0.00032 0.00000 -0.00116 -0.00116 1.13647 D69 0.37256 -0.00014 0.00000 -0.00051 -0.00051 0.37205 D70 -0.86617 -0.00009 0.00000 -0.00033 -0.00033 -0.86650 D71 -1.63124 0.00009 0.00000 0.00032 0.00032 -1.63092 D72 -2.99877 -0.00045 0.00000 -0.00165 -0.00166 -3.00042 D73 2.51935 -0.00027 0.00000 -0.00100 -0.00100 2.51834 Item Value Threshold Converged? Maximum Force 0.013610 0.000450 NO RMS Force 0.001573 0.000300 NO Maximum Displacement 0.027246 0.001800 NO RMS Displacement 0.008193 0.001200 NO Predicted change in Energy=-8.024458D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.009874 0.635949 1.268777 2 6 0 1.981288 1.369924 0.743732 3 6 0 1.733650 -1.381143 0.124389 4 6 0 0.813232 -0.753247 0.852298 5 1 0 0.327364 1.011813 2.025240 6 1 0 -0.123066 -1.220728 1.154876 7 6 0 2.911152 0.822282 -0.298162 8 1 0 2.547783 1.140807 -1.298708 9 1 0 3.918754 1.266134 -0.184837 10 6 0 3.017731 -0.712404 -0.267159 11 1 0 3.356183 -1.075806 -1.256715 12 1 0 3.801359 -1.020211 0.458150 13 1 0 1.621068 -2.412423 -0.194786 14 1 0 2.142733 2.406278 1.022715 15 6 0 -1.776140 -0.810711 -1.128617 16 1 0 -1.332842 -1.677706 -1.565740 17 6 0 -1.864729 0.493256 -1.415937 18 1 0 -1.524586 1.149585 -2.185837 19 8 0 -2.433411 -1.097318 0.077471 20 8 0 -2.584202 1.171429 -0.422871 21 6 0 -2.953614 0.170835 0.567620 22 1 0 -4.048401 0.112221 0.601851 23 1 0 -2.442469 0.411770 1.508719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325910 0.000000 3 C 2.429432 2.830775 0.000000 4 C 1.463554 2.425695 1.330892 0.000000 5 H 1.085970 2.122728 3.364092 2.174236 0.000000 6 H 2.178022 3.362860 2.129560 1.089379 2.438168 7 C 2.470805 1.500034 2.533801 2.864807 3.479954 8 H 3.035131 2.131893 3.008031 3.350064 3.999441 9 H 3.312357 2.150997 3.446503 3.846793 4.224595 10 C 2.865074 2.536180 1.499796 2.472786 3.932696 11 H 3.848816 3.445826 2.152508 3.319424 4.929820 12 H 3.345500 3.017775 2.125345 3.025810 4.318974 13 H 3.436299 3.913659 1.085396 2.121756 4.281073 14 H 2.116123 1.085322 3.913936 3.432086 2.499031 15 C 3.949962 4.730658 3.770151 3.260701 4.206321 16 H 4.344630 5.060155 3.513952 3.362613 4.783820 17 C 3.935911 4.497173 4.339851 3.724263 4.112891 18 H 4.315282 4.574065 4.728406 4.279769 4.602376 19 O 4.034803 5.101055 4.176979 3.355508 3.982979 20 O 4.008215 4.716361 5.045687 4.107674 3.807353 21 C 4.051813 5.081544 4.957371 3.888971 3.687372 22 H 5.128862 6.161095 5.990844 4.944415 4.688562 23 H 3.467924 4.590522 4.750881 3.519623 2.880767 6 7 8 9 10 6 H 0.000000 7 C 3.935948 0.000000 8 H 4.327858 1.111120 0.000000 9 H 4.931087 1.106847 1.770869 0.000000 10 C 3.484994 1.538695 2.172403 2.175599 0.000000 11 H 4.235793 2.172467 2.359798 2.636303 1.107172 12 H 3.990832 2.181572 3.054178 2.377938 1.111257 13 H 2.506736 3.484009 3.834434 4.337193 2.201356 14 H 4.278608 2.200960 2.674787 2.431535 3.486485 15 C 2.848703 5.032597 4.746963 6.134805 4.871650 16 H 3.012331 5.086078 4.803600 6.176759 4.641725 17 C 3.546860 4.915966 4.461314 5.963357 5.158655 18 H 4.329319 4.831792 4.167885 5.800650 5.270766 19 O 2.552201 5.691250 5.631640 6.782678 5.475572 20 O 3.777419 5.507846 5.206274 6.508000 5.912252 21 C 3.208320 5.964012 5.889770 6.999665 6.093762 22 H 4.182206 7.053339 6.941164 8.088631 7.166967 23 H 2.858302 5.665209 5.771980 6.638014 5.850752 11 12 13 14 15 11 H 0.000000 12 H 1.772578 0.000000 13 H 2.434103 2.668004 0.000000 14 H 4.335109 3.848454 4.997431 0.000000 15 C 5.140761 5.802604 3.870212 5.507705 0.000000 16 H 4.737588 5.557738 3.338399 5.954716 1.067365 17 C 5.453918 6.156893 4.699464 5.066205 1.338182 18 H 5.444037 6.329642 5.152409 5.032227 2.241373 19 O 5.941373 6.246857 4.271116 5.840357 1.403139 20 O 6.405742 6.808441 5.529947 5.094947 2.253868 21 C 6.685495 6.860046 5.308691 5.583643 2.286285 22 H 7.726159 7.932325 6.257103 6.615887 3.001582 23 H 6.594306 6.491506 5.233578 5.023777 2.982281 16 17 18 19 20 16 H 0.000000 17 C 2.240183 0.000000 18 H 2.900838 1.067338 0.000000 19 O 2.061127 2.254683 3.316187 0.000000 20 O 3.315060 1.401336 2.057015 2.328152 0.000000 21 C 3.255032 2.285635 3.252937 1.455702 1.455584 22 H 3.908523 2.997513 3.900894 2.084742 2.077464 23 H 3.879366 2.982288 3.877709 2.079880 2.080435 21 22 23 21 C 0.000000 22 H 1.096889 0.000000 23 H 1.097719 1.868464 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 1.152200 0.873666 1.007232 2 6 0 2.079986 1.450341 0.255769 3 6 0 1.760459 -1.362260 0.277302 4 6 0 0.910595 -0.567358 0.923162 5 1 0 0.540026 1.422766 1.716500 6 1 0 0.000531 -0.933404 1.397018 7 6 0 2.912801 0.665088 -0.713715 8 1 0 2.466914 0.767231 -1.726305 9 1 0 3.929539 1.096855 -0.783938 10 6 0 3.010774 -0.828203 -0.355852 11 1 0 3.260198 -1.407063 -1.266093 12 1 0 3.851731 -0.990682 0.352162 13 1 0 1.613513 -2.435053 0.202418 14 1 0 2.272190 2.518068 0.286439 15 6 0 -1.840036 -0.988278 -0.776552 16 1 0 -1.442171 -1.940808 -1.047954 17 6 0 -1.943787 0.223608 -1.334494 18 1 0 -1.666542 0.687449 -2.254927 19 8 0 -2.393055 -0.988201 0.513010 20 8 0 -2.570275 1.120154 -0.458446 21 6 0 -2.860130 0.369248 0.754341 22 1 0 -3.948294 0.347729 0.890731 23 1 0 -2.268172 0.796177 1.574282 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0765286 0.5727712 0.5394339 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 349.5517581183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001470 -0.000819 -0.000103 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.570434082782E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9985 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 -0.015185988 -0.009766789 0.009653111 2 6 0.014316403 0.012102599 -0.006757705 3 6 0.008026423 -0.007662122 -0.006733297 4 6 -0.011131002 0.003822048 0.006948243 5 1 -0.001094228 0.001377416 0.000589747 6 1 -0.000651205 -0.001073111 0.000024152 7 6 0.001904226 0.000522067 -0.002169319 8 1 -0.000322246 0.001040942 -0.000003376 9 1 0.000323733 0.000063960 -0.000049112 10 6 0.002100950 -0.000819327 -0.001194005 11 1 0.000348514 -0.000290967 0.000090995 12 1 0.000421265 -0.000008230 0.000096428 13 1 0.000235273 -0.001123768 -0.000529527 14 1 0.000815452 0.001748061 -0.000045294 15 6 0.001544617 -0.008577715 0.000179076 16 1 0.000210072 -0.000522242 -0.000769070 17 6 0.000891041 0.008359378 -0.002876637 18 1 0.000338240 0.000030045 -0.001204138 19 8 -0.000476053 -0.002159449 0.001628649 20 8 -0.001081166 0.002525697 0.000518614 21 6 -0.000932666 0.000844900 0.001763536 22 1 -0.000293433 -0.000513831 0.000372081 23 1 -0.000308224 0.000080440 0.000466847 ------------------------------------------------------------------- Cartesian Forces: Max 0.015185988 RMS 0.004467229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021635924 RMS 0.002498018 Search for a local minimum. Step number 79 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 66 68 79 69 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 -1 1 1 1 -1 1 1 1 ITU= 1 1 0 1 0 1 0 -1 1 -1 1 1 -1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 0 0 0 0 0 0 0 0 0 1 0 -1 1 0 ITU= 0 -1 -1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00809651 RMS(Int)= 0.00001556 Iteration 2 RMS(Cart)= 0.00001605 RMS(Int)= 0.00000742 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50561 0.02164 0.00000 0.05000 0.05001 2.55562 R2 2.76572 0.00293 0.00000 0.00676 0.00679 2.77250 R3 2.05219 0.00098 0.00000 0.00227 0.00227 2.05445 R4 2.83465 0.00283 0.00000 0.00655 0.00654 2.84119 R5 2.05096 0.00178 0.00000 0.00411 0.00411 2.05507 R6 2.51502 0.01510 0.00000 0.03489 0.03490 2.54992 R7 2.83420 0.00383 0.00000 0.00884 0.00883 2.84303 R8 2.05110 0.00120 0.00000 0.00277 0.00277 2.05387 R9 2.05863 0.00040 0.00000 0.00093 0.00093 2.05956 R10 5.44386 -0.00048 0.00000 -0.00112 -0.00111 5.44275 R11 5.40141 0.00023 0.00000 0.00054 0.00053 5.40194 R12 2.09971 0.00055 0.00000 0.00128 0.00128 2.10099 R13 2.09164 0.00032 0.00000 0.00073 0.00073 2.09237 R14 2.90771 0.00386 0.00000 0.00893 0.00890 2.91662 R15 7.87616 0.00057 0.00000 0.00132 0.00132 7.87748 R16 2.09225 -0.00013 0.00000 -0.00029 -0.00030 2.09196 R17 2.09997 0.00036 0.00000 0.00084 0.00084 2.10081 R18 8.95274 0.00042 0.00000 0.00098 0.00098 8.95373 R19 2.01703 0.00096 0.00000 0.00222 0.00222 2.01925 R20 2.52880 0.00874 0.00000 0.02020 0.02020 2.54900 R21 2.65155 0.00296 0.00000 0.00683 0.00684 2.65838 R22 2.01698 0.00126 0.00000 0.00291 0.00291 2.01989 R23 2.64814 0.00280 0.00000 0.00647 0.00647 2.65461 R24 2.75088 0.00302 0.00000 0.00697 0.00697 2.75784 R25 2.75066 0.00321 0.00000 0.00741 0.00741 2.75806 R26 2.07282 0.00033 0.00000 0.00077 0.00077 2.07359 R27 2.07439 -0.00011 0.00000 -0.00025 -0.00025 2.07414 A1 2.10737 -0.00191 0.00000 -0.00440 -0.00438 2.10299 A2 2.14682 0.00120 0.00000 0.00277 0.00274 2.14956 A3 2.02896 0.00071 0.00000 0.00164 0.00163 2.03060 A4 2.12599 -0.00062 0.00000 -0.00142 -0.00142 2.12456 A5 2.13623 0.00107 0.00000 0.00248 0.00248 2.13871 A6 2.02077 -0.00046 0.00000 -0.00106 -0.00106 2.01972 A7 2.12296 0.00071 0.00000 0.00165 0.00165 2.12461 A8 2.13810 0.00005 0.00000 0.00011 0.00011 2.13822 A9 2.02160 -0.00075 0.00000 -0.00173 -0.00173 2.01987 A10 2.10660 -0.00135 0.00000 -0.00312 -0.00309 2.10351 A11 2.03059 0.00050 0.00000 0.00115 0.00114 2.03173 A12 2.14582 0.00085 0.00000 0.00196 0.00194 2.14776 A13 1.99028 -0.00128 0.00000 -0.00297 -0.00296 1.98732 A14 2.07913 -0.00131 0.00000 -0.00303 -0.00303 2.07611 A15 1.89449 -0.00077 0.00000 -0.00179 -0.00179 1.89270 A16 1.92495 -0.00068 0.00000 -0.00157 -0.00155 1.92340 A17 1.97477 0.00145 0.00000 0.00334 0.00332 1.97809 A18 1.84933 0.00029 0.00000 0.00067 0.00067 1.85000 A19 1.90363 -0.00003 0.00000 -0.00008 -0.00006 1.90356 A20 1.91224 -0.00032 0.00000 -0.00074 -0.00074 1.91149 A21 2.10808 0.00029 0.00000 0.00067 0.00066 2.10874 A22 1.97217 0.00177 0.00000 0.00409 0.00407 1.97623 A23 1.92699 -0.00102 0.00000 -0.00236 -0.00235 1.92464 A24 1.88583 -0.00010 0.00000 -0.00024 -0.00023 1.88559 A25 1.90767 -0.00036 0.00000 -0.00083 -0.00082 1.90685 A26 1.91587 -0.00054 0.00000 -0.00124 -0.00124 1.91463 A27 1.85134 0.00015 0.00000 0.00034 0.00034 1.85168 A28 1.36683 0.00045 0.00000 0.00103 0.00103 1.36786 A29 2.39069 -0.00035 0.00000 -0.00081 -0.00081 2.38988 A30 1.96130 0.00126 0.00000 0.00290 0.00290 1.96420 A31 1.93113 -0.00090 0.00000 -0.00208 -0.00208 1.92905 A32 1.85579 0.00041 0.00000 0.00095 0.00096 1.85675 A33 2.39348 -0.00053 0.00000 -0.00123 -0.00123 2.39225 A34 1.93201 -0.00113 0.00000 -0.00262 -0.00262 1.92939 A35 1.95757 0.00167 0.00000 0.00387 0.00387 1.96143 A36 1.72799 0.00090 0.00000 0.00208 0.00208 1.73007 A37 1.85342 0.00072 0.00000 0.00167 0.00167 1.85509 A38 1.85444 0.00087 0.00000 0.00200 0.00200 1.85644 A39 1.85359 0.00045 0.00000 0.00105 0.00104 1.85463 A40 1.89719 -0.00014 0.00000 -0.00032 -0.00032 1.89686 A41 1.88965 0.00016 0.00000 0.00038 0.00038 1.89003 A42 1.88733 0.00023 0.00000 0.00052 0.00053 1.88785 A43 1.89055 -0.00022 0.00000 -0.00051 -0.00051 1.89004 A44 2.03725 -0.00040 0.00000 -0.00093 -0.00093 2.03632 A45 0.87753 0.00119 0.00000 0.00275 0.00275 0.88028 A46 2.27463 -0.00052 0.00000 -0.00119 -0.00119 2.27344 A47 1.71768 -0.00105 0.00000 -0.00243 -0.00243 1.71526 D1 0.00708 -0.00001 0.00000 -0.00003 -0.00003 0.00706 D2 3.12657 -0.00008 0.00000 -0.00018 -0.00019 3.12639 D3 3.13924 0.00009 0.00000 0.00020 0.00021 3.13944 D4 -0.02446 0.00002 0.00000 0.00005 0.00005 -0.02441 D5 0.20810 -0.00024 0.00000 -0.00055 -0.00055 0.20755 D6 -2.91418 0.00002 0.00000 0.00006 0.00006 -2.91412 D7 -2.92467 -0.00034 0.00000 -0.00078 -0.00078 -2.92545 D8 0.23624 -0.00007 0.00000 -0.00017 -0.00017 0.23607 D9 2.32939 0.00011 0.00000 0.00025 0.00024 2.32963 D10 -0.82125 0.00019 0.00000 0.00044 0.00044 -0.82081 D11 1.70527 0.00023 0.00000 0.00054 0.00053 1.70580 D12 -2.55903 -0.00024 0.00000 -0.00054 -0.00054 -2.55957 D13 -0.41028 -0.00012 0.00000 -0.00028 -0.00029 -0.41056 D14 -1.41559 0.00028 0.00000 0.00064 0.00064 -1.41496 D15 0.60329 -0.00019 0.00000 -0.00044 -0.00044 0.60285 D16 2.75204 -0.00008 0.00000 -0.00018 -0.00018 2.75186 D17 0.02881 -0.00063 0.00000 -0.00145 -0.00145 0.02737 D18 -3.13341 -0.00091 0.00000 -0.00211 -0.00211 -3.13552 D19 3.13441 -0.00017 0.00000 -0.00040 -0.00040 3.13401 D20 -0.02781 -0.00046 0.00000 -0.00107 -0.00106 -0.02888 D21 -0.43004 0.00009 0.00000 0.00021 0.00022 -0.42983 D22 -2.57250 0.00005 0.00000 0.00012 0.00013 -2.57237 D23 1.69323 0.00049 0.00000 0.00112 0.00112 1.69435 D24 2.74528 -0.00034 0.00000 -0.00080 -0.00079 2.74448 D25 0.60282 -0.00039 0.00000 -0.00089 -0.00089 0.60194 D26 -1.41464 0.00005 0.00000 0.00011 0.00011 -1.41453 D27 0.50710 0.00012 0.00000 0.00028 0.00028 0.50737 D28 -2.61470 0.00042 0.00000 0.00096 0.00097 -2.61374 D29 0.70806 -0.00021 0.00000 -0.00048 -0.00048 0.70758 D30 -0.38961 -0.00056 0.00000 -0.00130 -0.00129 -0.39090 D31 -0.59902 -0.00009 0.00000 -0.00020 -0.00020 -0.59922 D32 1.78659 -0.00052 0.00000 -0.00121 -0.00121 1.78539 D33 -0.70293 -0.00151 0.00000 -0.00350 -0.00348 -0.70641 D34 -2.77028 -0.00048 0.00000 -0.00112 -0.00111 -2.77139 D35 1.45582 -0.00025 0.00000 -0.00057 -0.00057 1.45525 D36 0.59102 0.00059 0.00000 0.00137 0.00136 0.59238 D37 2.74419 0.00025 0.00000 0.00057 0.00056 2.74476 D38 -1.51523 -0.00008 0.00000 -0.00019 -0.00019 -1.51543 D39 -1.51936 0.00065 0.00000 0.00150 0.00149 -1.51787 D40 0.63381 0.00030 0.00000 0.00070 0.00070 0.63450 D41 2.65757 -0.00003 0.00000 -0.00007 -0.00006 2.65750 D42 2.74678 0.00050 0.00000 0.00115 0.00114 2.74793 D43 -1.38323 0.00015 0.00000 0.00035 0.00034 -1.38288 D44 0.64053 -0.00018 0.00000 -0.00041 -0.00041 0.64012 D45 -0.33361 -0.00042 0.00000 -0.00098 -0.00096 -0.33457 D46 0.47456 0.00068 0.00000 0.00156 0.00154 0.47610 D47 -1.70515 -0.00062 0.00000 -0.00143 -0.00143 -1.70658 D48 2.51352 0.00011 0.00000 0.00026 0.00026 2.51378 D49 0.72623 -0.00040 0.00000 -0.00094 -0.00094 0.72529 D50 1.17935 -0.00110 0.00000 -0.00254 -0.00254 1.17682 D51 -1.94756 -0.00136 0.00000 -0.00314 -0.00314 -1.95070 D52 -0.00243 0.00008 0.00000 0.00020 0.00020 -0.00223 D53 -3.12509 -0.00047 0.00000 -0.00109 -0.00109 -3.12618 D54 3.12466 0.00035 0.00000 0.00082 0.00082 3.12548 D55 0.00200 -0.00020 0.00000 -0.00047 -0.00047 0.00153 D56 3.11776 0.00053 0.00000 0.00123 0.00123 3.11899 D57 -0.01312 0.00034 0.00000 0.00079 0.00079 -0.01234 D58 -1.22586 0.00086 0.00000 0.00200 0.00200 -1.22385 D59 1.89661 0.00141 0.00000 0.00325 0.00325 1.89987 D60 0.01001 -0.00003 0.00000 -0.00006 -0.00006 0.00995 D61 -3.11768 -0.00042 0.00000 -0.00096 -0.00097 -3.11865 D62 0.01858 -0.00033 0.00000 -0.00076 -0.00076 0.01782 D63 2.04561 0.00010 0.00000 0.00024 0.00023 2.04584 D64 -2.00853 -0.00039 0.00000 -0.00089 -0.00089 -2.00942 D65 -0.01747 0.00022 0.00000 0.00050 0.00050 -0.01697 D66 -2.05114 0.00004 0.00000 0.00008 0.00008 -2.05105 D67 2.00902 0.00053 0.00000 0.00123 0.00123 2.01026 D68 1.13647 0.00048 0.00000 0.00111 0.00111 1.13758 D69 0.37205 -0.00049 0.00000 -0.00114 -0.00114 0.37091 D70 -0.86650 -0.00003 0.00000 -0.00006 -0.00006 -0.86655 D71 -1.63092 -0.00100 0.00000 -0.00231 -0.00230 -1.63322 D72 -3.00042 0.00014 0.00000 0.00032 0.00032 -3.00010 D73 2.51834 -0.00084 0.00000 -0.00193 -0.00193 2.51641 Item Value Threshold Converged? Maximum Force 0.021636 0.000450 NO RMS Force 0.002498 0.000300 NO Maximum Displacement 0.026231 0.001800 NO RMS Displacement 0.008096 0.001200 NO Predicted change in Energy=-6.465670D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997292 0.635883 1.279102 2 6 0 1.989769 1.380635 0.741275 3 6 0 1.736870 -1.388677 0.122227 4 6 0 0.800941 -0.756533 0.860602 5 1 0 0.314125 1.013064 2.036039 6 1 0 -0.135459 -1.225809 1.161862 7 6 0 2.918450 0.825080 -0.302472 8 1 0 2.553681 1.143615 -1.303256 9 1 0 3.927516 1.266942 -0.190634 10 6 0 3.023163 -0.714440 -0.270552 11 1 0 3.360139 -1.078016 -1.260372 12 1 0 3.808134 -1.021723 0.454205 13 1 0 1.627966 -2.421131 -0.199405 14 1 0 2.156614 2.419361 1.016703 15 6 0 -1.774172 -0.815207 -1.128527 16 1 0 -1.329282 -1.682204 -1.566894 17 6 0 -1.862792 0.499515 -1.416811 18 1 0 -1.520112 1.156609 -2.187071 19 8 0 -2.436983 -1.101202 0.078888 20 8 0 -2.587621 1.174861 -0.420877 21 6 0 -2.960562 0.169657 0.569393 22 1 0 -4.055792 0.110020 0.600597 23 1 0 -2.453171 0.410284 1.512446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352376 0.000000 3 C 2.446258 2.848906 0.000000 4 C 1.467146 2.448476 1.349358 0.000000 5 H 1.087170 2.149257 3.384559 2.179476 0.000000 6 H 2.182376 3.389252 2.147785 1.089872 2.445172 7 C 2.495599 1.503495 2.545038 2.887574 3.505208 8 H 3.057566 2.134077 3.018557 3.371193 4.022878 9 H 3.338348 2.153194 3.456750 3.869757 4.251955 10 C 2.885992 2.545788 1.504467 2.493903 3.955189 11 H 3.869034 3.453907 2.154783 3.339368 4.951479 12 H 3.365849 3.026579 2.129553 3.046095 4.341734 13 H 3.453848 3.933091 1.086863 2.139737 4.303149 14 H 2.143286 1.087498 3.934136 3.456663 2.532091 15 C 3.947576 4.741849 3.771030 3.254425 4.209280 16 H 4.345821 5.071954 3.512915 3.359680 4.790238 17 C 3.932763 4.502880 4.346432 3.722867 4.113986 18 H 4.315418 4.576534 4.734899 4.282022 4.606484 19 O 4.031405 5.118046 4.183966 3.348735 3.983611 20 O 4.004002 4.727096 5.056472 4.105463 3.805621 21 C 4.047921 5.099195 4.969329 3.884783 3.685914 22 H 5.125481 6.179243 6.002488 4.940280 4.687446 23 H 3.465695 4.612591 4.767117 3.517898 2.880177 6 7 8 9 10 6 H 0.000000 7 C 3.959391 0.000000 8 H 4.349994 1.111796 0.000000 9 H 4.954877 1.107232 1.772163 0.000000 10 C 3.505738 1.543407 2.176984 2.179476 0.000000 11 H 4.255380 2.175877 2.363866 2.639145 1.107016 12 H 4.011776 2.185127 3.057942 2.380768 1.111700 13 H 2.528144 3.494834 3.844848 4.346250 2.205546 14 H 4.308356 2.205073 2.677200 2.433480 3.496948 15 C 2.846025 5.039208 4.753717 6.142006 4.874495 16 H 3.013240 5.092000 4.809590 6.182675 4.643365 17 C 3.551053 4.920165 4.464638 5.968259 5.163347 18 H 4.336881 4.833473 4.168583 5.802981 5.274013 19 O 2.546640 5.704092 5.644134 6.796145 5.484969 20 O 3.779071 5.518441 5.216566 6.519854 5.922242 21 C 3.206175 5.979341 5.904430 7.016217 6.106726 22 H 4.179530 7.068726 6.955437 8.105412 7.179849 23 H 2.858583 5.685094 5.790899 6.659392 5.868076 11 12 13 14 15 11 H 0.000000 12 H 1.773032 0.000000 13 H 2.435166 2.671831 0.000000 14 H 4.343408 3.858106 5.018840 0.000000 15 C 5.142723 5.806017 3.875152 5.524086 0.000000 16 H 4.738107 5.560046 3.340861 5.970702 1.068540 17 C 5.458213 6.162326 4.711438 5.075769 1.348872 18 H 5.446941 6.333378 5.163471 5.037562 2.252359 19 O 5.949855 6.256889 4.282927 5.863019 1.406756 20 O 6.415299 6.818829 5.545393 5.111085 2.263369 21 C 6.697462 6.873711 5.325207 5.607740 2.293558 22 H 7.737613 7.946294 6.273104 6.640797 3.008605 23 H 6.610456 6.509566 5.253858 5.052946 2.989583 16 17 18 19 20 16 H 0.000000 17 C 2.251012 0.000000 18 H 2.912026 1.068879 0.000000 19 O 2.067163 2.264753 3.327602 0.000000 20 O 3.325597 1.404761 2.063819 2.335149 0.000000 21 C 3.264075 2.293232 3.262984 1.459388 1.459505 22 H 3.917134 3.005144 3.911025 2.088009 2.081543 23 H 3.888954 2.989491 3.887676 2.083253 2.083361 21 22 23 21 C 0.000000 22 H 1.097295 0.000000 23 H 1.097587 1.868160 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 1.139685 0.872660 1.022179 2 6 0 2.088654 1.458984 0.257586 3 6 0 1.763720 -1.371282 0.274194 4 6 0 0.898296 -0.571666 0.931784 5 1 0 0.525783 1.420883 1.732471 6 1 0 -0.012748 -0.941260 1.402124 7 6 0 2.921609 0.668758 -0.713098 8 1 0 2.475918 0.774167 -1.726182 9 1 0 3.939778 1.098436 -0.781448 10 6 0 3.017183 -0.830155 -0.357810 11 1 0 3.266555 -1.406269 -1.269616 12 1 0 3.858308 -0.994569 0.350253 13 1 0 1.620332 -2.445594 0.193183 14 1 0 2.285915 2.528020 0.287595 15 6 0 -1.836129 -0.990375 -0.782534 16 1 0 -1.436357 -1.942340 -1.057713 17 6 0 -1.939015 0.233600 -1.339989 18 1 0 -1.657800 0.701008 -2.259200 19 8 0 -2.396599 -0.993428 0.507747 20 8 0 -2.572003 1.125315 -0.458216 21 6 0 -2.867361 0.366047 0.752747 22 1 0 -3.956445 0.342464 0.884650 23 1 0 -2.280281 0.790536 1.577273 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0584797 0.5709910 0.5375843 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 348.7841935847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001660 0.000801 0.000008 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574070616299E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9984 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 0.009266268 0.003881433 -0.005525985 2 6 -0.008375755 -0.007433847 0.004814679 3 6 -0.005329606 0.004906827 0.004908651 4 6 0.006950775 -0.001334384 -0.004808252 5 1 0.000973395 0.001455131 -0.001188549 6 1 0.000942532 -0.000972269 -0.000683136 7 6 -0.001315777 -0.001360556 0.000687121 8 1 -0.000195198 0.000689938 0.000528955 9 1 -0.000096173 -0.000248538 -0.000002983 10 6 -0.001974478 0.000595033 0.000665648 11 1 0.000167065 -0.000104854 0.000233864 12 1 -0.000125438 0.000187363 -0.000103827 13 1 -0.000175512 0.000735539 0.000416873 14 1 -0.000584394 -0.001065334 -0.000017593 15 6 -0.001042577 0.004569013 0.000137019 16 1 -0.000340505 0.000609999 -0.000160852 17 6 -0.000018979 -0.003885684 0.002615798 18 1 -0.000173414 -0.000886164 0.000015017 19 8 0.000413083 0.001334378 -0.000988976 20 8 0.000222338 -0.001491880 -0.000364433 21 6 0.000789732 0.000331535 -0.001349450 22 1 0.000211108 -0.000492900 0.000049986 23 1 -0.000188487 -0.000019778 0.000120423 ------------------------------------------------------------------- Cartesian Forces: Max 0.009266268 RMS 0.002697576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013536072 RMS 0.001590340 Search for a local minimum. Step number 80 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 66 68 80 69 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 -1 1 1 1 -1 1 1 ITU= 1 1 1 0 1 0 1 0 -1 1 -1 1 1 -1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 0 0 0 0 0 0 0 0 0 1 0 -1 1 ITU= 0 0 -1 -1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00837534 RMS(Int)= 0.00001610 Iteration 2 RMS(Cart)= 0.00001645 RMS(Int)= 0.00000758 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55562 -0.01354 0.00000 -0.05000 -0.04999 2.50564 R2 2.77250 -0.00202 0.00000 -0.00745 -0.00743 2.76508 R3 2.05445 -0.00061 0.00000 -0.00224 -0.00224 2.05222 R4 2.84119 -0.00193 0.00000 -0.00715 -0.00715 2.83404 R5 2.05507 -0.00111 0.00000 -0.00411 -0.00411 2.05097 R6 2.54992 -0.01011 0.00000 -0.03734 -0.03733 2.51259 R7 2.84303 -0.00239 0.00000 -0.00882 -0.00884 2.83419 R8 2.05387 -0.00080 0.00000 -0.00297 -0.00297 2.05090 R9 2.05956 -0.00023 0.00000 -0.00086 -0.00086 2.05870 R10 5.44275 0.00051 0.00000 0.00187 0.00187 5.44462 R11 5.40194 0.00050 0.00000 0.00184 0.00184 5.40377 R12 2.10099 -0.00032 0.00000 -0.00118 -0.00119 2.09980 R13 2.09237 -0.00019 0.00000 -0.00069 -0.00069 2.09167 R14 2.91662 -0.00251 0.00000 -0.00928 -0.00930 2.90732 R15 7.87748 -0.00047 0.00000 -0.00174 -0.00175 7.87573 R16 2.09196 0.00011 0.00000 0.00041 0.00041 2.09237 R17 2.10081 -0.00021 0.00000 -0.00077 -0.00077 2.10004 R18 8.95373 -0.00029 0.00000 -0.00107 -0.00107 8.95266 R19 2.01925 -0.00063 0.00000 -0.00233 -0.00233 2.01692 R20 2.54900 -0.00499 0.00000 -0.01842 -0.01842 2.53058 R21 2.65838 -0.00185 0.00000 -0.00682 -0.00682 2.65157 R22 2.01989 -0.00076 0.00000 -0.00282 -0.00282 2.01707 R23 2.65461 -0.00169 0.00000 -0.00626 -0.00625 2.64836 R24 2.75784 -0.00180 0.00000 -0.00663 -0.00663 2.75121 R25 2.75806 -0.00187 0.00000 -0.00689 -0.00690 2.75117 R26 2.07359 -0.00018 0.00000 -0.00067 -0.00067 2.07291 R27 2.07414 0.00006 0.00000 0.00024 0.00024 2.07438 A1 2.10299 0.00119 0.00000 0.00438 0.00441 2.10740 A2 2.14956 -0.00150 0.00000 -0.00555 -0.00557 2.14400 A3 2.03060 0.00032 0.00000 0.00117 0.00116 2.03176 A4 2.12456 0.00038 0.00000 0.00139 0.00139 2.12596 A5 2.13871 -0.00069 0.00000 -0.00253 -0.00253 2.13617 A6 2.01972 0.00031 0.00000 0.00113 0.00113 2.02085 A7 2.12461 -0.00030 0.00000 -0.00110 -0.00111 2.12350 A8 2.13822 -0.00016 0.00000 -0.00061 -0.00061 2.13761 A9 2.01987 0.00046 0.00000 0.00168 0.00169 2.02156 A10 2.10351 0.00081 0.00000 0.00300 0.00303 2.10654 A11 2.03173 0.00019 0.00000 0.00071 0.00071 2.03244 A12 2.14776 -0.00100 0.00000 -0.00369 -0.00371 2.14405 A13 1.98732 0.00038 0.00000 0.00140 0.00141 1.98872 A14 2.07611 0.00019 0.00000 0.00069 0.00069 2.07680 A15 1.89270 0.00021 0.00000 0.00077 0.00077 1.89347 A16 1.92340 0.00049 0.00000 0.00179 0.00181 1.92520 A17 1.97809 -0.00101 0.00000 -0.00371 -0.00374 1.97435 A18 1.85000 -0.00023 0.00000 -0.00085 -0.00085 1.84914 A19 1.90356 0.00051 0.00000 0.00187 0.00189 1.90545 A20 1.91149 0.00009 0.00000 0.00033 0.00033 1.91182 A21 2.10874 -0.00003 0.00000 -0.00013 -0.00013 2.10861 A22 1.97623 -0.00112 0.00000 -0.00414 -0.00417 1.97207 A23 1.92464 0.00077 0.00000 0.00284 0.00286 1.92750 A24 1.88559 0.00014 0.00000 0.00050 0.00051 1.88610 A25 1.90685 0.00025 0.00000 0.00094 0.00095 1.90780 A26 1.91463 0.00021 0.00000 0.00079 0.00079 1.91542 A27 1.85168 -0.00020 0.00000 -0.00073 -0.00074 1.85094 A28 1.36786 -0.00025 0.00000 -0.00092 -0.00092 1.36693 A29 2.38988 0.00017 0.00000 0.00064 0.00063 2.39051 A30 1.96420 -0.00070 0.00000 -0.00260 -0.00260 1.96159 A31 1.92905 0.00053 0.00000 0.00196 0.00196 1.93101 A32 1.85675 -0.00029 0.00000 -0.00107 -0.00107 1.85568 A33 2.39225 -0.00007 0.00000 -0.00027 -0.00027 2.39198 A34 1.92939 0.00068 0.00000 0.00250 0.00251 1.93190 A35 1.96143 -0.00060 0.00000 -0.00223 -0.00224 1.95920 A36 1.73007 -0.00069 0.00000 -0.00253 -0.00253 1.72754 A37 1.85509 -0.00045 0.00000 -0.00167 -0.00167 1.85342 A38 1.85644 -0.00058 0.00000 -0.00215 -0.00215 1.85429 A39 1.85463 -0.00018 0.00000 -0.00066 -0.00067 1.85396 A40 1.89686 -0.00025 0.00000 -0.00092 -0.00092 1.89595 A41 1.89003 0.00009 0.00000 0.00035 0.00035 1.89038 A42 1.88785 0.00013 0.00000 0.00047 0.00046 1.88832 A43 1.89004 0.00003 0.00000 0.00012 0.00012 1.89017 A44 2.03632 0.00015 0.00000 0.00054 0.00054 2.03685 A45 0.88028 -0.00039 0.00000 -0.00145 -0.00145 0.87883 A46 2.27344 0.00026 0.00000 0.00097 0.00098 2.27442 A47 1.71526 0.00048 0.00000 0.00178 0.00179 1.71705 D1 0.00706 0.00020 0.00000 0.00073 0.00073 0.00779 D2 3.12639 0.00012 0.00000 0.00043 0.00043 3.12682 D3 3.13944 0.00019 0.00000 0.00071 0.00072 3.14016 D4 -0.02441 0.00011 0.00000 0.00041 0.00041 -0.02400 D5 0.20755 0.00014 0.00000 0.00053 0.00053 0.20808 D6 -2.91412 -0.00023 0.00000 -0.00085 -0.00084 -2.91496 D7 -2.92545 0.00016 0.00000 0.00058 0.00058 -2.92487 D8 0.23607 -0.00021 0.00000 -0.00079 -0.00079 0.23528 D9 2.32963 0.00049 0.00000 0.00181 0.00180 2.33144 D10 -0.82081 0.00049 0.00000 0.00181 0.00181 -0.81900 D11 1.70580 0.00004 0.00000 0.00015 0.00014 1.70595 D12 -2.55957 0.00015 0.00000 0.00055 0.00055 -2.55902 D13 -0.41056 -0.00009 0.00000 -0.00035 -0.00035 -0.41092 D14 -1.41496 0.00013 0.00000 0.00048 0.00048 -1.41448 D15 0.60285 0.00024 0.00000 0.00088 0.00088 0.60374 D16 2.75186 -0.00001 0.00000 -0.00002 -0.00002 2.75184 D17 0.02737 0.00024 0.00000 0.00090 0.00090 0.02827 D18 -3.13552 0.00066 0.00000 0.00243 0.00243 -3.13309 D19 3.13401 -0.00003 0.00000 -0.00010 -0.00010 3.13391 D20 -0.02888 0.00039 0.00000 0.00143 0.00143 -0.02745 D21 -0.42983 0.00005 0.00000 0.00019 0.00019 -0.42964 D22 -2.57237 -0.00005 0.00000 -0.00020 -0.00019 -2.57257 D23 1.69435 -0.00031 0.00000 -0.00114 -0.00114 1.69320 D24 2.74448 0.00031 0.00000 0.00116 0.00116 2.74565 D25 0.60194 0.00021 0.00000 0.00077 0.00078 0.60272 D26 -1.41453 -0.00004 0.00000 -0.00017 -0.00017 -1.41470 D27 0.50737 -0.00027 0.00000 -0.00100 -0.00100 0.50638 D28 -2.61374 -0.00068 0.00000 -0.00250 -0.00249 -2.61623 D29 0.70758 -0.00058 0.00000 -0.00213 -0.00213 0.70546 D30 -0.39090 -0.00059 0.00000 -0.00219 -0.00218 -0.39308 D31 -0.59922 0.00051 0.00000 0.00189 0.00188 -0.59733 D32 1.78539 0.00065 0.00000 0.00239 0.00239 1.78778 D33 -0.70641 0.00058 0.00000 0.00213 0.00215 -0.70426 D34 -2.77139 0.00003 0.00000 0.00010 0.00011 -2.77129 D35 1.45525 -0.00021 0.00000 -0.00077 -0.00077 1.45448 D36 0.59238 -0.00037 0.00000 -0.00137 -0.00138 0.59100 D37 2.74476 0.00003 0.00000 0.00011 0.00010 2.74485 D38 -1.51543 0.00005 0.00000 0.00020 0.00020 -1.51523 D39 -1.51787 -0.00033 0.00000 -0.00122 -0.00122 -1.51909 D40 0.63450 0.00007 0.00000 0.00026 0.00026 0.63476 D41 2.65750 0.00010 0.00000 0.00035 0.00036 2.65786 D42 2.74793 -0.00039 0.00000 -0.00144 -0.00144 2.74649 D43 -1.38288 0.00001 0.00000 0.00004 0.00004 -1.38285 D44 0.64012 0.00004 0.00000 0.00014 0.00014 0.64026 D45 -0.33457 0.00095 0.00000 0.00350 0.00351 -0.33106 D46 0.47610 -0.00022 0.00000 -0.00081 -0.00082 0.47528 D47 -1.70658 0.00050 0.00000 0.00184 0.00184 -1.70474 D48 2.51378 0.00022 0.00000 0.00083 0.00082 2.51460 D49 0.72529 -0.00028 0.00000 -0.00105 -0.00106 0.72424 D50 1.17682 0.00105 0.00000 0.00388 0.00388 1.18070 D51 -1.95070 0.00125 0.00000 0.00461 0.00461 -1.94609 D52 -0.00223 0.00007 0.00000 0.00026 0.00026 -0.00198 D53 -3.12618 0.00006 0.00000 0.00022 0.00022 -3.12596 D54 3.12548 -0.00013 0.00000 -0.00049 -0.00049 3.12499 D55 0.00153 -0.00014 0.00000 -0.00052 -0.00052 0.00101 D56 3.11899 -0.00020 0.00000 -0.00073 -0.00073 3.11826 D57 -0.01234 -0.00005 0.00000 -0.00020 -0.00020 -0.01254 D58 -1.22385 -0.00088 0.00000 -0.00326 -0.00326 -1.22711 D59 1.89987 -0.00087 0.00000 -0.00320 -0.00319 1.89668 D60 0.00995 0.00027 0.00000 0.00101 0.00101 0.01096 D61 -3.11865 0.00027 0.00000 0.00098 0.00098 -3.11767 D62 0.01782 0.00021 0.00000 0.00078 0.00078 0.01859 D63 2.04584 0.00014 0.00000 0.00052 0.00052 2.04636 D64 -2.00942 0.00022 0.00000 0.00081 0.00081 -2.00861 D65 -0.01697 -0.00029 0.00000 -0.00107 -0.00107 -0.01804 D66 -2.05105 0.00003 0.00000 0.00011 0.00011 -2.05094 D67 2.01026 -0.00026 0.00000 -0.00095 -0.00094 2.00931 D68 1.13758 -0.00025 0.00000 -0.00092 -0.00092 1.13665 D69 0.37091 -0.00001 0.00000 -0.00005 -0.00005 0.37086 D70 -0.86655 -0.00010 0.00000 -0.00038 -0.00038 -0.86694 D71 -1.63322 0.00013 0.00000 0.00049 0.00049 -1.63273 D72 -3.00010 -0.00040 0.00000 -0.00148 -0.00148 -3.00158 D73 2.51641 -0.00016 0.00000 -0.00060 -0.00060 2.51581 Item Value Threshold Converged? Maximum Force 0.013536 0.000450 NO RMS Force 0.001590 0.000300 NO Maximum Displacement 0.026527 0.001800 NO RMS Displacement 0.008378 0.001200 NO Predicted change in Energy=-1.074826D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.009681 0.635593 1.268250 2 6 0 1.981287 1.369436 0.743336 3 6 0 1.733092 -1.380888 0.125610 4 6 0 0.813250 -0.753427 0.852270 5 1 0 0.328163 1.014461 2.024133 6 1 0 -0.122306 -1.222772 1.154398 7 6 0 2.910784 0.821840 -0.298442 8 1 0 2.546999 1.141789 -1.298435 9 1 0 3.918620 1.265250 -0.185268 10 6 0 3.017206 -0.712630 -0.266631 11 1 0 3.356071 -1.076711 -1.255862 12 1 0 3.801076 -1.019656 0.458803 13 1 0 1.620435 -2.412337 -0.192627 14 1 0 2.142685 2.405819 1.022246 15 6 0 -1.776044 -0.810176 -1.129544 16 1 0 -1.332970 -1.676656 -1.567767 17 6 0 -1.864951 0.494928 -1.415985 18 1 0 -1.524923 1.150610 -2.186552 19 8 0 -2.432383 -1.097570 0.076877 20 8 0 -2.584812 1.172027 -0.422302 21 6 0 -2.952907 0.170301 0.567934 22 1 0 -4.047600 0.109619 0.603138 23 1 0 -2.441741 0.411734 1.508888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325925 0.000000 3 C 2.427991 2.829747 0.000000 4 C 1.463216 2.425433 1.329605 0.000000 5 H 1.085987 2.121148 3.363913 2.175776 0.000000 6 H 2.178962 3.363572 2.127418 1.089418 2.442247 7 C 2.470506 1.499709 2.533533 2.864481 3.478705 8 H 3.034378 2.130888 3.009027 3.350113 3.997362 9 H 3.312266 2.150911 3.446044 3.846409 4.223237 10 C 2.864213 2.535381 1.499790 2.472048 3.932098 11 H 3.848203 3.445353 2.152917 3.318835 4.929462 12 H 3.344688 3.016679 2.125574 3.025359 4.318450 13 H 3.434684 3.912550 1.085290 2.120221 4.280997 14 H 2.116109 1.085325 3.912910 3.431782 2.496427 15 C 3.949674 4.730319 3.770299 3.261173 4.207453 16 H 4.344824 5.060056 3.515073 3.363806 4.785730 17 C 3.935532 4.496774 4.340635 3.725068 4.112672 18 H 4.315683 4.574455 4.729613 4.280987 4.602427 19 O 4.033736 5.100075 4.175383 3.354669 3.984105 20 O 4.008255 4.716666 5.045976 4.108374 3.807268 21 C 4.050808 5.080843 4.955848 3.888196 3.687620 22 H 5.127877 6.160704 5.988827 4.943156 4.688845 23 H 3.467035 4.589819 4.749335 3.519051 2.881167 6 7 8 9 10 6 H 0.000000 7 C 3.935838 0.000000 8 H 4.328132 1.111168 0.000000 9 H 4.930927 1.106866 1.770799 0.000000 10 C 3.483691 1.538485 2.173610 2.175126 0.000000 11 H 4.234359 2.172425 2.361810 2.635794 1.107232 12 H 3.989741 2.181089 3.054904 2.376855 1.111293 13 H 2.503335 3.483691 3.835771 4.336629 2.201238 14 H 4.279524 2.200722 2.673351 2.431652 3.485787 15 C 2.849820 5.031954 4.746302 6.134186 4.871281 16 H 3.013619 5.085579 4.803158 6.176189 4.641802 17 C 3.548827 4.915630 4.460667 5.963032 5.158940 18 H 4.331539 4.832033 4.167658 5.800900 5.271499 19 O 2.552094 5.689853 5.630316 6.781362 5.473956 20 O 3.779548 5.508134 5.206150 6.508417 5.912594 21 C 3.208878 5.963052 5.888641 6.998865 6.092480 22 H 4.181757 7.052604 6.940468 8.088123 7.165478 23 H 2.859554 5.664287 5.770751 6.637231 5.849509 11 12 13 14 15 11 H 0.000000 12 H 1.772389 0.000000 13 H 2.434502 2.668167 0.000000 14 H 4.334754 3.847285 4.996327 0.000000 15 C 5.140583 5.802671 3.870504 5.507201 0.000000 16 H 4.737544 5.558513 3.339886 5.954406 1.067306 17 C 5.454792 6.157325 4.700714 5.065335 1.339123 18 H 5.445296 6.330421 5.153990 5.032224 2.241654 19 O 5.939935 6.245634 4.269260 5.839410 1.403149 20 O 6.406694 6.808772 5.530327 5.094918 2.254645 21 C 6.684645 6.858878 5.306971 5.582921 2.286433 22 H 7.725129 7.930814 6.254609 6.615725 3.001363 23 H 6.593476 6.490325 5.231807 5.022963 2.982874 16 17 18 19 20 16 H 0.000000 17 C 2.240942 0.000000 18 H 2.900548 1.067386 0.000000 19 O 2.061287 2.255364 3.316762 0.000000 20 O 3.315750 1.401452 2.058252 2.328838 0.000000 21 C 3.255253 2.285818 3.253819 1.455878 1.455856 22 H 3.908047 2.998213 3.902555 2.084031 2.078458 23 H 3.880278 2.982363 3.878501 2.080563 2.080387 21 22 23 21 C 0.000000 22 H 1.096939 0.000000 23 H 1.097714 1.868272 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 1.152025 0.872108 1.007707 2 6 0 2.079854 1.449658 0.256943 3 6 0 1.760220 -1.361909 0.276675 4 6 0 0.910817 -0.568567 0.922407 5 1 0 0.540842 1.423092 1.716396 6 1 0 0.001540 -0.937201 1.395859 7 6 0 2.912273 0.665712 -0.713435 8 1 0 2.465888 0.770514 -1.725587 9 1 0 3.929172 1.097199 -0.783353 10 6 0 3.010366 -0.827597 -0.356584 11 1 0 3.260170 -1.405965 -1.267107 12 1 0 3.851688 -0.990034 0.351062 13 1 0 1.613383 -2.434589 0.201507 14 1 0 2.271895 2.517384 0.288765 15 6 0 -1.839982 -0.987285 -0.778483 16 1 0 -1.442364 -1.939184 -1.052216 17 6 0 -1.944167 0.226552 -1.334357 18 1 0 -1.667266 0.690728 -2.254779 19 8 0 -2.391883 -0.989500 0.511567 20 8 0 -2.570979 1.121097 -0.456312 21 6 0 -2.859317 0.367546 0.755521 22 1 0 -3.947298 0.343940 0.893415 23 1 0 -2.267287 0.794029 1.575635 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0764824 0.5728769 0.5395373 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 349.5602178839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001014 -0.000852 -0.000039 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.570315778414E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9985 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 -0.015230753 -0.009305724 0.009799202 2 6 0.014300279 0.012201362 -0.006696539 3 6 0.009302309 -0.008516779 -0.007739915 4 6 -0.012363514 0.004399238 0.007910365 5 1 -0.001231901 0.001119891 0.000620072 6 1 -0.000791385 -0.000890371 0.000141201 7 6 0.002031508 0.000647748 -0.002244575 8 1 -0.000268170 0.000888662 -0.000049533 9 1 0.000333660 0.000099058 -0.000059092 10 6 0.002231371 -0.000866468 -0.001324457 11 1 0.000291719 -0.000294622 0.000110792 12 1 0.000394370 -0.000041687 0.000106773 13 1 0.000291674 -0.001263261 -0.000620777 14 1 0.000814265 0.001758132 -0.000033635 15 6 0.001419188 -0.007395965 0.000085561 16 1 0.000217842 -0.000493033 -0.000760362 17 6 0.000838300 0.007175861 -0.002580234 18 1 0.000272055 0.000062059 -0.001072363 19 8 -0.000399632 -0.001951193 0.001532873 20 8 -0.000985199 0.002231611 0.000454659 21 6 -0.000924912 0.000801889 0.001660804 22 1 -0.000271695 -0.000395256 0.000322063 23 1 -0.000271378 0.000028848 0.000437118 ------------------------------------------------------------------- Cartesian Forces: Max 0.015230753 RMS 0.004553066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021855113 RMS 0.002566548 Search for a local minimum. Step number 81 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 66 68 81 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 -1 1 1 1 -1 1 ITU= 1 1 1 1 0 1 0 1 0 -1 1 -1 1 1 -1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 0 -1 0 0 0 0 0 0 0 0 0 1 0 -1 ITU= 1 0 0 -1 -1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00830107 RMS(Int)= 0.00001674 Iteration 2 RMS(Cart)= 0.00001717 RMS(Int)= 0.00000813 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50564 0.02186 0.00000 0.05000 0.05001 2.55565 R2 2.76508 0.00314 0.00000 0.00719 0.00721 2.77229 R3 2.05222 0.00101 0.00000 0.00231 0.00231 2.05452 R4 2.83404 0.00321 0.00000 0.00734 0.00733 2.84137 R5 2.05097 0.00179 0.00000 0.00410 0.00410 2.05506 R6 2.51259 0.01691 0.00000 0.03870 0.03871 2.55130 R7 2.83419 0.00375 0.00000 0.00859 0.00858 2.84277 R8 2.05090 0.00135 0.00000 0.00309 0.00309 2.05399 R9 2.05870 0.00042 0.00000 0.00097 0.00096 2.05967 R10 5.44462 -0.00051 0.00000 -0.00116 -0.00115 5.44346 R11 5.40377 0.00009 0.00000 0.00020 0.00020 5.40398 R12 2.09980 0.00053 0.00000 0.00122 0.00122 2.10102 R13 2.09167 0.00034 0.00000 0.00077 0.00077 2.09245 R14 2.90732 0.00404 0.00000 0.00923 0.00921 2.91652 R15 7.87573 0.00061 0.00000 0.00140 0.00140 7.87713 R16 2.09237 -0.00021 0.00000 -0.00049 -0.00049 2.09188 R17 2.10004 0.00036 0.00000 0.00082 0.00082 2.10086 R18 8.95266 0.00048 0.00000 0.00111 0.00111 8.95377 R19 2.01692 0.00100 0.00000 0.00230 0.00230 2.01921 R20 2.53058 0.00757 0.00000 0.01733 0.01733 2.54790 R21 2.65157 0.00286 0.00000 0.00655 0.00655 2.65812 R22 2.01707 0.00119 0.00000 0.00271 0.00271 2.01978 R23 2.64836 0.00262 0.00000 0.00599 0.00599 2.65435 R24 2.75121 0.00283 0.00000 0.00648 0.00648 2.75769 R25 2.75117 0.00290 0.00000 0.00664 0.00664 2.75781 R26 2.07291 0.00030 0.00000 0.00069 0.00069 2.07361 R27 2.07438 -0.00013 0.00000 -0.00030 -0.00030 2.07408 A1 2.10740 -0.00198 0.00000 -0.00453 -0.00449 2.10290 A2 2.14400 0.00139 0.00000 0.00317 0.00315 2.14714 A3 2.03176 0.00059 0.00000 0.00136 0.00135 2.03311 A4 2.12596 -0.00049 0.00000 -0.00112 -0.00112 2.12483 A5 2.13617 0.00100 0.00000 0.00229 0.00229 2.13846 A6 2.02085 -0.00051 0.00000 -0.00117 -0.00117 2.01968 A7 2.12350 0.00055 0.00000 0.00127 0.00126 2.12476 A8 2.13761 0.00022 0.00000 0.00050 0.00050 2.13811 A9 2.02156 -0.00076 0.00000 -0.00173 -0.00173 2.01983 A10 2.10654 -0.00145 0.00000 -0.00333 -0.00330 2.10325 A11 2.03244 0.00049 0.00000 0.00112 0.00112 2.03355 A12 2.14405 0.00096 0.00000 0.00219 0.00217 2.14621 A13 1.98872 -0.00125 0.00000 -0.00287 -0.00287 1.98586 A14 2.07680 -0.00129 0.00000 -0.00295 -0.00294 2.07386 A15 1.89347 -0.00079 0.00000 -0.00180 -0.00180 1.89167 A16 1.92520 -0.00073 0.00000 -0.00167 -0.00165 1.92355 A17 1.97435 0.00162 0.00000 0.00371 0.00368 1.97803 A18 1.84914 0.00034 0.00000 0.00078 0.00078 1.84992 A19 1.90545 -0.00018 0.00000 -0.00041 -0.00040 1.90505 A20 1.91182 -0.00035 0.00000 -0.00080 -0.00079 1.91103 A21 2.10861 0.00022 0.00000 0.00050 0.00049 2.10910 A22 1.97207 0.00184 0.00000 0.00420 0.00417 1.97623 A23 1.92750 -0.00115 0.00000 -0.00262 -0.00261 1.92488 A24 1.88610 -0.00014 0.00000 -0.00033 -0.00032 1.88578 A25 1.90780 -0.00030 0.00000 -0.00069 -0.00068 1.90712 A26 1.91542 -0.00052 0.00000 -0.00120 -0.00119 1.91423 A27 1.85094 0.00018 0.00000 0.00041 0.00040 1.85134 A28 1.36693 0.00034 0.00000 0.00078 0.00078 1.36771 A29 2.39051 -0.00045 0.00000 -0.00104 -0.00104 2.38947 A30 1.96159 0.00128 0.00000 0.00293 0.00293 1.96452 A31 1.93101 -0.00082 0.00000 -0.00188 -0.00188 1.92913 A32 1.85568 0.00060 0.00000 0.00138 0.00139 1.85707 A33 2.39198 -0.00052 0.00000 -0.00118 -0.00118 2.39080 A34 1.93190 -0.00098 0.00000 -0.00224 -0.00224 1.92966 A35 1.95920 0.00150 0.00000 0.00344 0.00344 1.96264 A36 1.72754 0.00100 0.00000 0.00230 0.00230 1.72984 A37 1.85342 0.00068 0.00000 0.00157 0.00156 1.85498 A38 1.85429 0.00086 0.00000 0.00196 0.00196 1.85624 A39 1.85396 0.00027 0.00000 0.00062 0.00061 1.85458 A40 1.89595 -0.00004 0.00000 -0.00009 -0.00009 1.89585 A41 1.89038 0.00015 0.00000 0.00035 0.00035 1.89073 A42 1.88832 0.00020 0.00000 0.00045 0.00045 1.88877 A43 1.89017 -0.00011 0.00000 -0.00025 -0.00025 1.88992 A44 2.03685 -0.00041 0.00000 -0.00093 -0.00093 2.03592 A45 0.87883 0.00121 0.00000 0.00276 0.00276 0.88159 A46 2.27442 -0.00058 0.00000 -0.00132 -0.00131 2.27311 A47 1.71705 -0.00113 0.00000 -0.00259 -0.00259 1.71445 D1 0.00779 -0.00004 0.00000 -0.00009 -0.00008 0.00771 D2 3.12682 -0.00012 0.00000 -0.00028 -0.00028 3.12654 D3 3.14016 0.00009 0.00000 0.00021 0.00022 3.14038 D4 -0.02400 0.00001 0.00000 0.00002 0.00002 -0.02397 D5 0.20808 -0.00029 0.00000 -0.00067 -0.00066 0.20741 D6 -2.91496 0.00004 0.00000 0.00009 0.00010 -2.91487 D7 -2.92487 -0.00042 0.00000 -0.00096 -0.00096 -2.92583 D8 0.23528 -0.00009 0.00000 -0.00020 -0.00020 0.23508 D9 2.33144 0.00006 0.00000 0.00013 0.00013 2.33156 D10 -0.81900 0.00017 0.00000 0.00039 0.00039 -0.81861 D11 1.70595 0.00016 0.00000 0.00036 0.00035 1.70630 D12 -2.55902 -0.00028 0.00000 -0.00064 -0.00064 -2.55966 D13 -0.41092 -0.00012 0.00000 -0.00027 -0.00027 -0.41119 D14 -1.41448 0.00022 0.00000 0.00050 0.00049 -1.41399 D15 0.60374 -0.00022 0.00000 -0.00051 -0.00050 0.60323 D16 2.75184 -0.00006 0.00000 -0.00013 -0.00013 2.75171 D17 0.02827 -0.00061 0.00000 -0.00139 -0.00139 0.02688 D18 -3.13309 -0.00097 0.00000 -0.00222 -0.00221 -3.13530 D19 3.13391 -0.00012 0.00000 -0.00028 -0.00027 3.13364 D20 -0.02745 -0.00048 0.00000 -0.00110 -0.00110 -0.02855 D21 -0.42964 0.00013 0.00000 0.00030 0.00031 -0.42933 D22 -2.57257 0.00007 0.00000 0.00015 0.00016 -2.57241 D23 1.69320 0.00055 0.00000 0.00127 0.00126 1.69447 D24 2.74565 -0.00034 0.00000 -0.00078 -0.00077 2.74487 D25 0.60272 -0.00041 0.00000 -0.00093 -0.00092 0.60179 D26 -1.41470 0.00008 0.00000 0.00019 0.00018 -1.41452 D27 0.50638 0.00016 0.00000 0.00038 0.00038 0.50675 D28 -2.61623 0.00053 0.00000 0.00122 0.00122 -2.61501 D29 0.70546 -0.00013 0.00000 -0.00029 -0.00029 0.70517 D30 -0.39308 -0.00043 0.00000 -0.00098 -0.00097 -0.39406 D31 -0.59733 -0.00013 0.00000 -0.00030 -0.00031 -0.59764 D32 1.78778 -0.00058 0.00000 -0.00133 -0.00133 1.78644 D33 -0.70426 -0.00153 0.00000 -0.00350 -0.00348 -0.70774 D34 -2.77129 -0.00047 0.00000 -0.00106 -0.00106 -2.77235 D35 1.45448 -0.00015 0.00000 -0.00034 -0.00035 1.45413 D36 0.59100 0.00060 0.00000 0.00138 0.00137 0.59237 D37 2.74485 0.00018 0.00000 0.00041 0.00041 2.74526 D38 -1.51523 -0.00007 0.00000 -0.00017 -0.00017 -1.51540 D39 -1.51909 0.00066 0.00000 0.00151 0.00150 -1.51759 D40 0.63476 0.00024 0.00000 0.00054 0.00054 0.63530 D41 2.65786 -0.00002 0.00000 -0.00004 -0.00003 2.65783 D42 2.74649 0.00054 0.00000 0.00125 0.00124 2.74772 D43 -1.38285 0.00012 0.00000 0.00028 0.00027 -1.38257 D44 0.64026 -0.00013 0.00000 -0.00030 -0.00030 0.63996 D45 -0.33106 -0.00040 0.00000 -0.00091 -0.00089 -0.33196 D46 0.47528 0.00081 0.00000 0.00185 0.00183 0.47711 D47 -1.70474 -0.00052 0.00000 -0.00119 -0.00119 -1.70593 D48 2.51460 0.00015 0.00000 0.00035 0.00035 2.51495 D49 0.72424 -0.00029 0.00000 -0.00067 -0.00068 0.72356 D50 1.18070 -0.00113 0.00000 -0.00258 -0.00258 1.17812 D51 -1.94609 -0.00146 0.00000 -0.00333 -0.00333 -1.94942 D52 -0.00198 0.00006 0.00000 0.00013 0.00013 -0.00185 D53 -3.12596 -0.00050 0.00000 -0.00115 -0.00115 -3.12710 D54 3.12499 0.00039 0.00000 0.00090 0.00090 3.12589 D55 0.00101 -0.00017 0.00000 -0.00038 -0.00038 0.00063 D56 3.11826 0.00056 0.00000 0.00127 0.00127 3.11954 D57 -0.01254 0.00032 0.00000 0.00073 0.00073 -0.01180 D58 -1.22711 0.00093 0.00000 0.00214 0.00214 -1.22497 D59 1.89668 0.00148 0.00000 0.00339 0.00339 1.90007 D60 0.01096 -0.00006 0.00000 -0.00014 -0.00014 0.01082 D61 -3.11767 -0.00046 0.00000 -0.00104 -0.00105 -3.11871 D62 0.01859 -0.00033 0.00000 -0.00076 -0.00076 0.01783 D63 2.04636 0.00002 0.00000 0.00004 0.00004 2.04640 D64 -2.00861 -0.00042 0.00000 -0.00096 -0.00096 -2.00957 D65 -0.01804 0.00024 0.00000 0.00055 0.00055 -0.01749 D66 -2.05094 0.00005 0.00000 0.00012 0.00012 -2.05082 D67 2.00931 0.00050 0.00000 0.00114 0.00115 2.01046 D68 1.13665 0.00040 0.00000 0.00091 0.00091 1.13756 D69 0.37086 -0.00055 0.00000 -0.00126 -0.00126 0.36960 D70 -0.86694 0.00006 0.00000 0.00013 0.00014 -0.86680 D71 -1.63273 -0.00089 0.00000 -0.00203 -0.00203 -1.63477 D72 -3.00158 0.00017 0.00000 0.00040 0.00040 -3.00118 D73 2.51581 -0.00077 0.00000 -0.00177 -0.00177 2.51404 Item Value Threshold Converged? Maximum Force 0.021855 0.000450 NO RMS Force 0.002567 0.000300 NO Maximum Displacement 0.026094 0.001800 NO RMS Displacement 0.008301 0.001200 NO Predicted change in Energy=-7.809420D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996683 0.635899 1.278925 2 6 0 1.989511 1.380223 0.741116 3 6 0 1.737104 -1.389110 0.122660 4 6 0 0.800327 -0.756552 0.860939 5 1 0 0.314354 1.015980 2.035223 6 1 0 -0.135434 -1.227517 1.161748 7 6 0 2.918201 0.824595 -0.302716 8 1 0 2.553024 1.144409 -1.302961 9 1 0 3.927440 1.266170 -0.190893 10 6 0 3.023126 -0.714854 -0.270439 11 1 0 3.360494 -1.078854 -1.259924 12 1 0 3.808317 -1.021433 0.454422 13 1 0 1.628490 -2.421835 -0.198421 14 1 0 2.156336 2.418987 1.016398 15 6 0 -1.774052 -0.814031 -1.129011 16 1 0 -1.329150 -1.680460 -1.568445 17 6 0 -1.863010 0.500272 -1.416388 18 1 0 -1.520465 1.156567 -2.187310 19 8 0 -2.436024 -1.100886 0.078495 20 8 0 -2.588256 1.175003 -0.420537 21 6 0 -2.960112 0.169444 0.569580 22 1 0 -4.055227 0.107898 0.601439 23 1 0 -2.452961 0.410668 1.512571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352392 0.000000 3 C 2.446596 2.848754 0.000000 4 C 1.467034 2.448331 1.350088 0.000000 5 H 1.087208 2.147914 3.386233 2.181051 0.000000 6 H 2.183515 3.390078 2.147607 1.089928 2.449193 7 C 2.495882 1.503587 2.544882 2.887821 3.504655 8 H 3.057273 2.133403 3.019410 3.371656 4.021394 9 H 3.338704 2.153420 3.456357 3.869960 4.251185 10 C 2.886440 2.545771 1.504328 2.494512 3.955921 11 H 3.869591 3.454101 2.154807 3.340119 4.952302 12 H 3.366281 3.026252 2.129595 3.046871 4.342552 13 H 3.454196 3.933028 1.086927 2.140389 4.305193 14 H 2.143156 1.087493 3.933971 3.456440 2.529690 15 C 3.946825 4.740943 3.771686 3.254325 4.209841 16 H 4.345404 5.071032 3.513778 3.360087 4.791484 17 C 3.932041 4.502339 4.347327 3.722792 4.113452 18 H 4.315312 4.576641 4.735841 4.282280 4.606096 19 O 4.030004 5.116672 4.183303 3.347350 3.984281 20 O 4.003822 4.727315 5.057517 4.105554 3.805416 21 C 4.046848 5.098449 4.969171 3.883717 3.686037 22 H 5.124409 6.178769 6.001780 4.938726 4.687600 23 H 3.464876 4.612021 4.767358 3.517230 2.880556 6 7 8 9 10 6 H 0.000000 7 C 3.959862 0.000000 8 H 4.350705 1.111812 0.000000 9 H 4.955306 1.107275 1.772157 0.000000 10 C 3.505779 1.543358 2.178062 2.179121 0.000000 11 H 4.255363 2.176003 2.365747 2.638825 1.106975 12 H 4.011976 2.184808 3.058599 2.379864 1.111728 13 H 2.527426 3.494787 3.846149 4.345873 2.205443 14 H 4.309331 2.205127 2.676068 2.433793 3.496889 15 C 2.846686 5.038363 4.752824 6.141199 4.874413 16 H 3.013979 5.090909 4.808497 6.181587 4.643223 17 C 3.551979 4.919901 4.464206 5.968061 5.163725 18 H 4.338013 4.833597 4.168398 5.803221 5.274546 19 O 2.546014 5.702677 5.642728 6.794793 5.483895 20 O 3.780485 5.518853 5.216548 6.520379 5.922980 21 C 3.206395 5.978686 5.903528 7.015661 6.106288 22 H 4.178763 7.068228 6.954861 8.105083 7.179149 23 H 2.859661 5.684715 5.790120 6.659069 5.868003 11 12 13 14 15 11 H 0.000000 12 H 1.772801 0.000000 13 H 2.435205 2.671886 0.000000 14 H 4.343562 3.857636 5.018761 0.000000 15 C 5.143038 5.806300 3.876638 5.522965 0.000000 16 H 4.738130 5.560564 3.342789 5.969547 1.068522 17 C 5.459223 6.162748 4.713037 5.074944 1.348292 18 H 5.448020 6.333905 5.164935 5.037491 2.251124 19 O 5.949074 6.256152 4.282740 5.861651 1.406615 20 O 6.416547 6.819533 5.546848 5.111109 2.262989 21 C 6.697417 6.873360 5.325394 5.606972 2.293289 22 H 7.737311 7.945586 6.272477 6.640546 3.008018 23 H 6.610724 6.509547 5.254409 5.052243 2.989777 16 17 18 19 20 16 H 0.000000 17 C 2.250271 0.000000 18 H 2.910037 1.068823 0.000000 19 O 2.067241 2.264228 3.326893 0.000000 20 O 3.325163 1.404622 2.064463 2.334926 0.000000 21 C 3.263944 2.292847 3.263041 1.459305 1.459369 22 H 3.916390 3.005228 3.911757 2.087210 2.082103 23 H 3.889528 2.989126 3.887806 2.083665 2.083127 21 22 23 21 C 0.000000 22 H 1.097306 0.000000 23 H 1.097554 1.867911 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 1.138978 0.872569 1.022213 2 6 0 2.088137 1.458872 0.257811 3 6 0 1.764324 -1.371372 0.274213 4 6 0 0.897920 -0.571706 0.931948 5 1 0 0.525803 1.423147 1.731369 6 1 0 -0.012438 -0.943377 1.402109 7 6 0 2.921205 0.668989 -0.713197 8 1 0 2.475089 0.775954 -1.725948 9 1 0 3.939452 1.098608 -0.781449 10 6 0 3.017348 -0.829860 -0.358003 11 1 0 3.267207 -1.406028 -1.269592 12 1 0 3.858775 -0.993589 0.349903 13 1 0 1.621486 -2.445845 0.193489 14 1 0 2.285147 2.527946 0.287950 15 6 0 -1.835836 -0.989542 -0.783459 16 1 0 -1.435958 -1.941024 -1.060077 17 6 0 -1.939266 0.234356 -1.339576 18 1 0 -1.658390 0.701152 -2.259137 19 8 0 -2.395402 -0.993900 0.507057 20 8 0 -2.572819 1.125095 -0.457444 21 6 0 -2.866893 0.365033 0.753168 22 1 0 -3.955809 0.339464 0.886160 23 1 0 -2.280098 0.789996 1.577609 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0586086 0.5710578 0.5376553 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 348.7921784084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001193 0.000834 -0.000038 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574212059913E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9984 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 0.009281157 0.003956727 -0.005555568 2 6 -0.008261797 -0.007444046 0.004721113 3 6 -0.005892306 0.005259684 0.005311642 4 6 0.007522660 -0.001791213 -0.005190955 5 1 0.000869346 0.001206160 -0.001181989 6 1 0.000954790 -0.000808499 -0.000646007 7 6 -0.001332651 -0.001249304 0.000777170 8 1 -0.000152009 0.000560706 0.000495498 9 1 -0.000119914 -0.000223054 -0.000003575 10 6 -0.001980229 0.000660273 0.000658633 11 1 0.000146162 -0.000097061 0.000203692 12 1 -0.000138242 0.000165688 -0.000090136 13 1 -0.000201745 0.000795981 0.000447277 14 1 -0.000567253 -0.001058794 -0.000021530 15 6 -0.000914690 0.003866198 0.000224978 16 1 -0.000320823 0.000552757 -0.000135916 17 6 -0.000028489 -0.003304867 0.002255103 18 1 -0.000194924 -0.000746084 0.000041376 19 8 0.000418466 0.001192001 -0.000867406 20 8 0.000188813 -0.001322188 -0.000346164 21 6 0.000681506 0.000276524 -0.001247072 22 1 0.000190760 -0.000393222 0.000023414 23 1 -0.000148590 -0.000054369 0.000126423 ------------------------------------------------------------------- Cartesian Forces: Max 0.009281157 RMS 0.002726209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013474254 RMS 0.001601449 Search for a local minimum. Step number 82 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 66 68 82 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 -1 1 1 1 -1 ITU= 1 1 1 1 1 0 1 0 1 0 -1 1 -1 1 1 -1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 0 -1 0 0 0 0 0 0 0 0 0 1 0 ITU= -1 1 0 0 -1 -1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00850260 RMS(Int)= 0.00001714 Iteration 2 RMS(Cart)= 0.00001747 RMS(Int)= 0.00000814 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55565 -0.01347 0.00000 -0.05000 -0.04998 2.50567 R2 2.77229 -0.00208 0.00000 -0.00771 -0.00768 2.76461 R3 2.05452 -0.00061 0.00000 -0.00228 -0.00228 2.05225 R4 2.84137 -0.00208 0.00000 -0.00772 -0.00773 2.83364 R5 2.05506 -0.00110 0.00000 -0.00410 -0.00410 2.05097 R6 2.55130 -0.01086 0.00000 -0.04030 -0.04029 2.51101 R7 2.84277 -0.00232 0.00000 -0.00859 -0.00861 2.83416 R8 2.05399 -0.00087 0.00000 -0.00322 -0.00322 2.05077 R9 2.05967 -0.00024 0.00000 -0.00090 -0.00090 2.05877 R10 5.44346 0.00045 0.00000 0.00168 0.00169 5.44515 R11 5.40398 0.00050 0.00000 0.00186 0.00186 5.40584 R12 2.10102 -0.00031 0.00000 -0.00114 -0.00115 2.09987 R13 2.09245 -0.00020 0.00000 -0.00074 -0.00074 2.09171 R14 2.91652 -0.00255 0.00000 -0.00948 -0.00950 2.90703 R15 7.87713 -0.00042 0.00000 -0.00156 -0.00156 7.87557 R16 2.09188 0.00015 0.00000 0.00056 0.00056 2.09244 R17 2.10086 -0.00020 0.00000 -0.00075 -0.00075 2.10011 R18 8.95377 -0.00034 0.00000 -0.00127 -0.00126 8.95251 R19 2.01921 -0.00063 0.00000 -0.00236 -0.00236 2.01686 R20 2.54790 -0.00425 0.00000 -0.01578 -0.01578 2.53212 R21 2.65812 -0.00175 0.00000 -0.00650 -0.00650 2.65162 R22 2.01978 -0.00071 0.00000 -0.00264 -0.00264 2.01714 R23 2.65435 -0.00156 0.00000 -0.00578 -0.00578 2.64857 R24 2.75769 -0.00165 0.00000 -0.00612 -0.00612 2.75157 R25 2.75781 -0.00167 0.00000 -0.00621 -0.00621 2.75159 R26 2.07361 -0.00017 0.00000 -0.00062 -0.00062 2.07299 R27 2.07408 0.00008 0.00000 0.00030 0.00030 2.07438 A1 2.10290 0.00121 0.00000 0.00448 0.00451 2.10741 A2 2.14714 -0.00142 0.00000 -0.00529 -0.00531 2.14183 A3 2.03311 0.00022 0.00000 0.00081 0.00080 2.03391 A4 2.12483 0.00030 0.00000 0.00112 0.00112 2.12596 A5 2.13846 -0.00063 0.00000 -0.00234 -0.00234 2.13612 A6 2.01968 0.00033 0.00000 0.00122 0.00122 2.02090 A7 2.12476 -0.00023 0.00000 -0.00086 -0.00087 2.12390 A8 2.13811 -0.00023 0.00000 -0.00087 -0.00087 2.13724 A9 2.01983 0.00046 0.00000 0.00170 0.00170 2.02153 A10 2.10325 0.00086 0.00000 0.00320 0.00323 2.10648 A11 2.03355 0.00012 0.00000 0.00043 0.00043 2.03398 A12 2.14621 -0.00097 0.00000 -0.00361 -0.00364 2.14258 A13 1.98586 0.00049 0.00000 0.00182 0.00182 1.98768 A14 2.07386 0.00029 0.00000 0.00107 0.00107 2.07493 A15 1.89167 0.00025 0.00000 0.00092 0.00092 1.89260 A16 1.92355 0.00049 0.00000 0.00182 0.00183 1.92539 A17 1.97803 -0.00107 0.00000 -0.00397 -0.00400 1.97403 A18 1.84992 -0.00024 0.00000 -0.00090 -0.00091 1.84901 A19 1.90505 0.00051 0.00000 0.00188 0.00190 1.90695 A20 1.91103 0.00012 0.00000 0.00046 0.00047 1.91150 A21 2.10910 0.00000 0.00000 0.00000 -0.00001 2.10909 A22 1.97623 -0.00113 0.00000 -0.00419 -0.00422 1.97202 A23 1.92488 0.00080 0.00000 0.00299 0.00300 1.92788 A24 1.88578 0.00014 0.00000 0.00051 0.00052 1.88630 A25 1.90712 0.00023 0.00000 0.00087 0.00088 1.90800 A26 1.91423 0.00021 0.00000 0.00079 0.00080 1.91503 A27 1.85134 -0.00021 0.00000 -0.00076 -0.00077 1.85057 A28 1.36771 -0.00019 0.00000 -0.00071 -0.00072 1.36699 A29 2.38947 0.00022 0.00000 0.00080 0.00080 2.39027 A30 1.96452 -0.00069 0.00000 -0.00257 -0.00258 1.96194 A31 1.92913 0.00048 0.00000 0.00177 0.00177 1.93090 A32 1.85707 -0.00038 0.00000 -0.00142 -0.00142 1.85565 A33 2.39080 0.00000 0.00000 -0.00002 -0.00002 2.39078 A34 1.92966 0.00058 0.00000 0.00214 0.00214 1.93180 A35 1.96264 -0.00057 0.00000 -0.00212 -0.00213 1.96051 A36 1.72984 -0.00074 0.00000 -0.00274 -0.00274 1.72710 A37 1.85498 -0.00042 0.00000 -0.00156 -0.00156 1.85342 A38 1.85624 -0.00055 0.00000 -0.00206 -0.00206 1.85419 A39 1.85458 -0.00008 0.00000 -0.00031 -0.00031 1.85426 A40 1.89585 -0.00023 0.00000 -0.00084 -0.00084 1.89501 A41 1.89073 0.00002 0.00000 0.00009 0.00009 1.89082 A42 1.88877 0.00008 0.00000 0.00031 0.00031 1.88908 A43 1.88992 0.00001 0.00000 0.00004 0.00004 1.88996 A44 2.03592 0.00017 0.00000 0.00063 0.00062 2.03654 A45 0.88159 -0.00047 0.00000 -0.00173 -0.00173 0.87986 A46 2.27311 0.00028 0.00000 0.00105 0.00105 2.27416 A47 1.71445 0.00055 0.00000 0.00205 0.00206 1.71651 D1 0.00771 0.00021 0.00000 0.00080 0.00080 0.00851 D2 3.12654 0.00012 0.00000 0.00046 0.00046 3.12699 D3 3.14038 0.00021 0.00000 0.00077 0.00078 3.14116 D4 -0.02397 0.00012 0.00000 0.00043 0.00043 -0.02354 D5 0.20741 0.00016 0.00000 0.00059 0.00059 0.20801 D6 -2.91487 -0.00021 0.00000 -0.00079 -0.00079 -2.91566 D7 -2.92583 0.00017 0.00000 0.00064 0.00065 -2.92518 D8 0.23508 -0.00020 0.00000 -0.00073 -0.00073 0.23434 D9 2.33156 0.00042 0.00000 0.00158 0.00157 2.33314 D10 -0.81861 0.00042 0.00000 0.00157 0.00157 -0.81704 D11 1.70630 0.00003 0.00000 0.00009 0.00009 1.70639 D12 -2.55966 0.00014 0.00000 0.00053 0.00053 -2.55913 D13 -0.41119 -0.00010 0.00000 -0.00036 -0.00036 -0.41155 D14 -1.41399 0.00012 0.00000 0.00046 0.00046 -1.41353 D15 0.60323 0.00024 0.00000 0.00089 0.00089 0.60413 D16 2.75171 0.00000 0.00000 0.00000 0.00000 2.75171 D17 0.02688 0.00023 0.00000 0.00087 0.00087 0.02775 D18 -3.13530 0.00064 0.00000 0.00239 0.00239 -3.13292 D19 3.13364 -0.00004 0.00000 -0.00014 -0.00014 3.13350 D20 -0.02855 0.00037 0.00000 0.00138 0.00138 -0.02717 D21 -0.42933 0.00003 0.00000 0.00013 0.00013 -0.42920 D22 -2.57241 -0.00006 0.00000 -0.00024 -0.00023 -2.57264 D23 1.69447 -0.00033 0.00000 -0.00122 -0.00122 1.69324 D24 2.74487 0.00030 0.00000 0.00112 0.00112 2.74599 D25 0.60179 0.00020 0.00000 0.00075 0.00076 0.60255 D26 -1.41452 -0.00006 0.00000 -0.00023 -0.00024 -1.41475 D27 0.50675 -0.00027 0.00000 -0.00101 -0.00101 0.50574 D28 -2.61501 -0.00067 0.00000 -0.00250 -0.00250 -2.61751 D29 0.70517 -0.00051 0.00000 -0.00188 -0.00187 0.70329 D30 -0.39406 -0.00053 0.00000 -0.00196 -0.00195 -0.39601 D31 -0.59764 0.00048 0.00000 0.00177 0.00176 -0.59588 D32 1.78644 0.00062 0.00000 0.00229 0.00228 1.78873 D33 -0.70774 0.00062 0.00000 0.00231 0.00233 -0.70541 D34 -2.77235 0.00005 0.00000 0.00020 0.00021 -2.77214 D35 1.45413 -0.00022 0.00000 -0.00080 -0.00081 1.45332 D36 0.59237 -0.00037 0.00000 -0.00138 -0.00139 0.59098 D37 2.74526 0.00005 0.00000 0.00019 0.00019 2.74544 D38 -1.51540 0.00006 0.00000 0.00022 0.00021 -1.51519 D39 -1.51759 -0.00034 0.00000 -0.00126 -0.00126 -1.51885 D40 0.63530 0.00009 0.00000 0.00032 0.00032 0.63562 D41 2.65783 0.00009 0.00000 0.00034 0.00034 2.65817 D42 2.74772 -0.00040 0.00000 -0.00149 -0.00149 2.74623 D43 -1.38257 0.00002 0.00000 0.00009 0.00008 -1.38249 D44 0.63996 0.00003 0.00000 0.00011 0.00011 0.64006 D45 -0.33196 0.00082 0.00000 0.00305 0.00306 -0.32889 D46 0.47711 -0.00031 0.00000 -0.00115 -0.00117 0.47593 D47 -1.70593 0.00040 0.00000 0.00150 0.00150 -1.70442 D48 2.51495 0.00015 0.00000 0.00054 0.00054 2.51549 D49 0.72356 -0.00029 0.00000 -0.00107 -0.00107 0.72248 D50 1.17812 0.00102 0.00000 0.00379 0.00379 1.18191 D51 -1.94942 0.00123 0.00000 0.00458 0.00458 -1.94484 D52 -0.00185 0.00005 0.00000 0.00019 0.00019 -0.00166 D53 -3.12710 0.00008 0.00000 0.00029 0.00029 -3.12681 D54 3.12589 -0.00016 0.00000 -0.00061 -0.00061 3.12528 D55 0.00063 -0.00014 0.00000 -0.00051 -0.00051 0.00012 D56 3.11954 -0.00020 0.00000 -0.00073 -0.00073 3.11880 D57 -0.01180 -0.00004 0.00000 -0.00016 -0.00016 -0.01197 D58 -1.22497 -0.00085 0.00000 -0.00314 -0.00314 -1.22811 D59 1.90007 -0.00087 0.00000 -0.00322 -0.00321 1.89686 D60 0.01082 0.00026 0.00000 0.00095 0.00095 0.01178 D61 -3.11871 0.00027 0.00000 0.00102 0.00102 -3.11769 D62 0.01783 0.00019 0.00000 0.00071 0.00071 0.01854 D63 2.04640 0.00014 0.00000 0.00050 0.00050 2.04690 D64 -2.00957 0.00021 0.00000 0.00078 0.00078 -2.00880 D65 -0.01749 -0.00027 0.00000 -0.00099 -0.00099 -0.01848 D66 -2.05082 0.00000 0.00000 -0.00001 -0.00001 -2.05083 D67 2.01046 -0.00028 0.00000 -0.00103 -0.00103 2.00943 D68 1.13756 -0.00020 0.00000 -0.00074 -0.00075 1.13682 D69 0.36960 0.00008 0.00000 0.00031 0.00030 0.36990 D70 -0.86680 -0.00012 0.00000 -0.00045 -0.00045 -0.86725 D71 -1.63477 0.00016 0.00000 0.00060 0.00060 -1.63417 D72 -3.00118 -0.00036 0.00000 -0.00134 -0.00134 -3.00252 D73 2.51404 -0.00008 0.00000 -0.00029 -0.00029 2.51374 Item Value Threshold Converged? Maximum Force 0.013474 0.000450 NO RMS Force 0.001601 0.000300 NO Maximum Displacement 0.026995 0.001800 NO RMS Displacement 0.008506 0.001200 NO Predicted change in Energy=-1.393357D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.009512 0.635364 1.267845 2 6 0 1.981355 1.369036 0.743092 3 6 0 1.732747 -1.380764 0.126548 4 6 0 0.813218 -0.753539 0.852275 5 1 0 0.328639 1.016631 2.023127 6 1 0 -0.121746 -1.224401 1.153998 7 6 0 2.910543 0.821471 -0.298673 8 1 0 2.546359 1.142633 -1.298175 9 1 0 3.918570 1.264523 -0.185631 10 6 0 3.016837 -0.712842 -0.266269 11 1 0 3.356050 -1.077525 -1.255201 12 1 0 3.800916 -1.019227 0.459269 13 1 0 1.620057 -2.412370 -0.190938 14 1 0 2.142730 2.405445 1.021921 15 6 0 -1.775911 -0.809756 -1.130204 16 1 0 -1.332972 -1.675780 -1.569389 17 6 0 -1.865154 0.496302 -1.416008 18 1 0 -1.525284 1.151454 -2.187151 19 8 0 -2.431480 -1.097749 0.076524 20 8 0 -2.585463 1.172520 -0.421892 21 6 0 -2.952451 0.169917 0.568197 22 1 0 -4.047062 0.107523 0.604139 23 1 0 -2.441300 0.411718 1.509066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325941 0.000000 3 C 2.427015 2.829016 0.000000 4 C 1.462970 2.425240 1.328768 0.000000 5 H 1.086002 2.119940 3.363931 2.176973 0.000000 6 H 2.179778 3.364193 2.125852 1.089452 2.445497 7 C 2.470331 1.499497 2.533348 2.864281 3.477796 8 H 3.033757 2.130084 3.009872 3.350176 3.995648 9 H 3.312259 2.150873 3.445696 3.846172 4.222282 10 C 2.863656 2.534808 1.499771 2.471585 3.931770 11 H 3.847856 3.445087 2.153206 3.318496 4.929314 12 H 3.344160 3.015818 2.125732 3.025125 4.318226 13 H 3.433584 3.911774 1.085222 2.119198 4.281108 14 H 2.116093 1.085326 3.912181 3.431554 2.494423 15 C 3.949379 4.730055 3.770432 3.261438 4.208125 16 H 4.344942 5.059965 3.515945 3.364687 4.787087 17 C 3.935239 4.496555 4.341399 3.725706 4.112313 18 H 4.316079 4.574952 4.730760 4.282021 4.602353 19 O 4.032784 5.099260 4.174133 3.353854 3.984736 20 O 4.008440 4.717164 5.046482 4.109044 3.807153 21 C 4.050099 5.080445 4.954871 3.887639 3.687723 22 H 5.127188 6.160563 5.987427 4.942199 4.689005 23 H 3.466454 4.589450 4.748369 3.518677 2.881448 6 7 8 9 10 6 H 0.000000 7 C 3.935812 0.000000 8 H 4.328370 1.111206 0.000000 9 H 4.930873 1.106885 1.770755 0.000000 10 C 3.482751 1.538332 2.174619 2.174764 0.000000 11 H 4.233306 2.172466 2.363588 2.635450 1.107269 12 H 3.988987 2.180690 3.055513 2.375974 1.111331 13 H 2.500800 3.483487 3.836933 4.336212 2.201151 14 H 4.280313 2.200564 2.672163 2.431768 3.485285 15 C 2.850574 5.031421 4.745741 6.133675 4.870956 16 H 3.014573 5.085115 4.802731 6.175667 4.641790 17 C 3.550384 4.915429 4.460165 5.962840 5.159241 18 H 4.333346 4.832370 4.167570 5.801243 5.272215 19 O 2.551836 5.688707 5.629209 6.780280 5.472643 20 O 3.781344 5.508584 5.206185 6.508973 5.913085 21 C 3.209390 5.962439 5.887821 6.998383 6.091634 22 H 4.181444 7.052167 6.939990 8.087873 7.164446 23 H 2.860645 5.663747 5.769886 6.636808 5.848736 11 12 13 14 15 11 H 0.000000 12 H 1.772205 0.000000 13 H 2.434777 2.668289 0.000000 14 H 4.334572 3.846367 4.995554 0.000000 15 C 5.140462 5.802698 3.870812 5.506806 0.000000 16 H 4.737463 5.559076 3.341118 5.954141 1.067275 17 C 5.455617 6.157746 4.701900 5.064727 1.339939 18 H 5.446495 6.331177 5.155470 5.032392 2.241940 19 O 5.938805 6.244631 4.267870 5.838625 1.403175 20 O 6.407705 6.809261 5.530928 5.095146 2.255326 21 C 6.684166 6.858127 5.305876 5.582502 2.286607 22 H 7.724478 7.929774 6.252859 6.615778 3.001245 23 H 6.593048 6.489602 5.230688 5.022509 2.983368 16 17 18 19 20 16 H 0.000000 17 C 2.241581 0.000000 18 H 2.900322 1.067425 0.000000 19 O 2.061521 2.255964 3.317277 0.000000 20 O 3.316368 1.401564 2.059262 2.329431 0.000000 21 C 3.255547 2.286003 3.254560 1.456067 1.456080 22 H 3.907772 2.998811 3.903903 2.083546 2.079238 23 H 3.881098 2.982475 3.879216 2.081048 2.080433 21 22 23 21 C 0.000000 22 H 1.096977 0.000000 23 H 1.097715 1.868127 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 1.151839 0.870948 1.008084 2 6 0 2.079785 1.449160 0.257947 3 6 0 1.760152 -1.361682 0.276159 4 6 0 0.910953 -0.569473 0.921828 5 1 0 0.541270 1.423400 1.716183 6 1 0 0.002304 -0.940231 1.394906 7 6 0 2.911892 0.666248 -0.713207 8 1 0 2.465057 0.773246 -1.724972 9 1 0 3.928916 1.097529 -0.782883 10 6 0 3.010106 -0.827097 -0.357203 11 1 0 3.260257 -1.405122 -1.267893 12 1 0 3.851733 -0.989458 0.350159 13 1 0 1.613456 -2.434298 0.200773 14 1 0 2.271683 2.516885 0.290663 15 6 0 -1.839848 -0.986536 -0.779974 16 1 0 -1.442366 -1.937896 -1.055654 17 6 0 -1.944489 0.228884 -1.334268 18 1 0 -1.667935 0.693309 -2.254715 19 8 0 -2.390840 -0.990551 0.510489 20 8 0 -2.571733 1.121787 -0.454683 21 6 0 -2.858792 0.366160 0.756430 22 1 0 -3.946624 0.340794 0.895486 23 1 0 -2.266752 0.792285 1.576725 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0763856 0.5729410 0.5396004 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 349.5626647183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000684 -0.000873 0.000002 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.570230860646E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9985 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 -0.015265727 -0.008974956 0.009890559 2 6 0.014290576 0.012266928 -0.006666490 3 6 0.010147159 -0.009079372 -0.008413835 4 6 -0.013172436 0.004756375 0.008546434 5 1 -0.001333014 0.000919102 0.000647374 6 1 -0.000891674 -0.000740472 0.000231594 7 6 0.002116748 0.000747205 -0.002281753 8 1 -0.000223218 0.000762721 -0.000086116 9 1 0.000338627 0.000124733 -0.000067841 10 6 0.002331126 -0.000896532 -0.001409740 11 1 0.000246693 -0.000289881 0.000119614 12 1 0.000372689 -0.000067643 0.000114673 13 1 0.000330257 -0.001355536 -0.000681792 14 1 0.000816322 0.001764498 -0.000023473 15 6 0.001304617 -0.006373978 0.000007891 16 1 0.000218483 -0.000462497 -0.000739276 17 6 0.000784823 0.006157200 -0.002314808 18 1 0.000219714 0.000084442 -0.000962470 19 8 -0.000340952 -0.001761871 0.001433635 20 8 -0.000896439 0.001979567 0.000403012 21 6 -0.000897899 0.000747312 0.001564724 22 1 -0.000251676 -0.000304755 0.000280297 23 1 -0.000244799 -0.000002592 0.000407788 ------------------------------------------------------------------- Cartesian Forces: Max 0.015265727 RMS 0.004613394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022008137 RMS 0.002613723 Search for a local minimum. Step number 83 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 66 68 83 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 -1 1 1 1 ITU= -1 1 1 1 1 1 0 1 0 1 0 -1 1 -1 1 1 -1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 0 0 1 1 1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00844294 RMS(Int)= 0.00001758 Iteration 2 RMS(Cart)= 0.00001801 RMS(Int)= 0.00000860 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50567 0.02201 0.00000 0.05000 0.05002 2.55568 R2 2.76461 0.00329 0.00000 0.00747 0.00750 2.77211 R3 2.05225 0.00103 0.00000 0.00233 0.00233 2.05458 R4 2.83364 0.00346 0.00000 0.00785 0.00784 2.84148 R5 2.05097 0.00180 0.00000 0.00409 0.00409 2.05506 R6 2.51101 0.01812 0.00000 0.04117 0.04118 2.55218 R7 2.83416 0.00371 0.00000 0.00842 0.00841 2.84256 R8 2.05077 0.00145 0.00000 0.00330 0.00330 2.05408 R9 2.05877 0.00043 0.00000 0.00098 0.00098 2.05975 R10 5.44515 -0.00053 0.00000 -0.00119 -0.00119 5.44396 R11 5.40584 -0.00001 0.00000 -0.00003 -0.00004 5.40580 R12 2.09987 0.00051 0.00000 0.00117 0.00116 2.10104 R13 2.09171 0.00035 0.00000 0.00080 0.00080 2.09251 R14 2.90703 0.00414 0.00000 0.00941 0.00939 2.91641 R15 7.87557 0.00064 0.00000 0.00146 0.00146 7.87702 R16 2.09244 -0.00027 0.00000 -0.00062 -0.00062 2.09182 R17 2.10011 0.00036 0.00000 0.00081 0.00081 2.10092 R18 8.95251 0.00052 0.00000 0.00119 0.00119 8.95370 R19 2.01686 0.00102 0.00000 0.00232 0.00232 2.01918 R20 2.53212 0.00656 0.00000 0.01490 0.01491 2.54702 R21 2.65162 0.00275 0.00000 0.00625 0.00625 2.65787 R22 2.01714 0.00112 0.00000 0.00255 0.00255 2.01970 R23 2.64857 0.00245 0.00000 0.00556 0.00557 2.65414 R24 2.75157 0.00265 0.00000 0.00601 0.00601 2.75758 R25 2.75159 0.00264 0.00000 0.00599 0.00599 2.75758 R26 2.07299 0.00028 0.00000 0.00063 0.00063 2.07362 R27 2.07438 -0.00016 0.00000 -0.00035 -0.00035 2.07403 A1 2.10741 -0.00203 0.00000 -0.00461 -0.00458 2.10284 A2 2.14183 0.00152 0.00000 0.00346 0.00343 2.14526 A3 2.03391 0.00051 0.00000 0.00116 0.00115 2.03505 A4 2.12596 -0.00041 0.00000 -0.00093 -0.00093 2.12503 A5 2.13612 0.00095 0.00000 0.00217 0.00217 2.13829 A6 2.02090 -0.00055 0.00000 -0.00124 -0.00124 2.01965 A7 2.12390 0.00045 0.00000 0.00102 0.00101 2.12491 A8 2.13724 0.00033 0.00000 0.00075 0.00076 2.13800 A9 2.02153 -0.00076 0.00000 -0.00174 -0.00173 2.01980 A10 2.10648 -0.00152 0.00000 -0.00346 -0.00343 2.10305 A11 2.03398 0.00048 0.00000 0.00108 0.00107 2.03505 A12 2.14258 0.00104 0.00000 0.00237 0.00234 2.14492 A13 1.98768 -0.00123 0.00000 -0.00279 -0.00279 1.98489 A14 2.07493 -0.00126 0.00000 -0.00286 -0.00286 2.07208 A15 1.89260 -0.00079 0.00000 -0.00179 -0.00178 1.89081 A16 1.92539 -0.00076 0.00000 -0.00173 -0.00172 1.92367 A17 1.97403 0.00174 0.00000 0.00395 0.00392 1.97795 A18 1.84901 0.00038 0.00000 0.00086 0.00086 1.84987 A19 1.90695 -0.00030 0.00000 -0.00067 -0.00066 1.90630 A20 1.91150 -0.00036 0.00000 -0.00082 -0.00082 1.91068 A21 2.10909 0.00016 0.00000 0.00036 0.00035 2.10944 A22 1.97202 0.00188 0.00000 0.00427 0.00424 1.97625 A23 1.92788 -0.00123 0.00000 -0.00280 -0.00279 1.92509 A24 1.88630 -0.00017 0.00000 -0.00039 -0.00039 1.88591 A25 1.90800 -0.00027 0.00000 -0.00061 -0.00060 1.90740 A26 1.91503 -0.00051 0.00000 -0.00116 -0.00115 1.91388 A27 1.85057 0.00020 0.00000 0.00046 0.00046 1.85103 A28 1.36699 0.00026 0.00000 0.00060 0.00059 1.36759 A29 2.39027 -0.00053 0.00000 -0.00120 -0.00120 2.38907 A30 1.96194 0.00128 0.00000 0.00290 0.00290 1.96484 A31 1.93090 -0.00075 0.00000 -0.00170 -0.00169 1.92921 A32 1.85565 0.00075 0.00000 0.00170 0.00171 1.85736 A33 2.39078 -0.00051 0.00000 -0.00115 -0.00115 2.38963 A34 1.93180 -0.00085 0.00000 -0.00194 -0.00194 1.92986 A35 1.96051 0.00137 0.00000 0.00311 0.00310 1.96362 A36 1.72710 0.00109 0.00000 0.00248 0.00249 1.72959 A37 1.85342 0.00065 0.00000 0.00147 0.00147 1.85489 A38 1.85419 0.00084 0.00000 0.00190 0.00190 1.85609 A39 1.85426 0.00012 0.00000 0.00028 0.00027 1.85454 A40 1.89501 0.00003 0.00000 0.00008 0.00008 1.89509 A41 1.89082 0.00015 0.00000 0.00034 0.00034 1.89117 A42 1.88908 0.00018 0.00000 0.00040 0.00040 1.88948 A43 1.88996 -0.00003 0.00000 -0.00006 -0.00006 1.88990 A44 2.03654 -0.00041 0.00000 -0.00093 -0.00093 2.03561 A45 0.87986 0.00121 0.00000 0.00275 0.00275 0.88262 A46 2.27416 -0.00062 0.00000 -0.00141 -0.00140 2.27275 A47 1.71651 -0.00119 0.00000 -0.00270 -0.00270 1.71381 D1 0.00851 -0.00006 0.00000 -0.00013 -0.00013 0.00838 D2 3.12699 -0.00015 0.00000 -0.00035 -0.00035 3.12664 D3 3.14116 0.00009 0.00000 0.00022 0.00022 3.14138 D4 -0.02354 0.00000 0.00000 0.00000 0.00000 -0.02354 D5 0.20801 -0.00033 0.00000 -0.00075 -0.00074 0.20726 D6 -2.91566 0.00005 0.00000 0.00012 0.00013 -2.91553 D7 -2.92518 -0.00048 0.00000 -0.00109 -0.00109 -2.92627 D8 0.23434 -0.00010 0.00000 -0.00022 -0.00022 0.23413 D9 2.33314 0.00002 0.00000 0.00004 0.00003 2.33317 D10 -0.81704 0.00015 0.00000 0.00035 0.00034 -0.81670 D11 1.70639 0.00010 0.00000 0.00022 0.00021 1.70660 D12 -2.55913 -0.00031 0.00000 -0.00071 -0.00071 -2.55985 D13 -0.41155 -0.00011 0.00000 -0.00025 -0.00025 -0.41180 D14 -1.41353 0.00017 0.00000 0.00038 0.00037 -1.41316 D15 0.60413 -0.00024 0.00000 -0.00055 -0.00055 0.60358 D16 2.75171 -0.00004 0.00000 -0.00009 -0.00009 2.75162 D17 0.02775 -0.00059 0.00000 -0.00133 -0.00133 0.02642 D18 -3.13292 -0.00100 0.00000 -0.00228 -0.00228 -3.13520 D19 3.13350 -0.00008 0.00000 -0.00018 -0.00018 3.13332 D20 -0.02717 -0.00050 0.00000 -0.00113 -0.00113 -0.02829 D21 -0.42920 0.00016 0.00000 0.00035 0.00036 -0.42885 D22 -2.57264 0.00008 0.00000 0.00018 0.00018 -2.57246 D23 1.69324 0.00060 0.00000 0.00137 0.00136 1.69461 D24 2.74599 -0.00034 0.00000 -0.00077 -0.00077 2.74522 D25 0.60255 -0.00042 0.00000 -0.00095 -0.00094 0.60161 D26 -1.41475 0.00011 0.00000 0.00024 0.00024 -1.41451 D27 0.50574 0.00020 0.00000 0.00045 0.00045 0.50619 D28 -2.61751 0.00062 0.00000 0.00141 0.00141 -2.61611 D29 0.70329 -0.00007 0.00000 -0.00015 -0.00015 0.70314 D30 -0.39601 -0.00033 0.00000 -0.00074 -0.00073 -0.39674 D31 -0.59588 -0.00017 0.00000 -0.00039 -0.00039 -0.59627 D32 1.78873 -0.00063 0.00000 -0.00143 -0.00143 1.78730 D33 -0.70541 -0.00154 0.00000 -0.00350 -0.00348 -0.70889 D34 -2.77214 -0.00046 0.00000 -0.00103 -0.00103 -2.77317 D35 1.45332 -0.00009 0.00000 -0.00020 -0.00020 1.45312 D36 0.59098 0.00061 0.00000 0.00138 0.00137 0.59235 D37 2.74544 0.00013 0.00000 0.00030 0.00029 2.74573 D38 -1.51519 -0.00007 0.00000 -0.00015 -0.00015 -1.51534 D39 -1.51885 0.00067 0.00000 0.00152 0.00151 -1.51734 D40 0.63562 0.00019 0.00000 0.00043 0.00043 0.63604 D41 2.65817 -0.00001 0.00000 -0.00002 -0.00001 2.65816 D42 2.74623 0.00058 0.00000 0.00132 0.00131 2.74754 D43 -1.38249 0.00010 0.00000 0.00023 0.00022 -1.38227 D44 0.64006 -0.00010 0.00000 -0.00022 -0.00022 0.63985 D45 -0.32889 -0.00039 0.00000 -0.00088 -0.00087 -0.32976 D46 0.47593 0.00090 0.00000 0.00205 0.00203 0.47797 D47 -1.70442 -0.00044 0.00000 -0.00101 -0.00101 -1.70543 D48 2.51549 0.00018 0.00000 0.00041 0.00041 2.51590 D49 0.72248 -0.00021 0.00000 -0.00048 -0.00049 0.72199 D50 1.18191 -0.00115 0.00000 -0.00260 -0.00260 1.17931 D51 -1.94484 -0.00152 0.00000 -0.00346 -0.00346 -1.94830 D52 -0.00166 0.00004 0.00000 0.00008 0.00008 -0.00157 D53 -3.12681 -0.00052 0.00000 -0.00119 -0.00119 -3.12800 D54 3.12528 0.00042 0.00000 0.00095 0.00096 3.12623 D55 0.00012 -0.00014 0.00000 -0.00031 -0.00031 -0.00019 D56 3.11880 0.00057 0.00000 0.00130 0.00130 3.12010 D57 -0.01197 0.00030 0.00000 0.00068 0.00068 -0.01128 D58 -1.22811 0.00098 0.00000 0.00223 0.00223 -1.22588 D59 1.89686 0.00153 0.00000 0.00348 0.00348 1.90034 D60 0.01178 -0.00009 0.00000 -0.00019 -0.00019 0.01158 D61 -3.11769 -0.00048 0.00000 -0.00110 -0.00110 -3.11879 D62 0.01854 -0.00033 0.00000 -0.00076 -0.00076 0.01778 D63 2.04690 -0.00005 0.00000 -0.00011 -0.00011 2.04679 D64 -2.00880 -0.00044 0.00000 -0.00099 -0.00100 -2.00979 D65 -0.01848 0.00025 0.00000 0.00058 0.00058 -0.01790 D66 -2.05083 0.00007 0.00000 0.00015 0.00015 -2.05068 D67 2.00943 0.00048 0.00000 0.00108 0.00109 2.01052 D68 1.13682 0.00033 0.00000 0.00075 0.00075 1.13757 D69 0.36990 -0.00059 0.00000 -0.00135 -0.00135 0.36855 D70 -0.86725 0.00012 0.00000 0.00028 0.00029 -0.86696 D71 -1.63417 -0.00080 0.00000 -0.00181 -0.00181 -1.63598 D72 -3.00252 0.00020 0.00000 0.00046 0.00046 -3.00206 D73 2.51374 -0.00072 0.00000 -0.00164 -0.00164 2.51211 Item Value Threshold Converged? Maximum Force 0.022008 0.000450 NO RMS Force 0.002614 0.000300 NO Maximum Displacement 0.026822 0.001800 NO RMS Displacement 0.008442 0.001200 NO Predicted change in Energy=-8.831316D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996242 0.635916 1.278742 2 6 0 1.989417 1.379876 0.741026 3 6 0 1.737277 -1.389424 0.123070 4 6 0 0.799889 -0.756556 0.861167 5 1 0 0.314446 1.018304 2.034398 6 1 0 -0.135354 -1.228904 1.161569 7 6 0 2.918046 0.824195 -0.302916 8 1 0 2.552484 1.145090 -1.302685 9 1 0 3.927434 1.265521 -0.191132 10 6 0 3.023080 -0.715181 -0.270349 11 1 0 3.360776 -1.079600 -1.259531 12 1 0 3.808454 -1.021193 0.454603 13 1 0 1.628868 -2.422367 -0.197527 14 1 0 2.156233 2.418673 1.016177 15 6 0 -1.773931 -0.813052 -1.129351 16 1 0 -1.329008 -1.678972 -1.569717 17 6 0 -1.863221 0.500906 -1.416022 18 1 0 -1.520847 1.156553 -2.187508 19 8 0 -2.435166 -1.100614 0.078240 20 8 0 -2.588902 1.175104 -0.420286 21 6 0 -2.959812 0.169264 0.569725 22 1 0 -4.054826 0.106124 0.602090 23 1 0 -2.452866 0.410921 1.512688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352408 0.000000 3 C 2.446776 2.848590 0.000000 4 C 1.466936 2.448213 1.350557 0.000000 5 H 1.087236 2.146875 3.387444 2.182258 0.000000 6 H 2.184444 3.390758 2.147323 1.089971 2.452365 7 C 2.496080 1.503645 2.544757 2.887983 3.504204 8 H 3.056944 2.132820 3.020116 3.371957 4.020076 9 H 3.338984 2.153580 3.456045 3.870098 4.250622 10 C 2.886731 2.545703 1.504219 2.494918 3.956454 11 H 3.869993 3.454255 2.154838 3.340637 4.952908 12 H 3.366564 3.025899 2.129621 3.047423 4.343201 13 H 3.454371 3.932928 1.086970 2.140786 4.306670 14 H 2.143067 1.087490 3.933798 3.456265 2.527842 15 C 3.946173 4.740256 3.772181 3.254214 4.210046 16 H 4.345022 5.070308 3.514466 3.360395 4.792273 17 C 3.931477 4.502029 4.348073 3.722762 4.112825 18 H 4.315285 4.576913 4.736681 4.282549 4.605638 19 O 4.028809 5.115569 4.182666 3.346182 3.984561 20 O 4.003833 4.727745 5.058444 4.105768 3.805192 21 C 4.046089 5.098018 4.969070 3.882967 3.686041 22 H 5.123654 6.178561 6.001215 4.937570 4.687655 23 H 3.464347 4.611747 4.767555 3.516803 2.880817 6 7 8 9 10 6 H 0.000000 7 C 3.960200 0.000000 8 H 4.351192 1.111821 0.000000 9 H 4.955624 1.107307 1.772157 0.000000 10 C 3.505711 1.543298 2.178941 2.178832 0.000000 11 H 4.255226 2.176133 2.367370 2.638592 1.106942 12 H 4.012053 2.184517 3.059134 2.379115 1.111760 13 H 2.526653 3.494745 3.847231 4.345568 2.205360 14 H 4.310143 2.205159 2.675098 2.434031 3.496800 15 C 2.847136 5.037680 4.752076 6.140544 4.874299 16 H 3.014515 5.089999 4.807558 6.180673 4.643052 17 C 3.552710 4.919759 4.463885 5.967971 5.164047 18 H 4.338931 4.833830 4.168341 5.803547 5.275051 19 O 2.545426 5.701494 5.641523 6.793661 5.482930 20 O 3.781721 5.519364 5.216644 6.520990 5.923681 21 C 3.206667 5.978264 5.902843 7.015329 6.105978 22 H 4.178227 7.067928 6.954435 8.104929 7.178611 23 H 2.860625 5.684532 5.789547 6.658947 5.867991 11 12 13 14 15 11 H 0.000000 12 H 1.772592 0.000000 13 H 2.435237 2.671920 0.000000 14 H 4.343694 3.857185 5.018650 0.000000 15 C 5.143269 5.806484 3.877788 5.522094 0.000000 16 H 4.738095 5.560941 3.344335 5.968622 1.068502 17 C 5.460095 6.163110 4.714334 5.074390 1.347827 18 H 5.449015 6.334412 5.166178 5.037604 2.250131 19 O 5.948362 6.255457 4.282458 5.860550 1.406484 20 O 6.417685 6.820213 5.548062 5.111378 2.262678 21 C 6.697438 6.873126 5.325525 5.606520 2.293059 22 H 7.737101 7.945047 6.271924 6.640527 3.007533 23 H 6.610997 6.509579 5.254799 5.051869 2.989889 16 17 18 19 20 16 H 0.000000 17 C 2.249638 0.000000 18 H 2.908379 1.068777 0.000000 19 O 2.067328 2.263803 3.326318 0.000000 20 O 3.324796 1.404509 2.064984 2.334749 0.000000 21 C 3.263849 2.292529 3.263081 1.459247 1.459250 22 H 3.915788 3.005289 3.912328 2.086609 2.082524 23 H 3.889979 2.988833 3.887940 2.083914 2.082996 21 22 23 21 C 0.000000 22 H 1.097310 0.000000 23 H 1.097530 1.867717 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 1.138446 0.872424 1.022243 2 6 0 2.087824 1.458757 0.258107 3 6 0 1.764800 -1.371414 0.274188 4 6 0 0.897668 -0.571799 0.931989 5 1 0 0.525699 1.424800 1.730413 6 1 0 -0.012137 -0.945207 1.401945 7 6 0 2.920914 0.669213 -0.713248 8 1 0 2.474402 0.777554 -1.725688 9 1 0 3.939229 1.098768 -0.781420 10 6 0 3.017461 -0.829587 -0.358220 11 1 0 3.267729 -1.405810 -1.269622 12 1 0 3.859140 -0.992802 0.349556 13 1 0 1.622386 -2.446002 0.193672 14 1 0 2.284634 2.527861 0.288402 15 6 0 -1.835575 -0.988795 -0.784230 16 1 0 -1.435601 -1.939835 -1.062149 17 6 0 -1.939509 0.235064 -1.339212 18 1 0 -1.658974 0.701415 -2.259050 19 8 0 -2.394349 -0.994299 0.506483 20 8 0 -2.573623 1.124914 -0.456766 21 6 0 -2.866585 0.364143 0.753527 22 1 0 -3.955360 0.336902 0.887385 23 1 0 -2.280032 0.789396 1.577958 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0587800 0.5711004 0.5377037 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 348.7993525601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000857 0.000856 -0.000067 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574319033735E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9984 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 0.009287440 0.004031983 -0.005576047 2 6 -0.008191212 -0.007446088 0.004649616 3 6 -0.006248769 0.005481427 0.005552535 4 6 0.007888540 -0.002105229 -0.005426666 5 1 0.000792202 0.001012343 -0.001170648 6 1 0.000954253 -0.000673116 -0.000608198 7 6 -0.001340631 -0.001155873 0.000848571 8 1 -0.000115721 0.000454853 0.000464362 9 1 -0.000136209 -0.000203357 -0.000006256 10 6 -0.001967586 0.000698595 0.000656052 11 1 0.000126245 -0.000086893 0.000178042 12 1 -0.000149259 0.000147668 -0.000079838 13 1 -0.000217469 0.000833385 0.000465183 14 1 -0.000553476 -0.001054918 -0.000021445 15 6 -0.000807099 0.003303333 0.000284519 16 1 -0.000302656 0.000501687 -0.000111800 17 6 -0.000041847 -0.002836887 0.001961752 18 1 -0.000210783 -0.000632692 0.000063728 19 8 0.000414215 0.001073573 -0.000771301 20 8 0.000165367 -0.001180227 -0.000326488 21 6 0.000600257 0.000224513 -0.001158165 22 1 0.000173303 -0.000315760 0.000002290 23 1 -0.000119105 -0.000072319 0.000130201 ------------------------------------------------------------------- Cartesian Forces: Max 0.009287440 RMS 0.002744926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013423387 RMS 0.001606792 Search for a local minimum. Step number 84 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 66 68 84 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 -1 1 1 ITU= 1 -1 1 1 1 1 1 0 1 0 1 0 -1 1 -1 1 1 -1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 0 0 1 1 1 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00858138 RMS(Int)= 0.00001785 Iteration 2 RMS(Cart)= 0.00001819 RMS(Int)= 0.00000851 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55568 -0.01342 0.00000 -0.05000 -0.04998 2.50570 R2 2.77211 -0.00211 0.00000 -0.00786 -0.00783 2.76427 R3 2.05458 -0.00062 0.00000 -0.00231 -0.00231 2.05227 R4 2.84148 -0.00217 0.00000 -0.00808 -0.00809 2.83339 R5 2.05506 -0.00110 0.00000 -0.00409 -0.00409 2.05097 R6 2.55218 -0.01132 0.00000 -0.04218 -0.04217 2.51002 R7 2.84256 -0.00227 0.00000 -0.00844 -0.00845 2.83411 R8 2.05408 -0.00091 0.00000 -0.00338 -0.00338 2.05070 R9 2.05975 -0.00025 0.00000 -0.00092 -0.00093 2.05882 R10 5.44396 0.00041 0.00000 0.00154 0.00155 5.44550 R11 5.40580 0.00050 0.00000 0.00185 0.00185 5.40764 R12 2.10104 -0.00030 0.00000 -0.00111 -0.00111 2.09993 R13 2.09251 -0.00021 0.00000 -0.00077 -0.00077 2.09174 R14 2.91641 -0.00257 0.00000 -0.00958 -0.00960 2.90681 R15 7.87702 -0.00038 0.00000 -0.00142 -0.00142 7.87560 R16 2.09182 0.00018 0.00000 0.00066 0.00066 2.09247 R17 2.10092 -0.00020 0.00000 -0.00074 -0.00074 2.10018 R18 8.95370 -0.00037 0.00000 -0.00139 -0.00139 8.95231 R19 2.01918 -0.00063 0.00000 -0.00234 -0.00234 2.01683 R20 2.54702 -0.00366 0.00000 -0.01364 -0.01364 2.53339 R21 2.65787 -0.00167 0.00000 -0.00620 -0.00620 2.65167 R22 2.01970 -0.00067 0.00000 -0.00250 -0.00250 2.01720 R23 2.65414 -0.00145 0.00000 -0.00538 -0.00538 2.64875 R24 2.75758 -0.00152 0.00000 -0.00567 -0.00567 2.75190 R25 2.75758 -0.00152 0.00000 -0.00566 -0.00566 2.75193 R26 2.07362 -0.00015 0.00000 -0.00058 -0.00058 2.07304 R27 2.07403 0.00010 0.00000 0.00036 0.00036 2.07439 A1 2.10284 0.00122 0.00000 0.00455 0.00458 2.10742 A2 2.14526 -0.00136 0.00000 -0.00508 -0.00510 2.14016 A3 2.03505 0.00014 0.00000 0.00053 0.00052 2.03558 A4 2.12503 0.00025 0.00000 0.00095 0.00095 2.12597 A5 2.13829 -0.00060 0.00000 -0.00222 -0.00222 2.13607 A6 2.01965 0.00034 0.00000 0.00127 0.00127 2.02092 A7 2.12491 -0.00019 0.00000 -0.00072 -0.00072 2.12419 A8 2.13800 -0.00028 0.00000 -0.00103 -0.00102 2.13698 A9 2.01980 0.00046 0.00000 0.00171 0.00172 2.02152 A10 2.10305 0.00090 0.00000 0.00334 0.00337 2.10642 A11 2.03505 0.00006 0.00000 0.00021 0.00020 2.03525 A12 2.14492 -0.00094 0.00000 -0.00352 -0.00354 2.14137 A13 1.98489 0.00057 0.00000 0.00213 0.00213 1.98703 A14 2.07208 0.00037 0.00000 0.00136 0.00137 2.07345 A15 1.89081 0.00028 0.00000 0.00103 0.00103 1.89184 A16 1.92367 0.00049 0.00000 0.00184 0.00186 1.92553 A17 1.97795 -0.00111 0.00000 -0.00414 -0.00417 1.97378 A18 1.84987 -0.00025 0.00000 -0.00094 -0.00095 1.84892 A19 1.90630 0.00050 0.00000 0.00188 0.00190 1.90819 A20 1.91068 0.00015 0.00000 0.00055 0.00055 1.91123 A21 2.10944 0.00002 0.00000 0.00009 0.00009 2.10953 A22 1.97625 -0.00113 0.00000 -0.00422 -0.00425 1.97201 A23 1.92509 0.00082 0.00000 0.00307 0.00308 1.92817 A24 1.88591 0.00014 0.00000 0.00051 0.00052 1.88643 A25 1.90740 0.00022 0.00000 0.00082 0.00084 1.90823 A26 1.91388 0.00021 0.00000 0.00080 0.00080 1.91468 A27 1.85103 -0.00021 0.00000 -0.00078 -0.00078 1.85025 A28 1.36759 -0.00015 0.00000 -0.00057 -0.00057 1.36702 A29 2.38907 0.00025 0.00000 0.00092 0.00092 2.39000 A30 1.96484 -0.00068 0.00000 -0.00253 -0.00253 1.96231 A31 1.92921 0.00043 0.00000 0.00160 0.00160 1.93081 A32 1.85736 -0.00045 0.00000 -0.00168 -0.00167 1.85568 A33 2.38963 0.00005 0.00000 0.00019 0.00019 2.38981 A34 1.92986 0.00050 0.00000 0.00186 0.00186 1.93172 A35 1.96362 -0.00055 0.00000 -0.00204 -0.00205 1.96157 A36 1.72959 -0.00078 0.00000 -0.00290 -0.00290 1.72669 A37 1.85489 -0.00039 0.00000 -0.00147 -0.00147 1.85342 A38 1.85609 -0.00053 0.00000 -0.00197 -0.00197 1.85412 A39 1.85454 -0.00001 0.00000 -0.00003 -0.00004 1.85450 A40 1.89509 -0.00021 0.00000 -0.00078 -0.00078 1.89431 A41 1.89117 -0.00003 0.00000 -0.00010 -0.00010 1.89107 A42 1.88948 0.00005 0.00000 0.00019 0.00019 1.88967 A43 1.88990 -0.00001 0.00000 -0.00003 -0.00002 1.88988 A44 2.03561 0.00019 0.00000 0.00069 0.00069 2.03630 A45 0.88262 -0.00052 0.00000 -0.00194 -0.00194 0.88067 A46 2.27275 0.00029 0.00000 0.00109 0.00110 2.27385 A47 1.71381 0.00060 0.00000 0.00224 0.00224 1.71606 D1 0.00838 0.00023 0.00000 0.00084 0.00084 0.00922 D2 3.12664 0.00013 0.00000 0.00049 0.00049 3.12713 D3 3.14138 0.00021 0.00000 0.00080 0.00081 -3.14099 D4 -0.02354 0.00012 0.00000 0.00045 0.00045 -0.02309 D5 0.20726 0.00017 0.00000 0.00062 0.00062 0.20789 D6 -2.91553 -0.00020 0.00000 -0.00075 -0.00075 -2.91627 D7 -2.92627 0.00018 0.00000 0.00069 0.00069 -2.92558 D8 0.23413 -0.00018 0.00000 -0.00068 -0.00068 0.23344 D9 2.33317 0.00038 0.00000 0.00141 0.00140 2.33458 D10 -0.81670 0.00037 0.00000 0.00139 0.00139 -0.81531 D11 1.70660 0.00002 0.00000 0.00006 0.00006 1.70666 D12 -2.55985 0.00014 0.00000 0.00052 0.00052 -2.55933 D13 -0.41180 -0.00010 0.00000 -0.00036 -0.00036 -0.41217 D14 -1.41316 0.00012 0.00000 0.00044 0.00044 -1.41272 D15 0.60358 0.00024 0.00000 0.00089 0.00090 0.60448 D16 2.75162 0.00000 0.00000 0.00002 0.00002 2.75164 D17 0.02642 0.00023 0.00000 0.00085 0.00085 0.02727 D18 -3.13520 0.00063 0.00000 0.00236 0.00236 -3.13284 D19 3.13332 -0.00004 0.00000 -0.00016 -0.00016 3.13316 D20 -0.02829 0.00036 0.00000 0.00134 0.00134 -0.02695 D21 -0.42885 0.00002 0.00000 0.00009 0.00009 -0.42876 D22 -2.57246 -0.00007 0.00000 -0.00026 -0.00026 -2.57272 D23 1.69461 -0.00034 0.00000 -0.00127 -0.00128 1.69333 D24 2.74522 0.00029 0.00000 0.00109 0.00109 2.74631 D25 0.60161 0.00020 0.00000 0.00074 0.00074 0.60235 D26 -1.41451 -0.00007 0.00000 -0.00027 -0.00028 -1.41479 D27 0.50619 -0.00027 0.00000 -0.00100 -0.00100 0.50519 D28 -2.61611 -0.00067 0.00000 -0.00249 -0.00249 -2.61859 D29 0.70314 -0.00045 0.00000 -0.00168 -0.00167 0.70147 D30 -0.39674 -0.00047 0.00000 -0.00176 -0.00176 -0.39850 D31 -0.59627 0.00045 0.00000 0.00166 0.00166 -0.59461 D32 1.78730 0.00059 0.00000 0.00219 0.00219 1.78949 D33 -0.70889 0.00066 0.00000 0.00246 0.00249 -0.70640 D34 -2.77317 0.00008 0.00000 0.00030 0.00030 -2.77287 D35 1.45312 -0.00021 0.00000 -0.00079 -0.00079 1.45233 D36 0.59235 -0.00037 0.00000 -0.00138 -0.00139 0.59096 D37 2.74573 0.00007 0.00000 0.00024 0.00023 2.74597 D38 -1.51534 0.00006 0.00000 0.00022 0.00022 -1.51512 D39 -1.51734 -0.00034 0.00000 -0.00128 -0.00129 -1.51862 D40 0.63604 0.00009 0.00000 0.00034 0.00034 0.63639 D41 2.65816 0.00009 0.00000 0.00032 0.00033 2.65848 D42 2.74754 -0.00041 0.00000 -0.00151 -0.00152 2.74602 D43 -1.38227 0.00003 0.00000 0.00011 0.00011 -1.38216 D44 0.63985 0.00003 0.00000 0.00009 0.00009 0.63994 D45 -0.32976 0.00073 0.00000 0.00271 0.00272 -0.32704 D46 0.47797 -0.00038 0.00000 -0.00141 -0.00143 0.47654 D47 -1.70543 0.00034 0.00000 0.00125 0.00126 -1.70417 D48 2.51590 0.00009 0.00000 0.00032 0.00032 2.51621 D49 0.72199 -0.00028 0.00000 -0.00104 -0.00105 0.72095 D50 1.17931 0.00099 0.00000 0.00370 0.00370 1.18301 D51 -1.94830 0.00122 0.00000 0.00453 0.00453 -1.94377 D52 -0.00157 0.00004 0.00000 0.00014 0.00014 -0.00144 D53 -3.12800 0.00010 0.00000 0.00036 0.00036 -3.12764 D54 3.12623 -0.00019 0.00000 -0.00070 -0.00070 3.12553 D55 -0.00019 -0.00013 0.00000 -0.00048 -0.00048 -0.00067 D56 3.12010 -0.00020 0.00000 -0.00074 -0.00074 3.11936 D57 -0.01128 -0.00004 0.00000 -0.00014 -0.00014 -0.01143 D58 -1.22588 -0.00081 0.00000 -0.00302 -0.00302 -1.22890 D59 1.90034 -0.00087 0.00000 -0.00322 -0.00322 1.89712 D60 0.01158 0.00024 0.00000 0.00089 0.00089 0.01248 D61 -3.11879 0.00028 0.00000 0.00105 0.00104 -3.11775 D62 0.01778 0.00018 0.00000 0.00066 0.00067 0.01845 D63 2.04679 0.00013 0.00000 0.00049 0.00048 2.04727 D64 -2.00979 0.00020 0.00000 0.00076 0.00076 -2.00903 D65 -0.01790 -0.00025 0.00000 -0.00093 -0.00093 -0.01883 D66 -2.05068 -0.00003 0.00000 -0.00010 -0.00010 -2.05078 D67 2.01052 -0.00029 0.00000 -0.00107 -0.00107 2.00945 D68 1.13757 -0.00017 0.00000 -0.00062 -0.00062 1.13695 D69 0.36855 0.00015 0.00000 0.00057 0.00057 0.36912 D70 -0.86696 -0.00014 0.00000 -0.00052 -0.00052 -0.86748 D71 -1.63598 0.00018 0.00000 0.00067 0.00067 -1.63531 D72 -3.00206 -0.00033 0.00000 -0.00124 -0.00124 -3.00329 D73 2.51211 -0.00001 0.00000 -0.00004 -0.00005 2.51206 Item Value Threshold Converged? Maximum Force 0.013423 0.000450 NO RMS Force 0.001607 0.000300 NO Maximum Displacement 0.027267 0.001800 NO RMS Displacement 0.008585 0.001200 NO Predicted change in Energy=-1.667201D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.009359 0.635224 1.267520 2 6 0 1.981471 1.368704 0.742952 3 6 0 1.732554 -1.380731 0.127271 4 6 0 0.813160 -0.753606 0.852295 5 1 0 0.328875 1.018432 2.022188 6 1 0 -0.121333 -1.225698 1.153659 7 6 0 2.910398 0.821156 -0.298863 8 1 0 2.545839 1.143356 -1.297926 9 1 0 3.918588 1.263913 -0.185940 10 6 0 3.016588 -0.713041 -0.266025 11 1 0 3.356095 -1.078255 -1.254682 12 1 0 3.800842 -1.018901 0.459604 13 1 0 1.619865 -2.412480 -0.189609 14 1 0 2.142836 2.405137 1.021698 15 6 0 -1.775757 -0.809398 -1.130663 16 1 0 -1.332890 -1.675013 -1.570691 17 6 0 -1.865344 0.497430 -1.415997 18 1 0 -1.525662 1.152143 -2.187639 19 8 0 -2.430680 -1.097863 0.076336 20 8 0 -2.586129 1.172916 -0.421593 21 6 0 -2.952175 0.169634 0.568417 22 1 0 -4.046714 0.105807 0.604911 23 1 0 -2.441073 0.411717 1.509245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325958 0.000000 3 C 2.426366 2.828500 0.000000 4 C 1.462791 2.425099 1.328243 0.000000 5 H 1.086016 2.119011 3.364076 2.177912 0.000000 6 H 2.180473 3.364727 2.124713 1.089481 2.448090 7 C 2.470238 1.499364 2.533222 2.864166 3.477134 8 H 3.033230 2.129431 3.010587 3.350237 3.994208 9 H 3.312311 2.150870 3.445430 3.846036 4.221626 10 C 2.863311 2.534396 1.499745 2.471311 3.931631 11 H 3.847686 3.444959 2.153409 3.318323 4.929304 12 H 3.343835 3.015137 2.125836 3.025034 4.318211 13 H 3.432848 3.911238 1.085181 2.118537 4.281338 14 H 2.116079 1.085326 3.911665 3.431384 2.492867 15 C 3.949061 4.729833 3.770553 3.261553 4.208432 16 H 4.344971 5.059856 3.516621 3.365320 4.787994 17 C 3.934993 4.496462 4.342123 3.726208 4.111832 18 H 4.316440 4.575505 4.731831 4.282892 4.602154 19 O 4.031920 5.098569 4.173143 3.353077 3.984995 20 O 4.008709 4.717782 5.047117 4.109677 3.806991 21 C 4.049602 5.080266 4.954284 3.887250 3.687709 22 H 5.126716 6.160599 5.986475 4.941475 4.689066 23 H 3.466102 4.589327 4.747829 3.518465 2.881635 6 7 8 9 10 6 H 0.000000 7 C 3.935839 0.000000 8 H 4.328567 1.111235 0.000000 9 H 4.930887 1.106902 1.770730 0.000000 10 C 3.482079 1.538219 2.175462 2.174481 0.000000 11 H 4.232535 2.172556 2.365151 2.635215 1.107289 12 H 3.988475 2.180361 3.056027 2.375254 1.111369 13 H 2.498918 3.483363 3.837938 4.335898 2.201084 14 H 4.280986 2.200461 2.671172 2.431887 3.484926 15 C 2.851062 5.030969 4.745252 6.133244 4.870673 16 H 3.015268 5.084674 4.802306 6.175180 4.641714 17 C 3.551602 4.915334 4.459787 5.962751 5.159549 18 H 4.334805 4.832769 4.167588 5.801650 5.272907 19 O 2.551480 5.687752 5.628268 6.779379 5.471566 20 O 3.782855 5.509139 5.206336 6.509620 5.913669 21 C 3.209849 5.962082 5.887235 6.998134 6.091104 22 H 4.181226 7.051947 6.939673 8.087811 7.163748 23 H 2.861601 5.663492 5.769298 6.636654 5.848310 11 12 13 14 15 11 H 0.000000 12 H 1.772033 0.000000 13 H 2.434961 2.668371 0.000000 14 H 4.334504 3.845643 4.995018 0.000000 15 C 5.140387 5.802697 3.871137 5.506475 0.000000 16 H 4.737358 5.559477 3.342156 5.953888 1.067261 17 C 5.456394 6.158149 4.703008 5.064308 1.340611 18 H 5.447626 6.331901 5.156840 5.032665 2.242183 19 O 5.937909 6.243796 4.266832 5.837959 1.403204 20 O 6.408731 6.809843 5.531660 5.095544 2.255892 21 C 6.683951 6.857674 5.305230 5.582300 2.286774 22 H 7.724097 7.929074 6.251652 6.615978 3.001177 23 H 6.592910 6.489215 5.230049 5.022315 2.983769 16 17 18 19 20 16 H 0.000000 17 C 2.242085 0.000000 18 H 2.900103 1.067456 0.000000 19 O 2.061782 2.256462 3.317705 0.000000 20 O 3.316886 1.401661 2.060082 2.329921 0.000000 21 C 3.255855 2.286165 3.255166 1.456245 1.456257 22 H 3.907609 2.999302 3.904978 2.083214 2.079842 23 H 3.881819 2.982592 3.879840 2.081386 2.080529 21 22 23 21 C 0.000000 22 H 1.097006 0.000000 23 H 1.097720 1.868017 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 1.151643 0.870080 1.008376 2 6 0 2.079760 1.448797 0.258810 3 6 0 1.760203 -1.361542 0.275731 4 6 0 0.911032 -0.570160 0.921372 5 1 0 0.541406 1.423690 1.715878 6 1 0 0.002884 -0.942659 1.394112 7 6 0 2.911625 0.666714 -0.713013 8 1 0 2.464382 0.775535 -1.724435 9 1 0 3.928745 1.097839 -0.782498 10 6 0 3.009958 -0.826677 -0.357724 11 1 0 3.260425 -1.404461 -1.268504 12 1 0 3.851834 -0.988946 0.349422 13 1 0 1.613670 -2.434127 0.200175 14 1 0 2.271526 2.516525 0.292226 15 6 0 -1.839662 -0.985945 -0.781136 16 1 0 -1.442236 -1.936836 -1.058454 17 6 0 -1.944769 0.230737 -1.334197 18 1 0 -1.668557 0.695349 -2.254690 19 8 0 -2.389905 -0.991401 0.509672 20 8 0 -2.572506 1.122276 -0.453426 21 6 0 -2.858477 0.365011 0.757133 22 1 0 -3.946187 0.338140 0.897082 23 1 0 -2.266480 0.790856 1.577610 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0762872 0.5729758 0.5396352 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 349.5618208905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000451 -0.000885 0.000028 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.570184325662E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9985 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 -0.015292281 -0.008737234 0.009943529 2 6 0.014284635 0.012308711 -0.006656950 3 6 0.010687591 -0.009436684 -0.008852855 4 6 -0.013684354 0.004962606 0.008953608 5 1 -0.001406895 0.000760808 0.000671874 6 1 -0.000962861 -0.000618418 0.000301230 7 6 0.002172695 0.000826929 -0.002293393 8 1 -0.000185536 0.000658174 -0.000115928 9 1 0.000340134 0.000144038 -0.000075156 10 6 0.002407579 -0.000915851 -0.001462797 11 1 0.000210912 -0.000280179 0.000120900 12 1 0.000355487 -0.000087680 0.000120688 13 1 0.000355898 -0.001414652 -0.000721243 14 1 0.000820443 0.001768261 -0.000014637 15 6 0.001207891 -0.005535195 -0.000054637 16 1 0.000216164 -0.000435445 -0.000711966 17 6 0.000734015 0.005322472 -0.002095296 18 1 0.000179005 0.000102556 -0.000872568 19 8 -0.000297502 -0.001601579 0.001342624 20 8 -0.000818643 0.001774448 0.000363424 21 6 -0.000864211 0.000689665 0.001482404 22 1 -0.000234626 -0.000235521 0.000246186 23 1 -0.000225543 -0.000020228 0.000380960 ------------------------------------------------------------------- Cartesian Forces: Max 0.015292281 RMS 0.004651551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022113157 RMS 0.002644177 Search for a local minimum. Step number 85 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 66 68 85 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 -1 1 ITU= 1 1 -1 1 1 1 1 1 0 1 0 1 0 -1 1 -1 1 1 -1 1 ITU= -1 1 1 1 1 1 1 1 1 1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 0 0 1 1 1 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00853534 RMS(Int)= 0.00001815 Iteration 2 RMS(Cart)= 0.00001858 RMS(Int)= 0.00000890 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50570 0.02211 0.00000 0.05000 0.05002 2.55571 R2 2.76427 0.00338 0.00000 0.00765 0.00768 2.77195 R3 2.05227 0.00104 0.00000 0.00235 0.00235 2.05462 R4 2.83339 0.00361 0.00000 0.00817 0.00816 2.84155 R5 2.05097 0.00181 0.00000 0.00409 0.00409 2.05505 R6 2.51002 0.01889 0.00000 0.04272 0.04273 2.55274 R7 2.83411 0.00367 0.00000 0.00831 0.00829 2.84240 R8 2.05070 0.00152 0.00000 0.00343 0.00343 2.05413 R9 2.05882 0.00044 0.00000 0.00099 0.00099 2.05981 R10 5.44550 -0.00054 0.00000 -0.00123 -0.00123 5.44427 R11 5.40764 -0.00009 0.00000 -0.00021 -0.00021 5.40743 R12 2.09993 0.00050 0.00000 0.00112 0.00112 2.10105 R13 2.09174 0.00036 0.00000 0.00081 0.00081 2.09255 R14 2.90681 0.00420 0.00000 0.00951 0.00948 2.91629 R15 7.87560 0.00067 0.00000 0.00151 0.00151 7.87711 R16 2.09247 -0.00031 0.00000 -0.00071 -0.00071 2.09177 R17 2.10018 0.00035 0.00000 0.00080 0.00080 2.10098 R18 8.95231 0.00055 0.00000 0.00125 0.00125 8.95356 R19 2.01683 0.00102 0.00000 0.00231 0.00231 2.01914 R20 2.53339 0.00573 0.00000 0.01295 0.01295 2.54634 R21 2.65167 0.00264 0.00000 0.00598 0.00598 2.65765 R22 2.01720 0.00107 0.00000 0.00243 0.00243 2.01963 R23 2.64875 0.00230 0.00000 0.00521 0.00521 2.65397 R24 2.75190 0.00248 0.00000 0.00561 0.00560 2.75751 R25 2.75193 0.00242 0.00000 0.00547 0.00547 2.75740 R26 2.07304 0.00026 0.00000 0.00058 0.00058 2.07362 R27 2.07439 -0.00017 0.00000 -0.00039 -0.00039 2.07400 A1 2.10742 -0.00206 0.00000 -0.00466 -0.00463 2.10279 A2 2.14016 0.00162 0.00000 0.00366 0.00364 2.14380 A3 2.03558 0.00044 0.00000 0.00100 0.00100 2.03657 A4 2.12597 -0.00036 0.00000 -0.00081 -0.00081 2.12516 A5 2.13607 0.00093 0.00000 0.00209 0.00210 2.13816 A6 2.02092 -0.00057 0.00000 -0.00129 -0.00129 2.01963 A7 2.12419 0.00038 0.00000 0.00086 0.00085 2.12504 A8 2.13698 0.00041 0.00000 0.00092 0.00092 2.13789 A9 2.02152 -0.00077 0.00000 -0.00174 -0.00174 2.01978 A10 2.10642 -0.00157 0.00000 -0.00354 -0.00351 2.10291 A11 2.03525 0.00046 0.00000 0.00103 0.00103 2.03628 A12 2.14137 0.00110 0.00000 0.00249 0.00247 2.14384 A13 1.98703 -0.00121 0.00000 -0.00272 -0.00272 1.98431 A14 2.07345 -0.00123 0.00000 -0.00278 -0.00278 2.07067 A15 1.89184 -0.00078 0.00000 -0.00176 -0.00176 1.89008 A16 1.92553 -0.00079 0.00000 -0.00178 -0.00176 1.92376 A17 1.97378 0.00182 0.00000 0.00411 0.00408 1.97786 A18 1.84892 0.00041 0.00000 0.00092 0.00092 1.84984 A19 1.90819 -0.00039 0.00000 -0.00087 -0.00085 1.90734 A20 1.91123 -0.00037 0.00000 -0.00083 -0.00083 1.91040 A21 2.10953 0.00011 0.00000 0.00024 0.00024 2.10977 A22 1.97201 0.00191 0.00000 0.00431 0.00428 1.97628 A23 1.92817 -0.00129 0.00000 -0.00292 -0.00290 1.92527 A24 1.88643 -0.00020 0.00000 -0.00044 -0.00044 1.88600 A25 1.90823 -0.00025 0.00000 -0.00057 -0.00056 1.90767 A26 1.91468 -0.00049 0.00000 -0.00112 -0.00111 1.91356 A27 1.85025 0.00022 0.00000 0.00050 0.00050 1.85074 A28 1.36702 0.00021 0.00000 0.00047 0.00047 1.36748 A29 2.39000 -0.00058 0.00000 -0.00131 -0.00131 2.38869 A30 1.96231 0.00126 0.00000 0.00285 0.00285 1.96515 A31 1.93081 -0.00068 0.00000 -0.00153 -0.00153 1.92928 A32 1.85568 0.00086 0.00000 0.00194 0.00194 1.85763 A33 2.38981 -0.00050 0.00000 -0.00114 -0.00113 2.38868 A34 1.93172 -0.00075 0.00000 -0.00170 -0.00170 1.93002 A35 1.96157 0.00126 0.00000 0.00285 0.00285 1.96441 A36 1.72669 0.00116 0.00000 0.00263 0.00263 1.72932 A37 1.85342 0.00061 0.00000 0.00139 0.00139 1.85481 A38 1.85412 0.00082 0.00000 0.00185 0.00185 1.85597 A39 1.85450 0.00001 0.00000 0.00001 0.00001 1.85451 A40 1.89431 0.00009 0.00000 0.00020 0.00020 1.89451 A41 1.89107 0.00015 0.00000 0.00035 0.00035 1.89142 A42 1.88967 0.00016 0.00000 0.00036 0.00036 1.89003 A43 1.88988 0.00003 0.00000 0.00007 0.00008 1.88996 A44 2.03630 -0.00041 0.00000 -0.00092 -0.00093 2.03538 A45 0.88067 0.00121 0.00000 0.00274 0.00274 0.88341 A46 2.27385 -0.00065 0.00000 -0.00147 -0.00147 2.27239 A47 1.71606 -0.00123 0.00000 -0.00278 -0.00277 1.71328 D1 0.00922 -0.00007 0.00000 -0.00017 -0.00017 0.00906 D2 3.12713 -0.00018 0.00000 -0.00040 -0.00040 3.12673 D3 -3.14099 0.00009 0.00000 0.00021 0.00022 -3.14077 D4 -0.02309 -0.00001 0.00000 -0.00002 -0.00001 -0.02310 D5 0.20789 -0.00036 0.00000 -0.00081 -0.00080 0.20709 D6 -2.91627 0.00007 0.00000 0.00015 0.00015 -2.91612 D7 -2.92558 -0.00052 0.00000 -0.00118 -0.00118 -2.92676 D8 0.23344 -0.00010 0.00000 -0.00022 -0.00022 0.23322 D9 2.33458 -0.00002 0.00000 -0.00004 -0.00004 2.33453 D10 -0.81531 0.00013 0.00000 0.00030 0.00030 -0.81501 D11 1.70666 0.00005 0.00000 0.00011 0.00010 1.70676 D12 -2.55933 -0.00034 0.00000 -0.00076 -0.00076 -2.56009 D13 -0.41217 -0.00010 0.00000 -0.00022 -0.00023 -0.41240 D14 -1.41272 0.00012 0.00000 0.00028 0.00027 -1.41245 D15 0.60448 -0.00026 0.00000 -0.00059 -0.00059 0.60389 D16 2.75164 -0.00002 0.00000 -0.00005 -0.00005 2.75158 D17 0.02727 -0.00057 0.00000 -0.00129 -0.00129 0.02598 D18 -3.13284 -0.00103 0.00000 -0.00232 -0.00232 -3.13516 D19 3.13316 -0.00005 0.00000 -0.00011 -0.00011 3.13305 D20 -0.02695 -0.00051 0.00000 -0.00115 -0.00114 -0.02810 D21 -0.42876 0.00017 0.00000 0.00038 0.00038 -0.42838 D22 -2.57272 0.00009 0.00000 0.00020 0.00021 -2.57251 D23 1.69333 0.00063 0.00000 0.00143 0.00143 1.69476 D24 2.74631 -0.00034 0.00000 -0.00077 -0.00077 2.74554 D25 0.60235 -0.00042 0.00000 -0.00095 -0.00094 0.60141 D26 -1.41479 0.00012 0.00000 0.00028 0.00028 -1.41451 D27 0.50519 0.00022 0.00000 0.00050 0.00050 0.50569 D28 -2.61859 0.00068 0.00000 0.00154 0.00154 -2.61705 D29 0.70147 -0.00002 0.00000 -0.00005 -0.00004 0.70143 D30 -0.39850 -0.00025 0.00000 -0.00056 -0.00055 -0.39905 D31 -0.59461 -0.00020 0.00000 -0.00046 -0.00046 -0.59507 D32 1.78949 -0.00066 0.00000 -0.00150 -0.00150 1.78799 D33 -0.70640 -0.00154 0.00000 -0.00349 -0.00347 -0.70987 D34 -2.77287 -0.00045 0.00000 -0.00102 -0.00101 -2.77388 D35 1.45233 -0.00005 0.00000 -0.00010 -0.00011 1.45222 D36 0.59096 0.00061 0.00000 0.00139 0.00137 0.59233 D37 2.74597 0.00009 0.00000 0.00021 0.00021 2.74617 D38 -1.51512 -0.00006 0.00000 -0.00014 -0.00014 -1.51526 D39 -1.51862 0.00067 0.00000 0.00152 0.00152 -1.51711 D40 0.63639 0.00015 0.00000 0.00035 0.00035 0.63673 D41 2.65848 0.00000 0.00000 0.00000 0.00000 2.65848 D42 2.74602 0.00060 0.00000 0.00136 0.00136 2.74738 D43 -1.38216 0.00008 0.00000 0.00019 0.00019 -1.38197 D44 0.63994 -0.00007 0.00000 -0.00016 -0.00016 0.63978 D45 -0.32704 -0.00039 0.00000 -0.00088 -0.00087 -0.32792 D46 0.47654 0.00097 0.00000 0.00219 0.00217 0.47871 D47 -1.70417 -0.00039 0.00000 -0.00087 -0.00087 -1.70504 D48 2.51621 0.00020 0.00000 0.00046 0.00045 2.51666 D49 0.72095 -0.00015 0.00000 -0.00034 -0.00035 0.72059 D50 1.18301 -0.00116 0.00000 -0.00262 -0.00262 1.18040 D51 -1.94377 -0.00157 0.00000 -0.00355 -0.00355 -1.94733 D52 -0.00144 0.00002 0.00000 0.00005 0.00005 -0.00139 D53 -3.12764 -0.00053 0.00000 -0.00121 -0.00121 -3.12885 D54 3.12553 0.00044 0.00000 0.00100 0.00100 3.12653 D55 -0.00067 -0.00011 0.00000 -0.00026 -0.00026 -0.00093 D56 3.11936 0.00058 0.00000 0.00132 0.00132 3.12068 D57 -0.01143 0.00029 0.00000 0.00064 0.00064 -0.01079 D58 -1.22890 0.00101 0.00000 0.00229 0.00229 -1.22661 D59 1.89712 0.00156 0.00000 0.00353 0.00354 1.90065 D60 0.01248 -0.00010 0.00000 -0.00024 -0.00024 0.01224 D61 -3.11775 -0.00050 0.00000 -0.00114 -0.00114 -3.11889 D62 0.01845 -0.00033 0.00000 -0.00075 -0.00075 0.01770 D63 2.04727 -0.00010 0.00000 -0.00022 -0.00023 2.04705 D64 -2.00903 -0.00045 0.00000 -0.00101 -0.00101 -2.01005 D65 -0.01883 0.00027 0.00000 0.00060 0.00060 -0.01823 D66 -2.05078 0.00008 0.00000 0.00018 0.00019 -2.05059 D67 2.00945 0.00046 0.00000 0.00104 0.00105 2.01050 D68 1.13695 0.00028 0.00000 0.00063 0.00063 1.13758 D69 0.36912 -0.00062 0.00000 -0.00141 -0.00141 0.36771 D70 -0.86748 0.00018 0.00000 0.00040 0.00040 -0.86708 D71 -1.63531 -0.00073 0.00000 -0.00164 -0.00164 -1.63695 D72 -3.00329 0.00023 0.00000 0.00051 0.00051 -3.00278 D73 2.51206 -0.00068 0.00000 -0.00153 -0.00153 2.51053 Item Value Threshold Converged? Maximum Force 0.022113 0.000450 NO RMS Force 0.002644 0.000300 NO Maximum Displacement 0.027308 0.001800 NO RMS Displacement 0.008535 0.001200 NO Predicted change in Energy=-9.449577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995920 0.635935 1.278550 2 6 0 1.989433 1.379580 0.740983 3 6 0 1.737414 -1.389661 0.123447 4 6 0 0.799580 -0.756553 0.861315 5 1 0 0.314424 1.020180 2.033567 6 1 0 -0.135247 -1.230027 1.161359 7 6 0 2.917964 0.823859 -0.303078 8 1 0 2.552040 1.145676 -1.302426 9 1 0 3.927483 1.264964 -0.191353 10 6 0 3.023040 -0.715447 -0.270278 11 1 0 3.361011 -1.080265 -1.259188 12 1 0 3.808563 -1.020998 0.454756 13 1 0 1.629157 -2.422781 -0.196723 14 1 0 2.156247 2.418406 1.016018 15 6 0 -1.773806 -0.812232 -1.129581 16 1 0 -1.328853 -1.677698 -1.570765 17 6 0 -1.863425 0.501453 -1.415703 18 1 0 -1.521245 1.156576 -2.187670 19 8 0 -2.434394 -1.100381 0.078090 20 8 0 -2.589546 1.175179 -0.420095 21 6 0 -2.959628 0.169108 0.569845 22 1 0 -4.054554 0.104623 0.602594 23 1 0 -2.452866 0.411087 1.512805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352425 0.000000 3 C 2.446859 2.848431 0.000000 4 C 1.466853 2.448120 1.350854 0.000000 5 H 1.087259 2.146065 3.388332 2.183193 0.000000 6 H 2.185198 3.391317 2.146999 1.090003 2.454870 7 C 2.496221 1.503682 2.544660 2.888090 3.503837 8 H 3.056597 2.132313 3.020706 3.372145 4.018896 9 H 3.339215 2.153700 3.455797 3.870196 4.250221 10 C 2.886922 2.545609 1.504134 2.495188 3.956855 11 H 3.870286 3.454381 2.154872 3.340995 4.953362 12 H 3.366753 3.025547 2.129633 3.047819 4.343738 13 H 3.454442 3.932816 1.086998 2.141018 4.307749 14 H 2.143008 1.087488 3.933634 3.456130 2.526411 15 C 3.945588 4.739728 3.772554 3.254087 4.209982 16 H 4.344659 5.069729 3.515012 3.360617 4.792715 17 C 3.931022 4.501879 4.348716 3.722765 4.112124 18 H 4.315306 4.577292 4.737451 4.282826 4.605120 19 O 4.027773 5.114673 4.182071 3.345183 3.984554 20 O 4.003966 4.728312 5.059291 4.106065 3.804934 21 C 4.045559 5.097817 4.969027 3.882453 3.685949 22 H 5.123133 6.178547 6.000779 4.936717 4.687632 23 H 3.464037 4.611692 4.767751 3.516564 2.880986 6 7 8 9 10 6 H 0.000000 7 C 3.960445 0.000000 8 H 4.351519 1.111828 0.000000 9 H 4.955864 1.107332 1.772160 0.000000 10 C 3.505589 1.543236 2.179667 2.178594 0.000000 11 H 4.255032 2.176264 2.368780 2.638420 1.106915 12 H 4.012059 2.184257 3.059578 2.378492 1.111792 13 H 2.525900 3.494711 3.848139 4.345319 2.205292 14 H 4.310816 2.205177 2.674261 2.434224 3.496701 15 C 2.847425 5.037122 4.751444 6.140008 4.874166 16 H 3.014897 5.089231 4.806743 6.179895 4.642862 17 C 3.553290 4.919711 4.463652 5.967964 5.164338 18 H 4.339684 4.834145 4.168385 5.803935 5.275546 19 O 2.544868 5.700502 5.640490 6.792712 5.482073 20 O 3.782802 5.519944 5.216827 6.521660 5.924359 21 C 3.206960 5.978025 5.902336 7.015170 6.105780 22 H 4.177855 7.067782 6.954134 8.104915 7.178213 23 H 2.861490 5.684507 5.789147 6.658987 5.868049 11 12 13 14 15 11 H 0.000000 12 H 1.772405 0.000000 13 H 2.435262 2.671934 0.000000 14 H 4.343813 3.856768 5.018531 0.000000 15 C 5.143441 5.806595 3.878691 5.521407 0.000000 16 H 4.738020 5.561208 3.345588 5.967866 1.068483 17 C 5.460867 6.163434 4.715420 5.074026 1.347467 18 H 5.449951 6.334911 5.167271 5.037834 2.249343 19 O 5.947726 6.254813 4.282138 5.859655 1.406370 20 O 6.418741 6.820876 5.549114 5.111808 2.262434 21 C 6.697520 6.872991 5.325641 5.606299 2.292870 22 H 7.736976 7.944651 6.271462 6.640674 3.007136 23 H 6.611296 6.509671 5.255112 5.051737 2.989956 16 17 18 19 20 16 H 0.000000 17 C 2.249113 0.000000 18 H 2.907008 1.068741 0.000000 19 O 2.067423 2.263470 3.325863 0.000000 20 O 3.324499 1.404419 2.065413 2.334617 0.000000 21 C 3.263791 2.292273 3.263116 1.459211 1.459151 22 H 3.915303 3.005335 3.912778 2.086158 2.082842 23 H 3.890350 2.988605 3.888082 2.084054 2.082936 21 22 23 21 C 0.000000 22 H 1.097312 0.000000 23 H 1.097513 1.867567 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 1.138033 0.872245 1.022267 2 6 0 2.087649 1.458648 0.258451 3 6 0 1.765190 -1.371429 0.274125 4 6 0 0.897501 -0.571930 0.931943 5 1 0 0.525489 1.426002 1.729568 6 1 0 -0.011858 -0.946788 1.401683 7 6 0 2.920714 0.669438 -0.713255 8 1 0 2.473834 0.779001 -1.725409 9 1 0 3.939087 1.098927 -0.781358 10 6 0 3.017549 -0.829332 -0.358447 11 1 0 3.268165 -1.405600 -1.269692 12 1 0 3.859433 -0.992164 0.349225 13 1 0 1.623113 -2.446101 0.193749 14 1 0 2.284295 2.527774 0.288925 15 6 0 -1.835330 -0.988126 -0.784883 16 1 0 -1.435265 -1.938762 -1.063982 17 6 0 -1.939743 0.235734 -1.338895 18 1 0 -1.659543 0.701777 -2.258949 19 8 0 -2.393415 -0.994649 0.505999 20 8 0 -2.574408 1.124766 -0.456163 21 6 0 -2.866404 0.363347 0.753838 22 1 0 -3.955059 0.334677 0.888380 23 1 0 -2.280066 0.788768 1.578312 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0589691 0.5711243 0.5377338 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 348.8053270187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000619 0.000870 -0.000083 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574404432792E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9984 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 0.009289293 0.004103496 -0.005591153 2 6 -0.008150589 -0.007443904 0.004593659 3 6 -0.006470064 0.005618147 0.005688476 4 6 0.008118563 -0.002320684 -0.005566622 5 1 0.000735480 0.000859927 -0.001156617 6 1 0.000946617 -0.000562109 -0.000572321 7 6 -0.001343230 -0.001077710 0.000906152 8 1 -0.000084805 0.000367141 0.000436000 9 1 -0.000147649 -0.000187729 -0.000009757 10 6 -0.001945213 0.000718955 0.000657236 11 1 0.000107723 -0.000075334 0.000156086 12 1 -0.000158594 0.000132893 -0.000072179 13 1 -0.000226531 0.000855923 0.000475379 14 1 -0.000542178 -0.001052916 -0.000018933 15 6 -0.000719761 0.002867141 0.000323277 16 1 -0.000286467 0.000457874 -0.000088376 17 6 -0.000058030 -0.002473972 0.001728151 18 1 -0.000222689 -0.000541416 0.000083691 19 8 0.000404993 0.000978695 -0.000697661 20 8 0.000150904 -0.001065844 -0.000307454 21 6 0.000540614 0.000176478 -0.001084303 22 1 0.000158950 -0.000255502 -0.000014605 23 1 -0.000097336 -0.000079552 0.000131874 ------------------------------------------------------------------- Cartesian Forces: Max 0.009289293 RMS 0.002755918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013382736 RMS 0.001608257 Search for a local minimum. Step number 86 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 66 68 86 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 -1 ITU= 1 1 1 -1 1 1 1 1 1 0 1 0 1 0 -1 1 -1 1 1 -1 ITU= 1 -1 1 1 1 1 1 1 1 1 1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 0 0 1 1 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00862590 RMS(Int)= 0.00001831 Iteration 2 RMS(Cart)= 0.00001867 RMS(Int)= 0.00000875 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55571 -0.01338 0.00000 -0.05000 -0.04998 2.50573 R2 2.77195 -0.00213 0.00000 -0.00795 -0.00792 2.76403 R3 2.05462 -0.00062 0.00000 -0.00233 -0.00232 2.05230 R4 2.84155 -0.00222 0.00000 -0.00830 -0.00831 2.83324 R5 2.05505 -0.00109 0.00000 -0.00409 -0.00409 2.05097 R6 2.55274 -0.01160 0.00000 -0.04334 -0.04333 2.50941 R7 2.84240 -0.00223 0.00000 -0.00833 -0.00835 2.83405 R8 2.05413 -0.00093 0.00000 -0.00348 -0.00348 2.05065 R9 2.05981 -0.00025 0.00000 -0.00094 -0.00094 2.05887 R10 5.44427 0.00039 0.00000 0.00144 0.00144 5.44572 R11 5.40743 0.00049 0.00000 0.00181 0.00181 5.40924 R12 2.10105 -0.00029 0.00000 -0.00107 -0.00108 2.09997 R13 2.09255 -0.00021 0.00000 -0.00079 -0.00079 2.09177 R14 2.91629 -0.00257 0.00000 -0.00962 -0.00964 2.90665 R15 7.87711 -0.00035 0.00000 -0.00131 -0.00132 7.87579 R16 2.09177 0.00019 0.00000 0.00073 0.00072 2.09249 R17 2.10098 -0.00020 0.00000 -0.00073 -0.00073 2.10025 R18 8.95356 -0.00040 0.00000 -0.00148 -0.00147 8.95209 R19 2.01914 -0.00062 0.00000 -0.00232 -0.00232 2.01682 R20 2.54634 -0.00320 0.00000 -0.01194 -0.01194 2.53440 R21 2.65765 -0.00159 0.00000 -0.00594 -0.00594 2.65172 R22 2.01963 -0.00064 0.00000 -0.00238 -0.00238 2.01724 R23 2.65397 -0.00136 0.00000 -0.00506 -0.00506 2.64891 R24 2.75751 -0.00142 0.00000 -0.00530 -0.00530 2.75220 R25 2.75740 -0.00140 0.00000 -0.00521 -0.00521 2.75218 R26 2.07362 -0.00014 0.00000 -0.00054 -0.00054 2.07308 R27 2.07400 0.00011 0.00000 0.00040 0.00040 2.07440 A1 2.10279 0.00123 0.00000 0.00459 0.00463 2.10742 A2 2.14380 -0.00131 0.00000 -0.00491 -0.00494 2.13886 A3 2.03657 0.00008 0.00000 0.00032 0.00031 2.03688 A4 2.12516 0.00022 0.00000 0.00084 0.00083 2.12599 A5 2.13816 -0.00057 0.00000 -0.00214 -0.00214 2.13602 A6 2.01963 0.00035 0.00000 0.00130 0.00130 2.02093 A7 2.12504 -0.00017 0.00000 -0.00064 -0.00064 2.12440 A8 2.13789 -0.00030 0.00000 -0.00112 -0.00112 2.13678 A9 2.01978 0.00046 0.00000 0.00172 0.00172 2.02150 A10 2.10291 0.00092 0.00000 0.00342 0.00346 2.10637 A11 2.03628 0.00001 0.00000 0.00002 0.00002 2.03630 A12 2.14384 -0.00092 0.00000 -0.00343 -0.00345 2.14039 A13 1.98431 0.00063 0.00000 0.00236 0.00236 1.98667 A14 2.07067 0.00043 0.00000 0.00160 0.00160 2.07227 A15 1.89008 0.00030 0.00000 0.00111 0.00111 1.89119 A16 1.92376 0.00050 0.00000 0.00186 0.00188 1.92564 A17 1.97786 -0.00113 0.00000 -0.00424 -0.00427 1.97359 A18 1.84984 -0.00026 0.00000 -0.00097 -0.00098 1.84886 A19 1.90734 0.00050 0.00000 0.00187 0.00189 1.90922 A20 1.91040 0.00016 0.00000 0.00060 0.00061 1.91101 A21 2.10977 0.00004 0.00000 0.00016 0.00016 2.10993 A22 1.97628 -0.00113 0.00000 -0.00423 -0.00426 1.97202 A23 1.92527 0.00083 0.00000 0.00311 0.00313 1.92840 A24 1.88600 0.00014 0.00000 0.00051 0.00052 1.88652 A25 1.90767 0.00021 0.00000 0.00080 0.00081 1.90848 A26 1.91356 0.00021 0.00000 0.00080 0.00081 1.91437 A27 1.85074 -0.00021 0.00000 -0.00078 -0.00079 1.84995 A28 1.36748 -0.00012 0.00000 -0.00047 -0.00047 1.36701 A29 2.38869 0.00027 0.00000 0.00102 0.00102 2.38971 A30 1.96515 -0.00066 0.00000 -0.00248 -0.00249 1.96267 A31 1.92928 0.00039 0.00000 0.00146 0.00146 1.93073 A32 1.85763 -0.00050 0.00000 -0.00187 -0.00186 1.85576 A33 2.38868 0.00009 0.00000 0.00035 0.00035 2.38903 A34 1.93002 0.00044 0.00000 0.00164 0.00164 1.93166 A35 1.96441 -0.00053 0.00000 -0.00199 -0.00199 1.96242 A36 1.72932 -0.00081 0.00000 -0.00302 -0.00302 1.72630 A37 1.85481 -0.00037 0.00000 -0.00139 -0.00139 1.85341 A38 1.85597 -0.00051 0.00000 -0.00190 -0.00190 1.85407 A39 1.85451 0.00005 0.00000 0.00018 0.00017 1.85468 A40 1.89451 -0.00019 0.00000 -0.00073 -0.00073 1.89379 A41 1.89142 -0.00006 0.00000 -0.00023 -0.00023 1.89119 A42 1.89003 0.00002 0.00000 0.00009 0.00009 1.89012 A43 1.88996 -0.00002 0.00000 -0.00009 -0.00008 1.88988 A44 2.03538 0.00020 0.00000 0.00074 0.00074 2.03611 A45 0.88341 -0.00056 0.00000 -0.00210 -0.00210 0.88132 A46 2.27239 0.00030 0.00000 0.00112 0.00113 2.27351 A47 1.71328 0.00063 0.00000 0.00237 0.00237 1.71565 D1 0.00906 0.00023 0.00000 0.00087 0.00087 0.00993 D2 3.12673 0.00014 0.00000 0.00051 0.00051 3.12724 D3 -3.14077 0.00022 0.00000 0.00081 0.00082 -3.13995 D4 -0.02310 0.00012 0.00000 0.00045 0.00046 -0.02264 D5 0.20709 0.00017 0.00000 0.00063 0.00064 0.20773 D6 -2.91612 -0.00019 0.00000 -0.00072 -0.00072 -2.91684 D7 -2.92676 0.00019 0.00000 0.00071 0.00071 -2.92604 D8 0.23322 -0.00017 0.00000 -0.00064 -0.00064 0.23258 D9 2.33453 0.00034 0.00000 0.00128 0.00128 2.33581 D10 -0.81501 0.00033 0.00000 0.00125 0.00125 -0.81376 D11 1.70676 0.00001 0.00000 0.00004 0.00003 1.70679 D12 -2.56009 0.00014 0.00000 0.00051 0.00051 -2.55958 D13 -0.41240 -0.00010 0.00000 -0.00036 -0.00036 -0.41276 D14 -1.41245 0.00011 0.00000 0.00042 0.00042 -1.41203 D15 0.60389 0.00024 0.00000 0.00089 0.00089 0.60478 D16 2.75158 0.00001 0.00000 0.00002 0.00002 2.75161 D17 0.02598 0.00023 0.00000 0.00085 0.00085 0.02683 D18 -3.13516 0.00062 0.00000 0.00233 0.00233 -3.13283 D19 3.13305 -0.00005 0.00000 -0.00017 -0.00017 3.13288 D20 -0.02810 0.00035 0.00000 0.00131 0.00131 -0.02679 D21 -0.42838 0.00001 0.00000 0.00006 0.00006 -0.42832 D22 -2.57251 -0.00007 0.00000 -0.00028 -0.00027 -2.57278 D23 1.69476 -0.00035 0.00000 -0.00131 -0.00131 1.69345 D24 2.74554 0.00028 0.00000 0.00106 0.00106 2.74660 D25 0.60141 0.00020 0.00000 0.00073 0.00074 0.60214 D26 -1.41451 -0.00008 0.00000 -0.00030 -0.00030 -1.41481 D27 0.50569 -0.00027 0.00000 -0.00099 -0.00099 0.50470 D28 -2.61705 -0.00066 0.00000 -0.00246 -0.00246 -2.61951 D29 0.70143 -0.00041 0.00000 -0.00152 -0.00152 0.69991 D30 -0.39905 -0.00043 0.00000 -0.00159 -0.00159 -0.40064 D31 -0.59507 0.00042 0.00000 0.00158 0.00157 -0.59350 D32 1.78799 0.00057 0.00000 0.00212 0.00211 1.79010 D33 -0.70987 0.00069 0.00000 0.00259 0.00261 -0.70726 D34 -2.77388 0.00010 0.00000 0.00038 0.00038 -2.77349 D35 1.45222 -0.00020 0.00000 -0.00075 -0.00075 1.45147 D36 0.59233 -0.00037 0.00000 -0.00138 -0.00140 0.59094 D37 2.74617 0.00007 0.00000 0.00027 0.00026 2.74643 D38 -1.51526 0.00006 0.00000 0.00023 0.00022 -1.51504 D39 -1.51711 -0.00035 0.00000 -0.00130 -0.00131 -1.51841 D40 0.63673 0.00009 0.00000 0.00035 0.00035 0.63708 D41 2.65848 0.00008 0.00000 0.00031 0.00031 2.65880 D42 2.74738 -0.00041 0.00000 -0.00152 -0.00153 2.74585 D43 -1.38197 0.00004 0.00000 0.00013 0.00013 -1.38184 D44 0.63978 0.00002 0.00000 0.00009 0.00009 0.63987 D45 -0.32792 0.00065 0.00000 0.00245 0.00245 -0.32546 D46 0.47871 -0.00043 0.00000 -0.00160 -0.00162 0.47709 D47 -1.70504 0.00029 0.00000 0.00107 0.00108 -1.70397 D48 2.51666 0.00004 0.00000 0.00015 0.00015 2.51681 D49 0.72059 -0.00027 0.00000 -0.00099 -0.00100 0.71959 D50 1.18040 0.00097 0.00000 0.00361 0.00362 1.18401 D51 -1.94733 0.00120 0.00000 0.00447 0.00447 -1.94286 D52 -0.00139 0.00003 0.00000 0.00010 0.00010 -0.00129 D53 -3.12885 0.00011 0.00000 0.00042 0.00042 -3.12843 D54 3.12653 -0.00021 0.00000 -0.00077 -0.00077 3.12576 D55 -0.00093 -0.00012 0.00000 -0.00045 -0.00045 -0.00138 D56 3.12068 -0.00020 0.00000 -0.00076 -0.00076 3.11992 D57 -0.01079 -0.00004 0.00000 -0.00014 -0.00014 -0.01092 D58 -1.22661 -0.00078 0.00000 -0.00292 -0.00292 -1.22953 D59 1.90065 -0.00086 0.00000 -0.00322 -0.00322 1.89743 D60 0.01224 0.00022 0.00000 0.00084 0.00084 0.01308 D61 -3.11889 0.00028 0.00000 0.00106 0.00106 -3.11782 D62 0.01770 0.00017 0.00000 0.00063 0.00063 0.01833 D63 2.04705 0.00013 0.00000 0.00047 0.00047 2.04752 D64 -2.01005 0.00020 0.00000 0.00075 0.00075 -2.00930 D65 -0.01823 -0.00023 0.00000 -0.00088 -0.00087 -0.01911 D66 -2.05059 -0.00004 0.00000 -0.00017 -0.00017 -2.05076 D67 2.01050 -0.00029 0.00000 -0.00109 -0.00109 2.00941 D68 1.13758 -0.00014 0.00000 -0.00053 -0.00053 1.13705 D69 0.36771 0.00021 0.00000 0.00077 0.00077 0.36848 D70 -0.86708 -0.00015 0.00000 -0.00058 -0.00058 -0.86766 D71 -1.63695 0.00019 0.00000 0.00073 0.00072 -1.63623 D72 -3.00278 -0.00031 0.00000 -0.00115 -0.00115 -3.00394 D73 2.51053 0.00004 0.00000 0.00015 0.00015 2.51068 Item Value Threshold Converged? Maximum Force 0.013383 0.000450 NO RMS Force 0.001608 0.000300 NO Maximum Displacement 0.027415 0.001800 NO RMS Displacement 0.008629 0.001200 NO Predicted change in Energy=-1.856307D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.009222 0.635146 1.267242 2 6 0 1.981620 1.368425 0.742882 3 6 0 1.732465 -1.380756 0.127835 4 6 0 0.813093 -0.753644 0.852313 5 1 0 0.328931 1.019941 2.021295 6 1 0 -0.121027 -1.226729 1.153367 7 6 0 2.910329 0.820884 -0.299017 8 1 0 2.545419 1.143973 -1.297690 9 1 0 3.918656 1.263392 -0.186204 10 6 0 3.016427 -0.713227 -0.265861 11 1 0 3.356185 -1.078906 -1.254269 12 1 0 3.800823 -1.018658 0.459850 13 1 0 1.619800 -2.412635 -0.188549 14 1 0 2.142983 2.404879 1.021548 15 6 0 -1.775592 -0.809071 -1.130971 16 1 0 -1.332753 -1.674319 -1.571740 17 6 0 -1.865526 0.498357 -1.415954 18 1 0 -1.526050 1.152708 -2.188025 19 8 0 -2.429965 -1.097925 0.076261 20 8 0 -2.586792 1.173230 -0.421369 21 6 0 -2.952029 0.169418 0.568603 22 1 0 -4.046504 0.104377 0.605502 23 1 0 -2.441004 0.411726 1.509423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325975 0.000000 3 C 2.425942 2.828136 0.000000 4 C 1.462659 2.424997 1.327925 0.000000 5 H 1.086029 2.118292 3.364290 2.178654 0.000000 6 H 2.181057 3.365181 2.123882 1.089505 2.450160 7 C 2.470197 1.499284 2.533137 2.864106 3.476648 8 H 3.032768 2.128892 3.011190 3.350286 3.992977 9 H 3.312402 2.150893 3.445224 3.845969 4.221190 10 C 2.863108 2.534099 1.499717 2.471160 3.931614 11 H 3.847627 3.444919 2.153553 3.318253 4.929376 12 H 3.343649 3.014593 2.125901 3.025028 4.318337 13 H 3.432362 3.910869 1.085158 2.118118 4.281627 14 H 2.116066 1.085325 3.911302 3.431257 2.491653 15 C 3.948719 4.729636 3.770661 3.261561 4.208454 16 H 4.344916 5.059726 3.517143 3.365758 4.788542 17 C 3.934772 4.496457 4.342798 3.726599 4.111249 18 H 4.316751 4.576079 4.732818 4.283622 4.601843 19 O 4.031126 5.097975 4.172347 3.352343 3.984974 20 O 4.009022 4.718472 5.047817 4.110271 3.806777 21 C 4.049260 5.080244 4.953968 3.886988 3.687601 22 H 5.126401 6.160761 5.985840 4.940931 4.689047 23 H 3.465923 4.589386 4.747591 3.518384 2.881749 6 7 8 9 10 6 H 0.000000 7 C 3.935893 0.000000 8 H 4.328722 1.111258 0.000000 9 H 4.930942 1.106916 1.770718 0.000000 10 C 3.481596 1.538132 2.176168 2.174254 0.000000 11 H 4.231969 2.172671 2.366520 2.635052 1.107298 12 H 3.988128 2.180086 3.056462 2.374663 1.111406 13 H 2.497517 3.483291 3.838805 4.335657 2.201031 14 H 4.281553 2.200398 2.670338 2.432010 3.484668 15 C 2.851355 5.030582 4.744819 6.132875 4.870426 16 H 3.015763 5.084251 4.801883 6.174718 4.641593 17 C 3.552550 4.915319 4.459511 5.962745 5.159856 18 H 4.335978 4.833210 4.167689 5.802100 5.273568 19 O 2.551067 5.686950 5.627458 6.778620 5.470670 20 O 3.784124 5.509760 5.206571 6.510322 5.914302 21 C 3.210257 5.961913 5.886827 6.998058 6.090801 22 H 4.181073 7.051884 6.939477 8.087885 7.163292 23 H 2.862447 5.663446 5.768923 6.636698 5.848137 11 12 13 14 15 11 H 0.000000 12 H 1.771874 0.000000 13 H 2.435082 2.668419 0.000000 14 H 4.334509 3.845068 4.994648 0.000000 15 C 5.140345 5.802676 3.871468 5.506183 0.000000 16 H 4.737240 5.559753 3.343037 5.953633 1.067257 17 C 5.457121 6.158530 4.704030 5.064029 1.341146 18 H 5.448690 6.332587 5.158095 5.033000 2.242367 19 O 5.937188 6.243088 4.266050 5.837385 1.403229 20 O 6.409744 6.810474 5.532454 5.096052 2.256346 21 C 6.683916 6.857431 5.304894 5.582257 2.286919 22 H 7.723905 7.928617 6.250829 6.616280 3.001128 23 H 6.592979 6.489068 5.229746 5.022312 2.984091 16 17 18 19 20 16 H 0.000000 17 C 2.242463 0.000000 18 H 2.899871 1.067480 0.000000 19 O 2.062041 2.256859 3.318042 0.000000 20 O 3.317303 1.401740 2.060744 2.330316 0.000000 21 C 3.256147 2.286297 3.255652 1.456403 1.456392 22 H 3.907504 2.999695 3.905826 2.082985 2.080305 23 H 3.882443 2.982701 3.880375 2.081614 2.080649 21 22 23 21 C 0.000000 22 H 1.097027 0.000000 23 H 1.097725 1.867931 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 1.151443 0.869422 1.008594 2 6 0 2.079767 1.448533 0.259559 3 6 0 1.760328 -1.361460 0.275371 4 6 0 0.911075 -0.570690 0.921001 5 1 0 0.541330 1.423950 1.715502 6 1 0 0.003328 -0.944617 1.393435 7 6 0 2.911447 0.667123 -0.712839 8 1 0 2.463837 0.777470 -1.723959 9 1 0 3.928644 1.098127 -0.782174 10 6 0 3.009890 -0.826318 -0.358163 11 1 0 3.260646 -1.403931 -1.268983 12 1 0 3.851967 -0.988496 0.348822 13 1 0 1.613970 -2.434036 0.199679 14 1 0 2.271413 2.516264 0.293532 15 6 0 -1.839444 -0.985453 -0.782053 16 1 0 -1.442019 -1.935932 -1.060764 17 6 0 -1.945016 0.232225 -1.334129 18 1 0 -1.669140 0.696984 -2.254675 19 8 0 -2.389063 -0.992094 0.509042 20 8 0 -2.573276 1.122614 -0.452441 21 6 0 -2.858312 0.364038 0.757681 22 1 0 -3.945923 0.335867 0.898313 23 1 0 -2.266401 0.789668 1.578340 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0762135 0.5729901 0.5396502 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 349.5593975202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000290 -0.000892 0.000044 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.570168324772E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9985 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 -0.015312108 -0.008564465 0.009970504 2 6 0.014279830 0.012334091 -0.006659732 3 6 0.011023625 -0.009656716 -0.009133917 4 6 -0.013998392 0.005071711 0.009207692 5 1 -0.001460461 0.000634916 0.000694033 6 1 -0.001013571 -0.000519477 0.000355120 7 6 0.002208970 0.000891614 -0.002289125 8 1 -0.000153681 0.000571090 -0.000140875 9 1 0.000339476 0.000158962 -0.000081087 10 6 0.002467012 -0.000929042 -0.001493531 11 1 0.000182235 -0.000267898 0.000117377 12 1 0.000341981 -0.000103127 0.000125209 13 1 0.000372640 -0.001451629 -0.000746030 14 1 0.000825668 0.001770179 -0.000006862 15 6 0.001130246 -0.004869831 -0.000104460 16 1 0.000213265 -0.000413692 -0.000682422 17 6 0.000687457 0.004660012 -0.001922954 18 1 0.000147725 0.000118930 -0.000799829 19 8 -0.000266547 -0.001471923 0.001264589 20 8 -0.000752551 0.001613365 0.000334418 21 6 -0.000830489 0.000633904 0.001415653 22 1 -0.000220830 -0.000182404 0.000218761 23 1 -0.000211499 -0.000028568 0.000357469 ------------------------------------------------------------------- Cartesian Forces: Max 0.015312108 RMS 0.004673349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022183909 RMS 0.002662790 Search for a local minimum. Step number 87 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 66 68 87 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= -1 1 1 1 -1 1 1 1 1 1 0 1 0 1 0 -1 1 -1 1 1 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 0 0 1 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00859292 RMS(Int)= 0.00001851 Iteration 2 RMS(Cart)= 0.00001896 RMS(Int)= 0.00000908 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50573 0.02218 0.00000 0.05000 0.05002 2.55575 R2 2.76403 0.00344 0.00000 0.00776 0.00779 2.77182 R3 2.05230 0.00105 0.00000 0.00236 0.00236 2.05465 R4 2.83324 0.00371 0.00000 0.00837 0.00836 2.84159 R5 2.05097 0.00181 0.00000 0.00408 0.00408 2.05505 R6 2.50941 0.01938 0.00000 0.04367 0.04368 2.55310 R7 2.83405 0.00365 0.00000 0.00824 0.00822 2.84227 R8 2.05065 0.00156 0.00000 0.00351 0.00351 2.05417 R9 2.05887 0.00044 0.00000 0.00099 0.00099 2.05985 R10 5.44572 -0.00056 0.00000 -0.00126 -0.00126 5.44446 R11 5.40924 -0.00015 0.00000 -0.00033 -0.00034 5.40890 R12 2.09997 0.00048 0.00000 0.00109 0.00109 2.10106 R13 2.09177 0.00036 0.00000 0.00082 0.00082 2.09259 R14 2.90665 0.00424 0.00000 0.00956 0.00953 2.91618 R15 7.87579 0.00069 0.00000 0.00155 0.00155 7.87734 R16 2.09249 -0.00034 0.00000 -0.00077 -0.00077 2.09172 R17 2.10025 0.00035 0.00000 0.00079 0.00079 2.10104 R18 8.95209 0.00057 0.00000 0.00128 0.00129 8.95337 R19 2.01682 0.00101 0.00000 0.00229 0.00229 2.01911 R20 2.53440 0.00507 0.00000 0.01143 0.01143 2.54583 R21 2.65172 0.00255 0.00000 0.00575 0.00575 2.65747 R22 2.01724 0.00103 0.00000 0.00233 0.00233 2.01957 R23 2.64891 0.00219 0.00000 0.00493 0.00493 2.65383 R24 2.75220 0.00234 0.00000 0.00527 0.00527 2.75747 R25 2.75218 0.00225 0.00000 0.00506 0.00506 2.75725 R26 2.07308 0.00024 0.00000 0.00054 0.00054 2.07362 R27 2.07440 -0.00019 0.00000 -0.00043 -0.00043 2.07397 A1 2.10742 -0.00208 0.00000 -0.00470 -0.00466 2.10275 A2 2.13886 0.00169 0.00000 0.00381 0.00378 2.14264 A3 2.03688 0.00040 0.00000 0.00089 0.00088 2.03776 A4 2.12599 -0.00033 0.00000 -0.00074 -0.00074 2.12525 A5 2.13602 0.00091 0.00000 0.00205 0.00205 2.13807 A6 2.02093 -0.00058 0.00000 -0.00132 -0.00131 2.01962 A7 2.12440 0.00034 0.00000 0.00076 0.00075 2.12515 A8 2.13678 0.00045 0.00000 0.00102 0.00102 2.13780 A9 2.02150 -0.00077 0.00000 -0.00174 -0.00174 2.01976 A10 2.10637 -0.00159 0.00000 -0.00359 -0.00356 2.10281 A11 2.03630 0.00044 0.00000 0.00099 0.00098 2.03728 A12 2.14039 0.00115 0.00000 0.00259 0.00256 2.14295 A13 1.98667 -0.00118 0.00000 -0.00267 -0.00266 1.98400 A14 2.07227 -0.00120 0.00000 -0.00271 -0.00271 2.06957 A15 1.89119 -0.00077 0.00000 -0.00174 -0.00174 1.88945 A16 1.92564 -0.00080 0.00000 -0.00181 -0.00179 1.92385 A17 1.97359 0.00187 0.00000 0.00422 0.00419 1.97778 A18 1.84886 0.00043 0.00000 0.00097 0.00096 1.84982 A19 1.90922 -0.00045 0.00000 -0.00102 -0.00101 1.90822 A20 1.91101 -0.00037 0.00000 -0.00083 -0.00082 1.91019 A21 2.10993 0.00007 0.00000 0.00015 0.00015 2.11007 A22 1.97202 0.00192 0.00000 0.00434 0.00430 1.97632 A23 1.92840 -0.00133 0.00000 -0.00299 -0.00298 1.92542 A24 1.88652 -0.00021 0.00000 -0.00048 -0.00047 1.88604 A25 1.90848 -0.00025 0.00000 -0.00055 -0.00054 1.90794 A26 1.91437 -0.00048 0.00000 -0.00108 -0.00108 1.91329 A27 1.84995 0.00024 0.00000 0.00053 0.00053 1.85048 A28 1.36701 0.00017 0.00000 0.00038 0.00038 1.36739 A29 2.38971 -0.00061 0.00000 -0.00138 -0.00138 2.38833 A30 1.96267 0.00124 0.00000 0.00279 0.00278 1.96545 A31 1.93073 -0.00062 0.00000 -0.00140 -0.00140 1.92934 A32 1.85576 0.00093 0.00000 0.00210 0.00211 1.85788 A33 2.38903 -0.00050 0.00000 -0.00112 -0.00112 2.38791 A34 1.93166 -0.00067 0.00000 -0.00152 -0.00152 1.93014 A35 1.96242 0.00118 0.00000 0.00265 0.00265 1.96507 A36 1.72630 0.00122 0.00000 0.00275 0.00275 1.72905 A37 1.85341 0.00059 0.00000 0.00133 0.00133 1.85474 A38 1.85407 0.00080 0.00000 0.00180 0.00180 1.85587 A39 1.85468 -0.00008 0.00000 -0.00019 -0.00019 1.85449 A40 1.89379 0.00013 0.00000 0.00029 0.00029 1.89408 A41 1.89119 0.00016 0.00000 0.00036 0.00036 1.89155 A42 1.89012 0.00015 0.00000 0.00034 0.00034 1.89046 A43 1.88988 0.00007 0.00000 0.00017 0.00017 1.89005 A44 2.03611 -0.00041 0.00000 -0.00092 -0.00092 2.03519 A45 0.88132 0.00120 0.00000 0.00271 0.00272 0.88403 A46 2.27351 -0.00067 0.00000 -0.00152 -0.00151 2.27200 A47 1.71565 -0.00125 0.00000 -0.00282 -0.00282 1.71283 D1 0.00993 -0.00009 0.00000 -0.00020 -0.00020 0.00974 D2 3.12724 -0.00019 0.00000 -0.00043 -0.00043 3.12681 D3 -3.13995 0.00009 0.00000 0.00020 0.00021 -3.13974 D4 -0.02264 -0.00001 0.00000 -0.00003 -0.00003 -0.02267 D5 0.20773 -0.00037 0.00000 -0.00084 -0.00084 0.20689 D6 -2.91684 0.00008 0.00000 0.00017 0.00018 -2.91666 D7 -2.92604 -0.00055 0.00000 -0.00124 -0.00124 -2.92728 D8 0.23258 -0.00010 0.00000 -0.00022 -0.00022 0.23235 D9 2.33581 -0.00004 0.00000 -0.00010 -0.00011 2.33570 D10 -0.81376 0.00012 0.00000 0.00026 0.00026 -0.81350 D11 1.70679 0.00001 0.00000 0.00002 0.00002 1.70681 D12 -2.55958 -0.00035 0.00000 -0.00080 -0.00080 -2.56038 D13 -0.41276 -0.00009 0.00000 -0.00020 -0.00021 -0.41296 D14 -1.41203 0.00009 0.00000 0.00019 0.00019 -1.41183 D15 0.60478 -0.00028 0.00000 -0.00062 -0.00062 0.60416 D16 2.75161 -0.00001 0.00000 -0.00003 -0.00003 2.75158 D17 0.02683 -0.00056 0.00000 -0.00125 -0.00125 0.02558 D18 -3.13283 -0.00104 0.00000 -0.00235 -0.00235 -3.13518 D19 3.13288 -0.00003 0.00000 -0.00006 -0.00006 3.13282 D20 -0.02679 -0.00051 0.00000 -0.00116 -0.00116 -0.02794 D21 -0.42832 0.00017 0.00000 0.00039 0.00039 -0.42793 D22 -2.57278 0.00010 0.00000 0.00022 0.00023 -2.57255 D23 1.69345 0.00065 0.00000 0.00148 0.00147 1.69492 D24 2.74660 -0.00035 0.00000 -0.00078 -0.00077 2.74583 D25 0.60214 -0.00042 0.00000 -0.00094 -0.00093 0.60121 D26 -1.41481 0.00014 0.00000 0.00031 0.00031 -1.41451 D27 0.50470 0.00024 0.00000 0.00054 0.00054 0.50523 D28 -2.61951 0.00073 0.00000 0.00164 0.00164 -2.61787 D29 0.69991 0.00001 0.00000 0.00003 0.00004 0.69995 D30 -0.40064 -0.00019 0.00000 -0.00042 -0.00041 -0.40105 D31 -0.59350 -0.00023 0.00000 -0.00052 -0.00052 -0.59402 D32 1.79010 -0.00069 0.00000 -0.00156 -0.00156 1.78854 D33 -0.70726 -0.00154 0.00000 -0.00348 -0.00345 -0.71071 D34 -2.77349 -0.00044 0.00000 -0.00100 -0.00100 -2.77449 D35 1.45147 -0.00002 0.00000 -0.00004 -0.00004 1.45142 D36 0.59094 0.00061 0.00000 0.00139 0.00137 0.59231 D37 2.74643 0.00007 0.00000 0.00015 0.00014 2.74657 D38 -1.51504 -0.00006 0.00000 -0.00013 -0.00013 -1.51517 D39 -1.51841 0.00068 0.00000 0.00152 0.00152 -1.51689 D40 0.63708 0.00013 0.00000 0.00029 0.00029 0.63737 D41 2.65880 0.00000 0.00000 0.00000 0.00001 2.65881 D42 2.74585 0.00062 0.00000 0.00140 0.00139 2.74724 D43 -1.38184 0.00007 0.00000 0.00017 0.00016 -1.38168 D44 0.63987 -0.00005 0.00000 -0.00012 -0.00012 0.63975 D45 -0.32546 -0.00040 0.00000 -0.00091 -0.00090 -0.32636 D46 0.47709 0.00101 0.00000 0.00228 0.00226 0.47935 D47 -1.70397 -0.00035 0.00000 -0.00078 -0.00078 -1.70475 D48 2.51681 0.00022 0.00000 0.00049 0.00048 2.51729 D49 0.71959 -0.00011 0.00000 -0.00024 -0.00025 0.71934 D50 1.18401 -0.00116 0.00000 -0.00262 -0.00262 1.18139 D51 -1.94286 -0.00160 0.00000 -0.00361 -0.00362 -1.94647 D52 -0.00129 0.00001 0.00000 0.00002 0.00002 -0.00127 D53 -3.12843 -0.00054 0.00000 -0.00122 -0.00122 -3.12965 D54 3.12576 0.00045 0.00000 0.00102 0.00102 3.12678 D55 -0.00138 -0.00010 0.00000 -0.00022 -0.00021 -0.00159 D56 3.11992 0.00059 0.00000 0.00132 0.00132 3.12125 D57 -0.01092 0.00027 0.00000 0.00061 0.00061 -0.01031 D58 -1.22953 0.00104 0.00000 0.00233 0.00234 -1.22719 D59 1.89743 0.00158 0.00000 0.00356 0.00357 1.90100 D60 0.01308 -0.00012 0.00000 -0.00027 -0.00027 0.01281 D61 -3.11782 -0.00052 0.00000 -0.00116 -0.00116 -3.11899 D62 0.01833 -0.00033 0.00000 -0.00074 -0.00074 0.01759 D63 2.04752 -0.00014 0.00000 -0.00031 -0.00031 2.04721 D64 -2.00930 -0.00045 0.00000 -0.00102 -0.00102 -2.01032 D65 -0.01911 0.00027 0.00000 0.00061 0.00061 -0.01849 D66 -2.05076 0.00009 0.00000 0.00021 0.00021 -2.05054 D67 2.00941 0.00045 0.00000 0.00102 0.00102 2.01043 D68 1.13705 0.00024 0.00000 0.00053 0.00053 1.13758 D69 0.36848 -0.00064 0.00000 -0.00145 -0.00146 0.36702 D70 -0.86766 0.00021 0.00000 0.00048 0.00048 -0.86717 D71 -1.63623 -0.00067 0.00000 -0.00151 -0.00151 -1.63773 D72 -3.00394 0.00024 0.00000 0.00055 0.00055 -3.00339 D73 2.51068 -0.00064 0.00000 -0.00144 -0.00144 2.50924 Item Value Threshold Converged? Maximum Force 0.022184 0.000450 NO RMS Force 0.002663 0.000300 NO Maximum Displacement 0.027628 0.001800 NO RMS Displacement 0.008592 0.001200 NO Predicted change in Energy=-9.779817D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995679 0.635959 1.278351 2 6 0 1.989525 1.379327 0.740972 3 6 0 1.737531 -1.389846 0.123786 4 6 0 0.799361 -0.756545 0.861402 5 1 0 0.314311 1.021719 2.032736 6 1 0 -0.135132 -1.230931 1.161137 7 6 0 2.917940 0.823573 -0.303209 8 1 0 2.551680 1.146181 -1.302184 9 1 0 3.927574 1.264479 -0.191556 10 6 0 3.023011 -0.715668 -0.270221 11 1 0 3.361218 -1.080860 -1.258887 12 1 0 3.808654 -1.020848 0.454889 13 1 0 1.629389 -2.423114 -0.196010 14 1 0 2.156341 2.418177 1.015905 15 6 0 -1.773674 -0.811540 -1.129727 16 1 0 -1.328684 -1.676600 -1.571629 17 6 0 -1.863622 0.501935 -1.415419 18 1 0 -1.521651 1.156635 -2.187799 19 8 0 -2.433698 -1.100183 0.078021 20 8 0 -2.590181 1.175237 -0.419944 21 6 0 -2.959533 0.168967 0.569950 22 1 0 -4.054382 0.103335 0.602983 23 1 0 -2.452944 0.411194 1.512924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352442 0.000000 3 C 2.446886 2.848287 0.000000 4 C 1.466783 2.448048 1.351041 0.000000 5 H 1.087276 2.145432 3.388995 2.183922 0.000000 6 H 2.185807 3.391777 2.146676 1.090028 2.456851 7 C 2.496321 1.503706 2.544586 2.888160 3.503539 8 H 3.056243 2.131868 3.021202 3.372253 4.017835 9 H 3.339412 2.153796 3.455601 3.870269 4.249951 10 C 2.887048 2.545508 1.504067 2.495368 3.957168 11 H 3.870506 3.454490 2.154905 3.341245 4.953712 12 H 3.366887 3.025213 2.129634 3.048106 4.344204 13 H 3.454455 3.932708 1.087017 2.141150 4.308551 14 H 2.142969 1.087486 3.933487 3.456027 2.525295 15 C 3.945048 4.739312 3.772836 3.253941 4.209714 16 H 4.344304 5.069253 3.515442 3.360762 4.792891 17 C 3.930644 4.501842 4.349286 3.722790 4.111367 18 H 4.315350 4.577733 4.738170 4.283104 4.604549 19 O 4.026861 5.113939 4.181525 3.344315 3.984336 20 O 4.004175 4.728962 5.060077 4.106413 3.804640 21 C 4.045196 5.097783 4.969041 3.882113 3.685781 22 H 5.122785 6.178673 6.000456 4.936091 4.687547 23 H 3.463891 4.611802 4.767969 3.516473 2.881084 6 7 8 9 10 6 H 0.000000 7 C 3.960625 0.000000 8 H 4.351732 1.111833 0.000000 9 H 4.956051 1.107351 1.772166 0.000000 10 C 3.505446 1.543176 2.180271 2.178395 0.000000 11 H 4.254821 2.176392 2.370008 2.638290 1.106892 12 H 4.012028 2.184027 3.059951 2.377973 1.111825 13 H 2.525210 3.494687 3.848910 4.345115 2.205235 14 H 4.311373 2.205189 2.673537 2.434389 3.496602 15 C 2.847590 5.036662 4.750906 6.139565 4.874026 16 H 3.015161 5.088573 4.806030 6.179223 4.642661 17 C 3.553751 4.919736 4.463493 5.968020 5.164612 18 H 4.340309 4.834519 4.168507 5.804366 5.276037 19 O 2.544335 5.699667 5.639602 6.791913 5.481314 20 O 3.783745 5.520570 5.217080 6.522366 5.925020 21 C 3.207251 5.977927 5.901975 7.015147 6.105678 22 H 4.177597 7.067758 6.953937 8.105009 7.177934 23 H 2.862268 5.684610 5.788895 6.659156 5.868177 11 12 13 14 15 11 H 0.000000 12 H 1.772239 0.000000 13 H 2.435279 2.671931 0.000000 14 H 4.343924 3.856393 5.018418 0.000000 15 C 5.143571 5.806651 3.879412 5.520854 0.000000 16 H 4.737921 5.561387 3.346611 5.967238 1.068467 17 C 5.461565 6.163735 4.716354 5.073798 1.347193 18 H 5.450841 6.335407 5.168257 5.038137 2.248721 19 O 5.947163 6.254221 4.281812 5.858920 1.406273 20 O 6.419731 6.821525 5.550050 5.112341 2.262247 21 C 6.697657 6.872936 5.325766 5.606245 2.292719 22 H 7.736924 7.944372 6.271091 6.640939 3.006811 23 H 6.611629 6.509822 5.255397 5.051783 2.989999 16 17 18 19 20 16 H 0.000000 17 C 2.248683 0.000000 18 H 2.905878 1.068712 0.000000 19 O 2.067524 2.263213 3.325507 0.000000 20 O 3.324264 1.404348 2.065772 2.334522 0.000000 21 C 3.263763 2.292069 3.263154 1.459191 1.459072 22 H 3.914911 3.005372 3.913136 2.085822 2.083084 23 H 3.890670 2.988433 3.888231 2.084126 2.082925 21 22 23 21 C 0.000000 22 H 1.097312 0.000000 23 H 1.097500 1.867451 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 1.137700 0.872050 1.022282 2 6 0 2.087570 1.458548 0.258825 3 6 0 1.765520 -1.371433 0.274032 4 6 0 0.897393 -0.572085 0.931838 5 1 0 0.525188 1.426872 1.728803 6 1 0 -0.011607 -0.948154 1.401361 7 6 0 2.920585 0.669662 -0.713224 8 1 0 2.473369 0.780316 -1.725116 9 1 0 3.939011 1.099085 -0.781267 10 6 0 3.017627 -0.829093 -0.358672 11 1 0 3.268546 -1.405390 -1.269787 12 1 0 3.859677 -0.991642 0.348918 13 1 0 1.623722 -2.446167 0.193743 14 1 0 2.284077 2.527693 0.289491 15 6 0 -1.835093 -0.987528 -0.785444 16 1 0 -1.434937 -1.937793 -1.065609 17 6 0 -1.939964 0.236371 -1.338618 18 1 0 -1.660090 0.702212 -2.258840 19 8 0 -2.392581 -0.994965 0.505584 20 8 0 -2.575170 1.124642 -0.455623 21 6 0 -2.866320 0.362623 0.754109 22 1 0 -3.954875 0.332717 0.889185 23 1 0 -2.280185 0.788135 1.578664 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0591630 0.5711341 0.5377494 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 348.8100285211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000452 0.000878 -0.000093 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574474166702E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9984 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 0.009289307 0.004168901 -0.005603455 2 6 -0.008130495 -0.007440015 0.004548667 3 6 -0.006606025 0.005701904 0.005759392 4 6 0.008262140 -0.002469614 -0.005646817 5 1 0.000694317 0.000738993 -0.001141200 6 1 0.000935649 -0.000471579 -0.000539775 7 6 -0.001342912 -0.001012490 0.000953484 8 1 -0.000058173 0.000293789 0.000410547 9 1 -0.000155942 -0.000175063 -0.000013333 10 6 -0.001918621 0.000727678 0.000661585 11 1 0.000090814 -0.000063148 0.000137139 12 1 -0.000166394 0.000120913 -0.000066572 13 1 -0.000231519 0.000869201 0.000481045 14 1 -0.000532755 -0.001052237 -0.000015058 15 6 -0.000650546 0.002536520 0.000347236 16 1 -0.000272286 0.000421185 -0.000065705 17 6 -0.000076007 -0.002199865 0.001544435 18 1 -0.000231740 -0.000468033 0.000101974 19 8 0.000393496 0.000904539 -0.000642573 20 8 0.000143725 -0.000975795 -0.000289967 21 6 0.000497739 0.000132872 -0.001024676 22 1 0.000147467 -0.000208586 -0.000028173 23 1 -0.000081239 -0.000080069 0.000131802 ------------------------------------------------------------------- Cartesian Forces: Max 0.009289307 RMS 0.002761851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013351489 RMS 0.001607553 Search for a local minimum. Step number 88 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 66 68 88 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 -1 1 1 1 -1 1 1 1 1 1 0 1 0 1 0 -1 1 -1 1 ITU= 1 -1 1 -1 1 1 1 1 1 1 1 1 1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 0 0 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00864842 RMS(Int)= 0.00001861 Iteration 2 RMS(Cart)= 0.00001898 RMS(Int)= 0.00000890 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55575 -0.01335 0.00000 -0.05000 -0.04998 2.50576 R2 2.77182 -0.00214 0.00000 -0.00801 -0.00798 2.76384 R3 2.05465 -0.00062 0.00000 -0.00234 -0.00234 2.05232 R4 2.84159 -0.00225 0.00000 -0.00843 -0.00844 2.83315 R5 2.05505 -0.00109 0.00000 -0.00408 -0.00408 2.05097 R6 2.55310 -0.01176 0.00000 -0.04405 -0.04404 2.50906 R7 2.84227 -0.00221 0.00000 -0.00826 -0.00828 2.83400 R8 2.05417 -0.00094 0.00000 -0.00354 -0.00354 2.05063 R9 2.05985 -0.00025 0.00000 -0.00095 -0.00095 2.05890 R10 5.44446 0.00036 0.00000 0.00136 0.00136 5.44582 R11 5.40890 0.00047 0.00000 0.00177 0.00176 5.41066 R12 2.10106 -0.00028 0.00000 -0.00105 -0.00105 2.10001 R13 2.09259 -0.00021 0.00000 -0.00080 -0.00080 2.09179 R14 2.91618 -0.00257 0.00000 -0.00963 -0.00966 2.90652 R15 7.87734 -0.00033 0.00000 -0.00123 -0.00123 7.87611 R16 2.09172 0.00021 0.00000 0.00077 0.00077 2.09249 R17 2.10104 -0.00019 0.00000 -0.00073 -0.00073 2.10032 R18 8.95337 -0.00041 0.00000 -0.00153 -0.00153 8.95185 R19 2.01911 -0.00061 0.00000 -0.00229 -0.00229 2.01682 R20 2.54583 -0.00284 0.00000 -0.01064 -0.01064 2.53518 R21 2.65747 -0.00153 0.00000 -0.00572 -0.00572 2.65175 R22 2.01957 -0.00061 0.00000 -0.00230 -0.00230 2.01728 R23 2.65383 -0.00128 0.00000 -0.00481 -0.00481 2.64902 R24 2.75747 -0.00134 0.00000 -0.00501 -0.00501 2.75246 R25 2.75725 -0.00130 0.00000 -0.00487 -0.00487 2.75238 R26 2.07362 -0.00014 0.00000 -0.00051 -0.00051 2.07311 R27 2.07397 0.00012 0.00000 0.00043 0.00044 2.07441 A1 2.10275 0.00124 0.00000 0.00463 0.00466 2.10741 A2 2.14264 -0.00128 0.00000 -0.00478 -0.00480 2.13784 A3 2.03776 0.00004 0.00000 0.00015 0.00014 2.03790 A4 2.12525 0.00020 0.00000 0.00077 0.00076 2.12602 A5 2.13807 -0.00056 0.00000 -0.00209 -0.00209 2.13598 A6 2.01962 0.00035 0.00000 0.00132 0.00132 2.02094 A7 2.12515 -0.00016 0.00000 -0.00059 -0.00059 2.12456 A8 2.13780 -0.00031 0.00000 -0.00117 -0.00117 2.13664 A9 2.01976 0.00046 0.00000 0.00173 0.00173 2.02149 A10 2.10281 0.00093 0.00000 0.00348 0.00351 2.10632 A11 2.03728 -0.00003 0.00000 -0.00012 -0.00013 2.03715 A12 2.14295 -0.00089 0.00000 -0.00334 -0.00337 2.13959 A13 1.98400 0.00067 0.00000 0.00253 0.00253 1.98653 A14 2.06957 0.00047 0.00000 0.00178 0.00178 2.07135 A15 1.88945 0.00031 0.00000 0.00116 0.00116 1.89061 A16 1.92385 0.00050 0.00000 0.00187 0.00189 1.92574 A17 1.97778 -0.00115 0.00000 -0.00430 -0.00433 1.97345 A18 1.84982 -0.00027 0.00000 -0.00100 -0.00100 1.84881 A19 1.90822 0.00049 0.00000 0.00185 0.00187 1.91008 A20 1.91019 0.00017 0.00000 0.00064 0.00064 1.91083 A21 2.11007 0.00006 0.00000 0.00021 0.00021 2.11028 A22 1.97632 -0.00113 0.00000 -0.00424 -0.00428 1.97205 A23 1.92542 0.00084 0.00000 0.00314 0.00315 1.92857 A24 1.88604 0.00014 0.00000 0.00051 0.00052 1.88656 A25 1.90794 0.00021 0.00000 0.00078 0.00079 1.90873 A26 1.91329 0.00022 0.00000 0.00081 0.00081 1.91411 A27 1.85048 -0.00021 0.00000 -0.00078 -0.00079 1.84970 A28 1.36739 -0.00011 0.00000 -0.00040 -0.00040 1.36699 A29 2.38833 0.00029 0.00000 0.00110 0.00110 2.38943 A30 1.96545 -0.00065 0.00000 -0.00244 -0.00245 1.96301 A31 1.92934 0.00036 0.00000 0.00134 0.00134 1.93068 A32 1.85788 -0.00053 0.00000 -0.00200 -0.00200 1.85588 A33 2.38791 0.00013 0.00000 0.00047 0.00048 2.38838 A34 1.93014 0.00039 0.00000 0.00147 0.00147 1.93162 A35 1.96507 -0.00052 0.00000 -0.00195 -0.00195 1.96312 A36 1.72905 -0.00083 0.00000 -0.00312 -0.00311 1.72594 A37 1.85474 -0.00036 0.00000 -0.00133 -0.00133 1.85341 A38 1.85587 -0.00049 0.00000 -0.00183 -0.00183 1.85404 A39 1.85449 0.00009 0.00000 0.00034 0.00033 1.85482 A40 1.89408 -0.00018 0.00000 -0.00069 -0.00068 1.89339 A41 1.89155 -0.00009 0.00000 -0.00033 -0.00033 1.89123 A42 1.89046 0.00000 0.00000 0.00001 0.00001 1.89047 A43 1.89005 -0.00003 0.00000 -0.00013 -0.00012 1.88992 A44 2.03519 0.00021 0.00000 0.00078 0.00077 2.03597 A45 0.88403 -0.00059 0.00000 -0.00221 -0.00221 0.88182 A46 2.27200 0.00030 0.00000 0.00114 0.00114 2.27314 A47 1.71283 0.00065 0.00000 0.00245 0.00246 1.71529 D1 0.00974 0.00024 0.00000 0.00088 0.00089 0.01062 D2 3.12681 0.00014 0.00000 0.00053 0.00053 3.12734 D3 -3.13974 0.00022 0.00000 0.00081 0.00082 -3.13892 D4 -0.02267 0.00012 0.00000 0.00046 0.00046 -0.02220 D5 0.20689 0.00017 0.00000 0.00064 0.00064 0.20753 D6 -2.91666 -0.00019 0.00000 -0.00070 -0.00070 -2.91736 D7 -2.92728 0.00019 0.00000 0.00073 0.00073 -2.92655 D8 0.23235 -0.00016 0.00000 -0.00061 -0.00061 0.23175 D9 2.33570 0.00032 0.00000 0.00119 0.00119 2.33689 D10 -0.81350 0.00030 0.00000 0.00114 0.00114 -0.81236 D11 1.70681 0.00001 0.00000 0.00002 0.00002 1.70683 D12 -2.56038 0.00013 0.00000 0.00050 0.00050 -2.55987 D13 -0.41296 -0.00009 0.00000 -0.00035 -0.00035 -0.41332 D14 -1.41183 0.00011 0.00000 0.00040 0.00040 -1.41144 D15 0.60416 0.00023 0.00000 0.00088 0.00088 0.60505 D16 2.75158 0.00001 0.00000 0.00003 0.00002 2.75160 D17 0.02558 0.00023 0.00000 0.00086 0.00086 0.02644 D18 -3.13518 0.00062 0.00000 0.00232 0.00232 -3.13286 D19 3.13282 -0.00005 0.00000 -0.00017 -0.00017 3.13264 D20 -0.02794 0.00034 0.00000 0.00129 0.00129 -0.02665 D21 -0.42793 0.00001 0.00000 0.00003 0.00003 -0.42790 D22 -2.57255 -0.00008 0.00000 -0.00029 -0.00028 -2.57283 D23 1.69492 -0.00036 0.00000 -0.00133 -0.00134 1.69358 D24 2.74583 0.00028 0.00000 0.00105 0.00105 2.74688 D25 0.60121 0.00019 0.00000 0.00073 0.00074 0.60194 D26 -1.41451 -0.00008 0.00000 -0.00031 -0.00032 -1.41483 D27 0.50523 -0.00026 0.00000 -0.00098 -0.00098 0.50425 D28 -2.61787 -0.00065 0.00000 -0.00243 -0.00243 -2.62029 D29 0.69995 -0.00037 0.00000 -0.00140 -0.00139 0.69856 D30 -0.40105 -0.00039 0.00000 -0.00145 -0.00145 -0.40250 D31 -0.59402 0.00040 0.00000 0.00150 0.00150 -0.59252 D32 1.78854 0.00055 0.00000 0.00205 0.00205 1.79059 D33 -0.71071 0.00072 0.00000 0.00269 0.00271 -0.70800 D34 -2.77449 0.00012 0.00000 0.00045 0.00045 -2.77403 D35 1.45142 -0.00019 0.00000 -0.00070 -0.00070 1.45072 D36 0.59231 -0.00037 0.00000 -0.00139 -0.00140 0.59092 D37 2.74657 0.00007 0.00000 0.00027 0.00026 2.74684 D38 -1.51517 0.00006 0.00000 0.00023 0.00022 -1.51495 D39 -1.51689 -0.00035 0.00000 -0.00132 -0.00132 -1.51821 D40 0.63737 0.00009 0.00000 0.00034 0.00034 0.63771 D41 2.65881 0.00008 0.00000 0.00029 0.00030 2.65910 D42 2.74724 -0.00041 0.00000 -0.00152 -0.00153 2.74572 D43 -1.38168 0.00004 0.00000 0.00014 0.00013 -1.38155 D44 0.63975 0.00002 0.00000 0.00009 0.00009 0.63985 D45 -0.32636 0.00060 0.00000 0.00224 0.00225 -0.32411 D46 0.47935 -0.00047 0.00000 -0.00174 -0.00176 0.47758 D47 -1.70475 0.00025 0.00000 0.00094 0.00094 -1.70380 D48 2.51729 0.00001 0.00000 0.00002 0.00002 2.51730 D49 0.71934 -0.00025 0.00000 -0.00093 -0.00094 0.71840 D50 1.18139 0.00094 0.00000 0.00354 0.00354 1.18493 D51 -1.94647 0.00118 0.00000 0.00441 0.00441 -1.94206 D52 -0.00127 0.00002 0.00000 0.00006 0.00006 -0.00121 D53 -3.12965 0.00012 0.00000 0.00047 0.00047 -3.12918 D54 3.12678 -0.00022 0.00000 -0.00082 -0.00082 3.12596 D55 -0.00159 -0.00011 0.00000 -0.00042 -0.00041 -0.00200 D56 3.12125 -0.00021 0.00000 -0.00077 -0.00077 3.12047 D57 -0.01031 -0.00004 0.00000 -0.00014 -0.00014 -0.01046 D58 -1.22719 -0.00076 0.00000 -0.00283 -0.00283 -1.23002 D59 1.90100 -0.00086 0.00000 -0.00322 -0.00322 1.89778 D60 0.01281 0.00021 0.00000 0.00079 0.00078 0.01359 D61 -3.11899 0.00029 0.00000 0.00107 0.00107 -3.11792 D62 0.01759 0.00016 0.00000 0.00060 0.00061 0.01819 D63 2.04721 0.00012 0.00000 0.00046 0.00045 2.04766 D64 -2.01032 0.00020 0.00000 0.00074 0.00074 -2.00958 D65 -0.01849 -0.00022 0.00000 -0.00083 -0.00083 -0.01932 D66 -2.05054 -0.00006 0.00000 -0.00021 -0.00021 -2.05076 D67 2.01043 -0.00029 0.00000 -0.00110 -0.00110 2.00933 D68 1.13758 -0.00013 0.00000 -0.00047 -0.00047 1.13711 D69 0.36702 0.00025 0.00000 0.00092 0.00092 0.36794 D70 -0.86717 -0.00017 0.00000 -0.00063 -0.00063 -0.86780 D71 -1.63773 0.00020 0.00000 0.00076 0.00076 -1.63697 D72 -3.00339 -0.00029 0.00000 -0.00109 -0.00109 -3.00448 D73 2.50924 0.00008 0.00000 0.00030 0.00030 2.50954 Item Value Threshold Converged? Maximum Force 0.013351 0.000450 NO RMS Force 0.001608 0.000300 NO Maximum Displacement 0.027488 0.001800 NO RMS Displacement 0.008652 0.001200 NO Predicted change in Energy=-1.974325D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.009099 0.635111 1.266991 2 6 0 1.981794 1.368189 0.742855 3 6 0 1.732446 -1.380815 0.128279 4 6 0 0.813026 -0.753663 0.852322 5 1 0 0.328857 1.021218 2.020433 6 1 0 -0.120796 -1.227547 1.153109 7 6 0 2.910317 0.820645 -0.299140 8 1 0 2.545082 1.144496 -1.297468 9 1 0 3.918764 1.262938 -0.186434 10 6 0 3.016330 -0.713398 -0.265751 11 1 0 3.356304 -1.079488 -1.253934 12 1 0 3.800840 -1.018482 0.460036 13 1 0 1.619817 -2.412811 -0.187694 14 1 0 2.143160 2.404662 1.021446 15 6 0 -1.775422 -0.808763 -1.131169 16 1 0 -1.332580 -1.673677 -1.572590 17 6 0 -1.865703 0.499126 -1.415881 18 1 0 -1.526444 1.153179 -2.188323 19 8 0 -2.429320 -1.097950 0.076262 20 8 0 -2.587441 1.173474 -0.421194 21 6 0 -2.951974 0.169244 0.568763 22 1 0 -4.046393 0.103160 0.605953 23 1 0 -2.441050 0.411737 1.509597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325992 0.000000 3 C 2.425665 2.827879 0.000000 4 C 1.462563 2.424924 1.327738 0.000000 5 H 1.086040 2.117733 3.364531 2.179244 0.000000 6 H 2.181543 3.365566 2.123269 1.089524 2.451812 7 C 2.470186 1.499237 2.533080 2.864078 3.476289 8 H 3.032354 2.128439 3.011699 3.350317 3.991906 9 H 3.312515 2.150932 3.445063 3.845946 4.220914 10 C 2.862997 2.533881 1.499688 2.471084 3.931671 11 H 3.847634 3.444933 2.153655 3.318243 4.929491 12 H 3.343556 3.014152 2.125936 3.025070 4.318551 13 H 3.432042 3.910615 1.085145 2.117856 4.281933 14 H 2.116057 1.085324 3.911044 3.431163 2.490701 15 C 3.948355 4.729456 3.770755 3.261493 4.208256 16 H 4.344789 5.059576 3.517543 3.366044 4.788804 17 C 3.934563 4.496514 4.343418 3.726904 4.110587 18 H 4.317009 4.576654 4.733723 4.284237 4.601432 19 O 4.030392 5.097461 4.171691 3.351658 3.984747 20 O 4.009353 4.719198 5.048538 4.110825 3.806510 21 C 4.049032 5.080338 4.953837 3.886823 3.687418 22 H 5.126202 6.161012 5.985427 4.940526 4.688965 23 H 3.465874 4.589579 4.747562 3.518406 2.881806 6 7 8 9 10 6 H 0.000000 7 C 3.935958 0.000000 8 H 4.328836 1.111276 0.000000 9 H 4.931017 1.106928 1.770714 0.000000 10 C 3.481246 1.538065 2.176760 2.174070 0.000000 11 H 4.231548 2.172796 2.367716 2.634934 1.107299 12 H 3.987893 2.179856 3.056832 2.374175 1.111440 13 H 2.496464 3.483253 3.839551 4.335469 2.200988 14 H 4.282030 2.200360 2.669629 2.432134 3.484480 15 C 2.851507 5.030248 4.744432 6.132555 4.870209 16 H 3.016105 5.083847 4.801464 6.174282 4.641442 17 C 3.553281 4.915369 4.459322 5.962802 5.160161 18 H 4.336919 4.833677 4.167856 5.802576 5.274200 19 O 2.550622 5.686269 5.626755 6.777976 5.469914 20 O 3.785191 5.510420 5.206870 6.511054 5.914956 21 C 3.210616 5.961882 5.886558 6.998109 6.090659 22 H 4.180966 7.051935 6.939376 8.088058 7.163009 23 H 2.863200 5.663556 5.768714 6.636889 5.848144 11 12 13 14 15 11 H 0.000000 12 H 1.771730 0.000000 13 H 2.435161 2.668439 0.000000 14 H 4.334555 3.844607 4.994392 0.000000 15 C 5.140328 5.802639 3.871791 5.505919 0.000000 16 H 4.737113 5.559933 3.343786 5.953373 1.067257 17 C 5.457802 6.158889 4.704962 5.063854 1.341561 18 H 5.449689 6.333235 5.159240 5.033371 2.242494 19 O 5.936599 6.242474 4.265447 5.836886 1.403246 20 O 6.410725 6.811122 5.533261 5.096629 2.256702 21 C 6.684005 6.857333 5.304763 5.582330 2.287038 22 H 7.723843 7.928331 6.250274 6.616655 3.001084 23 H 6.593191 6.489091 5.229676 5.022452 2.984347 16 17 18 19 20 16 H 0.000000 17 C 2.242733 0.000000 18 H 2.899625 1.067496 0.000000 19 O 2.062284 2.257167 3.318299 0.000000 20 O 3.317629 1.401803 2.061279 2.330629 0.000000 21 C 3.256408 2.286399 3.256038 1.456539 1.456494 22 H 3.907426 3.000001 3.906489 2.082826 2.080659 23 H 3.882980 2.982797 3.880831 2.081764 2.080775 21 22 23 21 C 0.000000 22 H 1.097043 0.000000 23 H 1.097731 1.867865 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 1.151243 0.868913 1.008751 2 6 0 2.079800 1.448340 0.260218 3 6 0 1.760495 -1.361415 0.275062 4 6 0 0.911098 -0.571109 0.920685 5 1 0 0.541098 1.424173 1.715073 6 1 0 0.003669 -0.946211 1.392845 7 6 0 2.911338 0.667484 -0.712676 8 1 0 2.463399 0.779120 -1.723528 9 1 0 3.928599 1.098390 -0.781889 10 6 0 3.009879 -0.826007 -0.358534 11 1 0 3.260899 -1.403494 -1.269363 12 1 0 3.852115 -0.988103 0.348334 13 1 0 1.614316 -2.433994 0.199256 14 1 0 2.271337 2.516074 0.294645 15 6 0 -1.839209 -0.985024 -0.782789 16 1 0 -1.441747 -1.935136 -1.062697 17 6 0 -1.945239 0.233437 -1.334057 18 1 0 -1.669686 0.698322 -2.254656 19 8 0 -2.388302 -0.992664 0.508543 20 8 0 -2.574029 1.122841 -0.451652 21 6 0 -2.858256 0.363198 0.758114 22 1 0 -3.945786 0.333889 0.899265 23 1 0 -2.266463 0.788661 1.578952 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0761749 0.5729905 0.5396515 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 349.5563834815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000181 -0.000895 0.000053 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.570172952046E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9985 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 -0.015326702 -0.008436600 0.009980289 2 6 0.014274375 0.012348356 -0.006669158 3 6 0.011226994 -0.009787994 -0.009311993 4 6 -0.014185120 0.005121476 0.009362622 5 1 -0.001498828 0.000534045 0.000714274 6 1 -0.001050127 -0.000439464 0.000397153 7 6 0.002232319 0.000944647 -0.002275709 8 1 -0.000126529 0.000498299 -0.000162207 9 1 0.000337592 0.000170797 -0.000085771 10 6 0.002514138 -0.000939022 -0.001509143 11 1 0.000158987 -0.000254610 0.000111034 12 1 0.000331450 -0.000115042 0.000128536 13 1 0.000383470 -0.001474313 -0.000761153 14 1 0.000831312 0.001770788 0.000000075 15 6 0.001069928 -0.004353518 -0.000144226 16 1 0.000210967 -0.000397355 -0.000653028 17 6 0.000645658 0.004144934 -0.001792523 18 1 0.000123888 0.000134534 -0.000741247 19 8 -0.000245411 -0.001370165 0.001200292 20 8 -0.000697348 0.001489922 0.000314062 21 6 -0.000799800 0.000582620 0.001363476 22 1 -0.000210044 -0.000141523 0.000196946 23 1 -0.000201167 -0.000030814 0.000337399 ------------------------------------------------------------------- Cartesian Forces: Max 0.015326702 RMS 0.004684135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022230305 RMS 0.002673508 Search for a local minimum. Step number 89 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 66 68 89 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 -1 1 1 1 -1 1 1 1 1 1 0 1 0 1 0 -1 1 -1 ITU= 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 0 ITU= 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00862757 RMS(Int)= 0.00001874 Iteration 2 RMS(Cart)= 0.00001920 RMS(Int)= 0.00000919 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50576 0.02223 0.00000 0.05000 0.05002 2.55578 R2 2.76384 0.00348 0.00000 0.00784 0.00787 2.77171 R3 2.05232 0.00105 0.00000 0.00236 0.00236 2.05468 R4 2.83315 0.00377 0.00000 0.00849 0.00848 2.84162 R5 2.05097 0.00181 0.00000 0.00408 0.00408 2.05505 R6 2.50906 0.01967 0.00000 0.04425 0.04426 2.55332 R7 2.83400 0.00364 0.00000 0.00819 0.00818 2.84218 R8 2.05063 0.00158 0.00000 0.00356 0.00356 2.05419 R9 2.05890 0.00044 0.00000 0.00099 0.00099 2.05989 R10 5.44582 -0.00057 0.00000 -0.00129 -0.00128 5.44454 R11 5.41066 -0.00019 0.00000 -0.00043 -0.00043 5.41023 R12 2.10001 0.00047 0.00000 0.00106 0.00106 2.10107 R13 2.09179 0.00037 0.00000 0.00083 0.00083 2.09262 R14 2.90652 0.00426 0.00000 0.00958 0.00955 2.91607 R15 7.87611 0.00070 0.00000 0.00158 0.00158 7.87769 R16 2.09249 -0.00036 0.00000 -0.00080 -0.00081 2.09169 R17 2.10032 0.00035 0.00000 0.00079 0.00079 2.10110 R18 8.95185 0.00058 0.00000 0.00131 0.00131 8.95316 R19 2.01682 0.00100 0.00000 0.00226 0.00226 2.01908 R20 2.53518 0.00456 0.00000 0.01026 0.01026 2.54544 R21 2.65175 0.00247 0.00000 0.00556 0.00556 2.65732 R22 2.01728 0.00100 0.00000 0.00226 0.00226 2.01953 R23 2.64902 0.00209 0.00000 0.00471 0.00471 2.65373 R24 2.75246 0.00222 0.00000 0.00500 0.00500 2.75746 R25 2.75238 0.00211 0.00000 0.00475 0.00475 2.75713 R26 2.07311 0.00022 0.00000 0.00051 0.00051 2.07362 R27 2.07441 -0.00020 0.00000 -0.00046 -0.00045 2.07396 A1 2.10741 -0.00210 0.00000 -0.00472 -0.00469 2.10273 A2 2.13784 0.00174 0.00000 0.00392 0.00389 2.14173 A3 2.03790 0.00036 0.00000 0.00081 0.00080 2.03870 A4 2.12602 -0.00031 0.00000 -0.00070 -0.00070 2.12532 A5 2.13598 0.00090 0.00000 0.00203 0.00203 2.13801 A6 2.02094 -0.00059 0.00000 -0.00133 -0.00133 2.01961 A7 2.12456 0.00031 0.00000 0.00070 0.00069 2.12525 A8 2.13664 0.00048 0.00000 0.00109 0.00109 2.13772 A9 2.02149 -0.00078 0.00000 -0.00175 -0.00175 2.01974 A10 2.10632 -0.00161 0.00000 -0.00362 -0.00359 2.10273 A11 2.03715 0.00042 0.00000 0.00094 0.00094 2.03809 A12 2.13959 0.00118 0.00000 0.00266 0.00263 2.14222 A13 1.98653 -0.00117 0.00000 -0.00262 -0.00262 1.98392 A14 2.07135 -0.00118 0.00000 -0.00265 -0.00264 2.06871 A15 1.89061 -0.00076 0.00000 -0.00171 -0.00171 1.88890 A16 1.92574 -0.00081 0.00000 -0.00183 -0.00181 1.92392 A17 1.97345 0.00191 0.00000 0.00429 0.00425 1.97770 A18 1.84881 0.00044 0.00000 0.00100 0.00099 1.84980 A19 1.91008 -0.00051 0.00000 -0.00114 -0.00112 1.90896 A20 1.91083 -0.00036 0.00000 -0.00082 -0.00081 1.91001 A21 2.11028 0.00004 0.00000 0.00008 0.00007 2.11035 A22 1.97205 0.00193 0.00000 0.00435 0.00432 1.97637 A23 1.92857 -0.00135 0.00000 -0.00304 -0.00302 1.92555 A24 1.88656 -0.00023 0.00000 -0.00051 -0.00050 1.88606 A25 1.90873 -0.00024 0.00000 -0.00055 -0.00054 1.90820 A26 1.91411 -0.00047 0.00000 -0.00105 -0.00105 1.91306 A27 1.84970 0.00025 0.00000 0.00056 0.00055 1.85025 A28 1.36699 0.00014 0.00000 0.00032 0.00032 1.36730 A29 2.38943 -0.00063 0.00000 -0.00143 -0.00142 2.38801 A30 1.96301 0.00121 0.00000 0.00273 0.00272 1.96573 A31 1.93068 -0.00057 0.00000 -0.00129 -0.00129 1.92939 A32 1.85588 0.00099 0.00000 0.00222 0.00223 1.85811 A33 2.38838 -0.00049 0.00000 -0.00111 -0.00111 2.38728 A34 1.93162 -0.00062 0.00000 -0.00138 -0.00138 1.93023 A35 1.96312 0.00111 0.00000 0.00250 0.00250 1.96562 A36 1.72594 0.00126 0.00000 0.00284 0.00284 1.72878 A37 1.85341 0.00057 0.00000 0.00127 0.00127 1.85468 A38 1.85404 0.00078 0.00000 0.00175 0.00176 1.85579 A39 1.85482 -0.00015 0.00000 -0.00034 -0.00034 1.85448 A40 1.89339 0.00016 0.00000 0.00035 0.00035 1.89374 A41 1.89123 0.00017 0.00000 0.00038 0.00038 1.89161 A42 1.89047 0.00014 0.00000 0.00032 0.00032 1.89079 A43 1.88992 0.00010 0.00000 0.00023 0.00024 1.89016 A44 2.03597 -0.00041 0.00000 -0.00091 -0.00091 2.03505 A45 0.88182 0.00120 0.00000 0.00269 0.00270 0.88452 A46 2.27314 -0.00069 0.00000 -0.00155 -0.00154 2.27160 A47 1.71529 -0.00127 0.00000 -0.00285 -0.00285 1.71244 D1 0.01062 -0.00010 0.00000 -0.00022 -0.00022 0.01040 D2 3.12734 -0.00020 0.00000 -0.00045 -0.00046 3.12689 D3 -3.13892 0.00009 0.00000 0.00019 0.00020 -3.13872 D4 -0.02220 -0.00002 0.00000 -0.00004 -0.00004 -0.02224 D5 0.20753 -0.00039 0.00000 -0.00087 -0.00086 0.20667 D6 -2.91736 0.00008 0.00000 0.00019 0.00019 -2.91716 D7 -2.92655 -0.00057 0.00000 -0.00128 -0.00128 -2.92782 D8 0.23175 -0.00010 0.00000 -0.00022 -0.00022 0.23153 D9 2.33689 -0.00007 0.00000 -0.00015 -0.00016 2.33673 D10 -0.81236 0.00010 0.00000 0.00022 0.00022 -0.81213 D11 1.70683 -0.00002 0.00000 -0.00004 -0.00005 1.70678 D12 -2.55987 -0.00036 0.00000 -0.00082 -0.00082 -2.56069 D13 -0.41332 -0.00008 0.00000 -0.00018 -0.00018 -0.41350 D14 -1.41144 0.00006 0.00000 0.00013 0.00013 -1.41131 D15 0.60505 -0.00029 0.00000 -0.00065 -0.00064 0.60440 D16 2.75160 0.00000 0.00000 -0.00001 -0.00001 2.75160 D17 0.02644 -0.00054 0.00000 -0.00122 -0.00122 0.02522 D18 -3.13286 -0.00105 0.00000 -0.00236 -0.00236 -3.13522 D19 3.13264 -0.00001 0.00000 -0.00002 -0.00002 3.13262 D20 -0.02665 -0.00052 0.00000 -0.00117 -0.00116 -0.02782 D21 -0.42790 0.00017 0.00000 0.00039 0.00039 -0.42751 D22 -2.57283 0.00011 0.00000 0.00024 0.00025 -2.57259 D23 1.69358 0.00067 0.00000 0.00150 0.00150 1.69508 D24 2.74688 -0.00035 0.00000 -0.00078 -0.00078 2.74610 D25 0.60194 -0.00041 0.00000 -0.00093 -0.00092 0.60102 D26 -1.41483 0.00015 0.00000 0.00033 0.00033 -1.41450 D27 0.50425 0.00025 0.00000 0.00057 0.00057 0.50482 D28 -2.62029 0.00076 0.00000 0.00171 0.00171 -2.61858 D29 0.69856 0.00004 0.00000 0.00010 0.00010 0.69866 D30 -0.40250 -0.00014 0.00000 -0.00031 -0.00030 -0.40280 D31 -0.59252 -0.00025 0.00000 -0.00056 -0.00056 -0.59309 D32 1.79059 -0.00071 0.00000 -0.00160 -0.00161 1.78898 D33 -0.70800 -0.00154 0.00000 -0.00346 -0.00344 -0.71144 D34 -2.77403 -0.00044 0.00000 -0.00099 -0.00099 -2.77502 D35 1.45072 0.00000 0.00000 0.00001 0.00000 1.45072 D36 0.59092 0.00062 0.00000 0.00138 0.00137 0.59229 D37 2.74684 0.00005 0.00000 0.00011 0.00010 2.74694 D38 -1.51495 -0.00006 0.00000 -0.00013 -0.00013 -1.51508 D39 -1.51821 0.00068 0.00000 0.00152 0.00152 -1.51669 D40 0.63771 0.00011 0.00000 0.00024 0.00024 0.63795 D41 2.65910 0.00000 0.00000 0.00001 0.00001 2.65912 D42 2.74572 0.00063 0.00000 0.00143 0.00142 2.74713 D43 -1.38155 0.00007 0.00000 0.00015 0.00014 -1.38141 D44 0.63985 -0.00004 0.00000 -0.00009 -0.00009 0.63976 D45 -0.32411 -0.00042 0.00000 -0.00094 -0.00093 -0.32504 D46 0.47758 0.00104 0.00000 0.00234 0.00232 0.47990 D47 -1.70380 -0.00032 0.00000 -0.00071 -0.00071 -1.70451 D48 2.51730 0.00022 0.00000 0.00050 0.00049 2.51780 D49 0.71840 -0.00007 0.00000 -0.00017 -0.00018 0.71823 D50 1.18493 -0.00117 0.00000 -0.00263 -0.00263 1.18230 D51 -1.94206 -0.00163 0.00000 -0.00366 -0.00366 -1.94572 D52 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D53 -3.12918 -0.00054 0.00000 -0.00122 -0.00122 -3.13040 D54 3.12596 0.00046 0.00000 0.00104 0.00104 3.12701 D55 -0.00200 -0.00008 0.00000 -0.00018 -0.00018 -0.00218 D56 3.12047 0.00059 0.00000 0.00132 0.00132 3.12180 D57 -0.01046 0.00026 0.00000 0.00058 0.00058 -0.00988 D58 -1.23002 0.00105 0.00000 0.00237 0.00237 -1.22765 D59 1.89778 0.00159 0.00000 0.00358 0.00358 1.90136 D60 0.01359 -0.00013 0.00000 -0.00030 -0.00030 0.01330 D61 -3.11792 -0.00052 0.00000 -0.00118 -0.00118 -3.11910 D62 0.01819 -0.00033 0.00000 -0.00074 -0.00074 0.01746 D63 2.04766 -0.00016 0.00000 -0.00037 -0.00037 2.04729 D64 -2.00958 -0.00045 0.00000 -0.00102 -0.00102 -2.01061 D65 -0.01932 0.00028 0.00000 0.00063 0.00063 -0.01870 D66 -2.05076 0.00011 0.00000 0.00024 0.00024 -2.05052 D67 2.00933 0.00045 0.00000 0.00100 0.00101 2.01034 D68 1.13711 0.00021 0.00000 0.00046 0.00046 1.13757 D69 0.36794 -0.00066 0.00000 -0.00148 -0.00149 0.36645 D70 -0.86780 0.00024 0.00000 0.00054 0.00054 -0.86726 D71 -1.63697 -0.00062 0.00000 -0.00140 -0.00140 -1.63837 D72 -3.00448 0.00026 0.00000 0.00058 0.00058 -3.00389 D73 2.50954 -0.00061 0.00000 -0.00136 -0.00137 2.50817 Item Value Threshold Converged? Maximum Force 0.022230 0.000450 NO RMS Force 0.002674 0.000300 NO Maximum Displacement 0.027839 0.001800 NO RMS Displacement 0.008627 0.001200 NO Predicted change in Energy=-9.993466D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995493 0.635989 1.278143 2 6 0 1.989665 1.379110 0.740982 3 6 0 1.737636 -1.389997 0.124085 4 6 0 0.799206 -0.756533 0.861445 5 1 0 0.314125 1.022998 2.031908 6 1 0 -0.135021 -1.231657 1.160915 7 6 0 2.917962 0.823326 -0.303313 8 1 0 2.551392 1.146615 -1.301958 9 1 0 3.927700 1.264052 -0.191741 10 6 0 3.022997 -0.715857 -0.270177 11 1 0 3.361407 -1.081393 -1.258625 12 1 0 3.808734 -1.020737 0.455006 13 1 0 1.629586 -2.423391 -0.195381 14 1 0 2.156488 2.417981 1.015826 15 6 0 -1.773536 -0.810950 -1.129810 16 1 0 -1.328503 -1.675647 -1.572343 17 6 0 -1.863812 0.502367 -1.415164 18 1 0 -1.522058 1.156727 -2.187897 19 8 0 -2.433067 -1.100014 0.078011 20 8 0 -2.590801 1.175283 -0.419818 21 6 0 -2.959507 0.168837 0.570046 22 1 0 -4.054289 0.102213 0.603281 23 1 0 -2.453086 0.411263 1.513049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352460 0.000000 3 C 2.446885 2.848163 0.000000 4 C 1.466726 2.447994 1.351158 0.000000 5 H 1.087290 2.144933 3.389501 2.184495 0.000000 6 H 2.186300 3.392158 2.146376 1.090047 2.458420 7 C 2.496394 1.503723 2.544531 2.888208 3.503297 8 H 3.055893 2.131478 3.021622 3.372306 4.016878 9 H 3.339589 2.153877 3.455445 3.870328 4.249781 10 C 2.887136 2.545409 1.504015 2.495490 3.957423 11 H 3.870677 3.454588 2.154937 3.341423 4.953987 12 H 3.366989 3.024906 2.129626 3.048320 4.344624 13 H 3.454440 3.932613 1.087031 2.141221 4.309159 14 H 2.142945 1.087484 3.933362 3.455950 2.524421 15 C 3.944540 4.738978 3.773046 3.253776 4.209293 16 H 4.343949 5.068851 3.515774 3.360839 4.792862 17 C 3.930316 4.501881 4.349800 3.722827 4.110568 18 H 4.315399 4.578209 4.738847 4.283377 4.603934 19 O 4.026047 5.113331 4.181026 3.343551 3.983963 20 O 4.004425 4.729659 5.060816 4.106786 3.804306 21 C 4.044955 5.097871 4.969104 3.881899 3.685552 22 H 5.122563 6.178900 6.000226 4.935636 4.687415 23 H 3.463868 4.612034 4.768219 3.516495 2.881127 6 7 8 9 10 6 H 0.000000 7 C 3.960760 0.000000 8 H 4.351866 1.111837 0.000000 9 H 4.956202 1.107365 1.772173 0.000000 10 C 3.505303 1.543119 2.180777 2.178229 0.000000 11 H 4.254616 2.176516 2.371081 2.638189 1.106872 12 H 4.011981 2.183825 3.060269 2.377539 1.111856 13 H 2.524600 3.494672 3.849569 4.344948 2.205189 14 H 4.311835 2.205197 2.672909 2.434535 3.496510 15 C 2.847656 5.036279 4.750442 6.139193 4.873884 16 H 3.015331 5.088002 4.805399 6.178637 4.642454 17 C 3.554116 4.919816 4.463396 5.968127 5.164878 18 H 4.340829 4.834935 4.168692 5.804827 5.276528 19 O 2.543822 5.698961 5.638838 6.791239 5.480643 20 O 3.784565 5.521224 5.217389 6.523093 5.925667 21 C 3.207527 5.977939 5.901734 7.015228 6.105654 22 H 4.177419 7.067828 6.953829 8.105188 7.177753 23 H 2.862972 5.684815 5.788766 6.659428 5.868371 11 12 13 14 15 11 H 0.000000 12 H 1.772092 0.000000 13 H 2.435292 2.671914 0.000000 14 H 4.344027 3.856062 5.018319 0.000000 15 C 5.143673 5.806667 3.879995 5.520402 0.000000 16 H 4.737806 5.561497 3.347452 5.966705 1.068453 17 C 5.462208 6.164021 4.717177 5.073668 1.346988 18 H 5.451693 6.335900 5.169161 5.038483 2.248231 19 O 5.946669 6.253678 4.281498 5.858311 1.406191 20 O 6.420667 6.822159 5.550900 5.112937 2.262108 21 C 6.697840 6.872947 5.325908 5.606316 2.292601 22 H 7.736934 7.944188 6.270803 6.641289 3.006544 23 H 6.611998 6.510028 5.255683 5.051962 2.990033 16 17 18 19 20 16 H 0.000000 17 C 2.248334 0.000000 18 H 2.904946 1.068690 0.000000 19 O 2.067628 2.263018 3.325231 0.000000 20 O 3.324081 1.404294 2.066073 2.334457 0.000000 21 C 3.263759 2.291910 3.263194 1.459185 1.459009 22 H 3.914593 3.005401 3.913421 2.085574 2.083268 23 H 3.890954 2.988307 3.888384 2.084153 2.082947 21 22 23 21 C 0.000000 22 H 1.097311 0.000000 23 H 1.097491 1.867361 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 1.137421 0.871852 1.022286 2 6 0 2.087556 1.458462 0.259214 3 6 0 1.765809 -1.371432 0.273916 4 6 0 0.897322 -0.572250 0.931693 5 1 0 0.524814 1.427498 1.728096 6 1 0 -0.011390 -0.949333 1.401005 7 6 0 2.920514 0.669885 -0.713160 8 1 0 2.472994 0.781511 -1.724816 9 1 0 3.938987 1.099243 -0.781149 10 6 0 3.017705 -0.828868 -0.358888 11 1 0 3.268891 -1.405181 -1.269896 12 1 0 3.859885 -0.991213 0.348643 13 1 0 1.624246 -2.446214 0.193674 14 1 0 2.283944 2.527621 0.290080 15 6 0 -1.834859 -0.986991 -0.785932 16 1 0 -1.434609 -1.936917 -1.067061 17 6 0 -1.940173 0.236974 -1.338378 18 1 0 -1.660614 0.702697 -2.258729 19 8 0 -2.391831 -0.995254 0.505225 20 8 0 -2.575905 1.124538 -0.455135 21 6 0 -2.866312 0.361958 0.754347 22 1 0 -3.954784 0.330969 0.889837 23 1 0 -2.280375 0.787513 1.579009 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0593557 0.5711332 0.5377536 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 348.8135584269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000335 0.000884 -0.000097 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574531404973E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9984 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 0.009289010 0.004227160 -0.005614517 2 6 -0.008124418 -0.007435925 0.004511551 3 6 -0.006689630 0.005753702 0.005791634 4 6 0.008352144 -0.002574074 -0.005691044 5 1 0.000665030 0.000642255 -0.001125216 6 1 0.000923639 -0.000397990 -0.000511126 7 6 -0.001341260 -0.000958147 0.000993081 8 1 -0.000035024 0.000231995 0.000387934 9 1 -0.000162180 -0.000164625 -0.000016572 10 6 -0.001891127 0.000729094 0.000668458 11 1 0.000075582 -0.000050909 0.000120675 12 1 -0.000172833 0.000111283 -0.000062553 13 1 -0.000234086 0.000876880 0.000484170 14 1 -0.000524801 -0.001052491 -0.000010511 15 6 -0.000596621 0.002289682 0.000360896 16 1 -0.000259931 0.000390914 -0.000043951 17 6 -0.000094862 -0.001996734 0.001400850 18 1 -0.000238672 -0.000408928 0.000118862 19 8 0.000381267 0.000847509 -0.000602163 20 8 0.000142072 -0.000905911 -0.000274329 21 6 0.000467537 0.000093835 -0.000977427 22 1 0.000138445 -0.000172015 -0.000039101 23 1 -0.000069281 -0.000076561 0.000130399 ------------------------------------------------------------------- Cartesian Forces: Max 0.009289010 RMS 0.002764879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013328659 RMS 0.001605900 Search for a local minimum. Step number 90 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 66 68 90 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 -1 1 1 1 -1 1 1 1 1 1 0 1 0 1 0 -1 1 ITU= -1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 ITU= 0 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00865783 RMS(Int)= 0.00001879 Iteration 2 RMS(Cart)= 0.00001918 RMS(Int)= 0.00000899 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55578 -0.01333 0.00000 -0.05000 -0.04998 2.50579 R2 2.77171 -0.00214 0.00000 -0.00804 -0.00800 2.76371 R3 2.05468 -0.00063 0.00000 -0.00235 -0.00235 2.05234 R4 2.84162 -0.00227 0.00000 -0.00851 -0.00852 2.83310 R5 2.05505 -0.00109 0.00000 -0.00408 -0.00408 2.05096 R6 2.55332 -0.01185 0.00000 -0.04447 -0.04445 2.50886 R7 2.84218 -0.00219 0.00000 -0.00821 -0.00823 2.83395 R8 2.05419 -0.00095 0.00000 -0.00357 -0.00357 2.05062 R9 2.05989 -0.00026 0.00000 -0.00096 -0.00096 2.05893 R10 5.44454 0.00035 0.00000 0.00131 0.00131 5.44585 R11 5.41023 0.00046 0.00000 0.00171 0.00171 5.41194 R12 2.10107 -0.00027 0.00000 -0.00103 -0.00103 2.10003 R13 2.09262 -0.00022 0.00000 -0.00081 -0.00081 2.09181 R14 2.91607 -0.00257 0.00000 -0.00963 -0.00966 2.90642 R15 7.87769 -0.00031 0.00000 -0.00116 -0.00116 7.87652 R16 2.09169 0.00021 0.00000 0.00080 0.00080 2.09248 R17 2.10110 -0.00019 0.00000 -0.00073 -0.00073 2.10038 R18 8.95316 -0.00042 0.00000 -0.00156 -0.00156 8.95160 R19 2.01908 -0.00060 0.00000 -0.00225 -0.00225 2.01683 R20 2.54544 -0.00257 0.00000 -0.00965 -0.00965 2.53578 R21 2.65732 -0.00148 0.00000 -0.00555 -0.00554 2.65177 R22 2.01953 -0.00060 0.00000 -0.00223 -0.00223 2.01730 R23 2.65373 -0.00123 0.00000 -0.00462 -0.00462 2.64912 R24 2.75746 -0.00128 0.00000 -0.00479 -0.00478 2.75267 R25 2.75713 -0.00123 0.00000 -0.00461 -0.00461 2.75252 R26 2.07362 -0.00013 0.00000 -0.00048 -0.00048 2.07313 R27 2.07396 0.00012 0.00000 0.00046 0.00046 2.07442 A1 2.10273 0.00124 0.00000 0.00465 0.00468 2.10741 A2 2.14173 -0.00124 0.00000 -0.00467 -0.00469 2.13704 A3 2.03870 0.00001 0.00000 0.00002 0.00001 2.03871 A4 2.12532 0.00019 0.00000 0.00072 0.00072 2.12604 A5 2.13801 -0.00055 0.00000 -0.00206 -0.00206 2.13594 A6 2.01961 0.00036 0.00000 0.00133 0.00133 2.02095 A7 2.12525 -0.00015 0.00000 -0.00057 -0.00057 2.12468 A8 2.13772 -0.00032 0.00000 -0.00120 -0.00119 2.13653 A9 2.01974 0.00046 0.00000 0.00173 0.00174 2.02148 A10 2.10273 0.00094 0.00000 0.00352 0.00355 2.10628 A11 2.03809 -0.00006 0.00000 -0.00023 -0.00024 2.03785 A12 2.14222 -0.00087 0.00000 -0.00326 -0.00329 2.13893 A13 1.98392 0.00071 0.00000 0.00265 0.00266 1.98657 A14 2.06871 0.00051 0.00000 0.00192 0.00193 2.07064 A15 1.88890 0.00032 0.00000 0.00120 0.00121 1.89011 A16 1.92392 0.00050 0.00000 0.00189 0.00190 1.92583 A17 1.97770 -0.00116 0.00000 -0.00434 -0.00437 1.97333 A18 1.84980 -0.00027 0.00000 -0.00101 -0.00102 1.84879 A19 1.90896 0.00049 0.00000 0.00183 0.00184 1.91081 A20 1.91001 0.00018 0.00000 0.00066 0.00066 1.91068 A21 2.11035 0.00007 0.00000 0.00025 0.00024 2.11060 A22 1.97637 -0.00113 0.00000 -0.00425 -0.00428 1.97208 A23 1.92555 0.00084 0.00000 0.00315 0.00316 1.92871 A24 1.88606 0.00014 0.00000 0.00051 0.00052 1.88658 A25 1.90820 0.00020 0.00000 0.00076 0.00077 1.90897 A26 1.91306 0.00022 0.00000 0.00082 0.00082 1.91387 A27 1.85025 -0.00021 0.00000 -0.00078 -0.00078 1.84947 A28 1.36730 -0.00009 0.00000 -0.00035 -0.00036 1.36695 A29 2.38801 0.00031 0.00000 0.00116 0.00116 2.38917 A30 1.96573 -0.00064 0.00000 -0.00241 -0.00241 1.96331 A31 1.92939 0.00033 0.00000 0.00125 0.00125 1.93063 A32 1.85811 -0.00056 0.00000 -0.00210 -0.00210 1.85601 A33 2.38728 0.00015 0.00000 0.00057 0.00058 2.38785 A34 1.93023 0.00036 0.00000 0.00135 0.00135 1.93159 A35 1.96562 -0.00051 0.00000 -0.00193 -0.00193 1.96369 A36 1.72878 -0.00085 0.00000 -0.00318 -0.00318 1.72560 A37 1.85468 -0.00034 0.00000 -0.00128 -0.00128 1.85340 A38 1.85579 -0.00048 0.00000 -0.00178 -0.00178 1.85401 A39 1.85448 0.00012 0.00000 0.00045 0.00045 1.85493 A40 1.89374 -0.00017 0.00000 -0.00065 -0.00065 1.89309 A41 1.89161 -0.00010 0.00000 -0.00039 -0.00039 1.89122 A42 1.89079 -0.00001 0.00000 -0.00005 -0.00005 1.89074 A43 1.89016 -0.00004 0.00000 -0.00017 -0.00016 1.89000 A44 2.03505 0.00021 0.00000 0.00080 0.00080 2.03585 A45 0.88452 -0.00061 0.00000 -0.00230 -0.00230 0.88222 A46 2.27160 0.00031 0.00000 0.00115 0.00115 2.27275 A47 1.71244 0.00067 0.00000 0.00251 0.00251 1.71495 D1 0.01040 0.00024 0.00000 0.00089 0.00089 0.01129 D2 3.12689 0.00015 0.00000 0.00055 0.00055 3.12743 D3 -3.13872 0.00021 0.00000 0.00080 0.00081 -3.13791 D4 -0.02224 0.00012 0.00000 0.00046 0.00047 -0.02177 D5 0.20667 0.00017 0.00000 0.00064 0.00064 0.20732 D6 -2.91716 -0.00018 0.00000 -0.00068 -0.00068 -2.91784 D7 -2.92782 0.00020 0.00000 0.00074 0.00074 -2.92708 D8 0.23153 -0.00016 0.00000 -0.00058 -0.00058 0.23095 D9 2.33673 0.00030 0.00000 0.00112 0.00111 2.33785 D10 -0.81213 0.00028 0.00000 0.00106 0.00106 -0.81108 D11 1.70678 0.00000 0.00000 0.00001 0.00001 1.70678 D12 -2.56069 0.00013 0.00000 0.00050 0.00050 -2.56019 D13 -0.41350 -0.00009 0.00000 -0.00034 -0.00034 -0.41385 D14 -1.41131 0.00010 0.00000 0.00037 0.00037 -1.41094 D15 0.60440 0.00023 0.00000 0.00086 0.00087 0.60527 D16 2.75160 0.00001 0.00000 0.00002 0.00002 2.75162 D17 0.02522 0.00023 0.00000 0.00087 0.00087 0.02609 D18 -3.13522 0.00062 0.00000 0.00231 0.00231 -3.13291 D19 3.13262 -0.00005 0.00000 -0.00017 -0.00017 3.13245 D20 -0.02782 0.00034 0.00000 0.00127 0.00127 -0.02655 D21 -0.42751 0.00000 0.00000 0.00001 0.00001 -0.42750 D22 -2.57259 -0.00008 0.00000 -0.00029 -0.00029 -2.57288 D23 1.69508 -0.00036 0.00000 -0.00135 -0.00135 1.69373 D24 2.74610 0.00028 0.00000 0.00103 0.00104 2.74713 D25 0.60102 0.00020 0.00000 0.00073 0.00074 0.60176 D26 -1.41450 -0.00009 0.00000 -0.00032 -0.00033 -1.41482 D27 0.50482 -0.00026 0.00000 -0.00096 -0.00097 0.50385 D28 -2.61858 -0.00064 0.00000 -0.00239 -0.00239 -2.62097 D29 0.69866 -0.00035 0.00000 -0.00130 -0.00129 0.69737 D30 -0.40280 -0.00035 0.00000 -0.00133 -0.00133 -0.40412 D31 -0.59309 0.00038 0.00000 0.00144 0.00144 -0.59165 D32 1.78898 0.00053 0.00000 0.00200 0.00200 1.79098 D33 -0.71144 0.00074 0.00000 0.00278 0.00280 -0.70863 D34 -2.77502 0.00014 0.00000 0.00051 0.00051 -2.77450 D35 1.45072 -0.00017 0.00000 -0.00064 -0.00065 1.45008 D36 0.59229 -0.00037 0.00000 -0.00139 -0.00140 0.59089 D37 2.74694 0.00007 0.00000 0.00027 0.00026 2.74719 D38 -1.51508 0.00006 0.00000 0.00023 0.00022 -1.51486 D39 -1.51669 -0.00036 0.00000 -0.00133 -0.00133 -1.51803 D40 0.63795 0.00009 0.00000 0.00032 0.00032 0.63827 D41 2.65912 0.00007 0.00000 0.00028 0.00028 2.65940 D42 2.74713 -0.00040 0.00000 -0.00151 -0.00152 2.74561 D43 -1.38141 0.00004 0.00000 0.00014 0.00014 -1.38127 D44 0.63976 0.00003 0.00000 0.00010 0.00010 0.63986 D45 -0.32504 0.00055 0.00000 0.00207 0.00208 -0.32296 D46 0.47990 -0.00049 0.00000 -0.00185 -0.00187 0.47803 D47 -1.70451 0.00022 0.00000 0.00084 0.00085 -1.70367 D48 2.51780 -0.00002 0.00000 -0.00008 -0.00008 2.51771 D49 0.71823 -0.00023 0.00000 -0.00087 -0.00088 0.71735 D50 1.18230 0.00092 0.00000 0.00347 0.00347 1.18576 D51 -1.94572 0.00116 0.00000 0.00435 0.00435 -1.94137 D52 -0.00121 0.00001 0.00000 0.00004 0.00004 -0.00117 D53 -3.13040 0.00014 0.00000 0.00052 0.00052 -3.12988 D54 3.12701 -0.00023 0.00000 -0.00086 -0.00086 3.12615 D55 -0.00218 -0.00010 0.00000 -0.00038 -0.00038 -0.00256 D56 3.12180 -0.00021 0.00000 -0.00079 -0.00079 3.12101 D57 -0.00988 -0.00004 0.00000 -0.00015 -0.00015 -0.01003 D58 -1.22765 -0.00073 0.00000 -0.00275 -0.00275 -1.23040 D59 1.90136 -0.00086 0.00000 -0.00322 -0.00322 1.89815 D60 0.01330 0.00020 0.00000 0.00074 0.00074 0.01403 D61 -3.11910 0.00029 0.00000 0.00108 0.00108 -3.11802 D62 0.01746 0.00016 0.00000 0.00059 0.00059 0.01804 D63 2.04729 0.00012 0.00000 0.00044 0.00044 2.04773 D64 -2.01061 0.00020 0.00000 0.00074 0.00074 -2.00987 D65 -0.01870 -0.00021 0.00000 -0.00079 -0.00079 -0.01949 D66 -2.05052 -0.00006 0.00000 -0.00024 -0.00024 -2.05076 D67 2.01034 -0.00029 0.00000 -0.00110 -0.00109 2.00924 D68 1.13757 -0.00011 0.00000 -0.00043 -0.00043 1.13714 D69 0.36645 0.00028 0.00000 0.00104 0.00103 0.36749 D70 -0.86726 -0.00018 0.00000 -0.00067 -0.00067 -0.86793 D71 -1.63837 0.00021 0.00000 0.00079 0.00079 -1.63758 D72 -3.00389 -0.00028 0.00000 -0.00104 -0.00104 -3.00493 D73 2.50817 0.00011 0.00000 0.00043 0.00042 2.50860 Item Value Threshold Converged? Maximum Force 0.013329 0.000450 NO RMS Force 0.001606 0.000300 NO Maximum Displacement 0.027518 0.001800 NO RMS Displacement 0.008661 0.001200 NO Predicted change in Energy=-2.046828D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.008990 0.635106 1.266755 2 6 0 1.981984 1.367987 0.742857 3 6 0 1.732469 -1.380892 0.128634 4 6 0 0.812966 -0.753668 0.852317 5 1 0 0.328687 1.022309 2.019593 6 1 0 -0.120621 -1.228196 1.152876 7 6 0 2.910350 0.820434 -0.299237 8 1 0 2.544818 1.144939 -1.297260 9 1 0 3.918902 1.262537 -0.186633 10 6 0 3.016279 -0.713557 -0.265676 11 1 0 3.356441 -1.080006 -1.253657 12 1 0 3.800877 -1.018361 0.460183 13 1 0 1.619884 -2.412992 -0.186992 14 1 0 2.143359 2.404477 1.021378 15 6 0 -1.775251 -0.808468 -1.131285 16 1 0 -1.332385 -1.673079 -1.573282 17 6 0 -1.865876 0.499770 -1.415784 18 1 0 -1.526839 1.153579 -2.188547 19 8 0 -2.428734 -1.097948 0.076313 20 8 0 -2.588069 1.173662 -0.421050 21 6 0 -2.951985 0.169096 0.568904 22 1 0 -4.046354 0.102106 0.606294 23 1 0 -2.441181 0.411748 1.509768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326010 0.000000 3 C 2.425487 2.827695 0.000000 4 C 1.462490 2.424872 1.327634 0.000000 5 H 1.086049 2.117295 3.364774 2.179714 0.000000 6 H 2.181945 3.365892 2.122811 1.089540 2.453130 7 C 2.470192 1.499212 2.533044 2.864069 3.476019 8 H 3.031974 2.128052 3.012126 3.350328 3.990963 9 H 3.312641 2.150981 3.444938 3.845950 4.220756 10 C 2.862944 2.533719 1.499661 2.471053 3.931772 11 H 3.847677 3.444978 2.153729 3.318266 4.929624 12 H 3.343523 3.013790 2.125950 3.025135 4.318819 13 H 3.431833 3.910440 1.085139 2.117696 4.282231 14 H 2.116052 1.085323 3.910861 3.431094 2.489951 15 C 3.947973 4.729289 3.770831 3.261372 4.207888 16 H 4.344601 5.059409 3.517844 3.366211 4.788843 17 C 3.934359 4.496616 4.343985 3.727142 4.109862 18 H 4.317215 4.577219 4.734549 4.284756 4.600940 19 O 4.029711 5.097013 4.171140 3.351019 3.984369 20 O 4.009683 4.719939 5.049253 4.111339 3.806194 21 C 4.048886 5.080516 4.953827 3.886730 3.687177 22 H 5.126089 6.161327 5.985168 4.940230 4.688834 23 H 3.465923 4.589873 4.747678 3.518510 2.881818 6 7 8 9 10 6 H 0.000000 7 C 3.936025 0.000000 8 H 4.328914 1.111291 0.000000 9 H 4.931103 1.106938 1.770714 0.000000 10 C 3.480989 1.538010 2.177257 2.173919 0.000000 11 H 4.231232 2.172921 2.368758 2.634846 1.107295 12 H 3.987731 2.179661 3.057148 2.373773 1.111472 13 H 2.495665 3.483238 3.840191 4.335320 2.200953 14 H 4.282430 2.200339 2.669024 2.432256 3.484341 15 C 2.851554 5.029958 4.744085 6.132276 4.870015 16 H 3.016327 5.083463 4.801053 6.173868 4.641271 17 C 3.553842 4.915469 4.459205 5.962908 5.160460 18 H 4.337672 4.834162 4.168076 5.803070 5.274803 19 O 2.550164 5.685687 5.626141 6.777426 5.469267 20 O 3.786088 5.511100 5.207216 6.511799 5.915612 21 C 3.210929 5.961952 5.886397 6.998252 6.090630 22 H 4.180889 7.052071 6.939348 8.088302 7.162850 23 H 2.863877 5.663781 5.768636 6.637189 5.848281 11 12 13 14 15 11 H 0.000000 12 H 1.771602 0.000000 13 H 2.435212 2.668438 0.000000 14 H 4.334625 3.844232 4.994216 0.000000 15 C 5.140328 5.802588 3.872096 5.505676 0.000000 16 H 4.736981 5.560037 3.344423 5.953110 1.067260 17 C 5.458441 6.159226 4.705809 5.063756 1.341879 18 H 5.450628 6.333849 5.160282 5.033758 2.242574 19 O 5.936109 6.241934 4.264971 5.836451 1.403257 20 O 6.411666 6.811767 5.534053 5.097246 2.256977 21 C 6.684177 6.857333 5.304766 5.582489 2.287132 22 H 7.723871 7.928166 6.249902 6.617080 3.001038 23 H 6.593503 6.489232 5.229761 5.022699 2.984551 16 17 18 19 20 16 H 0.000000 17 C 2.242920 0.000000 18 H 2.899371 1.067508 0.000000 19 O 2.062503 2.257403 3.318490 0.000000 20 O 3.317878 1.401852 2.061713 2.330873 0.000000 21 C 3.256634 2.286474 3.256345 1.456653 1.456570 22 H 3.907359 3.000236 3.907004 2.082715 2.080927 23 H 3.883442 2.982881 3.881220 2.081857 2.080900 21 22 23 21 C 0.000000 22 H 1.097055 0.000000 23 H 1.097736 1.867812 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 1.151047 0.868512 1.008857 2 6 0 2.079855 1.448196 0.260804 3 6 0 1.760683 -1.361394 0.274790 4 6 0 0.911108 -0.571448 0.920404 5 1 0 0.540756 1.424356 1.714608 6 1 0 0.003933 -0.947520 1.392316 7 6 0 2.911286 0.667806 -0.712516 8 1 0 2.463054 0.780542 -1.723132 9 1 0 3.928599 1.098630 -0.781630 10 6 0 3.009907 -0.825735 -0.358848 11 1 0 3.261170 -1.403124 -1.269667 12 1 0 3.852265 -0.987764 0.347940 13 1 0 1.614678 -2.433983 0.198886 14 1 0 2.271292 2.515935 0.295611 15 6 0 -1.838966 -0.984637 -0.783392 16 1 0 -1.441442 -1.934420 -1.064337 17 6 0 -1.945443 0.234443 -1.333979 18 1 0 -1.670201 0.699443 -2.254626 19 8 0 -2.387611 -0.993141 0.508137 20 8 0 -2.574755 1.122986 -0.451004 21 6 0 -2.858278 0.362458 0.758461 22 1 0 -3.945741 0.332142 0.900004 23 1 0 -2.266628 0.787793 1.579476 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0761734 0.5729813 0.5396433 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 349.5533092340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\PM6product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000107 -0.000896 0.000059 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.570190025692E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9985 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 -0.015337231 -0.008339768 0.009978905 2 6 0.014267311 0.012355128 -0.006681554 3 6 0.011346302 -0.009863278 -0.009424188 4 6 -0.014291995 0.005136770 0.009454728 5 1 -0.001525792 0.000452680 0.000732928 6 1 -0.001076945 -0.000374812 0.000430225 7 6 0.002247271 0.000988484 -0.002257602 8 1 -0.000103200 0.000437233 -0.000180735 9 1 0.000335102 0.000180391 -0.000089363 10 6 0.002552284 -0.000947440 -0.001514722 11 1 0.000139905 -0.000241300 0.000103240 12 1 0.000323273 -0.000124250 0.000130908 13 1 0.000390461 -0.001487978 -0.000770047 14 1 0.000836933 0.001770472 0.000006324 15 6 0.001024052 -0.003958452 -0.000176229 16 1 0.000209740 -0.000385763 -0.000625095 17 6 0.000608558 0.003749532 -0.001696560 18 1 0.000105822 0.000149593 -0.000694064 19 8 -0.000231718 -0.001291917 0.001148563 20 8 -0.000651601 0.001396925 0.000300440 21 6 -0.000773244 0.000536910 0.001323723 22 1 -0.000201809 -0.000109951 0.000179711 23 1 -0.000193480 -0.000029212 0.000320466 ------------------------------------------------------------------- Cartesian Forces: Max 0.015337231 RMS 0.004687956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022259320 RMS 0.002679165 Search for a local minimum. Step number 91 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 66 68 91 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 -1 1 1 1 -1 1 1 1 1 1 0 1 0 1 0 -1 ITU= 1 -1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 0 -1 1 0 0 -1 -1 1 1 1 1 1 ITU= 1 0 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00864779 RMS(Int)= 0.00001888 Iteration 2 RMS(Cart)= 0.00001935 RMS(Int)= 0.00000925 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50579 0.02226 0.00000 0.05000 0.05002 2.55581 R2 2.76371 0.00351 0.00000 0.00788 0.00792 2.77162 R3 2.05234 0.00105 0.00000 0.00237 0.00237 2.05470 R4 2.83310 0.00381 0.00000 0.00856 0.00855 2.84165 R5 2.05096 0.00182 0.00000 0.00408 0.00408 2.05504 R6 2.50886 0.01985 0.00000 0.04459 0.04460 2.55346 R7 2.83395 0.00364 0.00000 0.00817 0.00815 2.84210 R8 2.05062 0.00160 0.00000 0.00359 0.00359 2.05421 R9 2.05893 0.00044 0.00000 0.00099 0.00099 2.05992 R10 5.44585 -0.00058 0.00000 -0.00131 -0.00131 5.44454 R11 5.41194 -0.00022 0.00000 -0.00050 -0.00050 5.41144 R12 2.10003 0.00046 0.00000 0.00104 0.00104 2.10107 R13 2.09181 0.00037 0.00000 0.00083 0.00083 2.09264 R14 2.90642 0.00427 0.00000 0.00959 0.00956 2.91598 R15 7.87652 0.00072 0.00000 0.00161 0.00161 7.87813 R16 2.09248 -0.00037 0.00000 -0.00083 -0.00083 2.09165 R17 2.10038 0.00035 0.00000 0.00078 0.00078 2.10116 R18 8.95160 0.00059 0.00000 0.00132 0.00133 8.95292 R19 2.01683 0.00099 0.00000 0.00223 0.00223 2.01906 R20 2.53578 0.00417 0.00000 0.00937 0.00937 2.54515 R21 2.65177 0.00241 0.00000 0.00541 0.00542 2.65719 R22 2.01730 0.00098 0.00000 0.00220 0.00220 2.01950 R23 2.64912 0.00202 0.00000 0.00454 0.00454 2.65365 R24 2.75267 0.00213 0.00000 0.00479 0.00479 2.75746 R25 2.75252 0.00201 0.00000 0.00452 0.00452 2.75704 R26 2.07313 0.00021 0.00000 0.00048 0.00048 2.07361 R27 2.07442 -0.00021 0.00000 -0.00048 -0.00047 2.07395 A1 2.10741 -0.00211 0.00000 -0.00474 -0.00470 2.10271 A2 2.13704 0.00178 0.00000 0.00400 0.00397 2.14101 A3 2.03871 0.00033 0.00000 0.00074 0.00073 2.03945 A4 2.12604 -0.00030 0.00000 -0.00068 -0.00068 2.12536 A5 2.13594 0.00090 0.00000 0.00201 0.00201 2.13796 A6 2.02095 -0.00060 0.00000 -0.00134 -0.00134 2.01961 A7 2.12468 0.00029 0.00000 0.00066 0.00065 2.12533 A8 2.13653 0.00050 0.00000 0.00113 0.00113 2.13766 A9 2.02148 -0.00078 0.00000 -0.00175 -0.00175 2.01973 A10 2.10628 -0.00162 0.00000 -0.00364 -0.00360 2.10268 A11 2.03785 0.00040 0.00000 0.00090 0.00090 2.03874 A12 2.13893 0.00121 0.00000 0.00272 0.00269 2.14162 A13 1.98657 -0.00115 0.00000 -0.00259 -0.00258 1.98399 A14 2.07064 -0.00116 0.00000 -0.00260 -0.00259 2.06805 A15 1.89011 -0.00075 0.00000 -0.00169 -0.00169 1.88842 A16 1.92583 -0.00082 0.00000 -0.00184 -0.00183 1.92400 A17 1.97333 0.00193 0.00000 0.00433 0.00430 1.97763 A18 1.84879 0.00045 0.00000 0.00102 0.00101 1.84980 A19 1.91081 -0.00055 0.00000 -0.00123 -0.00121 1.90959 A20 1.91068 -0.00036 0.00000 -0.00081 -0.00080 1.90987 A21 2.11060 0.00001 0.00000 0.00002 0.00002 2.11061 A22 1.97208 0.00194 0.00000 0.00436 0.00433 1.97641 A23 1.92871 -0.00137 0.00000 -0.00307 -0.00305 1.92566 A24 1.88658 -0.00023 0.00000 -0.00053 -0.00052 1.88606 A25 1.90897 -0.00025 0.00000 -0.00055 -0.00054 1.90843 A26 1.91387 -0.00046 0.00000 -0.00103 -0.00103 1.91285 A27 1.84947 0.00026 0.00000 0.00058 0.00057 1.85004 A28 1.36695 0.00012 0.00000 0.00028 0.00028 1.36722 A29 2.38917 -0.00065 0.00000 -0.00145 -0.00145 2.38771 A30 1.96331 0.00119 0.00000 0.00267 0.00267 1.96598 A31 1.93063 -0.00054 0.00000 -0.00121 -0.00121 1.92943 A32 1.85601 0.00103 0.00000 0.00231 0.00232 1.85833 A33 2.38785 -0.00049 0.00000 -0.00110 -0.00110 2.38676 A34 1.93159 -0.00057 0.00000 -0.00128 -0.00128 1.93030 A35 1.96369 0.00106 0.00000 0.00239 0.00239 1.96608 A36 1.72560 0.00130 0.00000 0.00291 0.00291 1.72851 A37 1.85340 0.00055 0.00000 0.00123 0.00124 1.85464 A38 1.85401 0.00077 0.00000 0.00172 0.00172 1.85573 A39 1.85493 -0.00020 0.00000 -0.00045 -0.00045 1.85447 A40 1.89309 0.00018 0.00000 0.00040 0.00040 1.89349 A41 1.89122 0.00018 0.00000 0.00039 0.00040 1.89161 A42 1.89074 0.00014 0.00000 0.00030 0.00030 1.89104 A43 1.89000 0.00012 0.00000 0.00028 0.00028 1.89028 A44 2.03585 -0.00040 0.00000 -0.00091 -0.00091 2.03494 A45 0.88222 0.00119 0.00000 0.00267 0.00267 0.88489 A46 2.27275 -0.00070 0.00000 -0.00157 -0.00157 2.27118 A47 1.71495 -0.00128 0.00000 -0.00287 -0.00287 1.71208 D1 0.01129 -0.00011 0.00000 -0.00025 -0.00024 0.01105 D2 3.12743 -0.00021 0.00000 -0.00047 -0.00047 3.12696 D3 -3.13791 0.00008 0.00000 0.00018 0.00019 -3.13773 D4 -0.02177 -0.00002 0.00000 -0.00005 -0.00004 -0.02182 D5 0.20732 -0.00039 0.00000 -0.00089 -0.00088 0.20643 D6 -2.91784 0.00009 0.00000 0.00020 0.00021 -2.91764 D7 -2.92708 -0.00058 0.00000 -0.00130 -0.00130 -2.92838 D8 0.23095 -0.00009 0.00000 -0.00021 -0.00021 0.23074 D9 2.33785 -0.00009 0.00000 -0.00019 -0.00020 2.33764 D10 -0.81108 0.00009 0.00000 0.00019 0.00019 -0.81089 D11 1.70678 -0.00004 0.00000 -0.00009 -0.00010 1.70668 D12 -2.56019 -0.00037 0.00000 -0.00083 -0.00083 -2.56102 D13 -0.41385 -0.00007 0.00000 -0.00016 -0.00017 -0.41401 D14 -1.41094 0.00003 0.00000 0.00007 0.00007 -1.41087 D15 0.60527 -0.00030 0.00000 -0.00067 -0.00066 0.60461 D16 2.75162 0.00000 0.00000 0.00001 0.00001 2.75162 D17 0.02609 -0.00053 0.00000 -0.00119 -0.00119 0.02491 D18 -3.13291 -0.00105 0.00000 -0.00237 -0.00237 -3.13527 D19 3.13245 0.00000 0.00000 0.00000 0.00001 3.13246 D20 -0.02655 -0.00052 0.00000 -0.00117 -0.00117 -0.02772 D21 -0.42750 0.00017 0.00000 0.00038 0.00038 -0.42712 D22 -2.57288 0.00011 0.00000 0.00025 0.00026 -2.57262 D23 1.69373 0.00068 0.00000 0.00152 0.00152 1.69524 D24 2.74713 -0.00035 0.00000 -0.00079 -0.00079 2.74635 D25 0.60176 -0.00041 0.00000 -0.00092 -0.00091 0.60085 D26 -1.41482 0.00016 0.00000 0.00035 0.00034 -1.41448 D27 0.50385 0.00026 0.00000 0.00059 0.00059 0.50444 D28 -2.62097 0.00079 0.00000 0.00177 0.00177 -2.61920 D29 0.69737 0.00007 0.00000 0.00015 0.00015 0.69753 D30 -0.40412 -0.00010 0.00000 -0.00022 -0.00021 -0.40434 D31 -0.59165 -0.00027 0.00000 -0.00060 -0.00060 -0.59225 D32 1.79098 -0.00073 0.00000 -0.00164 -0.00164 1.78934 D33 -0.70863 -0.00153 0.00000 -0.00344 -0.00342 -0.71205 D34 -2.77450 -0.00044 0.00000 -0.00098 -0.00098 -2.77548 D35 1.45008 0.00002 0.00000 0.00004 0.00003 1.45011 D36 0.59089 0.00062 0.00000 0.00138 0.00137 0.59226 D37 2.74719 0.00003 0.00000 0.00007 0.00006 2.74726 D38 -1.51486 -0.00006 0.00000 -0.00013 -0.00013 -1.51499 D39 -1.51803 0.00068 0.00000 0.00152 0.00152 -1.51651 D40 0.63827 0.00009 0.00000 0.00021 0.00021 0.63848 D41 2.65940 0.00001 0.00000 0.00001 0.00002 2.65942 D42 2.74561 0.00064 0.00000 0.00144 0.00144 2.74705 D43 -1.38127 0.00006 0.00000 0.00013 0.00013 -1.38114 D44 0.63986 -0.00003 0.00000 -0.00007 -0.00007 0.63979 D45 -0.32296 -0.00044 0.00000 -0.00098 -0.00097 -0.32393 D46 0.47803 0.00106 0.00000 0.00237 0.00235 0.48038 D47 -1.70367 -0.00030 0.00000 -0.00067 -0.00066 -1.70433 D48 2.51771 0.00023 0.00000 0.00051 0.00050 2.51822 D49 0.71735 -0.00005 0.00000 -0.00011 -0.00012 0.71723 D50 1.18576 -0.00117 0.00000 -0.00264 -0.00264 1.18313 D51 -1.94137 -0.00164 0.00000 -0.00369 -0.00369 -1.94506 D52 -0.00117 -0.00001 0.00000 -0.00001 -0.00001 -0.00118 D53 -3.12988 -0.00054 0.00000 -0.00122 -0.00121 -3.13110 D54 3.12615 0.00047 0.00000 0.00105 0.00105 3.12720 D55 -0.00256 -0.00007 0.00000 -0.00015 -0.00015 -0.00271 D56 3.12101 0.00059 0.00000 0.00132 0.00132 3.12233 D57 -0.01003 0.00025 0.00000 0.00056 0.00056 -0.00947 D58 -1.23040 0.00106 0.00000 0.00239 0.00239 -1.22801 D59 1.89815 0.00160 0.00000 0.00359 0.00359 1.90174 D60 0.01403 -0.00014 0.00000 -0.00032 -0.00032 0.01371 D61 -3.11802 -0.00053 0.00000 -0.00119 -0.00119 -3.11921 D62 0.01804 -0.00032 0.00000 -0.00073 -0.00073 0.01731 D63 2.04773 -0.00018 0.00000 -0.00041 -0.00042 2.04732 D64 -2.00987 -0.00045 0.00000 -0.00101 -0.00102 -2.01089 D65 -0.01949 0.00028 0.00000 0.00064 0.00064 -0.01885 D66 -2.05076 0.00011 0.00000 0.00026 0.00026 -2.05050 D67 2.00924 0.00044 0.00000 0.00100 0.00100 2.01024 D68 1.13714 0.00018 0.00000 0.00041 0.00041 1.13755 D69 0.36749 -0.00067 0.00000 -0.00150 -0.00150 0.36598 D70 -0.86793 0.00026 0.00000 0.00059 0.00059 -0.86734 D71 -1.63758 -0.00059 0.00000 -0.00132 -0.00132 -1.63891 D72 -3.00493 0.00027 0.00000 0.00060 0.00061 -3.00433 D73 2.50860 -0.00058 0.00000 -0.00130 -0.00131 2.50729 Item Value Threshold Converged? Maximum Force 0.022259 0.000450 NO RMS Force 0.002679 0.000300 NO Maximum Displacement 0.027979 0.001800 NO RMS Displacement 0.008647 0.001200 NO Predicted change in Energy=-1.016562D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995346 0.636027 1.277928 2 6 0 1.989838 1.378922 0.741005 3 6 0 1.737735 -1.390125 0.124346 4 6 0 0.799094 -0.756518 0.861453 5 1 0 0.313881 1.024078 2.031085 6 1 0 -0.134919 -1.232236 1.160698 7 6 0 2.918020 0.823110 -0.303395 8 1 0 2.551167 1.146987 -1.301750 9 1 0 3.927851 1.263670 -0.191908 10 6 0 3.022999 -0.716024 -0.270141 11 1 0 3.361586 -1.081872 -1.258394 12 1 0 3.808806 -1.020661 0.455112 13 1 0 1.629760 -2.423626 -0.194829 14 1 0 2.156671 2.417811 1.015771 15 6 0 -1.773393 -0.810439 -1.129844 16 1 0 -1.328310 -1.674812 -1.572933 17 6 0 -1.863996 0.502758 -1.414931 18 1 0 -1.522464 1.156845 -2.187968 19 8 0 -2.432493 -1.099871 0.078046 20 8 0 -2.591401 1.175319 -0.419706 21 6 0 -2.959532 0.168712 0.570136 22 1 0 -4.054256 0.101224 0.603509 23 1 0 -2.453279 0.411305 1.513179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352477 0.000000 3 C 2.446872 2.848060 0.000000 4 C 1.466679 2.447955 1.351233 0.000000 5 H 1.087301 2.144541 3.389895 2.184947 0.000000 6 H 2.186698 3.392475 2.146109 1.090062 2.459664 7 C 2.496448 1.503735 2.544492 2.888242 3.503102 8 H 3.055551 2.131134 3.021978 3.372319 4.016011 9 H 3.339751 2.153950 3.455322 3.870381 4.249692 10 C 2.887202 2.545317 1.503973 2.495576 3.957641 11 H 3.870813 3.454677 2.154966 3.341552 4.954210 12 H 3.367075 3.024628 2.129612 3.048483 4.345014 13 H 3.454413 3.932533 1.087040 2.141258 4.309628 14 H 2.142931 1.087483 3.933258 3.455892 2.523733 15 C 3.944053 4.738702 3.773201 3.253592 4.208758 16 H 4.343589 5.068502 3.516025 3.360856 4.792676 17 C 3.930024 4.501973 4.350269 3.722868 4.109738 18 H 4.315444 4.578697 4.739488 4.283638 4.603281 19 O 4.025312 5.112821 4.180572 3.342869 3.983477 20 O 4.004692 4.730377 5.061513 4.107167 3.803935 21 C 4.044802 5.098047 4.969207 3.881777 3.685276 22 H 5.122435 6.179199 6.000072 4.935308 4.687244 23 H 3.463938 4.612357 4.768501 3.516602 2.881127 6 7 8 9 10 6 H 0.000000 7 C 3.960865 0.000000 8 H 4.351943 1.111841 0.000000 9 H 4.956328 1.107376 1.772180 0.000000 10 C 3.505171 1.543068 2.181204 2.178088 0.000000 11 H 4.254428 2.176632 2.372018 2.638108 1.106855 12 H 4.011929 2.183649 3.060542 2.377178 1.111885 13 H 2.524075 3.494666 3.850134 4.344811 2.205151 14 H 4.312219 2.205204 2.672363 2.434668 3.496429 15 C 2.847647 5.035957 4.750041 6.138879 4.873744 16 H 3.015427 5.087500 4.804834 6.178117 4.642244 17 C 3.554402 4.919940 4.463351 5.968271 5.165142 18 H 4.341262 4.835379 4.168926 5.805308 5.277019 19 O 2.543325 5.698363 5.638179 6.790668 5.480051 20 O 3.785275 5.521893 5.217740 6.523829 5.926301 21 C 3.207781 5.978036 5.901592 7.015390 6.105695 22 H 4.177293 7.067972 6.953793 8.105430 7.177652 23 H 2.863611 5.685102 5.788742 6.659780 5.868622 11 12 13 14 15 11 H 0.000000 12 H 1.771964 0.000000 13 H 2.435301 2.671885 0.000000 14 H 4.344125 3.855772 5.018236 0.000000 15 C 5.143754 5.806653 3.880474 5.520025 0.000000 16 H 4.737682 5.561550 3.348144 5.966242 1.068442 17 C 5.462807 6.164296 4.717913 5.073609 1.346837 18 H 5.452513 6.336390 5.169999 5.038850 2.247843 19 O 5.946237 6.253180 4.281201 5.857801 1.406123 20 O 6.421554 6.822777 5.551682 5.113568 2.262005 21 C 6.698061 6.873008 5.326067 5.606476 2.292509 22 H 7.736996 7.944078 6.270586 6.641698 3.006323 23 H 6.612401 6.510280 5.255981 5.052240 2.990063 16 17 18 19 20 16 H 0.000000 17 C 2.248051 0.000000 18 H 2.904177 1.068673 0.000000 19 O 2.067731 2.262871 3.325017 0.000000 20 O 3.323940 1.404253 2.066329 2.334416 0.000000 21 C 3.263773 2.291785 3.263236 1.459187 1.458961 22 H 3.914331 3.005423 3.913649 2.085391 2.083409 23 H 3.891212 2.988218 3.888539 2.084153 2.082989 21 22 23 21 C 0.000000 22 H 1.097309 0.000000 23 H 1.097485 1.867291 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 1.137178 0.871658 1.022276 2 6 0 2.087586 1.458388 0.259606 3 6 0 1.766065 -1.371430 0.273784 4 6 0 0.897276 -0.572419 0.931521 5 1 0 0.524380 1.427947 1.727433 6 1 0 -0.011206 -0.950350 1.400631 7 6 0 2.920490 0.670104 -0.713070 8 1 0 2.472697 0.782597 -1.724513 9 1 0 3.939005 1.099400 -0.781008 10 6 0 3.017787 -0.828659 -0.359089 11 1 0 3.269214 -1.404971 -1.270010 12 1 0 3.860067 -0.990858 0.348403 13 1 0 1.624708 -2.446250 0.193558 14 1 0 2.283872 2.527558 0.290675 15 6 0 -1.834626 -0.986506 -0.786359 16 1 0 -1.434280 -1.936120 -1.068360 17 6 0 -1.940369 0.237543 -1.338166 18 1 0 -1.661112 0.703214 -2.258616 19 8 0 -2.391153 -0.995522 0.504910 20 8 0 -2.576610 1.124447 -0.454692 21 6 0 -2.866361 0.361342 0.754557 22 1 0 -3.954766 0.329392 0.890362 23 1 0 -2.280622 0.786912 1.579344 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0595452 0.5711244 0.5377491