Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 916. 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 19-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=H:\y3com\exercise (2)\endo_Product_optmin_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.15504 1.61499 0. C -0.03146 0.9833 -1.37075 C 1.2849 1.51242 -2.00607 C 1.2849 3.05894 -2.00606 C -0.03146 3.58805 -1.37074 C -0.15504 2.95636 0. H -0.23318 0.97609 0.86498 H -0.04844 -0.12276 -1.32509 H 2.14626 1.12982 -1.43032 H 2.14625 3.44154 -1.43031 H -0.04845 4.69411 -1.32507 H -0.23318 3.59525 0.86498 H 1.4012 3.45108 -3.03015 H 1.40119 1.12029 -3.03015 C -1.18307 3.06502 -2.27232 C -1.18307 1.50634 -2.27232 C -3.08077 2.28568 -1.13462 H -1.16018 3.51944 -3.28052 H -1.16019 1.05192 -3.28052 H -4.1437 2.28568 -1.41105 H -2.86229 2.28568 -0.05743 O -2.47785 3.43775 -1.753 O -2.47784 1.13361 -1.753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 estimate D2E/DX2 ! ! R2 R(1,6) 1.3414 estimate D2E/DX2 ! ! R3 R(1,7) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5545 estimate D2E/DX2 ! ! R5 R(2,8) 1.1071 estimate D2E/DX2 ! ! R6 R(2,16) 1.5533 estimate D2E/DX2 ! ! R7 R(3,4) 1.5465 estimate D2E/DX2 ! ! R8 R(3,9) 1.1044 estimate D2E/DX2 ! ! R9 R(3,14) 1.1027 estimate D2E/DX2 ! ! R10 R(4,5) 1.5545 estimate D2E/DX2 ! ! R11 R(4,10) 1.1044 estimate D2E/DX2 ! ! R12 R(4,13) 1.1027 estimate D2E/DX2 ! ! R13 R(5,6) 1.5143 estimate D2E/DX2 ! ! R14 R(5,11) 1.1071 estimate D2E/DX2 ! ! R15 R(5,15) 1.5533 estimate D2E/DX2 ! ! R16 R(6,12) 1.0782 estimate D2E/DX2 ! ! R17 R(15,16) 1.5587 estimate D2E/DX2 ! ! R18 R(15,18) 1.1061 estimate D2E/DX2 ! ! R19 R(15,22) 1.444 estimate D2E/DX2 ! ! R20 R(16,19) 1.1061 estimate D2E/DX2 ! ! R21 R(16,23) 1.444 estimate D2E/DX2 ! ! R22 R(17,20) 1.0983 estimate D2E/DX2 ! ! R23 R(17,21) 1.0991 estimate D2E/DX2 ! ! R24 R(17,22) 1.4399 estimate D2E/DX2 ! ! R25 R(17,23) 1.4399 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.6539 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.0068 estimate D2E/DX2 ! ! A3 A(6,1,7) 126.3393 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.2816 estimate D2E/DX2 ! ! A5 A(1,2,8) 112.2189 estimate D2E/DX2 ! ! A6 A(1,2,16) 108.9312 estimate D2E/DX2 ! ! A7 A(3,2,8) 111.7092 estimate D2E/DX2 ! ! A8 A(3,2,16) 106.0216 estimate D2E/DX2 ! ! A9 A(8,2,16) 110.4248 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.9 estimate D2E/DX2 ! ! A11 A(2,3,9) 109.2362 estimate D2E/DX2 ! ! A12 A(2,3,14) 110.3541 estimate D2E/DX2 ! ! A13 A(4,3,9) 110.268 estimate D2E/DX2 ! ! A14 A(4,3,14) 110.8301 estimate D2E/DX2 ! ! A15 A(9,3,14) 106.1817 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.9 estimate D2E/DX2 ! ! A17 A(3,4,10) 110.2681 estimate D2E/DX2 ! ! A18 A(3,4,13) 110.8302 estimate D2E/DX2 ! ! A19 A(5,4,10) 109.2361 estimate D2E/DX2 ! ! A20 A(5,4,13) 110.354 estimate D2E/DX2 ! ! A21 A(10,4,13) 106.1817 estimate D2E/DX2 ! ! A22 A(4,5,6) 107.2815 estimate D2E/DX2 ! ! A23 A(4,5,11) 111.7093 estimate D2E/DX2 ! ! A24 A(4,5,15) 106.0215 estimate D2E/DX2 ! ! A25 A(6,5,11) 112.2189 estimate D2E/DX2 ! ! A26 A(6,5,15) 108.9313 estimate D2E/DX2 ! ! A27 A(11,5,15) 110.4248 estimate D2E/DX2 ! ! A28 A(1,6,5) 114.6539 estimate D2E/DX2 ! ! A29 A(1,6,12) 126.3394 estimate D2E/DX2 ! ! A30 A(5,6,12) 119.0067 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.6781 estimate D2E/DX2 ! ! A32 A(5,15,18) 112.0476 estimate D2E/DX2 ! ! A33 A(5,15,22) 111.6623 estimate D2E/DX2 ! ! A34 A(16,15,18) 114.2568 estimate D2E/DX2 ! ! A35 A(16,15,22) 104.9591 estimate D2E/DX2 ! ! A36 A(18,15,22) 103.9052 estimate D2E/DX2 ! ! A37 A(2,16,15) 109.6781 estimate D2E/DX2 ! ! A38 A(2,16,19) 112.0476 estimate D2E/DX2 ! ! A39 A(2,16,23) 111.6623 estimate D2E/DX2 ! ! A40 A(15,16,19) 114.2568 estimate D2E/DX2 ! ! A41 A(15,16,23) 104.9591 estimate D2E/DX2 ! ! A42 A(19,16,23) 103.9052 estimate D2E/DX2 ! ! A43 A(20,17,21) 116.0432 estimate D2E/DX2 ! ! A44 A(20,17,22) 107.2874 estimate D2E/DX2 ! ! A45 A(20,17,23) 107.2874 estimate D2E/DX2 ! ! A46 A(21,17,22) 109.7349 estimate D2E/DX2 ! ! A47 A(21,17,23) 109.7348 estimate D2E/DX2 ! ! A48 A(22,17,23) 106.285 estimate D2E/DX2 ! ! A49 A(15,22,17) 108.8684 estimate D2E/DX2 ! ! A50 A(16,23,17) 108.8684 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 57.6548 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.2837 estimate D2E/DX2 ! ! D3 D(6,1,2,16) -56.6935 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -122.3548 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 0.7067 estimate D2E/DX2 ! ! D6 D(7,1,2,16) 123.2969 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0001 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 179.9894 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -179.9895 estimate D2E/DX2 ! ! D10 D(7,1,6,12) -0.0001 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -54.7447 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 66.3539 estimate D2E/DX2 ! ! D13 D(1,2,3,14) -177.2692 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -178.12 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -57.0215 estimate D2E/DX2 ! ! D16 D(8,2,3,14) 59.3554 estimate D2E/DX2 ! ! D17 D(16,2,3,4) 61.5404 estimate D2E/DX2 ! ! D18 D(16,2,3,9) -177.361 estimate D2E/DX2 ! ! D19 D(16,2,3,14) -60.9841 estimate D2E/DX2 ! ! D20 D(1,2,16,15) 53.7721 estimate D2E/DX2 ! ! D21 D(1,2,16,19) -178.2349 estimate D2E/DX2 ! ! D22 D(1,2,16,23) -62.1414 estimate D2E/DX2 ! ! D23 D(3,2,16,15) -61.3935 estimate D2E/DX2 ! ! D24 D(3,2,16,19) 66.5996 estimate D2E/DX2 ! ! D25 D(3,2,16,23) -177.3069 estimate D2E/DX2 ! ! D26 D(8,2,16,15) 177.4355 estimate D2E/DX2 ! ! D27 D(8,2,16,19) -54.5715 estimate D2E/DX2 ! ! D28 D(8,2,16,23) 61.522 estimate D2E/DX2 ! ! D29 D(2,3,4,5) -0.0001 estimate D2E/DX2 ! ! D30 D(2,3,4,10) 120.4766 estimate D2E/DX2 ! ! D31 D(2,3,4,13) -122.2425 estimate D2E/DX2 ! ! D32 D(9,3,4,5) -120.4768 estimate D2E/DX2 ! ! D33 D(9,3,4,10) -0.0002 estimate D2E/DX2 ! ! D34 D(9,3,4,13) 117.2807 estimate D2E/DX2 ! ! D35 D(14,3,4,5) 122.2424 estimate D2E/DX2 ! ! D36 D(14,3,4,10) -117.281 estimate D2E/DX2 ! ! D37 D(14,3,4,13) -0.0001 estimate D2E/DX2 ! ! D38 D(3,4,5,6) 54.7448 estimate D2E/DX2 ! ! D39 D(3,4,5,11) 178.1201 estimate D2E/DX2 ! ! D40 D(3,4,5,15) -61.5403 estimate D2E/DX2 ! ! D41 D(10,4,5,6) -66.3538 estimate D2E/DX2 ! ! D42 D(10,4,5,11) 57.0216 estimate D2E/DX2 ! ! D43 D(10,4,5,15) 177.3611 estimate D2E/DX2 ! ! D44 D(13,4,5,6) 177.2694 estimate D2E/DX2 ! ! D45 D(13,4,5,11) -59.3553 estimate D2E/DX2 ! ! D46 D(13,4,5,15) 60.9843 estimate D2E/DX2 ! ! D47 D(4,5,6,1) -57.655 estimate D2E/DX2 ! ! D48 D(4,5,6,12) 122.3549 estimate D2E/DX2 ! ! D49 D(11,5,6,1) 179.2836 estimate D2E/DX2 ! ! D50 D(11,5,6,12) -0.7066 estimate D2E/DX2 ! ! D51 D(15,5,6,1) 56.6933 estimate D2E/DX2 ! ! D52 D(15,5,6,12) -123.2969 estimate D2E/DX2 ! ! D53 D(4,5,15,16) 61.3936 estimate D2E/DX2 ! ! D54 D(4,5,15,18) -66.5994 estimate D2E/DX2 ! ! D55 D(4,5,15,22) 177.3071 estimate D2E/DX2 ! ! D56 D(6,5,15,16) -53.7719 estimate D2E/DX2 ! ! D57 D(6,5,15,18) 178.2351 estimate D2E/DX2 ! ! D58 D(6,5,15,22) 62.1416 estimate D2E/DX2 ! ! D59 D(11,5,15,16) -177.4353 estimate D2E/DX2 ! ! D60 D(11,5,15,18) 54.5716 estimate D2E/DX2 ! ! D61 D(11,5,15,22) -61.5218 estimate D2E/DX2 ! ! D62 D(5,15,16,2) -0.0001 estimate D2E/DX2 ! ! D63 D(5,15,16,19) -126.7564 estimate D2E/DX2 ! ! D64 D(5,15,16,23) 120.088 estimate D2E/DX2 ! ! D65 D(18,15,16,2) 126.7561 estimate D2E/DX2 ! ! D66 D(18,15,16,19) -0.0001 estimate D2E/DX2 ! ! D67 D(18,15,16,23) -113.1557 estimate D2E/DX2 ! ! D68 D(22,15,16,2) -120.0883 estimate D2E/DX2 ! ! D69 D(22,15,16,19) 113.1554 estimate D2E/DX2 ! ! D70 D(22,15,16,23) -0.0002 estimate D2E/DX2 ! ! D71 D(5,15,22,17) -103.8978 estimate D2E/DX2 ! ! D72 D(16,15,22,17) 14.8632 estimate D2E/DX2 ! ! D73 D(18,15,22,17) 135.143 estimate D2E/DX2 ! ! D74 D(2,16,23,17) 103.898 estimate D2E/DX2 ! ! D75 D(15,16,23,17) -14.8629 estimate D2E/DX2 ! ! D76 D(19,16,23,17) -135.1427 estimate D2E/DX2 ! ! D77 D(20,17,22,15) -138.9317 estimate D2E/DX2 ! ! D78 D(21,17,22,15) 94.1869 estimate D2E/DX2 ! ! D79 D(23,17,22,15) -24.4027 estimate D2E/DX2 ! ! D80 D(20,17,23,16) 138.9316 estimate D2E/DX2 ! ! D81 D(21,17,23,16) -94.1871 estimate D2E/DX2 ! ! D82 D(22,17,23,16) 24.4026 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155039 1.614987 0.000000 2 6 0 -0.031463 0.983302 -1.370747 3 6 0 1.284897 1.512416 -2.006068 4 6 0 1.284897 3.058942 -2.006064 5 6 0 -0.031465 3.588052 -1.370741 6 6 0 -0.155039 2.956360 0.000003 7 1 0 -0.233178 0.976090 0.864976 8 1 0 -0.048445 -0.122761 -1.325085 9 1 0 2.146256 1.129820 -1.430317 10 1 0 2.146254 3.441536 -1.430309 11 1 0 -0.048449 4.694114 -1.325074 12 1 0 -0.233180 3.595254 0.864982 13 1 0 1.401195 3.451080 -3.030146 14 1 0 1.401194 1.120285 -3.030153 15 6 0 -1.183073 3.065016 -2.272316 16 6 0 -1.183073 1.506340 -2.272318 17 6 0 -3.080771 2.285677 -1.134622 18 1 0 -1.160184 3.519441 -3.280519 19 1 0 -1.160186 1.051918 -3.280522 20 1 0 -4.143696 2.285676 -1.411053 21 1 0 -2.862292 2.285677 -0.057434 22 8 0 -2.477846 3.437746 -1.753001 23 8 0 -2.477844 1.133608 -1.753000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514346 0.000000 3 C 2.471486 1.554477 0.000000 4 C 2.860544 2.538644 1.546526 0.000000 5 C 2.405657 2.604750 2.538644 1.554478 0.000000 6 C 1.341373 2.405657 2.860544 2.471486 1.514346 7 H 1.078183 2.244816 3.291670 3.858198 3.444048 8 H 2.187917 1.107135 2.217057 3.516357 3.711133 9 H 2.752663 2.183455 1.104449 2.189734 3.284650 10 H 3.267723 3.284648 2.189735 1.104449 2.183455 11 H 3.353834 3.711132 3.516357 2.217058 1.107135 12 H 2.162350 3.444048 3.858199 3.291670 2.244816 13 H 3.869740 3.300915 2.195604 1.102743 2.196566 14 H 3.442153 2.196565 1.102743 2.195603 3.300914 15 C 2.884936 2.544124 2.927854 2.482298 1.553256 16 C 2.496415 1.553256 2.482298 2.927856 2.544124 17 C 3.208909 3.324186 4.518452 4.518452 3.324184 18 H 3.924164 3.369457 3.410395 2.795481 2.219452 19 H 3.476952 2.219451 2.795482 3.410399 3.369458 20 H 4.283723 4.313730 5.515578 5.515578 4.313728 21 H 2.789685 3.381503 4.646965 4.646964 3.381499 22 O 3.433787 3.486431 4.234285 3.790220 2.480624 23 O 2.949603 2.480623 3.790219 4.234285 3.486429 6 7 8 9 10 6 C 0.000000 7 H 2.162349 0.000000 8 H 3.353835 2.457227 0.000000 9 H 3.267724 3.309639 2.529179 0.000000 10 H 2.752660 4.124131 4.187122 2.311716 0.000000 11 H 2.187917 4.319045 4.816875 4.187123 2.529179 12 H 1.078184 2.619164 4.319046 4.124134 3.309637 13 H 3.442153 4.895787 4.216756 2.915959 1.764846 14 H 3.869739 4.226582 2.560053 1.764847 2.915960 15 C 2.496416 3.886967 3.513766 3.941875 3.454730 16 C 2.884936 3.320554 2.199682 3.454731 3.941875 17 C 3.208909 3.717821 3.877093 5.361460 5.361458 18 H 3.476953 4.951071 4.280808 4.479518 3.789707 19 H 3.924164 4.248558 2.537631 3.789708 4.479521 20 H 4.283723 4.710358 4.751741 6.395301 6.395299 21 H 2.789683 3.078652 3.914747 5.320373 5.320369 22 O 2.949608 4.236990 4.331548 5.178124 4.635347 23 O 3.433783 3.452120 2.768312 4.635347 5.178122 11 12 13 14 15 11 H 0.000000 12 H 2.457227 0.000000 13 H 2.560053 4.226581 0.000000 14 H 4.216754 4.895787 2.330795 0.000000 15 C 2.199682 3.320555 2.720624 3.321857 0.000000 16 C 3.513765 3.886967 3.321861 2.720623 1.558676 17 C 3.877089 3.717820 5.003918 5.003917 2.345842 18 H 2.537632 4.248560 2.574495 3.518422 1.106119 19 H 4.280809 4.951071 3.518428 2.574495 2.251570 20 H 4.751738 4.710357 5.892830 5.892828 3.180320 21 H 3.914740 3.078648 5.326584 5.326585 2.886667 22 O 2.768312 3.452125 4.083900 4.695604 1.443971 23 O 4.331545 4.236986 4.695607 4.083899 2.382532 16 17 18 19 20 16 C 0.000000 17 C 2.345842 0.000000 18 H 2.251570 3.133002 0.000000 19 H 1.106119 3.133001 2.467523 0.000000 20 H 3.180319 1.098282 3.730740 3.730738 0.000000 21 H 2.886668 1.099121 3.848067 3.848067 1.863942 22 O 2.382532 1.439852 2.018965 3.124376 2.054081 23 O 1.443971 1.439853 3.124379 2.018965 2.054082 21 22 23 21 H 0.000000 22 O 2.085668 0.000000 23 O 2.085667 2.304138 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 0.600339 -0.670690 1.469706 2 6 0 0.723915 -1.302375 0.098959 3 6 0 2.040275 -0.773261 -0.536362 4 6 0 2.040275 0.773265 -0.536358 5 6 0 0.723913 1.302375 0.098965 6 6 0 0.600339 0.670683 1.469709 7 1 0 0.522200 -1.309587 2.334682 8 1 0 0.706933 -2.408438 0.144621 9 1 0 2.901634 -1.155857 0.039389 10 1 0 2.901632 1.155859 0.039397 11 1 0 0.706929 2.408437 0.144632 12 1 0 0.522198 1.309577 2.334688 13 1 0 2.156573 1.165403 -1.560440 14 1 0 2.156572 -1.165392 -1.560447 15 6 0 -0.427695 0.779339 -0.802610 16 6 0 -0.427695 -0.779337 -0.802612 17 6 0 -2.325393 0.000000 0.335084 18 1 0 -0.404806 1.233764 -1.810813 19 1 0 -0.404808 -1.233759 -1.810816 20 1 0 -3.388318 -0.000001 0.058653 21 1 0 -2.106914 0.000000 1.412272 22 8 0 -1.722468 1.152069 -0.283295 23 8 0 -1.722466 -1.152069 -0.283294 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270206 1.1691433 1.0616792 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.134476521902 -1.267420404309 2.777342020222 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.134476521902 -1.267420404309 2.777342020222 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.134476521902 -1.267420404309 2.777342020222 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.134476521902 -1.267420404309 2.777342020222 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.368001335078 -2.461132053318 0.187005592748 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.368001335078 -2.461132053318 0.187005592748 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.368001335078 -2.461132053318 0.187005592748 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.368001335078 -2.461132053318 0.187005592748 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.855561213477 -1.461251465694 -1.013577103723 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 3.855561213477 -1.461251465694 -1.013577103723 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 3.855561213477 -1.461251465694 -1.013577103723 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.855561213477 -1.461251465694 -1.013577103723 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.855561172888 1.461259131694 -1.013569544819 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.855561172888 1.461259131694 -1.013569544819 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.855561172888 1.461259131694 -1.013569544819 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.855561172888 1.461259131694 -1.013569544819 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.367997487263 2.461132091316 0.187016931105 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.367997487263 2.461132091316 0.187016931105 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.367997487263 2.461132091316 0.187016931105 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.367997487263 2.461132091316 0.187016931105 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.134476486697 1.267407207738 2.777347689401 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.134476486697 1.267407207738 2.777347689401 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.134476486697 1.267407207738 2.777347689401 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.134476486697 1.267407207738 2.777347689401 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.986815228372 -2.474760763482 4.411909771741 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.986815228372 -2.474760763482 4.411909771741 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 1.335910034919 -4.551288209481 0.273294267428 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 1.335910034919 -4.551288209481 0.273294267428 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 5.483293835614 -2.184253102624 0.074434607012 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 5.483293835614 -2.184253102624 0.074434607012 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 5.483289995490 2.184257034385 0.074449724821 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 5.483289995490 2.184257034385 0.074449724821 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.335902349593 4.551286356862 0.273315054415 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.335902349593 4.551286356862 0.273315054415 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.986811380179 2.474741893631 4.411921110098 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.986811380179 2.474741893631 4.411921110098 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 4.075332532398 2.202292561043 -2.948804062437 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 4.075332532398 2.202292561043 -2.948804062437 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 4.075330703845 -2.202271660856 -2.948817290519 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 4.075330703845 -2.202271660856 -2.948817290519 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -0.808226231450 1.472737263452 -1.516712907152 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -0.808226231450 1.472737263452 -1.516712907152 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -0.808226231450 1.472737263452 -1.516712907152 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -0.808226231450 1.472737263452 -1.516712907152 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -0.808226190542 -1.472733506450 -1.516716686604 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -0.808226190542 -1.472733506450 -1.516716686604 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -0.808226190542 -1.472733506450 -1.516716686604 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -0.808226190542 -1.472733506450 -1.516716686604 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.394355713920 -0.000000061031 0.633217175875 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -4.394355713920 -0.000000061031 0.633217175875 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -4.394355713920 -0.000000061031 0.633217175875 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.394355713920 -0.000000061031 0.633217175875 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -0.764972301921 2.331476061989 -3.421940463506 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -0.764972301921 2.331476061989 -3.421940463506 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.764976016612 -2.331466634607 -3.421946132684 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.764976016612 -2.331466634607 -3.421946132684 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -6.402992863718 -0.000001978654 0.110838291236 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -6.402992863718 -0.000001978654 0.110838291236 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -3.981490238134 -0.000000055297 2.668807489506 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -3.981490238134 -0.000000055297 2.668807489506 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.254992615487 2.177094850981 -0.535349780452 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.254992615487 2.177094850981 -0.535349780452 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.254992615487 2.177094850981 -0.535349780452 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.254992615487 2.177094850981 -0.535349780452 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.254988775562 -2.177094941394 -0.535347890726 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.254988775562 -2.177094941394 -0.535347890726 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.254988775562 -2.177094941394 -0.535347890726 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.254988775562 -2.177094941394 -0.535347890726 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.4226451336 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.88D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580888987 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14338 -19.14338 -10.27061 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19462 -10.19460 -10.18919 -10.18900 -10.18418 Alpha occ. eigenvalues -- -10.18334 -1.06230 -0.97505 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74902 -0.74085 -0.63564 -0.60871 -0.59304 Alpha occ. eigenvalues -- -0.59200 -0.52572 -0.49656 -0.49608 -0.47691 Alpha occ. eigenvalues -- -0.46108 -0.43035 -0.42452 -0.41246 -0.39982 Alpha occ. eigenvalues -- -0.38817 -0.38002 -0.37524 -0.34914 -0.34169 Alpha occ. eigenvalues -- -0.31705 -0.30649 -0.30443 -0.26332 -0.25404 Alpha occ. eigenvalues -- -0.23230 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09038 0.11845 0.12094 Alpha virt. eigenvalues -- 0.13803 0.13863 0.14090 0.15924 0.16034 Alpha virt. eigenvalues -- 0.16435 0.18111 0.18346 0.19330 0.20302 Alpha virt. eigenvalues -- 0.20977 0.22032 0.22514 0.23268 0.23916 Alpha virt. eigenvalues -- 0.25366 0.28709 0.30584 0.34319 0.40803 Alpha virt. eigenvalues -- 0.41239 0.48275 0.50696 0.52659 0.53343 Alpha virt. eigenvalues -- 0.53519 0.56057 0.56513 0.58068 0.59862 Alpha virt. eigenvalues -- 0.60458 0.61549 0.63635 0.64231 0.65560 Alpha virt. eigenvalues -- 0.68563 0.68665 0.70673 0.73099 0.74872 Alpha virt. eigenvalues -- 0.79250 0.80422 0.81911 0.82139 0.84075 Alpha virt. eigenvalues -- 0.84229 0.85030 0.85273 0.85969 0.86769 Alpha virt. eigenvalues -- 0.88534 0.89105 0.90076 0.91517 0.93340 Alpha virt. eigenvalues -- 0.94735 0.95284 0.97226 0.98342 1.01667 Alpha virt. eigenvalues -- 1.06259 1.10894 1.11577 1.14439 1.17301 Alpha virt. eigenvalues -- 1.19063 1.21362 1.26272 1.28298 1.30355 Alpha virt. eigenvalues -- 1.39413 1.39424 1.47812 1.48991 1.50925 Alpha virt. eigenvalues -- 1.58538 1.62198 1.64342 1.68478 1.70443 Alpha virt. eigenvalues -- 1.70814 1.71074 1.74901 1.75290 1.76033 Alpha virt. eigenvalues -- 1.80425 1.82724 1.83031 1.86331 1.86757 Alpha virt. eigenvalues -- 1.92184 1.95441 1.96255 1.96589 1.98467 Alpha virt. eigenvalues -- 2.02646 2.03323 2.05964 2.06126 2.10109 Alpha virt. eigenvalues -- 2.10351 2.13538 2.20953 2.22000 2.22766 Alpha virt. eigenvalues -- 2.24046 2.27075 2.29015 2.30067 2.36065 Alpha virt. eigenvalues -- 2.39367 2.40477 2.43591 2.43876 2.46803 Alpha virt. eigenvalues -- 2.47789 2.54228 2.59418 2.61450 2.65746 Alpha virt. eigenvalues -- 2.66308 2.69378 2.69575 2.70090 2.74811 Alpha virt. eigenvalues -- 2.77599 2.84217 2.86886 2.89216 2.92713 Alpha virt. eigenvalues -- 2.97418 3.13482 4.00082 4.17353 4.18051 Alpha virt. eigenvalues -- 4.26864 4.30015 4.42966 4.43201 4.56437 Alpha virt. eigenvalues -- 4.56631 4.71909 4.98237 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14338 -19.14338 -10.27061 -10.23983 -10.23965 1 1 C 1S -0.00001 -0.00001 -0.00006 -0.00012 -0.00021 2 2S -0.00001 -0.00006 -0.00013 -0.00027 -0.00058 3 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00004 4 2PY 0.00001 -0.00004 -0.00004 -0.00007 0.00006 5 2PZ 0.00002 0.00000 0.00002 0.00016 0.00024 6 3S 0.00017 0.00024 0.00100 -0.00005 0.00293 7 3PX -0.00003 -0.00003 -0.00004 0.00002 -0.00005 8 3PY 0.00007 0.00007 -0.00010 0.00043 0.00226 9 3PZ -0.00004 -0.00019 -0.00053 -0.00039 -0.00102 10 4XX -0.00004 -0.00001 -0.00011 -0.00009 -0.00016 11 4YY -0.00004 0.00000 -0.00005 -0.00009 -0.00020 12 4ZZ -0.00003 0.00000 -0.00002 -0.00008 -0.00015 13 4XY -0.00002 0.00000 0.00001 -0.00006 -0.00009 14 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 15 4YZ 0.00000 0.00001 0.00003 0.00003 -0.00008 16 2 C 1S -0.00001 0.00001 0.00005 0.00134 0.00132 17 2S -0.00006 0.00007 0.00020 -0.00024 -0.00047 18 2PX 0.00005 -0.00005 0.00003 0.00007 -0.00021 19 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 20 2PZ -0.00002 0.00001 0.00000 -0.00001 -0.00030 21 3S -0.00014 -0.00003 -0.00135 0.00343 0.00608 22 3PX -0.00022 0.00033 0.00021 -0.00181 -0.00276 23 3PY 0.00002 -0.00016 -0.00075 0.00048 0.00163 24 3PZ 0.00008 -0.00025 -0.00046 -0.00055 -0.00020 25 4XX -0.00002 -0.00001 0.00001 -0.00021 -0.00012 26 4YY -0.00003 0.00001 0.00002 -0.00012 -0.00021 27 4ZZ -0.00001 0.00002 0.00004 -0.00025 -0.00026 28 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00008 29 4XZ 0.00002 0.00000 0.00003 -0.00006 -0.00006 30 4YZ 0.00000 -0.00001 -0.00003 0.00003 0.00002 31 3 C 1S -0.00002 0.00002 -0.00001 -0.00007 -0.00007 32 2S -0.00011 0.00010 -0.00005 -0.00016 -0.00019 33 2PX 0.00003 -0.00003 -0.00001 0.00010 0.00014 34 2PY 0.00001 0.00002 -0.00002 -0.00002 0.00004 35 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00002 36 3S 0.00065 -0.00049 0.00020 0.00045 0.00042 37 3PX -0.00043 0.00026 -0.00024 -0.00040 -0.00083 38 3PY 0.00008 0.00007 0.00011 -0.00009 -0.00040 39 3PZ -0.00012 0.00002 -0.00002 -0.00040 -0.00080 40 4XX -0.00001 0.00002 0.00003 0.00001 0.00000 41 4YY -0.00003 0.00004 -0.00002 -0.00005 -0.00008 42 4ZZ -0.00003 0.00005 -0.00001 -0.00005 -0.00008 43 4XY 0.00000 -0.00002 -0.00001 0.00002 -0.00003 44 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00005 45 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 46 4 C 1S 0.00002 0.00002 -0.00001 -0.00007 0.00007 47 2S 0.00011 0.00009 -0.00005 -0.00016 0.00019 48 2PX -0.00003 -0.00003 -0.00001 0.00010 -0.00014 49 2PY 0.00001 -0.00002 0.00002 0.00002 0.00004 50 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00002 51 3S -0.00067 -0.00047 0.00020 0.00045 -0.00042 52 3PX 0.00044 0.00025 -0.00024 -0.00040 0.00083 53 3PY 0.00008 -0.00007 -0.00011 0.00009 -0.00040 54 3PZ 0.00012 0.00002 -0.00002 -0.00040 0.00080 55 4XX 0.00001 0.00002 0.00003 0.00001 0.00000 56 4YY 0.00003 0.00004 -0.00002 -0.00005 0.00008 57 4ZZ 0.00003 0.00005 -0.00001 -0.00005 0.00008 58 4XY 0.00000 0.00002 0.00001 -0.00002 -0.00003 59 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00005 60 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 61 5 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00132 62 2S 0.00006 0.00007 0.00020 -0.00024 0.00047 63 2PX -0.00005 -0.00005 0.00003 0.00007 0.00021 64 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 65 2PZ 0.00002 0.00001 0.00000 -0.00001 0.00030 66 3S 0.00014 -0.00004 -0.00135 0.00343 -0.00608 67 3PX 0.00023 0.00033 0.00021 -0.00181 0.00276 68 3PY 0.00003 0.00016 0.00075 -0.00049 0.00163 69 3PZ -0.00008 -0.00025 -0.00046 -0.00055 0.00019 70 4XX 0.00002 -0.00001 0.00001 -0.00021 0.00012 71 4YY 0.00003 0.00001 0.00002 -0.00012 0.00021 72 4ZZ 0.00001 0.00002 0.00004 -0.00025 0.00026 73 4XY -0.00002 -0.00003 -0.00003 0.00002 -0.00008 74 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 75 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 76 6 C 1S 0.00001 -0.00001 -0.00006 -0.00012 0.00021 77 2S 0.00001 -0.00006 -0.00013 -0.00027 0.00058 78 2PX -0.00003 -0.00002 0.00006 0.00001 0.00004 79 2PY 0.00001 0.00004 0.00004 0.00007 0.00006 80 2PZ -0.00002 0.00000 0.00002 0.00016 -0.00024 81 3S -0.00017 0.00024 0.00100 -0.00004 -0.00293 82 3PX 0.00003 -0.00003 -0.00004 0.00002 0.00005 83 3PY 0.00007 -0.00007 0.00010 -0.00043 0.00226 84 3PZ 0.00004 -0.00019 -0.00053 -0.00039 0.00102 85 4XX 0.00004 -0.00001 -0.00011 -0.00009 0.00016 86 4YY 0.00004 0.00000 -0.00005 -0.00009 0.00020 87 4ZZ 0.00003 0.00000 -0.00002 -0.00008 0.00015 88 4XY -0.00002 0.00000 -0.00001 0.00006 -0.00009 89 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 90 4YZ 0.00000 -0.00001 -0.00003 -0.00003 -0.00008 91 7 H 1S 0.00000 0.00000 0.00001 0.00009 0.00009 92 2S -0.00001 0.00009 0.00000 0.00027 0.00062 93 8 H 1S -0.00001 0.00001 0.00001 -0.00017 -0.00015 94 2S 0.00003 -0.00006 -0.00021 0.00005 0.00002 95 9 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 96 2S 0.00013 -0.00006 0.00009 0.00041 0.00059 97 10 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 98 2S -0.00013 -0.00006 0.00009 0.00041 -0.00059 99 11 H 1S 0.00001 0.00001 0.00001 -0.00017 0.00015 100 2S -0.00003 -0.00006 -0.00021 0.00005 -0.00002 101 12 H 1S 0.00000 0.00000 0.00001 0.00009 -0.00009 102 2S 0.00001 0.00009 0.00000 0.00027 -0.00062 103 13 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00010 104 2S 0.00004 0.00003 0.00000 -0.00036 0.00049 105 14 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00010 106 2S -0.00004 0.00004 0.00000 -0.00036 -0.00049 107 15 C 1S 0.00001 0.00000 -0.00021 0.70241 -0.70242 108 2S 0.00009 0.00014 -0.00042 0.03507 -0.03643 109 2PX -0.00024 -0.00019 0.00001 -0.00037 0.00025 110 2PY 0.00009 0.00009 0.00015 -0.00010 -0.00003 111 2PZ 0.00010 0.00006 -0.00003 0.00039 -0.00046 112 3S -0.00155 -0.00110 0.00127 -0.01065 0.02557 113 3PX 0.00133 0.00070 -0.00063 -0.00022 -0.00001 114 3PY -0.00028 -0.00038 -0.00049 -0.00072 -0.00485 115 3PZ -0.00039 -0.00005 0.00088 -0.00159 0.00470 116 4XX 0.00020 0.00013 0.00008 -0.00613 0.00585 117 4YY 0.00010 0.00001 -0.00008 -0.00639 0.00577 118 4ZZ 0.00005 0.00003 -0.00008 -0.00607 0.00569 119 4XY -0.00006 -0.00007 0.00004 -0.00005 -0.00001 120 4XZ -0.00006 -0.00005 -0.00013 -0.00006 0.00004 121 4YZ 0.00003 0.00004 -0.00001 -0.00012 -0.00001 122 16 C 1S -0.00001 0.00000 -0.00021 0.70206 0.70276 123 2S -0.00009 0.00014 -0.00042 0.03505 0.03645 124 2PX 0.00024 -0.00020 0.00001 -0.00037 -0.00025 125 2PY 0.00009 -0.00009 -0.00015 0.00010 -0.00003 126 2PZ -0.00010 0.00006 -0.00003 0.00039 0.00046 127 3S 0.00153 -0.00113 0.00127 -0.01063 -0.02558 128 3PX -0.00131 0.00073 -0.00063 -0.00022 0.00001 129 3PY -0.00027 0.00038 0.00049 0.00072 -0.00485 130 3PZ 0.00039 -0.00006 0.00088 -0.00159 -0.00470 131 4XX -0.00019 0.00014 0.00008 -0.00613 -0.00585 132 4YY -0.00010 0.00001 -0.00008 -0.00639 -0.00577 133 4ZZ -0.00005 0.00003 -0.00008 -0.00607 -0.00569 134 4XY -0.00006 0.00008 -0.00004 0.00005 -0.00001 135 4XZ 0.00006 -0.00005 -0.00013 -0.00006 -0.00004 136 4YZ 0.00003 -0.00004 0.00001 0.00012 -0.00001 137 17 C 1S 0.00000 0.00003 0.99307 0.00008 0.00000 138 2S 0.00000 0.00033 0.04861 -0.00070 0.00000 139 2PX 0.00000 0.00017 0.00070 -0.00006 0.00000 140 2PY 0.00041 0.00000 0.00000 0.00000 0.00018 141 2PZ 0.00000 -0.00021 -0.00055 -0.00008 0.00000 142 3S -0.00004 -0.00294 -0.01442 0.00287 0.00000 143 3PX -0.00001 -0.00057 -0.00115 0.00176 0.00000 144 3PY -0.00111 0.00001 0.00000 0.00000 0.00002 145 3PZ 0.00001 0.00079 0.00023 -0.00023 0.00000 146 4XX 0.00000 0.00012 -0.00870 0.00004 0.00000 147 4YY 0.00000 0.00041 -0.00876 -0.00007 0.00000 148 4ZZ 0.00000 0.00013 -0.00873 -0.00012 0.00000 149 4XY 0.00014 0.00000 0.00000 0.00000 0.00001 150 4XZ 0.00000 -0.00009 0.00003 -0.00019 0.00000 151 4YZ -0.00018 0.00000 0.00000 0.00000 0.00002 152 18 H 1S 0.00008 0.00008 0.00005 -0.00020 -0.00013 153 2S 0.00000 0.00010 0.00024 0.00150 -0.00097 154 19 H 1S -0.00007 0.00008 0.00005 -0.00020 0.00013 155 2S 0.00000 0.00010 0.00024 0.00150 0.00097 156 20 H 1S 0.00000 0.00018 -0.00020 0.00000 0.00000 157 2S 0.00000 0.00011 0.00232 0.00038 0.00000 158 21 H 1S 0.00000 0.00015 -0.00003 -0.00020 0.00000 159 2S 0.00000 -0.00004 0.00288 -0.00057 0.00000 160 22 O 1S 0.71034 0.69346 -0.00010 -0.00007 0.00018 161 2S 0.01836 0.01799 -0.00015 -0.00012 0.00066 162 2PX 0.00024 0.00024 0.00009 -0.00008 0.00006 163 2PY -0.00057 -0.00054 0.00002 0.00000 -0.00002 164 2PZ 0.00007 0.00009 -0.00005 0.00006 0.00001 165 3S 0.00941 0.00915 0.00201 0.00122 -0.00548 166 3PX 0.00036 0.00018 -0.00064 0.00060 -0.00151 167 3PY -0.00022 -0.00040 -0.00003 0.00034 0.00063 168 3PZ -0.00008 -0.00006 0.00033 -0.00035 0.00001 169 4XX -0.00590 -0.00573 -0.00025 -0.00036 0.00055 170 4YY -0.00588 -0.00582 -0.00052 -0.00004 0.00048 171 4ZZ -0.00587 -0.00572 -0.00010 -0.00017 0.00041 172 4XY -0.00001 0.00001 -0.00015 0.00008 -0.00009 173 4XZ 0.00000 0.00004 0.00016 0.00020 -0.00026 174 4YZ 0.00003 0.00002 0.00023 0.00000 0.00009 175 23 O 1S -0.69346 0.71035 -0.00010 -0.00007 -0.00018 176 2S -0.01793 0.01843 -0.00015 -0.00012 -0.00066 177 2PX -0.00024 0.00024 0.00009 -0.00008 -0.00006 178 2PY -0.00056 0.00055 -0.00002 0.00000 -0.00002 179 2PZ -0.00007 0.00009 -0.00005 0.00006 -0.00001 180 3S -0.00919 0.00938 0.00201 0.00122 0.00548 181 3PX -0.00036 0.00019 -0.00064 0.00060 0.00151 182 3PY -0.00021 0.00040 0.00003 -0.00034 0.00063 183 3PZ 0.00008 -0.00006 0.00033 -0.00035 -0.00001 184 4XX 0.00576 -0.00587 -0.00025 -0.00036 -0.00055 185 4YY 0.00574 -0.00596 -0.00052 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2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY -0.00001 0.00000 -0.00009 0.00000 -0.00117 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00036 0.00000 -0.00117 0.00000 0.00649 181 3PX 0.00000 -0.00021 0.00000 0.00000 0.00000 182 3PY -0.00075 0.00000 -0.00623 0.00000 -0.00589 183 3PZ 0.00000 0.00000 0.00000 0.00006 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 185 4YY 0.00000 0.00000 0.00002 0.00000 -0.00031 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 3PX 0.23312 167 3PY 0.00000 0.28500 168 3PZ 0.00000 0.00000 0.35904 169 4XX 0.00000 0.00000 0.00000 0.00111 170 4YY 0.00000 0.00000 0.00000 -0.00007 0.00270 171 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00075 0.00000 0.00000 0.00000 177 2PX -0.00021 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00623 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 0.00006 0.00000 0.00000 180 3S 0.00000 -0.00589 0.00000 -0.00003 -0.00031 181 3PX -0.00187 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02570 0.00000 -0.00010 0.00007 183 3PZ 0.00000 0.00000 0.00094 0.00000 0.00000 184 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00007 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 187 4XY -0.00003 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00004 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00067 172 4XY 0.00000 0.00141 173 4XZ 0.00000 0.00000 0.00052 174 4YZ 0.00000 0.00000 0.00000 0.00124 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07635 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04156 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 -0.04236 181 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 182 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00004 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00041 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00041 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.49908 177 2PX 0.00000 0.59699 178 2PY 0.00000 0.00000 0.66112 179 2PZ 0.00000 0.00000 0.00000 0.76155 180 3S 0.46220 0.00000 0.00000 0.00000 0.79035 181 3PX 0.00000 0.18302 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21651 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.25983 0.00000 184 4XX -0.00067 0.00000 0.00000 0.00000 -0.00213 185 4YY -0.00472 0.00000 0.00000 0.00000 -0.01312 186 4ZZ -0.00506 0.00000 0.00000 0.00000 -0.00742 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23312 182 3PY 0.00000 0.28500 183 3PZ 0.00000 0.00000 0.35904 184 4XX 0.00000 0.00000 0.00000 0.00111 185 4YY 0.00000 0.00000 0.00000 -0.00007 0.00270 186 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00067 187 4XY 0.00000 0.00141 188 4XZ 0.00000 0.00000 0.00052 189 4YZ 0.00000 0.00000 0.00000 0.00124 Gross orbital populations: 1 1 1 C 1S 1.99212 2 2S 0.70565 3 2PX 0.57334 4 2PY 0.76831 5 2PZ 0.71968 6 3S 0.52823 7 3PX 0.42019 8 3PY 0.19150 9 3PZ 0.20707 10 4XX -0.02409 11 4YY 0.00406 12 4ZZ 0.00629 13 4XY 0.00568 14 4XZ 0.00255 15 4YZ 0.01465 16 2 C 1S 1.99290 17 2S 0.68082 18 2PX 0.68404 19 2PY 0.71666 20 2PZ 0.69126 21 3S 0.59233 22 3PX 0.22887 23 3PY 0.29885 24 3PZ 0.23427 25 4XX -0.00588 26 4YY 0.01072 27 4ZZ -0.00383 28 4XY 0.00558 29 4XZ 0.01063 30 4YZ 0.00660 31 3 C 1S 1.99223 32 2S 0.67954 33 2PX 0.69434 34 2PY 0.68502 35 2PZ 0.71118 36 3S 0.59787 37 3PX 0.29527 38 3PY 0.27088 39 3PZ 0.32296 40 4XX 0.00115 41 4YY -0.00241 42 4ZZ 0.00519 43 4XY 0.00706 44 4XZ 0.00731 45 4YZ 0.00693 46 4 C 1S 1.99223 47 2S 0.67954 48 2PX 0.69434 49 2PY 0.68502 50 2PZ 0.71118 51 3S 0.59787 52 3PX 0.29527 53 3PY 0.27088 54 3PZ 0.32296 55 4XX 0.00115 56 4YY -0.00241 57 4ZZ 0.00519 58 4XY 0.00706 59 4XZ 0.00731 60 4YZ 0.00693 61 5 C 1S 1.99290 62 2S 0.68082 63 2PX 0.68404 64 2PY 0.71666 65 2PZ 0.69126 66 3S 0.59233 67 3PX 0.22887 68 3PY 0.29885 69 3PZ 0.23427 70 4XX -0.00588 71 4YY 0.01072 72 4ZZ -0.00383 73 4XY 0.00558 74 4XZ 0.01063 75 4YZ 0.00660 76 6 C 1S 1.99212 77 2S 0.70565 78 2PX 0.57334 79 2PY 0.76831 80 2PZ 0.71968 81 3S 0.52823 82 3PX 0.42019 83 3PY 0.19150 84 3PZ 0.20707 85 4XX -0.02409 86 4YY 0.00406 87 4ZZ 0.00629 88 4XY 0.00568 89 4XZ 0.00255 90 4YZ 0.01465 91 7 H 1S 0.53336 92 2S 0.33320 93 8 H 1S 0.52996 94 2S 0.33853 95 9 H 1S 0.52800 96 2S 0.32799 97 10 H 1S 0.52800 98 2S 0.32799 99 11 H 1S 0.52996 100 2S 0.33853 101 12 H 1S 0.53336 102 2S 0.33320 103 13 H 1S 0.52933 104 2S 0.33567 105 14 H 1S 0.52933 106 2S 0.33567 107 15 C 1S 1.99266 108 2S 0.69856 109 2PX 0.59776 110 2PY 0.70488 111 2PZ 0.70612 112 3S 0.49685 113 3PX 0.13695 114 3PY 0.23536 115 3PZ 0.25951 116 4XX 0.00475 117 4YY -0.00008 118 4ZZ 0.00621 119 4XY 0.01014 120 4XZ 0.01425 121 4YZ 0.00823 122 16 C 1S 1.99266 123 2S 0.69856 124 2PX 0.59777 125 2PY 0.70488 126 2PZ 0.70612 127 3S 0.49685 128 3PX 0.13695 129 3PY 0.23536 130 3PZ 0.25951 131 4XX 0.00475 132 4YY -0.00008 133 4ZZ 0.00621 134 4XY 0.01014 135 4XZ 0.01425 136 4YZ 0.00823 137 17 C 1S 1.99201 138 2S 0.71261 139 2PX 0.71774 140 2PY 0.52618 141 2PZ 0.72060 142 3S 0.46065 143 3PX 0.23973 144 3PY 0.11446 145 3PZ 0.23546 146 4XX 0.01268 147 4YY 0.00215 148 4ZZ 0.01379 149 4XY 0.01654 150 4XZ 0.00732 151 4YZ 0.01947 152 18 H 1S 0.53438 153 2S 0.32836 154 19 H 1S 0.53438 155 2S 0.32836 156 20 H 1S 0.53924 157 2S 0.31528 158 21 H 1S 0.53949 159 2S 0.32557 160 22 O 1S 1.99239 161 2S 0.89555 162 2PX 0.87877 163 2PY 0.95693 164 2PZ 1.06412 165 3S 1.03000 166 3PX 0.48975 167 3PY 0.57314 168 3PZ 0.63221 169 4XX 0.00533 170 4YY -0.00317 171 4ZZ -0.01073 172 4XY 0.00716 173 4XZ 0.00326 174 4YZ 0.00529 175 23 O 1S 1.99239 176 2S 0.89555 177 2PX 0.87877 178 2PY 0.95693 179 2PZ 1.06412 180 3S 1.03000 181 3PX 0.48975 182 3PY 0.57314 183 3PZ 0.63221 184 4XX 0.00533 185 4YY -0.00317 186 4ZZ -0.01073 187 4XY 0.00716 188 4XZ 0.00326 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947632 0.358595 -0.031766 -0.031481 -0.042522 0.660054 2 C 0.358595 5.078237 0.324316 -0.043305 0.006091 -0.042522 3 C -0.031766 0.324316 5.119569 0.350663 -0.043305 -0.031480 4 C -0.031481 -0.043305 0.350663 5.119569 0.324316 -0.031766 5 C -0.042522 0.006091 -0.043305 0.324316 5.078237 0.358595 6 C 0.660054 -0.042522 -0.031480 -0.031766 0.358595 4.947632 7 H 0.369106 -0.044144 0.003128 -0.000074 0.005173 -0.046766 8 H -0.036216 0.369028 -0.035480 0.005142 0.000119 0.005950 9 H -0.004830 -0.025617 0.365772 -0.031501 0.001584 0.002185 10 H 0.002186 0.001584 -0.031501 0.365772 -0.025617 -0.004830 11 H 0.005950 0.000119 0.005142 -0.035479 0.369028 -0.036216 12 H -0.046766 0.005173 -0.000074 0.003128 -0.044144 0.369106 13 H 0.000989 0.001162 -0.033265 0.360642 -0.035456 0.005332 14 H 0.005332 -0.035456 0.360642 -0.033265 0.001162 0.000989 15 C -0.027357 -0.047076 -0.015262 -0.036238 0.340645 -0.026567 16 C -0.026567 0.340645 -0.036238 -0.015262 -0.047076 -0.027357 17 C -0.000449 -0.000434 -0.000067 -0.000067 -0.000434 -0.000449 18 H 0.000678 0.002811 0.000281 0.000328 -0.057028 0.005473 19 H 0.005473 -0.057028 0.000328 0.000281 0.002812 0.000678 20 H 0.000436 -0.000393 0.000013 0.000013 -0.000393 0.000436 21 H 0.001987 0.002878 -0.000109 -0.000109 0.002878 0.001987 22 O -0.001084 0.000026 0.000216 0.002987 -0.050857 0.005852 23 O 0.005852 -0.050857 0.002987 0.000216 0.000026 -0.001084 7 8 9 10 11 12 1 C 0.369106 -0.036216 -0.004830 0.002186 0.005950 -0.046766 2 C -0.044144 0.369028 -0.025617 0.001584 0.000119 0.005173 3 C 0.003128 -0.035480 0.365772 -0.031501 0.005142 -0.000074 4 C -0.000074 0.005142 -0.031501 0.365772 -0.035479 0.003128 5 C 0.005173 0.000119 0.001584 -0.025617 0.369028 -0.044144 6 C -0.046766 0.005950 0.002185 -0.004830 -0.036216 0.369106 7 H 0.589127 -0.005898 0.000595 -0.000019 -0.000128 -0.006060 8 H -0.005898 0.605002 -0.002447 -0.000131 0.000002 -0.000128 9 H 0.000595 -0.002447 0.590344 -0.010915 -0.000131 -0.000019 10 H -0.000019 -0.000131 -0.010915 0.590344 -0.002447 0.000595 11 H -0.000128 0.000002 -0.000131 -0.002447 0.605002 -0.005898 12 H -0.006060 -0.000128 -0.000019 0.000595 -0.005898 0.589128 13 H 0.000019 -0.000145 0.004491 -0.037342 -0.001911 -0.000189 14 H -0.000189 -0.001911 -0.037342 0.004491 -0.000145 0.000019 15 C 0.000100 0.005011 0.000212 0.003857 -0.035643 0.002318 16 C 0.002318 -0.035642 0.003857 0.000212 0.005011 0.000100 17 C -0.000157 -0.000358 0.000002 0.000002 -0.000358 -0.000157 18 H 0.000017 -0.000145 0.000020 -0.000217 -0.003873 -0.000168 19 H -0.000168 -0.003873 -0.000217 0.000020 -0.000145 0.000017 20 H -0.000003 -0.000002 0.000000 0.000000 -0.000002 -0.000003 21 H 0.000419 0.000106 0.000002 0.000002 0.000106 0.000419 22 O -0.000030 -0.000059 0.000001 -0.000063 0.000563 0.000197 23 O 0.000197 0.000563 -0.000063 0.000001 -0.000059 -0.000030 13 14 15 16 17 18 1 C 0.000989 0.005332 -0.027357 -0.026567 -0.000449 0.000678 2 C 0.001162 -0.035456 -0.047076 0.340645 -0.000434 0.002811 3 C -0.033265 0.360642 -0.015262 -0.036238 -0.000067 0.000281 4 C 0.360642 -0.033265 -0.036238 -0.015262 -0.000067 0.000328 5 C -0.035456 0.001162 0.340645 -0.047076 -0.000434 -0.057028 6 C 0.005332 0.000989 -0.026567 -0.027357 -0.000449 0.005473 7 H 0.000019 -0.000189 0.000100 0.002318 -0.000157 0.000017 8 H -0.000145 -0.001911 0.005011 -0.035642 -0.000358 -0.000145 9 H 0.004491 -0.037342 0.000212 0.003857 0.000002 0.000020 10 H -0.037342 0.004491 0.003857 0.000212 0.000002 -0.000217 11 H -0.001911 -0.000145 -0.035643 0.005011 -0.000358 -0.003873 12 H -0.000189 0.000019 0.002318 0.000100 -0.000157 -0.000168 13 H 0.608066 -0.008949 -0.004650 0.001407 -0.000004 0.005100 14 H -0.008949 0.608066 0.001407 -0.004650 -0.000004 -0.000351 15 C -0.004650 0.001407 4.900739 0.324463 -0.054767 0.365942 16 C 0.001407 -0.004650 0.324463 4.900739 -0.054767 -0.032267 17 C -0.000004 -0.000004 -0.054767 -0.054767 4.664994 0.006336 18 H 0.005100 -0.000351 0.365942 -0.032267 0.006336 0.615799 19 H -0.000351 0.005100 -0.032267 0.365942 0.006336 -0.004907 20 H 0.000000 0.000000 0.003502 0.003502 0.363675 0.000139 21 H -0.000003 -0.000003 0.000780 0.000780 0.353340 -0.000474 22 O 0.000057 0.000001 0.239127 -0.036115 0.254597 -0.042977 23 O 0.000001 0.000057 -0.036115 0.239127 0.254597 0.002222 19 20 21 22 23 1 C 0.005473 0.000436 0.001987 -0.001084 0.005852 2 C -0.057028 -0.000393 0.002878 0.000026 -0.050857 3 C 0.000328 0.000013 -0.000109 0.000216 0.002987 4 C 0.000281 0.000013 -0.000109 0.002987 0.000216 5 C 0.002812 -0.000393 0.002878 -0.050857 0.000026 6 C 0.000678 0.000436 0.001987 0.005852 -0.001084 7 H -0.000168 -0.000003 0.000419 -0.000030 0.000197 8 H -0.003873 -0.000002 0.000106 -0.000059 0.000563 9 H -0.000217 0.000000 0.000002 0.000001 -0.000063 10 H 0.000020 0.000000 0.000002 -0.000063 0.000001 11 H -0.000145 -0.000002 0.000106 0.000563 -0.000059 12 H 0.000017 -0.000003 0.000419 0.000197 -0.000030 13 H -0.000351 0.000000 -0.000003 0.000057 0.000001 14 H 0.005100 0.000000 -0.000003 0.000001 0.000057 15 C -0.032267 0.003502 0.000780 0.239127 -0.036115 16 C 0.365942 0.003502 0.000780 -0.036115 0.239127 17 C 0.006336 0.363675 0.353340 0.254597 0.254597 18 H -0.004907 0.000139 -0.000474 -0.042977 0.002222 19 H 0.615799 0.000139 -0.000474 0.002222 -0.042977 20 H 0.000139 0.608281 -0.058009 -0.033404 -0.033404 21 H -0.000474 -0.058009 0.656813 -0.049126 -0.049126 22 O 0.002222 -0.033404 -0.049126 8.276390 -0.048528 23 O -0.042977 -0.033404 -0.049126 -0.048528 8.276390 Mulliken charges: 1 1 C -0.115232 2 C -0.143836 3 C -0.274509 4 C -0.274509 5 C -0.143836 6 C -0.115232 7 H 0.133436 8 H 0.131513 9 H 0.144016 10 H 0.144016 11 H 0.131513 12 H 0.133436 13 H 0.134998 14 H 0.134998 15 C 0.127840 16 C 0.127840 17 C 0.208593 18 H 0.137263 19 H 0.137263 20 H 0.145478 21 H 0.134938 22 O -0.519993 23 O -0.519994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018204 2 C -0.012323 3 C 0.004505 4 C 0.004505 5 C -0.012323 6 C 0.018204 15 C 0.265103 16 C 0.265103 17 C 0.489009 22 O -0.519993 23 O -0.519994 Electronic spatial extent (au): = 1341.4531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7066 Y= 0.0000 Z= 0.1967 Tot= 1.7179 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1541 YY= -66.7132 ZZ= -61.9968 XY= 0.0000 XZ= -2.0701 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1994 YY= -1.7585 ZZ= 2.9579 XY= 0.0000 XZ= -2.0701 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.7799 YYY= 0.0000 ZZZ= -1.9854 XYY= 6.9839 XXY= 0.0000 XXZ= 3.5936 XZZ= -5.4075 YZZ= 0.0000 YYZ= 1.8680 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7435 YYYY= -449.8651 ZZZZ= -349.8622 XXXY= 0.0000 XXXZ= -5.3224 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.1405 ZZZY= 0.0000 XXYY= -251.3970 XXZZ= -221.3089 YYZZ= -127.8330 XXYZ= 0.0000 YYXZ= 1.2545 ZZXY= 0.0000 N-N= 6.734226451336D+02 E-N=-2.512064113414D+03 KE= 4.958027126317D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143382 29.026989 2 O -19.143378 29.026826 3 O -10.270607 15.889598 4 O -10.239831 15.887615 5 O -10.239651 15.895894 6 O -10.194623 15.894946 7 O -10.194595 15.886115 8 O -10.189194 15.882903 9 O -10.189003 15.889559 10 O -10.184176 15.875338 11 O -10.183341 15.888554 12 O -1.062297 2.255736 13 O -0.975048 2.721615 14 O -0.862055 1.367305 15 O -0.749316 1.503027 16 O -0.749017 1.588134 17 O -0.740853 1.500476 18 O -0.635643 1.702964 19 O -0.608708 1.633410 20 O -0.593042 1.371599 21 O -0.591995 1.505021 22 O -0.525715 0.966609 23 O -0.496556 1.162362 24 O -0.496076 1.535605 25 O -0.476913 1.404608 26 O -0.461079 1.153633 27 O -0.430347 1.516096 28 O -0.424517 1.176408 29 O -0.412460 1.269272 30 O -0.399823 1.305352 31 O -0.388167 1.491381 32 O -0.380016 1.268806 33 O -0.375240 1.496513 34 O -0.349135 1.575601 35 O -0.341695 1.546140 36 O -0.317050 2.237272 37 O -0.306494 1.454073 38 O -0.304425 1.567186 39 O -0.263322 1.625522 40 O -0.254037 2.189503 41 O -0.232296 1.765789 42 V 0.014651 1.386306 43 V 0.076409 0.914679 44 V 0.090376 1.350049 45 V 0.118448 0.915368 46 V 0.120944 1.817272 47 V 0.138026 1.108854 48 V 0.138627 1.075922 49 V 0.140896 1.175043 50 V 0.159236 1.440245 51 V 0.160339 1.268313 52 V 0.164348 1.640202 53 V 0.181107 1.309788 54 V 0.183458 1.195526 55 V 0.193298 1.293623 56 V 0.203015 1.864239 57 V 0.209771 1.606340 58 V 0.220322 1.616130 59 V 0.225135 1.275030 60 V 0.232676 2.130826 61 V 0.239156 1.404536 62 V 0.253656 1.723517 63 V 0.287094 2.017817 64 V 0.305837 2.090787 65 V 0.343194 1.933150 66 V 0.408032 2.410926 67 V 0.412389 1.917955 68 V 0.482747 1.607612 69 V 0.506958 2.122414 70 V 0.526590 1.946910 71 V 0.533430 1.863239 72 V 0.535194 2.535932 73 V 0.560566 2.158411 74 V 0.565131 2.150317 75 V 0.580683 1.931202 76 V 0.598615 2.466562 77 V 0.604584 2.211988 78 V 0.615489 2.524675 79 V 0.636346 2.137683 80 V 0.642307 2.751906 81 V 0.655597 2.567417 82 V 0.685629 2.595805 83 V 0.686646 2.198733 84 V 0.706733 2.309881 85 V 0.730993 2.093317 86 V 0.748716 2.239182 87 V 0.792504 2.422606 88 V 0.804219 2.459418 89 V 0.819108 2.390625 90 V 0.821389 2.792957 91 V 0.840746 2.596905 92 V 0.842287 2.616834 93 V 0.850296 2.702195 94 V 0.852734 2.619070 95 V 0.859692 2.396058 96 V 0.867689 2.727241 97 V 0.885344 2.435806 98 V 0.891052 2.855555 99 V 0.900763 2.620506 100 V 0.915170 2.574324 101 V 0.933403 2.636558 102 V 0.947345 2.710822 103 V 0.952838 2.742677 104 V 0.972263 2.646005 105 V 0.983417 2.472703 106 V 1.016665 2.588835 107 V 1.062588 2.431421 108 V 1.108945 2.953701 109 V 1.115768 2.582034 110 V 1.144388 2.617851 111 V 1.173012 2.460300 112 V 1.190633 2.700078 113 V 1.213621 2.298722 114 V 1.262721 2.376089 115 V 1.282975 2.652617 116 V 1.303548 2.449383 117 V 1.394134 2.986272 118 V 1.394240 2.855524 119 V 1.478121 2.625444 120 V 1.489912 2.640383 121 V 1.509253 2.693653 122 V 1.585382 2.838667 123 V 1.621982 2.816923 124 V 1.643415 2.805931 125 V 1.684783 2.915506 126 V 1.704434 2.920813 127 V 1.708142 3.022691 128 V 1.710742 3.001697 129 V 1.749012 3.081669 130 V 1.752901 3.012506 131 V 1.760329 3.012242 132 V 1.804246 3.119774 133 V 1.827239 3.129014 134 V 1.830311 3.007382 135 V 1.863308 3.133854 136 V 1.867574 3.529041 137 V 1.921844 3.403057 138 V 1.954410 3.383480 139 V 1.962547 3.270993 140 V 1.965892 3.687136 141 V 1.984669 3.646769 142 V 2.026457 3.626883 143 V 2.033231 3.577916 144 V 2.059637 3.697527 145 V 2.061259 3.435455 146 V 2.101088 3.471452 147 V 2.103513 3.448342 148 V 2.135376 3.676604 149 V 2.209531 3.849405 150 V 2.219996 3.608404 151 V 2.227655 3.693736 152 V 2.240460 3.931098 153 V 2.270751 3.666328 154 V 2.290145 3.603367 155 V 2.300670 3.686049 156 V 2.360648 3.795531 157 V 2.393669 3.832409 158 V 2.404772 3.767026 159 V 2.435905 3.868940 160 V 2.438756 3.878733 161 V 2.468033 3.905492 162 V 2.477892 3.933407 163 V 2.542282 4.019862 164 V 2.594180 4.087620 165 V 2.614500 4.250293 166 V 2.657462 4.208849 167 V 2.663082 4.129361 168 V 2.693779 4.168838 169 V 2.695750 4.199904 170 V 2.700897 4.188379 171 V 2.748108 4.372056 172 V 2.775989 4.305851 173 V 2.842175 4.448657 174 V 2.868864 4.656324 175 V 2.892159 4.605709 176 V 2.927132 4.640479 177 V 2.974184 4.520308 178 V 3.134816 5.056644 179 V 4.000821 10.711653 180 V 4.173529 10.585738 181 V 4.180507 10.210330 182 V 4.268645 10.215495 183 V 4.300148 10.339914 184 V 4.429661 10.541503 185 V 4.432006 10.746379 186 V 4.564373 10.571715 187 V 4.566311 10.657348 188 V 4.719087 11.136524 189 V 4.982368 11.915071 Total kinetic energy from orbitals= 4.958027126317D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000443886 0.003020058 -0.006775015 2 6 0.001138356 -0.001543531 -0.004366056 3 6 0.008725376 -0.008364518 -0.000683882 4 6 0.008724766 0.008364901 -0.000683439 5 6 0.001138743 0.001542792 -0.004366308 6 6 -0.000444393 -0.003019539 -0.006774672 7 1 -0.000525062 0.000149200 0.007338060 8 1 -0.000212512 0.008752966 -0.001313884 9 1 -0.005076738 0.001275050 -0.003089825 10 1 -0.005076592 -0.001275105 -0.003089813 11 1 -0.000212453 -0.008752536 -0.001313909 12 1 -0.000524956 -0.000149612 0.007337684 13 1 -0.001663654 -0.000834539 0.002905574 14 1 -0.001663680 0.000834414 0.002905723 15 6 -0.013407889 0.006353915 0.003681020 16 6 -0.013407711 -0.006353838 0.003681095 17 6 0.020028537 -0.000000113 -0.023120249 18 1 0.006648195 -0.005530996 0.005124159 19 1 0.006648172 0.005530892 0.005123935 20 1 0.001551415 0.000000016 0.008276432 21 1 -0.007758589 0.000000041 -0.001546672 22 8 -0.002092649 -0.012018782 0.005375046 23 8 -0.002092797 0.012018865 0.005374995 ------------------------------------------------------------------- Cartesian Forces: Max 0.023120249 RMS 0.006489558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013946245 RMS 0.002958391 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00622 0.01207 0.01320 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04479 0.04520 0.04909 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07309 Eigenvalues --- 0.07634 0.07751 0.07843 0.07857 0.08367 Eigenvalues --- 0.08526 0.08782 0.09459 0.10154 0.10228 Eigenvalues --- 0.11381 0.11859 0.12318 0.16000 0.16000 Eigenvalues --- 0.16724 0.18436 0.20528 0.23538 0.24177 Eigenvalues --- 0.25531 0.25753 0.27099 0.27427 0.28075 Eigenvalues --- 0.30088 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33195 0.33195 0.33381 0.33381 0.33780 Eigenvalues --- 0.33873 0.35848 0.36050 0.36215 0.36215 Eigenvalues --- 0.39016 0.39106 0.50956 RFO step: Lambda=-7.61179423D-03 EMin= 3.63940099D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03204273 RMS(Int)= 0.00079928 Iteration 2 RMS(Cart)= 0.00077150 RMS(Int)= 0.00031590 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00031590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86170 -0.00007 0.00000 -0.00160 -0.00173 2.85997 R2 2.53483 -0.00474 0.00000 -0.01005 -0.01038 2.52445 R3 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R4 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R5 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R6 2.93523 -0.00281 0.00000 -0.01013 -0.01002 2.92521 R7 2.92251 0.00292 0.00000 0.01426 0.01425 2.93676 R8 2.08711 -0.00601 0.00000 -0.01771 -0.01771 2.06940 R9 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R10 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R11 2.08711 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R12 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R13 2.86170 -0.00007 0.00000 -0.00160 -0.00173 2.85997 R14 2.09218 -0.00879 0.00000 -0.02612 -0.02612 2.06606 R15 2.93523 -0.00281 0.00000 -0.01013 -0.01002 2.92521 R16 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R17 2.94547 -0.00408 0.00000 -0.01631 -0.01613 2.92934 R18 2.09026 -0.00681 0.00000 -0.02015 -0.02015 2.07011 R19 2.72871 -0.00601 0.00000 -0.01529 -0.01533 2.71338 R20 2.09026 -0.00681 0.00000 -0.02015 -0.02015 2.07011 R21 2.72871 -0.00601 0.00000 -0.01529 -0.01533 2.71338 R22 2.07545 -0.00358 0.00000 -0.01035 -0.01035 2.06510 R23 2.07704 -0.00306 0.00000 -0.00885 -0.00885 2.06819 R24 2.72093 -0.01395 0.00000 -0.03394 -0.03380 2.68713 R25 2.72093 -0.01395 0.00000 -0.03394 -0.03380 2.68713 A1 2.00109 -0.00009 0.00000 -0.00594 -0.00591 1.99518 A2 2.07706 0.00461 0.00000 0.03019 0.03018 2.10723 A3 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A4 1.87242 0.00144 0.00000 0.01370 0.01370 1.88612 A5 1.95859 0.00058 0.00000 0.00292 0.00282 1.96141 A6 1.90121 -0.00118 0.00000 0.00102 0.00108 1.90229 A7 1.94969 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A8 1.85043 0.00147 0.00000 0.00687 0.00677 1.85719 A9 1.92728 -0.00052 0.00000 -0.01256 -0.01263 1.91464 A10 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A11 1.90653 0.00021 0.00000 0.00168 0.00173 1.90826 A12 1.92604 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A13 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A14 1.93435 0.00067 0.00000 0.00215 0.00204 1.93639 A15 1.85322 -0.00006 0.00000 0.00516 0.00512 1.85834 A16 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A17 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A18 1.93435 0.00067 0.00000 0.00215 0.00204 1.93639 A19 1.90653 0.00021 0.00000 0.00168 0.00173 1.90826 A20 1.92604 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A21 1.85322 -0.00006 0.00000 0.00517 0.00512 1.85834 A22 1.87241 0.00144 0.00000 0.01370 0.01370 1.88612 A23 1.94969 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A24 1.85042 0.00147 0.00000 0.00688 0.00677 1.85719 A25 1.95859 0.00058 0.00000 0.00292 0.00282 1.96141 A26 1.90121 -0.00118 0.00000 0.00101 0.00108 1.90229 A27 1.92728 -0.00052 0.00000 -0.01256 -0.01263 1.91464 A28 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99518 A29 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A30 2.07706 0.00461 0.00000 0.03019 0.03018 2.10723 A31 1.91424 0.00012 0.00000 -0.00346 -0.00357 1.91067 A32 1.95560 -0.00292 0.00000 -0.03973 -0.04118 1.91442 A33 1.94888 0.00294 0.00000 0.03685 0.03674 1.98562 A34 1.99416 -0.00023 0.00000 -0.02972 -0.03104 1.96312 A35 1.83188 -0.00147 0.00000 0.00240 0.00216 1.83404 A36 1.81349 0.00193 0.00000 0.04132 0.04211 1.85559 A37 1.91424 0.00012 0.00000 -0.00346 -0.00357 1.91067 A38 1.95560 -0.00292 0.00000 -0.03973 -0.04118 1.91442 A39 1.94887 0.00294 0.00000 0.03685 0.03674 1.98562 A40 1.99416 -0.00023 0.00000 -0.02972 -0.03104 1.96312 A41 1.83188 -0.00147 0.00000 0.00240 0.00216 1.83404 A42 1.81349 0.00193 0.00000 0.04132 0.04211 1.85559 A43 2.02534 -0.00739 0.00000 -0.07087 -0.07085 1.95449 A44 1.87252 0.00105 0.00000 0.01728 0.01661 1.88913 A45 1.87252 0.00105 0.00000 0.01728 0.01661 1.88913 A46 1.91523 0.00088 0.00000 0.00913 0.00885 1.92409 A47 1.91523 0.00088 0.00000 0.00913 0.00885 1.92409 A48 1.85502 0.00453 0.00000 0.02619 0.02587 1.88089 A49 1.90011 -0.00070 0.00000 -0.01052 -0.01029 1.88983 A50 1.90011 -0.00070 0.00000 -0.01052 -0.01029 1.88983 D1 1.00627 0.00105 0.00000 0.00764 0.00769 1.01395 D2 -3.12909 0.00028 0.00000 0.00531 0.00538 -3.12371 D3 -0.98949 -0.00082 0.00000 -0.00798 -0.00801 -0.99750 D4 -2.13549 0.00098 0.00000 0.00978 0.00983 -2.12567 D5 0.01233 0.00022 0.00000 0.00745 0.00752 0.01986 D6 2.15194 -0.00089 0.00000 -0.00584 -0.00587 2.14607 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14141 -0.00007 0.00000 0.00234 0.00225 -3.13952 D9 -3.14141 0.00007 0.00000 -0.00234 -0.00225 3.13952 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95548 -0.00018 0.00000 -0.00516 -0.00521 -0.96069 D12 1.15809 0.00044 0.00000 0.00525 0.00512 1.16321 D13 -3.09393 0.00029 0.00000 0.00642 0.00624 -3.08769 D14 -3.10878 -0.00081 0.00000 -0.01124 -0.01112 -3.11990 D15 -0.99521 -0.00019 0.00000 -0.00083 -0.00078 -0.99599 D16 1.03595 -0.00034 0.00000 0.00034 0.00034 1.03629 D17 1.07408 -0.00014 0.00000 0.00585 0.00608 1.08016 D18 -3.09553 0.00048 0.00000 0.01627 0.01641 -3.07912 D19 -1.06437 0.00033 0.00000 0.01744 0.01754 -1.04684 D20 0.93850 0.00086 0.00000 0.00919 0.00915 0.94765 D21 -3.11079 -0.00161 0.00000 -0.06356 -0.06290 3.10950 D22 -1.08457 0.00085 0.00000 -0.01338 -0.01352 -1.09809 D23 -1.07152 -0.00100 0.00000 -0.01072 -0.01087 -1.08239 D24 1.16238 -0.00346 0.00000 -0.08347 -0.08292 1.07946 D25 -3.09459 -0.00101 0.00000 -0.03329 -0.03354 -3.12813 D26 3.09683 0.00044 0.00000 0.00524 0.00513 3.10196 D27 -0.95245 -0.00202 0.00000 -0.06750 -0.06693 -1.01938 D28 1.07376 0.00043 0.00000 -0.01733 -0.01754 1.05622 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.10271 0.00001 0.00000 0.00347 0.00341 2.10612 D31 -2.13353 0.00110 0.00000 0.01923 0.01922 -2.11431 D32 -2.10272 -0.00001 0.00000 -0.00347 -0.00341 -2.10613 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.04694 0.00109 0.00000 0.01576 0.01581 2.06275 D35 2.13353 -0.00110 0.00000 -0.01923 -0.01922 2.11431 D36 -2.04694 -0.00109 0.00000 -0.01576 -0.01581 -2.06275 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.95548 0.00018 0.00000 0.00516 0.00521 0.96069 D39 3.10878 0.00081 0.00000 0.01124 0.01112 3.11990 D40 -1.07408 0.00014 0.00000 -0.00585 -0.00608 -1.08016 D41 -1.15809 -0.00044 0.00000 -0.00525 -0.00512 -1.16321 D42 0.99521 0.00019 0.00000 0.00083 0.00078 0.99599 D43 3.09554 -0.00048 0.00000 -0.01627 -0.01641 3.07912 D44 3.09393 -0.00029 0.00000 -0.00642 -0.00624 3.08769 D45 -1.03595 0.00034 0.00000 -0.00034 -0.00034 -1.03629 D46 1.06438 -0.00033 0.00000 -0.01744 -0.01754 1.04684 D47 -1.00627 -0.00105 0.00000 -0.00764 -0.00768 -1.01395 D48 2.13550 -0.00098 0.00000 -0.00978 -0.00983 2.12567 D49 3.12909 -0.00028 0.00000 -0.00531 -0.00538 3.12371 D50 -0.01233 -0.00022 0.00000 -0.00745 -0.00752 -0.01986 D51 0.98949 0.00082 0.00000 0.00798 0.00801 0.99750 D52 -2.15194 0.00089 0.00000 0.00584 0.00587 -2.14607 D53 1.07152 0.00100 0.00000 0.01072 0.01087 1.08239 D54 -1.16238 0.00346 0.00000 0.08347 0.08292 -1.07946 D55 3.09459 0.00101 0.00000 0.03329 0.03354 3.12813 D56 -0.93850 -0.00086 0.00000 -0.00919 -0.00915 -0.94765 D57 3.11079 0.00161 0.00000 0.06356 0.06290 -3.10949 D58 1.08458 -0.00085 0.00000 0.01338 0.01352 1.09810 D59 -3.09683 -0.00044 0.00000 -0.00524 -0.00513 -3.10196 D60 0.95245 0.00202 0.00000 0.06750 0.06692 1.01938 D61 -1.07376 -0.00043 0.00000 0.01733 0.01754 -1.05622 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.21232 0.00402 0.00000 0.07969 0.07934 -2.13297 D64 2.09593 0.00270 0.00000 0.04308 0.04295 2.13888 D65 2.21231 -0.00402 0.00000 -0.07969 -0.07934 2.13297 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -1.97494 -0.00132 0.00000 -0.03661 -0.03639 -2.01133 D68 -2.09594 -0.00270 0.00000 -0.04308 -0.04295 -2.13889 D69 1.97493 0.00132 0.00000 0.03661 0.03639 2.01133 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.81336 -0.00154 0.00000 -0.03116 -0.03127 -1.84463 D72 0.25941 -0.00073 0.00000 -0.01460 -0.01433 0.24508 D73 2.35869 -0.00077 0.00000 -0.02825 -0.02901 2.32968 D74 1.81336 0.00154 0.00000 0.03116 0.03127 1.84463 D75 -0.25941 0.00073 0.00000 0.01460 0.01433 -0.24507 D76 -2.35869 0.00077 0.00000 0.02825 0.02901 -2.32967 D77 -2.42482 -0.00415 0.00000 -0.02292 -0.02333 -2.44814 D78 1.64387 0.00379 0.00000 0.04785 0.04802 1.69189 D79 -0.42591 -0.00030 0.00000 0.01733 0.01716 -0.40874 D80 2.42481 0.00415 0.00000 0.02292 0.02333 2.44814 D81 -1.64387 -0.00379 0.00000 -0.04785 -0.04802 -1.69189 D82 0.42591 0.00030 0.00000 -0.01733 -0.01716 0.40874 Item Value Threshold Converged? Maximum Force 0.013946 0.000450 NO RMS Force 0.002958 0.000300 NO Maximum Displacement 0.178865 0.001800 NO RMS Displacement 0.032080 0.001200 NO Predicted change in Energy=-4.146747D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133411 1.617733 0.015734 2 6 0 -0.025869 0.994568 -1.359245 3 6 0 1.286285 1.508647 -2.021060 4 6 0 1.286285 3.062711 -2.021056 5 6 0 -0.025871 3.576786 -1.359239 6 6 0 -0.133412 2.953614 0.015737 7 1 0 -0.201016 0.995315 0.903758 8 1 0 -0.046765 -0.097972 -1.323922 9 1 0 2.147846 1.115973 -1.470860 10 1 0 2.147844 3.455383 -1.470852 11 1 0 -0.046769 4.669325 -1.323911 12 1 0 -0.201019 3.576029 0.903763 13 1 0 1.364516 3.455190 -3.043342 14 1 0 1.364515 1.116175 -3.043349 15 6 0 -1.190500 3.060747 -2.238731 16 6 0 -1.190500 1.510609 -2.238734 17 6 0 -3.098982 2.285677 -1.179768 18 1 0 -1.104943 3.479580 -3.247337 19 1 0 -1.104945 1.091779 -3.247340 20 1 0 -4.156851 2.285676 -1.453880 21 1 0 -2.956943 2.285677 -0.094588 22 8 0 -2.490010 3.434372 -1.755654 23 8 0 -2.490008 1.136982 -1.755654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513429 0.000000 3 C 2.485150 1.556928 0.000000 4 C 2.872631 2.537116 1.554064 0.000000 5 C 2.395830 2.582218 2.537116 1.556929 0.000000 6 C 1.335881 2.395830 2.872632 2.485149 1.513429 7 H 1.086536 2.269770 3.321165 3.878238 3.437415 8 H 2.178493 1.093311 2.200966 3.500419 3.674987 9 H 2.768729 2.179962 1.095080 2.198817 3.285286 10 H 3.284969 3.285285 2.198817 1.095080 2.179962 11 H 3.333822 3.674987 3.500420 2.200966 1.093310 12 H 2.151299 3.437415 3.878238 3.321165 2.269770 13 H 3.870140 3.289987 2.200047 1.097829 2.187273 14 H 3.442867 2.187273 1.097829 2.200047 3.289986 15 C 2.877906 2.529616 2.931017 2.486333 1.547955 16 C 2.492296 1.547955 2.486333 2.931019 2.529617 17 C 3.266495 3.338143 4.532341 4.532341 3.338141 18 H 3.880461 3.302208 3.332612 2.719469 2.176869 19 H 3.445020 2.176870 2.719471 3.332615 3.302209 20 H 4.335203 4.329079 5.527494 5.527494 4.329078 21 H 2.903559 3.443474 4.724411 4.724409 3.443470 22 O 3.462883 3.490240 4.247265 3.803810 2.499882 23 O 2.987054 2.499881 3.803810 4.247265 3.490238 6 7 8 9 10 6 C 0.000000 7 H 2.151299 0.000000 8 H 3.333822 2.486287 0.000000 9 H 3.284971 3.342233 2.512284 0.000000 10 H 2.768727 4.148235 4.179023 2.339411 0.000000 11 H 2.178493 4.299378 4.767297 4.179024 2.512285 12 H 1.086536 2.580714 4.299378 4.148238 3.342231 13 H 3.442867 4.907288 4.192026 2.925447 1.756795 14 H 3.870139 4.247958 2.534225 1.756795 2.925448 15 C 2.492297 3.888487 3.481740 3.939077 3.448177 16 C 2.877905 3.334645 2.175441 3.448177 3.939078 17 C 3.266494 3.795302 3.875383 5.383507 5.383505 18 H 3.445020 4.921406 4.197397 4.395810 3.706360 19 H 3.880461 4.249472 2.496957 3.706362 4.395813 20 H 4.335202 4.782480 4.753048 6.412308 6.412307 21 H 2.903556 3.202633 3.957547 5.414906 5.414902 22 O 2.987057 4.273285 4.316630 5.192860 4.646638 23 O 3.462878 3.511698 2.771451 4.646638 5.192858 11 12 13 14 15 11 H 0.000000 12 H 2.486287 0.000000 13 H 2.534224 4.247957 0.000000 14 H 4.192025 4.907288 2.339015 0.000000 15 C 2.175441 3.334645 2.707599 3.310117 0.000000 16 C 3.481740 3.888485 3.310121 2.707598 1.550138 17 C 3.875379 3.795299 4.976292 4.976292 2.316126 18 H 2.496957 4.249472 2.477990 3.424254 1.095457 19 H 4.197398 4.921406 3.424261 2.477992 2.213921 20 H 4.753046 4.782477 5.863416 5.863414 3.164800 21 H 3.957541 3.202628 5.360776 5.360777 2.884165 22 O 2.771451 3.511701 4.063981 4.678628 1.435857 23 O 4.316627 4.273280 4.678631 4.063981 2.371277 16 17 18 19 20 16 C 0.000000 17 C 2.316127 0.000000 18 H 2.213921 3.110697 0.000000 19 H 1.095457 3.110696 2.387800 0.000000 20 H 3.164800 1.092805 3.735778 3.735776 0.000000 21 H 2.884166 1.094437 3.846444 3.846445 1.813134 22 O 2.371277 1.421968 2.036068 3.103429 2.046687 23 O 1.435856 1.421968 3.103431 2.036068 2.046687 21 22 23 21 H 0.000000 22 O 2.072841 0.000000 23 O 2.072841 2.297390 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 0.631366 -0.667944 1.479335 2 6 0 0.730742 -1.291109 0.103742 3 6 0 2.038943 -0.777030 -0.565853 4 6 0 2.038943 0.777034 -0.565849 5 6 0 0.730740 1.291109 0.103747 6 6 0 0.631365 0.667937 1.479338 7 1 0 0.569034 -1.290362 2.367744 8 1 0 0.710056 -2.383649 0.139188 9 1 0 2.903756 -1.169704 -0.020778 10 1 0 2.903754 1.169706 -0.020770 11 1 0 0.710052 2.383648 0.139198 12 1 0 0.569031 1.290352 2.367749 13 1 0 2.111103 1.169513 -1.588582 14 1 0 2.111103 -1.169503 -1.588588 15 6 0 -0.439091 0.775070 -0.768815 16 6 0 -0.439091 -0.775068 -0.768817 17 6 0 -2.341252 0.000000 0.301462 18 1 0 -0.359523 1.193902 -1.777911 19 1 0 -0.359525 -1.193898 -1.777914 20 1 0 -3.400729 -0.000001 0.033636 21 1 0 -2.192771 0.000000 1.385779 22 8 0 -1.735709 1.148695 -0.278031 23 8 0 -1.735708 -1.148695 -0.278030 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391868 1.1590143 1.0566855 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1481199148 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\endo_Product_optmin_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 -0.003121 0.000000 Ang= 0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585294450 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052190 -0.003884460 -0.001276188 2 6 0.000114306 -0.000417273 0.000885885 3 6 0.000731037 -0.001048657 -0.000625246 4 6 0.000730825 0.001048779 -0.000625098 5 6 0.000114470 0.000417110 0.000885775 6 6 -0.000052258 0.003884533 -0.001276116 7 1 -0.000087170 0.001079414 0.000857519 8 1 0.000084557 -0.000379985 -0.000025546 9 1 -0.000692987 0.000213424 0.000187251 10 1 -0.000692963 -0.000213450 0.000187228 11 1 0.000084567 0.000380018 -0.000025541 12 1 -0.000087127 -0.001079444 0.000857527 13 1 -0.000553761 -0.000229023 0.000030922 14 1 -0.000553771 0.000229005 0.000030941 15 6 -0.005340257 0.002322681 0.001614210 16 6 -0.005340149 -0.002322645 0.001614244 17 6 0.007295892 -0.000000079 -0.008430923 18 1 0.001180757 -0.000409277 -0.000775053 19 1 0.001180762 0.000409265 -0.000775045 20 1 -0.002176858 -0.000000009 0.002023254 21 1 -0.002039619 0.000000002 0.002533285 22 8 0.003076025 -0.005434355 0.001063359 23 8 0.003075914 0.005434426 0.001063358 ------------------------------------------------------------------- Cartesian Forces: Max 0.008430923 RMS 0.002241663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005066066 RMS 0.000916422 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 Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.15D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3727D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01178 0.01315 0.01619 Eigenvalues --- 0.01864 0.01959 0.02901 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04870 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07457 0.07570 0.07730 0.07739 0.08345 Eigenvalues --- 0.08369 0.08823 0.09278 0.09752 0.10088 Eigenvalues --- 0.11664 0.12082 0.12383 0.15459 0.16000 Eigenvalues --- 0.16861 0.18496 0.20625 0.23439 0.24218 Eigenvalues --- 0.25527 0.25746 0.27028 0.27415 0.28052 Eigenvalues --- 0.30104 0.32000 0.32905 0.32976 0.33014 Eigenvalues --- 0.33182 0.33195 0.33359 0.33381 0.33835 Eigenvalues --- 0.34374 0.34772 0.35909 0.36215 0.36248 Eigenvalues --- 0.38990 0.39050 0.51772 RFO step: Lambda=-5.08761735D-04 EMin= 3.65911654D-03 Quartic linear search produced a step of 0.16918. Iteration 1 RMS(Cart)= 0.00719054 RMS(Int)= 0.00008114 Iteration 2 RMS(Cart)= 0.00004980 RMS(Int)= 0.00006293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R2 2.52445 0.00257 -0.00176 0.00620 0.00438 2.52883 R3 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R4 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R5 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R6 2.92521 -0.00016 -0.00169 0.00066 -0.00101 2.92420 R7 2.93676 0.00115 0.00241 0.00265 0.00506 2.94182 R8 2.06940 -0.00053 -0.00300 -0.00001 -0.00300 2.06640 R9 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R10 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R11 2.06940 -0.00053 -0.00300 -0.00001 -0.00300 2.06640 R12 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R13 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R14 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R15 2.92521 -0.00016 -0.00169 0.00066 -0.00101 2.92420 R16 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R17 2.92934 0.00011 -0.00273 0.00526 0.00253 2.93187 R18 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R19 2.71338 -0.00507 -0.00259 -0.01317 -0.01578 2.69759 R20 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R21 2.71338 -0.00507 -0.00259 -0.01317 -0.01578 2.69759 R22 2.06510 0.00160 -0.00175 0.00659 0.00484 2.06994 R23 2.06819 0.00225 -0.00150 0.00870 0.00720 2.07539 R24 2.68713 -0.00398 -0.00572 -0.00941 -0.01508 2.67205 R25 2.68713 -0.00398 -0.00572 -0.00941 -0.01508 2.67205 A1 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A2 2.10723 0.00143 0.00511 0.00592 0.01102 2.11826 A3 2.18077 -0.00140 -0.00411 -0.00871 -0.01282 2.16795 A4 1.88612 0.00029 0.00232 0.00020 0.00250 1.88862 A5 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A6 1.90229 -0.00003 0.00018 -0.00154 -0.00134 1.90095 A7 1.93885 0.00019 -0.00184 0.00175 -0.00008 1.93876 A8 1.85719 -0.00085 0.00114 -0.00791 -0.00679 1.85040 A9 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A10 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A11 1.90826 -0.00025 0.00029 -0.00369 -0.00339 1.90487 A12 1.91542 -0.00019 -0.00180 -0.00204 -0.00384 1.91158 A13 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A14 1.93639 -0.00003 0.00034 -0.00149 -0.00116 1.93522 A15 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A16 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A17 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A18 1.93639 -0.00003 0.00034 -0.00149 -0.00116 1.93522 A19 1.90826 -0.00025 0.00029 -0.00369 -0.00339 1.90487 A20 1.91542 -0.00019 -0.00180 -0.00204 -0.00384 1.91158 A21 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A22 1.88612 0.00029 0.00232 0.00020 0.00250 1.88862 A23 1.93885 0.00019 -0.00184 0.00175 -0.00008 1.93876 A24 1.85719 -0.00085 0.00114 -0.00791 -0.00679 1.85040 A25 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A26 1.90229 -0.00003 0.00018 -0.00154 -0.00134 1.90095 A27 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A28 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A29 2.18077 -0.00140 -0.00411 -0.00871 -0.01282 2.16795 A30 2.10723 0.00143 0.00511 0.00592 0.01102 2.11826 A31 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A32 1.91442 -0.00036 -0.00697 0.00027 -0.00697 1.90744 A33 1.98562 0.00004 0.00622 -0.00610 0.00010 1.98572 A34 1.96312 -0.00019 -0.00525 -0.00185 -0.00733 1.95578 A35 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83174 A36 1.85559 0.00078 0.00712 0.00761 0.01488 1.87048 A37 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A38 1.91442 -0.00036 -0.00697 0.00027 -0.00697 1.90744 A39 1.98562 0.00004 0.00622 -0.00610 0.00010 1.98572 A40 1.96312 -0.00019 -0.00525 -0.00185 -0.00733 1.95578 A41 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83174 A42 1.85559 0.00078 0.00712 0.00761 0.01488 1.87048 A43 1.95449 -0.00240 -0.01199 -0.01947 -0.03143 1.92305 A44 1.88913 0.00061 0.00281 0.00615 0.00878 1.89791 A45 1.88913 0.00061 0.00281 0.00615 0.00878 1.89791 A46 1.92409 0.00046 0.00150 0.00396 0.00536 1.92945 A47 1.92409 0.00046 0.00150 0.00396 0.00536 1.92945 A48 1.88089 0.00036 0.00438 -0.00001 0.00428 1.88517 A49 1.88983 0.00050 -0.00174 0.00341 0.00172 1.89155 A50 1.88983 0.00050 -0.00174 0.00341 0.00172 1.89155 D1 1.01395 -0.00042 0.00130 -0.00602 -0.00472 1.00924 D2 -3.12371 0.00003 0.00091 -0.00189 -0.00096 -3.12466 D3 -0.99750 0.00044 -0.00136 0.00401 0.00265 -0.99485 D4 -2.12567 -0.00044 0.00166 -0.00703 -0.00537 -2.13103 D5 0.01986 0.00001 0.00127 -0.00289 -0.00161 0.01825 D6 2.14607 0.00042 -0.00099 0.00300 0.00200 2.14807 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.13952 -0.00002 0.00038 -0.00108 -0.00070 -3.14023 D9 3.13952 0.00002 -0.00038 0.00108 0.00070 3.14023 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.96069 0.00027 -0.00088 0.00560 0.00471 -0.95598 D12 1.16321 0.00021 0.00087 0.00399 0.00483 1.16805 D13 -3.08769 0.00032 0.00106 0.00673 0.00776 -3.07993 D14 -3.11990 -0.00004 -0.00188 0.00092 -0.00094 -3.12083 D15 -0.99599 -0.00011 -0.00013 -0.00069 -0.00081 -0.99680 D16 1.03629 0.00001 0.00006 0.00205 0.00211 1.03840 D17 1.08016 -0.00006 0.00103 -0.00017 0.00090 1.08106 D18 -3.07912 -0.00012 0.00278 -0.00178 0.00102 -3.07810 D19 -1.04684 0.00000 0.00297 0.00096 0.00395 -1.04289 D20 0.94765 -0.00020 0.00155 -0.00414 -0.00260 0.94505 D21 3.10950 -0.00043 -0.01064 -0.00462 -0.01514 3.09436 D22 -1.09809 0.00033 -0.00229 0.00127 -0.00103 -1.09913 D23 -1.08239 -0.00008 -0.00184 0.00059 -0.00129 -1.08367 D24 1.07946 -0.00031 -0.01403 0.00010 -0.01383 1.06563 D25 -3.12813 0.00045 -0.00567 0.00599 0.00028 -3.12785 D26 3.10196 0.00000 0.00087 0.00088 0.00173 3.10369 D27 -1.01938 -0.00024 -0.01132 0.00040 -0.01081 -1.03019 D28 1.05622 0.00053 -0.00297 0.00629 0.00329 1.05951 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.10612 -0.00021 0.00058 -0.00320 -0.00263 2.10349 D31 -2.11431 0.00015 0.00325 0.00143 0.00468 -2.10963 D32 -2.10613 0.00021 -0.00058 0.00320 0.00263 -2.10349 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.06275 0.00036 0.00267 0.00463 0.00732 2.07006 D35 2.11431 -0.00015 -0.00325 -0.00143 -0.00468 2.10963 D36 -2.06275 -0.00036 -0.00267 -0.00463 -0.00731 -2.07006 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.96069 -0.00027 0.00088 -0.00560 -0.00471 0.95598 D39 3.11990 0.00004 0.00188 -0.00092 0.00094 3.12083 D40 -1.08016 0.00006 -0.00103 0.00017 -0.00090 -1.08106 D41 -1.16321 -0.00021 -0.00087 -0.00399 -0.00483 -1.16805 D42 0.99599 0.00011 0.00013 0.00069 0.00081 0.99681 D43 3.07912 0.00012 -0.00278 0.00178 -0.00102 3.07810 D44 3.08769 -0.00032 -0.00106 -0.00673 -0.00776 3.07993 D45 -1.03629 -0.00001 -0.00006 -0.00205 -0.00211 -1.03840 D46 1.04684 0.00000 -0.00297 -0.00096 -0.00395 1.04289 D47 -1.01395 0.00042 -0.00130 0.00602 0.00471 -1.00924 D48 2.12567 0.00044 -0.00166 0.00703 0.00537 2.13103 D49 3.12371 -0.00003 -0.00091 0.00188 0.00096 3.12466 D50 -0.01986 -0.00001 -0.00127 0.00289 0.00161 -0.01825 D51 0.99750 -0.00044 0.00136 -0.00401 -0.00265 0.99485 D52 -2.14607 -0.00042 0.00099 -0.00300 -0.00200 -2.14807 D53 1.08239 0.00008 0.00184 -0.00059 0.00129 1.08367 D54 -1.07946 0.00031 0.01403 -0.00010 0.01383 -1.06563 D55 3.12813 -0.00045 0.00567 -0.00599 -0.00028 3.12785 D56 -0.94765 0.00020 -0.00155 0.00414 0.00260 -0.94505 D57 -3.10949 0.00043 0.01064 0.00462 0.01514 -3.09435 D58 1.09810 -0.00033 0.00229 -0.00127 0.00103 1.09913 D59 -3.10196 0.00000 -0.00087 -0.00089 -0.00173 -3.10369 D60 1.01938 0.00024 0.01132 -0.00040 0.01081 1.03019 D61 -1.05622 -0.00053 0.00297 -0.00629 -0.00330 -1.05951 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.13297 0.00033 0.01342 -0.00085 0.01250 -2.12047 D64 2.13888 -0.00013 0.00727 -0.00747 -0.00022 2.13866 D65 2.13297 -0.00033 -0.01342 0.00085 -0.01250 2.12047 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.01133 -0.00046 -0.00616 -0.00662 -0.01272 -2.02406 D68 -2.13889 0.00013 -0.00727 0.00747 0.00023 -2.13866 D69 2.01133 0.00046 0.00616 0.00662 0.01273 2.02405 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.84463 -0.00018 -0.00529 0.00018 -0.00512 -1.84975 D72 0.24508 -0.00013 -0.00242 -0.00193 -0.00430 0.24078 D73 2.32968 -0.00029 -0.00491 -0.00170 -0.00676 2.32292 D74 1.84463 0.00018 0.00529 -0.00018 0.00512 1.84975 D75 -0.24507 0.00013 0.00242 0.00193 0.00430 -0.24078 D76 -2.32967 0.00029 0.00491 0.00170 0.00675 -2.32292 D77 -2.44814 -0.00119 -0.00395 -0.00743 -0.01149 -2.45964 D78 1.69189 0.00109 0.00812 0.01017 0.01836 1.71024 D79 -0.40874 0.00004 0.00290 0.00304 0.00593 -0.40282 D80 2.44814 0.00119 0.00395 0.00743 0.01149 2.45963 D81 -1.69189 -0.00109 -0.00812 -0.01017 -0.01836 -1.71025 D82 0.40874 -0.00004 -0.00290 -0.00304 -0.00593 0.40282 Item Value Threshold Converged? Maximum Force 0.005066 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029409 0.001800 NO RMS Displacement 0.007204 0.001200 NO Predicted change in Energy=-3.565589D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133629 1.616575 0.016977 2 6 0 -0.026227 0.991375 -1.355926 3 6 0 1.281609 1.507308 -2.024481 4 6 0 1.281609 3.064051 -2.024477 5 6 0 -0.026229 3.579979 -1.355920 6 6 0 -0.133630 2.954773 0.016980 7 1 0 -0.202524 1.005231 0.913402 8 1 0 -0.046019 -0.101046 -1.322032 9 1 0 2.143060 1.114009 -1.477725 10 1 0 2.143058 3.457348 -1.477718 11 1 0 -0.046021 4.672400 -1.322022 12 1 0 -0.202525 3.566113 0.913408 13 1 0 1.349502 3.455123 -3.047403 14 1 0 1.349502 1.116240 -3.047410 15 6 0 -1.188850 3.061417 -2.235644 16 6 0 -1.188850 1.509940 -2.235646 17 6 0 -3.089726 2.285677 -1.189318 18 1 0 -1.089381 3.473012 -3.246521 19 1 0 -1.089382 1.098348 -3.246525 20 1 0 -4.153199 2.285676 -1.451720 21 1 0 -2.968781 2.285676 -0.097751 22 8 0 -2.481947 3.429708 -1.756027 23 8 0 -2.481946 1.141647 -1.756029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512373 0.000000 3 C 2.486441 1.556788 0.000000 4 C 2.874998 2.540350 1.556743 0.000000 5 C 2.398194 2.588603 2.540350 1.556788 0.000000 6 C 1.338198 2.398194 2.874999 2.486440 1.512373 7 H 1.087228 2.276208 3.329548 3.882334 3.436601 8 H 2.179643 1.093126 2.200644 3.503407 3.681234 9 H 2.769480 2.176161 1.093491 2.200840 3.286587 10 H 3.287227 3.286586 2.200840 1.093491 2.176161 11 H 3.337463 3.681234 3.503407 2.200644 1.093126 12 H 2.146866 3.436601 3.882334 3.329547 2.276208 13 H 3.869155 3.289951 2.201128 1.097236 2.183882 14 H 3.440999 2.183881 1.097236 2.201128 3.289951 15 C 2.876692 2.531929 2.926263 2.479469 1.547420 16 C 2.489814 1.547420 2.479469 2.926263 2.531929 17 C 3.262109 3.329865 4.517956 4.517956 3.329864 18 H 3.874305 3.295932 3.313453 2.698562 2.171659 19 H 3.439835 2.171660 2.698563 3.313455 3.295933 20 H 4.331479 4.326232 5.520059 5.520059 4.326232 21 H 2.915295 3.452078 4.731169 4.731168 3.452075 22 O 3.456240 3.483692 4.234625 3.790795 2.492633 23 O 2.980553 2.492633 3.790795 4.234625 3.483690 6 7 8 9 10 6 C 0.000000 7 H 2.146866 0.000000 8 H 3.337463 2.499102 0.000000 9 H 3.287228 3.351281 2.508518 0.000000 10 H 2.769478 4.151155 4.180725 2.343339 0.000000 11 H 2.179643 4.297644 4.773446 4.180726 2.508518 12 H 1.087228 2.560881 4.297643 4.151156 3.351279 13 H 3.440999 4.909046 4.191745 2.928215 1.758877 14 H 3.869155 4.255483 2.531045 1.758877 2.928215 15 C 2.489814 3.888088 3.484526 3.932996 3.439887 16 C 2.876692 3.338274 2.176242 3.439887 3.932997 17 C 3.262109 3.794326 3.870170 5.370105 5.370104 18 H 3.439835 4.917460 4.191199 4.375181 3.684776 19 H 3.874305 4.254431 2.496162 3.684776 4.375183 20 H 4.331478 4.779244 4.752072 6.404401 6.404400 21 H 2.915294 3.211565 3.967095 5.422919 5.422916 22 O 2.980556 4.266112 4.311418 5.179827 4.633454 23 O 3.456237 3.512867 2.768823 4.633454 5.179825 11 12 13 14 15 11 H 0.000000 12 H 2.499102 0.000000 13 H 2.531045 4.255482 0.000000 14 H 4.191744 4.909046 2.338883 0.000000 15 C 2.176242 3.338275 2.693917 3.299379 0.000000 16 C 3.484526 3.888087 3.299381 2.693916 1.551477 17 C 3.870168 3.794325 4.952457 4.952457 2.304322 18 H 2.496162 4.254431 2.447063 3.397377 1.095982 19 H 4.191200 4.917460 3.397381 2.447064 2.210297 20 H 4.752071 4.779243 5.847523 5.847522 3.162859 21 H 3.967092 3.211562 5.358696 5.358696 2.887995 22 O 2.768823 3.512870 4.043303 4.658304 1.427505 23 O 4.311416 4.266109 4.658306 4.043303 2.363820 16 17 18 19 20 16 C 0.000000 17 C 2.304322 0.000000 18 H 2.210297 3.105355 0.000000 19 H 1.095982 3.105354 2.374664 0.000000 20 H 3.162859 1.095367 3.744070 3.744068 0.000000 21 H 2.887995 1.098247 3.854434 3.854434 1.798910 22 O 2.363820 1.413988 2.040266 3.097751 2.048046 23 O 1.427505 1.413988 3.097752 2.040267 2.048046 21 22 23 21 H 0.000000 22 O 2.072606 0.000000 23 O 2.072606 2.288061 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 0.629712 -0.669101 1.480694 2 6 0 0.728907 -1.294302 0.107175 3 6 0 2.032724 -0.778370 -0.569185 4 6 0 2.032724 0.778373 -0.569182 5 6 0 0.728905 1.294301 0.107178 6 6 0 0.629711 0.669097 1.480696 7 1 0 0.566175 -1.280444 2.377516 8 1 0 0.709318 -2.386723 0.141187 9 1 0 2.897427 -1.171669 -0.027587 10 1 0 2.897426 1.171670 -0.027582 11 1 0 0.709316 2.386723 0.141193 12 1 0 0.566174 1.280437 2.377519 13 1 0 2.094503 1.169445 -1.592497 14 1 0 2.094502 -1.169438 -1.592501 15 6 0 -0.438953 0.775739 -0.765581 16 6 0 -0.438953 -0.775738 -0.765582 17 6 0 -2.333542 0.000000 0.292086 18 1 0 -0.345527 1.187334 -1.777035 19 1 0 -0.345528 -1.187331 -1.777037 20 1 0 -3.398564 -0.000001 0.036045 21 1 0 -2.206075 0.000000 1.382911 22 8 0 -1.729161 1.144031 -0.278246 23 8 0 -1.729160 -1.144031 -0.278245 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387964 1.1642225 1.0614588 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1335465990 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\endo_Product_optmin_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585670298 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160818 -0.001030060 -0.000226038 2 6 0.000287420 0.000623957 0.000754654 3 6 -0.000020417 0.000312565 -0.000024968 4 6 -0.000020441 -0.000312561 -0.000024944 5 6 0.000287481 -0.000623923 0.000754638 6 6 0.000160756 0.001030045 -0.000226050 7 1 -0.000027299 0.000409684 -0.000182536 8 1 -0.000008606 -0.000485936 0.000036108 9 1 0.000461650 0.000083639 0.000175172 10 1 0.000461654 -0.000083637 0.000175155 11 1 -0.000008611 0.000485910 0.000036110 12 1 -0.000027300 -0.000409672 -0.000182517 13 1 0.000016218 -0.000056614 -0.000164593 14 1 0.000016214 0.000056615 -0.000164593 15 6 -0.001285313 0.001192320 0.000417992 16 6 -0.001285263 -0.001192340 0.000417989 17 6 -0.000269864 -0.000000045 -0.000765344 18 1 -0.000100920 0.000153439 -0.000575660 19 1 -0.000100920 -0.000153440 -0.000575639 20 1 -0.000711141 0.000000001 -0.000119236 21 1 -0.000104497 0.000000013 0.000759364 22 8 0.001059214 -0.001003772 -0.000147515 23 8 0.001059168 0.001003814 -0.000147548 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285313 RMS 0.000528783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845421 RMS 0.000256500 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= -3.76D-04 DEPred=-3.57D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 8.4853D-01 2.5721D-01 Trust test= 1.05D+00 RLast= 8.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01272 0.01620 Eigenvalues --- 0.01843 0.01963 0.02915 0.03162 0.03711 Eigenvalues --- 0.04253 0.04478 0.04622 0.04842 0.04889 Eigenvalues --- 0.04941 0.05011 0.05488 0.06542 0.06947 Eigenvalues --- 0.07467 0.07569 0.07740 0.07809 0.08308 Eigenvalues --- 0.08389 0.08822 0.09071 0.09870 0.10130 Eigenvalues --- 0.11744 0.12150 0.12377 0.14941 0.16000 Eigenvalues --- 0.16846 0.18518 0.20518 0.23413 0.24226 Eigenvalues --- 0.25537 0.25599 0.27294 0.27656 0.28067 Eigenvalues --- 0.30092 0.32585 0.32905 0.33014 0.33094 Eigenvalues --- 0.33181 0.33195 0.33357 0.33381 0.33835 Eigenvalues --- 0.34083 0.35495 0.35902 0.36215 0.36487 Eigenvalues --- 0.37867 0.39061 0.51517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.24266464D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07040 -0.07040 Iteration 1 RMS(Cart)= 0.00577456 RMS(Int)= 0.00002401 Iteration 2 RMS(Cart)= 0.00002851 RMS(Int)= 0.00000537 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R2 2.52883 0.00035 0.00031 0.00052 0.00082 2.52965 R3 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R4 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94355 R5 2.06571 0.00049 -0.00002 0.00126 0.00124 2.06695 R6 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R7 2.94182 -0.00027 0.00036 -0.00129 -0.00093 2.94089 R8 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R9 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R10 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94355 R11 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R12 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R13 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R14 2.06571 0.00049 -0.00002 0.00126 0.00124 2.06695 R15 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R16 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R17 2.93187 0.00063 0.00018 0.00268 0.00285 2.93472 R18 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R19 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 R20 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R21 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 R22 2.06994 0.00072 0.00034 0.00211 0.00245 2.07239 R23 2.07539 0.00075 0.00051 0.00221 0.00272 2.07810 R24 2.67205 -0.00006 -0.00106 -0.00050 -0.00156 2.67049 R25 2.67205 -0.00006 -0.00106 -0.00050 -0.00156 2.67049 A1 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A2 2.11826 0.00021 0.00078 0.00184 0.00262 2.12088 A3 2.16795 -0.00028 -0.00090 -0.00194 -0.00285 2.16511 A4 1.88862 -0.00017 0.00018 -0.00061 -0.00043 1.88819 A5 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A6 1.90095 0.00010 -0.00009 0.00045 0.00035 1.90131 A7 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A8 1.85040 0.00011 -0.00048 0.00114 0.00066 1.85106 A9 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A10 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A11 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A12 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A13 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A14 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A15 1.86420 0.00004 0.00041 0.00052 0.00093 1.86512 A16 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A17 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A18 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A19 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A20 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A21 1.86420 0.00004 0.00041 0.00052 0.00093 1.86512 A22 1.88862 -0.00017 0.00018 -0.00061 -0.00043 1.88819 A23 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A24 1.85040 0.00011 -0.00048 0.00114 0.00066 1.85106 A25 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A26 1.90095 0.00010 -0.00009 0.00044 0.00035 1.90131 A27 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A28 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A29 2.16795 -0.00028 -0.00090 -0.00194 -0.00285 2.16511 A30 2.11826 0.00021 0.00078 0.00184 0.00262 2.12088 A31 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A32 1.90744 0.00001 -0.00049 0.00027 -0.00023 1.90722 A33 1.98572 0.00045 0.00001 0.00326 0.00328 1.98900 A34 1.95578 0.00007 -0.00052 -0.00088 -0.00139 1.95439 A35 1.83174 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A36 1.87048 -0.00010 0.00105 -0.00091 0.00014 1.87062 A37 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A38 1.90744 0.00001 -0.00049 0.00027 -0.00023 1.90722 A39 1.98572 0.00045 0.00001 0.00326 0.00328 1.98900 A40 1.95578 0.00007 -0.00052 -0.00088 -0.00139 1.95439 A41 1.83174 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A42 1.87048 -0.00010 0.00105 -0.00091 0.00014 1.87062 A43 1.92305 -0.00013 -0.00221 -0.00172 -0.00393 1.91913 A44 1.89791 0.00027 0.00062 0.00143 0.00204 1.89995 A45 1.89791 0.00027 0.00062 0.00143 0.00204 1.89995 A46 1.92945 0.00011 0.00038 0.00007 0.00045 1.92991 A47 1.92945 0.00011 0.00038 0.00007 0.00046 1.92991 A48 1.88517 -0.00064 0.00030 -0.00121 -0.00094 1.88423 A49 1.89155 0.00064 0.00012 0.00447 0.00456 1.89611 A50 1.89155 0.00064 0.00012 0.00447 0.00456 1.89611 D1 1.00924 0.00001 -0.00033 0.00042 0.00009 1.00933 D2 -3.12466 -0.00003 -0.00007 -0.00049 -0.00056 -3.12522 D3 -0.99485 -0.00008 0.00019 -0.00083 -0.00064 -0.99548 D4 -2.13103 0.00002 -0.00038 -0.00094 -0.00132 -2.13236 D5 0.01825 -0.00002 -0.00011 -0.00186 -0.00197 0.01628 D6 2.14807 -0.00007 0.00014 -0.00219 -0.00205 2.14602 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14023 0.00001 -0.00005 -0.00141 -0.00146 3.14150 D9 3.14023 -0.00001 0.00005 0.00141 0.00146 -3.14150 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95598 0.00001 0.00033 -0.00030 0.00004 -0.95594 D12 1.16805 -0.00013 0.00034 -0.00142 -0.00108 1.16697 D13 -3.07993 0.00001 0.00055 0.00063 0.00117 -3.07876 D14 -3.12083 0.00008 -0.00007 0.00069 0.00063 -3.12020 D15 -0.99680 -0.00006 -0.00006 -0.00043 -0.00049 -0.99729 D16 1.03840 0.00008 0.00015 0.00162 0.00177 1.04017 D17 1.08106 0.00010 0.00006 0.00051 0.00057 1.08163 D18 -3.07810 -0.00004 0.00007 -0.00062 -0.00054 -3.07864 D19 -1.04289 0.00010 0.00028 0.00143 0.00171 -1.04118 D20 0.94505 -0.00005 -0.00018 0.00021 0.00003 0.94507 D21 3.09436 -0.00007 -0.00107 -0.00132 -0.00238 3.09197 D22 -1.09913 0.00010 -0.00007 -0.00014 -0.00021 -1.09933 D23 -1.08367 0.00004 -0.00009 0.00011 0.00001 -1.08366 D24 1.06563 0.00003 -0.00097 -0.00142 -0.00239 1.06324 D25 -3.12785 0.00020 0.00002 -0.00025 -0.00022 -3.12807 D26 3.10369 -0.00004 0.00012 -0.00015 -0.00003 3.10366 D27 -1.03019 -0.00005 -0.00076 -0.00168 -0.00244 -1.03263 D28 1.05951 0.00012 0.00023 -0.00050 -0.00026 1.05925 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.10349 0.00009 -0.00019 0.00133 0.00114 2.10463 D31 -2.10963 -0.00002 0.00033 0.00010 0.00043 -2.10920 D32 -2.10349 -0.00009 0.00019 -0.00133 -0.00114 -2.10464 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.07006 -0.00011 0.00052 -0.00123 -0.00071 2.06935 D35 2.10963 0.00002 -0.00033 -0.00010 -0.00043 2.10920 D36 -2.07006 0.00011 -0.00051 0.00123 0.00072 -2.06935 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.95598 -0.00001 -0.00033 0.00030 -0.00004 0.95594 D39 3.12083 -0.00008 0.00007 -0.00069 -0.00063 3.12020 D40 -1.08106 -0.00010 -0.00006 -0.00051 -0.00057 -1.08163 D41 -1.16805 0.00013 -0.00034 0.00142 0.00108 -1.16697 D42 0.99681 0.00006 0.00006 0.00043 0.00049 0.99729 D43 3.07810 0.00004 -0.00007 0.00062 0.00054 3.07864 D44 3.07993 -0.00001 -0.00055 -0.00063 -0.00117 3.07876 D45 -1.03840 -0.00008 -0.00015 -0.00162 -0.00177 -1.04017 D46 1.04289 -0.00010 -0.00028 -0.00143 -0.00171 1.04118 D47 -1.00924 -0.00001 0.00033 -0.00042 -0.00009 -1.00933 D48 2.13103 -0.00002 0.00038 0.00094 0.00132 2.13236 D49 3.12466 0.00003 0.00007 0.00049 0.00056 3.12522 D50 -0.01825 0.00002 0.00011 0.00186 0.00197 -0.01628 D51 0.99485 0.00008 -0.00019 0.00083 0.00064 0.99548 D52 -2.14807 0.00007 -0.00014 0.00219 0.00205 -2.14602 D53 1.08367 -0.00004 0.00009 -0.00011 -0.00001 1.08366 D54 -1.06563 -0.00003 0.00097 0.00142 0.00239 -1.06324 D55 3.12785 -0.00020 -0.00002 0.00025 0.00022 3.12807 D56 -0.94505 0.00005 0.00018 -0.00021 -0.00003 -0.94507 D57 -3.09435 0.00007 0.00107 0.00132 0.00238 -3.09197 D58 1.09913 -0.00010 0.00007 0.00014 0.00021 1.09934 D59 -3.10369 0.00004 -0.00012 0.00015 0.00003 -3.10366 D60 1.03019 0.00005 0.00076 0.00168 0.00244 1.03263 D61 -1.05951 -0.00012 -0.00023 0.00050 0.00026 -1.05925 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12047 0.00005 0.00088 0.00090 0.00178 -2.11870 D64 2.13866 0.00029 -0.00002 0.00288 0.00287 2.14153 D65 2.12047 -0.00005 -0.00088 -0.00089 -0.00177 2.11870 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02406 0.00024 -0.00090 0.00199 0.00109 -2.02296 D68 -2.13866 -0.00029 0.00002 -0.00288 -0.00287 -2.14153 D69 2.02405 -0.00024 0.00090 -0.00199 -0.00109 2.02296 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.84975 0.00005 -0.00036 -0.00748 -0.00785 -1.85760 D72 0.24078 -0.00007 -0.00030 -0.00737 -0.00768 0.23310 D73 2.32292 -0.00017 -0.00048 -0.00923 -0.00972 2.31320 D74 1.84975 -0.00005 0.00036 0.00748 0.00785 1.85760 D75 -0.24078 0.00007 0.00030 0.00737 0.00768 -0.23310 D76 -2.32292 0.00017 0.00048 0.00923 0.00972 -2.31320 D77 -2.45964 0.00016 -0.00081 0.01125 0.01044 -2.44920 D78 1.71024 0.00008 0.00129 0.01241 0.01370 1.72394 D79 -0.40282 0.00028 0.00042 0.01305 0.01346 -0.38936 D80 2.45963 -0.00016 0.00081 -0.01125 -0.01044 2.44920 D81 -1.71025 -0.00008 -0.00129 -0.01241 -0.01370 -1.72394 D82 0.40282 -0.00028 -0.00042 -0.01305 -0.01346 0.38936 Item Value Threshold Converged? Maximum Force 0.000845 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.045469 0.001800 NO RMS Displacement 0.005774 0.001200 NO Predicted change in Energy=-3.115219D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127360 1.616357 0.018351 2 6 0 -0.023763 0.991246 -1.353811 3 6 0 1.283199 1.507554 -2.025804 4 6 0 1.283198 3.063804 -2.025800 5 6 0 -0.023764 3.580109 -1.353805 6 6 0 -0.127361 2.954991 0.018353 7 1 0 -0.195235 1.007823 0.916226 8 1 0 -0.042944 -0.101828 -1.319405 9 1 0 2.147568 1.115993 -1.481426 10 1 0 2.147567 3.455363 -1.481420 11 1 0 -0.042946 4.673182 -1.319395 12 1 0 -0.195236 3.563522 0.916232 13 1 0 1.348278 3.453868 -3.049435 14 1 0 1.348278 1.117495 -3.049440 15 6 0 -1.190392 3.062172 -2.231587 16 6 0 -1.190391 1.509185 -2.231590 17 6 0 -3.098112 2.285676 -1.194456 18 1 0 -1.091739 3.472689 -3.243951 19 1 0 -1.091740 1.098672 -3.243955 20 1 0 -4.160013 2.285676 -1.468382 21 1 0 -2.992842 2.285675 -0.099821 22 8 0 -2.482387 3.428650 -1.752603 23 8 0 -2.482386 1.142704 -1.752605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511398 0.000000 3 C 2.485977 1.557657 0.000000 4 C 2.874601 2.540712 1.556251 0.000000 5 C 2.397887 2.588863 2.540712 1.557657 0.000000 6 C 1.338634 2.397887 2.874601 2.485977 1.511398 7 H 1.086785 2.276565 3.330321 3.881796 3.434982 8 H 2.179192 1.093783 2.201763 3.504122 3.682147 9 H 2.770378 2.178652 1.093984 2.199419 3.286767 10 H 3.287331 3.286766 2.199419 1.093984 2.178652 11 H 3.337794 3.682147 3.504122 2.201763 1.093783 12 H 2.145285 3.434982 3.881797 3.330321 2.276565 13 H 3.868496 3.289703 2.200044 1.097366 2.184856 14 H 3.440598 2.184856 1.097366 2.200044 3.289702 15 C 2.877957 2.533821 2.928794 2.482136 1.549122 16 C 2.490733 1.549122 2.482136 2.928794 2.533821 17 C 3.277843 3.339546 4.526864 4.526864 3.339545 18 H 3.875384 3.297084 3.314509 2.700260 2.173651 19 H 3.441027 2.173651 2.700261 3.314510 3.297085 20 H 4.349788 4.335579 5.526731 5.526731 4.335579 21 H 2.944985 3.473251 4.753883 4.753883 3.473249 22 O 3.459311 3.484940 4.236141 3.793070 2.495357 23 O 2.984423 2.495357 3.793070 4.236140 3.484939 6 7 8 9 10 6 C 0.000000 7 H 2.145285 0.000000 8 H 3.337793 2.500513 0.000000 9 H 3.287332 3.353977 2.511510 0.000000 10 H 2.770377 4.150648 4.180692 2.339369 0.000000 11 H 2.179192 4.296051 4.775009 4.180693 2.511510 12 H 1.086785 2.555699 4.296051 4.150650 3.353977 13 H 3.440598 4.908364 4.191834 2.926290 1.759981 14 H 3.868496 4.256873 2.532838 1.759981 2.926290 15 C 2.490733 3.888369 3.487063 3.936029 3.443736 16 C 2.877956 3.339228 2.178090 3.443736 3.936030 17 C 3.277842 3.809801 3.879412 5.382162 5.382162 18 H 3.441027 4.917963 4.192972 4.376485 3.687807 19 H 3.875384 4.256652 2.499012 3.687807 4.376486 20 H 4.349787 4.799869 4.761579 6.415132 6.415131 21 H 2.944984 3.239115 3.986158 5.449844 5.449843 22 O 2.984424 4.267800 4.313098 5.182509 4.637966 23 O 3.459309 3.517374 2.772616 4.637966 5.182509 11 12 13 14 15 11 H 0.000000 12 H 2.500513 0.000000 13 H 2.532838 4.256873 0.000000 14 H 4.191833 4.908364 2.336372 0.000000 15 C 2.178090 3.339229 2.695764 3.300833 0.000000 16 C 3.487062 3.888369 3.300834 2.695764 1.552987 17 C 3.879411 3.809800 4.957419 4.957419 2.306075 18 H 2.499012 4.256652 2.447831 3.396830 1.096876 19 H 4.192973 4.917963 3.396833 2.447831 2.211324 20 H 4.761578 4.799868 5.848562 5.848561 3.162923 21 H 3.986155 3.239113 5.376822 5.376822 2.897620 22 O 2.772616 3.517375 4.044305 4.658027 1.425828 23 O 4.313097 4.267798 4.658029 4.044305 2.362843 16 17 18 19 20 16 C 0.000000 17 C 2.306075 0.000000 18 H 2.211324 3.104023 0.000000 19 H 1.096876 3.104023 2.374017 0.000000 20 H 3.162923 1.096663 3.738442 3.738441 0.000000 21 H 2.897620 1.099685 3.861184 3.861184 1.798680 22 O 2.362843 1.413164 2.039598 3.096261 2.049780 23 O 1.425828 1.413165 3.096262 2.039598 2.049781 21 22 23 21 H 0.000000 22 O 2.073317 0.000000 23 O 2.073317 2.285945 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 0.636762 -0.669318 1.480460 2 6 0 0.730985 -1.294432 0.107624 3 6 0 2.033327 -0.778124 -0.573280 4 6 0 2.033326 0.778126 -0.573278 5 6 0 0.730984 1.294431 0.107626 6 6 0 0.636761 0.669316 1.480462 7 1 0 0.575021 -1.277852 2.378780 8 1 0 0.712039 -2.387505 0.142161 9 1 0 2.901394 -1.169684 -0.034819 10 1 0 2.901393 1.169685 -0.034815 11 1 0 0.712038 2.387505 0.142165 12 1 0 0.575020 1.277847 2.378782 13 1 0 2.091413 1.168188 -1.597334 14 1 0 2.091413 -1.168184 -1.597337 15 6 0 -0.441611 0.776494 -0.762166 16 6 0 -0.441611 -0.776493 -0.762167 17 6 0 -2.342204 0.000000 0.287972 18 1 0 -0.349876 1.187010 -1.775180 19 1 0 -0.349876 -1.187008 -1.775182 20 1 0 -3.405951 0.000000 0.021304 21 1 0 -2.229460 0.000000 1.381862 22 8 0 -1.730305 1.142973 -0.274369 23 8 0 -1.730305 -1.142973 -0.274369 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401200 1.1612029 1.0588845 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8119154646 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\endo_Product_optmin_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000690 0.000000 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585700994 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130989 -0.000139836 -0.000073732 2 6 0.000091323 -0.000002571 0.000342715 3 6 -0.000250304 0.000136884 -0.000058881 4 6 -0.000250303 -0.000136889 -0.000058874 5 6 0.000091330 0.000002591 0.000342715 6 6 -0.000130967 0.000139827 -0.000073738 7 1 0.000003245 0.000024537 -0.000076627 8 1 0.000005197 -0.000089895 -0.000029077 9 1 0.000019214 -0.000070099 0.000044320 10 1 0.000019217 0.000070102 0.000044315 11 1 0.000005197 0.000089889 -0.000029075 12 1 0.000003243 -0.000024531 -0.000076622 13 1 0.000038977 0.000046485 -0.000024527 14 1 0.000038982 -0.000046480 -0.000024528 15 6 -0.000250499 0.000267684 -0.000239651 16 6 -0.000250486 -0.000267693 -0.000239637 17 6 -0.000236571 -0.000000022 0.000267483 18 1 -0.000015762 0.000036008 -0.000066664 19 1 -0.000015759 -0.000036015 -0.000066653 20 1 0.000063142 -0.000000004 -0.000272947 21 1 0.000110169 0.000000003 0.000057613 22 8 0.000521216 0.000199949 0.000156046 23 8 0.000521187 -0.000199924 0.000156026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521216 RMS 0.000163680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389092 RMS 0.000088602 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= -3.07D-05 DEPred=-3.12D-05 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 8.4853D-01 1.2488D-01 Trust test= 9.85D-01 RLast= 4.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01053 0.01165 0.01621 Eigenvalues --- 0.01839 0.01966 0.03039 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04833 0.04886 Eigenvalues --- 0.04944 0.05006 0.05552 0.06534 0.06860 Eigenvalues --- 0.07468 0.07565 0.07737 0.07811 0.08233 Eigenvalues --- 0.08376 0.08836 0.09662 0.10132 0.10201 Eigenvalues --- 0.11744 0.12148 0.12403 0.15061 0.16000 Eigenvalues --- 0.16866 0.18519 0.21746 0.23609 0.24235 Eigenvalues --- 0.25347 0.25538 0.27289 0.28069 0.28749 Eigenvalues --- 0.29837 0.32514 0.32905 0.33014 0.33088 Eigenvalues --- 0.33192 0.33195 0.33348 0.33381 0.33759 Eigenvalues --- 0.33925 0.34909 0.35921 0.36215 0.36249 Eigenvalues --- 0.37301 0.39088 0.51350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.00451548D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98084 0.03821 -0.01906 Iteration 1 RMS(Cart)= 0.00125000 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R2 2.52965 0.00013 0.00007 0.00019 0.00025 2.52991 R3 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R4 2.94355 -0.00011 -0.00004 -0.00024 -0.00028 2.94327 R5 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R6 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R7 2.94089 0.00007 0.00011 -0.00035 -0.00023 2.94065 R8 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R9 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R10 2.94355 -0.00011 -0.00004 -0.00024 -0.00028 2.94327 R11 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R12 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R13 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R14 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R15 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R16 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R17 2.93472 0.00026 -0.00001 0.00178 0.00178 2.93650 R18 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R19 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 R20 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R21 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 R22 2.07239 0.00001 0.00005 0.00025 0.00029 2.07269 R23 2.07810 0.00007 0.00009 0.00042 0.00050 2.07861 R24 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67065 R25 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67065 A1 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A2 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A3 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A4 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A5 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A6 1.90131 -0.00006 -0.00003 -0.00082 -0.00085 1.90046 A7 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A8 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A9 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A10 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A11 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A12 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A13 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A14 1.93419 0.00003 0.00000 0.00021 0.00020 1.93440 A15 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86496 A16 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A17 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A18 1.93419 0.00003 0.00000 0.00021 0.00020 1.93440 A19 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A20 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A21 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86496 A22 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A23 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A24 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A25 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A26 1.90131 -0.00006 -0.00003 -0.00082 -0.00085 1.90046 A27 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A28 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A29 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A30 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A31 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A32 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A33 1.98900 -0.00024 -0.00006 -0.00201 -0.00207 1.98693 A34 1.95439 -0.00002 -0.00011 0.00062 0.00050 1.95490 A35 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A36 1.87062 0.00007 0.00028 0.00062 0.00090 1.87153 A37 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A38 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A39 1.98900 -0.00024 -0.00006 -0.00201 -0.00207 1.98693 A40 1.95439 -0.00002 -0.00011 0.00062 0.00050 1.95490 A41 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A42 1.87062 0.00007 0.00028 0.00062 0.00090 1.87153 A43 1.91913 0.00019 -0.00052 0.00142 0.00090 1.92002 A44 1.89995 -0.00010 0.00013 -0.00088 -0.00075 1.89920 A45 1.89995 -0.00010 0.00013 -0.00088 -0.00075 1.89920 A46 1.92991 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A47 1.92991 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A48 1.88423 0.00010 0.00010 0.00054 0.00063 1.88486 A49 1.89611 -0.00013 -0.00005 0.00092 0.00086 1.89697 A50 1.89611 -0.00013 -0.00005 0.00092 0.00086 1.89697 D1 1.00933 -0.00010 -0.00009 -0.00092 -0.00101 1.00832 D2 -3.12522 -0.00002 -0.00001 -0.00027 -0.00028 -3.12550 D3 -0.99548 -0.00003 0.00006 -0.00079 -0.00073 -0.99622 D4 -2.13236 -0.00006 -0.00008 -0.00090 -0.00097 -2.13333 D5 0.01628 0.00002 0.00001 -0.00025 -0.00024 0.01604 D6 2.14602 0.00000 0.00008 -0.00077 -0.00070 2.14532 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14150 0.00004 0.00001 0.00002 0.00004 3.14153 D9 -3.14150 -0.00004 -0.00001 -0.00002 -0.00004 -3.14153 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95594 0.00009 0.00009 0.00084 0.00093 -0.95502 D12 1.16697 0.00008 0.00011 0.00064 0.00075 1.16772 D13 -3.07876 0.00003 0.00013 0.00030 0.00042 -3.07833 D14 -3.12020 0.00002 -0.00003 0.00004 0.00001 -3.12020 D15 -0.99729 0.00000 -0.00001 -0.00016 -0.00017 -0.99746 D16 1.04017 -0.00004 0.00001 -0.00050 -0.00050 1.03967 D17 1.08163 0.00002 0.00001 0.00020 0.00021 1.08184 D18 -3.07864 0.00000 0.00003 0.00000 0.00003 -3.07861 D19 -1.04118 -0.00004 0.00004 -0.00034 -0.00030 -1.04148 D20 0.94507 0.00001 -0.00005 0.00048 0.00043 0.94550 D21 3.09197 0.00004 -0.00024 0.00169 0.00145 3.09342 D22 -1.09933 0.00005 -0.00002 0.00182 0.00180 -1.09753 D23 -1.08366 0.00001 -0.00002 0.00010 0.00007 -1.08359 D24 1.06324 0.00004 -0.00022 0.00131 0.00109 1.06433 D25 -3.12807 0.00005 0.00001 0.00144 0.00145 -3.12662 D26 3.10366 0.00000 0.00003 0.00021 0.00024 3.10390 D27 -1.03263 0.00003 -0.00016 0.00142 0.00126 -1.03137 D28 1.05925 0.00004 0.00007 0.00155 0.00162 1.06087 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.10463 -0.00005 -0.00007 -0.00030 -0.00037 2.10426 D31 -2.10920 -0.00004 0.00008 -0.00057 -0.00049 -2.10969 D32 -2.10464 0.00005 0.00007 0.00030 0.00037 -2.10427 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.06935 0.00001 0.00015 -0.00027 -0.00012 2.06923 D35 2.10920 0.00004 -0.00008 0.00057 0.00049 2.10969 D36 -2.06935 -0.00001 -0.00015 0.00027 0.00012 -2.06923 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.95594 -0.00009 -0.00009 -0.00084 -0.00093 0.95502 D39 3.12020 -0.00002 0.00003 -0.00004 -0.00001 3.12020 D40 -1.08163 -0.00002 -0.00001 -0.00020 -0.00021 -1.08184 D41 -1.16697 -0.00008 -0.00011 -0.00064 -0.00075 -1.16772 D42 0.99729 0.00000 0.00001 0.00016 0.00017 0.99746 D43 3.07864 0.00000 -0.00003 0.00000 -0.00003 3.07861 D44 3.07876 -0.00003 -0.00013 -0.00030 -0.00042 3.07833 D45 -1.04017 0.00004 -0.00001 0.00050 0.00050 -1.03967 D46 1.04118 0.00004 -0.00004 0.00034 0.00030 1.04148 D47 -1.00933 0.00010 0.00009 0.00092 0.00101 -1.00832 D48 2.13236 0.00006 0.00008 0.00090 0.00097 2.13333 D49 3.12522 0.00002 0.00001 0.00027 0.00028 3.12550 D50 -0.01628 -0.00002 -0.00001 0.00025 0.00024 -0.01604 D51 0.99548 0.00003 -0.00006 0.00079 0.00073 0.99622 D52 -2.14602 0.00000 -0.00008 0.00077 0.00070 -2.14532 D53 1.08366 -0.00001 0.00002 -0.00010 -0.00007 1.08359 D54 -1.06324 -0.00004 0.00022 -0.00131 -0.00109 -1.06433 D55 3.12807 -0.00005 -0.00001 -0.00144 -0.00145 3.12662 D56 -0.94507 -0.00001 0.00005 -0.00048 -0.00043 -0.94550 D57 -3.09197 -0.00004 0.00024 -0.00169 -0.00145 -3.09342 D58 1.09934 -0.00005 0.00002 -0.00182 -0.00180 1.09753 D59 -3.10366 0.00000 -0.00003 -0.00021 -0.00024 -3.10390 D60 1.03263 -0.00003 0.00016 -0.00142 -0.00126 1.03137 D61 -1.05925 -0.00004 -0.00007 -0.00155 -0.00162 -1.06087 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.11870 -0.00011 0.00020 -0.00141 -0.00121 -2.11990 D64 2.14153 -0.00023 -0.00006 -0.00249 -0.00255 2.13898 D65 2.11870 0.00011 -0.00020 0.00141 0.00121 2.11990 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02296 -0.00013 -0.00026 -0.00108 -0.00134 -2.02430 D68 -2.14153 0.00023 0.00006 0.00249 0.00255 -2.13898 D69 2.02296 0.00013 0.00026 0.00108 0.00134 2.02430 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.85760 0.00004 0.00005 -0.00190 -0.00184 -1.85944 D72 0.23310 -0.00004 0.00007 -0.00327 -0.00321 0.22989 D73 2.31320 0.00002 0.00006 -0.00223 -0.00218 2.31103 D74 1.85760 -0.00004 -0.00005 0.00190 0.00184 1.85944 D75 -0.23310 0.00004 -0.00007 0.00327 0.00321 -0.22989 D76 -2.31320 -0.00002 -0.00006 0.00223 0.00218 -2.31102 D77 -2.44920 0.00016 -0.00042 0.00674 0.00632 -2.44287 D78 1.72394 0.00001 0.00009 0.00563 0.00571 1.72966 D79 -0.38936 0.00005 -0.00014 0.00551 0.00537 -0.38399 D80 2.44920 -0.00016 0.00042 -0.00674 -0.00632 2.44287 D81 -1.72394 -0.00001 -0.00009 -0.00563 -0.00571 -1.72966 D82 0.38936 -0.00005 0.00014 -0.00551 -0.00537 0.38399 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.005765 0.001800 NO RMS Displacement 0.001250 0.001200 NO Predicted change in Energy=-4.999270D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128286 1.616290 0.017684 2 6 0 -0.023334 0.991012 -1.353924 3 6 0 1.283201 1.507615 -2.026177 4 6 0 1.283200 3.063743 -2.026174 5 6 0 -0.023335 3.580342 -1.353919 6 6 0 -0.128287 2.955058 0.017687 7 1 0 -0.197048 1.008211 0.915634 8 1 0 -0.042260 -0.102239 -1.319627 9 1 0 2.147649 1.116071 -1.481654 10 1 0 2.147648 3.455285 -1.481648 11 1 0 -0.042262 4.673593 -1.319616 12 1 0 -0.197049 3.563134 0.915640 13 1 0 1.348481 3.454037 -3.049777 14 1 0 1.348481 1.117326 -3.049782 15 6 0 -1.190186 3.062642 -2.231720 16 6 0 -1.190185 1.508715 -2.231722 17 6 0 -3.097268 2.285676 -1.193334 18 1 0 -1.092840 3.473743 -3.244177 19 1 0 -1.092840 1.097618 -3.244182 20 1 0 -4.158245 2.285676 -1.471433 21 1 0 -2.995254 2.285675 -0.098124 22 8 0 -2.480253 3.428981 -1.749591 23 8 0 -2.480252 1.142374 -1.749594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511058 0.000000 3 C 2.486257 1.557509 0.000000 4 C 2.874851 2.540701 1.556127 0.000000 5 C 2.397876 2.589330 2.540701 1.557509 0.000000 6 C 1.338769 2.397876 2.874851 2.486257 1.511058 7 H 1.086648 2.276262 3.330885 3.882084 3.434662 8 H 2.179252 1.093953 2.201747 3.504211 3.682789 9 H 2.770941 2.178330 1.094113 2.199364 3.286658 10 H 3.287823 3.286658 2.199364 1.094113 2.178330 11 H 3.338095 3.682789 3.504211 2.201747 1.093953 12 H 2.145053 3.434662 3.882085 3.330885 2.276262 13 H 3.868782 3.290028 2.200131 1.097431 2.184895 14 H 3.440807 2.184895 1.097431 2.200131 3.290027 15 C 2.877391 2.534505 2.928821 2.481912 1.549222 16 C 2.489785 1.549222 2.481912 2.928822 2.534505 17 C 3.275591 3.339314 4.526313 4.526313 3.339313 18 H 3.875595 3.298614 3.315833 2.701333 2.174461 19 H 3.440807 2.174461 2.701333 3.315834 3.298614 20 H 4.348116 4.334449 5.524712 5.524712 4.334449 21 H 2.946352 3.476420 4.756883 4.756883 3.476419 22 O 3.455554 3.483776 4.234587 3.791237 2.493173 23 O 2.979867 2.493173 3.791237 4.234587 3.483775 6 7 8 9 10 6 C 0.000000 7 H 2.145053 0.000000 8 H 3.338095 2.500690 0.000000 9 H 3.287823 3.355030 2.511222 0.000000 10 H 2.770941 4.151233 4.180661 2.339215 0.000000 11 H 2.179252 4.295967 4.775832 4.180662 2.511222 12 H 1.086648 2.554923 4.295967 4.151234 3.355030 13 H 3.440807 4.908687 4.192217 2.926391 1.760028 14 H 3.868782 4.257358 2.532773 1.760028 2.926392 15 C 2.489785 3.887524 3.487996 3.936099 3.443532 16 C 2.877391 3.338065 2.178261 3.443532 3.936100 17 C 3.275590 3.806697 3.879583 5.381474 5.381474 18 H 3.440807 4.917858 4.194670 4.377885 3.688849 19 H 3.875595 4.256114 2.499457 3.688850 4.377886 20 H 4.348116 4.798029 4.760936 6.413453 6.413453 21 H 2.946351 3.238761 3.989282 5.452667 5.452666 22 O 2.979868 4.263399 4.312562 5.180620 4.635726 23 O 3.455553 3.512045 2.770873 4.635726 5.180619 11 12 13 14 15 11 H 0.000000 12 H 2.500690 0.000000 13 H 2.532773 4.257357 0.000000 14 H 4.192216 4.908687 2.336711 0.000000 15 C 2.178261 3.338066 2.695781 3.301259 0.000000 16 C 3.487996 3.887524 3.301260 2.695781 1.553927 17 C 3.879582 3.806696 4.957432 4.957432 2.306271 18 H 2.499457 4.256114 2.449127 3.398608 1.097065 19 H 4.194671 4.917858 3.398610 2.449128 2.212663 20 H 4.760935 4.798029 5.846389 5.846388 3.160868 21 H 3.989280 3.238760 5.380089 5.380089 2.900721 22 O 2.770873 3.512046 4.043552 4.657623 1.425105 23 O 4.312561 4.263398 4.657623 4.043552 2.363080 16 17 18 19 20 16 C 0.000000 17 C 2.306271 0.000000 18 H 2.212663 3.104061 0.000000 19 H 1.097065 3.104061 2.376126 0.000000 20 H 3.160868 1.096818 3.735082 3.735081 0.000000 21 H 2.900721 1.099951 3.863721 3.863721 1.799591 22 O 2.363080 1.413250 2.039781 3.097414 2.049432 23 O 1.425106 1.413250 3.097414 2.039781 2.049433 21 22 23 21 H 0.000000 22 O 2.073576 0.000000 23 O 2.073576 2.286607 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 0.633729 -0.669385 1.480114 2 6 0 0.730905 -1.294665 0.107934 3 6 0 2.033608 -0.778063 -0.571715 4 6 0 2.033607 0.778064 -0.571714 5 6 0 0.730904 1.294665 0.107936 6 6 0 0.633729 0.669383 1.480115 7 1 0 0.570059 -1.277463 2.378441 8 1 0 0.712173 -2.387916 0.142340 9 1 0 2.901129 -1.169607 -0.032100 10 1 0 2.901128 1.169608 -0.032098 11 1 0 0.712172 2.387916 0.142343 12 1 0 0.570058 1.277460 2.378442 13 1 0 2.093085 1.168357 -1.595671 14 1 0 2.093085 -1.168354 -1.595673 15 6 0 -0.440904 0.776964 -0.763236 16 6 0 -0.440904 -0.776963 -0.763236 17 6 0 -2.342070 0.000000 0.285945 18 1 0 -0.349298 1.188063 -1.776230 19 1 0 -0.349299 -1.188062 -1.776231 20 1 0 -3.404605 0.000000 0.013865 21 1 0 -2.233848 0.000000 1.380559 22 8 0 -1.728217 1.143303 -0.273803 23 8 0 -1.728217 -1.143303 -0.273802 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400975 1.1621975 1.0594353 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9015546830 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\endo_Product_optmin_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000430 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707269 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024667 0.000093213 0.000003206 2 6 0.000076824 -0.000025910 0.000001892 3 6 -0.000059558 0.000033970 0.000039037 4 6 -0.000059552 -0.000033972 0.000039040 5 6 0.000076824 0.000025916 0.000001897 6 6 -0.000024670 -0.000093213 0.000003202 7 1 -0.000011789 -0.000043643 -0.000011553 8 1 -0.000004355 0.000022051 -0.000017263 9 1 -0.000006976 -0.000023191 -0.000016014 10 1 -0.000006974 0.000023192 -0.000016017 11 1 -0.000004355 -0.000022051 -0.000017262 12 1 -0.000011791 0.000043643 -0.000011555 13 1 0.000010014 0.000025446 0.000013944 14 1 0.000010017 -0.000025444 0.000013944 15 6 0.000019835 -0.000047984 -0.000167222 16 6 0.000019837 0.000047981 -0.000167211 17 6 -0.000412968 -0.000000010 0.000182327 18 1 -0.000001171 -0.000042427 0.000021608 19 1 -0.000001170 0.000042422 0.000021612 20 1 0.000081056 -0.000000003 -0.000077843 21 1 0.000073029 0.000000003 -0.000133203 22 8 0.000131288 0.000128647 0.000146727 23 8 0.000131274 -0.000128634 0.000146708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412968 RMS 0.000082507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132258 RMS 0.000032236 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= -6.27D-06 DEPred=-5.00D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.4121D-02 Trust test= 1.26D+00 RLast= 1.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00729 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04852 0.04891 Eigenvalues --- 0.04943 0.05015 0.05467 0.06536 0.06683 Eigenvalues --- 0.07457 0.07566 0.07740 0.07885 0.08383 Eigenvalues --- 0.08481 0.08778 0.09207 0.10140 0.10340 Eigenvalues --- 0.11747 0.12151 0.12550 0.15288 0.16000 Eigenvalues --- 0.16853 0.18523 0.21837 0.23932 0.24232 Eigenvalues --- 0.25538 0.25942 0.27255 0.28070 0.28821 Eigenvalues --- 0.29994 0.32706 0.32905 0.33014 0.33083 Eigenvalues --- 0.33195 0.33198 0.33362 0.33381 0.33864 Eigenvalues --- 0.34501 0.35550 0.35933 0.36215 0.37137 Eigenvalues --- 0.39099 0.39458 0.52142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.33927488D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39877 -0.35949 -0.06190 0.02262 Iteration 1 RMS(Cart)= 0.00120305 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R2 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R3 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R4 2.94327 -0.00006 -0.00004 -0.00031 -0.00036 2.94291 R5 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R6 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R7 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94046 R8 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R9 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R10 2.94327 -0.00006 -0.00004 -0.00031 -0.00036 2.94291 R11 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R12 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R13 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R14 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R15 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R16 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R17 2.93650 -0.00006 0.00076 -0.00055 0.00022 2.93671 R18 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R19 2.69306 0.00005 -0.00031 0.00003 -0.00028 2.69277 R20 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R21 2.69306 0.00005 -0.00031 0.00003 -0.00028 2.69278 R22 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R23 2.07861 -0.00012 0.00014 -0.00038 -0.00024 2.07837 R24 2.67065 0.00013 0.00034 0.00009 0.00043 2.67108 R25 2.67065 0.00013 0.00034 0.00009 0.00043 2.67108 A1 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A2 2.12107 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A3 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A4 1.88894 0.00001 0.00023 0.00016 0.00038 1.88932 A5 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A6 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A7 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A8 1.85086 0.00002 0.00010 0.00016 0.00027 1.85113 A9 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A10 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A11 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A12 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A13 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A14 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A15 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A16 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A17 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A18 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A19 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A20 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A21 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A22 1.88894 0.00001 0.00023 0.00016 0.00038 1.88932 A23 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A24 1.85086 0.00002 0.00010 0.00016 0.00027 1.85113 A25 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A26 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A27 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A28 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A29 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A30 2.12107 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A31 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A32 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A33 1.98693 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A34 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A35 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A36 1.87153 0.00003 0.00003 0.00059 0.00063 1.87215 A37 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A38 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A39 1.98693 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A40 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A41 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A42 1.87153 0.00003 0.00003 0.00059 0.00063 1.87215 A43 1.92002 0.00009 0.00091 0.00018 0.00109 1.92111 A44 1.89920 0.00002 -0.00042 0.00049 0.00007 1.89927 A45 1.89920 0.00002 -0.00042 0.00049 0.00007 1.89927 A46 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A47 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A48 1.88486 -0.00005 0.00012 0.00010 0.00020 1.88506 A49 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 A50 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 D1 1.00832 -0.00001 -0.00029 -0.00008 -0.00037 1.00795 D2 -3.12550 0.00000 -0.00011 0.00010 -0.00001 -3.12551 D3 -0.99622 -0.00002 -0.00038 -0.00019 -0.00056 -0.99678 D4 -2.13333 -0.00001 -0.00032 -0.00063 -0.00095 -2.13428 D5 0.01604 0.00000 -0.00014 -0.00046 -0.00059 0.01544 D6 2.14532 -0.00002 -0.00040 -0.00074 -0.00114 2.14418 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14153 0.00000 -0.00003 -0.00057 -0.00060 3.14094 D9 -3.14153 0.00000 0.00003 0.00057 0.00060 -3.14094 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95502 0.00001 0.00026 0.00004 0.00030 -0.95472 D12 1.16772 0.00002 0.00015 0.00032 0.00047 1.16820 D13 -3.07833 0.00000 0.00004 -0.00001 0.00003 -3.07830 D14 -3.12020 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D15 -0.99746 0.00001 -0.00007 0.00006 -0.00001 -0.99747 D16 1.03967 -0.00002 -0.00018 -0.00028 -0.00045 1.03922 D17 1.08184 -0.00001 0.00008 -0.00017 -0.00009 1.08175 D18 -3.07861 0.00000 -0.00003 0.00012 0.00009 -3.07852 D19 -1.04148 -0.00002 -0.00014 -0.00021 -0.00036 -1.04183 D20 0.94550 0.00002 0.00023 0.00023 0.00046 0.94596 D21 3.09342 0.00001 0.00083 -0.00018 0.00065 3.09407 D22 -1.09753 0.00002 0.00073 0.00029 0.00102 -1.09651 D23 -1.08359 0.00001 0.00006 0.00012 0.00018 -1.08341 D24 1.06433 0.00000 0.00065 -0.00029 0.00037 1.06470 D25 -3.12662 0.00001 0.00056 0.00018 0.00074 -3.12588 D26 3.10390 0.00001 0.00005 0.00012 0.00018 3.10408 D27 -1.03137 0.00000 0.00065 -0.00029 0.00036 -1.03100 D28 1.06087 0.00000 0.00056 0.00017 0.00073 1.06160 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.10426 0.00000 -0.00004 0.00007 0.00003 2.10429 D31 -2.10969 0.00000 -0.00028 0.00021 -0.00007 -2.10976 D32 -2.10427 0.00000 0.00004 -0.00007 -0.00003 -2.10429 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.06923 0.00000 -0.00024 0.00014 -0.00010 2.06913 D35 2.10969 0.00000 0.00028 -0.00021 0.00007 2.10976 D36 -2.06923 0.00000 0.00024 -0.00014 0.00010 -2.06913 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.95502 -0.00001 -0.00026 -0.00004 -0.00030 0.95472 D39 3.12020 0.00001 -0.00005 0.00023 0.00018 3.12038 D40 -1.08184 0.00001 -0.00008 0.00017 0.00009 -1.08175 D41 -1.16772 -0.00002 -0.00015 -0.00032 -0.00047 -1.16820 D42 0.99746 -0.00001 0.00007 -0.00006 0.00001 0.99747 D43 3.07861 0.00000 0.00003 -0.00012 -0.00009 3.07852 D44 3.07833 0.00000 -0.00004 0.00001 -0.00003 3.07830 D45 -1.03967 0.00002 0.00018 0.00028 0.00045 -1.03922 D46 1.04148 0.00002 0.00014 0.00021 0.00035 1.04184 D47 -1.00832 0.00001 0.00029 0.00008 0.00037 -1.00795 D48 2.13333 0.00001 0.00032 0.00063 0.00095 2.13428 D49 3.12550 0.00000 0.00011 -0.00010 0.00001 3.12551 D50 -0.01604 0.00000 0.00014 0.00046 0.00059 -0.01544 D51 0.99622 0.00002 0.00038 0.00019 0.00056 0.99678 D52 -2.14532 0.00002 0.00040 0.00074 0.00114 -2.14418 D53 1.08359 -0.00001 -0.00006 -0.00012 -0.00018 1.08341 D54 -1.06433 0.00000 -0.00065 0.00029 -0.00037 -1.06470 D55 3.12662 -0.00001 -0.00056 -0.00018 -0.00074 3.12588 D56 -0.94550 -0.00002 -0.00023 -0.00023 -0.00046 -0.94596 D57 -3.09342 -0.00001 -0.00083 0.00018 -0.00065 -3.09407 D58 1.09753 -0.00002 -0.00073 -0.00029 -0.00102 1.09651 D59 -3.10390 -0.00001 -0.00006 -0.00012 -0.00018 -3.10408 D60 1.03137 0.00000 -0.00065 0.00029 -0.00036 1.03100 D61 -1.06087 0.00000 -0.00056 -0.00017 -0.00073 -1.06160 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.11990 -0.00002 -0.00069 0.00017 -0.00053 -2.12043 D64 2.13898 -0.00006 -0.00090 -0.00044 -0.00134 2.13764 D65 2.11990 0.00002 0.00069 -0.00017 0.00053 2.12043 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02430 -0.00004 -0.00020 -0.00061 -0.00081 -2.02511 D68 -2.13898 0.00006 0.00090 0.00044 0.00134 -2.13764 D69 2.02430 0.00004 0.00020 0.00061 0.00081 2.02511 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.85944 -0.00002 -0.00093 -0.00202 -0.00295 -1.86239 D72 0.22989 -0.00003 -0.00148 -0.00210 -0.00359 0.22631 D73 2.31103 -0.00003 -0.00110 -0.00218 -0.00327 2.30775 D74 1.85944 0.00002 0.00093 0.00202 0.00295 1.86239 D75 -0.22989 0.00003 0.00148 0.00210 0.00358 -0.22630 D76 -2.31102 0.00003 0.00110 0.00218 0.00327 -2.30775 D77 -2.44287 0.00007 0.00319 0.00272 0.00591 -2.43696 D78 1.72966 -0.00003 0.00240 0.00256 0.00496 1.73462 D79 -0.38399 0.00007 0.00253 0.00361 0.00615 -0.37784 D80 2.44287 -0.00007 -0.00319 -0.00272 -0.00591 2.43696 D81 -1.72966 0.00003 -0.00240 -0.00256 -0.00496 -1.73462 D82 0.38399 -0.00007 -0.00253 -0.00361 -0.00615 0.37784 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008166 0.001800 NO RMS Displacement 0.001203 0.001200 NO Predicted change in Energy=-1.507138D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127963 1.616276 0.017475 2 6 0 -0.022615 0.991035 -1.354002 3 6 0 1.283564 1.507667 -2.026488 4 6 0 1.283563 3.063692 -2.026484 5 6 0 -0.022616 3.580320 -1.353997 6 6 0 -0.127963 2.955073 0.017478 7 1 0 -0.197515 1.008068 0.915247 8 1 0 -0.041522 -0.102256 -1.319914 9 1 0 2.148145 1.115949 -1.482216 10 1 0 2.148145 3.455408 -1.482211 11 1 0 -0.041523 4.673610 -1.319904 12 1 0 -0.197516 3.563277 0.915252 13 1 0 1.348653 3.454233 -3.050023 14 1 0 1.348653 1.117129 -3.050028 15 6 0 -1.190068 3.062699 -2.231224 16 6 0 -1.190068 1.508658 -2.231227 17 6 0 -3.098393 2.285676 -1.193065 18 1 0 -1.093820 3.473736 -3.243830 19 1 0 -1.093819 1.097625 -3.243835 20 1 0 -4.158234 2.285676 -1.475401 21 1 0 -2.999575 2.285674 -0.097688 22 8 0 -2.479019 3.429249 -1.746719 23 8 0 -2.479018 1.142105 -1.746723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510951 0.000000 3 C 2.486360 1.557321 0.000000 4 C 2.874924 2.540520 1.556025 0.000000 5 C 2.397811 2.589285 2.540520 1.557321 0.000000 6 C 1.338797 2.397811 2.874924 2.486360 1.510951 7 H 1.086623 2.276042 3.331215 3.882392 3.434609 8 H 2.179320 1.093985 2.201579 3.504043 3.682782 9 H 2.771294 2.178129 1.094155 2.199416 3.286605 10 H 3.288180 3.286605 2.199416 1.094155 2.178129 11 H 3.338165 3.682782 3.504043 2.201579 1.093985 12 H 2.145147 3.434609 3.882392 3.331215 2.276042 13 H 3.868853 3.290017 2.200224 1.097448 2.184670 14 H 3.440802 2.184670 1.097448 2.200224 3.290017 15 C 2.876953 2.534612 2.928976 2.482090 1.549323 16 C 2.489239 1.549323 2.482090 2.928976 2.534612 17 C 3.276730 3.341019 4.527851 4.527851 3.341018 18 H 3.875455 3.298899 3.316520 2.702225 2.174927 19 H 3.440642 2.174927 2.702225 3.316521 3.298900 20 H 4.349697 4.335225 5.524687 5.524687 4.335225 21 H 2.950850 3.480906 4.761391 4.761391 3.480906 22 O 3.453508 3.483250 4.234121 3.790637 2.492181 23 O 2.977363 2.492181 3.790636 4.234121 3.483250 6 7 8 9 10 6 C 0.000000 7 H 2.145147 0.000000 8 H 3.338165 2.500619 0.000000 9 H 3.288180 3.355829 2.510977 0.000000 10 H 2.771293 4.152035 4.180664 2.339459 0.000000 11 H 2.179320 4.296095 4.775866 4.180664 2.510977 12 H 1.086623 2.555210 4.296095 4.152036 3.355829 13 H 3.440802 4.908944 4.192192 2.926565 1.759893 14 H 3.868853 4.257457 2.532347 1.759893 2.926565 15 C 2.489239 3.886766 3.488064 3.936308 3.443676 16 C 2.876952 3.337072 2.178231 3.443676 3.936308 17 C 3.276730 3.806882 3.881079 5.383125 5.383125 18 H 3.440642 4.917398 4.194819 4.378674 3.689711 19 H 3.875455 4.255507 2.499703 3.689712 4.378674 20 H 4.349697 4.799456 4.761693 6.413948 6.413948 21 H 2.950850 3.241890 3.993260 5.457491 5.457490 22 O 2.977364 4.260685 4.312201 5.179958 4.634791 23 O 3.453507 3.508461 2.769835 4.634791 5.179958 11 12 13 14 15 11 H 0.000000 12 H 2.500619 0.000000 13 H 2.532347 4.257457 0.000000 14 H 4.192192 4.908944 2.337104 0.000000 15 C 2.178231 3.337072 2.696078 3.301635 0.000000 16 C 3.488064 3.886766 3.301635 2.696078 1.554042 17 C 3.881078 3.806882 4.958834 4.958834 2.307216 18 H 2.499703 4.255507 2.450227 3.399534 1.097081 19 H 4.194819 4.917398 3.399535 2.450227 2.212727 20 H 4.761693 4.799455 5.845577 5.845576 3.159912 21 H 3.993260 3.241890 5.384134 5.384134 2.903457 22 O 2.769835 3.508462 4.043550 4.657852 1.424955 23 O 4.312201 4.260684 4.657852 4.043550 2.363221 16 17 18 19 20 16 C 0.000000 17 C 2.307216 0.000000 18 H 2.212727 3.104100 0.000000 19 H 1.097081 3.104100 2.376111 0.000000 20 H 3.159912 1.096803 3.732220 3.732220 0.000000 21 H 2.903457 1.099826 3.865438 3.865438 1.800163 22 O 2.363221 1.413477 2.040122 3.097839 2.049668 23 O 1.424955 1.413477 3.097839 2.040122 2.049668 21 22 23 21 H 0.000000 22 O 2.073173 0.000000 23 O 2.073173 2.287144 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 0.632555 -0.669399 1.479910 2 6 0 0.731207 -1.294643 0.107936 3 6 0 2.034089 -0.778012 -0.570918 4 6 0 2.034089 0.778013 -0.570917 5 6 0 0.731207 1.294643 0.107937 6 6 0 0.632555 0.669398 1.479910 7 1 0 0.567385 -1.277605 2.378012 8 1 0 0.712467 -2.387933 0.142118 9 1 0 2.901316 -1.169729 -0.030872 10 1 0 2.901316 1.169729 -0.030871 11 1 0 0.712467 2.387933 0.142119 12 1 0 0.567385 1.277604 2.378012 13 1 0 2.094182 1.168553 -1.594762 14 1 0 2.094182 -1.168551 -1.594763 15 6 0 -0.440513 0.777021 -0.763581 16 6 0 -0.440513 -0.777021 -0.763581 17 6 0 -2.343748 0.000000 0.283881 18 1 0 -0.349208 1.188056 -1.776645 19 1 0 -0.349208 -1.188055 -1.776646 20 1 0 -3.404955 0.000000 0.006722 21 1 0 -2.239585 0.000000 1.378763 22 8 0 -1.727083 1.143572 -0.272791 23 8 0 -1.727083 -1.143572 -0.272791 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404758 1.1623321 1.0593505 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9093328959 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\endo_Product_optmin_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000237 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709200 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013825 0.000120259 0.000036179 2 6 0.000011622 -0.000040342 -0.000100557 3 6 0.000019775 -0.000026181 0.000028282 4 6 0.000019778 0.000026182 0.000028282 5 6 0.000011620 0.000040341 -0.000100557 6 6 -0.000013827 -0.000120259 0.000036179 7 1 -0.000004273 -0.000033259 0.000014018 8 1 -0.000003068 0.000042760 0.000003881 9 1 -0.000014649 0.000007308 -0.000019048 10 1 -0.000014648 -0.000007308 -0.000019049 11 1 -0.000003067 -0.000042758 0.000003881 12 1 -0.000004273 0.000033258 0.000014016 13 1 0.000002794 -0.000002510 0.000007380 14 1 0.000002795 0.000002510 0.000007380 15 6 0.000043752 -0.000164987 -0.000032672 16 6 0.000043748 0.000164985 -0.000032665 17 6 0.000024495 -0.000000002 -0.000003559 18 1 0.000001657 -0.000025189 0.000025607 19 1 0.000001659 0.000025186 0.000025608 20 1 0.000043976 -0.000000001 -0.000007438 21 1 -0.000027551 0.000000002 -0.000056233 22 8 -0.000064244 0.000091021 0.000070547 23 8 -0.000064246 -0.000091016 0.000070537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164987 RMS 0.000049849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110217 RMS 0.000021045 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= -1.93D-06 DEPred=-1.51D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 8.4853D-01 5.1143D-02 Trust test= 1.28D+00 RLast= 1.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00517 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03041 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05512 0.06536 0.06888 Eigenvalues --- 0.07494 0.07567 0.07741 0.07921 0.08389 Eigenvalues --- 0.08445 0.08791 0.09269 0.10145 0.10572 Eigenvalues --- 0.11747 0.12150 0.12699 0.15077 0.16000 Eigenvalues --- 0.16847 0.18526 0.21797 0.24124 0.24231 Eigenvalues --- 0.25538 0.25942 0.27386 0.28070 0.28667 Eigenvalues --- 0.30316 0.32830 0.32905 0.33014 0.33151 Eigenvalues --- 0.33195 0.33210 0.33381 0.33383 0.33891 Eigenvalues --- 0.34231 0.35729 0.35945 0.36215 0.37021 Eigenvalues --- 0.39111 0.39615 0.52329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.53757199D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34796 -0.40180 0.04206 0.01168 0.00010 Iteration 1 RMS(Cart)= 0.00072558 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R2 2.52996 -0.00007 -0.00001 -0.00008 -0.00009 2.52987 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R5 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R6 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R7 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94038 R8 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R9 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R10 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R11 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R12 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R13 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R14 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R15 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R16 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R17 2.93671 -0.00011 -0.00005 -0.00039 -0.00044 2.93627 R18 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R19 2.69277 0.00007 0.00001 0.00001 0.00003 2.69280 R20 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R21 2.69278 0.00007 0.00001 0.00001 0.00003 2.69280 R22 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R23 2.07837 -0.00006 -0.00014 -0.00001 -0.00015 2.07822 R24 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R25 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A3 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A4 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A5 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A6 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A7 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A8 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A9 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A10 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A11 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A12 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A13 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A14 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A15 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A16 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A17 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A18 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A19 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A20 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A21 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A22 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A23 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A24 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A25 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A26 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A27 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A28 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A29 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A30 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A31 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A32 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A33 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A34 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A35 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A36 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A37 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A38 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A39 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A40 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A41 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A42 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A43 1.92111 0.00000 0.00038 -0.00026 0.00012 1.92123 A44 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A45 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A46 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A47 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A48 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 A49 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89818 A50 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89818 D1 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D2 -3.12551 0.00000 0.00002 0.00005 0.00006 -3.12545 D3 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99704 D4 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13453 D5 0.01544 0.00000 -0.00017 0.00002 -0.00015 0.01529 D6 2.14418 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14094 0.00000 -0.00019 -0.00003 -0.00022 3.14072 D9 -3.14094 0.00000 0.00019 0.00003 0.00022 -3.14072 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D12 1.16820 0.00000 0.00014 -0.00005 0.00009 1.16828 D13 -3.07830 0.00000 -0.00003 0.00005 0.00002 -3.07828 D14 -3.12038 -0.00001 -0.00007 0.00001 -0.00006 -3.12044 D15 -0.99747 0.00000 0.00001 0.00001 0.00002 -0.99745 D16 1.03922 0.00000 -0.00015 0.00011 -0.00004 1.03918 D17 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D18 -3.07852 -0.00001 0.00003 -0.00011 -0.00008 -3.07860 D19 -1.04183 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D20 0.94596 0.00002 0.00014 0.00015 0.00029 0.94625 D21 3.09407 0.00001 0.00018 0.00005 0.00023 3.09430 D22 -1.09651 0.00000 0.00026 -0.00006 0.00021 -1.09630 D23 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D24 1.06470 -0.00001 0.00010 -0.00004 0.00005 1.06475 D25 -3.12588 -0.00002 0.00018 -0.00015 0.00003 -3.12585 D26 3.10408 0.00000 0.00005 -0.00006 -0.00002 3.10406 D27 -1.03100 -0.00001 0.00009 -0.00017 -0.00008 -1.03108 D28 1.06160 -0.00002 0.00017 -0.00027 -0.00010 1.06150 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.10429 0.00001 0.00002 0.00009 0.00011 2.10440 D31 -2.10976 0.00001 0.00000 0.00002 0.00001 -2.10975 D32 -2.10429 -0.00001 -0.00002 -0.00009 -0.00011 -2.10440 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.06913 0.00000 -0.00002 -0.00007 -0.00009 2.06904 D35 2.10976 -0.00001 0.00000 -0.00002 -0.00001 2.10975 D36 -2.06913 0.00000 0.00002 0.00007 0.00009 -2.06904 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95471 D39 3.12038 0.00001 0.00007 -0.00001 0.00006 3.12044 D40 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D41 -1.16820 0.00000 -0.00014 0.00005 -0.00009 -1.16828 D42 0.99747 0.00000 -0.00001 -0.00001 -0.00002 0.99745 D43 3.07852 0.00001 -0.00003 0.00011 0.00008 3.07860 D44 3.07830 0.00000 0.00003 -0.00005 -0.00002 3.07828 D45 -1.03922 0.00000 0.00015 -0.00011 0.00004 -1.03918 D46 1.04184 0.00001 0.00013 0.00001 0.00014 1.04197 D47 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D48 2.13428 -0.00001 0.00026 -0.00001 0.00025 2.13453 D49 3.12551 0.00000 -0.00002 -0.00005 -0.00006 3.12545 D50 -0.01544 0.00000 0.00017 -0.00002 0.00015 -0.01529 D51 0.99678 0.00001 0.00015 0.00012 0.00027 0.99704 D52 -2.14418 0.00001 0.00034 0.00014 0.00048 -2.14370 D53 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D54 -1.06470 0.00001 -0.00010 0.00004 -0.00005 -1.06475 D55 3.12588 0.00002 -0.00018 0.00015 -0.00003 3.12585 D56 -0.94596 -0.00002 -0.00014 -0.00015 -0.00029 -0.94625 D57 -3.09407 -0.00001 -0.00018 -0.00005 -0.00023 -3.09430 D58 1.09651 0.00000 -0.00026 0.00006 -0.00021 1.09630 D59 -3.10408 0.00000 -0.00005 0.00006 0.00002 -3.10406 D60 1.03100 0.00001 -0.00009 0.00017 0.00008 1.03108 D61 -1.06160 0.00002 -0.00017 0.00027 0.00010 -1.06150 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12043 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D64 2.13764 -0.00001 -0.00036 0.00003 -0.00034 2.13731 D65 2.12043 0.00000 0.00014 -0.00006 0.00008 2.12051 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02511 -0.00001 -0.00022 -0.00004 -0.00026 -2.02537 D68 -2.13764 0.00001 0.00036 -0.00003 0.00034 -2.13731 D69 2.02511 0.00001 0.00022 0.00004 0.00026 2.02537 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.86239 -0.00002 -0.00083 -0.00092 -0.00176 -1.86415 D72 0.22631 -0.00001 -0.00098 -0.00081 -0.00179 0.22452 D73 2.30775 -0.00001 -0.00091 -0.00082 -0.00173 2.30602 D74 1.86239 0.00002 0.00083 0.00092 0.00175 1.86415 D75 -0.22630 0.00001 0.00098 0.00081 0.00179 -0.22452 D76 -2.30775 0.00001 0.00091 0.00082 0.00173 -2.30602 D77 -2.43696 0.00001 0.00159 0.00148 0.00307 -2.43389 D78 1.73462 0.00003 0.00126 0.00187 0.00313 1.73775 D79 -0.37784 0.00001 0.00169 0.00129 0.00298 -0.37487 D80 2.43696 -0.00001 -0.00159 -0.00148 -0.00307 2.43389 D81 -1.73462 -0.00003 -0.00126 -0.00187 -0.00313 -1.73775 D82 0.37784 -0.00001 -0.00169 -0.00129 -0.00298 0.37487 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005606 0.001800 NO RMS Displacement 0.000726 0.001200 YES Predicted change in Energy=-3.112172D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127643 1.616300 0.017522 2 6 0 -0.022257 0.991121 -1.354058 3 6 0 1.283806 1.507689 -2.026698 4 6 0 1.283805 3.063669 -2.026694 5 6 0 -0.022258 3.580233 -1.354053 6 6 0 -0.127643 2.955049 0.017525 7 1 0 -0.197405 1.007909 0.915186 8 1 0 -0.041225 -0.102127 -1.320000 9 1 0 2.148489 1.115941 -1.482645 10 1 0 2.148488 3.455415 -1.482641 11 1 0 -0.041227 4.673481 -1.319991 12 1 0 -0.197406 3.563436 0.915192 13 1 0 1.348750 3.454211 -3.050244 14 1 0 1.348751 1.117151 -3.050249 15 6 0 -1.190077 3.062582 -2.230764 16 6 0 -1.190077 1.508775 -2.230767 17 6 0 -3.098938 2.285676 -1.193128 18 1 0 -1.094345 3.473487 -3.243446 19 1 0 -1.094344 1.097874 -3.243451 20 1 0 -4.158078 2.285676 -1.477911 21 1 0 -3.002542 2.285674 -0.097617 22 8 0 -2.478575 3.429502 -1.745296 23 8 0 -2.478575 1.141852 -1.745300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511021 0.000000 3 C 2.486527 1.557269 0.000000 4 C 2.875045 2.540412 1.555979 0.000000 5 C 2.397781 2.589111 2.540412 1.557269 0.000000 6 C 1.338749 2.397781 2.875045 2.486527 1.511021 7 H 1.086650 2.276055 3.331433 3.882627 3.434672 8 H 2.179317 1.093943 2.201508 3.503910 3.682566 9 H 2.771576 2.178130 1.094137 2.199388 3.286550 10 H 3.288404 3.286550 2.199388 1.094137 2.178130 11 H 3.338078 3.682566 3.503910 2.201508 1.093943 12 H 2.145231 3.434672 3.882627 3.331433 2.276055 13 H 3.868958 3.289911 2.200184 1.097449 2.184630 14 H 3.440945 2.184630 1.097449 2.200184 3.289911 15 C 2.876680 2.534436 2.929067 2.482285 1.549318 16 C 2.489002 1.549318 2.482285 2.929067 2.534436 17 C 3.277550 3.341816 4.528636 4.528636 3.341816 18 H 3.875251 3.298681 3.316691 2.702598 2.174988 19 H 3.440526 2.174988 2.702598 3.316691 3.298681 20 H 4.350723 4.335461 5.524539 5.524539 4.335461 21 H 2.954042 3.483763 4.764387 4.764387 3.483763 22 O 3.452841 3.483140 4.234154 3.790584 2.491844 23 O 2.976495 2.491844 3.790584 4.234154 3.483140 6 7 8 9 10 6 C 0.000000 7 H 2.145231 0.000000 8 H 3.338078 2.500526 0.000000 9 H 3.288404 3.356261 2.510974 0.000000 10 H 2.771576 4.152478 4.180598 2.339474 0.000000 11 H 2.179317 4.296141 4.775608 4.180598 2.510974 12 H 1.086650 2.555527 4.296141 4.152478 3.356261 13 H 3.440945 4.909137 4.192053 2.926509 1.759819 14 H 3.868958 4.257605 2.532278 1.759819 2.926509 15 C 2.489002 3.886397 3.487798 3.936384 3.443839 16 C 2.876680 3.336658 2.178155 3.443839 3.936384 17 C 3.277550 3.807436 3.881663 5.384012 5.384012 18 H 3.440526 4.917093 4.194487 4.378859 3.690085 19 H 3.875251 4.255215 2.499745 3.690085 4.378860 20 H 4.350723 4.800680 4.761829 6.414132 6.414132 21 H 2.954042 3.244572 3.995649 5.460741 5.460741 22 O 2.976495 4.259814 4.312071 5.179891 4.634585 23 O 3.452841 3.507116 2.769303 4.634585 5.179891 11 12 13 14 15 11 H 0.000000 12 H 2.500526 0.000000 13 H 2.532278 4.257605 0.000000 14 H 4.192053 4.909137 2.337060 0.000000 15 C 2.178155 3.336658 2.696398 3.301803 0.000000 16 C 3.487798 3.886397 3.301803 2.696398 1.553808 17 C 3.881663 3.807436 4.959464 4.959464 2.307384 18 H 2.499745 4.255215 2.450798 3.399759 1.097056 19 H 4.194487 4.917093 3.399759 2.450798 2.212415 20 H 4.761829 4.800680 5.844900 5.844900 3.159019 21 H 3.995648 3.244571 5.386764 5.386764 2.904984 22 O 2.769303 3.507116 4.043751 4.658143 1.424969 23 O 4.312071 4.259814 4.658143 4.043751 2.363282 16 17 18 19 20 16 C 0.000000 17 C 2.307384 0.000000 18 H 2.212415 3.103723 0.000000 19 H 1.097056 3.103723 2.375613 0.000000 20 H 3.159019 1.096758 3.730211 3.730211 0.000000 21 H 2.904984 1.099744 3.866311 3.866311 1.800132 22 O 2.363282 1.413533 2.040217 3.097911 2.049527 23 O 1.424969 1.413533 3.097911 2.040217 2.049527 21 22 23 21 H 0.000000 22 O 2.073096 0.000000 23 O 2.073096 2.287650 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 0.632222 -0.669375 1.479901 2 6 0 0.731374 -1.294556 0.107858 3 6 0 2.034368 -0.777990 -0.570710 4 6 0 2.034368 0.777990 -0.570710 5 6 0 0.731374 1.294556 0.107858 6 6 0 0.632222 0.669374 1.479901 7 1 0 0.566538 -1.277764 2.377874 8 1 0 0.712561 -2.387804 0.142003 9 1 0 2.901513 -1.169737 -0.030591 10 1 0 2.901513 1.169737 -0.030591 11 1 0 0.712561 2.387804 0.142004 12 1 0 0.566538 1.277763 2.377875 13 1 0 2.094661 1.168530 -1.594544 14 1 0 2.094661 -1.168530 -1.594545 15 6 0 -0.440417 0.776904 -0.763537 16 6 0 -0.440417 -0.776904 -0.763537 17 6 0 -2.344544 0.000000 0.282762 18 1 0 -0.349286 1.187807 -1.776645 19 1 0 -0.349286 -1.187806 -1.776645 20 1 0 -3.404966 0.000000 0.002795 21 1 0 -2.243171 0.000000 1.377824 22 8 0 -1.726696 1.143825 -0.272220 23 8 0 -1.726696 -1.143825 -0.272220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406861 1.1622975 1.0592410 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066099531 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\endo_Product_optmin_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709602 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001417 0.000043776 0.000021318 2 6 -0.000002111 -0.000024197 -0.000058765 3 6 0.000011652 -0.000031753 0.000011113 4 6 0.000011652 0.000031754 0.000011113 5 6 -0.000002112 0.000024196 -0.000058766 6 6 -0.000001422 -0.000043774 0.000021319 7 1 -0.000001153 -0.000010996 0.000005534 8 1 -0.000002366 0.000015243 0.000005302 9 1 -0.000009781 0.000003285 -0.000003651 10 1 -0.000009781 -0.000003286 -0.000003651 11 1 -0.000002366 -0.000015242 0.000005302 12 1 -0.000001152 0.000010996 0.000005533 13 1 -0.000003077 -0.000002702 0.000004405 14 1 -0.000003077 0.000002702 0.000004405 15 6 0.000055742 -0.000082369 -0.000014512 16 6 0.000055737 0.000082368 -0.000014509 17 6 0.000004413 -0.000000004 -0.000061556 18 1 0.000008488 -0.000007020 0.000005091 19 1 0.000008488 0.000007020 0.000005091 20 1 -0.000015836 0.000000000 0.000024755 21 1 -0.000010288 0.000000000 -0.000002765 22 8 -0.000045115 -0.000011824 0.000043948 23 8 -0.000045116 0.000011829 0.000043946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082369 RMS 0.000026923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067050 RMS 0.000011628 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 1 2 3 4 5 6 7 DE= -4.02D-07 DEPred=-3.11D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.86D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00466 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04474 0.04595 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05544 0.06536 0.06883 Eigenvalues --- 0.07567 0.07568 0.07741 0.07956 0.08392 Eigenvalues --- 0.08445 0.08785 0.09659 0.10147 0.10440 Eigenvalues --- 0.11750 0.12153 0.12470 0.14624 0.16000 Eigenvalues --- 0.16845 0.18528 0.20214 0.24231 0.24794 Eigenvalues --- 0.25538 0.25839 0.27423 0.28070 0.28582 Eigenvalues --- 0.30140 0.32887 0.32905 0.33014 0.33188 Eigenvalues --- 0.33195 0.33228 0.33339 0.33381 0.33894 Eigenvalues --- 0.34491 0.35087 0.35953 0.36215 0.36339 Eigenvalues --- 0.39116 0.39442 0.51252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.20077408D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13194 -0.03200 -0.19062 0.08478 0.00590 Iteration 1 RMS(Cart)= 0.00014792 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R2 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R5 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R6 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R7 2.94038 0.00002 0.00000 0.00008 0.00007 2.94045 R8 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R9 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R10 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R11 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R12 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R13 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R14 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R15 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R16 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R17 2.93627 -0.00007 -0.00021 -0.00012 -0.00034 2.93593 R18 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R19 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R20 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R21 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R22 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 R23 2.07822 0.00000 -0.00011 0.00009 -0.00001 2.07820 R24 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R25 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 A1 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A2 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A3 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A4 1.88949 0.00000 0.00000 0.00001 0.00000 1.88949 A5 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A6 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A7 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A8 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A9 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A10 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A11 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A12 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A13 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A14 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A15 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A16 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A17 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A18 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A19 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A20 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A21 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A22 1.88949 0.00000 0.00000 0.00001 0.00000 1.88949 A23 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A24 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A25 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A26 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A27 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A28 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A29 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A30 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A31 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A32 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A33 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A34 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A35 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A36 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A37 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A38 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A39 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A40 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A41 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A43 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A44 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A45 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A46 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A47 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A48 1.88556 -0.00002 0.00003 0.00001 0.00005 1.88561 A49 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A50 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 D1 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D2 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12539 D3 -0.99704 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D4 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D5 0.01529 0.00000 -0.00005 0.00009 0.00004 0.01533 D6 2.14370 0.00000 -0.00010 0.00007 -0.00003 2.14366 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14072 0.00000 -0.00008 0.00006 -0.00003 3.14069 D9 -3.14072 0.00000 0.00008 -0.00006 0.00003 -3.14069 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D12 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16827 D13 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D14 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D15 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D16 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D17 1.08160 -0.00001 -0.00005 -0.00004 -0.00010 1.08150 D18 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D19 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D20 0.94625 0.00000 0.00005 0.00000 0.00005 0.94630 D21 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D22 -1.09630 0.00000 -0.00003 0.00005 0.00001 -1.09629 D23 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D24 1.06475 0.00000 -0.00004 0.00004 0.00000 1.06475 D25 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D26 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D27 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D28 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D31 -2.10975 0.00000 0.00004 0.00000 0.00004 -2.10971 D32 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.06904 0.00000 -0.00001 0.00004 0.00003 2.06907 D35 2.10975 0.00000 -0.00004 0.00000 -0.00004 2.10971 D36 -2.06904 0.00000 0.00001 -0.00003 -0.00003 -2.06907 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D39 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D40 -1.08160 0.00001 0.00005 0.00004 0.00010 -1.08150 D41 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16827 D42 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D43 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D44 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D45 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D46 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D47 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D48 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13452 D49 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12539 D50 -0.01529 0.00000 0.00005 -0.00009 -0.00004 -0.01533 D51 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D52 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D53 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D54 -1.06475 0.00000 0.00004 -0.00004 0.00000 -1.06475 D55 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D56 -0.94625 0.00000 -0.00005 0.00000 -0.00005 -0.94630 D57 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D58 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D59 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D60 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D61 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12051 0.00000 0.00004 0.00000 0.00003 -2.12047 D64 2.13731 0.00000 0.00004 -0.00010 -0.00007 2.13724 D65 2.12051 0.00000 -0.00004 0.00000 -0.00003 2.12047 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D68 -2.13731 0.00000 -0.00004 0.00010 0.00007 -2.13724 D69 2.02537 0.00000 0.00000 0.00010 0.00010 2.02547 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.86415 -0.00001 -0.00031 -0.00014 -0.00046 -1.86461 D72 0.22452 0.00000 -0.00026 -0.00016 -0.00042 0.22410 D73 2.30602 -0.00001 -0.00030 -0.00010 -0.00040 2.30562 D74 1.86415 0.00001 0.00031 0.00014 0.00046 1.86461 D75 -0.22452 0.00000 0.00026 0.00016 0.00042 -0.22410 D76 -2.30602 0.00001 0.00030 0.00010 0.00040 -2.30562 D77 -2.43389 -0.00001 0.00036 0.00008 0.00044 -2.43345 D78 1.73775 0.00000 0.00031 0.00028 0.00059 1.73834 D79 -0.37487 0.00001 0.00044 0.00027 0.00071 -0.37416 D80 2.43389 0.00001 -0.00036 -0.00008 -0.00044 2.43345 D81 -1.73775 0.00000 -0.00031 -0.00028 -0.00059 -1.73834 D82 0.37487 -0.00001 -0.00044 -0.00027 -0.00071 0.37416 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001222 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-5.010909D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5493 -DE/DX = 0.0 ! ! R7 R(3,4) 1.556 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0941 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0974 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0941 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0974 -DE/DX = 0.0 ! ! R13 R(5,6) 1.511 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0939 -DE/DX = 0.0 ! ! R15 R(5,15) 1.5493 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0866 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5538 -DE/DX = -0.0001 ! ! R18 R(15,18) 1.0971 -DE/DX = 0.0 ! ! R19 R(15,22) 1.425 -DE/DX = 0.0001 ! ! R20 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R21 R(16,23) 1.425 -DE/DX = 0.0001 ! ! R22 R(17,20) 1.0968 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0997 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4135 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4135 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5123 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.2597 -DE/DX = 0.0 ! ! A5 A(1,2,8) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.8346 -DE/DX = 0.0 ! ! A7 A(3,2,8) 111.069 -DE/DX = 0.0 ! ! A8 A(3,2,16) 106.0766 -DE/DX = 0.0 ! ! A9 A(8,2,16) 109.7826 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.3728 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.2239 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.5384 -DE/DX = 0.0 ! ! A13 A(4,3,9) 110.98 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.8463 -DE/DX = 0.0 ! ! A15 A(9,3,14) 106.8328 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.3728 -DE/DX = 0.0 ! ! A17 A(3,4,10) 110.98 -DE/DX = 0.0 ! ! A18 A(3,4,13) 110.8463 -DE/DX = 0.0 ! ! A19 A(5,4,10) 109.2239 -DE/DX = 0.0 ! ! A20 A(5,4,13) 109.5384 -DE/DX = 0.0 ! ! A21 A(10,4,13) 106.8328 -DE/DX = 0.0 ! ! A22 A(4,5,6) 108.2597 -DE/DX = 0.0 ! ! A23 A(4,5,11) 111.069 -DE/DX = 0.0 ! ! A24 A(4,5,15) 106.0766 -DE/DX = 0.0 ! ! A25 A(6,5,11) 112.5825 -DE/DX = 0.0 ! ! A26 A(6,5,15) 108.8346 -DE/DX = 0.0 ! ! A27 A(11,5,15) 109.7826 -DE/DX = 0.0 ! ! A28 A(1,6,5) 114.4405 -DE/DX = 0.0 ! ! A29 A(1,6,12) 124.0472 -DE/DX = 0.0 ! ! A30 A(5,6,12) 121.5123 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.5188 -DE/DX = 0.0 ! ! A32 A(5,15,18) 109.3555 -DE/DX = 0.0 ! ! A33 A(5,15,22) 113.7507 -DE/DX = 0.0 ! ! A34 A(16,15,18) 111.9965 -DE/DX = 0.0 ! ! A35 A(16,15,22) 104.9214 -DE/DX = 0.0 ! ! A36 A(18,15,22) 107.2743 -DE/DX = 0.0 ! ! A37 A(2,16,15) 109.5188 -DE/DX = 0.0 ! ! A38 A(2,16,19) 109.3555 -DE/DX = 0.0 ! ! A39 A(2,16,23) 113.7507 -DE/DX = 0.0 ! ! A40 A(15,16,19) 111.9965 -DE/DX = 0.0 ! ! A41 A(15,16,23) 104.9214 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.2743 -DE/DX = 0.0 ! ! A43 A(20,17,21) 110.0784 -DE/DX = 0.0 ! ! A44 A(20,17,22) 108.8075 -DE/DX = 0.0 ! ! A45 A(20,17,23) 108.8075 -DE/DX = 0.0 ! ! A46 A(21,17,22) 110.5276 -DE/DX = 0.0 ! ! A47 A(21,17,23) 110.5276 -DE/DX = 0.0 ! ! A48 A(22,17,23) 108.0348 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.7574 -DE/DX = 0.0 ! ! A50 A(16,23,17) 108.7574 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 57.749 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.0752 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -57.1264 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -122.2998 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.8761 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 122.8248 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 179.9498 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -179.9498 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -54.7007 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 66.9376 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -176.3722 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -178.7878 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -57.1495 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 59.5406 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) 61.971 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) -176.3907 -DE/DX = 0.0 ! ! D19 D(16,2,3,14) -59.7006 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) 54.2164 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) 177.2902 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) -62.8136 -DE/DX = 0.0 ! ! D23 D(3,2,16,15) -62.068 -DE/DX = 0.0 ! ! D24 D(3,2,16,19) 61.0058 -DE/DX = 0.0 ! ! D25 D(3,2,16,23) -179.098 -DE/DX = 0.0 ! ! D26 D(8,2,16,15) 177.8495 -DE/DX = 0.0 ! ! D27 D(8,2,16,19) -59.0767 -DE/DX = 0.0 ! ! D28 D(8,2,16,23) 60.8196 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 120.573 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -120.8797 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -120.5731 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 118.5473 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 120.8797 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -118.5473 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) 0.0 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 54.7007 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) 178.7878 -DE/DX = 0.0 ! ! D40 D(3,4,5,15) -61.971 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -66.9376 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 57.1495 -DE/DX = 0.0 ! ! D43 D(10,4,5,15) 176.3907 -DE/DX = 0.0 ! ! D44 D(13,4,5,6) 176.3722 -DE/DX = 0.0 ! ! D45 D(13,4,5,11) -59.5406 -DE/DX = 0.0 ! ! D46 D(13,4,5,15) 59.7006 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -57.749 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 122.2998 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) 179.0752 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) -0.8761 -DE/DX = 0.0 ! ! D51 D(15,5,6,1) 57.1264 -DE/DX = 0.0 ! ! D52 D(15,5,6,12) -122.8248 -DE/DX = 0.0 ! ! D53 D(4,5,15,16) 62.068 -DE/DX = 0.0 ! ! D54 D(4,5,15,18) -61.0057 -DE/DX = 0.0 ! ! D55 D(4,5,15,22) 179.098 -DE/DX = 0.0 ! ! D56 D(6,5,15,16) -54.2164 -DE/DX = 0.0 ! ! D57 D(6,5,15,18) -177.2902 -DE/DX = 0.0 ! ! D58 D(6,5,15,22) 62.8136 -DE/DX = 0.0 ! ! D59 D(11,5,15,16) -177.8495 -DE/DX = 0.0 ! ! D60 D(11,5,15,18) 59.0767 -DE/DX = 0.0 ! ! D61 D(11,5,15,22) -60.8196 -DE/DX = 0.0 ! ! D62 D(5,15,16,2) 0.0 -DE/DX = 0.0 ! ! D63 D(5,15,16,19) -121.4961 -DE/DX = 0.0 ! ! D64 D(5,15,16,23) 122.4586 -DE/DX = 0.0 ! ! D65 D(18,15,16,2) 121.4961 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) 0.0 -DE/DX = 0.0 ! ! D67 D(18,15,16,23) -116.0453 -DE/DX = 0.0 ! ! D68 D(22,15,16,2) -122.4586 -DE/DX = 0.0 ! ! D69 D(22,15,16,19) 116.0452 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) 0.0 -DE/DX = 0.0 ! ! D71 D(5,15,22,17) -106.8078 -DE/DX = 0.0 ! ! D72 D(16,15,22,17) 12.8638 -DE/DX = 0.0 ! ! D73 D(18,15,22,17) 132.1254 -DE/DX = 0.0 ! ! D74 D(2,16,23,17) 106.8078 -DE/DX = 0.0 ! ! D75 D(15,16,23,17) -12.8638 -DE/DX = 0.0 ! ! D76 D(19,16,23,17) -132.1254 -DE/DX = 0.0 ! ! D77 D(20,17,22,15) -139.4516 -DE/DX = 0.0 ! ! D78 D(21,17,22,15) 99.5655 -DE/DX = 0.0 ! ! D79 D(23,17,22,15) -21.4783 -DE/DX = 0.0 ! ! D80 D(20,17,23,16) 139.4516 -DE/DX = 0.0 ! ! D81 D(21,17,23,16) -99.5655 -DE/DX = 0.0 ! ! D82 D(22,17,23,16) 21.4783 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127643 1.616300 0.017522 2 6 0 -0.022257 0.991121 -1.354058 3 6 0 1.283806 1.507689 -2.026698 4 6 0 1.283805 3.063669 -2.026694 5 6 0 -0.022258 3.580233 -1.354053 6 6 0 -0.127643 2.955049 0.017525 7 1 0 -0.197405 1.007909 0.915186 8 1 0 -0.041225 -0.102127 -1.320000 9 1 0 2.148489 1.115941 -1.482645 10 1 0 2.148488 3.455415 -1.482641 11 1 0 -0.041227 4.673481 -1.319991 12 1 0 -0.197406 3.563436 0.915192 13 1 0 1.348750 3.454211 -3.050244 14 1 0 1.348751 1.117151 -3.050249 15 6 0 -1.190077 3.062582 -2.230764 16 6 0 -1.190077 1.508775 -2.230767 17 6 0 -3.098938 2.285676 -1.193128 18 1 0 -1.094345 3.473487 -3.243446 19 1 0 -1.094344 1.097874 -3.243451 20 1 0 -4.158078 2.285676 -1.477911 21 1 0 -3.002542 2.285674 -0.097617 22 8 0 -2.478575 3.429502 -1.745296 23 8 0 -2.478575 1.141852 -1.745300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511021 0.000000 3 C 2.486527 1.557269 0.000000 4 C 2.875045 2.540412 1.555979 0.000000 5 C 2.397781 2.589111 2.540412 1.557269 0.000000 6 C 1.338749 2.397781 2.875045 2.486527 1.511021 7 H 1.086650 2.276055 3.331433 3.882627 3.434672 8 H 2.179317 1.093943 2.201508 3.503910 3.682566 9 H 2.771576 2.178130 1.094137 2.199388 3.286550 10 H 3.288404 3.286550 2.199388 1.094137 2.178130 11 H 3.338078 3.682566 3.503910 2.201508 1.093943 12 H 2.145231 3.434672 3.882627 3.331433 2.276055 13 H 3.868958 3.289911 2.200184 1.097449 2.184630 14 H 3.440945 2.184630 1.097449 2.200184 3.289911 15 C 2.876680 2.534436 2.929067 2.482285 1.549318 16 C 2.489002 1.549318 2.482285 2.929067 2.534436 17 C 3.277550 3.341816 4.528636 4.528636 3.341816 18 H 3.875251 3.298681 3.316691 2.702598 2.174988 19 H 3.440526 2.174988 2.702598 3.316691 3.298681 20 H 4.350723 4.335461 5.524539 5.524539 4.335461 21 H 2.954042 3.483763 4.764387 4.764387 3.483763 22 O 3.452841 3.483140 4.234154 3.790584 2.491844 23 O 2.976495 2.491844 3.790584 4.234154 3.483140 6 7 8 9 10 6 C 0.000000 7 H 2.145231 0.000000 8 H 3.338078 2.500526 0.000000 9 H 3.288404 3.356261 2.510974 0.000000 10 H 2.771576 4.152478 4.180598 2.339474 0.000000 11 H 2.179317 4.296141 4.775608 4.180598 2.510974 12 H 1.086650 2.555527 4.296141 4.152478 3.356261 13 H 3.440945 4.909137 4.192053 2.926509 1.759819 14 H 3.868958 4.257605 2.532278 1.759819 2.926509 15 C 2.489002 3.886397 3.487798 3.936384 3.443839 16 C 2.876680 3.336658 2.178155 3.443839 3.936384 17 C 3.277550 3.807436 3.881663 5.384012 5.384012 18 H 3.440526 4.917093 4.194487 4.378859 3.690085 19 H 3.875251 4.255215 2.499745 3.690085 4.378860 20 H 4.350723 4.800680 4.761829 6.414132 6.414132 21 H 2.954042 3.244572 3.995649 5.460741 5.460741 22 O 2.976495 4.259814 4.312071 5.179891 4.634585 23 O 3.452841 3.507116 2.769303 4.634585 5.179891 11 12 13 14 15 11 H 0.000000 12 H 2.500526 0.000000 13 H 2.532278 4.257605 0.000000 14 H 4.192053 4.909137 2.337060 0.000000 15 C 2.178155 3.336658 2.696398 3.301803 0.000000 16 C 3.487798 3.886397 3.301803 2.696398 1.553808 17 C 3.881663 3.807436 4.959464 4.959464 2.307384 18 H 2.499745 4.255215 2.450798 3.399759 1.097056 19 H 4.194487 4.917093 3.399759 2.450798 2.212415 20 H 4.761829 4.800680 5.844900 5.844900 3.159019 21 H 3.995648 3.244571 5.386764 5.386764 2.904984 22 O 2.769303 3.507116 4.043751 4.658143 1.424969 23 O 4.312071 4.259814 4.658143 4.043751 2.363282 16 17 18 19 20 16 C 0.000000 17 C 2.307384 0.000000 18 H 2.212415 3.103723 0.000000 19 H 1.097056 3.103723 2.375613 0.000000 20 H 3.159019 1.096758 3.730211 3.730211 0.000000 21 H 2.904984 1.099744 3.866311 3.866311 1.800132 22 O 2.363282 1.413533 2.040217 3.097911 2.049527 23 O 1.424969 1.413533 3.097911 2.040217 2.049527 21 22 23 21 H 0.000000 22 O 2.073096 0.000000 23 O 2.073096 2.287650 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 0.632222 -0.669375 1.479901 2 6 0 0.731374 -1.294556 0.107858 3 6 0 2.034368 -0.777990 -0.570710 4 6 0 2.034368 0.777990 -0.570710 5 6 0 0.731374 1.294556 0.107858 6 6 0 0.632222 0.669374 1.479901 7 1 0 0.566538 -1.277764 2.377874 8 1 0 0.712561 -2.387804 0.142003 9 1 0 2.901513 -1.169737 -0.030591 10 1 0 2.901513 1.169737 -0.030591 11 1 0 0.712561 2.387804 0.142004 12 1 0 0.566538 1.277763 2.377875 13 1 0 2.094661 1.168530 -1.594544 14 1 0 2.094661 -1.168530 -1.594545 15 6 0 -0.440417 0.776904 -0.763537 16 6 0 -0.440417 -0.776904 -0.763537 17 6 0 -2.344544 0.000000 0.282762 18 1 0 -0.349286 1.187807 -1.776645 19 1 0 -0.349286 -1.187806 -1.776645 20 1 0 -3.404966 0.000000 0.002795 21 1 0 -2.243171 0.000000 1.377824 22 8 0 -1.726696 1.143825 -0.272220 23 8 0 -1.726696 -1.143825 -0.272220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406861 1.1622975 1.0592410 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 3 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00003 4 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 5 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 6 3S 0.00009 0.00025 0.00091 0.00003 0.00294 7 3PX -0.00003 -0.00003 -0.00005 0.00001 -0.00009 8 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 9 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 10 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 11 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 12 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 13 4XY -0.00002 0.00000 0.00001 -0.00006 -0.00009 14 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 15 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00007 16 2 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 17 2S -0.00005 0.00006 0.00017 -0.00022 -0.00041 18 2PX 0.00004 -0.00005 0.00002 0.00008 -0.00020 19 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 20 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 21 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 22 3PX -0.00018 0.00030 0.00020 -0.00182 -0.00267 23 3PY 0.00005 -0.00017 -0.00067 0.00046 0.00144 24 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 25 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 26 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 27 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 28 4XY -0.00002 0.00003 0.00004 -0.00002 -0.00007 29 4XZ 0.00002 0.00000 0.00003 -0.00006 -0.00006 30 4YZ 0.00000 -0.00001 -0.00003 0.00003 0.00002 31 3 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 32 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 33 2PX 0.00003 -0.00003 0.00001 0.00010 0.00014 34 2PY 0.00001 0.00002 -0.00003 -0.00002 0.00004 35 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 36 3S 0.00066 -0.00048 0.00016 0.00054 0.00079 37 3PX -0.00045 0.00027 -0.00025 -0.00044 -0.00097 38 3PY 0.00012 0.00007 0.00014 -0.00009 -0.00025 39 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 40 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 41 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 42 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 43 4XY 0.00000 -0.00002 -0.00001 0.00002 -0.00004 44 4XZ -0.00001 0.00000 -0.00002 0.00003 0.00005 45 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 46 4 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 47 2S 0.00011 0.00010 -0.00006 -0.00018 0.00024 48 2PX -0.00003 -0.00003 0.00001 0.00010 -0.00014 49 2PY 0.00001 -0.00002 0.00003 0.00002 0.00004 50 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 51 3S -0.00066 -0.00048 0.00016 0.00054 -0.00079 52 3PX 0.00045 0.00027 -0.00025 -0.00044 0.00097 53 3PY 0.00012 -0.00007 -0.00014 0.00009 -0.00025 54 3PZ 0.00013 0.00002 -0.00002 -0.00038 0.00078 55 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 56 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 57 4ZZ 0.00003 0.00005 -0.00001 -0.00006 0.00009 58 4XY 0.00000 0.00002 0.00001 -0.00002 -0.00004 59 4XZ 0.00001 0.00000 -0.00002 0.00003 -0.00005 60 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 61 5 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 62 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 63 2PX -0.00004 -0.00005 0.00002 0.00008 0.00020 64 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 65 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 66 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 67 3PX 0.00018 0.00030 0.00020 -0.00182 0.00267 68 3PY 0.00005 0.00017 0.00067 -0.00046 0.00144 69 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 70 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 71 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 72 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 73 4XY -0.00002 -0.00003 -0.00004 0.00002 -0.00007 74 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 75 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 76 6 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 77 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 78 2PX -0.00003 -0.00002 0.00006 0.00001 0.00003 79 2PY 0.00000 0.00004 0.00003 0.00007 0.00006 80 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 81 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 82 3PX 0.00003 -0.00003 -0.00005 0.00001 0.00009 83 3PY 0.00002 -0.00005 0.00012 -0.00040 0.00207 84 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 85 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 86 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 87 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 88 4XY -0.00002 0.00000 -0.00001 0.00006 -0.00009 89 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 90 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 91 7 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 92 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 93 8 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 94 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 95 9 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 96 2S 0.00014 -0.00006 0.00011 0.00041 0.00062 97 10 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 98 2S -0.00014 -0.00006 0.00011 0.00041 -0.00062 99 11 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 100 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 101 12 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 102 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 103 13 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00012 104 2S 0.00004 0.00003 0.00001 -0.00041 0.00053 105 14 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00012 106 2S -0.00004 0.00003 0.00001 -0.00041 -0.00053 107 15 C 1S 0.00001 -0.00001 -0.00018 0.70222 -0.70256 108 2S 0.00011 0.00017 -0.00039 0.03513 -0.03645 109 2PX -0.00026 -0.00020 -0.00002 -0.00041 0.00029 110 2PY 0.00009 0.00010 0.00016 -0.00008 -0.00005 111 2PZ 0.00011 0.00007 -0.00002 0.00038 -0.00042 112 3S -0.00157 -0.00120 0.00121 -0.01053 0.02515 113 3PX 0.00142 0.00074 -0.00080 -0.00035 0.00035 114 3PY -0.00030 -0.00041 -0.00052 -0.00067 -0.00479 115 3PZ -0.00047 -0.00007 0.00087 -0.00144 0.00404 116 4XX 0.00018 0.00011 0.00012 -0.00611 0.00583 117 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00583 118 4ZZ 0.00004 0.00001 -0.00007 -0.00609 0.00574 119 4XY -0.00006 -0.00007 0.00004 -0.00006 -0.00001 120 4XZ -0.00005 -0.00004 -0.00014 -0.00009 0.00008 121 4YZ 0.00002 0.00004 -0.00001 -0.00010 -0.00002 122 16 C 1S -0.00001 -0.00001 -0.00018 0.70222 0.70256 123 2S -0.00011 0.00017 -0.00039 0.03513 0.03645 124 2PX 0.00026 -0.00020 -0.00002 -0.00041 -0.00029 125 2PY 0.00009 -0.00010 -0.00016 0.00008 -0.00005 126 2PZ -0.00011 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0.00000 0.00009 -0.00874 0.00009 0.00000 147 4YY 0.00000 0.00037 -0.00872 -0.00003 0.00000 148 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 149 4XY 0.00012 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 -0.00007 -0.00005 -0.00020 0.00000 151 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 152 18 H 1S 0.00005 0.00008 0.00006 -0.00019 -0.00019 153 2S -0.00002 0.00010 0.00025 0.00155 -0.00120 154 19 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 155 2S 0.00002 0.00010 0.00025 0.00155 0.00120 156 20 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 157 2S 0.00000 0.00010 0.00232 0.00039 0.00000 158 21 H 1S 0.00000 0.00015 -0.00003 -0.00018 0.00000 159 2S 0.00000 -0.00004 0.00287 -0.00048 0.00000 160 22 O 1S 0.70223 0.70165 -0.00008 -0.00006 0.00017 161 2S 0.01814 0.01820 -0.00003 -0.00006 0.00059 162 2PX 0.00024 0.00023 0.00010 -0.00009 0.00006 163 2PY -0.00060 -0.00056 0.00002 -0.00001 -0.00003 164 2PZ 0.00005 0.00008 -0.00005 0.00006 0.00001 165 3S 0.00955 0.00941 0.00131 0.00086 -0.00504 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98 2S 0.32221 99 11 H 1S 0.53453 100 2S 0.33361 101 12 H 1S 0.53063 102 2S 0.33829 103 13 H 1S 0.53121 104 2S 0.33292 105 14 H 1S 0.53121 106 2S 0.33292 107 15 C 1S 1.99261 108 2S 0.69756 109 2PX 0.60435 110 2PY 0.70764 111 2PZ 0.71347 112 3S 0.48199 113 3PX 0.13255 114 3PY 0.23491 115 3PZ 0.25930 116 4XX 0.00637 117 4YY -0.00086 118 4ZZ 0.00668 119 4XY 0.01078 120 4XZ 0.01509 121 4YZ 0.00783 122 16 C 1S 1.99261 123 2S 0.69756 124 2PX 0.60435 125 2PY 0.70764 126 2PZ 0.71347 127 3S 0.48199 128 3PX 0.13255 129 3PY 0.23491 130 3PZ 0.25930 131 4XX 0.00637 132 4YY -0.00086 133 4ZZ 0.00668 134 4XY 0.01078 135 4XZ 0.01509 136 4YZ 0.00783 137 17 C 1S 1.99195 138 2S 0.70945 139 2PX 0.71840 140 2PY 0.53872 141 2PZ 0.73217 142 3S 0.44131 143 3PX 0.23053 144 3PY 0.10519 145 3PZ 0.24303 146 4XX 0.01302 147 4YY 0.00460 148 4ZZ 0.01385 149 4XY 0.01904 150 4XZ 0.00722 151 4YZ 0.02011 152 18 H 1S 0.53916 153 2S 0.32744 154 19 H 1S 0.53916 155 2S 0.32744 156 20 H 1S 0.54209 157 2S 0.31911 158 21 H 1S 0.54247 159 2S 0.33106 160 22 O 1S 1.99232 161 2S 0.89334 162 2PX 0.87749 163 2PY 0.96183 164 2PZ 1.07858 165 3S 1.01987 166 3PX 0.47568 167 3PY 0.56538 168 3PZ 0.63507 169 4XX 0.00631 170 4YY -0.00268 171 4ZZ -0.01086 172 4XY 0.00775 173 4XZ 0.00335 174 4YZ 0.00529 175 23 O 1S 1.99232 176 2S 0.89334 177 2PX 0.87749 178 2PY 0.96183 179 2PZ 1.07858 180 3S 1.01987 181 3PX 0.47568 182 3PY 0.56538 183 3PZ 0.63507 184 4XX 0.00631 185 4YY -0.00268 186 4ZZ -0.01086 187 4XY 0.00775 188 4XZ 0.00335 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941697 0.360505 -0.029883 -0.030771 -0.045469 0.664726 2 C 0.360505 5.082385 0.327552 -0.043913 0.008008 -0.045469 3 C -0.029883 0.327552 5.111681 0.351543 -0.043913 -0.030771 4 C -0.030771 -0.043913 0.351543 5.111681 0.327552 -0.029883 5 C -0.045469 0.008008 -0.043913 0.327552 5.082385 0.360505 6 C 0.664726 -0.045469 -0.030771 -0.029883 0.360505 4.941697 7 H 0.367828 -0.042708 0.003026 -0.000116 0.005446 -0.047095 8 H -0.036686 0.369219 -0.036562 0.005288 0.000148 0.006232 9 H -0.004543 -0.025572 0.367222 -0.030269 0.001518 0.002201 10 H 0.002201 0.001518 -0.030269 0.367222 -0.025572 -0.004543 11 H 0.006232 0.000148 0.005288 -0.036562 0.369219 -0.036686 12 H -0.047095 0.005446 -0.000116 0.003026 -0.042708 0.367828 13 H 0.000968 0.001133 -0.032473 0.360620 -0.036319 0.005205 14 H 0.005205 -0.036319 0.360620 -0.032473 0.001133 0.000968 15 C -0.028431 -0.048107 -0.016249 -0.033795 0.343218 -0.026687 16 C -0.026687 0.343218 -0.033795 -0.016249 -0.048107 -0.028431 17 C 0.001171 0.000408 -0.000047 -0.000047 0.000408 0.001171 18 H 0.000872 0.002838 0.000491 0.000160 -0.064674 0.005960 19 H 0.005960 -0.064674 0.000160 0.000491 0.002838 0.000872 20 H 0.000368 -0.000444 0.000014 0.000014 -0.000444 0.000368 21 H 0.001422 0.002649 -0.000086 -0.000086 0.002649 0.001422 22 O -0.000935 0.000024 0.000215 0.002811 -0.049861 0.005344 23 O 0.005344 -0.049861 0.002811 0.000215 0.000024 -0.000935 7 8 9 10 11 12 1 C 0.367828 -0.036686 -0.004543 0.002201 0.006232 -0.047095 2 C -0.042708 0.369219 -0.025572 0.001518 0.000148 0.005446 3 C 0.003026 -0.036562 0.367222 -0.030269 0.005288 -0.000116 4 C -0.000116 0.005288 -0.030269 0.367222 -0.036562 0.003026 5 C 0.005446 0.000148 0.001518 -0.025572 0.369219 -0.042708 6 C -0.047095 0.006232 0.002201 -0.004543 -0.036686 0.367828 7 H 0.592201 -0.005661 0.000506 -0.000009 -0.000137 -0.006758 8 H -0.005661 0.606830 -0.002562 -0.000133 0.000001 -0.000137 9 H 0.000506 -0.002562 0.583397 -0.009863 -0.000133 -0.000009 10 H -0.000009 -0.000133 -0.009863 0.583397 -0.002562 0.000506 11 H -0.000137 0.000001 -0.000133 -0.002562 0.606830 -0.005661 12 H -0.006758 -0.000137 -0.000009 0.000506 -0.005661 0.592201 13 H 0.000018 -0.000157 0.004279 -0.036783 -0.001858 -0.000170 14 H -0.000170 -0.001858 -0.036783 0.004279 -0.000157 0.000018 15 C 0.000063 0.005480 0.000220 0.003783 -0.037270 0.002309 16 C 0.002309 -0.037270 0.003783 0.000220 0.005480 0.000063 17 C -0.000082 -0.000365 0.000002 0.000002 -0.000365 -0.000082 18 H 0.000019 -0.000193 0.000020 -0.000230 -0.003932 -0.000173 19 H -0.000173 -0.003932 -0.000230 0.000020 -0.000193 0.000019 20 H -0.000003 -0.000004 0.000000 0.000000 -0.000004 -0.000003 21 H 0.000313 0.000090 0.000001 0.000001 0.000090 0.000313 22 O -0.000027 -0.000065 0.000001 -0.000061 0.000432 0.000132 23 O 0.000132 0.000432 -0.000061 0.000001 -0.000065 -0.000027 13 14 15 16 17 18 1 C 0.000968 0.005205 -0.028431 -0.026687 0.001171 0.000872 2 C 0.001133 -0.036319 -0.048107 0.343218 0.000408 0.002838 3 C -0.032473 0.360620 -0.016249 -0.033795 -0.000047 0.000491 4 C 0.360620 -0.032473 -0.033795 -0.016249 -0.000047 0.000160 5 C -0.036319 0.001133 0.343218 -0.048107 0.000408 -0.064674 6 C 0.005205 0.000968 -0.026687 -0.028431 0.001171 0.005960 7 H 0.000018 -0.000170 0.000063 0.002309 -0.000082 0.000019 8 H -0.000157 -0.001858 0.005480 -0.037270 -0.000365 -0.000193 9 H 0.004279 -0.036783 0.000220 0.003783 0.000002 0.000020 10 H -0.036783 0.004279 0.003783 0.000220 0.000002 -0.000230 11 H -0.001858 -0.000157 -0.037270 0.005480 -0.000365 -0.003932 12 H -0.000170 0.000018 0.002309 0.000063 -0.000082 -0.000173 13 H 0.605967 -0.008683 -0.005205 0.001435 -0.000008 0.006535 14 H -0.008683 0.605967 0.001435 -0.005205 -0.000008 -0.000441 15 C -0.005205 0.001435 4.892630 0.331143 -0.059602 0.365726 16 C 0.001435 -0.005205 0.331143 4.892630 -0.059602 -0.034798 17 C -0.000008 -0.000008 -0.059602 -0.059602 4.639606 0.006309 18 H 0.006535 -0.000441 0.365726 -0.034798 0.006309 0.627299 19 H -0.000441 0.006535 -0.034798 0.365726 0.006309 -0.005568 20 H 0.000000 0.000000 0.003252 0.003252 0.364983 0.000260 21 H -0.000003 -0.000003 0.001235 0.001235 0.358832 -0.000527 22 O 0.000069 0.000001 0.246287 -0.036361 0.264797 -0.041649 23 O 0.000001 0.000069 -0.036361 0.246287 0.264797 0.002296 19 20 21 22 23 1 C 0.005960 0.000368 0.001422 -0.000935 0.005344 2 C -0.064674 -0.000444 0.002649 0.000024 -0.049861 3 C 0.000160 0.000014 -0.000086 0.000215 0.002811 4 C 0.000491 0.000014 -0.000086 0.002811 0.000215 5 C 0.002838 -0.000444 0.002649 -0.049861 0.000024 6 C 0.000872 0.000368 0.001422 0.005344 -0.000935 7 H -0.000173 -0.000003 0.000313 -0.000027 0.000132 8 H -0.003932 -0.000004 0.000090 -0.000065 0.000432 9 H -0.000230 0.000000 0.000001 0.000001 -0.000061 10 H 0.000020 0.000000 0.000001 -0.000061 0.000001 11 H -0.000193 -0.000004 0.000090 0.000432 -0.000065 12 H 0.000019 -0.000003 0.000313 0.000132 -0.000027 13 H -0.000441 0.000000 -0.000003 0.000069 0.000001 14 H 0.006535 0.000000 -0.000003 0.000001 0.000069 15 C -0.034798 0.003252 0.001235 0.246287 -0.036361 16 C 0.365726 0.003252 0.001235 -0.036361 0.246287 17 C 0.006309 0.364983 0.358832 0.264797 0.264797 18 H -0.005568 0.000260 -0.000527 -0.041649 0.002296 19 H 0.627300 0.000260 -0.000527 0.002296 -0.041649 20 H 0.000260 0.627350 -0.069857 -0.034084 -0.034084 21 H -0.000527 -0.069857 0.673620 -0.049626 -0.049626 22 O 0.002296 -0.034084 -0.049626 8.247638 -0.048662 23 O -0.041649 -0.034084 -0.049626 -0.048662 8.247638 Mulliken charges: 1 1 C -0.113998 2 C -0.147984 3 C -0.276459 4 C -0.276459 5 C -0.147984 6 C -0.113998 7 H 0.131078 8 H 0.131865 9 H 0.146875 10 H 0.146875 11 H 0.131865 12 H 0.131078 13 H 0.135870 14 H 0.135870 15 C 0.129724 16 C 0.129724 17 C 0.211411 18 H 0.133402 19 H 0.133402 20 H 0.138806 21 H 0.126467 22 O -0.508716 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C -0.016118 3 C 0.006286 4 C 0.006286 5 C -0.016118 6 C 0.017080 15 C 0.263126 16 C 0.263126 17 C 0.476685 22 O -0.508716 23 O -0.508716 Electronic spatial extent (au): = 1343.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= 6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7019 YYYY= -445.6100 ZZZZ= -349.6686 XXXY= 0.0000 XXXZ= -5.4141 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3191 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749066099531D+02 E-N=-2.515053749005D+03 KE= 4.960199762781D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271090 13 O -0.988643 2.734629 14 O -0.863258 1.364113 15 O -0.751948 1.611599 16 O -0.750885 1.498670 17 O -0.742102 1.487953 18 O -0.639410 1.697248 19 O -0.613844 1.655556 20 O -0.594222 1.496209 21 O -0.592836 1.385346 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497109 1.188454 25 O -0.482779 1.455074 26 O -0.463443 1.149503 27 O -0.438168 1.470879 28 O -0.425410 1.185419 29 O -0.410118 1.247952 30 O -0.400081 1.349452 31 O -0.392427 1.552670 32 O -0.380534 1.272573 33 O -0.377141 1.418582 34 O -0.348714 1.567187 35 O -0.344940 1.574101 36 O -0.325571 2.237077 37 O -0.309059 1.459703 38 O -0.302317 1.580024 39 O -0.261941 1.612209 40 O -0.257652 2.138171 41 O -0.232180 1.732964 42 V 0.017469 1.384898 43 V 0.076171 0.907066 44 V 0.097385 1.288849 45 V 0.116760 0.925706 46 V 0.126804 1.647517 47 V 0.139419 1.036993 48 V 0.145294 1.227537 49 V 0.145501 1.326064 50 V 0.161939 1.279273 51 V 0.163583 1.437120 52 V 0.165199 1.462186 53 V 0.184130 1.231471 54 V 0.185444 1.244472 55 V 0.195132 1.330528 56 V 0.206792 1.720954 57 V 0.211609 1.642391 58 V 0.224739 1.678883 59 V 0.228396 1.345011 60 V 0.238406 2.262717 61 V 0.239834 1.342936 62 V 0.256816 1.671844 63 V 0.284356 1.908822 64 V 0.316901 2.134019 65 V 0.344926 1.940994 66 V 0.412314 2.084206 67 V 0.414580 2.306769 68 V 0.482693 1.591793 69 V 0.507010 2.120540 70 V 0.527165 1.955132 71 V 0.535601 1.884555 72 V 0.540798 2.627000 73 V 0.559943 2.117025 74 V 0.564685 2.336914 75 V 0.581442 1.864690 76 V 0.596312 2.428201 77 V 0.607635 2.275307 78 V 0.616798 2.488712 79 V 0.637085 2.072867 80 V 0.639006 2.727388 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258093 84 V 0.708335 2.306681 85 V 0.730288 2.110505 86 V 0.752589 2.250410 87 V 0.794189 2.417480 88 V 0.802983 2.483152 89 V 0.817738 2.356042 90 V 0.825673 2.815878 91 V 0.838850 2.570431 92 V 0.841881 2.706107 93 V 0.854249 2.520545 94 V 0.856024 2.398331 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888611 2.396612 98 V 0.889500 2.818867 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697230 102 V 0.948393 2.792775 103 V 0.962358 2.762709 104 V 0.964051 2.503738 105 V 0.977223 2.597611 106 V 1.008642 2.595914 107 V 1.070070 2.655764 108 V 1.107316 2.604108 109 V 1.108403 2.749575 110 V 1.147202 2.600385 111 V 1.178598 2.470607 112 V 1.195584 2.769829 113 V 1.215934 2.252886 114 V 1.272004 2.385670 115 V 1.284793 2.421370 116 V 1.300878 2.671131 117 V 1.385275 2.960363 118 V 1.393039 2.854084 119 V 1.479623 2.625835 120 V 1.495971 2.645314 121 V 1.503248 2.698775 122 V 1.566465 2.836012 123 V 1.618788 2.806169 124 V 1.636166 2.820494 125 V 1.681341 2.894475 126 V 1.707063 3.007274 127 V 1.707864 2.952999 128 V 1.712531 3.023377 129 V 1.746573 3.099278 130 V 1.749883 3.004564 131 V 1.761733 3.038215 132 V 1.798944 3.075334 133 V 1.834618 3.160423 134 V 1.851491 3.053066 135 V 1.865302 3.147537 136 V 1.878026 3.566519 137 V 1.928307 3.416687 138 V 1.957434 3.268097 139 V 1.959291 3.421985 140 V 1.999321 3.447028 141 V 2.013071 3.952880 142 V 2.026601 3.614265 143 V 2.043209 3.410269 144 V 2.045765 3.629253 145 V 2.059921 3.704472 146 V 2.110503 3.472698 147 V 2.117959 3.452020 148 V 2.137187 3.626207 149 V 2.218585 3.817097 150 V 2.222344 3.630895 151 V 2.245368 3.718293 152 V 2.250939 3.954370 153 V 2.282066 3.635575 154 V 2.285167 3.656076 155 V 2.310645 3.676163 156 V 2.364173 3.797309 157 V 2.417371 3.754904 158 V 2.420579 3.906938 159 V 2.446787 3.920771 160 V 2.454275 3.866001 161 V 2.483784 3.936189 162 V 2.494378 3.967507 163 V 2.546863 4.033790 164 V 2.589885 4.107259 165 V 2.630359 4.334965 166 V 2.667283 4.166697 167 V 2.674615 4.225479 168 V 2.696777 4.184090 169 V 2.699855 4.172210 170 V 2.702999 4.205266 171 V 2.743157 4.380073 172 V 2.819703 4.336328 173 V 2.843540 4.520624 174 V 2.878589 4.677371 175 V 2.888330 4.567135 176 V 2.937285 4.677538 177 V 2.970390 4.504519 178 V 3.145813 5.105367 179 V 4.028666 10.807886 180 V 4.182259 10.211083 181 V 4.204139 10.679786 182 V 4.275298 10.184721 183 V 4.293749 10.399079 184 V 4.418465 10.691726 185 V 4.422059 10.511251 186 V 4.564750 10.565205 187 V 4.570098 10.684285 188 V 4.723816 11.154865 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199762781D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G(d)|C9H12O2|MW4015|19- Nov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.1276425268,1 .6162998745,0.0175218958|C,-0.0222571322,0.9911214956,-1.3540579591|C, 1.2838059224,1.5076892844,-2.02669766|C,1.2838054243,3.0636687236,-2.0 266943934|C,-0.022257985,3.5802328482,-1.3540525666|C,-0.1276429639,2. 9550486836,0.0175246835|H,-0.197405022,1.0079089584,0.9151862279|H,-0. 0412249659,-0.1021267005,-1.3200004512|H,2.1484887535,1.1159412118,-1. 4826454898|H,2.1484879781,3.4554150661,-1.4826405364|H,-0.0412265467,4 .6734808889,-1.319990508|H,-0.1974058644,3.5634358149,0.9151915517|H,1 .3487499281,3.4542110541,-3.0502436897|H,1.3487506305,1.1171512993,-3. 0502486014|C,-1.1900772766,3.0625823832,-2.2307639977|C,-1.1900767919, 1.5087748399,-2.2307671887|C,-3.0989380257,2.2856759177,-1.1931283703| H,-1.0943445309,3.4734872332,-3.2434462597|H,-1.094343884,1.0978742125 ,-3.2434511487|H,-4.1580779347,2.2856761372,-1.4779105669|H,-3.0025416 093,2.2856737555,-0.0976170652|O,-2.4785754075,3.4295019629,-1.7452956 754|O,-2.4785746495,1.1418524616,-1.7453002304||Version=EM64W-G09RevD. 01|State=1-A|HF=-500.5857096|RMSD=4.117e-009|RMSF=2.692e-005|Dipole=0. 6590059,0.0000001,0.0376759|Quadrupole=-0.6949817,-1.3340669,2.0290486 ,0.0000034,-1.4612824,-0.0000072|PG=C01 [X(C9H12O2)]||@ I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 0 days 0 hours 8 minutes 15.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 19 18:13:01 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\y3com\exercise (2)\endo_Product_optmin_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1276425268,1.6162998745,0.0175218958 C,0,-0.0222571322,0.9911214956,-1.3540579591 C,0,1.2838059224,1.5076892844,-2.02669766 C,0,1.2838054243,3.0636687236,-2.0266943934 C,0,-0.022257985,3.5802328482,-1.3540525666 C,0,-0.1276429639,2.9550486836,0.0175246835 H,0,-0.197405022,1.0079089584,0.9151862279 H,0,-0.0412249659,-0.1021267005,-1.3200004512 H,0,2.1484887535,1.1159412118,-1.4826454898 H,0,2.1484879781,3.4554150661,-1.4826405364 H,0,-0.0412265467,4.6734808889,-1.319990508 H,0,-0.1974058644,3.5634358149,0.9151915517 H,0,1.3487499281,3.4542110541,-3.0502436897 H,0,1.3487506305,1.1171512993,-3.0502486014 C,0,-1.1900772766,3.0625823832,-2.2307639977 C,0,-1.1900767919,1.5087748399,-2.2307671887 C,0,-3.0989380257,2.2856759177,-1.1931283703 H,0,-1.0943445309,3.4734872332,-3.2434462597 H,0,-1.094343884,1.0978742125,-3.2434511487 H,0,-4.1580779347,2.2856761372,-1.4779105669 H,0,-3.0025416093,2.2856737555,-0.0976170652 O,0,-2.4785754075,3.4295019629,-1.7452956754 O,0,-2.4785746495,1.1418524616,-1.7453002304 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3387 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0939 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5493 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.556 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0941 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0974 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5573 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0941 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0974 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.511 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0939 calculate D2E/DX2 analytically ! ! R15 R(5,15) 1.5493 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0866 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.5538 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0971 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.425 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0971 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.425 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0968 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0997 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.4135 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4135 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.4405 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5123 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.0472 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.2597 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 112.5825 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.8346 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 111.069 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 106.0766 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 109.7826 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.3728 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 109.2239 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 109.5384 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 110.98 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 110.8463 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 106.8328 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.3728 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 110.98 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 110.8463 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 109.2239 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 109.5384 calculate D2E/DX2 analytically ! ! A21 A(10,4,13) 106.8328 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 108.2597 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 111.069 calculate D2E/DX2 analytically ! ! A24 A(4,5,15) 106.0766 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 112.5825 calculate D2E/DX2 analytically ! ! A26 A(6,5,15) 108.8346 calculate D2E/DX2 analytically ! ! A27 A(11,5,15) 109.7826 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 114.4405 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 124.0472 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 121.5123 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.5188 calculate D2E/DX2 analytically ! ! A32 A(5,15,18) 109.3555 calculate D2E/DX2 analytically ! ! A33 A(5,15,22) 113.7507 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 111.9965 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 104.9214 calculate D2E/DX2 analytically ! ! A36 A(18,15,22) 107.2743 calculate D2E/DX2 analytically ! ! A37 A(2,16,15) 109.5188 calculate D2E/DX2 analytically ! ! A38 A(2,16,19) 109.3555 calculate D2E/DX2 analytically ! ! A39 A(2,16,23) 113.7507 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 111.9965 calculate D2E/DX2 analytically ! ! A41 A(15,16,23) 104.9214 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 107.2743 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 110.0784 calculate D2E/DX2 analytically ! ! A44 A(20,17,22) 108.8075 calculate D2E/DX2 analytically ! ! A45 A(20,17,23) 108.8075 calculate D2E/DX2 analytically ! ! A46 A(21,17,22) 110.5276 calculate D2E/DX2 analytically ! ! A47 A(21,17,23) 110.5276 calculate D2E/DX2 analytically ! ! A48 A(22,17,23) 108.0348 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 108.7574 calculate D2E/DX2 analytically ! ! A50 A(16,23,17) 108.7574 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 57.749 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.0752 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -57.1264 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -122.2998 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 0.8761 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 122.8248 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 179.9498 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -179.9498 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -54.7007 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 66.9376 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -176.3722 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -178.7878 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -57.1495 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 59.5406 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) 61.971 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) -176.3907 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,14) -59.7006 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) 54.2164 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) 177.2902 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,23) -62.8136 calculate D2E/DX2 analytically ! ! D23 D(3,2,16,15) -62.068 calculate D2E/DX2 analytically ! ! D24 D(3,2,16,19) 61.0058 calculate D2E/DX2 analytically ! ! D25 D(3,2,16,23) -179.098 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,15) 177.8495 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,19) -59.0767 calculate D2E/DX2 analytically ! ! D28 D(8,2,16,23) 60.8196 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 120.573 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,13) -120.8797 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -120.5731 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,13) 118.5473 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,5) 120.8797 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,10) -118.5473 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 54.7007 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) 178.7878 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,15) -61.971 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -66.9376 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 57.1495 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,15) 176.3907 calculate D2E/DX2 analytically ! ! D44 D(13,4,5,6) 176.3722 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,11) -59.5406 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,15) 59.7006 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -57.749 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 122.2998 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,1) 179.0752 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,12) -0.8761 calculate D2E/DX2 analytically ! ! D51 D(15,5,6,1) 57.1264 calculate D2E/DX2 analytically ! ! D52 D(15,5,6,12) -122.8248 calculate D2E/DX2 analytically ! ! D53 D(4,5,15,16) 62.068 calculate D2E/DX2 analytically ! ! D54 D(4,5,15,18) -61.0057 calculate D2E/DX2 analytically ! ! D55 D(4,5,15,22) 179.098 calculate D2E/DX2 analytically ! ! D56 D(6,5,15,16) -54.2164 calculate D2E/DX2 analytically ! ! D57 D(6,5,15,18) -177.2902 calculate D2E/DX2 analytically ! ! D58 D(6,5,15,22) 62.8136 calculate D2E/DX2 analytically ! ! D59 D(11,5,15,16) -177.8495 calculate D2E/DX2 analytically ! ! D60 D(11,5,15,18) 59.0767 calculate D2E/DX2 analytically ! ! D61 D(11,5,15,22) -60.8196 calculate D2E/DX2 analytically ! ! D62 D(5,15,16,2) 0.0 calculate D2E/DX2 analytically ! ! D63 D(5,15,16,19) -121.4961 calculate D2E/DX2 analytically ! ! D64 D(5,15,16,23) 122.4586 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,2) 121.4961 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,19) 0.0 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,23) -116.0453 calculate D2E/DX2 analytically ! ! D68 D(22,15,16,2) -122.4586 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,19) 116.0452 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,23) 0.0 calculate D2E/DX2 analytically ! ! D71 D(5,15,22,17) -106.8078 calculate D2E/DX2 analytically ! ! D72 D(16,15,22,17) 12.8638 calculate D2E/DX2 analytically ! ! D73 D(18,15,22,17) 132.1254 calculate D2E/DX2 analytically ! ! D74 D(2,16,23,17) 106.8078 calculate D2E/DX2 analytically ! ! D75 D(15,16,23,17) -12.8638 calculate D2E/DX2 analytically ! ! D76 D(19,16,23,17) -132.1254 calculate D2E/DX2 analytically ! ! D77 D(20,17,22,15) -139.4516 calculate D2E/DX2 analytically ! ! D78 D(21,17,22,15) 99.5655 calculate D2E/DX2 analytically ! ! D79 D(23,17,22,15) -21.4783 calculate D2E/DX2 analytically ! ! D80 D(20,17,23,16) 139.4516 calculate D2E/DX2 analytically ! ! D81 D(21,17,23,16) -99.5655 calculate D2E/DX2 analytically ! ! D82 D(22,17,23,16) 21.4783 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127643 1.616300 0.017522 2 6 0 -0.022257 0.991121 -1.354058 3 6 0 1.283806 1.507689 -2.026698 4 6 0 1.283805 3.063669 -2.026694 5 6 0 -0.022258 3.580233 -1.354053 6 6 0 -0.127643 2.955049 0.017525 7 1 0 -0.197405 1.007909 0.915186 8 1 0 -0.041225 -0.102127 -1.320000 9 1 0 2.148489 1.115941 -1.482645 10 1 0 2.148488 3.455415 -1.482641 11 1 0 -0.041227 4.673481 -1.319991 12 1 0 -0.197406 3.563436 0.915192 13 1 0 1.348750 3.454211 -3.050244 14 1 0 1.348751 1.117151 -3.050249 15 6 0 -1.190077 3.062582 -2.230764 16 6 0 -1.190077 1.508775 -2.230767 17 6 0 -3.098938 2.285676 -1.193128 18 1 0 -1.094345 3.473487 -3.243446 19 1 0 -1.094344 1.097874 -3.243451 20 1 0 -4.158078 2.285676 -1.477911 21 1 0 -3.002542 2.285674 -0.097617 22 8 0 -2.478575 3.429502 -1.745296 23 8 0 -2.478575 1.141852 -1.745300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511021 0.000000 3 C 2.486527 1.557269 0.000000 4 C 2.875045 2.540412 1.555979 0.000000 5 C 2.397781 2.589111 2.540412 1.557269 0.000000 6 C 1.338749 2.397781 2.875045 2.486527 1.511021 7 H 1.086650 2.276055 3.331433 3.882627 3.434672 8 H 2.179317 1.093943 2.201508 3.503910 3.682566 9 H 2.771576 2.178130 1.094137 2.199388 3.286550 10 H 3.288404 3.286550 2.199388 1.094137 2.178130 11 H 3.338078 3.682566 3.503910 2.201508 1.093943 12 H 2.145231 3.434672 3.882627 3.331433 2.276055 13 H 3.868958 3.289911 2.200184 1.097449 2.184630 14 H 3.440945 2.184630 1.097449 2.200184 3.289911 15 C 2.876680 2.534436 2.929067 2.482285 1.549318 16 C 2.489002 1.549318 2.482285 2.929067 2.534436 17 C 3.277550 3.341816 4.528636 4.528636 3.341816 18 H 3.875251 3.298681 3.316691 2.702598 2.174988 19 H 3.440526 2.174988 2.702598 3.316691 3.298681 20 H 4.350723 4.335461 5.524539 5.524539 4.335461 21 H 2.954042 3.483763 4.764387 4.764387 3.483763 22 O 3.452841 3.483140 4.234154 3.790584 2.491844 23 O 2.976495 2.491844 3.790584 4.234154 3.483140 6 7 8 9 10 6 C 0.000000 7 H 2.145231 0.000000 8 H 3.338078 2.500526 0.000000 9 H 3.288404 3.356261 2.510974 0.000000 10 H 2.771576 4.152478 4.180598 2.339474 0.000000 11 H 2.179317 4.296141 4.775608 4.180598 2.510974 12 H 1.086650 2.555527 4.296141 4.152478 3.356261 13 H 3.440945 4.909137 4.192053 2.926509 1.759819 14 H 3.868958 4.257605 2.532278 1.759819 2.926509 15 C 2.489002 3.886397 3.487798 3.936384 3.443839 16 C 2.876680 3.336658 2.178155 3.443839 3.936384 17 C 3.277550 3.807436 3.881663 5.384012 5.384012 18 H 3.440526 4.917093 4.194487 4.378859 3.690085 19 H 3.875251 4.255215 2.499745 3.690085 4.378860 20 H 4.350723 4.800680 4.761829 6.414132 6.414132 21 H 2.954042 3.244572 3.995649 5.460741 5.460741 22 O 2.976495 4.259814 4.312071 5.179891 4.634585 23 O 3.452841 3.507116 2.769303 4.634585 5.179891 11 12 13 14 15 11 H 0.000000 12 H 2.500526 0.000000 13 H 2.532278 4.257605 0.000000 14 H 4.192053 4.909137 2.337060 0.000000 15 C 2.178155 3.336658 2.696398 3.301803 0.000000 16 C 3.487798 3.886397 3.301803 2.696398 1.553808 17 C 3.881663 3.807436 4.959464 4.959464 2.307384 18 H 2.499745 4.255215 2.450798 3.399759 1.097056 19 H 4.194487 4.917093 3.399759 2.450798 2.212415 20 H 4.761829 4.800680 5.844900 5.844900 3.159019 21 H 3.995648 3.244571 5.386764 5.386764 2.904984 22 O 2.769303 3.507116 4.043751 4.658143 1.424969 23 O 4.312071 4.259814 4.658143 4.043751 2.363282 16 17 18 19 20 16 C 0.000000 17 C 2.307384 0.000000 18 H 2.212415 3.103723 0.000000 19 H 1.097056 3.103723 2.375613 0.000000 20 H 3.159019 1.096758 3.730211 3.730211 0.000000 21 H 2.904984 1.099744 3.866311 3.866311 1.800132 22 O 2.363282 1.413533 2.040217 3.097911 2.049527 23 O 1.424969 1.413533 3.097911 2.040217 2.049527 21 22 23 21 H 0.000000 22 O 2.073096 0.000000 23 O 2.073096 2.287650 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 0.632222 -0.669375 1.479901 2 6 0 0.731374 -1.294556 0.107858 3 6 0 2.034368 -0.777990 -0.570710 4 6 0 2.034368 0.777990 -0.570710 5 6 0 0.731374 1.294556 0.107858 6 6 0 0.632222 0.669374 1.479901 7 1 0 0.566538 -1.277764 2.377874 8 1 0 0.712561 -2.387804 0.142003 9 1 0 2.901513 -1.169737 -0.030591 10 1 0 2.901513 1.169737 -0.030591 11 1 0 0.712561 2.387804 0.142004 12 1 0 0.566538 1.277763 2.377875 13 1 0 2.094661 1.168530 -1.594544 14 1 0 2.094661 -1.168530 -1.594545 15 6 0 -0.440417 0.776904 -0.763537 16 6 0 -0.440417 -0.776904 -0.763537 17 6 0 -2.344544 0.000000 0.282762 18 1 0 -0.349286 1.187807 -1.776645 19 1 0 -0.349286 -1.187806 -1.776645 20 1 0 -3.404966 0.000000 0.002795 21 1 0 -2.243171 0.000000 1.377824 22 8 0 -1.726696 1.143825 -0.272220 23 8 0 -1.726696 -1.143825 -0.272220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406861 1.1622975 1.0592410 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.194725719657 -1.264934537606 2.796607800882 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.194725719657 -1.264934537606 2.796607800882 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.194725719657 -1.264934537606 2.796607800882 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.194725719657 -1.264934537606 2.796607800882 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.382096551275 -2.446355705021 0.203821791944 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.382096551275 -2.446355705021 0.203821791944 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.382096551275 -2.446355705021 0.203821791944 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.382096551275 -2.446355705021 0.203821791944 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.844397608651 -1.470187350736 -1.078485638094 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 3.844397608651 -1.470187350736 -1.078485638094 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 3.844397608651 -1.470187350736 -1.078485638094 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.844397608651 -1.470187350736 -1.078485638094 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.844397564938 1.470187657687 -1.078485348619 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.844397564938 1.470187657687 -1.078485348619 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.844397564938 1.470187657687 -1.078485348619 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.844397564938 1.470187657687 -1.078485348619 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.382096432989 2.446355679040 0.203822192594 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.382096432989 2.446355679040 0.203822192594 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.382096432989 2.446355679040 0.203822192594 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.382096432989 2.446355679040 0.203822192594 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.194725665644 1.264934072459 2.796608006849 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.194725665644 1.264934072459 2.796608006849 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.194725665644 1.264934072459 2.796608006849 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.194725665644 1.264934072459 2.796608006849 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.070602019040 -2.414623316072 4.493531317220 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.070602019040 -2.414623316072 4.493531317220 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 1.346544714839 -4.512295251110 0.268347483612 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 1.346544714839 -4.512295251110 0.268347483612 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 5.483065464052 -2.210482361984 -0.057809275845 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 5.483065464052 -2.210482361984 -0.057809275845 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 5.483065348720 2.210482517720 -0.057808760963 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 5.483065348720 2.210482517720 -0.057808760963 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.346544481765 4.512295210931 0.268348216531 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.346544481765 4.512295210931 0.268348216531 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.070601900952 2.414622567904 4.493531714989 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.070601900952 2.414622567904 4.493531714989 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.958335713165 2.208201797770 -3.013252324852 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.958335713165 2.208201797770 -3.013252324852 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.958335692296 -2.208201094947 -3.013252769381 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.958335692296 -2.208201094947 -3.013252769381 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -0.832267100465 1.468135425238 -1.442876428329 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -0.832267100465 1.468135425238 -1.442876428329 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -0.832267100465 1.468135425238 -1.442876428329 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -0.832267100465 1.468135425238 -1.442876428329 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -0.832267080224 -1.468135294945 -1.442876583172 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -0.832267080224 -1.468135294945 -1.442876583172 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -0.832267080224 -1.468135294945 -1.442876583172 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -0.832267080224 -1.468135294945 -1.442876583172 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.430545269927 0.000000000000 0.534342790960 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -4.430545269927 0.000000000000 0.534342790960 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -4.430545269927 0.000000000000 0.534342790960 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.430545269927 0.000000000000 0.534342790960 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -0.660054892357 2.244629173917 -3.357372320695 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -0.660054892357 2.244629173917 -3.357372320695 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.660055039460 -2.244628832995 -3.357372576118 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.660055039460 -2.244628832995 -3.357372576118 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -6.434454097685 -0.000000054309 0.005281694493 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -6.434454097685 -0.000000054309 0.005281694493 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -4.238978332420 0.000000000000 2.603710111488 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -4.238978332420 0.000000000000 2.603710111488 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.262982152925 2.161515521532 -0.514422147275 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.262982152925 2.161515521532 -0.514422147275 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.262982152925 2.161515521532 -0.514422147275 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.262982152925 2.161515521532 -0.514422147275 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.262982038092 -2.161515523895 -0.514422105296 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.262982038092 -2.161515523895 -0.514422105296 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.262982038092 -2.161515523895 -0.514422105296 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.262982038092 -2.161515523895 -0.514422105296 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066099531 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\endo_Product_optmin_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709602 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.23D-13 7.57D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.54D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.69D-14 Solved reduced A of dimension 400 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 3 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00003 4 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 5 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 6 3S 0.00009 0.00025 0.00091 0.00003 0.00294 7 3PX -0.00003 -0.00003 -0.00005 0.00001 -0.00009 8 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 9 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 10 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 11 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 12 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 13 4XY -0.00002 0.00000 0.00001 -0.00006 -0.00009 14 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 15 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00007 16 2 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 17 2S -0.00005 0.00006 0.00017 -0.00022 -0.00041 18 2PX 0.00004 -0.00005 0.00002 0.00008 -0.00020 19 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 20 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 21 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 22 3PX -0.00018 0.00030 0.00020 -0.00182 -0.00267 23 3PY 0.00005 -0.00017 -0.00067 0.00046 0.00144 24 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 25 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 26 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 27 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 28 4XY -0.00002 0.00003 0.00004 -0.00002 -0.00007 29 4XZ 0.00002 0.00000 0.00003 -0.00006 -0.00006 30 4YZ 0.00000 -0.00001 -0.00003 0.00003 0.00002 31 3 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 32 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 33 2PX 0.00003 -0.00003 0.00001 0.00010 0.00014 34 2PY 0.00001 0.00002 -0.00003 -0.00002 0.00004 35 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 36 3S 0.00066 -0.00048 0.00016 0.00054 0.00079 37 3PX -0.00045 0.00027 -0.00025 -0.00044 -0.00097 38 3PY 0.00012 0.00007 0.00014 -0.00009 -0.00025 39 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 40 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 41 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 42 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 43 4XY 0.00000 -0.00002 -0.00001 0.00002 -0.00004 44 4XZ -0.00001 0.00000 -0.00002 0.00003 0.00005 45 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 46 4 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 47 2S 0.00011 0.00010 -0.00006 -0.00018 0.00024 48 2PX -0.00003 -0.00003 0.00001 0.00010 -0.00014 49 2PY 0.00001 -0.00002 0.00003 0.00002 0.00004 50 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 51 3S -0.00066 -0.00048 0.00016 0.00054 -0.00079 52 3PX 0.00045 0.00027 -0.00025 -0.00044 0.00097 53 3PY 0.00012 -0.00007 -0.00014 0.00009 -0.00025 54 3PZ 0.00013 0.00002 -0.00002 -0.00038 0.00078 55 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 56 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 57 4ZZ 0.00003 0.00005 -0.00001 -0.00006 0.00009 58 4XY 0.00000 0.00002 0.00001 -0.00002 -0.00004 59 4XZ 0.00001 0.00000 -0.00002 0.00003 -0.00005 60 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 61 5 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 62 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 63 2PX -0.00004 -0.00005 0.00002 0.00008 0.00020 64 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 65 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 66 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 67 3PX 0.00018 0.00030 0.00020 -0.00182 0.00267 68 3PY 0.00005 0.00016 0.00067 -0.00046 0.00144 69 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 70 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 71 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 72 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 73 4XY -0.00002 -0.00003 -0.00004 0.00002 -0.00007 74 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 75 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 76 6 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 77 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 78 2PX -0.00003 -0.00002 0.00006 0.00001 0.00003 79 2PY 0.00000 0.00004 0.00003 0.00007 0.00006 80 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 81 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 82 3PX 0.00003 -0.00003 -0.00005 0.00001 0.00009 83 3PY 0.00002 -0.00005 0.00012 -0.00040 0.00207 84 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 85 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 86 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 87 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 88 4XY -0.00002 0.00000 -0.00001 0.00006 -0.00009 89 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 90 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 91 7 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 92 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 93 8 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 94 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 95 9 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 96 2S 0.00014 -0.00006 0.00011 0.00041 0.00062 97 10 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 98 2S -0.00014 -0.00006 0.00011 0.00041 -0.00062 99 11 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 100 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 101 12 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 102 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 103 13 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00012 104 2S 0.00004 0.00003 0.00001 -0.00041 0.00053 105 14 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00012 106 2S -0.00004 0.00003 0.00001 -0.00041 -0.00053 107 15 C 1S 0.00001 -0.00001 -0.00018 0.70222 -0.70256 108 2S 0.00011 0.00017 -0.00039 0.03513 -0.03645 109 2PX -0.00026 -0.00020 -0.00002 -0.00041 0.00029 110 2PY 0.00009 0.00010 0.00016 -0.00008 -0.00005 111 2PZ 0.00011 0.00007 -0.00002 0.00038 -0.00042 112 3S -0.00157 -0.00120 0.00121 -0.01053 0.02515 113 3PX 0.00142 0.00074 -0.00080 -0.00035 0.00035 114 3PY -0.00030 -0.00041 -0.00052 -0.00067 -0.00479 115 3PZ -0.00047 -0.00007 0.00087 -0.00144 0.00404 116 4XX 0.00018 0.00011 0.00012 -0.00611 0.00583 117 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00583 118 4ZZ 0.00004 0.00001 -0.00007 -0.00609 0.00574 119 4XY -0.00006 -0.00007 0.00004 -0.00006 -0.00001 120 4XZ -0.00005 -0.00004 -0.00014 -0.00009 0.00008 121 4YZ 0.00002 0.00004 -0.00001 -0.00010 -0.00002 122 16 C 1S -0.00001 -0.00001 -0.00018 0.70221 0.70257 123 2S -0.00011 0.00017 -0.00039 0.03513 0.03645 124 2PX 0.00026 -0.00020 -0.00002 -0.00041 -0.00029 125 2PY 0.00009 -0.00010 -0.00016 0.00008 -0.00005 126 2PZ -0.00011 0.00007 -0.00002 0.00038 0.00042 127 3S 0.00157 -0.00120 0.00121 -0.01053 -0.02515 128 3PX -0.00142 0.00074 -0.00080 -0.00035 -0.00035 129 3PY -0.00030 0.00041 0.00052 0.00067 -0.00479 130 3PZ 0.00047 -0.00007 0.00087 -0.00144 -0.00404 131 4XX -0.00018 0.00011 0.00012 -0.00611 -0.00583 132 4YY -0.00010 0.00000 -0.00007 -0.00643 -0.00583 133 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 134 4XY -0.00006 0.00007 -0.00004 0.00006 -0.00001 135 4XZ 0.00005 -0.00004 -0.00014 -0.00009 -0.00008 136 4YZ 0.00002 -0.00004 0.00001 0.00010 -0.00002 137 17 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 138 2S 0.00000 0.00040 0.04870 -0.00069 0.00000 139 2PX 0.00000 0.00019 0.00080 -0.00002 0.00000 140 2PY 0.00044 0.00000 0.00000 0.00000 0.00016 141 2PZ 0.00000 -0.00021 -0.00058 -0.00010 0.00000 142 3S 0.00000 -0.00295 -0.01382 0.00293 0.00000 143 3PX 0.00000 -0.00061 -0.00078 0.00182 0.00000 144 3PY -0.00122 0.00000 0.00000 0.00000 0.00006 145 3PZ 0.00000 0.00072 -0.00013 -0.00027 0.00000 146 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 147 4YY 0.00000 0.00037 -0.00872 -0.00003 0.00000 148 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 149 4XY 0.00012 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 -0.00007 -0.00005 -0.00020 0.00000 151 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 152 18 H 1S 0.00005 0.00008 0.00006 -0.00019 -0.00019 153 2S -0.00002 0.00010 0.00025 0.00155 -0.00120 154 19 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 155 2S 0.00002 0.00010 0.00025 0.00155 0.00120 156 20 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 157 2S 0.00000 0.00010 0.00232 0.00039 0.00000 158 21 H 1S 0.00000 0.00015 -0.00003 -0.00018 0.00000 159 2S 0.00000 -0.00004 0.00287 -0.00048 0.00000 160 22 O 1S 0.70244 0.70144 -0.00008 -0.00006 0.00017 161 2S 0.01815 0.01820 -0.00003 -0.00006 0.00059 162 2PX 0.00024 0.00023 0.00010 -0.00009 0.00006 163 2PY -0.00060 -0.00056 0.00002 -0.00001 -0.00003 164 2PZ 0.00005 0.00008 -0.00005 0.00006 0.00001 165 3S 0.00955 0.00941 0.00131 0.00086 -0.00504 166 3PX 0.00036 0.00022 -0.00064 0.00051 -0.00128 167 3PY -0.00022 -0.00040 0.00028 0.00047 0.00055 168 3PZ -0.00006 -0.00009 0.00027 -0.00028 -0.00009 169 4XX -0.00586 -0.00583 -0.00019 -0.00036 0.00057 170 4YY -0.00584 -0.00591 -0.00050 -0.00002 0.00045 171 4ZZ -0.00584 -0.00581 0.00001 -0.00012 0.00035 172 4XY -0.00001 0.00000 -0.00017 0.00009 -0.00012 173 4XZ 0.00000 0.00004 0.00016 0.00021 -0.00028 174 4YZ 0.00002 0.00002 0.00022 0.00000 0.00009 175 23 O 1S -0.70144 0.70244 -0.00008 -0.00006 -0.00017 176 2S -0.01812 0.01822 -0.00003 -0.00006 -0.00059 177 2PX -0.00024 0.00023 0.00010 -0.00009 -0.00006 178 2PY -0.00059 0.00056 -0.00002 0.00001 -0.00003 179 2PZ -0.00005 0.00008 -0.00005 0.00006 -0.00001 180 3S -0.00954 0.00942 0.00131 0.00086 0.00504 181 3PX -0.00036 0.00022 -0.00064 0.00051 0.00128 182 3PY -0.00022 0.00040 -0.00028 -0.00047 0.00055 183 3PZ 0.00006 -0.00009 0.00027 -0.00028 0.00009 184 4XX 0.00585 -0.00584 -0.00019 -0.00036 -0.00057 185 4YY 0.00584 -0.00592 -0.00050 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0.000002 0.000002 -0.000365 -0.000082 18 H 0.000019 -0.000193 0.000020 -0.000230 -0.003932 -0.000173 19 H -0.000173 -0.003932 -0.000230 0.000020 -0.000193 0.000019 20 H -0.000003 -0.000004 0.000000 0.000000 -0.000004 -0.000003 21 H 0.000313 0.000090 0.000001 0.000001 0.000090 0.000313 22 O -0.000027 -0.000065 0.000001 -0.000061 0.000432 0.000132 23 O 0.000132 0.000432 -0.000061 0.000001 -0.000065 -0.000027 13 14 15 16 17 18 1 C 0.000968 0.005205 -0.028431 -0.026687 0.001171 0.000872 2 C 0.001133 -0.036319 -0.048107 0.343218 0.000408 0.002838 3 C -0.032473 0.360620 -0.016249 -0.033795 -0.000047 0.000491 4 C 0.360620 -0.032473 -0.033795 -0.016249 -0.000047 0.000160 5 C -0.036319 0.001133 0.343218 -0.048107 0.000408 -0.064674 6 C 0.005205 0.000968 -0.026687 -0.028431 0.001171 0.005960 7 H 0.000018 -0.000170 0.000063 0.002309 -0.000082 0.000019 8 H -0.000157 -0.001858 0.005480 -0.037270 -0.000365 -0.000193 9 H 0.004279 -0.036783 0.000220 0.003783 0.000002 0.000020 10 H -0.036783 0.004279 0.003783 0.000220 0.000002 -0.000230 11 H -0.001858 -0.000157 -0.037270 0.005480 -0.000365 -0.003932 12 H -0.000170 0.000018 0.002309 0.000063 -0.000082 -0.000173 13 H 0.605967 -0.008683 -0.005205 0.001435 -0.000008 0.006535 14 H -0.008683 0.605967 0.001435 -0.005205 -0.000008 -0.000441 15 C -0.005205 0.001435 4.892630 0.331143 -0.059602 0.365726 16 C 0.001435 -0.005205 0.331143 4.892630 -0.059602 -0.034798 17 C -0.000008 -0.000008 -0.059602 -0.059602 4.639606 0.006309 18 H 0.006535 -0.000441 0.365726 -0.034798 0.006309 0.627300 19 H -0.000441 0.006535 -0.034798 0.365726 0.006309 -0.005568 20 H 0.000000 0.000000 0.003252 0.003252 0.364983 0.000260 21 H -0.000003 -0.000003 0.001235 0.001235 0.358832 -0.000527 22 O 0.000069 0.000001 0.246287 -0.036361 0.264797 -0.041649 23 O 0.000001 0.000069 -0.036361 0.246287 0.264797 0.002296 19 20 21 22 23 1 C 0.005960 0.000368 0.001422 -0.000935 0.005344 2 C -0.064674 -0.000444 0.002649 0.000024 -0.049861 3 C 0.000160 0.000014 -0.000086 0.000215 0.002811 4 C 0.000491 0.000014 -0.000086 0.002811 0.000215 5 C 0.002838 -0.000444 0.002649 -0.049861 0.000024 6 C 0.000872 0.000368 0.001422 0.005344 -0.000935 7 H -0.000173 -0.000003 0.000313 -0.000027 0.000132 8 H -0.003932 -0.000004 0.000090 -0.000065 0.000432 9 H -0.000230 0.000000 0.000001 0.000001 -0.000061 10 H 0.000020 0.000000 0.000001 -0.000061 0.000001 11 H -0.000193 -0.000004 0.000090 0.000432 -0.000065 12 H 0.000019 -0.000003 0.000313 0.000132 -0.000027 13 H -0.000441 0.000000 -0.000003 0.000069 0.000001 14 H 0.006535 0.000000 -0.000003 0.000001 0.000069 15 C -0.034798 0.003252 0.001235 0.246287 -0.036361 16 C 0.365726 0.003252 0.001235 -0.036361 0.246287 17 C 0.006309 0.364983 0.358832 0.264797 0.264797 18 H -0.005568 0.000260 -0.000527 -0.041649 0.002296 19 H 0.627300 0.000260 -0.000527 0.002296 -0.041649 20 H 0.000260 0.627350 -0.069857 -0.034084 -0.034084 21 H -0.000527 -0.069857 0.673620 -0.049626 -0.049626 22 O 0.002296 -0.034084 -0.049626 8.247638 -0.048662 23 O -0.041649 -0.034084 -0.049626 -0.048662 8.247638 Mulliken charges: 1 1 C -0.113998 2 C -0.147983 3 C -0.276459 4 C -0.276459 5 C -0.147983 6 C -0.113998 7 H 0.131078 8 H 0.131865 9 H 0.146875 10 H 0.146875 11 H 0.131865 12 H 0.131078 13 H 0.135870 14 H 0.135870 15 C 0.129724 16 C 0.129724 17 C 0.211412 18 H 0.133402 19 H 0.133402 20 H 0.138806 21 H 0.126467 22 O -0.508716 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C -0.016118 3 C 0.006286 4 C 0.006286 5 C -0.016118 6 C 0.017080 15 C 0.263126 16 C 0.263126 17 C 0.476685 22 O -0.508716 23 O -0.508716 APT charges: 1 1 C -0.035101 2 C 0.049084 3 C 0.091033 4 C 0.091033 5 C 0.049084 6 C -0.035101 7 H 0.011831 8 H -0.043183 9 H -0.040329 10 H -0.040329 11 H -0.043183 12 H 0.011831 13 H -0.042335 14 H -0.042335 15 C 0.434933 16 C 0.434933 17 C 0.839480 18 H -0.070861 19 H -0.070861 20 H -0.079990 21 H -0.093061 22 O -0.688287 23 O -0.688287 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023271 2 C 0.005901 3 C 0.008369 4 C 0.008369 5 C 0.005901 6 C -0.023271 15 C 0.364073 16 C 0.364073 17 C 0.666429 22 O -0.688287 23 O -0.688287 Electronic spatial extent (au): = 1343.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= 6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7020 YYYY= -445.6100 ZZZZ= -349.6686 XXXY= 0.0000 XXXZ= -5.4141 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3191 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749066099531D+02 E-N=-2.515053746605D+03 KE= 4.960199754171D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271090 13 O -0.988643 2.734629 14 O -0.863258 1.364113 15 O -0.751948 1.611599 16 O -0.750885 1.498670 17 O -0.742102 1.487953 18 O -0.639410 1.697248 19 O -0.613844 1.655556 20 O -0.594222 1.496209 21 O -0.592836 1.385346 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497108 1.188454 25 O -0.482779 1.455074 26 O -0.463443 1.149504 27 O -0.438168 1.470879 28 O -0.425410 1.185418 29 O -0.410119 1.247952 30 O -0.400080 1.349452 31 O -0.392427 1.552669 32 O -0.380534 1.272573 33 O -0.377141 1.418582 34 O -0.348714 1.567187 35 O -0.344940 1.574100 36 O -0.325571 2.237078 37 O -0.309059 1.459703 38 O -0.302317 1.580024 39 O -0.261941 1.612207 40 O -0.257652 2.138171 41 O -0.232180 1.732966 42 V 0.017469 1.384898 43 V 0.076171 0.907066 44 V 0.097385 1.288848 45 V 0.116760 0.925706 46 V 0.126804 1.647515 47 V 0.139419 1.036993 48 V 0.145294 1.227537 49 V 0.145501 1.326065 50 V 0.161939 1.279273 51 V 0.163583 1.437120 52 V 0.165199 1.462187 53 V 0.184130 1.231471 54 V 0.185444 1.244472 55 V 0.195132 1.330528 56 V 0.206792 1.720953 57 V 0.211609 1.642392 58 V 0.224739 1.678882 59 V 0.228396 1.345011 60 V 0.238406 2.262718 61 V 0.239834 1.342936 62 V 0.256816 1.671844 63 V 0.284356 1.908821 64 V 0.316901 2.134019 65 V 0.344926 1.940994 66 V 0.412314 2.084201 67 V 0.414580 2.306775 68 V 0.482693 1.591793 69 V 0.507011 2.120540 70 V 0.527164 1.955131 71 V 0.535601 1.884555 72 V 0.540798 2.627000 73 V 0.559943 2.117026 74 V 0.564685 2.336914 75 V 0.581442 1.864691 76 V 0.596312 2.428201 77 V 0.607635 2.275307 78 V 0.616798 2.488712 79 V 0.637085 2.072867 80 V 0.639006 2.727388 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258093 84 V 0.708335 2.306681 85 V 0.730288 2.110505 86 V 0.752589 2.250410 87 V 0.794189 2.417481 88 V 0.802983 2.483152 89 V 0.817738 2.356042 90 V 0.825673 2.815878 91 V 0.838850 2.570431 92 V 0.841881 2.706108 93 V 0.854249 2.520545 94 V 0.856024 2.398331 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888611 2.396612 98 V 0.889500 2.818866 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697230 102 V 0.948393 2.792775 103 V 0.962358 2.762709 104 V 0.964051 2.503738 105 V 0.977223 2.597611 106 V 1.008643 2.595914 107 V 1.070070 2.655763 108 V 1.107316 2.604108 109 V 1.108403 2.749575 110 V 1.147202 2.600385 111 V 1.178598 2.470607 112 V 1.195584 2.769829 113 V 1.215934 2.252886 114 V 1.272004 2.385670 115 V 1.284793 2.421370 116 V 1.300878 2.671131 117 V 1.385275 2.960363 118 V 1.393039 2.854084 119 V 1.479623 2.625835 120 V 1.495971 2.645314 121 V 1.503248 2.698775 122 V 1.566465 2.836012 123 V 1.618788 2.806169 124 V 1.636166 2.820494 125 V 1.681341 2.894475 126 V 1.707063 3.007274 127 V 1.707864 2.952999 128 V 1.712531 3.023377 129 V 1.746573 3.099278 130 V 1.749883 3.004564 131 V 1.761733 3.038215 132 V 1.798944 3.075334 133 V 1.834618 3.160423 134 V 1.851491 3.053065 135 V 1.865302 3.147537 136 V 1.878026 3.566519 137 V 1.928307 3.416687 138 V 1.957434 3.268097 139 V 1.959291 3.421985 140 V 1.999321 3.447027 141 V 2.013071 3.952880 142 V 2.026601 3.614265 143 V 2.043209 3.410268 144 V 2.045765 3.629254 145 V 2.059921 3.704472 146 V 2.110503 3.472698 147 V 2.117959 3.452020 148 V 2.137187 3.626207 149 V 2.218585 3.817097 150 V 2.222344 3.630895 151 V 2.245368 3.718293 152 V 2.250939 3.954370 153 V 2.282066 3.635575 154 V 2.285167 3.656076 155 V 2.310645 3.676163 156 V 2.364173 3.797309 157 V 2.417371 3.754904 158 V 2.420579 3.906938 159 V 2.446787 3.920771 160 V 2.454275 3.866001 161 V 2.483784 3.936189 162 V 2.494378 3.967507 163 V 2.546863 4.033790 164 V 2.589885 4.107259 165 V 2.630359 4.334965 166 V 2.667283 4.166697 167 V 2.674615 4.225479 168 V 2.696777 4.184090 169 V 2.699855 4.172210 170 V 2.702999 4.205266 171 V 2.743157 4.380073 172 V 2.819703 4.336328 173 V 2.843540 4.520624 174 V 2.878589 4.677371 175 V 2.888330 4.567135 176 V 2.937285 4.677538 177 V 2.970390 4.504519 178 V 3.145813 5.105367 179 V 4.028666 10.807886 180 V 4.182259 10.211083 181 V 4.204139 10.679786 182 V 4.275298 10.184721 183 V 4.293749 10.399079 184 V 4.418465 10.691726 185 V 4.422059 10.511251 186 V 4.564750 10.565205 187 V 4.570098 10.684285 188 V 4.723816 11.154865 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199754171D+02 Exact polarizability: 91.661 0.000 87.263 -4.524 0.000 85.071 Approx polarizability: 121.204 0.000 141.886 -5.895 0.000 125.786 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.8776 -0.0009 -0.0009 0.0004 8.7542 9.6998 Low frequencies --- 82.0108 179.8811 221.6573 Diagonal vibrational polarizability: 11.8382364 3.6653884 7.4604519 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 82.0106 179.8764 221.6568 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0566 6.1512 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 0.03 -0.07 0.00 -0.02 -0.03 -0.07 -0.02 2 6 -0.06 0.03 0.07 -0.03 0.00 -0.02 0.00 -0.01 -0.04 3 6 0.00 -0.07 0.11 0.01 0.00 0.05 0.08 0.00 0.13 4 6 0.00 -0.07 -0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 5 6 0.06 0.03 -0.07 -0.03 0.00 -0.02 0.00 -0.01 0.04 6 6 0.06 0.12 -0.03 -0.07 0.00 -0.02 0.03 -0.07 0.02 7 1 -0.10 0.17 0.07 -0.10 0.00 -0.02 -0.04 -0.09 -0.04 8 1 -0.12 0.04 0.13 -0.03 0.00 -0.02 -0.01 -0.01 -0.08 9 1 -0.05 0.00 0.25 -0.02 0.00 0.09 -0.01 0.19 0.42 10 1 0.05 0.00 -0.25 -0.02 0.00 0.09 0.01 0.19 -0.42 11 1 0.12 0.04 -0.13 -0.03 0.00 -0.02 0.01 -0.01 0.08 12 1 0.10 0.17 -0.07 -0.10 0.00 -0.02 0.04 -0.09 0.04 13 1 -0.10 -0.22 -0.17 0.06 0.00 0.05 -0.38 -0.17 -0.22 14 1 0.10 -0.22 0.17 0.06 0.00 0.05 0.38 -0.17 0.22 15 6 -0.03 0.04 0.05 0.00 0.00 -0.05 -0.01 0.04 0.02 16 6 0.03 0.04 -0.05 0.00 0.00 -0.05 0.01 0.04 -0.02 17 6 0.00 -0.15 0.00 0.19 0.00 0.21 0.00 0.03 0.00 18 1 -0.18 0.10 0.05 0.00 0.02 -0.04 0.03 0.06 0.03 19 1 0.18 0.10 -0.05 0.00 -0.02 -0.04 -0.03 0.06 -0.03 20 1 0.00 -0.06 0.00 0.09 0.00 0.62 0.00 -0.01 0.00 21 1 0.00 -0.40 0.00 0.64 0.00 0.16 0.00 0.07 0.00 22 8 0.04 -0.03 0.28 -0.02 -0.02 -0.07 -0.03 0.02 -0.05 23 8 -0.04 -0.03 -0.28 -0.02 0.02 -0.07 0.03 0.02 0.05 4 5 6 A A A Frequencies -- 223.0799 340.8105 349.4034 Red. masses -- 4.2792 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9142 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.12 0.04 -0.06 0.03 0.12 0.00 -0.07 2 6 -0.02 0.00 0.11 0.06 -0.05 0.04 -0.03 0.00 -0.07 3 6 -0.09 0.00 -0.04 0.04 0.16 0.04 0.09 0.00 0.13 4 6 -0.09 0.00 -0.04 -0.04 0.16 -0.04 0.09 0.00 0.13 5 6 -0.02 0.00 0.11 -0.06 -0.05 -0.04 -0.03 0.00 -0.07 6 6 0.20 0.00 0.12 -0.04 -0.06 -0.03 0.12 0.00 -0.07 7 1 0.44 0.00 0.14 0.09 -0.03 0.05 0.37 0.00 -0.05 8 1 -0.02 0.00 0.12 0.29 -0.06 0.03 -0.04 0.00 -0.08 9 1 -0.02 0.00 -0.14 0.04 0.26 0.12 -0.05 0.00 0.35 10 1 -0.02 0.00 -0.14 -0.04 0.26 -0.12 -0.05 0.00 0.35 11 1 -0.02 0.00 0.12 -0.29 -0.06 -0.03 -0.04 0.00 -0.08 12 1 0.44 0.00 0.14 -0.09 -0.03 -0.05 0.37 0.00 -0.05 13 1 -0.21 0.00 -0.05 -0.16 0.12 -0.06 0.34 0.00 0.15 14 1 -0.21 0.00 -0.05 0.16 0.12 0.06 0.34 0.00 0.15 15 6 0.00 0.00 0.06 0.06 -0.18 -0.05 -0.08 -0.01 -0.04 16 6 0.00 0.00 0.06 -0.06 -0.18 0.05 -0.08 0.01 -0.04 17 6 0.01 0.00 -0.04 0.00 0.12 0.00 -0.08 0.00 0.02 18 1 0.14 -0.01 0.07 0.05 -0.27 -0.09 -0.12 0.00 -0.04 19 1 0.14 0.01 0.07 -0.05 -0.27 0.09 -0.12 0.00 -0.04 20 1 -0.04 0.00 0.19 0.00 0.32 0.00 -0.08 0.00 0.02 21 1 0.25 0.00 -0.06 0.00 0.02 0.00 -0.07 0.00 0.02 22 8 -0.10 -0.02 -0.20 0.21 0.04 0.10 -0.07 0.00 0.01 23 8 -0.10 0.02 -0.20 -0.21 0.04 -0.10 -0.07 0.00 0.01 7 8 9 A A A Frequencies -- 408.3576 482.8103 568.3997 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2705 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.03 0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 2 6 0.13 -0.05 0.05 0.15 0.02 0.01 -0.03 0.05 -0.16 3 6 0.09 -0.12 -0.01 0.19 0.01 -0.07 0.04 -0.08 -0.04 4 6 -0.09 -0.12 0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.04 5 6 -0.13 -0.05 -0.05 0.15 -0.02 0.01 0.03 0.05 0.16 6 6 -0.26 -0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 7 1 0.52 0.00 0.09 -0.49 0.00 -0.03 0.29 0.03 -0.22 8 1 0.01 -0.05 0.04 0.22 0.01 0.01 -0.06 0.06 0.05 9 1 0.15 -0.06 -0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 10 1 -0.15 -0.06 0.06 0.18 0.02 -0.08 0.10 -0.07 -0.19 11 1 -0.01 -0.05 -0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 12 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 -0.29 0.03 0.22 13 1 -0.05 -0.12 0.02 0.14 0.02 -0.06 -0.30 -0.09 0.03 14 1 0.05 -0.12 -0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 15 6 -0.08 0.07 -0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 16 6 0.08 0.07 0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 17 6 0.00 0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 18 1 -0.15 0.04 -0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 19 1 0.15 0.04 0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 20 1 0.00 -0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 21 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 22 8 -0.05 0.10 0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 23 8 0.05 0.10 -0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 10 11 12 A A A Frequencies -- 641.3392 652.8397 733.9134 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7860 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.23 -0.16 0.10 -0.07 -0.13 0.00 -0.03 2 6 -0.02 0.30 0.00 0.15 -0.07 -0.03 -0.01 -0.03 0.01 3 6 0.12 0.04 -0.07 0.17 -0.08 -0.08 0.07 -0.01 -0.03 4 6 0.12 -0.04 -0.07 -0.17 -0.08 0.08 0.07 0.01 -0.03 5 6 -0.02 -0.30 0.00 -0.15 -0.07 0.03 -0.01 0.03 0.01 6 6 -0.04 -0.01 0.23 0.16 0.10 0.07 -0.13 0.00 -0.03 7 1 0.23 -0.22 0.10 -0.38 0.09 -0.10 0.66 0.03 0.05 8 1 -0.06 0.30 -0.04 0.13 -0.06 0.16 -0.01 -0.03 0.01 9 1 0.09 -0.09 -0.11 0.28 0.01 -0.19 0.09 -0.06 -0.11 10 1 0.09 0.09 -0.11 -0.28 0.01 0.19 0.09 0.06 -0.11 11 1 -0.06 -0.30 -0.04 -0.13 -0.06 -0.16 -0.01 0.03 0.01 12 1 0.23 0.22 0.10 0.38 0.09 0.10 0.66 -0.03 0.05 13 1 -0.04 0.03 -0.05 -0.12 0.02 0.12 -0.03 -0.01 -0.05 14 1 -0.04 -0.03 -0.05 0.12 0.02 -0.12 -0.03 0.01 -0.05 15 6 -0.08 -0.05 -0.19 -0.06 -0.09 0.06 0.04 -0.01 0.05 16 6 -0.08 0.05 -0.19 0.06 -0.09 -0.06 0.04 0.01 0.05 17 6 0.00 0.00 0.01 0.00 0.08 0.00 -0.03 0.00 0.03 18 1 -0.07 0.17 -0.10 0.00 -0.05 0.08 0.02 -0.05 0.03 19 1 -0.07 -0.17 -0.10 0.00 -0.05 -0.08 0.02 0.05 0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 21 1 -0.02 0.00 0.01 0.00 0.04 0.00 -0.06 0.00 0.03 22 8 0.01 0.01 0.03 -0.04 0.07 0.03 0.00 -0.06 -0.01 23 8 0.01 -0.01 0.03 0.04 0.07 -0.03 0.00 0.06 -0.01 13 14 15 A A A Frequencies -- 744.3298 791.6755 812.5851 Red. masses -- 7.1264 2.1583 4.8431 Frc consts -- 2.3262 0.7970 1.8841 IR Inten -- 3.8495 4.4203 6.3665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.01 0.02 0.00 0.01 -0.05 -0.04 0.08 2 6 0.02 -0.05 0.02 0.05 -0.10 0.05 0.06 0.04 0.03 3 6 0.06 0.00 -0.02 0.02 -0.02 0.07 0.17 -0.05 -0.05 4 6 0.06 0.00 -0.02 0.02 0.02 0.07 -0.17 -0.05 0.05 5 6 0.02 0.05 0.02 0.05 0.10 0.05 -0.06 0.04 -0.03 6 6 -0.08 0.00 0.01 0.02 0.00 0.01 0.05 -0.04 -0.08 7 1 0.36 0.03 0.06 -0.02 0.07 0.05 -0.18 0.04 0.13 8 1 0.13 -0.05 0.08 0.09 -0.10 0.11 -0.20 0.05 -0.10 9 1 0.08 -0.02 -0.07 0.19 -0.20 -0.32 0.29 0.05 -0.18 10 1 0.08 0.02 -0.07 0.19 0.20 -0.32 -0.29 0.05 0.18 11 1 0.13 0.05 0.08 0.09 0.10 0.11 0.20 0.05 0.10 12 1 0.36 -0.03 0.06 -0.02 -0.07 0.05 0.18 0.04 -0.13 13 1 0.01 -0.01 -0.03 -0.31 -0.24 -0.05 -0.06 0.03 0.09 14 1 0.01 0.01 -0.03 -0.31 0.24 -0.05 0.06 0.03 -0.09 15 6 -0.08 0.14 0.03 -0.02 0.08 -0.15 0.03 0.20 -0.09 16 6 -0.08 -0.14 0.03 -0.02 -0.08 -0.15 -0.03 0.20 0.09 17 6 0.15 0.00 -0.13 -0.04 0.00 0.03 0.00 -0.03 0.00 18 1 0.00 0.01 -0.02 -0.11 0.23 -0.09 0.06 0.23 -0.09 19 1 0.00 -0.01 -0.02 -0.11 -0.23 -0.09 -0.06 0.23 0.09 20 1 0.12 0.00 0.04 -0.04 0.00 0.00 0.00 0.30 0.00 21 1 0.40 0.00 -0.18 -0.09 0.00 0.04 0.00 0.03 0.00 22 8 -0.05 0.40 0.03 -0.02 -0.03 0.02 0.18 -0.14 -0.04 23 8 -0.05 -0.40 0.03 -0.02 0.03 0.02 -0.18 -0.14 0.04 16 17 18 A A A Frequencies -- 834.7067 859.3938 865.8210 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1447 9.1978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.10 0.02 0.04 0.13 -0.04 0.00 0.00 2 6 0.03 0.12 -0.02 -0.06 -0.15 0.01 0.11 0.03 0.00 3 6 -0.02 0.09 0.11 0.03 0.05 -0.01 -0.10 0.13 0.00 4 6 -0.02 -0.09 0.11 -0.03 0.05 0.01 -0.10 -0.13 0.00 5 6 0.03 -0.12 -0.02 0.06 -0.15 -0.01 0.11 -0.03 0.00 6 6 0.00 -0.01 -0.10 -0.02 0.04 -0.13 -0.04 0.00 0.00 7 1 0.04 -0.02 -0.12 0.12 0.30 0.32 0.19 -0.03 -0.01 8 1 0.08 0.12 -0.11 -0.06 -0.15 0.00 0.45 0.03 0.01 9 1 0.04 -0.24 -0.23 0.09 0.12 -0.06 -0.11 0.34 0.17 10 1 0.04 0.24 -0.23 -0.09 0.12 0.06 -0.11 -0.34 0.17 11 1 0.08 -0.12 -0.11 0.06 -0.15 0.00 0.45 -0.03 0.01 12 1 0.04 0.02 -0.12 -0.12 0.30 -0.32 0.19 0.03 -0.01 13 1 -0.37 -0.35 -0.02 -0.08 0.14 0.05 0.08 0.06 0.09 14 1 -0.37 0.35 -0.02 0.08 0.14 -0.05 0.08 -0.06 0.09 15 6 0.00 -0.06 0.07 0.06 0.01 0.16 0.02 0.08 -0.03 16 6 0.00 0.06 0.07 -0.06 0.01 -0.16 0.02 -0.08 -0.03 17 6 0.00 0.00 -0.01 0.00 0.02 0.00 -0.02 0.00 0.02 18 1 0.05 -0.13 0.05 0.15 0.23 0.26 -0.02 0.17 0.00 19 1 0.05 0.13 0.05 -0.15 0.23 -0.26 -0.02 -0.17 0.00 20 1 0.00 0.00 0.02 0.00 0.03 0.00 -0.02 0.00 0.00 21 1 0.05 0.00 -0.01 0.00 -0.01 0.00 -0.06 0.00 0.02 22 8 0.00 0.03 -0.01 -0.02 -0.01 -0.02 -0.02 -0.02 0.00 23 8 0.00 -0.03 -0.01 0.02 -0.01 0.02 -0.02 0.02 0.00 19 20 21 A A A Frequencies -- 916.2200 959.8044 971.3696 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2337 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 -0.01 -0.04 0.15 -0.11 0.00 -0.03 2 6 0.10 0.06 0.03 0.02 -0.11 -0.13 -0.02 0.00 0.01 3 6 -0.04 -0.02 0.12 -0.01 0.07 0.02 0.02 0.00 0.00 4 6 0.04 -0.02 -0.12 -0.01 -0.07 0.02 -0.02 0.00 0.00 5 6 -0.10 0.06 -0.03 0.02 0.11 -0.13 0.02 0.00 -0.01 6 6 0.01 -0.02 0.01 -0.01 0.04 0.15 0.11 0.00 0.03 7 1 0.08 -0.08 -0.05 0.00 -0.04 0.17 0.69 -0.04 0.00 8 1 0.26 0.06 0.03 0.10 -0.12 -0.41 -0.06 0.00 0.04 9 1 0.09 -0.10 -0.15 0.00 0.00 -0.06 0.06 0.02 -0.05 10 1 -0.09 -0.10 0.15 0.00 0.00 -0.06 -0.06 0.02 0.05 11 1 -0.26 0.06 -0.03 0.10 0.12 -0.41 0.06 0.00 -0.04 12 1 -0.08 -0.08 0.05 0.00 0.04 0.17 -0.69 -0.04 0.00 13 1 0.42 -0.12 -0.13 0.06 -0.30 -0.07 0.03 0.02 0.01 14 1 -0.42 -0.12 0.13 0.06 0.30 -0.07 -0.03 0.02 -0.01 15 6 0.00 0.00 0.13 -0.02 -0.05 0.02 0.00 0.00 -0.01 16 6 0.00 0.00 -0.13 -0.02 0.05 0.02 0.00 0.00 0.01 17 6 0.00 0.12 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 18 1 0.00 0.17 0.20 -0.11 -0.30 -0.10 0.00 -0.02 -0.02 19 1 0.00 0.17 -0.20 -0.11 0.30 -0.10 0.00 -0.02 0.02 20 1 0.00 0.25 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 21 1 0.00 0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 22 8 0.02 -0.06 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 23 8 -0.02 -0.06 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 997.5418 999.6207 1003.2432 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1209 9.9726 3.6448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.06 -0.01 -0.01 0.02 -0.06 -0.01 0.13 2 6 -0.05 0.05 -0.02 0.07 -0.01 -0.02 0.09 0.08 -0.08 3 6 0.00 -0.01 -0.08 -0.07 -0.07 0.02 -0.04 -0.05 -0.05 4 6 0.00 -0.01 0.08 -0.07 0.07 0.02 0.04 -0.05 0.05 5 6 0.05 0.05 0.02 0.07 0.01 -0.02 -0.09 0.08 0.08 6 6 0.02 -0.02 -0.06 -0.01 0.01 0.02 0.06 -0.01 -0.13 7 1 0.08 0.05 0.11 0.07 -0.04 0.00 0.10 0.17 0.26 8 1 -0.17 0.05 -0.12 -0.17 0.00 -0.14 0.32 0.07 -0.27 9 1 -0.14 -0.01 0.14 0.01 0.11 0.01 -0.22 -0.14 0.17 10 1 0.14 -0.01 -0.14 0.01 -0.11 0.01 0.22 -0.14 -0.17 11 1 0.17 0.05 0.12 -0.17 0.00 -0.14 -0.32 0.07 0.27 12 1 -0.08 0.05 -0.11 0.07 0.04 0.00 -0.10 0.17 -0.26 13 1 -0.25 0.02 0.08 -0.07 0.16 0.05 -0.12 -0.14 0.01 14 1 0.25 0.02 -0.08 -0.07 -0.16 0.05 0.12 -0.14 -0.01 15 6 -0.11 -0.05 0.00 0.22 -0.13 -0.11 0.02 -0.02 0.01 16 6 0.11 -0.05 0.00 0.22 0.13 -0.11 -0.02 -0.02 -0.01 17 6 0.00 0.29 0.00 -0.26 0.00 0.20 0.00 -0.07 0.00 18 1 -0.39 -0.01 0.00 0.27 -0.19 -0.13 0.13 -0.05 0.01 19 1 0.39 -0.01 0.00 0.27 0.19 -0.13 -0.13 -0.05 -0.01 20 1 0.00 0.37 0.00 -0.28 0.00 0.25 0.00 -0.11 0.00 21 1 0.00 0.16 0.00 -0.18 0.00 0.19 0.00 -0.03 0.00 22 8 -0.05 -0.11 0.04 -0.05 0.15 -0.01 0.02 0.04 -0.01 23 8 0.05 -0.11 -0.04 -0.05 -0.15 -0.01 -0.02 0.04 0.01 25 26 27 A A A Frequencies -- 1035.0225 1050.6199 1055.8812 Red. masses -- 3.8593 2.7356 2.4473 Frc consts -- 2.4359 1.7790 1.6075 IR Inten -- 0.7103 7.1449 8.9831 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.08 -0.03 0.00 -0.01 0.01 0.01 -0.05 2 6 -0.10 0.21 0.05 0.16 0.00 0.02 -0.04 -0.05 0.12 3 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 0.04 0.15 -0.03 4 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 0.04 -0.15 -0.03 5 6 0.10 0.21 -0.05 0.16 0.00 0.02 -0.04 0.05 0.12 6 6 -0.03 -0.09 -0.08 -0.03 0.00 -0.01 0.01 -0.01 -0.05 7 1 -0.04 -0.18 0.01 0.13 0.02 0.02 -0.04 0.26 0.10 8 1 -0.26 0.22 0.16 0.14 0.00 0.06 -0.15 -0.04 0.12 9 1 0.25 0.01 -0.15 0.06 0.07 0.01 0.21 0.45 -0.08 10 1 -0.25 0.01 0.15 0.06 -0.07 0.01 0.21 -0.45 -0.08 11 1 0.26 0.22 -0.16 0.14 0.00 0.06 -0.15 0.04 0.12 12 1 0.04 -0.18 -0.01 0.13 -0.02 0.02 -0.04 -0.26 0.10 13 1 0.05 0.02 0.04 -0.17 0.37 0.12 0.06 -0.05 0.02 14 1 -0.05 0.02 -0.04 -0.17 -0.37 0.12 0.06 0.05 0.02 15 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 -0.06 -0.11 -0.05 16 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 -0.06 0.11 -0.05 17 6 0.00 -0.02 0.00 0.05 0.00 -0.06 -0.01 0.00 0.00 18 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 0.01 -0.22 -0.09 19 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 0.01 0.22 -0.09 20 1 0.00 -0.20 0.00 0.04 0.00 0.00 -0.02 0.00 0.05 21 1 0.00 -0.08 0.00 0.13 0.00 -0.07 0.04 0.00 0.00 22 8 -0.04 0.04 0.01 0.02 -0.02 0.00 0.02 0.02 0.00 23 8 0.04 0.04 -0.01 0.02 0.02 0.00 0.02 -0.02 0.00 28 29 30 A A A Frequencies -- 1108.7001 1114.8400 1140.4470 Red. masses -- 6.9740 1.7387 2.7903 Frc consts -- 5.0508 1.2732 2.1382 IR Inten -- 18.0123 0.1833 165.7604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.01 0.03 0.01 0.01 0.00 0.00 2 6 0.06 -0.02 -0.01 -0.03 -0.01 -0.11 -0.03 0.00 0.00 3 6 0.01 -0.02 0.00 0.05 0.00 0.11 0.01 0.00 -0.01 4 6 -0.01 -0.02 0.00 -0.05 0.00 -0.11 0.01 0.00 -0.01 5 6 -0.06 -0.02 0.01 0.03 -0.01 0.11 -0.03 0.00 0.00 6 6 0.03 0.00 0.03 -0.01 0.03 -0.01 0.01 0.00 0.00 7 1 0.02 0.07 0.02 -0.01 0.18 0.11 -0.02 -0.03 -0.02 8 1 0.25 -0.02 0.03 -0.17 -0.02 -0.44 0.23 0.00 0.19 9 1 0.04 0.04 -0.01 0.17 -0.13 -0.18 -0.07 -0.14 0.03 10 1 -0.04 0.04 0.01 -0.17 -0.13 0.18 -0.07 0.14 0.03 11 1 -0.25 -0.02 -0.03 0.17 -0.02 0.44 0.23 0.00 0.19 12 1 -0.02 0.07 -0.02 0.01 0.18 -0.11 -0.02 0.03 -0.02 13 1 0.00 -0.05 -0.01 0.26 0.10 -0.05 0.03 -0.02 -0.02 14 1 0.00 -0.05 0.01 -0.26 0.10 0.05 0.03 0.02 -0.02 15 6 0.37 0.03 -0.19 -0.02 -0.03 -0.05 -0.10 0.05 0.03 16 6 -0.37 0.03 0.19 0.02 -0.03 0.05 -0.10 -0.05 0.03 17 6 0.00 0.22 0.00 0.00 0.02 0.00 -0.08 0.00 0.24 18 1 0.23 0.23 -0.11 -0.01 -0.16 -0.09 0.00 -0.22 -0.08 19 1 -0.23 0.23 0.11 0.01 -0.16 0.09 0.00 0.22 -0.08 20 1 0.00 -0.12 0.00 0.00 -0.07 0.00 0.09 0.00 -0.34 21 1 0.00 -0.30 0.00 0.00 0.05 0.00 -0.56 0.00 0.27 22 8 -0.18 -0.08 0.11 0.00 0.00 0.02 0.11 0.05 -0.11 23 8 0.18 -0.08 -0.11 0.00 0.00 -0.02 0.11 -0.05 -0.11 31 32 33 A A A Frequencies -- 1152.8560 1175.9774 1195.8853 Red. masses -- 1.0374 1.3438 1.7400 Frc consts -- 0.8123 1.0949 1.4661 IR Inten -- 1.5714 14.4080 112.9453 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.01 0.00 0.01 0.02 0.00 2 6 0.00 0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 3 6 0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 0.01 -0.02 4 6 0.01 0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.02 5 6 0.00 -0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 6 6 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 -0.02 0.00 7 1 -0.02 0.49 0.31 0.02 -0.10 -0.05 -0.03 0.10 0.05 8 1 0.07 0.01 -0.30 -0.29 0.00 -0.16 0.30 0.01 0.17 9 1 -0.06 -0.09 0.03 0.16 0.23 -0.08 -0.13 -0.19 0.06 10 1 -0.06 0.09 0.03 0.16 -0.23 -0.08 -0.13 0.19 0.06 11 1 0.07 -0.01 -0.30 -0.29 0.00 -0.16 0.30 -0.01 0.17 12 1 -0.02 -0.49 0.31 0.02 0.10 -0.05 -0.03 -0.10 0.05 13 1 -0.07 0.13 0.04 -0.04 0.03 0.03 -0.03 0.05 0.01 14 1 -0.07 -0.13 0.04 -0.04 -0.03 0.03 -0.03 -0.05 0.01 15 6 -0.01 0.00 0.00 0.00 -0.01 0.01 0.08 -0.02 -0.04 16 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.08 0.02 -0.04 17 6 0.00 0.00 0.02 0.12 0.00 0.06 0.13 0.00 0.00 18 1 0.05 0.15 0.07 -0.02 0.18 0.09 -0.03 -0.36 -0.18 19 1 0.05 -0.15 0.07 -0.02 -0.18 0.09 -0.03 0.36 -0.18 20 1 0.02 0.00 -0.04 0.27 0.00 -0.45 0.22 0.00 -0.32 21 1 -0.05 0.00 0.02 -0.41 0.00 0.12 -0.27 0.00 0.06 22 8 0.01 0.01 -0.01 -0.04 0.01 -0.02 -0.09 -0.01 0.03 23 8 0.01 -0.01 -0.01 -0.04 -0.01 -0.02 -0.09 0.01 0.03 34 35 36 A A A Frequencies -- 1212.2290 1223.0205 1262.4160 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6958 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.07 -0.02 0.02 0.00 0.00 0.00 0.07 0.00 0.01 3 6 0.05 0.03 0.01 0.00 0.00 0.00 -0.06 0.01 -0.04 4 6 0.05 -0.03 0.01 0.00 0.00 0.00 0.06 0.01 0.04 5 6 -0.07 0.02 0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 6 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 7 1 -0.04 -0.22 -0.13 0.00 0.01 0.00 0.00 0.03 0.01 8 1 0.21 -0.04 -0.30 -0.01 0.00 -0.04 -0.42 0.00 -0.14 9 1 0.10 0.06 -0.05 0.00 -0.01 0.00 0.09 0.38 -0.01 10 1 0.10 -0.06 -0.05 0.00 -0.01 0.00 -0.09 0.38 0.01 11 1 0.21 0.04 -0.30 0.01 0.00 0.04 0.42 0.00 0.14 12 1 -0.04 0.22 -0.13 0.00 0.01 0.00 0.00 0.03 -0.01 13 1 -0.30 0.40 0.15 0.00 0.01 0.00 0.06 -0.30 -0.08 14 1 -0.30 -0.40 0.15 0.00 0.01 0.00 -0.06 -0.30 0.08 15 6 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 16 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 17 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 18 1 0.02 -0.02 -0.01 -0.01 -0.09 -0.03 0.10 -0.17 -0.03 19 1 0.02 0.02 -0.01 0.01 -0.09 0.03 -0.10 -0.17 0.03 20 1 -0.03 0.00 0.04 0.00 0.71 0.00 0.00 -0.02 0.00 21 1 0.03 0.00 -0.01 0.00 -0.68 0.00 0.00 0.01 0.00 22 8 0.01 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 0.01 23 8 0.01 0.00 0.00 0.02 0.02 0.03 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1271.8313 1284.1743 1326.5208 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3986 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 2 6 -0.03 0.05 -0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 3 6 0.01 -0.01 0.04 -0.04 -0.01 0.06 0.01 0.03 -0.01 4 6 0.01 0.01 0.04 0.04 -0.01 -0.06 -0.01 0.03 0.01 5 6 -0.03 -0.05 -0.10 -0.09 0.01 0.02 0.00 0.01 0.04 6 6 0.01 -0.04 0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 7 1 -0.04 0.20 0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 8 1 -0.14 0.06 0.22 -0.38 0.02 0.26 -0.20 0.02 0.13 9 1 0.27 0.32 -0.14 -0.11 -0.19 0.02 -0.01 0.01 0.01 10 1 0.27 -0.32 -0.14 0.11 -0.19 -0.02 0.01 0.01 -0.01 11 1 -0.14 -0.06 0.22 0.38 0.02 -0.26 0.20 0.02 -0.13 12 1 -0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 13 1 -0.15 0.10 0.06 -0.17 0.42 0.09 0.13 -0.18 -0.06 14 1 -0.15 -0.10 0.06 0.17 0.42 -0.09 -0.13 -0.18 0.06 15 6 0.04 0.10 0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 16 6 0.04 -0.10 0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 17 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 -0.19 -0.24 -0.13 0.11 -0.03 0.00 0.01 0.56 0.20 19 1 -0.19 0.24 -0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 20 1 -0.05 0.00 0.07 0.00 0.00 0.00 0.00 -0.04 0.00 21 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 -0.20 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 23 8 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 40 41 42 A A A Frequencies -- 1344.2451 1357.9296 1359.2498 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5664 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 0.03 -0.02 2 6 0.01 -0.01 -0.02 -0.03 0.02 0.00 0.04 -0.01 0.10 3 6 0.06 0.07 -0.03 -0.02 -0.07 0.01 0.04 0.04 -0.02 4 6 -0.06 0.07 0.03 -0.02 0.07 0.01 -0.04 0.04 0.02 5 6 -0.01 -0.01 0.02 -0.03 -0.02 0.00 -0.04 -0.01 -0.10 6 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 0.03 0.02 7 1 -0.01 0.26 0.17 0.00 0.00 -0.01 0.00 -0.09 -0.10 8 1 -0.09 0.00 0.26 0.22 0.01 -0.13 -0.19 -0.03 -0.42 9 1 -0.20 -0.31 0.11 0.19 0.20 -0.12 -0.20 -0.33 0.11 10 1 0.20 -0.31 -0.11 0.19 -0.20 -0.12 0.20 -0.33 -0.11 11 1 0.09 0.00 -0.26 0.22 -0.01 -0.13 0.19 -0.03 0.42 12 1 0.01 0.26 -0.17 0.00 0.00 -0.01 0.00 -0.09 0.10 13 1 0.20 -0.27 -0.09 0.15 -0.16 -0.07 -0.01 0.00 0.00 14 1 -0.20 -0.27 0.09 0.15 0.16 -0.07 0.01 0.00 0.00 15 6 -0.01 0.03 0.01 -0.04 0.03 -0.01 0.05 -0.02 0.03 16 6 0.01 0.03 -0.01 -0.04 -0.03 -0.01 -0.05 -0.02 -0.03 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.10 -0.16 -0.06 0.52 -0.11 -0.03 -0.24 0.09 0.05 19 1 -0.10 -0.16 0.06 0.52 0.11 -0.03 0.24 0.09 -0.05 20 1 0.00 0.06 0.00 0.02 0.00 -0.02 0.00 -0.16 0.00 21 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 22 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 0.01 0.01 -0.02 23 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 -0.01 0.01 0.02 43 44 45 A A A Frequencies -- 1369.1239 1377.1694 1416.8267 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 2 6 -0.01 -0.02 0.02 0.06 0.00 0.02 -0.01 0.04 0.11 3 6 0.02 0.02 -0.01 0.01 0.05 -0.01 -0.02 -0.05 -0.01 4 6 -0.02 0.02 0.01 0.01 -0.05 -0.01 -0.02 0.05 -0.01 5 6 0.01 -0.02 -0.02 0.06 0.00 0.02 -0.01 -0.04 0.11 6 6 0.00 0.04 -0.06 0.00 0.01 0.00 0.00 0.01 -0.02 7 1 0.02 -0.31 -0.19 0.01 -0.02 -0.01 0.00 -0.02 -0.04 8 1 -0.01 -0.02 -0.13 -0.41 0.00 -0.13 -0.01 0.03 -0.41 9 1 -0.07 -0.11 0.05 -0.17 -0.18 0.09 0.03 0.07 0.01 10 1 0.07 -0.11 -0.05 -0.17 0.18 0.09 0.03 -0.07 0.01 11 1 0.01 -0.02 0.13 -0.41 0.00 -0.13 -0.01 -0.03 -0.41 12 1 -0.02 -0.31 0.19 0.01 0.02 -0.01 0.00 0.02 -0.04 13 1 0.04 -0.05 -0.01 -0.08 0.10 0.05 0.16 -0.20 -0.09 14 1 -0.04 -0.05 0.01 -0.08 -0.10 0.05 0.16 0.20 -0.09 15 6 -0.05 0.00 -0.02 -0.03 0.10 -0.01 0.04 0.06 0.00 16 6 0.05 0.00 0.02 -0.03 -0.10 -0.01 0.04 -0.06 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.53 -0.02 0.02 0.31 -0.29 -0.16 -0.42 -0.18 -0.13 19 1 -0.53 -0.02 -0.02 0.31 0.29 -0.16 -0.42 0.18 -0.13 20 1 0.00 0.20 0.00 -0.01 0.00 0.01 -0.03 0.00 0.05 21 1 0.00 0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 22 8 -0.03 -0.02 0.03 -0.01 -0.02 0.02 0.01 0.00 -0.01 23 8 0.03 -0.02 -0.03 -0.01 0.02 0.02 0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1429.9340 1457.1113 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9669 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.01 -0.04 -0.09 0.01 0.00 -0.01 0.01 -0.01 -0.01 3 6 0.01 0.03 0.00 0.00 0.00 0.00 0.04 -0.04 -0.02 4 6 -0.01 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 0.02 5 6 -0.01 -0.04 0.09 -0.01 0.00 0.01 -0.01 -0.01 0.01 6 6 0.01 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.01 -0.39 -0.18 0.00 -0.02 -0.01 0.00 -0.03 -0.01 8 1 0.00 -0.04 0.23 -0.04 0.00 -0.01 -0.01 -0.01 0.01 9 1 -0.01 -0.07 -0.04 0.02 0.00 -0.03 -0.13 0.24 0.41 10 1 0.01 -0.07 0.04 -0.02 0.00 0.03 0.13 0.24 -0.41 11 1 0.00 -0.04 -0.23 0.04 0.00 0.01 0.01 -0.01 -0.01 12 1 -0.01 -0.39 0.18 0.00 -0.02 0.01 0.00 -0.03 0.01 13 1 0.08 -0.19 -0.07 -0.01 -0.02 -0.01 0.42 0.24 0.13 14 1 -0.08 -0.19 0.07 0.01 -0.02 0.01 -0.42 0.24 -0.13 15 6 0.04 0.04 0.01 0.05 -0.02 -0.01 0.01 0.00 0.00 16 6 -0.04 0.04 -0.01 -0.05 -0.02 0.01 -0.01 0.00 0.00 17 6 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 18 1 -0.35 -0.18 -0.10 -0.21 0.08 0.01 -0.04 -0.01 -0.01 19 1 0.35 -0.18 0.10 0.21 0.08 -0.01 0.04 -0.01 0.01 20 1 0.00 -0.13 0.00 0.00 0.60 0.00 0.00 0.01 0.00 21 1 0.00 -0.11 0.00 0.00 0.71 0.00 0.00 0.02 0.00 22 8 0.01 0.00 -0.01 -0.03 0.01 0.02 0.00 0.00 0.00 23 8 -0.01 0.00 0.01 0.03 0.01 -0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1536.8575 1580.6848 1693.7268 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5872 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.45 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 4 6 0.04 0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 0.05 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 -0.41 8 1 0.02 -0.01 0.01 0.00 0.00 0.01 0.02 -0.07 -0.28 9 1 -0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 0.06 10 1 -0.12 -0.24 0.41 0.00 0.00 0.00 -0.03 0.00 0.06 11 1 0.02 0.01 0.01 0.00 0.00 0.01 0.02 0.07 -0.28 12 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.12 -0.41 13 1 -0.42 -0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 14 1 -0.42 0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 17 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 0.00 0.00 18 1 0.03 0.01 0.00 0.02 0.01 0.01 0.05 0.02 0.01 19 1 0.03 -0.01 0.00 0.02 -0.01 0.01 0.05 -0.02 0.01 20 1 0.00 0.00 -0.01 -0.16 0.00 0.69 0.01 0.00 -0.05 21 1 0.01 0.00 0.00 -0.70 0.00 0.05 0.04 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0872 3042.4300 3046.0032 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7827 1.1446 32.8103 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 -0.01 0.02 0.03 -0.01 0.02 0.03 4 6 0.00 0.00 0.00 0.01 0.02 -0.03 0.01 0.02 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 9 1 0.00 0.00 0.00 0.13 -0.06 0.10 0.14 -0.06 0.10 10 1 0.00 0.00 0.00 -0.13 -0.06 -0.10 -0.14 -0.06 -0.10 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.02 -0.17 0.46 -0.02 -0.15 0.42 14 1 0.00 0.00 0.00 0.02 -0.17 -0.46 0.02 -0.15 -0.42 15 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 0.02 -0.04 16 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 0.02 0.04 17 6 -0.02 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.04 0.04 0.18 -0.44 -0.03 -0.19 0.47 19 1 0.00 -0.01 -0.04 -0.04 0.18 0.44 0.03 -0.19 -0.47 20 1 0.33 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.12 0.00 -0.92 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9053 3061.7884 3075.8381 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1612 IR Inten -- 6.0191 102.5456 88.4814 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.02 -0.02 -0.03 0.01 -0.02 -0.02 0.00 0.00 0.00 4 6 0.02 0.02 -0.03 0.01 0.02 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 9 1 -0.18 0.07 -0.12 -0.15 0.06 -0.10 -0.02 0.01 -0.01 10 1 -0.18 -0.07 -0.12 -0.15 -0.06 -0.10 -0.02 -0.01 -0.01 11 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.18 0.49 -0.01 -0.12 0.33 0.00 -0.01 0.02 14 1 -0.02 0.18 0.49 -0.01 0.12 0.33 0.00 0.01 0.02 15 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 16 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 17 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.08 0.00 -0.05 18 1 0.03 0.16 -0.37 -0.04 -0.21 0.50 -0.01 -0.05 0.12 19 1 0.03 -0.16 -0.37 -0.04 0.21 0.50 -0.01 0.05 0.12 20 1 0.06 0.00 0.02 -0.16 0.00 -0.04 0.89 0.00 0.25 21 1 0.00 0.00 0.05 -0.01 0.00 -0.10 0.02 0.00 0.31 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3093.4875 3098.4027 3099.9981 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4495 68.3982 10.5909 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 3 6 -0.04 0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 -0.01 4 6 0.04 0.01 0.04 -0.02 -0.01 -0.02 0.00 0.00 -0.01 5 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 8 1 0.00 0.30 -0.01 0.01 0.63 -0.02 0.01 0.68 -0.02 9 1 0.47 -0.21 0.30 -0.24 0.10 -0.15 0.03 -0.01 0.02 10 1 -0.47 -0.21 -0.30 0.24 0.10 0.15 0.03 0.01 0.02 11 1 0.00 0.30 0.01 -0.01 0.63 0.02 0.01 -0.68 -0.02 12 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 13 1 0.02 0.08 -0.22 0.00 -0.02 0.05 -0.01 -0.04 0.12 14 1 -0.02 0.08 0.22 0.00 -0.02 -0.05 -0.01 0.04 0.12 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 19 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.04 0.10 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3113.2456 3185.5565 3207.7026 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5178 7.6400 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 7 1 0.00 0.01 -0.01 -0.04 -0.39 0.58 -0.04 -0.40 0.58 8 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 9 1 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 12 1 0.00 -0.01 -0.01 0.04 -0.39 -0.58 -0.04 0.40 0.58 13 1 -0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379621552.736011703.80600 X 0.99968 0.00000 -0.02522 Y 0.00000 1.00000 0.00000 Z 0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.6 (Joules/Mol) 125.50111 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.80 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.97 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.50 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.23 4425.44 4450.83 4457.90 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150359D-76 -76.822870 -176.891196 Total V=0 0.147901D+16 15.169970 34.930147 Vib (Bot) 0.372499D-90 -90.428874 -208.220178 Vib (Bot) 1 0.251039D+01 0.399741 0.920439 Vib (Bot) 2 0.111665D+01 0.047918 0.110335 Vib (Bot) 3 0.891766D+00 -0.049749 -0.114552 Vib (Bot) 4 0.885543D+00 -0.052790 -0.121554 Vib (Bot) 5 0.544555D+00 -0.263959 -0.607787 Vib (Bot) 6 0.528246D+00 -0.277164 -0.638193 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345566D+00 -0.461468 -1.062570 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366409D+02 1.563966 3.601165 Vib (V=0) 1 0.305970D+01 0.485679 1.118317 Vib (V=0) 2 0.172348D+01 0.236407 0.544347 Vib (V=0) 3 0.152237D+01 0.182521 0.420270 Vib (V=0) 4 0.151695D+01 0.180971 0.416702 Vib (V=0) 5 0.123928D+01 0.093171 0.214533 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001415 0.000043695 0.000021305 2 6 -0.000002116 -0.000024209 -0.000058793 3 6 0.000011634 -0.000031780 0.000011118 4 6 0.000011634 0.000031781 0.000011119 5 6 -0.000002117 0.000024209 -0.000058794 6 6 -0.000001419 -0.000043695 0.000021306 7 1 -0.000001156 -0.000010991 0.000005542 8 1 -0.000002364 0.000015257 0.000005306 9 1 -0.000009769 0.000003286 -0.000003647 10 1 -0.000009769 -0.000003286 -0.000003647 11 1 -0.000002364 -0.000015256 0.000005306 12 1 -0.000001156 0.000010991 0.000005541 13 1 -0.000003073 -0.000002705 0.000004405 14 1 -0.000003073 0.000002705 0.000004405 15 6 0.000055745 -0.000082350 -0.000014486 16 6 0.000055739 0.000082349 -0.000014482 17 6 0.000004454 -0.000000008 -0.000061572 18 1 0.000008491 -0.000007020 0.000005080 19 1 0.000008492 0.000007019 0.000005080 20 1 -0.000015839 0.000000000 0.000024755 21 1 -0.000010296 0.000000001 -0.000002776 22 8 -0.000045132 -0.000011856 0.000043965 23 8 -0.000045133 0.000011863 0.000043964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082350 RMS 0.000026923 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067038 RMS 0.000011628 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 65.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015429 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R2 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R3 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R4 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R5 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R6 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R7 2.94038 0.00002 0.00000 0.00012 0.00012 2.94050 R8 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R9 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R10 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R11 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R12 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R13 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R14 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R15 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R16 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R17 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R18 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R19 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R20 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R21 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R22 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R23 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R24 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R25 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 A1 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A2 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A3 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A4 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A5 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A6 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A7 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A8 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A9 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A10 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A11 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A12 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A13 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A14 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A15 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A16 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A17 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A18 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A19 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A20 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A21 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A22 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A23 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A24 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A25 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A26 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A27 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A28 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A29 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A30 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A31 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A32 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A33 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A34 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A35 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A36 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A37 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A38 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A39 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A40 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A41 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A43 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A44 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A45 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A46 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A47 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A48 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A49 1.89818 0.00001 0.00000 0.00006 0.00006 1.89823 A50 1.89818 0.00001 0.00000 0.00006 0.00006 1.89823 D1 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D2 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D3 -0.99704 0.00001 0.00000 0.00003 0.00003 -0.99702 D4 -2.13453 0.00000 0.00000 0.00006 0.00006 -2.13448 D5 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D6 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D9 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D12 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D13 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D14 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D15 -0.99745 0.00000 0.00000 0.00000 0.00000 -0.99744 D16 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D17 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D18 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D19 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D20 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D21 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D22 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D23 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D24 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D25 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D26 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D27 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D28 1.06150 0.00000 0.00000 -0.00014 -0.00014 1.06137 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D31 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D32 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D35 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D36 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D39 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D40 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D41 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D42 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D43 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D44 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D45 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D46 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D47 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D48 2.13453 0.00000 0.00000 -0.00006 -0.00006 2.13448 D49 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D50 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D51 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D52 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D53 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D54 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D55 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D56 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D57 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D58 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D59 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D60 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D61 -1.06150 0.00000 0.00000 0.00014 0.00014 -1.06137 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D64 2.13731 0.00000 0.00000 -0.00006 -0.00006 2.13724 D65 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02537 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D68 -2.13731 0.00000 0.00000 0.00006 0.00006 -2.13724 D69 2.02537 0.00000 0.00000 0.00005 0.00005 2.02542 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.86415 -0.00001 0.00000 -0.00048 -0.00048 -1.86462 D72 0.22452 0.00000 0.00000 -0.00041 -0.00041 0.22410 D73 2.30602 -0.00001 0.00000 -0.00040 -0.00040 2.30562 D74 1.86415 0.00001 0.00000 0.00048 0.00048 1.86462 D75 -0.22452 0.00000 0.00000 0.00041 0.00041 -0.22410 D76 -2.30602 0.00001 0.00000 0.00040 0.00040 -2.30562 D77 -2.43389 -0.00001 0.00000 0.00038 0.00038 -2.43351 D78 1.73775 0.00000 0.00000 0.00064 0.00064 1.73839 D79 -0.37487 0.00001 0.00000 0.00069 0.00069 -0.37417 D80 2.43389 0.00001 0.00000 -0.00038 -0.00038 2.43351 D81 -1.73775 0.00000 0.00000 -0.00064 -0.00064 -1.73839 D82 0.37487 -0.00001 0.00000 -0.00069 -0.00069 0.37417 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001312 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-6.160622D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5493 -DE/DX = 0.0 ! ! R7 R(3,4) 1.556 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0941 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0974 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0941 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0974 -DE/DX = 0.0 ! ! R13 R(5,6) 1.511 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0939 -DE/DX = 0.0 ! ! R15 R(5,15) 1.5493 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0866 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5538 -DE/DX = -0.0001 ! ! R18 R(15,18) 1.0971 -DE/DX = 0.0 ! ! R19 R(15,22) 1.425 -DE/DX = 0.0001 ! ! R20 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R21 R(16,23) 1.425 -DE/DX = 0.0001 ! ! R22 R(17,20) 1.0968 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0997 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4135 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4135 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5123 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.2597 -DE/DX = 0.0 ! ! A5 A(1,2,8) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.8346 -DE/DX = 0.0 ! ! A7 A(3,2,8) 111.069 -DE/DX = 0.0 ! ! A8 A(3,2,16) 106.0766 -DE/DX = 0.0 ! ! A9 A(8,2,16) 109.7826 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.3728 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.2239 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.5384 -DE/DX = 0.0 ! ! A13 A(4,3,9) 110.98 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.8463 -DE/DX = 0.0 ! ! A15 A(9,3,14) 106.8328 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.3728 -DE/DX = 0.0 ! ! A17 A(3,4,10) 110.98 -DE/DX = 0.0 ! ! A18 A(3,4,13) 110.8463 -DE/DX = 0.0 ! ! A19 A(5,4,10) 109.2239 -DE/DX = 0.0 ! ! A20 A(5,4,13) 109.5384 -DE/DX = 0.0 ! ! A21 A(10,4,13) 106.8328 -DE/DX = 0.0 ! ! A22 A(4,5,6) 108.2597 -DE/DX = 0.0 ! ! A23 A(4,5,11) 111.069 -DE/DX = 0.0 ! ! A24 A(4,5,15) 106.0766 -DE/DX = 0.0 ! ! A25 A(6,5,11) 112.5825 -DE/DX = 0.0 ! ! A26 A(6,5,15) 108.8346 -DE/DX = 0.0 ! ! A27 A(11,5,15) 109.7826 -DE/DX = 0.0 ! ! A28 A(1,6,5) 114.4405 -DE/DX = 0.0 ! ! A29 A(1,6,12) 124.0472 -DE/DX = 0.0 ! ! A30 A(5,6,12) 121.5123 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.5188 -DE/DX = 0.0 ! ! A32 A(5,15,18) 109.3555 -DE/DX = 0.0 ! ! A33 A(5,15,22) 113.7507 -DE/DX = 0.0 ! ! A34 A(16,15,18) 111.9965 -DE/DX = 0.0 ! ! A35 A(16,15,22) 104.9214 -DE/DX = 0.0 ! ! A36 A(18,15,22) 107.2743 -DE/DX = 0.0 ! ! A37 A(2,16,15) 109.5188 -DE/DX = 0.0 ! ! A38 A(2,16,19) 109.3555 -DE/DX = 0.0 ! ! A39 A(2,16,23) 113.7507 -DE/DX = 0.0 ! ! A40 A(15,16,19) 111.9965 -DE/DX = 0.0 ! ! A41 A(15,16,23) 104.9214 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.2743 -DE/DX = 0.0 ! ! A43 A(20,17,21) 110.0784 -DE/DX = 0.0 ! ! A44 A(20,17,22) 108.8075 -DE/DX = 0.0 ! ! A45 A(20,17,23) 108.8075 -DE/DX = 0.0 ! ! A46 A(21,17,22) 110.5276 -DE/DX = 0.0 ! ! A47 A(21,17,23) 110.5276 -DE/DX = 0.0 ! ! A48 A(22,17,23) 108.0348 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.7574 -DE/DX = 0.0 ! ! A50 A(16,23,17) 108.7574 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 57.749 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.0752 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -57.1264 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -122.2998 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.8761 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 122.8248 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 179.9498 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -179.9498 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -54.7007 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 66.9376 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -176.3722 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -178.7878 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -57.1495 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 59.5406 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) 61.971 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) -176.3907 -DE/DX = 0.0 ! ! D19 D(16,2,3,14) -59.7006 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) 54.2164 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) 177.2902 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) -62.8136 -DE/DX = 0.0 ! ! D23 D(3,2,16,15) -62.068 -DE/DX = 0.0 ! ! D24 D(3,2,16,19) 61.0058 -DE/DX = 0.0 ! ! D25 D(3,2,16,23) -179.098 -DE/DX = 0.0 ! ! D26 D(8,2,16,15) 177.8495 -DE/DX = 0.0 ! ! D27 D(8,2,16,19) -59.0767 -DE/DX = 0.0 ! ! D28 D(8,2,16,23) 60.8196 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 120.573 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -120.8797 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -120.5731 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 118.5473 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 120.8797 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -118.5473 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) 0.0 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 54.7007 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) 178.7878 -DE/DX = 0.0 ! ! D40 D(3,4,5,15) -61.971 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -66.9376 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 57.1495 -DE/DX = 0.0 ! ! D43 D(10,4,5,15) 176.3907 -DE/DX = 0.0 ! ! D44 D(13,4,5,6) 176.3722 -DE/DX = 0.0 ! ! D45 D(13,4,5,11) -59.5406 -DE/DX = 0.0 ! ! D46 D(13,4,5,15) 59.7006 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -57.749 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 122.2998 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) 179.0752 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) -0.8761 -DE/DX = 0.0 ! ! D51 D(15,5,6,1) 57.1264 -DE/DX = 0.0 ! ! D52 D(15,5,6,12) -122.8248 -DE/DX = 0.0 ! ! D53 D(4,5,15,16) 62.068 -DE/DX = 0.0 ! ! D54 D(4,5,15,18) -61.0057 -DE/DX = 0.0 ! ! D55 D(4,5,15,22) 179.098 -DE/DX = 0.0 ! ! D56 D(6,5,15,16) -54.2164 -DE/DX = 0.0 ! ! D57 D(6,5,15,18) -177.2902 -DE/DX = 0.0 ! ! D58 D(6,5,15,22) 62.8136 -DE/DX = 0.0 ! ! D59 D(11,5,15,16) -177.8495 -DE/DX = 0.0 ! ! D60 D(11,5,15,18) 59.0767 -DE/DX = 0.0 ! ! D61 D(11,5,15,22) -60.8196 -DE/DX = 0.0 ! ! D62 D(5,15,16,2) 0.0 -DE/DX = 0.0 ! ! D63 D(5,15,16,19) -121.4961 -DE/DX = 0.0 ! ! D64 D(5,15,16,23) 122.4586 -DE/DX = 0.0 ! ! D65 D(18,15,16,2) 121.4961 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) 0.0 -DE/DX = 0.0 ! ! D67 D(18,15,16,23) -116.0453 -DE/DX = 0.0 ! ! D68 D(22,15,16,2) -122.4586 -DE/DX = 0.0 ! ! D69 D(22,15,16,19) 116.0452 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) 0.0 -DE/DX = 0.0 ! ! D71 D(5,15,22,17) -106.8078 -DE/DX = 0.0 ! ! D72 D(16,15,22,17) 12.8638 -DE/DX = 0.0 ! ! D73 D(18,15,22,17) 132.1254 -DE/DX = 0.0 ! ! D74 D(2,16,23,17) 106.8078 -DE/DX = 0.0 ! ! D75 D(15,16,23,17) -12.8638 -DE/DX = 0.0 ! ! D76 D(19,16,23,17) -132.1254 -DE/DX = 0.0 ! ! D77 D(20,17,22,15) -139.4516 -DE/DX = 0.0 ! ! D78 D(21,17,22,15) 99.5655 -DE/DX = 0.0 ! ! D79 D(23,17,22,15) -21.4783 -DE/DX = 0.0 ! ! D80 D(20,17,23,16) 139.4516 -DE/DX = 0.0 ! ! D81 D(21,17,23,16) -99.5655 -DE/DX = 0.0 ! ! D82 D(22,17,23,16) 21.4783 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RB3LYP|6-31G(d)|C9H12O2|MW4015|19- Nov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-0.1276425268,1.6162998745,0.01 75218958|C,-0.0222571322,0.9911214956,-1.3540579591|C,1.2838059224,1.5 076892844,-2.02669766|C,1.2838054243,3.0636687236,-2.0266943934|C,-0.0 22257985,3.5802328482,-1.3540525666|C,-0.1276429639,2.9550486836,0.017 5246835|H,-0.197405022,1.0079089584,0.9151862279|H,-0.0412249659,-0.10 21267005,-1.3200004512|H,2.1484887535,1.1159412118,-1.4826454898|H,2.1 484879781,3.4554150661,-1.4826405364|H,-0.0412265467,4.6734808889,-1.3 19990508|H,-0.1974058644,3.5634358149,0.9151915517|H,1.3487499281,3.45 42110541,-3.0502436897|H,1.3487506305,1.1171512993,-3.0502486014|C,-1. 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Job cpu time: 0 days 0 hours 13 minutes 10.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 19 18:26:11 2017.