Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6636. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_frozents_ min_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(modredundant,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/11=1,14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.66762 0.67042 -0.99018 C 0.96377 1.41126 0.28642 C 0.96366 -1.41125 0.28671 C -0.66757 -0.67051 -0.99016 H -0.64481 1.12475 -1.99836 H -0.64471 -1.12503 -1.99828 C 0.60102 0.67081 1.4697 H 0.52358 1.30981 2.33465 C 0.60084 -0.67054 1.4698 H 0.52282 -1.30936 2.33484 H 0.94648 -2.51733 0.33247 H 0.94675 2.51736 0.33197 C 2.04022 -0.77341 -0.53652 H 2.90167 -1.15591 0.03919 H 2.15642 -1.1657 -1.56054 C 2.04022 0.7732 -0.53674 H 2.90172 1.15585 0.03879 H 2.15632 1.1652 -1.56088 C -2.32562 0.00002 0.33544 H -2.10683 0.00001 1.41242 H -3.38859 0.00014 0.05962 O -1.72274 1.15208 -0.28328 O -1.7228 -1.15206 -0.28331 The following ModRedundant input section has been read: B 3 4 F B 1 2 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 Frozen ! ! R2 R(1,4) 1.3409 estimate D2E/DX2 ! ! R3 R(1,5) 1.1061 estimate D2E/DX2 ! ! R4 R(1,22) 1.3583 estimate D2E/DX2 ! ! R5 R(2,7) 1.4422 estimate D2E/DX2 ! ! R6 R(2,12) 1.1072 estimate D2E/DX2 ! ! R7 R(2,16) 1.4978 estimate D2E/DX2 ! ! R8 R(3,4) 2.2 Frozen ! ! R9 R(3,9) 1.4422 estimate D2E/DX2 ! ! R10 R(3,11) 1.1072 estimate D2E/DX2 ! ! R11 R(3,13) 1.4978 estimate D2E/DX2 ! ! R12 R(4,6) 1.1061 estimate D2E/DX2 ! ! R13 R(4,23) 1.3583 estimate D2E/DX2 ! ! R14 R(7,8) 1.0782 estimate D2E/DX2 ! ! R15 R(7,9) 1.3413 estimate D2E/DX2 ! ! R16 R(9,10) 1.0782 estimate D2E/DX2 ! ! R17 R(13,14) 1.1045 estimate D2E/DX2 ! ! R18 R(13,15) 1.1027 estimate D2E/DX2 ! ! R19 R(13,16) 1.5466 estimate D2E/DX2 ! ! R20 R(16,17) 1.1045 estimate D2E/DX2 ! ! R21 R(16,18) 1.1027 estimate D2E/DX2 ! ! R22 R(19,20) 1.099 estimate D2E/DX2 ! ! R23 R(19,21) 1.0982 estimate D2E/DX2 ! ! R24 R(19,22) 1.44 estimate D2E/DX2 ! ! R25 R(19,23) 1.44 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.6765 estimate D2E/DX2 ! ! A2 A(2,1,5) 112.0433 estimate D2E/DX2 ! ! A3 A(2,1,22) 98.895 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.2537 estimate D2E/DX2 ! ! A5 A(4,1,22) 110.7704 estimate D2E/DX2 ! ! A6 A(5,1,22) 110.1658 estimate D2E/DX2 ! ! A7 A(1,2,7) 96.7008 estimate D2E/DX2 ! ! A8 A(1,2,12) 110.4197 estimate D2E/DX2 ! ! A9 A(1,2,16) 94.0471 estimate D2E/DX2 ! ! A10 A(7,2,12) 118.3783 estimate D2E/DX2 ! ! A11 A(7,2,16) 114.3901 estimate D2E/DX2 ! ! A12 A(12,2,16) 117.3387 estimate D2E/DX2 ! ! A13 A(4,3,9) 96.699 estimate D2E/DX2 ! ! A14 A(4,3,11) 110.4172 estimate D2E/DX2 ! ! A15 A(4,3,13) 94.0458 estimate D2E/DX2 ! ! A16 A(9,3,11) 118.3777 estimate D2E/DX2 ! ! A17 A(9,3,13) 114.3914 estimate D2E/DX2 ! ! A18 A(11,3,13) 117.3415 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.6782 estimate D2E/DX2 ! ! A20 A(1,4,6) 114.2624 estimate D2E/DX2 ! ! A21 A(1,4,23) 110.7628 estimate D2E/DX2 ! ! A22 A(3,4,6) 112.0428 estimate D2E/DX2 ! ! A23 A(3,4,23) 98.8951 estimate D2E/DX2 ! ! A24 A(6,4,23) 110.1618 estimate D2E/DX2 ! ! A25 A(2,7,8) 111.8382 estimate D2E/DX2 ! ! A26 A(2,7,9) 120.898 estimate D2E/DX2 ! ! A27 A(8,7,9) 126.3412 estimate D2E/DX2 ! ! A28 A(3,9,7) 120.8966 estimate D2E/DX2 ! ! A29 A(3,9,10) 111.843 estimate D2E/DX2 ! ! A30 A(7,9,10) 126.3396 estimate D2E/DX2 ! ! A31 A(3,13,14) 97.2751 estimate D2E/DX2 ! ! A32 A(3,13,15) 115.7615 estimate D2E/DX2 ! ! A33 A(3,13,16) 115.2091 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.1795 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.2671 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.8312 estimate D2E/DX2 ! ! A37 A(2,16,13) 115.2087 estimate D2E/DX2 ! ! A38 A(2,16,17) 97.2738 estimate D2E/DX2 ! ! A39 A(2,16,18) 115.7617 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.2666 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.8314 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.1813 estimate D2E/DX2 ! ! A43 A(20,19,21) 116.0297 estimate D2E/DX2 ! ! A44 A(20,19,22) 109.7381 estimate D2E/DX2 ! ! A45 A(20,19,23) 109.7394 estimate D2E/DX2 ! ! A46 A(21,19,22) 107.2925 estimate D2E/DX2 ! ! A47 A(21,19,23) 107.3002 estimate D2E/DX2 ! ! A48 A(22,19,23) 106.2726 estimate D2E/DX2 ! ! A49 A(1,22,19) 105.3748 estimate D2E/DX2 ! ! A50 A(4,23,19) 105.3779 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -53.7708 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -177.4393 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 61.3887 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 178.2449 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 54.5763 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -66.5956 estimate D2E/DX2 ! ! D7 D(22,1,2,7) 62.1523 estimate D2E/DX2 ! ! D8 D(22,1,2,12) -61.5163 estimate D2E/DX2 ! ! D9 D(22,1,2,16) 177.3118 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0089 estimate D2E/DX2 ! ! D11 D(2,1,4,6) -126.7453 estimate D2E/DX2 ! ! D12 D(2,1,4,23) 108.1407 estimate D2E/DX2 ! ! D13 D(5,1,4,3) 126.7556 estimate D2E/DX2 ! ! D14 D(5,1,4,6) 0.0013 estimate D2E/DX2 ! ! D15 D(5,1,4,23) -125.1127 estimate D2E/DX2 ! ! D16 D(22,1,4,3) -108.1257 estimate D2E/DX2 ! ! D17 D(22,1,4,6) 125.1201 estimate D2E/DX2 ! ! D18 D(22,1,4,23) 0.0061 estimate D2E/DX2 ! ! D19 D(2,1,22,19) -107.6956 estimate D2E/DX2 ! ! D20 D(4,1,22,19) 7.3826 estimate D2E/DX2 ! ! D21 D(5,1,22,19) 134.7778 estimate D2E/DX2 ! ! D22 D(1,2,7,8) -128.0671 estimate D2E/DX2 ! ! D23 D(1,2,7,9) 62.2563 estimate D2E/DX2 ! ! D24 D(12,2,7,8) -10.5028 estimate D2E/DX2 ! ! D25 D(12,2,7,9) 179.8206 estimate D2E/DX2 ! ! D26 D(16,2,7,8) 134.3884 estimate D2E/DX2 ! ! D27 D(16,2,7,9) -35.2882 estimate D2E/DX2 ! ! D28 D(1,2,16,13) -66.0248 estimate D2E/DX2 ! ! D29 D(1,2,16,17) 177.4852 estimate D2E/DX2 ! ! D30 D(1,2,16,18) 65.551 estimate D2E/DX2 ! ! D31 D(7,2,16,13) 33.2123 estimate D2E/DX2 ! ! D32 D(7,2,16,17) -83.2778 estimate D2E/DX2 ! ! D33 D(7,2,16,18) 164.7881 estimate D2E/DX2 ! ! D34 D(12,2,16,13) 178.4871 estimate D2E/DX2 ! ! D35 D(12,2,16,17) 61.997 estimate D2E/DX2 ! ! D36 D(12,2,16,18) -49.9371 estimate D2E/DX2 ! ! D37 D(9,3,4,1) 53.7583 estimate D2E/DX2 ! ! D38 D(9,3,4,6) -178.2449 estimate D2E/DX2 ! ! D39 D(9,3,4,23) -62.157 estimate D2E/DX2 ! ! D40 D(11,3,4,1) 177.4242 estimate D2E/DX2 ! ! D41 D(11,3,4,6) -54.5789 estimate D2E/DX2 ! ! D42 D(11,3,4,23) 61.509 estimate D2E/DX2 ! ! D43 D(13,3,4,1) -61.4021 estimate D2E/DX2 ! ! D44 D(13,3,4,6) 66.5948 estimate D2E/DX2 ! ! D45 D(13,3,4,23) -177.3173 estimate D2E/DX2 ! ! D46 D(4,3,9,7) -62.2706 estimate D2E/DX2 ! ! D47 D(4,3,9,10) 128.0425 estimate D2E/DX2 ! ! D48 D(11,3,9,7) -179.8304 estimate D2E/DX2 ! ! D49 D(11,3,9,10) 10.4827 estimate D2E/DX2 ! ! D50 D(13,3,9,7) 35.2718 estimate D2E/DX2 ! ! D51 D(13,3,9,10) -134.4151 estimate D2E/DX2 ! ! D52 D(4,3,13,14) -177.491 estimate D2E/DX2 ! ! D53 D(4,3,13,15) -65.5583 estimate D2E/DX2 ! ! D54 D(4,3,13,16) 66.0174 estimate D2E/DX2 ! ! D55 D(9,3,13,14) 83.2744 estimate D2E/DX2 ! ! D56 D(9,3,13,15) -164.7929 estimate D2E/DX2 ! ! D57 D(9,3,13,16) -33.2172 estimate D2E/DX2 ! ! D58 D(11,3,13,14) -62.0057 estimate D2E/DX2 ! ! D59 D(11,3,13,15) 49.9271 estimate D2E/DX2 ! ! D60 D(11,3,13,16) -178.4972 estimate D2E/DX2 ! ! D61 D(1,4,23,19) -7.3922 estimate D2E/DX2 ! ! D62 D(3,4,23,19) 107.6854 estimate D2E/DX2 ! ! D63 D(6,4,23,19) -134.79 estimate D2E/DX2 ! ! D64 D(2,7,9,3) 0.0134 estimate D2E/DX2 ! ! D65 D(2,7,9,10) 168.1081 estimate D2E/DX2 ! ! D66 D(8,7,9,3) -168.0687 estimate D2E/DX2 ! ! D67 D(8,7,9,10) 0.026 estimate D2E/DX2 ! ! D68 D(3,13,16,2) 0.0065 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 108.8508 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -133.869 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -108.84 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 0.0043 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 117.2846 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 133.8819 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -117.2739 estimate D2E/DX2 ! ! D76 D(15,13,16,18) 0.0064 estimate D2E/DX2 ! ! D77 D(20,19,22,1) 107.0312 estimate D2E/DX2 ! ! D78 D(21,19,22,1) -126.0986 estimate D2E/DX2 ! ! D79 D(23,19,22,1) -11.5585 estimate D2E/DX2 ! ! D80 D(20,19,23,4) -107.0264 estimate D2E/DX2 ! ! D81 D(21,19,23,4) 126.0973 estimate D2E/DX2 ! ! D82 D(22,19,23,4) 11.5624 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667621 0.670423 -0.990181 2 6 0 0.963773 1.411264 0.286418 3 6 0 0.963660 -1.411249 0.286707 4 6 0 -0.667572 -0.670508 -0.990158 5 1 0 -0.644810 1.124751 -1.998364 6 1 0 -0.644706 -1.125032 -1.998276 7 6 0 0.601024 0.670810 1.469698 8 1 0 0.523581 1.309808 2.334654 9 6 0 0.600836 -0.670537 1.469803 10 1 0 0.522820 -1.309355 2.334843 11 1 0 0.946480 -2.517332 0.332465 12 1 0 0.946750 2.517357 0.331972 13 6 0 2.040218 -0.773408 -0.536518 14 1 0 2.901671 -1.155914 0.039187 15 1 0 2.156422 -1.165703 -1.560537 16 6 0 2.040224 0.773195 -0.536739 17 1 0 2.901723 1.155848 0.038791 18 1 0 2.156317 1.165200 -1.560883 19 6 0 -2.325620 0.000017 0.335437 20 1 0 -2.106825 0.000013 1.412417 21 1 0 -3.388594 0.000136 0.059623 22 8 0 -1.722742 1.152082 -0.283281 23 8 0 -1.722804 -1.152060 -0.283307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.936814 2.822513 0.000000 4 C 1.340931 2.936786 2.200000 0.000000 5 H 1.106059 2.808890 3.773595 2.059114 0.000000 6 H 2.059232 3.773571 2.808899 1.106082 2.249783 7 C 2.767755 1.442224 2.421970 3.075608 3.712899 8 H 3.589193 2.097458 3.433934 4.049058 4.491596 9 C 3.075497 2.421987 1.442224 2.767719 4.099131 10 H 4.048760 3.433985 2.097518 3.588982 5.105381 11 H 3.810052 3.928904 1.107162 2.786621 4.607574 12 H 2.786656 1.107162 3.928903 3.810059 3.146885 13 C 3.102072 2.570749 1.497838 2.747454 3.598524 14 H 4.139438 3.225985 1.970368 3.746287 4.683009 15 H 3.416413 3.387391 2.212529 2.923267 3.644828 16 C 2.747471 1.497821 2.570768 3.101939 3.077231 17 H 3.746283 1.970332 3.226071 4.139345 4.090094 18 H 2.923206 2.212517 3.387345 3.416124 2.835373 19 C 2.226133 3.579683 3.579582 2.226192 3.088167 20 H 2.879798 3.562032 3.561848 2.879829 3.877622 21 H 2.992502 4.581028 4.581014 2.992618 3.609490 22 O 1.358302 2.758459 3.756635 2.221462 2.025881 23 O 2.221379 3.756716 2.758475 1.358324 3.047517 6 7 8 9 10 6 H 0.000000 7 C 4.099236 0.000000 8 H 5.105647 1.078177 0.000000 9 C 3.712885 1.341347 2.162337 0.000000 10 H 4.491438 2.162324 2.619163 1.078179 0.000000 11 H 3.146860 3.402482 4.339885 2.196283 2.376597 12 H 4.607580 2.196289 2.376548 3.402497 4.339923 13 C 3.077206 2.860410 3.857928 2.471382 3.291573 14 H 4.090110 3.267455 4.123623 2.752471 3.309458 15 H 2.835417 3.869673 4.895594 3.442092 4.226497 16 C 3.598362 2.471350 3.291361 2.860491 3.858175 17 H 4.682864 2.752448 3.309116 3.267653 4.124107 18 H 3.644476 3.442060 4.226340 3.869691 4.895755 19 C 3.088272 3.209635 3.718920 3.209451 3.718291 20 H 3.877673 2.790286 3.079792 2.790046 3.079017 21 H 3.609692 4.284293 4.711276 4.284152 4.710685 22 O 3.047724 2.950330 3.453177 3.434277 4.237428 23 O 2.025869 3.434539 4.238014 2.950349 3.452865 11 12 13 14 15 11 H 0.000000 12 H 5.034689 0.000000 13 C 2.234427 3.574785 0.000000 14 H 2.400467 4.171374 1.104467 0.000000 15 H 2.621892 4.313912 1.102730 1.764825 0.000000 16 C 3.574823 2.234379 1.546603 2.189804 2.195675 17 H 4.171507 2.400330 2.189795 2.311762 2.915977 18 H 4.313874 2.621886 2.195678 2.916050 2.330903 19 C 4.128401 4.128610 4.518742 5.361764 5.004230 20 H 4.101950 4.102280 4.646988 5.320429 5.326596 21 H 5.020454 5.020536 5.515955 6.395647 5.893327 22 O 4.579136 3.060833 4.234561 5.178419 4.695894 23 O 3.060755 4.579270 3.790492 4.635708 4.084103 16 17 18 19 20 16 C 0.000000 17 H 1.104463 0.000000 18 H 1.102731 1.764844 0.000000 19 C 4.518749 5.361815 5.004142 0.000000 20 H 4.647046 5.320560 5.326589 1.098980 0.000000 21 H 5.515916 6.395639 5.893170 1.098174 1.863594 22 O 3.790476 4.635668 4.084059 1.439975 2.085707 23 O 4.234526 5.178459 4.695687 1.439970 2.085719 21 22 23 21 H 0.000000 22 O 2.054173 0.000000 23 O 2.054267 2.304142 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 0.727368 -0.670436 -0.947151 2 6 0 -0.979599 -1.411257 0.226496 3 6 0 -0.979490 1.411256 0.226763 4 6 0 0.727325 0.670495 -0.947144 5 1 0 0.766727 -1.124774 -1.954819 6 1 0 0.766630 1.125008 -1.954760 7 6 0 -0.690455 -0.670792 1.429874 8 1 0 -0.666465 -1.309781 2.297965 9 6 0 -0.690267 0.670555 1.429976 10 1 0 -0.665704 1.309382 2.298174 11 1 0 -0.965157 2.517339 0.273481 12 1 0 -0.965421 -2.517350 0.273024 13 6 0 -2.003274 0.773411 -0.661234 14 1 0 -2.898565 1.155927 -0.139714 15 1 0 -2.056150 1.165696 -1.690472 16 6 0 -2.003274 -0.773192 -0.661439 17 1 0 -2.898604 -1.155835 -0.140089 18 1 0 -2.056036 -1.165207 -1.690787 19 6 0 2.300529 -0.000024 0.478115 20 1 0 2.015781 -0.000008 1.539565 21 1 0 3.378479 -0.000150 0.268331 22 8 0 1.736919 -1.152093 -0.176567 23 8 0 1.736994 1.152049 -0.176613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9207009 1.0960483 1.0132278 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5431698000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.645070613969E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 1.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.20452 -1.08604 -1.07582 -0.97887 -0.95252 Alpha occ. eigenvalues -- -0.94209 -0.87876 -0.79154 -0.78273 -0.76164 Alpha occ. eigenvalues -- -0.66544 -0.62823 -0.62368 -0.59440 -0.57957 Alpha occ. eigenvalues -- -0.55575 -0.54246 -0.52726 -0.49991 -0.49913 Alpha occ. eigenvalues -- -0.49375 -0.49140 -0.46866 -0.44312 -0.43977 Alpha occ. eigenvalues -- -0.42449 -0.41841 -0.38801 -0.30058 -0.29046 Alpha virt. eigenvalues -- 0.00719 0.01189 0.07210 0.09000 0.09493 Alpha virt. eigenvalues -- 0.12591 0.14681 0.14973 0.17454 0.17682 Alpha virt. eigenvalues -- 0.17699 0.18881 0.19008 0.19182 0.19737 Alpha virt. eigenvalues -- 0.19759 0.19920 0.20934 0.21146 0.21623 Alpha virt. eigenvalues -- 0.22013 0.22924 0.23142 0.23470 0.24011 Alpha virt. eigenvalues -- 0.24137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.012409 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.070338 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.070353 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.012381 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.835848 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835839 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.179171 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857927 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.179147 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857931 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866410 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866414 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.266441 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863733 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862711 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.266446 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.863733 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862709 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.808369 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867829 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.874475 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.409678 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.409706 Mulliken charges: 1 1 C -0.012409 2 C -0.070338 3 C -0.070353 4 C -0.012381 5 H 0.164152 6 H 0.164161 7 C -0.179171 8 H 0.142073 9 C -0.179147 10 H 0.142069 11 H 0.133590 12 H 0.133586 13 C -0.266441 14 H 0.136267 15 H 0.137289 16 C -0.266446 17 H 0.136267 18 H 0.137291 19 C 0.191631 20 H 0.132171 21 H 0.125525 22 O -0.409678 23 O -0.409706 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.151743 2 C 0.063247 3 C 0.063237 4 C 0.151780 7 C -0.037099 9 C -0.037078 13 C 0.007115 16 C 0.007112 19 C 0.449326 22 O -0.409678 23 O -0.409706 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6109 Y= 0.0002 Z= -0.4957 Tot= 1.6855 N-N= 3.825431698000D+02 E-N=-6.886968769452D+02 KE=-3.760244563884D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.043439759 0.105414959 -0.021279837 2 6 -0.034544009 -0.024041924 -0.008083832 3 6 -0.034547245 0.024047366 -0.008093727 4 6 0.043406915 -0.105416451 -0.021251908 5 1 0.015605175 0.017647526 0.011470163 6 1 0.015605438 -0.017628864 0.011485254 7 6 0.018424911 0.056363401 -0.014038651 8 1 -0.014243828 -0.003216156 0.009347974 9 6 0.018412799 -0.056369266 -0.014027671 10 1 -0.014226722 0.003221275 0.009339039 11 1 -0.007013090 0.012717654 -0.007078709 12 1 -0.007019091 -0.012715891 -0.007073588 13 6 0.006048729 -0.000182374 0.000906252 14 1 0.018582315 0.003775017 -0.004507407 15 1 -0.005371600 -0.000039336 0.001033694 16 6 0.006052135 0.000172994 0.000896348 17 1 0.018586923 -0.003775323 -0.004509302 18 1 -0.005369628 0.000039292 0.001034759 19 6 -0.025219563 0.000005608 0.018557341 20 1 0.000606687 -0.000001707 -0.000404785 21 1 -0.001898605 -0.000008769 0.001762685 22 8 -0.027654290 0.025561338 0.022256253 23 8 -0.027664116 -0.025570370 0.022259656 ------------------------------------------------------------------- Cartesian Forces: Max 0.105416451 RMS 0.025877929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097800810 RMS 0.013311522 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 --- 0.00617 0.01313 0.01502 0.01952 0.02017 Eigenvalues --- 0.02246 0.02421 0.03259 0.03360 0.03663 Eigenvalues --- 0.03785 0.04421 0.04892 0.04990 0.05147 Eigenvalues --- 0.05727 0.05877 0.06244 0.06424 0.07550 Eigenvalues --- 0.07981 0.08034 0.08710 0.09436 0.09648 Eigenvalues --- 0.10189 0.10848 0.10892 0.11374 0.11386 Eigenvalues --- 0.11856 0.12827 0.13433 0.15322 0.15770 Eigenvalues --- 0.16086 0.19960 0.21146 0.25298 0.29802 Eigenvalues --- 0.31775 0.32902 0.32902 0.33018 0.33021 Eigenvalues --- 0.33193 0.33193 0.33382 0.33382 0.33795 Eigenvalues --- 0.33885 0.34595 0.35405 0.36215 0.36216 Eigenvalues --- 0.36576 0.38351 0.47805 0.49515 0.51643 Eigenvalues --- 0.536691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.75971442D-02 EMin= 6.16856011D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.780 Iteration 1 RMS(Cart)= 0.04444713 RMS(Int)= 0.00135083 Iteration 2 RMS(Cart)= 0.00131601 RMS(Int)= 0.00038856 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00038856 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038856 Iteration 1 RMS(Cart)= 0.00001086 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.03469 0.00000 0.00000 0.00000 4.15740 R2 2.53399 0.09780 0.00000 0.13703 0.13728 2.67127 R3 2.09015 -0.00288 0.00000 -0.00566 -0.00566 2.08449 R4 2.56682 0.04827 0.00000 0.06693 0.06708 2.63390 R5 2.72541 -0.01514 0.00000 -0.02432 -0.02442 2.70099 R6 2.09223 -0.01289 0.00000 -0.02536 -0.02536 2.06687 R7 2.83047 0.01853 0.00000 0.03118 0.03135 2.86182 R8 4.15740 -0.03469 0.00000 0.00000 0.00000 4.15740 R9 2.72541 -0.01515 0.00000 -0.02433 -0.02444 2.70097 R10 2.09223 -0.01289 0.00000 -0.02536 -0.02536 2.06687 R11 2.83050 0.01852 0.00000 0.03115 0.03132 2.86182 R12 2.09019 -0.00290 0.00000 -0.00569 -0.00569 2.08450 R13 2.56686 0.04828 0.00000 0.06694 0.06709 2.63395 R14 2.03746 0.00662 0.00000 0.01202 0.01202 2.04947 R15 2.53478 0.03320 0.00000 0.04259 0.04238 2.57716 R16 2.03746 0.00661 0.00000 0.01201 0.01201 2.04947 R17 2.08714 0.01084 0.00000 0.02117 0.02117 2.10831 R18 2.08386 -0.00151 0.00000 -0.00294 -0.00294 2.08092 R19 2.92266 0.00411 0.00000 -0.00557 -0.00517 2.91749 R20 2.08713 0.01084 0.00000 0.02118 0.02118 2.10831 R21 2.08386 -0.00151 0.00000 -0.00294 -0.00294 2.08092 R22 2.07677 -0.00028 0.00000 -0.00053 -0.00053 2.07624 R23 2.07525 0.00140 0.00000 0.00268 0.00268 2.07793 R24 2.72116 0.03090 0.00000 0.03978 0.03943 2.76059 R25 2.72115 0.03089 0.00000 0.03976 0.03941 2.76055 A1 1.91422 -0.00790 0.00000 -0.02205 -0.02198 1.89223 A2 1.95552 -0.01422 0.00000 -0.06739 -0.06646 1.88907 A3 1.72604 0.01372 0.00000 0.02034 0.02010 1.74615 A4 1.99410 0.01739 0.00000 0.07222 0.07131 2.06542 A5 1.93331 -0.01301 0.00000 -0.02313 -0.02286 1.91045 A6 1.92276 0.00264 0.00000 0.01044 0.00998 1.93274 A7 1.68775 0.00680 0.00000 0.01459 0.01460 1.70235 A8 1.92719 -0.01006 0.00000 -0.04886 -0.04890 1.87828 A9 1.64143 0.00101 0.00000 0.00924 0.00876 1.65019 A10 2.06609 -0.00351 0.00000 -0.00715 -0.00759 2.05850 A11 1.99648 0.00304 0.00000 0.02448 0.02427 2.02075 A12 2.04795 0.00251 0.00000 0.00160 0.00157 2.04952 A13 1.68772 0.00680 0.00000 0.01459 0.01460 1.70232 A14 1.92714 -0.01006 0.00000 -0.04885 -0.04889 1.87825 A15 1.64141 0.00101 0.00000 0.00925 0.00877 1.65017 A16 2.06608 -0.00351 0.00000 -0.00714 -0.00758 2.05850 A17 1.99651 0.00304 0.00000 0.02448 0.02427 2.02077 A18 2.04800 0.00250 0.00000 0.00158 0.00155 2.04955 A19 1.91425 -0.00791 0.00000 -0.02206 -0.02199 1.89225 A20 1.99426 0.01738 0.00000 0.07218 0.07127 2.06553 A21 1.93318 -0.01300 0.00000 -0.02306 -0.02279 1.91039 A22 1.95552 -0.01421 0.00000 -0.06739 -0.06645 1.88906 A23 1.72604 0.01372 0.00000 0.02032 0.02009 1.74613 A24 1.92269 0.00264 0.00000 0.01044 0.00998 1.93267 A25 1.95194 0.01169 0.00000 0.04658 0.04606 1.99800 A26 2.11007 -0.00109 0.00000 -0.01140 -0.01137 2.09870 A27 2.20507 -0.00965 0.00000 -0.02620 -0.02697 2.17810 A28 2.11004 -0.00109 0.00000 -0.01138 -0.01135 2.09870 A29 1.95203 0.01168 0.00000 0.04655 0.04602 1.99805 A30 2.20504 -0.00965 0.00000 -0.02620 -0.02697 2.17808 A31 1.69777 0.01386 0.00000 0.07230 0.07255 1.77032 A32 2.02042 -0.00587 0.00000 -0.02449 -0.02464 1.99578 A33 2.01078 -0.00143 0.00000 -0.01106 -0.01098 1.99979 A34 1.85318 -0.00176 0.00000 -0.00814 -0.00789 1.84529 A35 1.92452 -0.00923 0.00000 -0.02825 -0.02832 1.89621 A36 1.93437 0.00454 0.00000 0.00549 0.00476 1.93913 A37 2.01077 -0.00144 0.00000 -0.01106 -0.01099 1.99978 A38 1.69775 0.01386 0.00000 0.07232 0.07256 1.77031 A39 2.02042 -0.00587 0.00000 -0.02449 -0.02463 1.99579 A40 1.92452 -0.00923 0.00000 -0.02825 -0.02832 1.89620 A41 1.93437 0.00454 0.00000 0.00548 0.00476 1.93913 A42 1.85321 -0.00176 0.00000 -0.00815 -0.00790 1.84532 A43 2.02510 -0.00060 0.00000 -0.00378 -0.00375 2.02135 A44 1.91529 -0.00561 0.00000 -0.01291 -0.01281 1.90248 A45 1.91531 -0.00561 0.00000 -0.01292 -0.01282 1.90249 A46 1.87261 0.00052 0.00000 0.01269 0.01277 1.88538 A47 1.87274 0.00050 0.00000 0.01262 0.01270 1.88545 A48 1.85481 0.01236 0.00000 0.00613 0.00537 1.86017 A49 1.83914 0.00762 0.00000 0.02361 0.02345 1.86259 A50 1.83919 0.00761 0.00000 0.02358 0.02342 1.86261 D1 -0.93848 -0.00086 0.00000 -0.01421 -0.01418 -0.95265 D2 -3.09690 0.00347 0.00000 0.00526 0.00543 -3.09147 D3 1.07144 0.00330 0.00000 0.01411 0.01418 1.08561 D4 3.11096 -0.00670 0.00000 -0.04056 -0.04116 3.06980 D5 0.95254 -0.00236 0.00000 -0.02109 -0.02155 0.93099 D6 -1.16231 -0.00253 0.00000 -0.01224 -0.01281 -1.17512 D7 1.08476 -0.01165 0.00000 -0.03810 -0.03801 1.04675 D8 -1.07366 -0.00732 0.00000 -0.01863 -0.01840 -1.09206 D9 3.09467 -0.00749 0.00000 -0.00978 -0.00966 3.08502 D10 0.00016 0.00000 0.00000 -0.00003 -0.00003 0.00013 D11 -2.21212 0.01210 0.00000 0.05258 0.05381 -2.15831 D12 1.88741 0.00561 0.00000 0.00104 0.00148 1.88889 D13 2.21230 -0.01210 0.00000 -0.05259 -0.05383 2.15847 D14 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D15 -2.18363 -0.00649 0.00000 -0.05153 -0.05232 -2.23595 D16 -1.88715 -0.00562 0.00000 -0.00108 -0.00152 -1.88867 D17 2.18376 0.00649 0.00000 0.05153 0.05232 2.23608 D18 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D19 -1.87964 0.00197 0.00000 0.00438 0.00470 -1.87495 D20 0.12885 -0.00473 0.00000 -0.01854 -0.01833 0.11053 D21 2.35232 0.01022 0.00000 0.06641 0.06608 2.41839 D22 -2.23519 0.00961 0.00000 0.06911 0.06969 -2.16550 D23 1.08658 0.00534 0.00000 0.02188 0.02175 1.10833 D24 -0.18331 0.00054 0.00000 0.01682 0.01740 -0.16590 D25 3.13846 -0.00373 0.00000 -0.03041 -0.03054 3.10793 D26 2.34552 0.00473 0.00000 0.04756 0.04802 2.39354 D27 -0.61589 0.00046 0.00000 0.00033 0.00008 -0.61582 D28 -1.15235 -0.00888 0.00000 -0.02330 -0.02340 -1.17575 D29 3.09770 -0.00573 0.00000 -0.02878 -0.02911 3.06859 D30 1.14408 -0.00966 0.00000 -0.05254 -0.05245 1.09163 D31 0.57966 -0.00043 0.00000 0.00077 0.00100 0.58066 D32 -1.45347 0.00272 0.00000 -0.00471 -0.00470 -1.45818 D33 2.87609 -0.00121 0.00000 -0.02848 -0.02805 2.84805 D34 3.11519 0.00147 0.00000 0.02782 0.02801 -3.13999 D35 1.08205 0.00463 0.00000 0.02234 0.02230 1.10436 D36 -0.87157 0.00070 0.00000 -0.00143 -0.00104 -0.87261 D37 0.93826 0.00086 0.00000 0.01424 0.01421 0.95247 D38 -3.11096 0.00669 0.00000 0.04053 0.04113 -3.06983 D39 -1.08484 0.01164 0.00000 0.03806 0.03797 -1.04687 D40 3.09664 -0.00346 0.00000 -0.00521 -0.00538 3.09125 D41 -0.95258 0.00236 0.00000 0.02107 0.02154 -0.93105 D42 1.07353 0.00731 0.00000 0.01861 0.01838 1.09192 D43 -1.07167 -0.00330 0.00000 -0.01407 -0.01414 -1.08581 D44 1.16230 0.00253 0.00000 0.01221 0.01278 1.17507 D45 -3.09477 0.00748 0.00000 0.00974 0.00962 -3.08515 D46 -1.08683 -0.00533 0.00000 -0.02185 -0.02172 -1.10855 D47 2.23476 -0.00960 0.00000 -0.06908 -0.06966 2.16511 D48 -3.13863 0.00373 0.00000 0.03042 0.03055 -3.10809 D49 0.18296 -0.00054 0.00000 -0.01681 -0.01739 0.16557 D50 0.61561 -0.00045 0.00000 -0.00029 -0.00004 0.61557 D51 -2.34599 -0.00472 0.00000 -0.04752 -0.04797 -2.39396 D52 -3.09780 0.00573 0.00000 0.02878 0.02911 -3.06869 D53 -1.14421 0.00966 0.00000 0.05254 0.05245 -1.09176 D54 1.15222 0.00889 0.00000 0.02331 0.02341 1.17563 D55 1.45341 -0.00272 0.00000 0.00470 0.00470 1.45811 D56 -2.87618 0.00121 0.00000 0.02847 0.02804 -2.84814 D57 -0.57975 0.00043 0.00000 -0.00077 -0.00100 -0.58075 D58 -1.08220 -0.00463 0.00000 -0.02233 -0.02230 -1.10450 D59 0.87139 -0.00070 0.00000 0.00143 0.00105 0.87244 D60 -3.11536 -0.00147 0.00000 -0.02780 -0.02800 3.13982 D61 -0.12902 0.00473 0.00000 0.01855 0.01834 -0.11068 D62 1.87946 -0.00197 0.00000 -0.00436 -0.00468 1.87479 D63 -2.35253 -0.01022 0.00000 -0.06639 -0.06606 -2.41859 D64 0.00023 0.00000 0.00000 -0.00003 -0.00003 0.00021 D65 2.93404 0.00743 0.00000 0.06268 0.06130 2.99534 D66 -2.93335 -0.00744 0.00000 -0.06276 -0.06138 -2.99473 D67 0.00045 -0.00001 0.00000 -0.00005 -0.00005 0.00040 D68 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D69 1.89980 0.01057 0.00000 0.06560 0.06558 1.96539 D70 -2.33645 0.00546 0.00000 0.04144 0.04159 -2.29487 D71 -1.89962 -0.01057 0.00000 -0.06559 -0.06558 -1.96519 D72 0.00008 0.00000 0.00000 0.00001 0.00001 0.00008 D73 2.04700 -0.00511 0.00000 -0.02415 -0.02399 2.02301 D74 2.33668 -0.00546 0.00000 -0.04144 -0.04159 2.29509 D75 -2.04681 0.00511 0.00000 0.02416 0.02399 -2.02282 D76 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D77 1.86805 0.00217 0.00000 0.00796 0.00792 1.87597 D78 -2.20084 -0.00192 0.00000 0.00339 0.00342 -2.19741 D79 -0.20173 0.00477 0.00000 0.02663 0.02677 -0.17496 D80 -1.86796 -0.00217 0.00000 -0.00798 -0.00794 -1.87590 D81 2.20081 0.00193 0.00000 -0.00335 -0.00339 2.19743 D82 0.20180 -0.00477 0.00000 -0.02663 -0.02678 0.17502 Item Value Threshold Converged? Maximum Force 0.095189 0.000450 NO RMS Force 0.012788 0.000300 NO Maximum Displacement 0.199560 0.001800 NO RMS Displacement 0.044413 0.001200 NO Predicted change in Energy=-3.797029D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661251 0.706757 -0.993243 2 6 0 0.980477 1.401872 0.295767 3 6 0 0.980351 -1.401841 0.296052 4 6 0 -0.661224 -0.706820 -0.993202 5 1 0 -0.585531 1.230353 -1.961161 6 1 0 -0.585458 -1.230579 -1.961034 7 6 0 0.611327 0.682034 1.474096 8 1 0 0.472262 1.301013 2.353722 9 6 0 0.611148 -0.681742 1.474196 10 1 0 0.471563 -1.300534 2.353871 11 1 0 0.936256 -2.494222 0.328134 12 1 0 0.936526 2.494266 0.327651 13 6 0 2.069729 -0.772047 -0.546597 14 1 0 2.988183 -1.128660 -0.023158 15 1 0 2.137322 -1.168687 -1.571630 16 6 0 2.069751 0.771821 -0.546822 17 1 0 2.988261 1.128552 -0.023563 18 1 0 2.137245 1.168162 -1.571978 19 6 0 -2.385357 0.000010 0.339482 20 1 0 -2.179162 0.000005 1.418659 21 1 0 -3.447493 0.000084 0.054929 22 8 0 -1.755326 1.171112 -0.265196 23 8 0 -1.755395 -1.171102 -0.265205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.967039 2.803713 0.000000 4 C 1.413576 2.967019 2.200000 0.000000 5 H 1.103065 2.752366 3.804661 2.166867 0.000000 6 H 2.166941 3.804615 2.752367 1.103070 2.460932 7 C 2.776297 1.429300 2.422086 3.104168 3.678874 8 H 3.583317 2.122177 3.434760 4.064245 4.443212 9 C 3.104059 2.422095 1.429292 2.776259 4.109723 10 H 4.063945 3.434790 2.122203 3.583099 5.112957 11 H 3.813702 3.896479 1.093741 2.737275 4.629164 12 H 2.737305 1.093743 3.896481 3.813713 3.025358 13 C 3.137611 2.573319 1.514411 2.767998 3.614001 14 H 4.198593 3.245950 2.051319 3.799619 4.700237 15 H 3.418162 3.381307 2.209340 2.894782 3.649803 16 C 2.768013 1.514410 2.573332 3.137493 3.043210 17 H 3.799622 2.051310 3.246035 4.198515 4.066526 18 H 2.894721 2.209345 3.381251 3.417890 2.751153 19 C 2.290892 3.646363 3.646239 2.290914 3.169554 20 H 2.936124 3.634479 3.634273 2.936122 3.934031 21 H 3.059607 4.650799 4.650735 3.059671 3.710661 22 O 1.393800 2.802240 3.797238 2.292091 2.061123 23 O 2.292061 3.797351 2.802241 1.393825 3.164148 6 7 8 9 10 6 H 0.000000 7 C 4.109805 0.000000 8 H 5.113203 1.084535 0.000000 9 C 3.678844 1.363776 2.173516 0.000000 10 H 4.443038 2.173502 2.601547 1.084535 0.000000 11 H 3.025341 3.392257 4.326905 2.168926 2.396756 12 H 4.629145 2.168934 2.396739 3.392265 4.326923 13 C 3.043172 2.885219 3.906576 2.493836 3.353527 14 H 4.066529 3.342129 4.228798 2.844661 3.466004 15 H 2.751181 3.876891 4.927498 3.441421 4.266344 16 C 3.613826 2.493827 3.353382 2.885287 3.906773 17 H 4.700080 2.844675 3.465758 3.342321 4.229234 18 H 3.649443 3.441412 4.266256 3.876892 4.927600 19 C 3.169599 3.276068 3.730383 3.275882 3.729768 20 H 3.934025 2.873163 3.097905 2.872925 3.097155 21 H 3.710779 4.353517 4.726663 4.353363 4.726070 22 O 3.164266 2.977479 3.440603 3.472571 4.234097 23 O 2.061098 3.472845 4.234688 2.977501 3.440298 11 12 13 14 15 11 H 0.000000 12 H 4.988488 0.000000 13 C 2.239598 3.566127 0.000000 14 H 2.489693 4.178272 1.115670 0.000000 15 H 2.609350 4.297256 1.101174 1.767295 0.000000 16 C 3.566146 2.239580 1.543869 2.174758 2.195534 17 H 4.178385 2.489607 2.174751 2.257212 2.897916 18 H 4.297192 2.609381 2.195536 2.897988 2.336850 19 C 4.153845 4.154077 4.607494 5.502757 5.047062 20 H 4.137178 4.137530 4.744615 5.482169 5.379564 21 H 5.051084 5.051232 5.603370 6.534377 5.933117 22 O 4.585992 3.057494 4.299547 5.277159 4.725901 23 O 3.057397 4.586157 3.856164 4.749939 4.106093 16 17 18 19 20 16 C 0.000000 17 H 1.115669 0.000000 18 H 1.101175 1.767311 0.000000 19 C 4.607517 5.502834 5.046998 0.000000 20 H 4.744690 5.482325 5.379579 1.098699 0.000000 21 H 5.603362 6.534411 5.933003 1.099592 1.862369 22 O 3.856159 4.749928 4.106068 1.460840 2.094396 23 O 4.299535 5.277221 4.725723 1.460822 2.094389 21 22 23 21 H 0.000000 22 O 2.082598 0.000000 23 O 2.082632 2.342214 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 0.705388 -0.706773 -0.964853 2 6 0 -0.994572 -1.401859 0.246342 3 6 0 -0.994435 1.401853 0.246599 4 6 0 0.705372 0.706803 -0.964830 5 1 0 0.674805 -1.230381 -1.935240 6 1 0 0.674746 1.230551 -1.935146 7 6 0 -0.680669 -0.682010 1.440570 8 1 0 -0.582708 -1.300979 2.325723 9 6 0 -0.680484 0.681766 1.440662 10 1 0 -0.581995 1.300568 2.325873 11 1 0 -0.951872 2.494234 0.280686 12 1 0 -0.952162 -2.494253 0.280251 13 6 0 -2.043411 0.772058 -0.645841 14 1 0 -2.985233 1.128685 -0.165730 15 1 0 -2.063210 1.168686 -1.672915 16 6 0 -2.043435 -0.771811 -0.646048 17 1 0 -2.985311 -1.128527 -0.166111 18 1 0 -2.063136 -1.168164 -1.673231 19 6 0 2.365590 -0.000023 0.446679 20 1 0 2.109381 -0.000003 1.515087 21 1 0 3.439821 -0.000109 0.211879 22 8 0 1.764381 -1.171128 -0.186658 23 8 0 1.764470 1.171086 -0.186692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8966222 1.0669306 0.9854664 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.6483359447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000000 -0.006509 0.000002 Ang= 0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.285858520422E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 1.0008 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 0.020160477 0.024960473 -0.000164930 2 6 -0.024830264 -0.025635786 -0.016555059 3 6 -0.024835207 0.025634938 -0.016566236 4 6 0.020136174 -0.024965750 -0.000148315 5 1 0.010685834 0.007133767 0.015895338 6 1 0.010686078 -0.007122710 0.015898457 7 6 0.014919412 0.026417403 -0.006967275 8 1 -0.011566305 -0.004162901 0.003707408 9 6 0.014909064 -0.026418691 -0.006956430 10 1 -0.011549717 0.004165606 0.003704190 11 1 -0.004602461 0.005880546 -0.007079674 12 1 -0.004605383 -0.005881665 -0.007077107 13 6 0.001890584 -0.003823423 0.007580634 14 1 0.006222169 0.002016629 -0.004892234 15 1 -0.004505623 -0.000252465 0.000526839 16 6 0.001889334 0.003821172 0.007577316 17 1 0.006222565 -0.002017386 -0.004893635 18 1 -0.004504781 0.000252858 0.000528267 19 6 -0.002044741 0.000005977 0.001571231 20 1 0.001000258 0.000000117 -0.001447293 21 1 0.001962320 -0.000003942 -0.000145212 22 8 -0.008822189 -0.001896531 0.007952968 23 8 -0.008817597 0.001891764 0.007950751 ------------------------------------------------------------------- Cartesian Forces: Max 0.026418691 RMS 0.011482454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035210588 RMS 0.005930698 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.59D-02 DEPred=-3.80D-02 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 4.14D-01 DXNew= 5.0454D-01 1.2412D+00 Trust test= 9.46D-01 RLast= 4.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00621 0.01312 0.01488 0.01924 0.02048 Eigenvalues --- 0.02238 0.02391 0.03352 0.03562 0.03607 Eigenvalues --- 0.03647 0.04411 0.04903 0.05055 0.05161 Eigenvalues --- 0.05676 0.05903 0.06398 0.06448 0.07455 Eigenvalues --- 0.07931 0.08080 0.08813 0.09314 0.09332 Eigenvalues --- 0.10159 0.10754 0.10922 0.11004 0.11436 Eigenvalues --- 0.11796 0.12816 0.13206 0.15474 0.15529 Eigenvalues --- 0.16082 0.20000 0.21027 0.25337 0.29787 Eigenvalues --- 0.32026 0.32090 0.32902 0.33020 0.33029 Eigenvalues --- 0.33193 0.33377 0.33382 0.33452 0.33794 Eigenvalues --- 0.33896 0.34560 0.35430 0.36192 0.36215 Eigenvalues --- 0.36310 0.38428 0.49606 0.50095 0.53565 Eigenvalues --- 0.627401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.66633941D-02 EMin= 6.21318301D-03 Quartic linear search produced a step of 0.77362. Iteration 1 RMS(Cart)= 0.07039240 RMS(Int)= 0.00564128 Iteration 2 RMS(Cart)= 0.00502462 RMS(Int)= 0.00230573 Iteration 3 RMS(Cart)= 0.00001198 RMS(Int)= 0.00230570 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00230570 Iteration 1 RMS(Cart)= 0.00007323 RMS(Int)= 0.00000646 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000652 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.03521 0.00000 0.00000 0.00000 4.15740 R2 2.67127 0.01628 0.10620 -0.06210 0.04402 2.71529 R3 2.08449 -0.00983 -0.00438 -0.04086 -0.04524 2.03925 R4 2.63390 0.01026 0.05190 -0.02105 0.03126 2.66516 R5 2.70099 -0.01053 -0.01889 -0.01707 -0.03587 2.66512 R6 2.06687 -0.00590 -0.01962 -0.00691 -0.02653 2.04034 R7 2.86182 -0.00053 0.02425 -0.03017 -0.00545 2.85637 R8 4.15740 -0.03521 0.00000 0.00000 0.00000 4.15740 R9 2.70097 -0.01053 -0.01891 -0.01706 -0.03586 2.66511 R10 2.06687 -0.00590 -0.01962 -0.00691 -0.02653 2.04034 R11 2.86182 -0.00053 0.02423 -0.03016 -0.00547 2.85636 R12 2.08450 -0.00983 -0.00440 -0.04086 -0.04527 2.03923 R13 2.63395 0.01026 0.05190 -0.02107 0.03124 2.66519 R14 2.04947 0.00211 0.00930 -0.00069 0.00861 2.05808 R15 2.57716 0.00840 0.03279 -0.00399 0.02901 2.60617 R16 2.04947 0.00211 0.00929 -0.00068 0.00861 2.05808 R17 2.10831 0.00218 0.01638 -0.00701 0.00937 2.11768 R18 2.08092 -0.00068 -0.00227 -0.00073 -0.00300 2.07792 R19 2.91749 -0.00116 -0.00400 -0.00855 -0.01137 2.90612 R20 2.10831 0.00218 0.01638 -0.00701 0.00937 2.11768 R21 2.08092 -0.00068 -0.00227 -0.00073 -0.00300 2.07792 R22 2.07624 -0.00123 -0.00041 -0.00515 -0.00556 2.07068 R23 2.07793 -0.00186 0.00207 -0.01054 -0.00847 2.06946 R24 2.76059 -0.00063 0.03050 -0.04034 -0.01087 2.74971 R25 2.76055 -0.00063 0.03048 -0.04032 -0.01087 2.74968 A1 1.89223 -0.00088 -0.01701 -0.00461 -0.02135 1.87089 A2 1.88907 -0.01026 -0.05141 -0.08193 -0.12916 1.75991 A3 1.74615 0.00447 0.01555 0.00006 0.01530 1.76144 A4 2.06542 0.00870 0.05517 0.06414 0.11507 2.18048 A5 1.91045 -0.00395 -0.01769 0.00135 -0.01644 1.89401 A6 1.93274 0.00104 0.00772 0.00805 0.01090 1.94364 A7 1.70235 0.00168 0.01129 0.00043 0.01234 1.71469 A8 1.87828 -0.00463 -0.03783 -0.06840 -0.10676 1.77152 A9 1.65019 -0.00011 0.00677 0.00414 0.00916 1.65935 A10 2.05850 -0.00151 -0.00587 0.01881 0.00997 2.06847 A11 2.02075 0.00440 0.01878 0.03181 0.05008 2.07084 A12 2.04952 -0.00076 0.00122 -0.01131 -0.01236 2.03716 A13 1.70232 0.00168 0.01130 0.00044 0.01236 1.71467 A14 1.87825 -0.00463 -0.03783 -0.06839 -0.10674 1.77151 A15 1.65017 -0.00010 0.00678 0.00415 0.00918 1.65936 A16 2.05850 -0.00151 -0.00587 0.01881 0.00998 2.06848 A17 2.02077 0.00440 0.01877 0.03179 0.05006 2.07083 A18 2.04955 -0.00076 0.00120 -0.01133 -0.01239 2.03716 A19 1.89225 -0.00088 -0.01701 -0.00461 -0.02136 1.87089 A20 2.06553 0.00870 0.05514 0.06411 0.11499 2.18052 A21 1.91039 -0.00395 -0.01763 0.00136 -0.01637 1.89402 A22 1.88906 -0.01025 -0.05141 -0.08193 -0.12915 1.75991 A23 1.74613 0.00447 0.01554 0.00007 0.01529 1.76143 A24 1.93267 0.00104 0.00772 0.00808 0.01093 1.94359 A25 1.99800 0.00913 0.03563 0.05364 0.08208 2.08008 A26 2.09870 -0.00230 -0.00879 -0.01656 -0.02543 2.07327 A27 2.17810 -0.00611 -0.02086 -0.02111 -0.04877 2.12933 A28 2.09870 -0.00229 -0.00878 -0.01656 -0.02541 2.07329 A29 1.99805 0.00912 0.03560 0.05361 0.08203 2.08008 A30 2.17808 -0.00611 -0.02086 -0.02111 -0.04877 2.12931 A31 1.77032 0.00750 0.05612 0.05528 0.11188 1.88220 A32 1.99578 -0.00360 -0.01906 -0.03953 -0.06005 1.93573 A33 1.99979 -0.00217 -0.00850 -0.01246 -0.02091 1.97888 A34 1.84529 -0.00099 -0.00610 0.00083 -0.00315 1.84214 A35 1.89621 -0.00224 -0.02191 0.01375 -0.00889 1.88731 A36 1.93913 0.00203 0.00368 -0.00724 -0.00807 1.93106 A37 1.99978 -0.00217 -0.00850 -0.01245 -0.02090 1.97888 A38 1.77031 0.00750 0.05613 0.05528 0.11189 1.88220 A39 1.99579 -0.00360 -0.01906 -0.03954 -0.06006 1.93573 A40 1.89620 -0.00224 -0.02191 0.01376 -0.00889 1.88731 A41 1.93913 0.00203 0.00368 -0.00725 -0.00807 1.93106 A42 1.84532 -0.00099 -0.00611 0.00083 -0.00317 1.84215 A43 2.02135 0.00098 -0.00290 0.01519 0.01232 2.03366 A44 1.90248 -0.00175 -0.00991 -0.00162 -0.01110 1.89138 A45 1.90249 -0.00175 -0.00992 -0.00161 -0.01109 1.89140 A46 1.88538 0.00002 0.00988 -0.00522 0.00471 1.89009 A47 1.88545 0.00001 0.00983 -0.00525 0.00464 1.89009 A48 1.86017 0.00273 0.00415 -0.00286 -0.00024 1.85993 A49 1.86259 0.00280 0.01814 0.00031 0.01887 1.88146 A50 1.86261 0.00280 0.01812 0.00030 0.01884 1.88145 D1 -0.95265 -0.00209 -0.01097 -0.02028 -0.03078 -0.98343 D2 -3.09147 0.00047 0.00420 -0.01674 -0.01164 -3.10311 D3 1.08561 0.00264 0.01097 0.01304 0.02447 1.11008 D4 3.06980 -0.00527 -0.03184 -0.04062 -0.07438 2.99542 D5 0.93099 -0.00271 -0.01667 -0.03708 -0.05524 0.87574 D6 -1.17512 -0.00054 -0.00991 -0.00731 -0.01913 -1.19425 D7 1.04675 -0.00479 -0.02941 -0.02035 -0.04969 0.99706 D8 -1.09206 -0.00222 -0.01423 -0.01681 -0.03055 -1.12262 D9 3.08502 -0.00005 -0.00747 0.01297 0.00555 3.09057 D10 0.00013 0.00000 -0.00002 -0.00002 -0.00004 0.00009 D11 -2.15831 0.00817 0.04163 0.06728 0.11390 -2.04441 D12 1.88889 0.00290 0.00115 -0.00153 0.00016 1.88905 D13 2.15847 -0.00818 -0.04164 -0.06729 -0.11392 2.04455 D14 0.00003 0.00000 0.00001 0.00001 0.00002 0.00005 D15 -2.23595 -0.00527 -0.04048 -0.06880 -0.11372 -2.34967 D16 -1.88867 -0.00291 -0.00118 0.00149 -0.00022 -1.88889 D17 2.23608 0.00527 0.04048 0.06879 0.11372 2.34980 D18 0.00010 0.00000 -0.00001 -0.00001 -0.00002 0.00007 D19 -1.87495 -0.00108 0.00363 0.00343 0.00776 -1.86718 D20 0.11053 -0.00137 -0.01418 -0.00122 -0.01480 0.09573 D21 2.41839 0.00792 0.05112 0.09299 0.14191 2.56030 D22 -2.16550 0.00605 0.05391 0.13646 0.19408 -1.97143 D23 1.10833 0.00089 0.01683 0.01269 0.02847 1.13680 D24 -0.16590 0.00100 0.01346 0.06218 0.07836 -0.08755 D25 3.10793 -0.00416 -0.02362 -0.06159 -0.08725 3.02068 D26 2.39354 0.00440 0.03715 0.12494 0.16543 2.55897 D27 -0.61582 -0.00076 0.00006 0.00116 -0.00018 -0.61599 D28 -1.17575 -0.00166 -0.01811 -0.00648 -0.02500 -1.20075 D29 3.06859 -0.00260 -0.02252 -0.05115 -0.07525 2.99334 D30 1.09163 -0.00430 -0.04058 -0.06776 -0.10738 0.98425 D31 0.58066 0.00094 0.00077 0.00155 0.00357 0.58423 D32 -1.45818 -0.00001 -0.00364 -0.04312 -0.04668 -1.50486 D33 2.84805 -0.00170 -0.02170 -0.05973 -0.07881 2.76924 D34 -3.13999 0.00404 0.02167 0.07425 0.09630 -3.04369 D35 1.10436 0.00309 0.01725 0.02958 0.04605 1.15041 D36 -0.87261 0.00140 -0.00080 0.01296 0.01392 -0.85869 D37 0.95247 0.00209 0.01099 0.02029 0.03082 0.98329 D38 -3.06983 0.00527 0.03182 0.04058 0.07432 -2.99551 D39 -1.04687 0.00478 0.02938 0.02035 0.04967 -0.99720 D40 3.09125 -0.00047 -0.00416 0.01677 0.01171 3.10297 D41 -0.93105 0.00271 0.01666 0.03706 0.05521 -0.87583 D42 1.09192 0.00222 0.01422 0.01683 0.03056 1.12248 D43 -1.08581 -0.00264 -0.01094 -0.01301 -0.02441 -1.11022 D44 1.17507 0.00054 0.00988 0.00728 0.01909 1.19416 D45 -3.08515 0.00005 0.00744 -0.01295 -0.00557 -3.09071 D46 -1.10855 -0.00089 -0.01680 -0.01262 -0.02838 -1.13693 D47 2.16511 -0.00605 -0.05389 -0.13637 -0.19395 1.97116 D48 -3.10809 0.00416 0.02363 0.06163 0.08730 -3.02079 D49 0.16557 -0.00100 -0.01345 -0.06211 -0.07827 0.08730 D50 0.61557 0.00077 -0.00003 -0.00108 0.00029 0.61586 D51 -2.39396 -0.00439 -0.03711 -0.12482 -0.16528 -2.55924 D52 -3.06869 0.00260 0.02252 0.05114 0.07524 -2.99346 D53 -1.09176 0.00430 0.04058 0.06777 0.10738 -0.98437 D54 1.17563 0.00166 0.01811 0.00649 0.02501 1.20064 D55 1.45811 0.00001 0.00363 0.04309 0.04665 1.50476 D56 -2.84814 0.00170 0.02169 0.05972 0.07880 -2.76934 D57 -0.58075 -0.00094 -0.00078 -0.00156 -0.00358 -0.58433 D58 -1.10450 -0.00309 -0.01725 -0.02956 -0.04603 -1.15053 D59 0.87244 -0.00140 0.00081 -0.01294 -0.01389 0.85855 D60 3.13982 -0.00404 -0.02166 -0.07422 -0.09626 3.04356 D61 -0.11068 0.00138 0.01419 0.00124 0.01483 -0.09585 D62 1.87479 0.00108 -0.00362 -0.00341 -0.00772 1.86706 D63 -2.41859 -0.00791 -0.05110 -0.09295 -0.14185 -2.56044 D64 0.00021 0.00000 -0.00002 -0.00006 -0.00008 0.00012 D65 2.99534 0.00697 0.04742 0.14312 0.18087 -3.10697 D66 -2.99473 -0.00697 -0.04748 -0.14329 -0.18110 3.10736 D67 0.00040 -0.00001 -0.00004 -0.00011 -0.00014 0.00026 D68 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D69 1.96539 0.00660 0.05074 0.06994 0.12088 2.08627 D70 -2.29487 0.00522 0.03217 0.07502 0.10746 -2.18741 D71 -1.96519 -0.00660 -0.05073 -0.06994 -0.12088 -2.08607 D72 0.00008 0.00000 0.00001 0.00000 0.00001 0.00009 D73 2.02301 -0.00138 -0.01856 0.00509 -0.01341 2.00960 D74 2.29509 -0.00522 -0.03218 -0.07503 -0.10747 2.18761 D75 -2.02282 0.00138 0.01856 -0.00509 0.01342 -2.00940 D76 0.00011 0.00000 0.00000 0.00000 -0.00001 0.00010 D77 1.87597 0.00013 0.00613 -0.00191 0.00398 1.87995 D78 -2.19741 0.00021 0.00265 0.01246 0.01512 -2.18229 D79 -0.17496 0.00162 0.02071 0.00237 0.02271 -0.15226 D80 -1.87590 -0.00013 -0.00614 0.00191 -0.00399 -1.87989 D81 2.19743 -0.00021 -0.00262 -0.01245 -0.01509 2.18234 D82 0.17502 -0.00162 -0.02072 -0.00238 -0.02272 0.15230 Item Value Threshold Converged? Maximum Force 0.013800 0.000450 NO RMS Force 0.004387 0.000300 NO Maximum Displacement 0.308643 0.001800 NO RMS Displacement 0.070016 0.001200 NO Predicted change in Energy=-1.917947D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642353 0.718406 -0.983571 2 6 0 1.011471 1.368788 0.313298 3 6 0 1.011338 -1.368759 0.313566 4 6 0 -0.642360 -0.718464 -0.983507 5 1 0 -0.474088 1.336284 -1.852147 6 1 0 -0.474064 -1.336448 -1.851990 7 6 0 0.626482 0.689714 1.487880 8 1 0 0.308935 1.266966 2.355094 9 6 0 0.626345 -0.689413 1.487983 10 1 0 0.308452 -1.266453 2.355211 11 1 0 0.902010 -2.442381 0.279793 12 1 0 0.902257 2.442417 0.279336 13 6 0 2.099831 -0.769050 -0.546792 14 1 0 3.086189 -1.117817 -0.145214 15 1 0 2.046229 -1.156824 -1.574338 16 6 0 2.099863 0.768803 -0.547007 17 1 0 3.086273 1.117640 -0.145619 18 1 0 2.046171 1.156289 -1.574655 19 6 0 -2.397549 0.000021 0.344664 20 1 0 -2.195677 0.000035 1.421662 21 1 0 -3.450742 0.000045 0.044574 22 8 0 -1.755366 1.166392 -0.242237 23 8 0 -1.755443 -1.166385 -0.242210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.962012 2.737548 0.000000 4 C 1.436870 2.962007 2.200000 0.000000 5 H 1.079125 2.626231 3.770154 2.237150 0.000000 6 H 2.237163 3.770092 2.626233 1.079116 2.672732 7 C 2.778279 1.410320 2.400924 3.114591 3.575624 8 H 3.514619 2.161679 3.407088 3.999144 4.280047 9 C 3.114503 2.400916 1.410314 2.778259 4.058432 10 H 3.998895 3.407073 2.161672 3.514452 5.008839 11 H 3.737877 3.812889 1.079702 2.636835 4.551607 12 H 2.636848 1.079703 3.812891 3.737885 2.767865 13 C 3.150059 2.548458 1.511518 2.777210 3.572316 14 H 4.239880 3.270763 2.139734 3.842434 4.648850 15 H 3.330760 3.318525 2.163354 2.787428 3.555948 16 C 2.777206 1.511523 2.548460 3.149965 2.941198 17 H 3.842421 2.139738 3.270840 4.239816 3.954265 18 H 2.787343 2.163360 3.318453 3.330519 2.541870 19 C 2.315383 3.673681 3.673559 2.315372 3.211118 20 H 2.951952 3.658929 3.658746 2.951927 3.932843 21 H 3.075740 4.675149 4.675055 3.075746 3.774063 22 O 1.410343 2.829306 3.793489 2.311048 2.064545 23 O 2.311065 3.793614 2.829297 1.410358 3.239926 6 7 8 9 10 6 H 0.000000 7 C 4.058481 0.000000 8 H 5.009033 1.089090 0.000000 9 C 3.575609 1.379126 2.163342 0.000000 10 H 4.279926 2.163330 2.533419 1.089090 0.000000 11 H 2.767882 3.368295 4.291604 2.146768 2.458145 12 H 4.551553 2.146765 2.458146 3.368280 4.291570 13 C 2.941159 2.904934 3.971601 2.513526 3.446458 14 H 3.954275 3.461837 4.433042 2.983570 3.740326 15 H 2.541896 3.847410 4.932888 3.407690 4.298051 16 C 3.572137 2.513538 3.446415 2.904967 3.971686 17 H 4.648683 2.983624 3.740250 3.461985 4.433322 18 H 3.555592 3.407687 4.298042 3.847372 4.932869 19 C 3.211111 3.305660 3.601671 3.305516 3.601208 20 H 3.932803 2.905964 2.957954 2.905779 2.957393 21 H 3.774094 4.379787 4.591161 4.379661 4.590708 22 O 3.239946 2.982235 3.319274 3.479974 4.113978 23 O 2.064521 3.480213 4.114467 2.982279 3.319077 11 12 13 14 15 11 H 0.000000 12 H 4.884798 0.000000 13 C 2.217669 3.525648 0.000000 14 H 2.589545 4.198222 1.120627 0.000000 15 H 2.529763 4.207055 1.099587 1.767890 0.000000 16 C 3.525643 2.217676 1.537854 2.166475 2.183191 17 H 4.198301 2.589507 2.166474 2.235457 2.880298 18 H 4.206960 2.529812 2.183189 2.880364 2.313112 19 C 4.105682 4.105884 4.648935 5.617911 4.976748 20 H 4.106694 4.106986 4.787244 5.621637 5.320537 21 H 4.996722 4.996888 5.634722 6.634539 5.846017 22 O 4.511919 2.993867 4.324493 5.354221 4.650156 23 O 2.993779 4.512076 3.887646 4.842848 4.028321 16 17 18 19 20 16 C 0.000000 17 H 1.120627 0.000000 18 H 1.099586 1.767894 0.000000 19 C 4.648959 5.617985 4.976685 0.000000 20 H 4.787309 5.621780 5.320537 1.095755 0.000000 21 H 5.634729 6.634588 5.845927 1.095112 1.863212 22 O 3.887641 4.842848 4.028291 1.455085 2.079140 23 O 4.324493 5.354280 4.649999 1.455068 2.079137 21 22 23 21 H 0.000000 22 O 2.077721 0.000000 23 O 2.077701 2.332777 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 0.678794 -0.718410 -0.977910 2 6 0 -1.010041 -1.368785 0.273030 3 6 0 -1.009911 1.368763 0.273289 4 6 0 0.678802 0.718459 -0.977852 5 1 0 0.534458 -1.336293 -1.850778 6 1 0 0.534434 1.336440 -1.850635 7 6 0 -0.657471 -0.689705 1.457744 8 1 0 -0.363873 -1.266954 2.333358 9 6 0 -0.657335 0.689421 1.457844 10 1 0 -0.363389 1.266466 2.333476 11 1 0 -0.899695 2.442385 0.242528 12 1 0 -0.899936 -2.442413 0.242087 13 6 0 -2.074354 0.769052 -0.616651 14 1 0 -3.071373 1.117821 -0.242328 15 1 0 -1.992537 1.156820 -1.642338 16 6 0 -2.074382 -0.768802 -0.616859 17 1 0 -3.071449 -1.117636 -0.242725 18 1 0 -1.992474 -1.156292 -1.642642 19 6 0 2.396833 -0.000022 0.398048 20 1 0 2.165444 -0.000031 1.469093 21 1 0 3.457874 -0.000049 0.127010 22 8 0 1.771016 -1.166395 -0.206271 23 8 0 1.771097 1.166382 -0.206253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9128614 1.0564411 0.9807973 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.7157902828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.000005 -0.008850 -0.000003 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.556390328995E-02 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 1.0001 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 0.004338779 -0.016000280 0.008565149 2 6 -0.011760209 -0.014410884 -0.004397254 3 6 -0.011763231 0.014411396 -0.004404107 4 6 0.004332099 0.015996111 0.008568140 5 1 0.007242724 0.003819338 0.008190970 6 1 0.007243711 -0.003818838 0.008187211 7 6 0.006732128 0.018297614 -0.004767634 8 1 -0.004516242 -0.001753819 -0.001953706 9 6 0.006721414 -0.018299500 -0.004760401 10 1 -0.004505831 0.001753487 -0.001950845 11 1 -0.002254532 -0.002732739 -0.004257079 12 1 -0.002253278 0.002731930 -0.004257835 13 6 0.000625842 -0.003790767 0.003555134 14 1 -0.004025297 -0.000397592 -0.001441863 15 1 -0.000370076 -0.001096317 -0.002585135 16 6 0.000622273 0.003791203 0.003555369 17 1 -0.004025905 0.000397576 -0.001441889 18 1 -0.000370071 0.001096362 -0.002585547 19 6 0.004865132 0.000003837 -0.000851102 20 1 -0.000147976 0.000000496 0.001196774 21 1 -0.000279487 0.000000648 -0.000525473 22 8 0.001768932 -0.000932204 -0.000817944 23 8 0.001779101 0.000932943 -0.000820935 ------------------------------------------------------------------- Cartesian Forces: Max 0.018299500 RMS 0.006324481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021990619 RMS 0.003628362 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.30D-02 DEPred=-1.92D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 7.96D-01 DXNew= 8.4853D-01 2.3881D+00 Trust test= 1.20D+00 RLast= 7.96D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00633 0.01276 0.01480 0.01786 0.02161 Eigenvalues --- 0.02200 0.02368 0.03009 0.03413 0.03614 Eigenvalues --- 0.03865 0.04342 0.04427 0.04974 0.05064 Eigenvalues --- 0.05222 0.05740 0.06805 0.06897 0.07482 Eigenvalues --- 0.07698 0.08177 0.08654 0.08698 0.09171 Eigenvalues --- 0.10183 0.10593 0.10732 0.11368 0.11420 Eigenvalues --- 0.11735 0.12897 0.13028 0.15622 0.15754 Eigenvalues --- 0.16008 0.20076 0.21151 0.25491 0.29706 Eigenvalues --- 0.32114 0.32287 0.32902 0.33020 0.33024 Eigenvalues --- 0.33193 0.33382 0.33387 0.33673 0.33830 Eigenvalues --- 0.33927 0.34742 0.35398 0.36186 0.36215 Eigenvalues --- 0.36369 0.38436 0.49582 0.50164 0.53730 Eigenvalues --- 0.657371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.75537771D-03 EMin= 6.32796564D-03 Quartic linear search produced a step of 0.50236. Iteration 1 RMS(Cart)= 0.05314972 RMS(Int)= 0.00413114 Iteration 2 RMS(Cart)= 0.00319671 RMS(Int)= 0.00244766 Iteration 3 RMS(Cart)= 0.00000741 RMS(Int)= 0.00244765 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00244765 Iteration 1 RMS(Cart)= 0.00007380 RMS(Int)= 0.00000649 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000655 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.02199 0.00000 0.00000 0.00000 4.15740 R2 2.71529 -0.01318 0.02211 -0.04191 -0.01985 2.69544 R3 2.03925 -0.00328 -0.02273 -0.00140 -0.02412 2.01513 R4 2.66516 -0.00293 0.01570 -0.01040 0.00574 2.67090 R5 2.66512 -0.00909 -0.01802 -0.02206 -0.03971 2.62541 R6 2.04034 0.00308 -0.01333 0.01781 0.00448 2.04482 R7 2.85637 -0.00344 -0.00274 -0.00736 -0.00985 2.84652 R8 4.15740 -0.02199 0.00000 0.00000 0.00000 4.15740 R9 2.66511 -0.00908 -0.01802 -0.02205 -0.03971 2.62540 R10 2.04034 0.00308 -0.01333 0.01781 0.00448 2.04482 R11 2.85636 -0.00343 -0.00275 -0.00734 -0.00984 2.84651 R12 2.03923 -0.00327 -0.02274 -0.00138 -0.02412 2.01512 R13 2.66519 -0.00294 0.01570 -0.01041 0.00572 2.67091 R14 2.05808 -0.00117 0.00432 -0.00557 -0.00125 2.05683 R15 2.60617 0.01055 0.01457 0.02835 0.04369 2.64986 R16 2.05808 -0.00117 0.00432 -0.00557 -0.00124 2.05684 R17 2.11768 -0.00394 0.00471 -0.01682 -0.01212 2.10556 R18 2.07792 0.00282 -0.00151 0.01253 0.01102 2.08894 R19 2.90612 0.00279 -0.00571 0.02194 0.01687 2.92299 R20 2.11768 -0.00394 0.00471 -0.01682 -0.01212 2.10556 R21 2.07792 0.00282 -0.00151 0.01253 0.01102 2.08894 R22 2.07068 0.00115 -0.00280 0.00643 0.00363 2.07431 R23 2.06946 0.00041 -0.00425 0.00461 0.00036 2.06982 R24 2.74971 -0.00352 -0.00546 0.00077 -0.00578 2.74393 R25 2.74968 -0.00352 -0.00546 0.00079 -0.00576 2.74392 A1 1.87089 0.00265 -0.01072 0.00776 -0.00280 1.86809 A2 1.75991 -0.00642 -0.06488 -0.06537 -0.12512 1.63479 A3 1.76144 -0.00124 0.00768 -0.00818 -0.00044 1.76100 A4 2.18048 0.00274 0.05780 0.03433 0.08627 2.26675 A5 1.89401 0.00143 -0.00826 0.01065 0.00175 1.89576 A6 1.94364 -0.00051 0.00548 0.00471 0.00245 1.94609 A7 1.71469 -0.00161 0.00620 -0.01692 -0.00961 1.70507 A8 1.77152 -0.00008 -0.05363 -0.02241 -0.07641 1.69512 A9 1.65935 -0.00096 0.00460 -0.01144 -0.00796 1.65139 A10 2.06847 0.00016 0.00501 0.01844 0.01963 2.08809 A11 2.07084 0.00260 0.02516 0.00912 0.03370 2.10453 A12 2.03716 -0.00144 -0.00621 -0.00309 -0.01270 2.02446 A13 1.71467 -0.00161 0.00621 -0.01691 -0.00960 1.70508 A14 1.77151 -0.00008 -0.05362 -0.02241 -0.07640 1.69511 A15 1.65936 -0.00096 0.00461 -0.01144 -0.00795 1.65141 A16 2.06848 0.00016 0.00502 0.01843 0.01963 2.08811 A17 2.07083 0.00260 0.02515 0.00912 0.03368 2.10452 A18 2.03716 -0.00144 -0.00622 -0.00308 -0.01270 2.02445 A19 1.87089 0.00265 -0.01073 0.00776 -0.00280 1.86809 A20 2.18052 0.00274 0.05777 0.03433 0.08623 2.26675 A21 1.89402 0.00142 -0.00822 0.01063 0.00175 1.89577 A22 1.75991 -0.00642 -0.06488 -0.06537 -0.12511 1.63480 A23 1.76143 -0.00124 0.00768 -0.00817 -0.00044 1.76098 A24 1.94359 -0.00051 0.00549 0.00474 0.00249 1.94608 A25 2.08008 0.00196 0.04124 -0.00587 0.02662 2.10670 A26 2.07327 -0.00148 -0.01278 0.00271 -0.01031 2.06296 A27 2.12933 -0.00058 -0.02450 0.00129 -0.03041 2.09892 A28 2.07329 -0.00148 -0.01276 0.00269 -0.01031 2.06298 A29 2.08008 0.00196 0.04121 -0.00586 0.02660 2.10668 A30 2.12931 -0.00058 -0.02450 0.00130 -0.03040 2.09891 A31 1.88220 -0.00068 0.05620 -0.03079 0.02547 1.90767 A32 1.93573 0.00030 -0.03017 0.01127 -0.01986 1.91587 A33 1.97888 -0.00099 -0.01050 0.00069 -0.00978 1.96911 A34 1.84214 -0.00031 -0.00158 -0.00222 -0.00260 1.83954 A35 1.88731 0.00256 -0.00447 0.01975 0.01473 1.90204 A36 1.93106 -0.00075 -0.00405 0.00043 -0.00607 1.92500 A37 1.97888 -0.00099 -0.01050 0.00069 -0.00977 1.96911 A38 1.88220 -0.00068 0.05621 -0.03080 0.02547 1.90767 A39 1.93573 0.00030 -0.03017 0.01127 -0.01987 1.91586 A40 1.88731 0.00256 -0.00446 0.01975 0.01474 1.90205 A41 1.93106 -0.00075 -0.00405 0.00043 -0.00607 1.92500 A42 1.84215 -0.00031 -0.00159 -0.00222 -0.00261 1.83954 A43 2.03366 0.00001 0.00619 -0.00499 0.00119 2.03486 A44 1.89138 0.00059 -0.00558 0.00646 0.00153 1.89291 A45 1.89140 0.00059 -0.00557 0.00647 0.00154 1.89294 A46 1.89009 0.00000 0.00237 -0.00490 -0.00269 1.88740 A47 1.89009 0.00000 0.00233 -0.00487 -0.00271 1.88738 A48 1.85993 -0.00134 -0.00012 0.00244 0.00116 1.86110 A49 1.88146 -0.00079 0.00948 -0.01231 -0.00179 1.87967 A50 1.88145 -0.00078 0.00947 -0.01229 -0.00179 1.87966 D1 -0.98343 -0.00140 -0.01546 -0.00196 -0.01686 -1.00030 D2 -3.10311 -0.00102 -0.00585 -0.00941 -0.01459 -3.11770 D3 1.11008 0.00077 0.01229 0.00176 0.01426 1.12434 D4 2.99542 -0.00226 -0.03737 -0.00799 -0.04695 2.94847 D5 0.87574 -0.00188 -0.02775 -0.01544 -0.04467 0.83107 D6 -1.19425 -0.00010 -0.00961 -0.00427 -0.01583 -1.21008 D7 0.99706 0.00057 -0.02496 0.00901 -0.01608 0.98097 D8 -1.12262 0.00095 -0.01535 0.00156 -0.01381 -1.13643 D9 3.09057 0.00273 0.00279 0.01273 0.01504 3.10561 D10 0.00009 0.00000 -0.00002 -0.00001 -0.00002 0.00007 D11 -2.04441 0.00461 0.05722 0.06058 0.12346 -1.92095 D12 1.88905 0.00041 0.00008 -0.00117 -0.00104 1.88801 D13 2.04455 -0.00461 -0.05723 -0.06059 -0.12348 1.92107 D14 0.00005 0.00000 0.00001 0.00000 0.00000 0.00005 D15 -2.34967 -0.00420 -0.05713 -0.06176 -0.12449 -2.47417 D16 -1.88889 -0.00041 -0.00011 0.00115 0.00099 -1.88790 D17 2.34980 0.00420 0.05713 0.06174 0.12447 2.47427 D18 0.00007 0.00000 -0.00001 -0.00001 -0.00003 0.00005 D19 -1.86718 -0.00263 0.00390 -0.00577 -0.00112 -1.86830 D20 0.09573 0.00026 -0.00743 0.00293 -0.00382 0.09191 D21 2.56030 0.00529 0.07129 0.06970 0.13741 2.69771 D22 -1.97143 0.00171 0.09750 0.06288 0.16286 -1.80857 D23 1.13680 -0.00152 0.01430 0.00087 0.01389 1.15069 D24 -0.08755 0.00068 0.03936 0.03193 0.07244 -0.01511 D25 3.02068 -0.00256 -0.04383 -0.03008 -0.07653 2.94415 D26 2.55897 0.00312 0.08311 0.08381 0.16976 2.72873 D27 -0.61599 -0.00011 -0.00009 0.02180 0.02080 -0.59520 D28 -1.20075 0.00223 -0.01256 0.00318 -0.00950 -1.21025 D29 2.99334 0.00010 -0.03780 -0.00100 -0.03951 2.95384 D30 0.98425 0.00070 -0.05394 0.01328 -0.03999 0.94426 D31 0.58423 0.00036 0.00179 -0.02114 -0.01851 0.56572 D32 -1.50486 -0.00177 -0.02345 -0.02531 -0.04852 -1.55337 D33 2.76924 -0.00117 -0.03959 -0.01103 -0.04900 2.72023 D34 -3.04369 0.00318 0.04838 0.03578 0.08390 -2.95979 D35 1.15041 0.00105 0.02313 0.03161 0.05390 1.20430 D36 -0.85869 0.00165 0.00699 0.04589 0.05341 -0.80528 D37 0.98329 0.00140 0.01548 0.00197 0.01689 1.00018 D38 -2.99551 0.00226 0.03733 0.00800 0.04693 -2.94859 D39 -0.99720 -0.00056 0.02495 -0.00897 0.01611 -0.98109 D40 3.10297 0.00101 0.00588 0.00942 0.01463 3.11760 D41 -0.87583 0.00188 0.02774 0.01544 0.04466 -0.83117 D42 1.12248 -0.00094 0.01535 -0.00153 0.01385 1.13633 D43 -1.11022 -0.00077 -0.01226 -0.00175 -0.01422 -1.12444 D44 1.19416 0.00010 0.00959 0.00428 0.01581 1.20998 D45 -3.09071 -0.00273 -0.00280 -0.01269 -0.01500 -3.10571 D46 -1.13693 0.00152 -0.01426 -0.00083 -0.01381 -1.15074 D47 1.97116 -0.00171 -0.09743 -0.06279 -0.16270 1.80846 D48 -3.02079 0.00256 0.04386 0.03012 0.07659 -2.94420 D49 0.08730 -0.00067 -0.03932 -0.03184 -0.07230 0.01500 D50 0.61586 0.00012 0.00015 -0.02176 -0.02070 0.59516 D51 -2.55924 -0.00312 -0.08303 -0.08372 -0.16958 -2.72882 D52 -2.99346 -0.00010 0.03780 0.00100 0.03950 -2.95395 D53 -0.98437 -0.00070 0.05395 -0.01328 0.04000 -0.94437 D54 1.20064 -0.00223 0.01256 -0.00317 0.00950 1.21014 D55 1.50476 0.00177 0.02344 0.02530 0.04849 1.55325 D56 -2.76934 0.00117 0.03958 0.01103 0.04899 -2.72035 D57 -0.58433 -0.00036 -0.00180 0.02113 0.01849 -0.56584 D58 -1.15053 -0.00105 -0.02313 -0.03161 -0.05388 -1.20441 D59 0.85855 -0.00165 -0.00698 -0.04588 -0.05338 0.80517 D60 3.04356 -0.00318 -0.04836 -0.03578 -0.08388 2.95968 D61 -0.09585 -0.00026 0.00745 -0.00290 0.00386 -0.09199 D62 1.86706 0.00263 -0.00388 0.00579 0.00116 1.86822 D63 -2.56044 -0.00529 -0.07126 -0.06968 -0.13736 -2.69779 D64 0.00012 0.00000 -0.00004 -0.00003 -0.00007 0.00005 D65 -3.10697 0.00328 0.09086 0.06390 0.14698 -2.95999 D66 3.10736 -0.00328 -0.09098 -0.06401 -0.14720 2.96016 D67 0.00026 0.00000 -0.00007 -0.00008 -0.00015 0.00011 D68 0.00010 0.00000 0.00000 0.00000 -0.00001 0.00009 D69 2.08627 0.00028 0.06072 -0.02472 0.03611 2.12237 D70 -2.18741 0.00096 0.05398 -0.01590 0.03806 -2.14935 D71 -2.08607 -0.00028 -0.06072 0.02471 -0.03611 -2.12219 D72 0.00009 0.00000 0.00001 0.00000 0.00000 0.00010 D73 2.00960 0.00069 -0.00674 0.00882 0.00196 2.01156 D74 2.18761 -0.00096 -0.05399 0.01589 -0.03808 2.14953 D75 -2.00940 -0.00069 0.00674 -0.00883 -0.00197 -2.01137 D76 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D77 1.87995 0.00008 0.00200 0.00766 0.00926 1.88921 D78 -2.18229 0.00049 0.00760 0.00247 0.00997 -2.17232 D79 -0.15226 -0.00021 0.01141 -0.00437 0.00609 -0.14616 D80 -1.87989 -0.00008 -0.00200 -0.00766 -0.00927 -1.88916 D81 2.18234 -0.00049 -0.00758 -0.00250 -0.00998 2.17236 D82 0.15230 0.00021 -0.01141 0.00436 -0.00611 0.14619 Item Value Threshold Converged? Maximum Force 0.014631 0.000450 NO RMS Force 0.002639 0.000300 NO Maximum Displacement 0.261458 0.001800 NO RMS Displacement 0.052941 0.001200 NO Predicted change in Energy=-7.008091D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624762 0.713146 -0.967017 2 6 0 1.033994 1.357637 0.326490 3 6 0 1.033866 -1.357623 0.326745 4 6 0 -0.624785 -0.713220 -0.966939 5 1 0 -0.373458 1.396766 -1.745883 6 1 0 -0.373460 -1.396923 -1.745718 7 6 0 0.633397 0.701262 1.483582 8 1 0 0.170577 1.249832 2.301840 9 6 0 0.633302 -0.700985 1.483697 10 1 0 0.170313 -1.249351 2.301999 11 1 0 0.871224 -2.423257 0.232638 12 1 0 0.871448 2.423269 0.232196 13 6 0 2.107939 -0.773518 -0.553119 14 1 0 3.103686 -1.135860 -0.208634 15 1 0 1.996538 -1.157055 -1.583868 16 6 0 2.107966 0.773262 -0.553321 17 1 0 3.103759 1.135660 -0.209026 18 1 0 1.996482 1.156533 -1.584158 19 6 0 -2.378379 0.000049 0.363418 20 1 0 -2.182185 0.000093 1.443419 21 1 0 -3.429696 0.000058 0.056140 22 8 0 -1.736745 1.164461 -0.220390 23 8 0 -1.736818 -1.164432 -0.220319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.951772 2.715260 0.000000 4 C 1.426366 2.951771 2.200000 0.000000 5 H 1.066359 2.505430 3.723306 2.263174 0.000000 6 H 2.263166 3.723248 2.505438 1.066354 2.793689 7 C 2.754730 1.389305 2.395340 3.096584 3.453538 8 H 3.406761 2.158499 3.383059 3.895008 4.086762 9 C 3.096529 2.395331 1.389303 2.754732 3.980491 10 H 3.894869 3.383042 2.158489 3.406695 4.866515 11 H 3.676163 3.785560 1.082074 2.569291 4.478432 12 H 2.569295 1.082074 3.785560 3.676167 2.552704 13 C 3.138334 2.543402 1.506310 2.764536 3.505731 14 H 4.230284 3.284435 2.149410 3.828205 4.568135 15 H 3.278624 3.301459 2.148815 2.729272 3.487855 16 C 2.764519 1.506312 2.543399 3.138254 2.822840 17 H 3.828177 2.149413 3.284504 4.230228 3.810662 18 H 2.729172 2.148814 3.301388 3.278411 2.387569 19 C 2.313813 3.672696 3.672606 2.313805 3.227952 20 H 2.957061 3.665278 3.665152 2.957048 3.923498 21 H 3.069690 4.673397 4.673320 3.069688 3.812961 22 O 1.413379 2.830793 3.786364 2.306398 2.059040 23 O 2.306409 3.786453 2.830776 1.413383 3.278083 6 7 8 9 10 6 H 0.000000 7 C 3.980517 0.000000 8 H 4.866623 1.088429 0.000000 9 C 3.453552 1.402247 2.165447 0.000000 10 H 4.086745 2.165444 2.499184 1.088431 0.000000 11 H 2.552742 3.374024 4.273650 2.141956 2.480239 12 H 4.478372 2.141948 2.480241 3.374008 4.273618 13 C 2.822812 2.915030 3.999763 2.515638 3.483175 14 H 3.810686 3.512968 4.538407 3.025872 3.862750 15 H 2.387598 3.836762 4.921987 3.387678 4.294598 16 C 3.505566 2.515653 3.483179 2.915044 3.999789 17 H 4.567981 3.025939 3.862775 3.513080 4.538571 18 H 3.487530 3.387669 4.294603 3.836713 4.921930 19 C 3.227953 3.288960 3.437530 3.288874 3.437285 20 H 3.923485 2.901853 2.798968 2.901740 2.798663 21 H 3.812981 4.363256 4.423468 4.363179 4.423231 22 O 3.278088 2.955613 3.163354 3.464235 3.978166 23 O 2.059039 3.464391 3.978456 2.955659 3.163297 11 12 13 14 15 11 H 0.000000 12 H 4.846526 0.000000 13 C 2.206471 3.516401 0.000000 14 H 2.614574 4.224289 1.114215 0.000000 15 H 2.483806 4.169249 1.105420 1.765642 0.000000 16 C 3.516390 2.206476 1.546781 2.180600 2.191020 17 H 4.224354 2.614541 2.180601 2.271520 2.893556 18 H 4.169154 2.483841 2.191018 2.893619 2.313588 19 C 4.055790 4.055933 4.643866 5.627661 4.926531 20 H 4.081901 4.082097 4.794768 5.653327 5.288211 21 H 4.939790 4.939918 5.624501 6.636679 5.785547 22 O 4.458526 2.931229 4.318340 5.359234 4.602815 23 O 2.931159 4.458634 3.878881 4.840603 3.974578 16 17 18 19 20 16 C 0.000000 17 H 1.114214 0.000000 18 H 1.105419 1.765640 0.000000 19 C 4.643873 5.627711 4.926451 0.000000 20 H 4.794805 5.653431 5.288179 1.097677 0.000000 21 H 5.624499 6.636711 5.785449 1.095303 1.865698 22 O 3.878877 4.840603 3.974533 1.452026 2.079045 23 O 4.318323 5.359266 4.602659 1.452021 2.079060 21 22 23 21 H 0.000000 22 O 2.073255 0.000000 23 O 2.073235 2.328892 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 0.652569 -0.713166 -0.981949 2 6 0 -1.015864 -1.357642 0.299059 3 6 0 -1.015776 1.357619 0.299236 4 6 0 0.652571 0.713200 -0.981913 5 1 0 0.407142 -1.396811 -1.762664 6 1 0 0.407104 1.396877 -1.762581 7 6 0 -0.623994 -0.701227 1.459113 8 1 0 -0.167337 -1.249766 2.280847 9 6 0 -0.623919 0.701021 1.459188 10 1 0 -0.167108 1.249417 2.280934 11 1 0 -0.852445 2.423252 0.206323 12 1 0 -0.852599 -2.423274 0.206023 13 6 0 -2.083189 0.773473 -0.588668 14 1 0 -3.081506 1.135811 -0.251696 15 1 0 -1.964042 1.156981 -1.618561 16 6 0 -2.083194 -0.773308 -0.588824 17 1 0 -3.081544 -1.135709 -0.252021 18 1 0 -1.963952 -1.156607 -1.618783 19 6 0 2.396115 -0.000005 0.361622 20 1 0 2.191800 -0.000019 1.440116 21 1 0 3.449715 -0.000008 0.062263 22 8 0 1.758909 -1.164442 -0.226963 23 8 0 1.758949 1.164450 -0.226960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9278948 1.0661899 0.9866129 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.8326532385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000012 -0.008477 -0.000006 Ang= 0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332873931848E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008666773 -0.031434409 0.002941410 2 6 -0.000002192 -0.002641258 0.005895639 3 6 -0.000001576 0.002643006 0.005893203 4 6 -0.008665216 0.031434576 0.002937543 5 1 0.005734962 0.003167990 0.002548916 6 1 0.005734706 -0.003169834 0.002547575 7 6 0.000843608 0.010710027 -0.004959869 8 1 0.000011127 -0.000456538 -0.000924373 9 6 0.000837654 -0.010713099 -0.004955922 10 1 0.000014916 0.000456696 -0.000922431 11 1 -0.000397156 -0.003222272 -0.001375835 12 1 -0.000395447 0.003222510 -0.001376866 13 6 -0.000776298 0.002416501 -0.001936843 14 1 -0.003021213 -0.000112009 0.000740983 15 1 0.001423504 0.000251566 -0.001194806 16 6 -0.000777757 -0.002416525 -0.001934948 17 1 -0.003021143 0.000112188 0.000741411 18 1 0.001423565 -0.000251541 -0.001195426 19 6 0.002918149 0.000001163 -0.000008657 20 1 -0.000422102 -0.000000703 0.000447407 21 1 -0.000808300 0.000000968 -0.000140958 22 8 0.004004036 0.000135729 -0.001883953 23 8 0.004008947 -0.000134731 -0.001883199 ------------------------------------------------------------------- Cartesian Forces: Max 0.031434576 RMS 0.006288563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021463326 RMS 0.002502269 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.89D-03 DEPred=-7.01D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 6.42D-01 DXNew= 1.4270D+00 1.9259D+00 Trust test= 1.27D+00 RLast= 6.42D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00638 0.01243 0.01479 0.01571 0.02190 Eigenvalues --- 0.02197 0.02405 0.02489 0.03304 0.03647 Eigenvalues --- 0.03800 0.04123 0.04274 0.04726 0.05028 Eigenvalues --- 0.05252 0.05680 0.07145 0.07243 0.07630 Eigenvalues --- 0.07680 0.08216 0.08510 0.08589 0.08942 Eigenvalues --- 0.10183 0.10654 0.10842 0.11426 0.11594 Eigenvalues --- 0.11736 0.12877 0.13211 0.15231 0.15460 Eigenvalues --- 0.16014 0.20144 0.21167 0.25526 0.29707 Eigenvalues --- 0.32102 0.32902 0.32947 0.33020 0.33143 Eigenvalues --- 0.33193 0.33382 0.33423 0.33678 0.33825 Eigenvalues --- 0.33947 0.34990 0.35483 0.36140 0.36215 Eigenvalues --- 0.36257 0.38435 0.48081 0.49575 0.53712 Eigenvalues --- 0.639521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.86445493D-03 EMin= 6.38270364D-03 Quartic linear search produced a step of 0.54671. Iteration 1 RMS(Cart)= 0.03634543 RMS(Int)= 0.00243768 Iteration 2 RMS(Cart)= 0.00161117 RMS(Int)= 0.00175964 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00175964 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00175964 Iteration 1 RMS(Cart)= 0.00005113 RMS(Int)= 0.00000462 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000466 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.00257 0.00000 0.00000 0.00000 4.15740 R2 2.69544 -0.02146 -0.01085 -0.04714 -0.05769 2.63775 R3 2.01513 0.00152 -0.01319 0.00953 -0.00366 2.01147 R4 2.67090 -0.00374 0.00314 -0.00492 -0.00136 2.66954 R5 2.62541 -0.00637 -0.02171 -0.01772 -0.03923 2.58617 R6 2.04482 0.00335 0.00245 0.00935 0.01180 2.05662 R7 2.84652 -0.00051 -0.00538 0.00588 0.00070 2.84722 R8 4.15740 -0.00257 0.00000 0.00000 0.00000 4.15740 R9 2.62540 -0.00637 -0.02171 -0.01772 -0.03923 2.58617 R10 2.04482 0.00335 0.00245 0.00935 0.01180 2.05662 R11 2.84651 -0.00050 -0.00538 0.00588 0.00071 2.84722 R12 2.01512 0.00152 -0.01318 0.00954 -0.00365 2.01147 R13 2.67091 -0.00375 0.00313 -0.00492 -0.00138 2.66953 R14 2.05683 -0.00093 -0.00068 -0.00153 -0.00221 2.05462 R15 2.64986 0.00766 0.02389 0.01936 0.04368 2.69354 R16 2.05684 -0.00093 -0.00068 -0.00153 -0.00221 2.05463 R17 2.10556 -0.00243 -0.00662 -0.00471 -0.01134 2.09422 R18 2.08894 0.00088 0.00603 0.00064 0.00667 2.09561 R19 2.92299 -0.00309 0.00922 -0.01680 -0.00704 2.91595 R20 2.10556 -0.00243 -0.00662 -0.00471 -0.01134 2.09422 R21 2.08894 0.00088 0.00603 0.00064 0.00667 2.09561 R22 2.07431 0.00036 0.00199 0.00029 0.00228 2.07659 R23 2.06982 0.00082 0.00020 0.00336 0.00356 2.07338 R24 2.74393 -0.00269 -0.00316 0.00329 -0.00088 2.74305 R25 2.74392 -0.00268 -0.00315 0.00329 -0.00087 2.74305 A1 1.86809 0.00254 -0.00153 0.00722 0.00578 1.87386 A2 1.63479 -0.00379 -0.06840 -0.05373 -0.11759 1.51720 A3 1.76100 -0.00233 -0.00024 -0.00589 -0.00597 1.75503 A4 2.26675 0.00026 0.04717 0.01791 0.05874 2.32550 A5 1.89576 0.00272 0.00096 0.00948 0.00970 1.90546 A6 1.94609 -0.00104 0.00134 0.00629 0.00000 1.94609 A7 1.70507 -0.00191 -0.00526 -0.01270 -0.01703 1.68804 A8 1.69512 0.00161 -0.04177 0.00572 -0.03609 1.65903 A9 1.65139 -0.00075 -0.00435 -0.00617 -0.01095 1.64044 A10 2.08809 0.00034 0.01073 0.00637 0.01461 2.10271 A11 2.10453 0.00102 0.01842 0.00088 0.01856 2.12309 A12 2.02446 -0.00094 -0.00694 -0.00210 -0.01100 2.01346 A13 1.70508 -0.00191 -0.00525 -0.01270 -0.01702 1.68806 A14 1.69511 0.00161 -0.04177 0.00572 -0.03609 1.65903 A15 1.65141 -0.00075 -0.00435 -0.00617 -0.01095 1.64046 A16 2.08811 0.00034 0.01073 0.00636 0.01461 2.10271 A17 2.10452 0.00102 0.01841 0.00088 0.01855 2.12307 A18 2.02445 -0.00094 -0.00695 -0.00209 -0.01099 2.01346 A19 1.86809 0.00254 -0.00153 0.00722 0.00578 1.87387 A20 2.26675 0.00026 0.04714 0.01791 0.05872 2.32547 A21 1.89577 0.00272 0.00096 0.00948 0.00970 1.90547 A22 1.63480 -0.00379 -0.06840 -0.05373 -0.11760 1.51720 A23 1.76098 -0.00233 -0.00024 -0.00589 -0.00598 1.75501 A24 1.94608 -0.00104 0.00136 0.00629 0.00003 1.94611 A25 2.10670 0.00039 0.01455 0.00143 0.01190 2.11860 A26 2.06296 -0.00095 -0.00563 0.00166 -0.00403 2.05894 A27 2.09892 0.00046 -0.01663 -0.00162 -0.02169 2.07722 A28 2.06298 -0.00096 -0.00564 0.00165 -0.00404 2.05894 A29 2.10668 0.00039 0.01454 0.00144 0.01191 2.11859 A30 2.09891 0.00046 -0.01662 -0.00162 -0.02168 2.07723 A31 1.90767 -0.00196 0.01393 -0.01792 -0.00403 1.90364 A32 1.91587 0.00164 -0.01086 0.02411 0.01310 1.92897 A33 1.96911 0.00013 -0.00535 0.00429 -0.00101 1.96809 A34 1.83954 0.00001 -0.00142 -0.00145 -0.00274 1.83680 A35 1.90204 0.00175 0.00805 -0.00558 0.00231 1.90436 A36 1.92500 -0.00159 -0.00332 -0.00432 -0.00783 1.91716 A37 1.96911 0.00013 -0.00534 0.00429 -0.00101 1.96810 A38 1.90767 -0.00196 0.01393 -0.01792 -0.00403 1.90364 A39 1.91586 0.00164 -0.01086 0.02411 0.01310 1.92896 A40 1.90205 0.00175 0.00806 -0.00558 0.00231 1.90436 A41 1.92500 -0.00159 -0.00332 -0.00432 -0.00783 1.91716 A42 1.83954 0.00001 -0.00143 -0.00146 -0.00274 1.83680 A43 2.03486 -0.00034 0.00065 -0.00398 -0.00334 2.03151 A44 1.89291 0.00105 0.00084 0.00162 0.00314 1.89605 A45 1.89294 0.00105 0.00084 0.00160 0.00312 1.89606 A46 1.88740 0.00069 -0.00147 0.00257 0.00086 1.88826 A47 1.88738 0.00070 -0.00148 0.00258 0.00086 1.88824 A48 1.86110 -0.00352 0.00064 -0.00463 -0.00497 1.85613 A49 1.87967 -0.00100 -0.00098 -0.00649 -0.00638 1.87329 A50 1.87966 -0.00100 -0.00098 -0.00649 -0.00637 1.87329 D1 -1.00030 -0.00101 -0.00922 -0.00131 -0.01004 -1.01033 D2 -3.11770 -0.00131 -0.00798 -0.00634 -0.01392 -3.13161 D3 1.12434 -0.00046 0.00779 -0.00396 0.00391 1.12825 D4 2.94847 -0.00043 -0.02567 0.00208 -0.02467 2.92380 D5 0.83107 -0.00073 -0.02442 -0.00295 -0.02855 0.80252 D6 -1.21008 0.00012 -0.00865 -0.00058 -0.01072 -1.22080 D7 0.98097 0.00189 -0.00879 0.00914 0.00012 0.98109 D8 -1.13643 0.00159 -0.00755 0.00411 -0.00376 -1.14019 D9 3.10561 0.00244 0.00822 0.00649 0.01407 3.11968 D10 0.00007 0.00000 -0.00001 -0.00001 -0.00002 0.00004 D11 -1.92095 0.00278 0.06749 0.05925 0.13145 -1.78951 D12 1.88801 -0.00032 -0.00057 0.00066 0.00006 1.88807 D13 1.92107 -0.00278 -0.06751 -0.05927 -0.13147 1.78960 D14 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00005 D15 -2.47417 -0.00311 -0.06806 -0.05860 -0.13139 -2.60556 D16 -1.88790 0.00033 0.00054 -0.00068 -0.00011 -1.88801 D17 2.47427 0.00311 0.06805 0.05858 0.13136 2.60563 D18 0.00005 0.00000 -0.00001 -0.00001 -0.00003 0.00002 D19 -1.86830 -0.00234 -0.00061 -0.01327 -0.01314 -1.88145 D20 0.09191 0.00039 -0.00209 -0.00458 -0.00603 0.08588 D21 2.69771 0.00311 0.07512 0.04697 0.11838 2.81610 D22 -1.80857 -0.00081 0.08903 -0.00994 0.07964 -1.72893 D23 1.15069 -0.00144 0.00760 -0.00107 0.00553 1.15622 D24 -0.01511 0.00001 0.03960 -0.00928 0.03011 0.01500 D25 2.94415 -0.00061 -0.04184 -0.00041 -0.04400 2.90015 D26 2.72873 0.00102 0.09281 0.00509 0.09921 2.82794 D27 -0.59520 0.00039 0.01137 0.01396 0.02510 -0.57010 D28 -1.21025 0.00250 -0.00519 0.00612 0.00096 -1.20929 D29 2.95384 0.00157 -0.02160 0.02304 0.00152 2.95536 D30 0.94426 0.00175 -0.02186 0.02145 -0.00019 0.94407 D31 0.56572 -0.00001 -0.01012 -0.01250 -0.02249 0.54323 D32 -1.55337 -0.00094 -0.02652 0.00441 -0.02192 -1.57530 D33 2.72023 -0.00075 -0.02679 0.00282 -0.02363 2.69660 D34 -2.95979 0.00122 0.04587 0.00319 0.04849 -2.91129 D35 1.20430 0.00030 0.02947 0.02010 0.04906 1.25336 D36 -0.80528 0.00048 0.02920 0.01851 0.04735 -0.75793 D37 1.00018 0.00101 0.00924 0.00132 0.01007 1.01025 D38 -2.94859 0.00043 0.02566 -0.00206 0.02468 -2.92391 D39 -0.98109 -0.00188 0.00881 -0.00913 -0.00009 -0.98118 D40 3.11760 0.00130 0.00800 0.00634 0.01395 3.13154 D41 -0.83117 0.00072 0.02442 0.00296 0.02856 -0.80262 D42 1.13633 -0.00159 0.00757 -0.00411 0.00379 1.14011 D43 -1.12444 0.00046 -0.00777 0.00398 -0.00388 -1.12832 D44 1.20998 -0.00012 0.00865 0.00059 0.01073 1.22071 D45 -3.10571 -0.00244 -0.00820 -0.00647 -0.01403 -3.11975 D46 -1.15074 0.00144 -0.00755 0.00108 -0.00548 -1.15621 D47 1.80846 0.00081 -0.08895 0.00998 -0.07952 1.72894 D48 -2.94420 0.00061 0.04187 0.00043 0.04405 -2.90015 D49 0.01500 -0.00001 -0.03953 0.00932 -0.03000 -0.01500 D50 0.59516 -0.00039 -0.01132 -0.01395 -0.02503 0.57013 D51 -2.72882 -0.00102 -0.09271 -0.00506 -0.09908 -2.82790 D52 -2.95395 -0.00157 0.02160 -0.02303 -0.00151 -2.95547 D53 -0.94437 -0.00175 0.02187 -0.02144 0.00020 -0.94417 D54 1.21014 -0.00250 0.00520 -0.00611 -0.00094 1.20920 D55 1.55325 0.00094 0.02651 -0.00440 0.02192 1.57517 D56 -2.72035 0.00075 0.02678 -0.00281 0.02363 -2.69672 D57 -0.56584 0.00001 0.01011 0.01251 0.02249 -0.54335 D58 -1.20441 -0.00030 -0.02946 -0.02010 -0.04905 -1.25347 D59 0.80517 -0.00048 -0.02918 -0.01851 -0.04733 0.75783 D60 2.95968 -0.00122 -0.04586 -0.00318 -0.04848 2.91120 D61 -0.09199 -0.00039 0.00211 0.00460 0.00607 -0.08592 D62 1.86822 0.00234 0.00063 0.01329 0.01319 1.88141 D63 -2.69779 -0.00311 -0.07509 -0.04696 -0.11834 -2.81613 D64 0.00005 0.00000 -0.00004 -0.00001 -0.00005 0.00000 D65 -2.95999 0.00063 0.08036 -0.00919 0.06861 -2.89138 D66 2.96016 -0.00063 -0.08048 0.00915 -0.06877 2.89139 D67 0.00011 0.00000 -0.00008 -0.00003 -0.00011 0.00000 D68 0.00009 0.00000 0.00000 -0.00001 -0.00002 0.00008 D69 2.12237 -0.00117 0.01974 -0.02389 -0.00418 2.11820 D70 -2.14935 -0.00105 0.02081 -0.03122 -0.01048 -2.15983 D71 -2.12219 0.00117 -0.01974 0.02387 0.00415 -2.11803 D72 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D73 2.01156 0.00012 0.00107 -0.00734 -0.00631 2.00525 D74 2.14953 0.00105 -0.02082 0.03120 0.01045 2.15998 D75 -2.01137 -0.00012 -0.00108 0.00732 0.00629 -2.00508 D76 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D77 1.88921 -0.00024 0.00506 0.00852 0.01317 1.90238 D78 -2.17232 0.00050 0.00545 0.00635 0.01167 -2.16065 D79 -0.14616 -0.00015 0.00333 0.00825 0.01056 -0.13560 D80 -1.88916 0.00024 -0.00507 -0.00854 -0.01320 -1.90236 D81 2.17236 -0.00050 -0.00546 -0.00637 -0.01169 2.16067 D82 0.14619 0.00014 -0.00334 -0.00826 -0.01058 0.13561 Item Value Threshold Converged? Maximum Force 0.021633 0.000450 NO RMS Force 0.002501 0.000300 NO Maximum Displacement 0.174092 0.001800 NO RMS Displacement 0.036424 0.001200 NO Predicted change in Energy=-3.598888D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619575 0.697878 -0.951738 2 6 0 1.042519 1.354512 0.331335 3 6 0 1.042400 -1.354507 0.331582 4 6 0 -0.619606 -0.697958 -0.951648 5 1 0 -0.290215 1.427032 -1.653774 6 1 0 -0.290237 -1.427195 -1.653593 7 6 0 0.630650 0.712806 1.467772 8 1 0 0.095467 1.240282 2.253571 9 6 0 0.630586 -0.712554 1.467899 10 1 0 0.095355 -1.239845 2.253793 11 1 0 0.852078 -2.417756 0.198493 12 1 0 0.852292 2.417755 0.198061 13 6 0 2.103746 -0.771655 -0.565038 14 1 0 3.097037 -1.134473 -0.233560 15 1 0 1.986828 -1.148245 -1.601510 16 6 0 2.103775 0.771399 -0.565223 17 1 0 3.097107 1.134263 -0.233921 18 1 0 1.986786 1.147743 -1.601777 19 6 0 -2.370241 0.000073 0.379654 20 1 0 -2.183401 0.000132 1.462537 21 1 0 -3.421656 0.000071 0.066058 22 8 0 -1.723715 1.161943 -0.202661 23 8 0 -1.723776 -1.161892 -0.202542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.936214 2.709019 0.000000 4 C 1.395836 2.936212 2.200000 0.000000 5 H 1.064424 2.392090 3.668032 2.262093 0.000000 6 H 2.262078 3.667979 2.392096 1.064423 2.854227 7 C 2.723475 1.368544 2.394630 3.067082 3.331990 8 H 3.328588 2.145915 3.365064 3.813337 3.930772 9 C 3.067061 2.394625 1.368544 2.723491 3.894938 10 H 3.813309 3.365064 2.145912 3.328613 4.746575 11 H 3.632626 3.779408 1.088317 2.538973 4.417932 12 H 2.538978 1.088317 3.779409 3.632628 2.390847 13 C 3.118580 2.539739 1.506685 2.751644 3.427918 14 H 4.205531 3.276461 2.142273 3.810463 4.477923 15 H 3.259403 3.300212 2.161326 2.723706 3.437980 16 C 2.751623 1.506685 2.539734 3.118515 2.710347 17 H 3.810435 2.142278 3.276521 4.205487 3.684514 18 H 2.723609 2.161323 3.300151 3.259227 2.294655 19 C 2.307459 3.672025 3.671964 2.307452 3.239992 20 H 2.959921 3.677027 3.676942 2.959912 3.915558 21 H 3.061782 4.672659 4.672600 3.061774 3.847073 22 O 1.412657 2.823878 3.777477 2.288946 2.056921 23 O 2.288952 3.777526 2.823849 1.412653 3.296013 6 7 8 9 10 6 H 0.000000 7 C 3.894940 0.000000 8 H 4.746592 1.087259 0.000000 9 C 3.332017 1.425360 2.171912 0.000000 10 H 3.930833 2.171915 2.480127 1.087261 0.000000 11 H 2.390882 3.385339 4.263455 2.137327 2.486838 12 H 4.417877 2.137322 2.486835 3.385333 4.263453 13 C 2.710321 2.916497 4.003203 2.511280 3.492656 14 H 3.684536 3.519949 4.564505 3.025948 3.899760 15 H 2.294678 3.837085 4.913650 3.383857 4.295279 16 C 3.427777 2.511294 3.492671 2.916503 4.003211 17 H 4.477793 3.026020 3.899834 3.520036 4.564606 18 H 3.437706 3.383845 4.295272 3.837043 4.913605 19 C 3.240001 3.270678 3.336075 3.270638 3.336009 20 H 3.915559 2.902898 2.712369 2.902839 2.712261 21 H 3.847087 4.346720 4.323597 4.346683 4.323534 22 O 3.296013 2.921490 3.057554 3.441982 3.887386 23 O 2.056933 3.442058 3.887490 2.921523 3.057596 11 12 13 14 15 11 H 0.000000 12 H 4.835512 0.000000 13 C 2.204382 3.510099 0.000000 14 H 2.621703 4.224157 1.108215 0.000000 15 H 2.477766 4.152347 1.108948 1.761829 0.000000 16 C 3.510088 2.204382 1.543054 2.174608 2.184628 17 H 4.224213 2.621670 2.174609 2.268736 2.883203 18 H 4.152267 2.477787 2.184628 2.883260 2.295988 19 C 4.032624 4.032726 4.637302 5.617326 4.922163 20 H 4.081437 4.081573 4.804826 5.661016 5.300751 21 H 4.912050 4.912155 5.614617 6.623468 5.775042 22 O 4.428305 2.893693 4.303438 5.339863 4.589322 23 O 2.893622 4.428373 3.864404 4.820991 3.965587 16 17 18 19 20 16 C 0.000000 17 H 1.108215 0.000000 18 H 1.108948 1.761824 0.000000 19 C 4.637299 5.617361 4.922083 0.000000 20 H 4.804846 5.661095 5.300708 1.098884 0.000000 21 H 5.614610 6.623493 5.774953 1.097186 1.866395 22 O 3.864409 4.821003 3.965545 1.451560 2.081827 23 O 4.303406 5.339872 4.589178 1.451562 2.081836 21 22 23 21 H 0.000000 22 O 2.074888 0.000000 23 O 2.074874 2.323836 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 0.634174 -0.697921 -0.980740 2 6 0 -1.015546 -1.354517 0.318223 3 6 0 -1.015495 1.354503 0.318300 4 6 0 0.634170 0.697915 -0.980738 5 1 0 0.298129 -1.427128 -1.679545 6 1 0 0.298079 1.427099 -1.679544 7 6 0 -0.592835 -0.712729 1.450627 8 1 0 -0.050143 -1.240142 2.231301 9 6 0 -0.592807 0.712631 1.450664 10 1 0 -0.050093 1.239985 2.231366 11 1 0 -0.826483 2.417748 0.183329 12 1 0 -0.826576 -2.417764 0.183202 13 6 0 -2.085359 0.771567 -0.568084 14 1 0 -3.075441 1.134381 -0.227138 15 1 0 -1.978376 1.148095 -1.605651 16 6 0 -2.085349 -0.771487 -0.568172 17 1 0 -3.075456 -1.134355 -0.227356 18 1 0 -1.978277 -1.147893 -1.605775 19 6 0 2.397485 0.000011 0.333792 20 1 0 2.221018 0.000016 1.418414 21 1 0 3.445851 0.000021 0.010148 22 8 0 1.745446 -1.161912 -0.242235 23 8 0 1.745448 1.161924 -0.242262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9485018 1.0775949 0.9931426 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0751081744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000016 -0.006774 -0.000005 Ang= 0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732056067744E-02 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015604136 -0.021368944 -0.005946977 2 6 0.011529036 0.008829223 0.005597360 3 6 0.011530129 -0.008828590 0.005599243 4 6 -0.015597998 0.021369775 -0.005953143 5 1 0.003404368 0.002279521 -0.000404146 6 1 0.003402989 -0.002281236 -0.000403424 7 6 -0.002963450 0.000166926 0.000922063 8 1 0.001567352 0.000186520 0.000675138 9 6 -0.002965510 -0.000168704 0.000923791 10 1 0.001567241 -0.000185539 0.000674597 11 1 0.001159074 -0.001593462 0.000577830 12 1 0.001159827 0.001593561 0.000577255 13 6 -0.001708166 0.001360210 -0.003224480 14 1 -0.000175205 -0.001167763 0.001639592 15 1 0.000861863 -0.000155583 0.000751429 16 6 -0.001707333 -0.001360013 -0.003223634 17 1 -0.000175226 0.001167866 0.001639745 18 1 0.000861991 0.000155840 0.000751182 19 6 0.000505732 -0.000000567 0.000251462 20 1 -0.000345075 -0.000000420 -0.000268437 21 1 -0.000045695 0.000000968 0.000021448 22 8 0.001868624 0.001582071 -0.000589726 23 8 0.001869568 -0.001581661 -0.000588168 ------------------------------------------------------------------- Cartesian Forces: Max 0.021369775 RMS 0.005486802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013789601 RMS 0.001993961 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.99D-03 DEPred=-3.60D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.68D-01 DXNew= 2.4000D+00 1.4049D+00 Trust test= 1.11D+00 RLast= 4.68D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00639 0.01214 0.01476 0.01842 0.02175 Eigenvalues --- 0.02201 0.02352 0.02443 0.03243 0.03499 Eigenvalues --- 0.03640 0.04186 0.04254 0.04493 0.05024 Eigenvalues --- 0.05180 0.05508 0.07273 0.07436 0.07693 Eigenvalues --- 0.07726 0.08230 0.08511 0.08539 0.08756 Eigenvalues --- 0.10190 0.10829 0.11014 0.11395 0.11514 Eigenvalues --- 0.11721 0.12985 0.13220 0.14841 0.15271 Eigenvalues --- 0.15945 0.20208 0.21072 0.25478 0.29720 Eigenvalues --- 0.32241 0.32440 0.32902 0.33020 0.33068 Eigenvalues --- 0.33193 0.33382 0.33392 0.33786 0.33903 Eigenvalues --- 0.34051 0.34560 0.35579 0.36215 0.36252 Eigenvalues --- 0.37547 0.38427 0.44568 0.49588 0.53775 Eigenvalues --- 0.608131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.34588039D-03 EMin= 6.38666500D-03 Quartic linear search produced a step of 0.19394. Iteration 1 RMS(Cart)= 0.01169217 RMS(Int)= 0.00035101 Iteration 2 RMS(Cart)= 0.00018800 RMS(Int)= 0.00029696 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00029696 Iteration 1 RMS(Cart)= 0.00000795 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.01379 0.00000 0.00000 0.00000 4.15740 R2 2.63775 -0.01037 -0.01119 -0.01805 -0.02912 2.60863 R3 2.01147 0.00288 -0.00071 0.00987 0.00916 2.02063 R4 2.66954 -0.00114 -0.00026 -0.00157 -0.00175 2.66779 R5 2.58617 0.00298 -0.00761 0.00986 0.00225 2.58842 R6 2.05662 0.00128 0.00229 0.00334 0.00563 2.06225 R7 2.84722 0.00022 0.00014 0.00161 0.00180 2.84902 R8 4.15740 0.01379 0.00000 0.00000 0.00000 4.15740 R9 2.58617 0.00298 -0.00761 0.00986 0.00225 2.58842 R10 2.05662 0.00128 0.00229 0.00334 0.00563 2.06225 R11 2.84722 0.00022 0.00014 0.00161 0.00180 2.84903 R12 2.01147 0.00288 -0.00071 0.00987 0.00916 2.02063 R13 2.66953 -0.00114 -0.00027 -0.00157 -0.00175 2.66778 R14 2.05462 -0.00019 -0.00043 -0.00021 -0.00064 2.05398 R15 2.69354 0.00299 0.00847 0.00604 0.01451 2.70805 R16 2.05463 -0.00019 -0.00043 -0.00021 -0.00064 2.05398 R17 2.09422 0.00072 -0.00220 0.00354 0.00134 2.09556 R18 2.09561 -0.00074 0.00129 -0.00274 -0.00145 2.09416 R19 2.91595 0.00111 -0.00137 0.00627 0.00505 2.92100 R20 2.09422 0.00072 -0.00220 0.00354 0.00134 2.09556 R21 2.09561 -0.00074 0.00129 -0.00274 -0.00145 2.09416 R22 2.07659 -0.00032 0.00044 -0.00112 -0.00068 2.07591 R23 2.07338 0.00004 0.00069 0.00005 0.00074 2.07412 R24 2.74305 -0.00042 -0.00017 0.00338 0.00299 2.74604 R25 2.74305 -0.00042 -0.00017 0.00338 0.00300 2.74605 A1 1.87386 0.00094 0.00112 0.00608 0.00722 1.88108 A2 1.51720 -0.00142 -0.02281 -0.02516 -0.04725 1.46994 A3 1.75503 -0.00108 -0.00116 -0.00194 -0.00311 1.75192 A4 2.32550 -0.00041 0.01139 0.00210 0.01214 2.33764 A5 1.90546 0.00164 0.00188 0.00545 0.00718 1.91265 A6 1.94609 -0.00063 0.00000 0.00325 0.00174 1.94783 A7 1.68804 -0.00081 -0.00330 -0.00476 -0.00797 1.68007 A8 1.65903 0.00147 -0.00700 0.02035 0.01337 1.67240 A9 1.64044 -0.00029 -0.00212 -0.00208 -0.00431 1.63613 A10 2.10271 0.00052 0.00283 0.00361 0.00622 2.10893 A11 2.12309 -0.00059 0.00360 -0.00745 -0.00397 2.11912 A12 2.01346 -0.00002 -0.00213 -0.00022 -0.00247 2.01099 A13 1.68806 -0.00081 -0.00330 -0.00476 -0.00797 1.68008 A14 1.65903 0.00147 -0.00700 0.02035 0.01337 1.67240 A15 1.64046 -0.00029 -0.00212 -0.00209 -0.00431 1.63615 A16 2.10271 0.00052 0.00283 0.00360 0.00622 2.10893 A17 2.12307 -0.00059 0.00360 -0.00744 -0.00397 2.11910 A18 2.01346 -0.00002 -0.00213 -0.00022 -0.00246 2.01100 A19 1.87387 0.00094 0.00112 0.00608 0.00722 1.88109 A20 2.32547 -0.00041 0.01139 0.00212 0.01215 2.33762 A21 1.90547 0.00164 0.00188 0.00545 0.00718 1.91265 A22 1.51720 -0.00142 -0.02281 -0.02517 -0.04726 1.46995 A23 1.75501 -0.00108 -0.00116 -0.00194 -0.00312 1.75189 A24 1.94611 -0.00063 0.00001 0.00324 0.00174 1.94785 A25 2.11860 0.00014 0.00231 0.00281 0.00480 2.12340 A26 2.05894 -0.00009 -0.00078 0.00326 0.00251 2.06145 A27 2.07722 0.00016 -0.00421 0.00122 -0.00330 2.07393 A28 2.05894 -0.00010 -0.00078 0.00326 0.00251 2.06145 A29 2.11859 0.00014 0.00231 0.00282 0.00481 2.12340 A30 2.07723 0.00016 -0.00421 0.00122 -0.00329 2.07393 A31 1.90364 -0.00188 -0.00078 -0.01970 -0.02047 1.88316 A32 1.92897 0.00039 0.00254 0.00518 0.00765 1.93662 A33 1.96809 0.00077 -0.00020 0.00432 0.00412 1.97222 A34 1.83680 0.00015 -0.00053 -0.00048 -0.00099 1.83581 A35 1.90436 0.00085 0.00045 0.00328 0.00367 1.90803 A36 1.91716 -0.00034 -0.00152 0.00680 0.00520 1.92236 A37 1.96810 0.00077 -0.00020 0.00432 0.00412 1.97222 A38 1.90364 -0.00188 -0.00078 -0.01970 -0.02047 1.88317 A39 1.92896 0.00039 0.00254 0.00518 0.00765 1.93661 A40 1.90436 0.00085 0.00045 0.00328 0.00367 1.90803 A41 1.91716 -0.00034 -0.00152 0.00680 0.00520 1.92236 A42 1.83680 0.00015 -0.00053 -0.00048 -0.00099 1.83580 A43 2.03151 -0.00018 -0.00065 -0.00199 -0.00264 2.02887 A44 1.89605 0.00038 0.00061 0.00036 0.00109 1.89714 A45 1.89606 0.00038 0.00061 0.00035 0.00108 1.89714 A46 1.88826 0.00030 0.00017 -0.00011 0.00003 1.88830 A47 1.88824 0.00030 0.00017 -0.00009 0.00004 1.88829 A48 1.85613 -0.00132 -0.00096 0.00183 0.00066 1.85678 A49 1.87329 -0.00098 -0.00124 -0.00565 -0.00668 1.86661 A50 1.87329 -0.00098 -0.00124 -0.00564 -0.00667 1.86661 D1 -1.01033 -0.00015 -0.00195 0.00352 0.00162 -1.00871 D2 -3.13161 -0.00082 -0.00270 -0.00325 -0.00587 -3.13748 D3 1.12825 -0.00093 0.00076 -0.00520 -0.00440 1.12385 D4 2.92380 0.00062 -0.00478 0.00957 0.00457 2.92837 D5 0.80252 -0.00005 -0.00554 0.00280 -0.00292 0.79960 D6 -1.22080 -0.00017 -0.00208 0.00084 -0.00145 -1.22225 D7 0.98109 0.00153 0.00002 0.01080 0.01071 0.99180 D8 -1.14019 0.00086 -0.00073 0.00403 0.00322 -1.13697 D9 3.11968 0.00074 0.00273 0.00207 0.00469 3.12437 D10 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00004 D11 -1.78951 0.00133 0.02549 0.02963 0.05590 -1.73361 D12 1.88807 -0.00007 0.00001 0.00303 0.00306 1.89113 D13 1.78960 -0.00133 -0.02550 -0.02964 -0.05591 1.73368 D14 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D15 -2.60556 -0.00140 -0.02548 -0.02660 -0.05285 -2.65840 D16 -1.88801 0.00007 -0.00002 -0.00304 -0.00308 -1.89108 D17 2.60563 0.00140 0.02548 0.02659 0.05283 2.65845 D18 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D19 -1.88145 -0.00105 -0.00255 -0.01336 -0.01579 -1.89724 D20 0.08588 0.00008 -0.00117 -0.00558 -0.00666 0.07922 D21 2.81610 0.00105 0.02296 0.01426 0.03663 2.85273 D22 -1.72893 -0.00149 0.01545 -0.03790 -0.02246 -1.75138 D23 1.15622 -0.00057 0.00107 -0.00540 -0.00443 1.15179 D24 0.01500 -0.00014 0.00584 -0.01599 -0.01021 0.00479 D25 2.90015 0.00077 -0.00853 0.01651 0.00781 2.90797 D26 2.82794 -0.00049 0.01924 -0.03074 -0.01142 2.81652 D27 -0.57010 0.00042 0.00487 0.00175 0.00661 -0.56349 D28 -1.20929 0.00109 0.00019 0.00676 0.00693 -1.20237 D29 2.95536 0.00082 0.00030 0.01358 0.01387 2.96923 D30 0.94407 0.00150 -0.00004 0.02263 0.02263 0.96670 D31 0.54323 -0.00017 -0.00436 -0.00160 -0.00598 0.53726 D32 -1.57530 -0.00044 -0.00425 0.00522 0.00097 -1.57433 D33 2.69660 0.00024 -0.00458 0.01427 0.00973 2.70633 D34 -2.91129 -0.00040 0.00940 -0.01488 -0.00555 -2.91684 D35 1.25336 -0.00067 0.00951 -0.00806 0.00139 1.25476 D36 -0.75793 0.00001 0.00918 0.00099 0.01016 -0.74777 D37 1.01025 0.00015 0.00195 -0.00351 -0.00161 1.00864 D38 -2.92391 -0.00062 0.00479 -0.00954 -0.00455 -2.92846 D39 -0.98118 -0.00153 -0.00002 -0.01078 -0.01069 -0.99187 D40 3.13154 0.00082 0.00270 0.00325 0.00587 3.13742 D41 -0.80262 0.00005 0.00554 -0.00278 0.00293 -0.79968 D42 1.14011 -0.00086 0.00073 -0.00402 -0.00321 1.13690 D43 -1.12832 0.00093 -0.00075 0.00521 0.00441 -1.12391 D44 1.22071 0.00017 0.00208 -0.00082 0.00147 1.22217 D45 -3.11975 -0.00074 -0.00272 -0.00206 -0.00468 -3.12442 D46 -1.15621 0.00057 -0.00106 0.00539 0.00444 -1.15177 D47 1.72894 0.00149 -0.01542 0.03789 0.02248 1.75142 D48 -2.90015 -0.00077 0.00854 -0.01650 -0.00780 -2.90795 D49 -0.01500 0.00014 -0.00582 0.01599 0.01023 -0.00476 D50 0.57013 -0.00042 -0.00485 -0.00177 -0.00661 0.56352 D51 -2.82790 0.00049 -0.01922 0.03073 0.01143 -2.81647 D52 -2.95547 -0.00082 -0.00029 -0.01357 -0.01385 -2.96932 D53 -0.94417 -0.00150 0.00004 -0.02262 -0.02262 -0.96678 D54 1.20920 -0.00109 -0.00018 -0.00675 -0.00691 1.20229 D55 1.57517 0.00044 0.00425 -0.00520 -0.00095 1.57422 D56 -2.69672 -0.00024 0.00458 -0.01425 -0.00971 -2.70643 D57 -0.54335 0.00017 0.00436 0.00162 0.00599 -0.53736 D58 -1.25347 0.00067 -0.00951 0.00807 -0.00138 -1.25485 D59 0.75783 -0.00001 -0.00918 -0.00099 -0.01015 0.74769 D60 2.91120 0.00040 -0.00940 0.01488 0.00556 2.91676 D61 -0.08592 -0.00008 0.00118 0.00559 0.00667 -0.07924 D62 1.88141 0.00105 0.00256 0.01337 0.01581 1.89722 D63 -2.81613 -0.00105 -0.02295 -0.01426 -0.03662 -2.85276 D64 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 D65 -2.89138 -0.00089 0.01331 -0.03193 -0.01871 -2.91010 D66 2.89139 0.00089 -0.01334 0.03194 0.01869 2.91008 D67 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 D68 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00006 D69 2.11820 -0.00128 -0.00081 -0.01987 -0.02071 2.09748 D70 -2.15983 -0.00081 -0.00203 -0.01489 -0.01695 -2.17678 D71 -2.11803 0.00128 0.00081 0.01985 0.02069 -2.09735 D72 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D73 2.00525 0.00047 -0.00122 0.00497 0.00375 2.00900 D74 2.15998 0.00081 0.00203 0.01487 0.01693 2.17691 D75 -2.00508 -0.00047 0.00122 -0.00500 -0.00377 -2.00885 D76 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D77 1.90238 0.00001 0.00255 0.01048 0.01296 1.91535 D78 -2.16065 0.00025 0.00226 0.00817 0.01041 -2.15023 D79 -0.13560 0.00007 0.00205 0.00893 0.01082 -0.12478 D80 -1.90236 -0.00001 -0.00256 -0.01049 -0.01298 -1.91534 D81 2.16067 -0.00025 -0.00227 -0.00818 -0.01043 2.15024 D82 0.13561 -0.00007 -0.00205 -0.00894 -0.01082 0.12479 Item Value Threshold Converged? Maximum Force 0.009433 0.000450 NO RMS Force 0.001233 0.000300 NO Maximum Displacement 0.052093 0.001800 NO RMS Displacement 0.011741 0.001200 NO Predicted change in Energy=-8.372922D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625027 0.690170 -0.947587 2 6 0 1.039142 1.361941 0.324915 3 6 0 1.039030 -1.361941 0.325163 4 6 0 -0.625058 -0.690257 -0.947493 5 1 0 -0.262648 1.432046 -1.627030 6 1 0 -0.262678 -1.432228 -1.626833 7 6 0 0.628305 0.716640 1.461124 8 1 0 0.107704 1.240817 2.258375 9 6 0 0.628246 -0.716399 1.461255 10 1 0 0.107618 -1.240392 2.258611 11 1 0 0.856659 -2.429554 0.191495 12 1 0 0.856867 2.429549 0.191062 13 6 0 2.095345 -0.772987 -0.575009 14 1 0 3.082432 -1.139882 -0.227508 15 1 0 1.991807 -1.154728 -1.610200 16 6 0 2.095376 0.772737 -0.575186 17 1 0 3.082504 1.139673 -0.227843 18 1 0 1.991783 1.154243 -1.610459 19 6 0 -2.376580 0.000080 0.377761 20 1 0 -2.201856 0.000144 1.462303 21 1 0 -3.425672 0.000079 0.055142 22 8 0 -1.724521 1.163500 -0.199214 23 8 0 -1.724574 -1.163444 -0.199072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.932599 2.723882 0.000000 4 C 1.380427 2.932593 2.200000 0.000000 5 H 1.069271 2.347267 3.648532 2.257716 0.000000 6 H 2.257708 3.648485 2.347270 1.069272 2.864274 7 C 2.715407 1.369734 2.404080 3.058057 3.292764 8 H 3.334412 2.149539 3.373281 3.813604 3.907698 9 C 3.058047 2.404080 1.369734 2.715422 3.866136 10 H 3.813600 3.373285 2.149540 3.334451 4.730457 11 H 3.636699 3.798229 1.091295 2.553024 4.412691 12 H 2.553033 1.091296 3.798231 3.636702 2.356647 13 C 3.111281 2.546242 1.507639 2.747031 3.395445 14 H 4.196768 3.277091 2.128438 3.803423 4.445564 15 H 3.269637 3.314493 2.167107 2.739142 3.431363 16 C 2.747016 1.507639 2.546241 3.111226 2.664834 17 H 3.803403 2.128444 3.277144 4.196731 3.637753 18 H 2.739062 2.167103 3.314446 3.269490 2.271543 19 C 2.302327 3.677583 3.677534 2.302324 3.246294 20 H 2.961434 3.694890 3.694822 2.961429 3.918526 21 H 3.053736 4.675683 4.675637 3.053732 3.858102 22 O 1.411733 2.819915 3.780217 2.281482 2.061030 23 O 2.281483 3.780247 2.819882 1.411728 3.303462 6 7 8 9 10 6 H 0.000000 7 C 3.866130 0.000000 8 H 4.730455 1.086921 0.000000 9 C 3.292787 1.433039 2.176479 0.000000 10 H 3.907761 2.176482 2.481209 1.086922 0.000000 11 H 2.356670 3.400388 4.278382 2.144612 2.499627 12 H 4.412646 2.144610 2.499622 3.400389 4.278387 13 C 2.664809 2.918395 4.004272 2.510368 3.492696 14 H 3.637766 3.510112 4.549324 3.009034 3.878196 15 H 2.271561 3.846321 4.924871 3.388992 4.304091 16 C 3.395328 2.510379 3.492708 2.918404 4.004281 17 H 4.445458 3.009096 3.878266 3.510190 4.549407 18 H 3.431137 3.388980 4.304082 3.846291 4.924840 19 C 3.246304 3.273601 3.353774 3.273573 3.353745 20 H 3.918528 2.919448 2.739903 2.919403 2.739837 21 H 3.858118 4.350285 4.344930 4.350259 4.344903 22 O 3.303466 2.914137 3.066394 3.438996 3.895681 23 O 2.061040 3.439042 3.895737 2.914155 3.066440 11 12 13 14 15 11 H 0.000000 12 H 4.859103 0.000000 13 C 2.205920 3.518086 0.000000 14 H 2.606316 4.227195 1.108923 0.000000 15 H 2.481904 4.168894 1.108181 1.761114 0.000000 16 C 3.518080 2.205916 1.545724 2.180200 2.190229 17 H 4.227246 2.606285 2.180201 2.279555 2.892197 18 H 4.168831 2.481918 2.190228 2.892245 2.308971 19 C 4.048661 4.048747 4.637188 5.609517 4.936434 20 H 4.107664 4.107779 4.818123 5.663817 5.325487 21 H 4.925452 4.925540 5.610379 6.613231 5.784118 22 O 4.441305 2.901510 4.299137 5.330401 4.601756 23 O 2.901438 4.441356 3.858182 4.807148 3.975280 16 17 18 19 20 16 C 0.000000 17 H 1.108923 0.000000 18 H 1.108183 1.761110 0.000000 19 C 4.637186 5.609548 4.936366 0.000000 20 H 4.818139 5.663884 5.325450 1.098525 0.000000 21 H 5.610373 6.613253 5.784042 1.097578 1.864894 22 O 3.858194 4.807169 3.975250 1.453144 2.083719 23 O 4.299102 5.330401 4.601630 1.453147 2.083723 21 22 23 21 H 0.000000 22 O 2.076575 0.000000 23 O 2.076571 2.326945 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 0.633373 -0.690224 -0.976992 2 6 0 -1.014019 -1.361945 0.317183 3 6 0 -1.013982 1.361937 0.317223 4 6 0 0.633365 0.690203 -0.977003 5 1 0 0.262173 -1.432163 -1.651588 6 1 0 0.262124 1.432112 -1.651610 7 6 0 -0.588399 -0.716545 1.447882 8 1 0 -0.057417 -1.240647 2.238307 9 6 0 -0.588380 0.716493 1.447903 10 1 0 -0.057399 1.240561 2.238353 11 1 0 -0.833403 2.429546 0.181105 12 1 0 -0.833478 -2.429557 0.181043 13 6 0 -2.081944 0.772886 -0.569034 14 1 0 -3.064420 1.139780 -0.208700 15 1 0 -1.991944 1.154551 -1.605518 16 6 0 -2.081934 -0.772838 -0.569093 17 1 0 -3.064431 -1.139775 -0.208862 18 1 0 -1.991857 -1.154421 -1.605601 19 6 0 2.402062 0.000015 0.325320 20 1 0 2.241515 0.000028 1.412050 21 1 0 3.446853 0.000020 -0.010972 22 8 0 1.742558 -1.163468 -0.243004 23 8 0 1.742547 1.163477 -0.243039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9473373 1.0802422 0.9928529 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1165766486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000902 -0.000001 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.831595411699E-02 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014603905 -0.007987319 -0.009560132 2 6 0.012141955 0.006852499 0.010097716 3 6 0.012142553 -0.006851174 0.010099170 4 6 -0.014599327 0.007987800 -0.009563616 5 1 0.001250488 0.000697306 -0.000151007 6 1 0.001249142 -0.000697938 -0.000150299 7 6 -0.000836025 -0.002031966 -0.001542927 8 1 0.001092126 0.000053484 -0.000041771 9 6 -0.000836143 0.002031001 -0.001542437 10 1 0.001091278 -0.000053071 -0.000042611 11 1 0.000964910 0.000283132 0.001104904 12 1 0.000964821 -0.000283156 0.001104877 13 6 -0.001102879 0.002266962 -0.001661854 14 1 0.000622649 -0.000209562 0.000816136 15 1 0.000315545 0.000325524 0.000829039 16 6 -0.001102151 -0.002266977 -0.001661513 17 1 0.000622482 0.000209476 0.000816477 18 1 0.000315758 -0.000325349 0.000829168 19 6 -0.000486838 -0.000000718 0.000279243 20 1 -0.000021678 -0.000000186 -0.000315480 21 1 0.000189492 0.000000289 -0.000040696 22 8 0.000313516 0.000657615 0.000148046 23 8 0.000312230 -0.000657670 0.000149565 ------------------------------------------------------------------- Cartesian Forces: Max 0.014603905 RMS 0.004470157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016957656 RMS 0.001983568 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 Update second derivatives using D2CorX and points 4 5 6 DE= -9.95D-04 DEPred=-8.37D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 2.4000D+00 5.2444D-01 Trust test= 1.19D+00 RLast= 1.75D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00636 0.01210 0.01462 0.02016 0.02067 Eigenvalues --- 0.02195 0.02339 0.02433 0.03157 0.03245 Eigenvalues --- 0.03612 0.04156 0.04238 0.04421 0.04786 Eigenvalues --- 0.05019 0.05388 0.07237 0.07433 0.07634 Eigenvalues --- 0.07713 0.08241 0.08422 0.08600 0.08776 Eigenvalues --- 0.10188 0.10873 0.10949 0.11388 0.11404 Eigenvalues --- 0.11745 0.13069 0.13090 0.14949 0.15314 Eigenvalues --- 0.15941 0.20221 0.21064 0.25797 0.29746 Eigenvalues --- 0.31924 0.32411 0.32902 0.33020 0.33053 Eigenvalues --- 0.33193 0.33382 0.33385 0.33721 0.33843 Eigenvalues --- 0.33980 0.34629 0.35617 0.36215 0.36256 Eigenvalues --- 0.38437 0.39092 0.47293 0.49616 0.53859 Eigenvalues --- 0.608341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.69008313D-04 EMin= 6.36332681D-03 Quartic linear search produced a step of 0.31936. Iteration 1 RMS(Cart)= 0.00831125 RMS(Int)= 0.00009873 Iteration 2 RMS(Cart)= 0.00007783 RMS(Int)= 0.00006127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006127 Iteration 1 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.01696 0.00000 0.00000 0.00000 4.15740 R2 2.60863 -0.00209 -0.00930 0.00149 -0.00777 2.60085 R3 2.02063 0.00100 0.00293 0.00189 0.00481 2.02544 R4 2.66779 0.00012 -0.00056 0.00015 -0.00039 2.66740 R5 2.58842 -0.00095 0.00072 -0.00636 -0.00564 2.58278 R6 2.06225 -0.00057 0.00180 -0.00282 -0.00103 2.06122 R7 2.84902 0.00028 0.00058 -0.00018 0.00041 2.84943 R8 4.15740 0.01696 0.00000 0.00000 0.00000 4.15740 R9 2.58842 -0.00095 0.00072 -0.00636 -0.00564 2.58278 R10 2.06225 -0.00057 0.00180 -0.00282 -0.00102 2.06122 R11 2.84903 0.00027 0.00058 -0.00018 0.00040 2.84943 R12 2.02063 0.00100 0.00293 0.00189 0.00481 2.02545 R13 2.66778 0.00012 -0.00056 0.00015 -0.00039 2.66739 R14 2.05398 -0.00053 -0.00020 -0.00183 -0.00203 2.05195 R15 2.70805 -0.00103 0.00463 -0.00609 -0.00144 2.70661 R16 2.05398 -0.00053 -0.00020 -0.00183 -0.00203 2.05195 R17 2.09556 0.00088 0.00043 0.00268 0.00311 2.09867 R18 2.09416 -0.00092 -0.00046 -0.00292 -0.00338 2.09077 R19 2.92100 -0.00141 0.00161 -0.00922 -0.00759 2.91341 R20 2.09556 0.00088 0.00043 0.00268 0.00311 2.09867 R21 2.09416 -0.00092 -0.00046 -0.00292 -0.00338 2.09078 R22 2.07591 -0.00031 -0.00022 -0.00096 -0.00117 2.07474 R23 2.07412 -0.00017 0.00024 -0.00069 -0.00045 2.07367 R24 2.74604 0.00014 0.00096 0.00089 0.00180 2.74785 R25 2.74605 0.00014 0.00096 0.00089 0.00180 2.74785 A1 1.88108 -0.00088 0.00230 -0.00043 0.00187 1.88295 A2 1.46994 0.00009 -0.01509 -0.00528 -0.02028 1.44967 A3 1.75192 0.00035 -0.00099 0.00118 0.00017 1.75209 A4 2.33764 0.00003 0.00388 -0.00027 0.00331 2.34095 A5 1.91265 0.00038 0.00229 0.00040 0.00265 1.91530 A6 1.94783 -0.00017 0.00056 0.00224 0.00251 1.95034 A7 1.68007 -0.00002 -0.00255 -0.00093 -0.00347 1.67660 A8 1.67240 0.00005 0.00427 0.01342 0.01769 1.69009 A9 1.63613 0.00052 -0.00138 0.00109 -0.00032 1.63582 A10 2.10893 0.00040 0.00199 -0.00272 -0.00078 2.10815 A11 2.11912 -0.00105 -0.00127 -0.00373 -0.00501 2.11411 A12 2.01099 0.00047 -0.00079 0.00229 0.00145 2.01244 A13 1.68008 -0.00002 -0.00255 -0.00093 -0.00348 1.67661 A14 1.67240 0.00005 0.00427 0.01342 0.01769 1.69008 A15 1.63615 0.00052 -0.00138 0.00109 -0.00032 1.63582 A16 2.10893 0.00040 0.00199 -0.00272 -0.00078 2.10815 A17 2.11910 -0.00104 -0.00127 -0.00373 -0.00500 2.11410 A18 2.01100 0.00047 -0.00079 0.00229 0.00145 2.01245 A19 1.88109 -0.00088 0.00231 -0.00043 0.00187 1.88296 A20 2.33762 0.00003 0.00388 -0.00026 0.00332 2.34094 A21 1.91265 0.00038 0.00229 0.00039 0.00265 1.91530 A22 1.46995 0.00009 -0.01509 -0.00528 -0.02028 1.44967 A23 1.75189 0.00035 -0.00099 0.00118 0.00017 1.75207 A24 1.94785 -0.00017 0.00056 0.00223 0.00250 1.95035 A25 2.12340 -0.00050 0.00153 -0.00106 0.00032 2.12372 A26 2.06145 0.00070 0.00080 0.00223 0.00304 2.06449 A27 2.07393 0.00001 -0.00105 0.00262 0.00141 2.07533 A28 2.06145 0.00070 0.00080 0.00223 0.00303 2.06448 A29 2.12340 -0.00050 0.00153 -0.00106 0.00032 2.12372 A30 2.07393 0.00001 -0.00105 0.00262 0.00140 2.07534 A31 1.88316 -0.00048 -0.00654 -0.00396 -0.01050 1.87266 A32 1.93662 0.00009 0.00244 0.00330 0.00570 1.94232 A33 1.97222 0.00047 0.00132 0.00142 0.00273 1.97495 A34 1.83581 0.00017 -0.00032 0.00172 0.00144 1.83725 A35 1.90803 -0.00050 0.00117 -0.00418 -0.00304 1.90498 A36 1.92236 0.00019 0.00166 0.00144 0.00303 1.92539 A37 1.97222 0.00047 0.00132 0.00142 0.00273 1.97495 A38 1.88317 -0.00048 -0.00654 -0.00396 -0.01050 1.87267 A39 1.93661 0.00009 0.00244 0.00331 0.00570 1.94231 A40 1.90803 -0.00050 0.00117 -0.00418 -0.00304 1.90499 A41 1.92236 0.00019 0.00166 0.00144 0.00303 1.92539 A42 1.83580 0.00017 -0.00032 0.00173 0.00144 1.83724 A43 2.02887 0.00006 -0.00084 0.00101 0.00017 2.02904 A44 1.89714 -0.00012 0.00035 -0.00091 -0.00054 1.89660 A45 1.89714 -0.00012 0.00034 -0.00091 -0.00055 1.89659 A46 1.88830 0.00018 0.00001 -0.00021 -0.00020 1.88810 A47 1.88829 0.00018 0.00001 -0.00021 -0.00019 1.88810 A48 1.85678 -0.00019 0.00021 0.00131 0.00146 1.85825 A49 1.86661 -0.00026 -0.00213 -0.00062 -0.00273 1.86389 A50 1.86661 -0.00026 -0.00213 -0.00062 -0.00273 1.86388 D1 -1.00871 0.00047 0.00052 0.00190 0.00241 -1.00630 D2 -3.13748 0.00005 -0.00187 0.00227 0.00042 -3.13706 D3 1.12385 -0.00051 -0.00140 -0.00185 -0.00323 1.12062 D4 2.92837 0.00056 0.00146 0.00410 0.00551 2.93388 D5 0.79960 0.00014 -0.00093 0.00447 0.00352 0.80312 D6 -1.22225 -0.00041 -0.00046 0.00036 -0.00013 -1.22238 D7 0.99180 0.00074 0.00342 0.00270 0.00608 0.99788 D8 -1.13697 0.00032 0.00103 0.00307 0.00409 -1.13287 D9 3.12437 -0.00024 0.00150 -0.00105 0.00044 3.12480 D10 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00003 D11 -1.73361 0.00076 0.01785 0.00832 0.02629 -1.70732 D12 1.89113 0.00015 0.00098 0.00133 0.00232 1.89345 D13 1.73368 -0.00076 -0.01786 -0.00833 -0.02630 1.70738 D14 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D15 -2.65840 -0.00061 -0.01688 -0.00700 -0.02398 -2.68238 D16 -1.89108 -0.00015 -0.00098 -0.00133 -0.00233 -1.89341 D17 2.65845 0.00061 0.01687 0.00699 0.02396 2.68242 D18 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 D19 -1.89724 0.00047 -0.00504 -0.00378 -0.00881 -1.90605 D20 0.07922 -0.00022 -0.00213 -0.00357 -0.00569 0.07353 D21 2.85273 0.00026 0.01170 0.00113 0.01278 2.86551 D22 -1.75138 -0.00019 -0.00717 -0.01828 -0.02545 -1.77684 D23 1.15179 0.00081 -0.00142 0.00030 -0.00111 1.15068 D24 0.00479 -0.00005 -0.00326 -0.00355 -0.00683 -0.00204 D25 2.90797 0.00095 0.00250 0.01502 0.01751 2.92548 D26 2.81652 -0.00058 -0.00365 -0.01825 -0.02191 2.79462 D27 -0.56349 0.00042 0.00211 0.00033 0.00244 -0.56105 D28 -1.20237 -0.00062 0.00221 0.00038 0.00258 -1.19979 D29 2.96923 0.00003 0.00443 0.00747 0.01188 2.98111 D30 0.96670 0.00005 0.00723 0.00591 0.01315 0.97985 D31 0.53726 -0.00050 -0.00191 -0.00066 -0.00257 0.53469 D32 -1.57433 0.00016 0.00031 0.00643 0.00673 -1.56760 D33 2.70633 0.00018 0.00311 0.00487 0.00800 2.71433 D34 -2.91684 -0.00100 -0.00177 -0.01540 -0.01718 -2.93402 D35 1.25476 -0.00034 0.00045 -0.00831 -0.00788 1.24688 D36 -0.74777 -0.00032 0.00324 -0.00987 -0.00661 -0.75438 D37 1.00864 -0.00047 -0.00051 -0.00189 -0.00240 1.00624 D38 -2.92846 -0.00056 -0.00145 -0.00409 -0.00549 -2.93395 D39 -0.99187 -0.00074 -0.00341 -0.00269 -0.00607 -0.99794 D40 3.13742 -0.00005 0.00188 -0.00226 -0.00041 3.13700 D41 -0.79968 -0.00014 0.00094 -0.00446 -0.00350 -0.80319 D42 1.13690 -0.00032 -0.00103 -0.00306 -0.00408 1.13282 D43 -1.12391 0.00051 0.00141 0.00185 0.00324 -1.12067 D44 1.22217 0.00041 0.00047 -0.00035 0.00015 1.22233 D45 -3.12442 0.00024 -0.00149 0.00105 -0.00042 -3.12485 D46 -1.15177 -0.00081 0.00142 -0.00031 0.00111 -1.15067 D47 1.75142 0.00019 0.00718 0.01826 0.02544 1.77686 D48 -2.90795 -0.00095 -0.00249 -0.01503 -0.01751 -2.92547 D49 -0.00476 0.00005 0.00327 0.00354 0.00682 0.00206 D50 0.56352 -0.00042 -0.00211 -0.00034 -0.00245 0.56107 D51 -2.81647 0.00058 0.00365 0.01822 0.02189 -2.79458 D52 -2.96932 -0.00003 -0.00442 -0.00746 -0.01186 -2.98117 D53 -0.96678 -0.00005 -0.00722 -0.00590 -0.01313 -0.97992 D54 1.20229 0.00062 -0.00221 -0.00037 -0.00256 1.19973 D55 1.57422 -0.00016 -0.00030 -0.00641 -0.00670 1.56752 D56 -2.70643 -0.00018 -0.00310 -0.00485 -0.00798 -2.71441 D57 -0.53736 0.00050 0.00191 0.00068 0.00259 -0.53477 D58 -1.25485 0.00034 -0.00044 0.00832 0.00790 -1.24695 D59 0.74769 0.00032 -0.00324 0.00988 0.00662 0.75431 D60 2.91676 0.00100 0.00177 0.01541 0.01719 2.93395 D61 -0.07924 0.00022 0.00213 0.00358 0.00570 -0.07354 D62 1.89722 -0.00047 0.00505 0.00378 0.00882 1.90604 D63 -2.85276 -0.00026 -0.01170 -0.00113 -0.01278 -2.86553 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -2.91010 -0.00089 -0.00598 -0.01751 -0.02349 -2.93358 D66 2.91008 0.00089 0.00597 0.01753 0.02350 2.93357 D67 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 D68 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D69 2.09748 -0.00064 -0.00662 -0.00701 -0.01363 2.08385 D70 -2.17678 -0.00061 -0.00541 -0.00651 -0.01194 -2.18872 D71 -2.09735 0.00064 0.00661 0.00699 0.01360 -2.08375 D72 0.00008 0.00000 0.00000 -0.00001 -0.00002 0.00006 D73 2.00900 0.00003 0.00120 0.00048 0.00167 2.01067 D74 2.17691 0.00061 0.00541 0.00649 0.01191 2.18883 D75 -2.00885 -0.00003 -0.00120 -0.00051 -0.00170 -2.01056 D76 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00005 D77 1.91535 0.00007 0.00414 0.00473 0.00885 1.92420 D78 -2.15023 0.00018 0.00333 0.00524 0.00857 -2.14166 D79 -0.12478 0.00038 0.00345 0.00556 0.00900 -0.11579 D80 -1.91534 -0.00007 -0.00414 -0.00473 -0.00886 -1.92420 D81 2.15024 -0.00018 -0.00333 -0.00524 -0.00858 2.14167 D82 0.12479 -0.00038 -0.00346 -0.00556 -0.00900 0.11579 Item Value Threshold Converged? Maximum Force 0.002032 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.039901 0.001800 NO RMS Displacement 0.008327 0.001200 NO Predicted change in Energy=-2.021144D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631542 0.688109 -0.946108 2 6 0 1.035693 1.363809 0.320288 3 6 0 1.035588 -1.363810 0.320537 4 6 0 -0.631572 -0.688204 -0.946008 5 1 0 -0.253881 1.434299 -1.616457 6 1 0 -0.253921 -1.434502 -1.616246 7 6 0 0.628311 0.716256 1.452861 8 1 0 0.128818 1.241251 2.261532 9 6 0 0.628255 -0.716019 1.452992 10 1 0 0.128730 -1.240829 2.261764 11 1 0 0.866072 -2.434330 0.198099 12 1 0 0.866270 2.434324 0.197665 13 6 0 2.089482 -0.770977 -0.580284 14 1 0 3.074788 -1.135230 -0.219928 15 1 0 1.997008 -1.155236 -1.613673 16 6 0 2.089517 0.770732 -0.580453 17 1 0 3.074859 1.135020 -0.220233 18 1 0 1.997005 1.154769 -1.613922 19 6 0 -2.385636 0.000083 0.373952 20 1 0 -2.219295 0.000152 1.459183 21 1 0 -3.431950 0.000083 0.043225 22 8 0 -1.729171 1.164900 -0.197586 23 8 0 -1.729222 -1.164843 -0.197428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.931566 2.727619 0.000000 4 C 1.376313 2.931559 2.200000 0.000000 5 H 1.071819 2.327865 3.639243 2.257692 0.000000 6 H 2.257688 3.639205 2.327866 1.071820 2.868801 7 C 2.709810 1.366750 2.403061 3.051948 3.273311 8 H 3.342613 2.146128 3.372837 3.819595 3.901606 9 C 3.051941 2.403063 1.366750 2.709823 3.850137 10 H 3.819588 3.372840 2.146131 3.342642 4.726870 11 H 3.647147 3.803888 1.090752 2.569217 4.417375 12 H 2.569226 1.090753 3.803890 3.647150 2.354958 13 C 3.109136 2.545351 1.507854 2.746768 3.380569 14 H 4.193898 3.270311 2.121954 3.803173 4.430893 15 H 3.279152 3.318120 2.170023 2.751967 3.431065 16 C 2.746760 1.507853 2.545352 3.109091 2.646723 17 H 3.803161 2.121959 3.270354 4.193868 3.622088 18 H 2.751909 2.170020 3.318086 3.279035 2.268178 19 C 2.300605 3.683493 3.683453 2.300603 3.250090 20 H 2.963050 3.708313 3.708256 2.963047 3.921631 21 H 3.048680 4.679353 4.679316 3.048679 3.861560 22 O 1.411526 2.819970 3.782422 2.280100 2.064522 23 O 2.280100 3.782442 2.819938 1.411522 3.308446 6 7 8 9 10 6 H 0.000000 7 C 3.850131 0.000000 8 H 4.726870 1.085847 0.000000 9 C 3.273328 1.432275 2.175794 0.000000 10 H 3.901653 2.175795 2.482080 1.085846 0.000000 11 H 2.354972 3.399580 4.279158 2.141006 2.495362 12 H 4.417342 2.141004 2.495356 3.399582 4.279161 13 C 2.646700 2.912139 3.996145 2.504479 3.484616 14 H 3.622095 3.494491 4.525930 2.993313 3.853466 15 H 2.268188 3.844404 4.924479 3.386861 4.303115 16 C 3.380477 2.504486 3.484624 2.912150 3.996155 17 H 4.430810 2.993360 3.853518 3.494554 4.525997 18 H 3.430888 3.386853 4.303108 3.844384 4.924458 19 C 3.250097 3.280370 3.380227 3.280346 3.380197 20 H 3.921631 2.936274 2.774478 2.936235 2.774417 21 H 3.861573 4.357258 4.374981 4.357236 4.374954 22 O 3.308451 2.912556 3.083053 3.437982 3.909953 23 O 2.064527 3.438016 3.909999 2.912564 3.083081 11 12 13 14 15 11 H 0.000000 12 H 4.868654 0.000000 13 C 2.206662 3.517869 0.000000 14 H 2.596312 4.218251 1.110570 0.000000 15 H 2.489501 4.176656 1.106390 1.761969 0.000000 16 C 3.517866 2.206657 1.541709 2.175644 2.187568 17 H 4.218294 2.596285 2.175645 2.270250 2.889414 18 H 4.176609 2.489512 2.187568 2.889451 2.310005 19 C 4.065820 4.065895 4.640235 5.608730 4.949038 20 H 4.127533 4.127630 4.829039 5.668846 5.343648 21 H 4.941998 4.942072 5.609769 6.610281 5.792552 22 O 4.454920 2.916158 4.298393 5.326267 4.612238 23 O 2.916092 4.454962 3.858006 4.804154 3.986305 16 17 18 19 20 16 C 0.000000 17 H 1.110569 0.000000 18 H 1.106391 1.761967 0.000000 19 C 4.640235 5.608756 4.948988 0.000000 20 H 4.829054 5.668900 5.343622 1.097905 0.000000 21 H 5.609766 6.610300 5.792494 1.097339 1.864261 22 O 3.858022 4.804176 3.986288 1.454098 2.083685 23 O 4.298364 5.326265 4.612139 1.454100 2.083686 21 22 23 21 H 0.000000 22 O 2.077076 0.000000 23 O 2.077077 2.329743 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 0.636499 -0.688168 -0.973668 2 6 0 -1.013828 -1.363811 0.314712 3 6 0 -1.013797 1.363807 0.314740 4 6 0 0.636492 0.688145 -0.973680 5 1 0 0.250031 -1.434423 -1.638907 6 1 0 0.249992 1.434378 -1.638927 7 6 0 -0.591528 -0.716155 1.441748 8 1 0 -0.081373 -1.241072 2.243787 9 6 0 -0.591510 0.716120 1.441764 10 1 0 -0.081353 1.241008 2.243819 11 1 0 -0.845946 2.434322 0.189986 12 1 0 -0.846011 -2.434331 0.189946 13 6 0 -2.079491 0.770873 -0.572022 14 1 0 -3.059958 1.135128 -0.198701 15 1 0 -2.000698 1.155051 -1.606574 16 6 0 -2.079485 -0.770836 -0.572066 17 1 0 -3.059969 -1.135122 -0.198823 18 1 0 -2.000632 -1.154954 -1.606637 19 6 0 2.407872 0.000013 0.323031 20 1 0 2.255892 0.000027 1.410367 21 1 0 3.449722 0.000015 -0.021499 22 8 0 1.743942 -1.164868 -0.239685 23 8 0 1.743929 1.164875 -0.239715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9512028 1.0804487 0.9915813 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1617368807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000472 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.852372152787E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014002388 -0.003962713 -0.010796864 2 6 0.013898062 0.007687791 0.009086602 3 6 0.013897815 -0.007686721 0.009088364 4 6 -0.013999611 0.003962426 -0.010798474 5 1 0.000074571 -0.000145998 0.000131325 6 1 0.000073708 0.000145919 0.000131510 7 6 -0.000708019 -0.001684059 0.001425205 8 1 -0.000045916 0.000151933 0.000132109 9 6 -0.000707555 0.001684289 0.001424666 10 1 -0.000046624 -0.000151865 0.000131700 11 1 0.000458922 0.000149305 0.000398638 12 1 0.000458595 -0.000149400 0.000398593 13 6 -0.000075888 0.000181571 -0.000879769 14 1 0.000619623 -0.000256445 0.000171845 15 1 -0.000038836 -0.000006846 0.000239460 16 6 -0.000075661 -0.000181821 -0.000880067 17 1 0.000619606 0.000256350 0.000172097 18 1 -0.000038665 0.000006860 0.000239643 19 6 -0.000483344 -0.000000538 0.000179118 20 1 0.000088789 0.000000021 -0.000085950 21 1 0.000100566 -0.000000020 -0.000074086 22 8 -0.000033118 -0.000113631 0.000081729 23 8 -0.000034631 0.000113592 0.000082605 ------------------------------------------------------------------- Cartesian Forces: Max 0.014002388 RMS 0.004408539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018159983 RMS 0.002096517 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 5 6 7 DE= -2.08D-04 DEPred=-2.02D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 2.4000D+00 3.3476D-01 Trust test= 1.03D+00 RLast= 1.12D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00634 0.01209 0.01444 0.01940 0.02191 Eigenvalues --- 0.02196 0.02366 0.02422 0.02850 0.03257 Eigenvalues --- 0.03596 0.04143 0.04183 0.04395 0.04529 Eigenvalues --- 0.05024 0.05363 0.07212 0.07405 0.07619 Eigenvalues --- 0.07684 0.08233 0.08376 0.08667 0.08781 Eigenvalues --- 0.10181 0.10726 0.10995 0.11414 0.11508 Eigenvalues --- 0.11761 0.13029 0.13141 0.15080 0.15355 Eigenvalues --- 0.15951 0.20229 0.21202 0.25871 0.29750 Eigenvalues --- 0.31829 0.32499 0.32902 0.33020 0.33055 Eigenvalues --- 0.33193 0.33337 0.33382 0.33546 0.33814 Eigenvalues --- 0.33947 0.34926 0.35624 0.36215 0.36255 Eigenvalues --- 0.38446 0.43133 0.47588 0.49635 0.53985 Eigenvalues --- 0.629031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-4.77313874D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05032 -0.05032 Iteration 1 RMS(Cart)= 0.00261233 RMS(Int)= 0.00000876 Iteration 2 RMS(Cart)= 0.00000770 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000344 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.01816 0.00000 0.00000 0.00000 4.15740 R2 2.60085 0.00019 -0.00039 0.00221 0.00182 2.60267 R3 2.02544 -0.00016 0.00024 0.00003 0.00028 2.02572 R4 2.66740 0.00012 -0.00002 -0.00038 -0.00040 2.66699 R5 2.58278 0.00236 -0.00028 0.00579 0.00551 2.58829 R6 2.06122 -0.00026 -0.00005 -0.00073 -0.00078 2.06045 R7 2.84943 0.00113 0.00002 0.00239 0.00241 2.85184 R8 4.15740 0.01816 0.00000 0.00000 0.00000 4.15740 R9 2.58278 0.00236 -0.00028 0.00579 0.00551 2.58829 R10 2.06122 -0.00026 -0.00005 -0.00073 -0.00078 2.06045 R11 2.84943 0.00113 0.00002 0.00239 0.00241 2.85184 R12 2.02545 -0.00016 0.00024 0.00003 0.00028 2.02572 R13 2.66739 0.00012 -0.00002 -0.00038 -0.00040 2.66699 R14 2.05195 0.00019 -0.00010 0.00037 0.00027 2.05222 R15 2.70661 0.00025 -0.00007 -0.00189 -0.00197 2.70464 R16 2.05195 0.00019 -0.00010 0.00037 0.00027 2.05222 R17 2.09867 0.00069 0.00016 0.00226 0.00242 2.10109 R18 2.09077 -0.00022 -0.00017 -0.00093 -0.00110 2.08968 R19 2.91341 0.00134 -0.00038 0.00141 0.00102 2.91443 R20 2.09867 0.00069 0.00016 0.00226 0.00242 2.10109 R21 2.09078 -0.00022 -0.00017 -0.00093 -0.00110 2.08968 R22 2.07474 -0.00007 -0.00006 -0.00030 -0.00036 2.07438 R23 2.07367 -0.00007 -0.00002 -0.00027 -0.00030 2.07337 R24 2.74785 0.00014 0.00009 0.00018 0.00027 2.74812 R25 2.74785 0.00014 0.00009 0.00018 0.00027 2.74812 A1 1.88295 -0.00090 0.00009 0.00078 0.00087 1.88382 A2 1.44967 0.00039 -0.00102 -0.00031 -0.00133 1.44834 A3 1.75209 0.00056 0.00001 0.00080 0.00081 1.75290 A4 2.34095 0.00002 0.00017 -0.00146 -0.00130 2.33965 A5 1.91530 -0.00002 0.00013 -0.00033 -0.00020 1.91510 A6 1.95034 0.00005 0.00013 0.00135 0.00147 1.95181 A7 1.67660 0.00027 -0.00017 -0.00185 -0.00203 1.67457 A8 1.69009 -0.00036 0.00089 0.00760 0.00849 1.69858 A9 1.63582 0.00025 -0.00002 -0.00114 -0.00116 1.63465 A10 2.10815 0.00022 -0.00004 -0.00080 -0.00085 2.10730 A11 2.11411 -0.00062 -0.00025 -0.00088 -0.00113 2.11298 A12 2.01244 0.00034 0.00007 0.00022 0.00028 2.01272 A13 1.67661 0.00027 -0.00017 -0.00185 -0.00203 1.67458 A14 1.69008 -0.00036 0.00089 0.00760 0.00849 1.69857 A15 1.63582 0.00026 -0.00002 -0.00115 -0.00117 1.63466 A16 2.10815 0.00022 -0.00004 -0.00080 -0.00085 2.10730 A17 2.11410 -0.00062 -0.00025 -0.00087 -0.00113 2.11297 A18 2.01245 0.00034 0.00007 0.00022 0.00028 2.01273 A19 1.88296 -0.00090 0.00009 0.00077 0.00087 1.88383 A20 2.34094 0.00002 0.00017 -0.00145 -0.00129 2.33964 A21 1.91530 -0.00002 0.00013 -0.00033 -0.00020 1.91511 A22 1.44967 0.00039 -0.00102 -0.00031 -0.00133 1.44834 A23 1.75207 0.00056 0.00001 0.00081 0.00081 1.75288 A24 1.95035 0.00005 0.00013 0.00134 0.00147 1.95182 A25 2.12372 -0.00026 0.00002 -0.00122 -0.00122 2.12249 A26 2.06449 0.00038 0.00015 0.00104 0.00120 2.06568 A27 2.07533 -0.00004 0.00007 0.00119 0.00125 2.07658 A28 2.06448 0.00038 0.00015 0.00105 0.00120 2.06568 A29 2.12372 -0.00026 0.00002 -0.00122 -0.00122 2.12250 A30 2.07534 -0.00004 0.00007 0.00119 0.00125 2.07658 A31 1.87266 -0.00007 -0.00053 -0.00163 -0.00216 1.87050 A32 1.94232 -0.00024 0.00029 -0.00032 -0.00003 1.94228 A33 1.97495 0.00038 0.00014 0.00097 0.00110 1.97606 A34 1.83725 0.00005 0.00007 -0.00019 -0.00012 1.83713 A35 1.90498 -0.00046 -0.00015 -0.00008 -0.00023 1.90475 A36 1.92539 0.00029 0.00015 0.00108 0.00123 1.92662 A37 1.97495 0.00038 0.00014 0.00097 0.00110 1.97606 A38 1.87267 -0.00007 -0.00053 -0.00163 -0.00216 1.87051 A39 1.94231 -0.00024 0.00029 -0.00031 -0.00003 1.94228 A40 1.90499 -0.00046 -0.00015 -0.00008 -0.00024 1.90475 A41 1.92539 0.00029 0.00015 0.00108 0.00123 1.92662 A42 1.83724 0.00005 0.00007 -0.00019 -0.00012 1.83713 A43 2.02904 0.00010 0.00001 0.00109 0.00110 2.03014 A44 1.89660 -0.00013 -0.00003 -0.00040 -0.00043 1.89616 A45 1.89659 -0.00013 -0.00003 -0.00040 -0.00043 1.89616 A46 1.88810 0.00009 -0.00001 -0.00018 -0.00019 1.88791 A47 1.88810 0.00009 -0.00001 -0.00018 -0.00019 1.88791 A48 1.85825 -0.00002 0.00007 0.00000 0.00007 1.85832 A49 1.86389 0.00005 -0.00014 0.00047 0.00033 1.86422 A50 1.86388 0.00005 -0.00014 0.00047 0.00033 1.86422 D1 -1.00630 0.00025 0.00012 0.00058 0.00070 -1.00560 D2 -3.13706 0.00003 0.00002 0.00026 0.00028 -3.13677 D3 1.12062 -0.00031 -0.00016 -0.00077 -0.00093 1.11969 D4 2.93388 0.00023 0.00028 0.00212 0.00239 2.93628 D5 0.80312 0.00002 0.00018 0.00180 0.00198 0.80510 D6 -1.22238 -0.00032 -0.00001 0.00077 0.00077 -1.22162 D7 0.99788 0.00016 0.00031 0.00084 0.00114 0.99903 D8 -1.13287 -0.00005 0.00021 0.00052 0.00073 -1.13214 D9 3.12480 -0.00040 0.00002 -0.00050 -0.00048 3.12432 D10 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D11 -1.70732 0.00035 0.00132 0.00033 0.00165 -1.70567 D12 1.89345 0.00020 0.00012 0.00115 0.00127 1.89472 D13 1.70738 -0.00035 -0.00132 -0.00034 -0.00166 1.70572 D14 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D15 -2.68238 -0.00014 -0.00121 0.00082 -0.00039 -2.68277 D16 -1.89341 -0.00020 -0.00012 -0.00116 -0.00128 -1.89469 D17 2.68242 0.00014 0.00121 -0.00082 0.00038 2.68280 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D19 -1.90605 0.00059 -0.00044 -0.00239 -0.00284 -1.90889 D20 0.07353 -0.00016 -0.00029 -0.00126 -0.00155 0.07198 D21 2.86551 -0.00005 0.00064 -0.00258 -0.00194 2.86357 D22 -1.77684 0.00029 -0.00128 -0.00574 -0.00701 -1.78385 D23 1.15068 0.00076 -0.00006 -0.00012 -0.00017 1.15050 D24 -0.00204 0.00009 -0.00034 0.00193 0.00159 -0.00045 D25 2.92548 0.00056 0.00088 0.00755 0.00843 2.93390 D26 2.79462 -0.00006 -0.00110 -0.00305 -0.00416 2.79046 D27 -0.56105 0.00041 0.00012 0.00256 0.00268 -0.55837 D28 -1.19979 -0.00079 0.00013 0.00054 0.00067 -1.19912 D29 2.98111 -0.00039 0.00060 0.00116 0.00176 2.98286 D30 0.97985 -0.00029 0.00066 0.00248 0.00314 0.98299 D31 0.53469 -0.00041 -0.00013 -0.00250 -0.00263 0.53206 D32 -1.56760 -0.00002 0.00034 -0.00188 -0.00154 -1.56914 D33 2.71433 0.00009 0.00040 -0.00056 -0.00016 2.71417 D34 -2.93402 -0.00056 -0.00086 -0.00740 -0.00827 -2.94229 D35 1.24688 -0.00017 -0.00040 -0.00679 -0.00718 1.23969 D36 -0.75438 -0.00006 -0.00033 -0.00547 -0.00580 -0.76018 D37 1.00624 -0.00025 -0.00012 -0.00057 -0.00069 1.00555 D38 -2.93395 -0.00023 -0.00028 -0.00211 -0.00238 -2.93633 D39 -0.99794 -0.00016 -0.00031 -0.00083 -0.00114 -0.99907 D40 3.13700 -0.00003 -0.00002 -0.00025 -0.00028 3.13673 D41 -0.80319 -0.00002 -0.00018 -0.00179 -0.00197 -0.80515 D42 1.13282 0.00005 -0.00021 -0.00052 -0.00072 1.13210 D43 -1.12067 0.00031 0.00016 0.00077 0.00093 -1.11973 D44 1.22233 0.00032 0.00001 -0.00076 -0.00076 1.22157 D45 -3.12485 0.00040 -0.00002 0.00051 0.00049 -3.12436 D46 -1.15067 -0.00076 0.00006 0.00011 0.00017 -1.15050 D47 1.77686 -0.00029 0.00128 0.00572 0.00700 1.78386 D48 -2.92547 -0.00056 -0.00088 -0.00755 -0.00843 -2.93389 D49 0.00206 -0.00009 0.00034 -0.00194 -0.00160 0.00047 D50 0.56107 -0.00041 -0.00012 -0.00257 -0.00269 0.55838 D51 -2.79458 0.00006 0.00110 0.00304 0.00414 -2.79045 D52 -2.98117 0.00039 -0.00060 -0.00115 -0.00174 -2.98291 D53 -0.97992 0.00029 -0.00066 -0.00247 -0.00313 -0.98305 D54 1.19973 0.00079 -0.00013 -0.00053 -0.00066 1.19907 D55 1.56752 0.00002 -0.00034 0.00190 0.00156 1.56908 D56 -2.71441 -0.00009 -0.00040 0.00058 0.00017 -2.71424 D57 -0.53477 0.00041 0.00013 0.00252 0.00264 -0.53212 D58 -1.24695 0.00017 0.00040 0.00680 0.00720 -1.23975 D59 0.75431 0.00006 0.00033 0.00548 0.00581 0.76012 D60 2.93395 0.00056 0.00087 0.00741 0.00828 2.94223 D61 -0.07354 0.00016 0.00029 0.00127 0.00155 -0.07199 D62 1.90604 -0.00059 0.00044 0.00240 0.00284 1.90888 D63 -2.86553 0.00005 -0.00064 0.00258 0.00194 -2.86359 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D65 -2.93358 -0.00043 -0.00118 -0.00514 -0.00633 -2.93992 D66 2.93357 0.00043 0.00118 0.00516 0.00635 2.93992 D67 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D68 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D69 2.08385 -0.00016 -0.00069 -0.00150 -0.00219 2.08166 D70 -2.18872 -0.00021 -0.00060 -0.00118 -0.00178 -2.19050 D71 -2.08375 0.00016 0.00068 0.00148 0.00217 -2.08158 D72 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D73 2.01067 -0.00005 0.00008 0.00032 0.00040 2.01107 D74 2.18883 0.00021 0.00060 0.00116 0.00176 2.19058 D75 -2.01056 0.00005 -0.00009 -0.00034 -0.00042 -2.01098 D76 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D77 1.92420 0.00002 0.00045 0.00131 0.00175 1.92596 D78 -2.14166 0.00012 0.00043 0.00228 0.00271 -2.13895 D79 -0.11579 0.00025 0.00045 0.00198 0.00244 -0.11335 D80 -1.92420 -0.00002 -0.00045 -0.00131 -0.00176 -1.92595 D81 2.14167 -0.00012 -0.00043 -0.00228 -0.00272 2.13895 D82 0.11579 -0.00025 -0.00045 -0.00198 -0.00244 0.11336 Item Value Threshold Converged? Maximum Force 0.002032 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.011393 0.001800 NO RMS Displacement 0.002610 0.001200 NO Predicted change in Energy=-3.063180D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632327 0.688586 -0.945228 2 6 0 1.035427 1.366114 0.319507 3 6 0 1.035326 -1.366114 0.319756 4 6 0 -0.632358 -0.688688 -0.945125 5 1 0 -0.253550 1.433877 -1.616183 6 1 0 -0.253597 -1.434093 -1.615963 7 6 0 0.626817 0.715735 1.453538 8 1 0 0.132296 1.241985 2.264637 9 6 0 0.626761 -0.715500 1.453669 10 1 0 0.132199 -1.241563 2.264863 11 1 0 0.872101 -2.437791 0.202664 12 1 0 0.872290 2.437784 0.202228 13 6 0 2.088498 -0.771246 -0.582704 14 1 0 3.074681 -1.135674 -0.220980 15 1 0 1.996660 -1.156573 -1.615129 16 6 0 2.088536 0.771004 -0.582868 17 1 0 3.074751 1.135462 -0.221266 18 1 0 1.996672 1.156116 -1.615372 19 6 0 -2.388436 0.000084 0.372302 20 1 0 -2.224524 0.000157 1.457709 21 1 0 -3.433499 0.000084 0.038159 22 8 0 -1.730234 1.165047 -0.197305 23 8 0 -1.730287 -1.164991 -0.197139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.933095 2.732228 0.000000 4 C 1.377274 2.933089 2.200000 0.000000 5 H 1.071966 2.326574 3.639919 2.258118 0.000000 6 H 2.258116 3.639888 2.326575 1.071966 2.867969 7 C 2.709291 1.369665 2.405502 3.051477 3.273219 8 H 3.345763 2.148158 3.376419 3.822926 3.904672 9 C 3.051469 2.405504 1.369665 2.709300 3.849513 10 H 3.822912 3.376420 2.148160 3.345779 4.729619 11 H 3.654475 3.809202 1.090341 2.576854 4.423245 12 H 2.576863 1.090341 3.809204 3.654479 2.362618 13 C 3.108926 2.547793 1.509130 2.746129 3.378732 14 H 4.194564 3.272556 2.122373 3.803461 4.430158 15 H 3.280999 3.321255 2.170680 2.753100 3.431308 16 C 2.746123 1.509130 2.547794 3.108889 2.644334 17 H 3.803452 2.122376 3.272590 4.194538 3.621109 18 H 2.753055 2.170679 3.321227 3.280904 2.267300 19 C 2.300834 3.686688 3.686653 2.300833 3.250780 20 H 2.963634 3.713303 3.713254 2.963631 3.922894 21 H 3.047564 4.681505 4.681474 3.047564 3.860658 22 O 1.411313 2.820710 3.784502 2.280548 2.065449 23 O 2.280549 3.784520 2.820683 1.411311 3.308860 6 7 8 9 10 6 H 0.000000 7 C 3.849510 0.000000 8 H 4.729626 1.085988 0.000000 9 C 3.273232 1.431235 2.175755 0.000000 10 H 3.904704 2.175756 2.483549 1.085988 0.000000 11 H 2.362628 3.401408 4.282499 2.142777 2.496212 12 H 4.423220 2.142776 2.496208 3.401410 4.282499 13 C 2.644315 2.914431 3.998397 2.507309 3.486681 14 H 3.621114 3.496250 4.526498 2.995548 3.853417 15 H 2.267306 3.846912 4.927628 3.389497 4.305552 16 C 3.378657 2.507315 3.486686 2.914440 3.998406 17 H 4.430090 2.995584 3.853453 3.496302 4.526555 18 H 3.431164 3.389491 4.305547 3.846896 4.927610 19 C 3.250785 3.282222 3.387823 3.282199 3.387784 20 H 3.922892 2.939764 2.783500 2.939728 2.783435 21 H 3.860668 4.359085 4.383426 4.359064 4.383389 22 O 3.308863 2.912534 3.088057 3.437673 3.914422 23 O 2.065452 3.437704 3.914472 2.912539 3.088069 11 12 13 14 15 11 H 0.000000 12 H 4.875575 0.000000 13 C 2.207668 3.520391 0.000000 14 H 2.593519 4.218914 1.111849 0.000000 15 H 2.492093 4.181674 1.105809 1.762446 0.000000 16 C 3.520389 2.207665 1.542250 2.176894 2.188506 17 H 4.218948 2.593496 2.176894 2.271136 2.891117 18 H 4.181636 2.492103 2.188506 2.891147 2.312688 19 C 4.074692 4.074757 4.642190 5.611380 4.951445 20 H 4.136159 4.136244 4.833271 5.673595 5.347780 21 H 4.950605 4.950669 5.610069 6.611619 5.792913 22 O 4.462349 2.924486 4.298893 5.327390 4.614096 23 O 2.924429 4.462387 3.858344 4.805117 3.987594 16 17 18 19 20 16 C 0.000000 17 H 1.111848 0.000000 18 H 1.105809 1.762445 0.000000 19 C 4.642192 5.611401 4.951407 0.000000 20 H 4.833285 5.673640 5.347762 1.097714 0.000000 21 H 5.610068 6.611634 5.792869 1.097182 1.864603 22 O 3.858359 4.805136 3.987583 1.454242 2.083353 23 O 4.298869 5.327388 4.614017 1.454243 2.083353 21 22 23 21 H 0.000000 22 O 2.076943 0.000000 23 O 2.076944 2.330038 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 0.636229 -0.688646 -0.972724 2 6 0 -1.014260 -1.366116 0.314490 3 6 0 -1.014232 1.366112 0.314517 4 6 0 0.636223 0.688628 -0.972733 5 1 0 0.248439 -1.434001 -1.638438 6 1 0 0.248409 1.433968 -1.638451 7 6 0 -0.590378 -0.715634 1.442843 8 1 0 -0.084925 -1.241805 2.247226 9 6 0 -0.590360 0.715601 1.442857 10 1 0 -0.084894 1.241744 2.247250 11 1 0 -0.852634 2.437784 0.195143 12 1 0 -0.852693 -2.437791 0.195104 13 6 0 -2.079488 0.771142 -0.573578 14 1 0 -3.060702 1.135573 -0.198588 15 1 0 -2.001623 1.156388 -1.607182 16 6 0 -2.079485 -0.771108 -0.573617 17 1 0 -3.060713 -1.135563 -0.198689 18 1 0 -2.001574 -1.156301 -1.607237 19 6 0 2.409966 0.000010 0.320894 20 1 0 2.260739 0.000021 1.408418 21 1 0 3.450417 0.000011 -0.027343 22 8 0 1.744158 -1.165017 -0.239670 23 8 0 1.744149 1.165021 -0.239693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9489376 1.0798145 0.9908022 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0444783571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000080 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.855257881381E-02 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013505546 -0.004387929 -0.010533104 2 6 0.013365072 0.005252962 0.010780524 3 6 0.013364813 -0.005251720 0.010781526 4 6 -0.013503857 0.004387181 -0.010534055 5 1 -0.000099769 -0.000173417 0.000177667 6 1 -0.000100301 0.000173442 0.000177590 7 6 0.000380720 -0.000327587 -0.000757147 8 1 -0.000103812 0.000079934 -0.000098830 9 6 0.000380876 0.000327618 -0.000757508 10 1 -0.000104111 -0.000080030 -0.000098896 11 1 0.000208054 0.000250525 0.000206795 12 1 0.000207756 -0.000250626 0.000206766 13 6 -0.000107161 0.000120750 0.000197611 14 1 0.000125557 0.000018163 -0.000072877 15 1 -0.000104577 0.000026245 0.000072432 16 6 -0.000107190 -0.000120873 0.000197421 17 1 0.000125609 -0.000018216 -0.000072646 18 1 -0.000104453 -0.000026233 0.000072584 19 6 -0.000215310 -0.000000304 0.000050937 20 1 0.000051732 0.000000062 0.000002433 21 1 0.000020981 -0.000000038 -0.000043040 22 8 -0.000087105 -0.000107857 0.000021716 23 8 -0.000087978 0.000107945 0.000022099 ------------------------------------------------------------------- Cartesian Forces: Max 0.013505546 RMS 0.004294407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017604537 RMS 0.002015788 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.89D-05 DEPred=-3.06D-05 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-02 DXNew= 2.4000D+00 1.0118D-01 Trust test= 9.42D-01 RLast= 3.37D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00634 0.01211 0.01396 0.01878 0.02136 Eigenvalues --- 0.02190 0.02375 0.02417 0.02733 0.03262 Eigenvalues --- 0.03589 0.04133 0.04146 0.04395 0.04418 Eigenvalues --- 0.05023 0.05349 0.07202 0.07385 0.07606 Eigenvalues --- 0.07676 0.08236 0.08359 0.08686 0.08798 Eigenvalues --- 0.10138 0.10749 0.11001 0.11413 0.11604 Eigenvalues --- 0.11763 0.13054 0.13174 0.15117 0.15292 Eigenvalues --- 0.15955 0.20236 0.21162 0.25896 0.29756 Eigenvalues --- 0.32326 0.32653 0.32902 0.32903 0.33020 Eigenvalues --- 0.33144 0.33193 0.33382 0.33423 0.33813 Eigenvalues --- 0.33927 0.34641 0.35630 0.36215 0.36285 Eigenvalues --- 0.38448 0.45131 0.49638 0.53293 0.57509 Eigenvalues --- 0.628691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.59062166D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93811 0.09366 -0.03177 Iteration 1 RMS(Cart)= 0.00135666 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.01760 0.00000 0.00000 0.00000 4.15740 R2 2.60267 -0.00061 -0.00036 0.00168 0.00132 2.60399 R3 2.02572 -0.00027 0.00014 -0.00085 -0.00071 2.02501 R4 2.66699 0.00012 0.00001 0.00002 0.00003 2.66703 R5 2.58829 -0.00059 -0.00052 -0.00074 -0.00126 2.58703 R6 2.06045 -0.00030 0.00002 -0.00083 -0.00082 2.05963 R7 2.85184 0.00005 -0.00014 -0.00017 -0.00030 2.85154 R8 4.15740 0.01760 0.00000 0.00000 0.00000 4.15740 R9 2.58829 -0.00059 -0.00052 -0.00074 -0.00126 2.58703 R10 2.06045 -0.00030 0.00002 -0.00083 -0.00082 2.05963 R11 2.85184 0.00005 -0.00014 -0.00017 -0.00030 2.85154 R12 2.02572 -0.00027 0.00014 -0.00085 -0.00071 2.02501 R13 2.66699 0.00012 0.00001 0.00002 0.00003 2.66703 R14 2.05222 0.00001 -0.00008 0.00018 0.00010 2.05232 R15 2.70464 0.00018 0.00008 -0.00126 -0.00118 2.70346 R16 2.05222 0.00001 -0.00008 0.00018 0.00010 2.05232 R17 2.10109 0.00008 -0.00005 0.00057 0.00052 2.10161 R18 2.08968 -0.00007 -0.00004 -0.00025 -0.00029 2.08938 R19 2.91443 0.00040 -0.00030 -0.00017 -0.00048 2.91395 R20 2.10109 0.00008 -0.00005 0.00057 0.00052 2.10161 R21 2.08968 -0.00007 -0.00004 -0.00026 -0.00029 2.08938 R22 2.07438 0.00001 -0.00001 0.00000 -0.00002 2.07436 R23 2.07337 -0.00001 0.00000 -0.00007 -0.00006 2.07331 R24 2.74812 -0.00001 0.00004 -0.00004 0.00000 2.74812 R25 2.74812 -0.00001 0.00004 -0.00004 0.00000 2.74812 A1 1.88382 -0.00107 0.00001 -0.00022 -0.00021 1.88361 A2 1.44834 0.00053 -0.00056 0.00019 -0.00037 1.44797 A3 1.75290 0.00056 -0.00004 0.00097 0.00092 1.75382 A4 2.33965 0.00006 0.00019 -0.00015 0.00003 2.33968 A5 1.91510 0.00006 0.00010 -0.00041 -0.00031 1.91479 A6 1.95181 -0.00007 -0.00001 0.00026 0.00024 1.95205 A7 1.67457 0.00030 0.00002 -0.00084 -0.00082 1.67375 A8 1.69858 -0.00062 0.00004 0.00273 0.00276 1.70134 A9 1.63465 0.00046 0.00006 -0.00037 -0.00031 1.63434 A10 2.10730 0.00027 0.00003 -0.00065 -0.00062 2.10668 A11 2.11298 -0.00061 -0.00009 0.00031 0.00022 2.11320 A12 2.01272 0.00028 0.00003 -0.00014 -0.00011 2.01261 A13 1.67458 0.00030 0.00002 -0.00084 -0.00082 1.67375 A14 1.69857 -0.00062 0.00004 0.00273 0.00276 1.70134 A15 1.63466 0.00046 0.00006 -0.00038 -0.00031 1.63434 A16 2.10730 0.00027 0.00003 -0.00065 -0.00062 2.10668 A17 2.11297 -0.00061 -0.00009 0.00031 0.00022 2.11319 A18 2.01273 0.00028 0.00003 -0.00014 -0.00012 2.01261 A19 1.88383 -0.00107 0.00001 -0.00022 -0.00021 1.88362 A20 2.33964 0.00006 0.00019 -0.00015 0.00003 2.33968 A21 1.91511 0.00006 0.00010 -0.00041 -0.00031 1.91479 A22 1.44834 0.00053 -0.00056 0.00019 -0.00037 1.44797 A23 1.75288 0.00056 -0.00004 0.00097 0.00092 1.75380 A24 1.95182 -0.00007 -0.00001 0.00025 0.00024 1.95206 A25 2.12249 -0.00035 0.00009 -0.00105 -0.00097 2.12152 A26 2.06568 0.00046 0.00002 0.00042 0.00044 2.06612 A27 2.07658 -0.00004 -0.00003 0.00052 0.00048 2.07707 A28 2.06568 0.00046 0.00002 0.00042 0.00044 2.06612 A29 2.12250 -0.00035 0.00009 -0.00105 -0.00097 2.12152 A30 2.07658 -0.00004 -0.00003 0.00052 0.00048 2.07707 A31 1.87050 0.00005 -0.00020 0.00094 0.00074 1.87125 A32 1.94228 -0.00019 0.00018 -0.00115 -0.00097 1.94132 A33 1.97606 0.00025 0.00002 0.00005 0.00006 1.97612 A34 1.83713 0.00004 0.00005 0.00003 0.00009 1.83722 A35 1.90475 -0.00049 -0.00008 0.00010 0.00001 1.90476 A36 1.92662 0.00029 0.00002 0.00008 0.00010 1.92672 A37 1.97606 0.00025 0.00002 0.00005 0.00007 1.97612 A38 1.87051 0.00005 -0.00020 0.00094 0.00074 1.87125 A39 1.94228 -0.00019 0.00018 -0.00115 -0.00097 1.94132 A40 1.90475 -0.00049 -0.00008 0.00009 0.00001 1.90476 A41 1.92662 0.00029 0.00002 0.00008 0.00010 1.92672 A42 1.83713 0.00005 0.00005 0.00003 0.00009 1.83721 A43 2.03014 0.00005 -0.00006 0.00066 0.00060 2.03074 A44 1.89616 -0.00011 0.00001 -0.00023 -0.00022 1.89594 A45 1.89616 -0.00011 0.00001 -0.00023 -0.00022 1.89594 A46 1.88791 0.00014 0.00001 -0.00004 -0.00003 1.88787 A47 1.88791 0.00014 0.00001 -0.00004 -0.00003 1.88787 A48 1.85832 -0.00012 0.00004 -0.00019 -0.00015 1.85817 A49 1.86422 0.00002 -0.00011 0.00058 0.00047 1.86469 A50 1.86422 0.00002 -0.00011 0.00058 0.00047 1.86469 D1 -1.00560 0.00029 0.00003 0.00001 0.00005 -1.00555 D2 -3.13677 0.00008 0.00000 0.00031 0.00030 -3.13647 D3 1.11969 -0.00020 -0.00005 0.00015 0.00010 1.11980 D4 2.93628 0.00020 0.00003 0.00014 0.00017 2.93644 D5 0.80510 -0.00001 -0.00001 0.00043 0.00042 0.80553 D6 -1.22162 -0.00029 -0.00005 0.00027 0.00022 -1.22139 D7 0.99903 0.00023 0.00012 -0.00009 0.00003 0.99906 D8 -1.13214 0.00002 0.00008 0.00020 0.00029 -1.13186 D9 3.12432 -0.00027 0.00004 0.00004 0.00009 3.12441 D10 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D11 -1.70567 0.00029 0.00073 0.00001 0.00074 -1.70493 D12 1.89472 0.00016 0.00000 0.00082 0.00082 1.89554 D13 1.70572 -0.00029 -0.00073 -0.00001 -0.00075 1.70497 D14 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D15 -2.68277 -0.00014 -0.00074 0.00081 0.00007 -2.68270 D16 -1.89469 -0.00016 0.00000 -0.00083 -0.00082 -1.89551 D17 2.68280 0.00014 0.00074 -0.00082 -0.00008 2.68272 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.90889 0.00075 -0.00010 -0.00073 -0.00083 -1.90972 D20 0.07198 -0.00017 -0.00008 -0.00067 -0.00075 0.07123 D21 2.86357 -0.00003 0.00053 -0.00136 -0.00083 2.86274 D22 -1.78385 0.00054 -0.00037 0.00120 0.00082 -1.78303 D23 1.15050 0.00092 -0.00002 0.00065 0.00062 1.15113 D24 -0.00045 0.00005 -0.00032 0.00375 0.00344 0.00299 D25 2.93390 0.00043 0.00004 0.00320 0.00324 2.93714 D26 2.79046 -0.00008 -0.00044 0.00211 0.00167 2.79213 D27 -0.55837 0.00030 -0.00009 0.00155 0.00147 -0.55690 D28 -1.19912 -0.00091 0.00004 -0.00041 -0.00037 -1.19949 D29 2.98286 -0.00049 0.00027 -0.00120 -0.00093 2.98193 D30 0.98299 -0.00047 0.00022 -0.00118 -0.00095 0.98204 D31 0.53206 -0.00037 0.00008 -0.00158 -0.00150 0.53056 D32 -1.56914 0.00005 0.00031 -0.00237 -0.00206 -1.57120 D33 2.71417 0.00007 0.00026 -0.00235 -0.00208 2.71209 D34 -2.94229 -0.00048 -0.00003 -0.00325 -0.00328 -2.94557 D35 1.23969 -0.00006 0.00019 -0.00404 -0.00384 1.23585 D36 -0.76018 -0.00005 0.00015 -0.00402 -0.00387 -0.76404 D37 1.00555 -0.00029 -0.00003 -0.00001 -0.00004 1.00551 D38 -2.93633 -0.00020 -0.00003 -0.00013 -0.00016 -2.93649 D39 -0.99907 -0.00023 -0.00012 0.00010 -0.00002 -0.99910 D40 3.13673 -0.00008 0.00000 -0.00030 -0.00030 3.13643 D41 -0.80515 0.00001 0.00001 -0.00043 -0.00042 -0.80557 D42 1.13210 -0.00002 -0.00008 -0.00020 -0.00028 1.13182 D43 -1.11973 0.00020 0.00005 -0.00014 -0.00010 -1.11983 D44 1.22157 0.00029 0.00005 -0.00027 -0.00022 1.22135 D45 -3.12436 0.00027 -0.00004 -0.00004 -0.00008 -3.12444 D46 -1.15050 -0.00092 0.00002 -0.00065 -0.00063 -1.15113 D47 1.78386 -0.00054 0.00038 -0.00121 -0.00083 1.78303 D48 -2.93389 -0.00043 -0.00003 -0.00321 -0.00324 -2.93713 D49 0.00047 -0.00005 0.00032 -0.00376 -0.00344 -0.00298 D50 0.55838 -0.00030 0.00009 -0.00156 -0.00147 0.55691 D51 -2.79045 0.00008 0.00044 -0.00211 -0.00167 -2.79212 D52 -2.98291 0.00049 -0.00027 0.00121 0.00094 -2.98198 D53 -0.98305 0.00047 -0.00022 0.00119 0.00096 -0.98208 D54 1.19907 0.00091 -0.00004 0.00042 0.00038 1.19945 D55 1.56908 -0.00005 -0.00031 0.00238 0.00207 1.57115 D56 -2.71424 -0.00007 -0.00026 0.00236 0.00210 -2.71214 D57 -0.53212 0.00037 -0.00008 0.00159 0.00151 -0.53061 D58 -1.23975 0.00006 -0.00019 0.00405 0.00385 -1.23590 D59 0.76012 0.00005 -0.00015 0.00403 0.00388 0.76399 D60 2.94223 0.00048 0.00003 0.00326 0.00329 2.94552 D61 -0.07199 0.00017 0.00009 0.00067 0.00075 -0.07123 D62 1.90888 -0.00075 0.00010 0.00073 0.00084 1.90971 D63 -2.86359 0.00003 -0.00053 0.00136 0.00083 -2.86276 D64 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D65 -2.93992 -0.00033 -0.00035 0.00073 0.00038 -2.93954 D66 2.93992 0.00033 0.00035 -0.00073 -0.00037 2.93955 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D69 2.08166 -0.00011 -0.00030 0.00128 0.00098 2.08264 D70 -2.19050 -0.00017 -0.00027 0.00142 0.00115 -2.18936 D71 -2.08158 0.00011 0.00030 -0.00129 -0.00099 -2.08257 D72 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D73 2.01107 -0.00006 0.00003 0.00013 0.00016 2.01123 D74 2.19058 0.00017 0.00027 -0.00143 -0.00116 2.18942 D75 -2.01098 0.00006 -0.00003 -0.00015 -0.00018 -2.01115 D76 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00004 D77 1.92596 0.00003 0.00017 0.00056 0.00074 1.92669 D78 -2.13895 0.00011 0.00010 0.00121 0.00131 -2.13764 D79 -0.11335 0.00027 0.00014 0.00105 0.00119 -0.11217 D80 -1.92595 -0.00003 -0.00017 -0.00056 -0.00074 -1.92669 D81 2.13895 -0.00011 -0.00010 -0.00121 -0.00131 2.13764 D82 0.11336 -0.00027 -0.00014 -0.00105 -0.00119 0.11217 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.005835 0.001800 NO RMS Displacement 0.001357 0.001200 NO Predicted change in Energy=-6.088638D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632127 0.688932 -0.944349 2 6 0 1.036133 1.366014 0.319958 3 6 0 1.036035 -1.366014 0.320207 4 6 0 -0.632159 -0.689039 -0.944243 5 1 0 -0.253203 1.433983 -1.614884 6 1 0 -0.253255 -1.434209 -1.614658 7 6 0 0.627100 0.715422 1.452908 8 1 0 0.131872 1.242156 2.263329 9 6 0 0.627045 -0.715187 1.453038 10 1 0 0.131774 -1.241736 2.263551 11 1 0 0.875188 -2.437858 0.205399 12 1 0 0.875370 2.437851 0.204962 13 6 0 2.088379 -0.771118 -0.582932 14 1 0 3.075430 -1.135650 -0.222847 15 1 0 1.994579 -1.156494 -1.614996 16 6 0 2.088417 0.770879 -0.583092 17 1 0 3.075499 1.135438 -0.223120 18 1 0 1.994599 1.156044 -1.615233 19 6 0 -2.389815 0.000086 0.371623 20 1 0 -2.227277 0.000163 1.457226 21 1 0 -3.434220 0.000086 0.035541 22 8 0 -1.730552 1.164984 -0.196894 23 8 0 -1.730608 -1.164928 -0.196721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.933372 2.732028 0.000000 4 C 1.377971 2.933367 2.200000 0.000000 5 H 1.071588 2.326073 3.639601 2.258449 0.000000 6 H 2.258448 3.639575 2.326075 1.071588 2.868192 7 C 2.707987 1.368997 2.404707 3.050340 3.271484 8 H 3.343493 2.147025 3.375764 3.821226 3.902001 9 C 3.050332 2.404708 1.368997 2.707994 3.847845 10 H 3.821210 3.375764 2.147026 3.343503 4.727572 11 H 3.656601 3.808998 1.089909 2.579174 4.424686 12 H 2.579182 1.089909 3.809000 3.656604 2.365008 13 C 3.108620 2.547502 1.508969 2.745652 3.377928 14 H 4.194716 3.272873 2.122995 3.803431 4.429512 15 H 3.279474 3.320499 2.169727 2.751031 3.429736 16 C 2.745648 1.508969 2.547502 3.108588 2.643385 17 H 3.803423 2.122997 3.272900 4.194694 3.620275 18 H 2.750995 2.169726 3.320475 3.279393 2.264920 19 C 2.301251 3.688569 3.688539 2.301250 3.250750 20 H 2.964198 3.716016 3.715974 2.964196 3.923094 21 H 3.047363 4.683023 4.682995 3.047362 3.859901 22 O 1.411330 2.821718 3.785149 2.280877 2.065337 23 O 2.280878 3.785165 2.821695 1.411329 3.308814 6 7 8 9 10 6 H 0.000000 7 C 3.847843 0.000000 8 H 4.727582 1.086039 0.000000 9 C 3.271495 1.430609 2.175537 0.000000 10 H 3.902025 2.175537 2.483892 1.086039 0.000000 11 H 2.365017 3.400147 4.281366 2.141441 2.493866 12 H 4.424665 2.141440 2.493862 3.400148 4.281365 13 C 2.643369 2.913723 3.997798 2.506750 3.486008 14 H 3.620279 3.496991 4.527645 2.996659 3.854678 15 H 2.264925 3.845270 4.925911 3.387880 4.303538 16 C 3.377864 2.506755 3.486012 2.913730 3.997806 17 H 4.429454 2.996688 3.854706 3.497034 4.527694 18 H 3.429615 3.387874 4.303535 3.845257 4.925895 19 C 3.250754 3.283695 3.388243 3.283674 3.388204 20 H 3.923093 2.942632 2.785307 2.942601 2.785246 21 H 3.859908 4.360614 4.384380 4.360595 4.384343 22 O 3.308816 2.912469 3.086628 3.437381 3.913356 23 O 2.065339 3.437408 3.913404 2.912473 3.086633 11 12 13 14 15 11 H 0.000000 12 H 4.875708 0.000000 13 C 2.207106 3.519893 0.000000 14 H 2.592335 4.218198 1.112122 0.000000 15 H 2.491739 4.181410 1.105653 1.762598 0.000000 16 C 3.519891 2.207104 1.541996 2.176884 2.188240 17 H 4.218227 2.592316 2.176884 2.271088 2.891134 18 H 4.181377 2.491749 2.188240 2.891159 2.312538 19 C 4.078167 4.078223 4.643290 5.613572 4.950479 20 H 4.139603 4.139675 4.835494 5.677273 5.347941 21 H 4.954132 4.954187 5.610380 6.613033 5.790838 22 O 4.464549 2.927885 4.299041 5.328326 4.612686 23 O 2.927836 4.464581 3.858614 4.806198 3.986049 16 17 18 19 20 16 C 0.000000 17 H 1.112122 0.000000 18 H 1.105654 1.762597 0.000000 19 C 4.643292 5.613591 4.950447 0.000000 20 H 4.835506 5.677310 5.347926 1.097703 0.000000 21 H 5.610379 6.613046 5.790801 1.097148 1.864912 22 O 3.858626 4.806214 3.986041 1.454244 2.083184 23 O 4.299021 5.328325 4.612620 1.454245 2.083185 21 22 23 21 H 0.000000 22 O 2.076896 0.000000 23 O 2.076896 2.329913 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 0.636006 -0.688993 -0.971946 2 6 0 -1.014960 -1.366016 0.314891 3 6 0 -1.014935 1.366012 0.314917 4 6 0 0.636001 0.688979 -0.971953 5 1 0 0.248057 -1.434109 -1.637228 6 1 0 0.248033 1.434083 -1.637236 7 6 0 -0.590640 -0.715320 1.442145 8 1 0 -0.084468 -1.241974 2.245828 9 6 0 -0.590623 0.715289 1.442158 10 1 0 -0.084436 1.241918 2.245847 11 1 0 -0.855688 2.437851 0.197853 12 1 0 -0.855740 -2.437858 0.197816 13 6 0 -2.079396 0.771014 -0.573840 14 1 0 -3.061491 1.135550 -0.200451 15 1 0 -1.999592 1.156308 -1.607111 16 6 0 -2.079394 -0.770982 -0.573874 17 1 0 -3.061500 -1.135538 -0.200538 18 1 0 -1.999551 -1.156230 -1.607160 19 6 0 2.411335 0.000008 0.320045 20 1 0 2.263514 0.000016 1.407750 21 1 0 3.451093 0.000009 -0.030149 22 8 0 1.744466 -1.164954 -0.239397 23 8 0 1.744459 1.164958 -0.239414 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9497976 1.0796796 0.9905187 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0534666059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856031319034E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013666103 -0.005216044 -0.010408348 2 6 0.013691557 0.005472815 0.010403031 3 6 0.013691185 -0.005471728 0.010404059 4 6 -0.013664831 0.005215150 -0.010409152 5 1 -0.000060395 -0.000064543 0.000075934 6 1 -0.000060775 0.000064526 0.000075803 7 6 0.000083817 -0.000074172 -0.000090107 8 1 -0.000110375 0.000042860 0.000003353 9 6 0.000083794 0.000074268 -0.000090394 10 1 -0.000110483 -0.000042923 0.000003383 11 1 0.000089619 0.000007606 0.000049225 12 1 0.000089420 -0.000007693 0.000049138 13 6 0.000083954 0.000025844 0.000138731 14 1 -0.000022313 0.000040111 -0.000088139 15 1 -0.000035009 0.000007446 -0.000054895 16 6 0.000083865 -0.000025924 0.000138647 17 1 -0.000022275 -0.000040147 -0.000087966 18 1 -0.000034920 -0.000007438 -0.000054805 19 6 -0.000033877 -0.000000190 -0.000014069 20 1 0.000018223 0.000000035 0.000011095 21 1 0.000002626 -0.000000005 -0.000018989 22 8 -0.000048122 -0.000064444 -0.000017848 23 8 -0.000048584 0.000064590 -0.000017687 ------------------------------------------------------------------- Cartesian Forces: Max 0.013691557 RMS 0.004333993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017690415 RMS 0.002020031 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -7.73D-06 DEPred=-6.09D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-02 DXNew= 2.4000D+00 4.4476D-02 Trust test= 1.27D+00 RLast= 1.48D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00633 0.01212 0.01284 0.01615 0.02038 Eigenvalues --- 0.02191 0.02325 0.02416 0.02851 0.03264 Eigenvalues --- 0.03590 0.04127 0.04145 0.04332 0.04395 Eigenvalues --- 0.05022 0.05351 0.07199 0.07380 0.07596 Eigenvalues --- 0.07673 0.08238 0.08352 0.08683 0.08819 Eigenvalues --- 0.10109 0.10855 0.10998 0.11015 0.11411 Eigenvalues --- 0.11761 0.13121 0.13183 0.15117 0.15227 Eigenvalues --- 0.15956 0.20240 0.20935 0.25997 0.29757 Eigenvalues --- 0.31392 0.32610 0.32902 0.33020 0.33087 Eigenvalues --- 0.33193 0.33379 0.33382 0.33795 0.33874 Eigenvalues --- 0.34110 0.34652 0.35631 0.36215 0.36288 Eigenvalues --- 0.38449 0.45244 0.49638 0.53220 0.58816 Eigenvalues --- 0.636051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-2.09922036D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51248 -0.46562 -0.08391 0.03705 Iteration 1 RMS(Cart)= 0.00126769 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.01769 0.00000 0.00000 0.00000 4.15740 R2 2.60399 -0.00108 0.00105 -0.00034 0.00071 2.60469 R3 2.02501 -0.00011 -0.00053 -0.00004 -0.00057 2.02444 R4 2.66703 0.00003 0.00001 -0.00006 -0.00004 2.66698 R5 2.58703 0.00024 -0.00018 0.00004 -0.00014 2.58689 R6 2.05963 -0.00003 -0.00042 0.00020 -0.00021 2.05942 R7 2.85154 0.00028 -0.00006 0.00013 0.00007 2.85161 R8 4.15740 0.01769 0.00000 0.00000 0.00000 4.15740 R9 2.58703 0.00024 -0.00018 0.00004 -0.00014 2.58689 R10 2.05963 -0.00003 -0.00042 0.00020 -0.00021 2.05942 R11 2.85154 0.00028 -0.00006 0.00013 0.00007 2.85161 R12 2.02501 -0.00011 -0.00053 -0.00004 -0.00057 2.02444 R13 2.66703 0.00004 0.00001 -0.00005 -0.00004 2.66698 R14 2.05232 0.00007 0.00014 0.00018 0.00032 2.05264 R15 2.70346 0.00061 -0.00064 0.00019 -0.00046 2.70300 R16 2.05232 0.00007 0.00014 0.00018 0.00032 2.05264 R17 2.10161 -0.00006 0.00026 -0.00036 -0.00009 2.10151 R18 2.08938 0.00005 -0.00008 0.00021 0.00013 2.08952 R19 2.91395 0.00058 0.00008 -0.00072 -0.00063 2.91332 R20 2.10161 -0.00006 0.00026 -0.00036 -0.00009 2.10151 R21 2.08938 0.00005 -0.00008 0.00021 0.00013 2.08952 R22 2.07436 0.00001 0.00002 0.00002 0.00003 2.07439 R23 2.07331 0.00000 -0.00003 0.00001 -0.00002 2.07329 R24 2.74812 -0.00007 -0.00005 -0.00006 -0.00012 2.74801 R25 2.74812 -0.00007 -0.00005 -0.00006 -0.00012 2.74801 A1 1.88361 -0.00095 -0.00014 0.00001 -0.00012 1.88349 A2 1.44797 0.00049 0.00050 -0.00072 -0.00022 1.44775 A3 1.75382 0.00045 0.00050 0.00047 0.00097 1.75479 A4 2.33968 -0.00001 -0.00017 0.00026 0.00009 2.33977 A5 1.91479 0.00015 -0.00027 0.00008 -0.00019 1.91460 A6 1.95205 -0.00009 0.00010 -0.00019 -0.00009 1.95196 A7 1.67375 0.00029 -0.00039 -0.00074 -0.00113 1.67262 A8 1.70134 -0.00059 0.00116 0.00077 0.00193 1.70327 A9 1.63434 0.00039 -0.00020 -0.00001 -0.00022 1.63412 A10 2.10668 0.00024 -0.00033 -0.00005 -0.00038 2.10630 A11 2.11320 -0.00053 0.00024 0.00046 0.00070 2.11390 A12 2.01261 0.00025 -0.00010 -0.00040 -0.00050 2.01211 A13 1.67375 0.00029 -0.00039 -0.00074 -0.00113 1.67262 A14 1.70134 -0.00059 0.00116 0.00077 0.00193 1.70327 A15 1.63434 0.00039 -0.00020 -0.00001 -0.00022 1.63412 A16 2.10668 0.00024 -0.00033 -0.00005 -0.00038 2.10630 A17 2.11319 -0.00053 0.00025 0.00046 0.00071 2.11390 A18 2.01261 0.00025 -0.00010 -0.00040 -0.00050 2.01211 A19 1.88362 -0.00095 -0.00014 0.00001 -0.00013 1.88349 A20 2.33968 -0.00001 -0.00017 0.00026 0.00010 2.33977 A21 1.91479 0.00015 -0.00027 0.00008 -0.00019 1.91460 A22 1.44797 0.00049 0.00050 -0.00072 -0.00022 1.44775 A23 1.75380 0.00045 0.00051 0.00047 0.00097 1.75478 A24 1.95206 -0.00009 0.00010 -0.00019 -0.00009 1.95197 A25 2.12152 -0.00020 -0.00057 0.00003 -0.00053 2.12099 A26 2.06612 0.00033 0.00017 -0.00010 0.00007 2.06619 A27 2.07707 -0.00007 0.00025 -0.00004 0.00022 2.07728 A28 2.06612 0.00033 0.00017 -0.00010 0.00007 2.06619 A29 2.12152 -0.00020 -0.00057 0.00003 -0.00053 2.12099 A30 2.07707 -0.00007 0.00025 -0.00004 0.00022 2.07728 A31 1.87125 -0.00002 0.00067 0.00039 0.00106 1.87231 A32 1.94132 -0.00013 -0.00071 0.00018 -0.00053 1.94079 A33 1.97612 0.00029 -0.00002 0.00007 0.00006 1.97618 A34 1.83722 0.00004 -0.00001 -0.00010 -0.00012 1.83710 A35 1.90476 -0.00041 0.00011 -0.00012 -0.00001 1.90475 A36 1.92672 0.00019 0.00000 -0.00042 -0.00042 1.92630 A37 1.97612 0.00029 -0.00002 0.00007 0.00006 1.97618 A38 1.87125 -0.00002 0.00067 0.00039 0.00106 1.87231 A39 1.94132 -0.00013 -0.00071 0.00018 -0.00052 1.94079 A40 1.90476 -0.00041 0.00011 -0.00012 -0.00001 1.90475 A41 1.92672 0.00019 0.00000 -0.00042 -0.00042 1.92630 A42 1.83721 0.00004 -0.00001 -0.00010 -0.00012 1.83710 A43 2.03074 0.00002 0.00035 0.00004 0.00039 2.03113 A44 1.89594 -0.00008 -0.00011 0.00000 -0.00012 1.89582 A45 1.89594 -0.00008 -0.00011 0.00000 -0.00012 1.89582 A46 1.88787 0.00012 -0.00002 -0.00005 -0.00007 1.88781 A47 1.88787 0.00012 -0.00002 -0.00005 -0.00007 1.88781 A48 1.85817 -0.00012 -0.00013 0.00007 -0.00006 1.85811 A49 1.86469 -0.00007 0.00036 -0.00009 0.00027 1.86496 A50 1.86469 -0.00007 0.00036 -0.00009 0.00027 1.86495 D1 -1.00555 0.00018 -0.00003 -0.00044 -0.00047 -1.00602 D2 -3.13647 -0.00001 0.00015 -0.00038 -0.00022 -3.13669 D3 1.11980 -0.00025 0.00013 -0.00007 0.00006 1.11985 D4 2.93644 0.00016 -0.00001 -0.00047 -0.00048 2.93596 D5 0.80553 -0.00003 0.00018 -0.00041 -0.00023 0.80529 D6 -1.22139 -0.00027 0.00016 -0.00011 0.00005 -1.22135 D7 0.99906 0.00021 -0.00016 -0.00014 -0.00029 0.99877 D8 -1.13186 0.00002 0.00003 -0.00008 -0.00005 -1.13191 D9 3.12441 -0.00022 0.00001 0.00022 0.00023 3.12464 D10 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 D11 -1.70493 0.00026 -0.00052 0.00092 0.00040 -1.70453 D12 1.89554 0.00013 0.00039 0.00058 0.00097 1.89651 D13 1.70497 -0.00026 0.00051 -0.00093 -0.00041 1.70456 D14 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 D15 -2.68270 -0.00013 0.00091 -0.00034 0.00057 -2.68213 D16 -1.89551 -0.00013 -0.00039 -0.00058 -0.00098 -1.89649 D17 2.68272 0.00013 -0.00091 0.00034 -0.00057 2.68215 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.90972 0.00066 -0.00023 -0.00047 -0.00070 -1.91043 D20 0.07123 -0.00013 -0.00025 -0.00021 -0.00045 0.07077 D21 2.86274 -0.00003 -0.00099 0.00016 -0.00083 2.86191 D22 -1.78303 0.00048 0.00104 0.00112 0.00216 -1.78087 D23 1.15113 0.00082 0.00035 0.00049 0.00084 1.15197 D24 0.00299 0.00002 0.00209 0.00156 0.00365 0.00663 D25 2.93714 0.00037 0.00140 0.00093 0.00233 2.93948 D26 2.79213 -0.00006 0.00147 0.00151 0.00298 2.79511 D27 -0.55690 0.00028 0.00079 0.00088 0.00167 -0.55523 D28 -1.19949 -0.00080 -0.00025 0.00003 -0.00023 -1.19971 D29 2.98193 -0.00045 -0.00083 -0.00013 -0.00096 2.98097 D30 0.98204 -0.00043 -0.00083 -0.00033 -0.00116 0.98088 D31 0.53056 -0.00030 -0.00080 -0.00078 -0.00158 0.52898 D32 -1.57120 0.00005 -0.00138 -0.00094 -0.00232 -1.57352 D33 2.71209 0.00007 -0.00137 -0.00113 -0.00251 2.70958 D34 -2.94557 -0.00037 -0.00143 -0.00077 -0.00220 -2.94777 D35 1.23585 -0.00002 -0.00201 -0.00093 -0.00294 1.23291 D36 -0.76404 0.00000 -0.00201 -0.00112 -0.00313 -0.76718 D37 1.00551 -0.00018 0.00004 0.00044 0.00048 1.00599 D38 -2.93649 -0.00016 0.00001 0.00048 0.00049 -2.93600 D39 -0.99910 -0.00021 0.00016 0.00015 0.00030 -0.99879 D40 3.13643 0.00001 -0.00015 0.00038 0.00023 3.13666 D41 -0.80557 0.00003 -0.00018 0.00042 0.00024 -0.80532 D42 1.13182 -0.00002 -0.00003 0.00009 0.00006 1.13188 D43 -1.11983 0.00025 -0.00013 0.00008 -0.00005 -1.11988 D44 1.22135 0.00027 -0.00015 0.00011 -0.00004 1.22132 D45 -3.12444 0.00022 0.00000 -0.00022 -0.00022 -3.12466 D46 -1.15113 -0.00082 -0.00035 -0.00049 -0.00085 -1.15197 D47 1.78303 -0.00048 -0.00104 -0.00112 -0.00216 1.78087 D48 -2.93713 -0.00037 -0.00141 -0.00093 -0.00234 -2.93947 D49 -0.00298 -0.00002 -0.00209 -0.00156 -0.00365 -0.00663 D50 0.55691 -0.00028 -0.00079 -0.00088 -0.00167 0.55524 D51 -2.79212 0.00006 -0.00148 -0.00151 -0.00299 -2.79511 D52 -2.98198 0.00045 0.00084 0.00014 0.00097 -2.98100 D53 -0.98208 0.00043 0.00083 0.00033 0.00117 -0.98091 D54 1.19945 0.00080 0.00026 -0.00002 0.00024 1.19968 D55 1.57115 -0.00005 0.00138 0.00095 0.00233 1.57348 D56 -2.71214 -0.00007 0.00138 0.00114 0.00252 -2.70962 D57 -0.53061 0.00030 0.00080 0.00079 0.00159 -0.52902 D58 -1.23590 0.00002 0.00202 0.00093 0.00295 -1.23295 D59 0.76399 0.00000 0.00201 0.00113 0.00314 0.76714 D60 2.94552 0.00037 0.00144 0.00077 0.00221 2.94774 D61 -0.07123 0.00013 0.00025 0.00021 0.00045 -0.07078 D62 1.90971 -0.00066 0.00023 0.00047 0.00070 1.91042 D63 -2.86276 0.00003 0.00099 -0.00016 0.00083 -2.86193 D64 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D65 -2.93954 -0.00032 0.00077 0.00060 0.00137 -2.93817 D66 2.93955 0.00032 -0.00076 -0.00060 -0.00137 2.93818 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D68 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 D69 2.08264 -0.00012 0.00090 0.00045 0.00136 2.08400 D70 -2.18936 -0.00020 0.00095 0.00003 0.00098 -2.18838 D71 -2.08257 0.00012 -0.00091 -0.00046 -0.00137 -2.08394 D72 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D73 2.01123 -0.00008 0.00004 -0.00043 -0.00039 2.01084 D74 2.18942 0.00020 -0.00095 -0.00004 -0.00099 2.18843 D75 -2.01115 0.00008 -0.00005 0.00042 0.00037 -2.01078 D76 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D77 1.92669 0.00003 0.00013 0.00035 0.00049 1.92718 D78 -2.13764 0.00009 0.00048 0.00037 0.00085 -2.13678 D79 -0.11217 0.00023 0.00039 0.00032 0.00071 -0.11145 D80 -1.92669 -0.00003 -0.00013 -0.00035 -0.00049 -1.92718 D81 2.13764 -0.00009 -0.00048 -0.00037 -0.00085 2.13678 D82 0.11217 -0.00023 -0.00039 -0.00032 -0.00071 0.11146 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.005325 0.001800 NO RMS Displacement 0.001268 0.001200 NO Predicted change in Energy=-1.829434D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631776 0.689116 -0.943223 2 6 0 1.037066 1.365939 0.320453 3 6 0 1.036974 -1.365939 0.320701 4 6 0 -0.631809 -0.689229 -0.943113 5 1 0 -0.252992 1.434027 -1.613512 6 1 0 -0.253053 -1.434265 -1.613279 7 6 0 0.626888 0.715301 1.452870 8 1 0 0.129686 1.242321 2.262121 9 6 0 0.626836 -0.715068 1.452999 10 1 0 0.129590 -1.241906 2.262342 11 1 0 0.878007 -2.438078 0.207104 12 1 0 0.878178 2.438070 0.206667 13 6 0 2.088683 -0.770949 -0.583180 14 1 0 3.076437 -1.135454 -0.225155 15 1 0 1.993117 -1.155913 -1.615312 16 6 0 2.088722 0.770713 -0.583335 17 1 0 3.076505 1.135240 -0.225411 18 1 0 1.993148 1.155474 -1.615542 19 6 0 -2.390687 0.000090 0.371303 20 1 0 -2.229302 0.000171 1.457096 21 1 0 -3.434593 0.000089 0.033702 22 8 0 -1.730682 1.164910 -0.196354 23 8 0 -1.730740 -1.164853 -0.196172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.933510 2.731878 0.000000 4 C 1.378345 2.933506 2.200000 0.000000 5 H 1.071287 2.325748 3.639369 2.258573 0.000000 6 H 2.258572 3.639349 2.325750 1.071287 2.868292 7 C 2.706693 1.368921 2.404482 3.049223 3.270085 8 H 3.340673 2.146788 3.375693 3.818938 3.899196 9 C 3.049216 2.404483 1.368921 2.706698 3.846583 10 H 3.818923 3.375693 2.146788 3.340678 4.725382 11 H 3.658147 3.809028 1.089797 2.580895 4.425720 12 H 2.580901 1.089797 3.809030 3.658149 2.366579 13 C 3.108426 2.547300 1.509009 2.745415 3.377417 14 H 4.194701 3.273177 2.123792 3.803376 4.428868 15 H 3.278093 3.319783 2.169439 2.749524 3.428236 16 C 2.745412 1.509009 2.547300 3.108402 2.642892 17 H 3.803370 2.123794 3.273198 4.194684 3.619620 18 H 2.749496 2.169439 3.319764 3.278032 2.263348 19 C 2.301413 3.690206 3.690183 2.301413 3.250447 20 H 2.964501 3.718392 3.718361 2.964500 3.923057 21 H 3.047117 4.684390 4.684369 3.047117 3.859025 22 O 1.411307 2.822752 3.785824 2.281009 2.065025 23 O 2.281010 3.785836 2.822735 1.411307 3.308590 6 7 8 9 10 6 H 0.000000 7 C 3.846582 0.000000 8 H 4.725392 1.086208 0.000000 9 C 3.270093 1.430368 2.175594 0.000000 10 H 3.899212 2.175594 2.484227 1.086208 0.000000 11 H 2.366586 3.399822 4.281170 2.141053 2.492982 12 H 4.425704 2.141052 2.492980 3.399823 4.281169 13 C 2.642880 2.913980 3.998333 2.507219 3.486666 14 H 3.619624 3.498764 4.530309 2.998912 3.857834 15 H 2.263352 3.844706 4.925281 3.387566 4.303060 16 C 3.377368 2.507222 3.486669 2.913986 3.998339 17 H 4.428824 2.998933 3.857853 3.498797 4.530347 18 H 3.428144 3.387562 4.303058 3.844695 4.925268 19 C 3.250449 3.284368 3.386829 3.284351 3.386795 20 H 3.923056 2.944359 2.784929 2.944335 2.784878 21 H 3.859030 4.361330 4.383273 4.361314 4.383240 22 O 3.308591 2.912082 3.084000 3.436942 3.911337 23 O 2.065026 3.436965 3.911378 2.912085 3.084000 11 12 13 14 15 11 H 0.000000 12 H 4.876148 0.000000 13 C 2.206719 3.519514 0.000000 14 H 2.591674 4.217688 1.112072 0.000000 15 H 2.491710 4.180838 1.105724 1.762537 0.000000 16 C 3.519512 2.206717 1.541661 2.176545 2.187694 17 H 4.217709 2.591659 2.176545 2.270694 2.890491 18 H 4.180813 2.491717 2.187694 2.890509 2.311388 19 C 4.081174 4.081217 4.644382 5.615573 4.949820 20 H 4.142813 4.142868 4.837597 5.680711 5.348368 21 H 4.957141 4.957183 5.610848 6.614377 5.789268 22 O 4.466493 2.930786 4.299387 5.329249 4.611544 23 O 2.930749 4.466518 3.859135 4.807354 3.985116 16 17 18 19 20 16 C 0.000000 17 H 1.112072 0.000000 18 H 1.105725 1.762537 0.000000 19 C 4.644383 5.615587 4.949796 0.000000 20 H 4.837606 5.680739 5.348357 1.097721 0.000000 21 H 5.610847 6.614386 5.789240 1.097139 1.865148 22 O 3.859144 4.807366 3.985109 1.454183 2.083059 23 O 4.299372 5.329248 4.611493 1.454183 2.083060 21 22 23 21 H 0.000000 22 O 2.076788 0.000000 23 O 2.076788 2.329763 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 0.635471 -0.689177 -0.971243 2 6 0 -1.015702 -1.365941 0.315466 3 6 0 -1.015684 1.365938 0.315487 4 6 0 0.635467 0.689167 -0.971247 5 1 0 0.247468 -1.434155 -1.636163 6 1 0 0.247450 1.434137 -1.636168 7 6 0 -0.589909 -0.715197 1.442044 8 1 0 -0.081539 -1.242137 2.244380 9 6 0 -0.589896 0.715171 1.442054 10 1 0 -0.081510 1.242090 2.244394 11 1 0 -0.858334 2.438072 0.199611 12 1 0 -0.858374 -2.438077 0.199580 13 6 0 -2.079785 0.770843 -0.573703 14 1 0 -3.062500 1.135352 -0.202071 15 1 0 -1.998525 1.155725 -1.607090 16 6 0 -2.079783 -0.770818 -0.573730 17 1 0 -3.062507 -1.135342 -0.202138 18 1 0 -1.998494 -1.155663 -1.607129 19 6 0 2.412387 0.000006 0.318756 20 1 0 2.266046 0.000011 1.406679 21 1 0 3.451521 0.000007 -0.033261 22 8 0 1.744622 -1.164880 -0.239614 23 8 0 1.744617 1.164883 -0.239626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9503815 1.0794940 0.9902699 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0534615511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856240655543E-02 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013750969 -0.005655657 -0.010356892 2 6 0.013814906 0.005495525 0.010394149 3 6 0.013814529 -0.005494494 0.010395106 4 6 -0.013750143 0.005654666 -0.010357608 5 1 -0.000003781 0.000025609 -0.000013521 6 1 -0.000004017 -0.000025656 -0.000013630 7 6 -0.000017075 0.000104167 -0.000016163 8 1 -0.000016164 -0.000003774 0.000009077 9 6 -0.000017198 -0.000104144 -0.000016295 10 1 -0.000016125 0.000003754 0.000009135 11 1 0.000012873 -0.000054555 -0.000012249 12 1 0.000012755 0.000054513 -0.000012334 13 6 0.000055294 -0.000110329 0.000102016 14 1 -0.000059053 -0.000005441 -0.000031506 15 1 -0.000007650 -0.000029802 -0.000055942 16 6 0.000055270 0.000110303 0.000101990 17 1 -0.000059025 0.000005414 -0.000031419 18 1 -0.000007585 0.000029822 -0.000055923 19 6 0.000025097 -0.000000061 -0.000013359 20 1 -0.000008311 0.000000000 0.000007883 21 1 -0.000012847 0.000000009 0.000004472 22 8 -0.000030330 -0.000001730 -0.000018490 23 8 -0.000030450 0.000001861 -0.000018496 ------------------------------------------------------------------- Cartesian Forces: Max 0.013814906 RMS 0.004365454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017732268 RMS 0.002024545 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -2.09D-06 DEPred=-1.83D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 2.4000D+00 4.1547D-02 Trust test= 1.14D+00 RLast= 1.38D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00633 0.01155 0.01212 0.01524 0.01991 Eigenvalues --- 0.02191 0.02364 0.02416 0.02785 0.03265 Eigenvalues --- 0.03590 0.04114 0.04145 0.04277 0.04395 Eigenvalues --- 0.05022 0.05351 0.07171 0.07377 0.07579 Eigenvalues --- 0.07671 0.08241 0.08273 0.08680 0.08975 Eigenvalues --- 0.10132 0.10577 0.10879 0.10994 0.11410 Eigenvalues --- 0.11760 0.13156 0.13193 0.15112 0.15347 Eigenvalues --- 0.15956 0.20244 0.21101 0.26441 0.29757 Eigenvalues --- 0.31677 0.32902 0.32903 0.33020 0.33193 Eigenvalues --- 0.33226 0.33375 0.33382 0.33809 0.33903 Eigenvalues --- 0.34351 0.35203 0.35633 0.36215 0.36230 Eigenvalues --- 0.38449 0.46902 0.49639 0.53333 0.59888 Eigenvalues --- 0.638241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.04790408D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14153 -0.15617 0.00947 0.00118 0.00400 Iteration 1 RMS(Cart)= 0.00034319 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.01773 0.00000 0.00000 0.00000 4.15740 R2 2.60469 -0.00129 0.00010 -0.00008 0.00002 2.60471 R3 2.02444 0.00002 -0.00009 0.00010 0.00001 2.02445 R4 2.66698 0.00004 0.00000 0.00004 0.00004 2.66703 R5 2.58689 0.00032 -0.00001 -0.00009 -0.00009 2.58679 R6 2.05942 0.00005 -0.00001 0.00013 0.00012 2.05954 R7 2.85161 0.00023 0.00000 -0.00009 -0.00009 2.85152 R8 4.15740 0.01773 0.00000 0.00000 0.00000 4.15740 R9 2.58689 0.00032 -0.00001 -0.00009 -0.00009 2.58679 R10 2.05942 0.00005 -0.00001 0.00013 0.00012 2.05954 R11 2.85161 0.00023 0.00000 -0.00009 -0.00009 2.85152 R12 2.02444 0.00002 -0.00009 0.00010 0.00001 2.02445 R13 2.66698 0.00004 0.00000 0.00004 0.00004 2.66703 R14 2.05264 0.00001 0.00005 0.00001 0.00006 2.05270 R15 2.70300 0.00076 -0.00003 0.00016 0.00013 2.70313 R16 2.05264 0.00001 0.00005 0.00001 0.00006 2.05270 R17 2.10151 -0.00006 -0.00005 -0.00013 -0.00017 2.10134 R18 2.08952 0.00006 0.00004 0.00016 0.00020 2.08971 R19 2.91332 0.00078 -0.00006 0.00040 0.00034 2.91366 R20 2.10151 -0.00006 -0.00005 -0.00013 -0.00017 2.10134 R21 2.08952 0.00006 0.00004 0.00016 0.00020 2.08972 R22 2.07439 0.00001 0.00001 0.00001 0.00002 2.07441 R23 2.07329 0.00001 0.00000 0.00003 0.00003 2.07332 R24 2.74801 -0.00007 -0.00003 0.00001 -0.00002 2.74799 R25 2.74801 -0.00007 -0.00003 0.00001 -0.00002 2.74799 A1 1.88349 -0.00090 -0.00003 0.00003 0.00000 1.88349 A2 1.44775 0.00048 0.00006 -0.00025 -0.00018 1.44756 A3 1.75479 0.00038 0.00012 0.00027 0.00039 1.75519 A4 2.33977 -0.00002 0.00001 0.00009 0.00010 2.33987 A5 1.91460 0.00018 -0.00003 0.00001 -0.00002 1.91458 A6 1.95196 -0.00011 -0.00003 -0.00011 -0.00014 1.95182 A7 1.67262 0.00029 -0.00012 -0.00033 -0.00045 1.67216 A8 1.70327 -0.00058 0.00012 0.00027 0.00039 1.70367 A9 1.63412 0.00038 -0.00002 0.00012 0.00010 1.63422 A10 2.10630 0.00025 -0.00004 0.00003 -0.00001 2.10629 A11 2.11390 -0.00053 0.00012 0.00013 0.00025 2.11415 A12 2.01211 0.00025 -0.00008 -0.00017 -0.00024 2.01187 A13 1.67262 0.00029 -0.00012 -0.00033 -0.00045 1.67217 A14 1.70327 -0.00058 0.00012 0.00027 0.00039 1.70366 A15 1.63412 0.00038 -0.00002 0.00012 0.00010 1.63422 A16 2.10630 0.00025 -0.00004 0.00003 -0.00001 2.10629 A17 2.11390 -0.00053 0.00012 0.00013 0.00025 2.11415 A18 2.01211 0.00025 -0.00008 -0.00017 -0.00024 2.01187 A19 1.88349 -0.00090 -0.00003 0.00003 0.00000 1.88349 A20 2.33977 -0.00002 0.00001 0.00009 0.00010 2.33987 A21 1.91460 0.00018 -0.00003 0.00001 -0.00002 1.91458 A22 1.44775 0.00048 0.00006 -0.00025 -0.00018 1.44757 A23 1.75478 0.00038 0.00012 0.00028 0.00040 1.75517 A24 1.95197 -0.00011 -0.00003 -0.00011 -0.00014 1.95183 A25 2.12099 -0.00015 -0.00006 0.00006 0.00001 2.12100 A26 2.06619 0.00031 -0.00002 0.00002 0.00000 2.06619 A27 2.07728 -0.00010 0.00001 -0.00006 -0.00005 2.07723 A28 2.06619 0.00031 -0.00002 0.00002 0.00000 2.06619 A29 2.12099 -0.00015 -0.00006 0.00006 0.00001 2.12100 A30 2.07728 -0.00010 0.00001 -0.00006 -0.00005 2.07723 A31 1.87231 -0.00009 0.00019 -0.00006 0.00014 1.87244 A32 1.94079 -0.00011 -0.00008 -0.00013 -0.00021 1.94058 A33 1.97618 0.00029 -0.00001 -0.00003 -0.00004 1.97614 A34 1.83710 0.00004 -0.00002 -0.00009 -0.00011 1.83699 A35 1.90475 -0.00034 0.00001 0.00026 0.00027 1.90502 A36 1.92630 0.00017 -0.00008 0.00005 -0.00002 1.92628 A37 1.97618 0.00029 -0.00001 -0.00003 -0.00004 1.97614 A38 1.87231 -0.00009 0.00019 -0.00006 0.00014 1.87244 A39 1.94079 -0.00011 -0.00008 -0.00013 -0.00021 1.94058 A40 1.90475 -0.00034 0.00001 0.00026 0.00027 1.90502 A41 1.92630 0.00017 -0.00008 0.00005 -0.00002 1.92628 A42 1.83710 0.00004 -0.00002 -0.00009 -0.00011 1.83699 A43 2.03113 -0.00001 0.00004 -0.00007 -0.00003 2.03110 A44 1.89582 -0.00006 -0.00001 0.00003 0.00002 1.89584 A45 1.89582 -0.00006 -0.00001 0.00003 0.00002 1.89584 A46 1.88781 0.00013 -0.00001 0.00002 0.00001 1.88782 A47 1.88781 0.00013 -0.00001 0.00002 0.00001 1.88782 A48 1.85811 -0.00014 -0.00001 -0.00001 -0.00002 1.85809 A49 1.86496 -0.00010 0.00004 0.00000 0.00004 1.86500 A50 1.86495 -0.00010 0.00004 0.00000 0.00004 1.86499 D1 -1.00602 0.00018 -0.00008 -0.00012 -0.00020 -1.00622 D2 -3.13669 -0.00002 -0.00004 -0.00013 -0.00017 -3.13686 D3 1.11985 -0.00026 0.00002 -0.00002 0.00001 1.11986 D4 2.93596 0.00018 -0.00010 -0.00014 -0.00024 2.93572 D5 0.80529 -0.00002 -0.00006 -0.00015 -0.00021 0.80508 D6 -1.22135 -0.00026 0.00000 -0.00004 -0.00004 -1.22138 D7 0.99877 0.00023 -0.00007 0.00003 -0.00005 0.99872 D8 -1.13191 0.00003 -0.00003 0.00002 -0.00001 -1.13192 D9 3.12464 -0.00020 0.00003 0.00013 0.00016 3.12480 D10 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D11 -1.70453 0.00023 -0.00007 0.00028 0.00022 -1.70431 D12 1.89651 0.00009 0.00011 0.00034 0.00045 1.89696 D13 1.70456 -0.00023 0.00007 -0.00029 -0.00022 1.70434 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D15 -2.68213 -0.00014 0.00018 0.00005 0.00023 -2.68190 D16 -1.89649 -0.00009 -0.00011 -0.00034 -0.00045 -1.89694 D17 2.68215 0.00014 -0.00018 -0.00005 -0.00023 2.68192 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.91043 0.00064 -0.00004 -0.00019 -0.00022 -1.91065 D20 0.07077 -0.00012 -0.00002 -0.00002 -0.00004 0.07073 D21 2.86191 -0.00001 -0.00015 -0.00001 -0.00015 2.86176 D22 -1.78087 0.00043 0.00043 0.00009 0.00052 -1.78035 D23 1.15197 0.00078 0.00012 0.00017 0.00028 1.15225 D24 0.00663 -0.00002 0.00049 0.00021 0.00070 0.00733 D25 2.93948 0.00033 0.00017 0.00029 0.00046 2.93993 D26 2.79511 -0.00010 0.00051 0.00014 0.00064 2.79576 D27 -0.55523 0.00025 0.00019 0.00021 0.00041 -0.55483 D28 -1.19971 -0.00075 -0.00004 0.00008 0.00004 -1.19967 D29 2.98097 -0.00045 -0.00018 -0.00018 -0.00036 2.98061 D30 0.98088 -0.00039 -0.00022 0.00003 -0.00019 0.98069 D31 0.52898 -0.00026 -0.00018 -0.00021 -0.00039 0.52859 D32 -1.57352 0.00005 -0.00032 -0.00047 -0.00079 -1.57431 D33 2.70958 0.00011 -0.00036 -0.00027 -0.00062 2.70896 D34 -2.94777 -0.00032 -0.00015 -0.00025 -0.00040 -2.94818 D35 1.23291 -0.00002 -0.00029 -0.00051 -0.00080 1.23210 D36 -0.76718 0.00004 -0.00033 -0.00031 -0.00064 -0.76781 D37 1.00599 -0.00018 0.00008 0.00012 0.00020 1.00619 D38 -2.93600 -0.00018 0.00011 0.00014 0.00025 -2.93575 D39 -0.99879 -0.00023 0.00007 -0.00002 0.00005 -0.99874 D40 3.13666 0.00002 0.00004 0.00013 0.00017 3.13683 D41 -0.80532 0.00002 0.00006 0.00015 0.00022 -0.80511 D42 1.13188 -0.00003 0.00003 -0.00001 0.00002 1.13190 D43 -1.11988 0.00026 -0.00002 0.00002 0.00000 -1.11989 D44 1.22132 0.00026 0.00000 0.00004 0.00004 1.22136 D45 -3.12466 0.00020 -0.00003 -0.00012 -0.00015 -3.12482 D46 -1.15197 -0.00078 -0.00012 -0.00017 -0.00028 -1.15226 D47 1.78087 -0.00043 -0.00043 -0.00009 -0.00052 1.78034 D48 -2.93947 -0.00033 -0.00017 -0.00029 -0.00046 -2.93993 D49 -0.00663 0.00002 -0.00049 -0.00021 -0.00070 -0.00733 D50 0.55524 -0.00025 -0.00019 -0.00021 -0.00041 0.55483 D51 -2.79511 0.00010 -0.00051 -0.00014 -0.00065 -2.79576 D52 -2.98100 0.00045 0.00018 0.00018 0.00036 -2.98064 D53 -0.98091 0.00039 0.00022 -0.00003 0.00019 -0.98072 D54 1.19968 0.00075 0.00004 -0.00008 -0.00004 1.19964 D55 1.57348 -0.00005 0.00032 0.00048 0.00080 1.57428 D56 -2.70962 -0.00011 0.00036 0.00027 0.00063 -2.70899 D57 -0.52902 0.00026 0.00018 0.00022 0.00040 -0.52862 D58 -1.23295 0.00002 0.00029 0.00052 0.00081 -1.23214 D59 0.76714 -0.00004 0.00033 0.00031 0.00064 0.76778 D60 2.94774 0.00032 0.00015 0.00026 0.00041 2.94815 D61 -0.07078 0.00012 0.00002 0.00002 0.00004 -0.07074 D62 1.91042 -0.00064 0.00004 0.00019 0.00022 1.91064 D63 -2.86193 0.00001 0.00015 0.00001 0.00016 -2.86177 D64 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -2.93817 -0.00033 0.00032 -0.00009 0.00023 -2.93794 D66 2.93818 0.00033 -0.00032 0.00009 -0.00023 2.93795 D67 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D68 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D69 2.08400 -0.00016 0.00024 0.00008 0.00032 2.08432 D70 -2.18838 -0.00021 0.00018 0.00015 0.00033 -2.18805 D71 -2.08394 0.00016 -0.00025 -0.00009 -0.00033 -2.08428 D72 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 D73 2.01084 -0.00005 -0.00007 0.00006 0.00000 2.01083 D74 2.18843 0.00021 -0.00018 -0.00016 -0.00034 2.18809 D75 -2.01078 0.00005 0.00006 -0.00007 -0.00001 -2.01079 D76 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D77 1.92718 0.00004 0.00001 0.00007 0.00008 1.92726 D78 -2.13678 0.00007 0.00005 0.00001 0.00006 -2.13672 D79 -0.11145 0.00021 0.00003 0.00003 0.00007 -0.11139 D80 -1.92718 -0.00004 -0.00001 -0.00007 -0.00008 -1.92726 D81 2.13678 -0.00007 -0.00005 -0.00001 -0.00006 2.13672 D82 0.11146 -0.00021 -0.00003 -0.00003 -0.00007 0.11139 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001400 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-1.874502D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 -DE/DX = 0.0177 ! ! R2 R(1,4) 1.3783 -DE/DX = -0.0013 ! ! R3 R(1,5) 1.0713 -DE/DX = 0.0 ! ! R4 R(1,22) 1.4113 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3689 -DE/DX = 0.0003 ! ! R6 R(2,12) 1.0898 -DE/DX = 0.0001 ! ! R7 R(2,16) 1.509 -DE/DX = 0.0002 ! ! R8 R(3,4) 2.2 -DE/DX = 0.0177 ! ! R9 R(3,9) 1.3689 -DE/DX = 0.0003 ! ! R10 R(3,11) 1.0898 -DE/DX = 0.0001 ! ! R11 R(3,13) 1.509 -DE/DX = 0.0002 ! ! R12 R(4,6) 1.0713 -DE/DX = 0.0 ! ! R13 R(4,23) 1.4113 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0862 -DE/DX = 0.0 ! ! R15 R(7,9) 1.4304 -DE/DX = 0.0008 ! ! R16 R(9,10) 1.0862 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1121 -DE/DX = -0.0001 ! ! R18 R(13,15) 1.1057 -DE/DX = 0.0001 ! ! R19 R(13,16) 1.5417 -DE/DX = 0.0008 ! ! R20 R(16,17) 1.1121 -DE/DX = -0.0001 ! ! R21 R(16,18) 1.1057 -DE/DX = 0.0001 ! ! R22 R(19,20) 1.0977 -DE/DX = 0.0 ! ! R23 R(19,21) 1.0971 -DE/DX = 0.0 ! ! R24 R(19,22) 1.4542 -DE/DX = -0.0001 ! ! R25 R(19,23) 1.4542 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 107.9158 -DE/DX = -0.0009 ! ! A2 A(2,1,5) 82.9498 -DE/DX = 0.0005 ! ! A3 A(2,1,22) 100.5423 -DE/DX = 0.0004 ! ! A4 A(4,1,5) 134.0592 -DE/DX = 0.0 ! ! A5 A(4,1,22) 109.6984 -DE/DX = 0.0002 ! ! A6 A(5,1,22) 111.8393 -DE/DX = -0.0001 ! ! A7 A(1,2,7) 95.834 -DE/DX = 0.0003 ! ! A8 A(1,2,12) 97.5904 -DE/DX = -0.0006 ! ! A9 A(1,2,16) 93.6283 -DE/DX = 0.0004 ! ! A10 A(7,2,12) 120.6821 -DE/DX = 0.0002 ! ! A11 A(7,2,16) 121.1176 -DE/DX = -0.0005 ! ! A12 A(12,2,16) 115.2854 -DE/DX = 0.0002 ! ! A13 A(4,3,9) 95.8342 -DE/DX = 0.0003 ! ! A14 A(4,3,11) 97.5901 -DE/DX = -0.0006 ! ! A15 A(4,3,13) 93.6285 -DE/DX = 0.0004 ! ! A16 A(9,3,11) 120.6822 -DE/DX = 0.0002 ! ! A17 A(9,3,13) 121.1174 -DE/DX = -0.0005 ! ! A18 A(11,3,13) 115.2856 -DE/DX = 0.0002 ! ! A19 A(1,4,3) 107.916 -DE/DX = -0.0009 ! ! A20 A(1,4,6) 134.0591 -DE/DX = 0.0 ! ! A21 A(1,4,23) 109.6985 -DE/DX = 0.0002 ! ! A22 A(3,4,6) 82.9499 -DE/DX = 0.0005 ! ! A23 A(3,4,23) 100.5413 -DE/DX = 0.0004 ! ! A24 A(6,4,23) 111.8395 -DE/DX = -0.0001 ! ! A25 A(2,7,8) 121.524 -DE/DX = -0.0002 ! ! A26 A(2,7,9) 118.384 -DE/DX = 0.0003 ! ! A27 A(8,7,9) 119.0196 -DE/DX = -0.0001 ! ! A28 A(3,9,7) 118.3839 -DE/DX = 0.0003 ! ! A29 A(3,9,10) 121.524 -DE/DX = -0.0002 ! ! A30 A(7,9,10) 119.0196 -DE/DX = -0.0001 ! ! A31 A(3,13,14) 107.2752 -DE/DX = -0.0001 ! ! A32 A(3,13,15) 111.1992 -DE/DX = -0.0001 ! ! A33 A(3,13,16) 113.2267 -DE/DX = 0.0003 ! ! A34 A(14,13,15) 105.2581 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.1342 -DE/DX = -0.0003 ! ! A36 A(15,13,16) 110.369 -DE/DX = 0.0002 ! ! A37 A(2,16,13) 113.2267 -DE/DX = 0.0003 ! ! A38 A(2,16,17) 107.2754 -DE/DX = -0.0001 ! ! A39 A(2,16,18) 111.1992 -DE/DX = -0.0001 ! ! A40 A(13,16,17) 109.1342 -DE/DX = -0.0003 ! ! A41 A(13,16,18) 110.369 -DE/DX = 0.0002 ! ! A42 A(17,16,18) 105.258 -DE/DX = 0.0 ! ! A43 A(20,19,21) 116.3755 -DE/DX = 0.0 ! ! A44 A(20,19,22) 108.6226 -DE/DX = -0.0001 ! ! A45 A(20,19,23) 108.6227 -DE/DX = -0.0001 ! ! A46 A(21,19,22) 108.1634 -DE/DX = 0.0001 ! ! A47 A(21,19,23) 108.1633 -DE/DX = 0.0001 ! ! A48 A(22,19,23) 106.4621 -DE/DX = -0.0001 ! ! A49 A(1,22,19) 106.8541 -DE/DX = -0.0001 ! ! A50 A(4,23,19) 106.854 -DE/DX = -0.0001 ! ! D1 D(4,1,2,7) -57.6408 -DE/DX = 0.0002 ! ! D2 D(4,1,2,12) -179.7193 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 64.1628 -DE/DX = -0.0003 ! ! D4 D(5,1,2,7) 168.2184 -DE/DX = 0.0002 ! ! D5 D(5,1,2,12) 46.1399 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -69.978 -DE/DX = -0.0003 ! ! D7 D(22,1,2,7) 57.225 -DE/DX = 0.0002 ! ! D8 D(22,1,2,12) -64.8535 -DE/DX = 0.0 ! ! D9 D(22,1,2,16) 179.0287 -DE/DX = -0.0002 ! ! D10 D(2,1,4,3) 0.0011 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -97.6623 -DE/DX = 0.0002 ! ! D12 D(2,1,4,23) 108.6621 -DE/DX = 0.0001 ! ! D13 D(5,1,4,3) 97.6642 -DE/DX = -0.0002 ! ! D14 D(5,1,4,6) 0.0007 -DE/DX = 0.0 ! ! D15 D(5,1,4,23) -153.6748 -DE/DX = -0.0001 ! ! D16 D(22,1,4,3) -108.6608 -DE/DX = -0.0001 ! ! D17 D(22,1,4,6) 153.6758 -DE/DX = 0.0001 ! ! D18 D(22,1,4,23) 0.0002 -DE/DX = 0.0 ! ! D19 D(2,1,22,19) -109.4594 -DE/DX = 0.0006 ! ! D20 D(4,1,22,19) 4.055 -DE/DX = -0.0001 ! ! D21 D(5,1,22,19) 163.9756 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) -102.0363 -DE/DX = 0.0004 ! ! D23 D(1,2,7,9) 66.0031 -DE/DX = 0.0008 ! ! D24 D(12,2,7,8) 0.3801 -DE/DX = 0.0 ! ! D25 D(12,2,7,9) 168.4195 -DE/DX = 0.0003 ! ! D26 D(16,2,7,8) 160.1482 -DE/DX = -0.0001 ! ! D27 D(16,2,7,9) -31.8124 -DE/DX = 0.0002 ! ! D28 D(1,2,16,13) -68.7386 -DE/DX = -0.0007 ! ! D29 D(1,2,16,17) 170.7968 -DE/DX = -0.0004 ! ! D30 D(1,2,16,18) 56.2004 -DE/DX = -0.0004 ! ! D31 D(7,2,16,13) 30.3085 -DE/DX = -0.0003 ! ! D32 D(7,2,16,17) -90.156 -DE/DX = 0.0 ! ! D33 D(7,2,16,18) 155.2475 -DE/DX = 0.0001 ! ! D34 D(12,2,16,13) -168.8949 -DE/DX = -0.0003 ! ! D35 D(12,2,16,17) 70.6405 -DE/DX = 0.0 ! ! D36 D(12,2,16,18) -43.956 -DE/DX = 0.0 ! ! D37 D(9,3,4,1) 57.6389 -DE/DX = -0.0002 ! ! D38 D(9,3,4,6) -168.2203 -DE/DX = -0.0002 ! ! D39 D(9,3,4,23) -57.2267 -DE/DX = -0.0002 ! ! D40 D(11,3,4,1) 179.7175 -DE/DX = 0.0 ! ! D41 D(11,3,4,6) -46.1417 -DE/DX = 0.0 ! ! D42 D(11,3,4,23) 64.8519 -DE/DX = 0.0 ! ! D43 D(13,3,4,1) -64.1645 -DE/DX = 0.0003 ! ! D44 D(13,3,4,6) 69.9763 -DE/DX = 0.0003 ! ! D45 D(13,3,4,23) -179.0301 -DE/DX = 0.0002 ! ! D46 D(4,3,9,7) -66.0031 -DE/DX = -0.0008 ! ! D47 D(4,3,9,10) 102.0362 -DE/DX = -0.0004 ! ! D48 D(11,3,9,7) -168.4193 -DE/DX = -0.0003 ! ! D49 D(11,3,9,10) -0.38 -DE/DX = 0.0 ! ! D50 D(13,3,9,7) 31.8127 -DE/DX = -0.0002 ! ! D51 D(13,3,9,10) -160.148 -DE/DX = 0.0001 ! ! D52 D(4,3,13,14) -170.7987 -DE/DX = 0.0004 ! ! D53 D(4,3,13,15) -56.2023 -DE/DX = 0.0004 ! ! D54 D(4,3,13,16) 68.7368 -DE/DX = 0.0007 ! ! D55 D(9,3,13,14) 90.1538 -DE/DX = 0.0 ! ! D56 D(9,3,13,15) -155.2498 -DE/DX = -0.0001 ! ! D57 D(9,3,13,16) -30.3107 -DE/DX = 0.0003 ! ! D58 D(11,3,13,14) -70.6427 -DE/DX = 0.0 ! ! D59 D(11,3,13,15) 43.9538 -DE/DX = 0.0 ! ! D60 D(11,3,13,16) 168.8929 -DE/DX = 0.0003 ! ! D61 D(1,4,23,19) -4.0553 -DE/DX = 0.0001 ! ! D62 D(3,4,23,19) 109.4589 -DE/DX = -0.0006 ! ! D63 D(6,4,23,19) -163.9763 -DE/DX = 0.0 ! ! D64 D(2,7,9,3) 0.0003 -DE/DX = 0.0 ! ! D65 D(2,7,9,10) -168.3447 -DE/DX = -0.0003 ! ! D66 D(8,7,9,3) 168.3454 -DE/DX = 0.0003 ! ! D67 D(8,7,9,10) 0.0004 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0014 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 119.4043 -DE/DX = -0.0002 ! ! D70 D(3,13,16,18) -125.3849 -DE/DX = -0.0002 ! ! D71 D(14,13,16,2) -119.4012 -DE/DX = 0.0002 ! ! D72 D(14,13,16,17) 0.0016 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.2125 -DE/DX = -0.0001 ! ! D74 D(15,13,16,2) 125.3878 -DE/DX = 0.0002 ! ! D75 D(15,13,16,17) -115.2093 -DE/DX = 0.0001 ! ! D76 D(15,13,16,18) 0.0015 -DE/DX = 0.0 ! ! D77 D(20,19,22,1) 110.4192 -DE/DX = 0.0 ! ! D78 D(21,19,22,1) -122.4286 -DE/DX = 0.0001 ! ! D79 D(23,19,22,1) -6.3858 -DE/DX = 0.0002 ! ! D80 D(20,19,23,4) -110.4191 -DE/DX = 0.0 ! ! D81 D(21,19,23,4) 122.4287 -DE/DX = -0.0001 ! ! D82 D(22,19,23,4) 6.386 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631776 0.689116 -0.943223 2 6 0 1.037066 1.365939 0.320453 3 6 0 1.036974 -1.365939 0.320701 4 6 0 -0.631809 -0.689229 -0.943113 5 1 0 -0.252992 1.434027 -1.613512 6 1 0 -0.253053 -1.434265 -1.613279 7 6 0 0.626888 0.715301 1.452870 8 1 0 0.129686 1.242321 2.262121 9 6 0 0.626836 -0.715068 1.452999 10 1 0 0.129590 -1.241906 2.262342 11 1 0 0.878007 -2.438078 0.207104 12 1 0 0.878178 2.438070 0.206667 13 6 0 2.088683 -0.770949 -0.583180 14 1 0 3.076437 -1.135454 -0.225155 15 1 0 1.993117 -1.155913 -1.615312 16 6 0 2.088722 0.770713 -0.583335 17 1 0 3.076505 1.135240 -0.225411 18 1 0 1.993148 1.155474 -1.615542 19 6 0 -2.390687 0.000090 0.371303 20 1 0 -2.229302 0.000171 1.457096 21 1 0 -3.434593 0.000089 0.033702 22 8 0 -1.730682 1.164910 -0.196354 23 8 0 -1.730740 -1.164853 -0.196172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.933510 2.731878 0.000000 4 C 1.378345 2.933506 2.200000 0.000000 5 H 1.071287 2.325748 3.639369 2.258573 0.000000 6 H 2.258572 3.639349 2.325750 1.071287 2.868292 7 C 2.706693 1.368921 2.404482 3.049223 3.270085 8 H 3.340673 2.146788 3.375693 3.818938 3.899196 9 C 3.049216 2.404483 1.368921 2.706698 3.846583 10 H 3.818923 3.375693 2.146788 3.340678 4.725382 11 H 3.658147 3.809028 1.089797 2.580895 4.425720 12 H 2.580901 1.089797 3.809030 3.658149 2.366579 13 C 3.108426 2.547300 1.509009 2.745415 3.377417 14 H 4.194701 3.273177 2.123792 3.803376 4.428868 15 H 3.278093 3.319783 2.169439 2.749524 3.428236 16 C 2.745412 1.509009 2.547300 3.108402 2.642892 17 H 3.803370 2.123794 3.273198 4.194684 3.619620 18 H 2.749496 2.169439 3.319764 3.278032 2.263348 19 C 2.301413 3.690206 3.690183 2.301413 3.250447 20 H 2.964501 3.718392 3.718361 2.964500 3.923057 21 H 3.047117 4.684390 4.684369 3.047117 3.859025 22 O 1.411307 2.822752 3.785824 2.281009 2.065025 23 O 2.281010 3.785836 2.822735 1.411307 3.308590 6 7 8 9 10 6 H 0.000000 7 C 3.846582 0.000000 8 H 4.725392 1.086208 0.000000 9 C 3.270093 1.430368 2.175594 0.000000 10 H 3.899212 2.175594 2.484227 1.086208 0.000000 11 H 2.366586 3.399822 4.281170 2.141053 2.492982 12 H 4.425704 2.141052 2.492980 3.399823 4.281169 13 C 2.642880 2.913980 3.998333 2.507219 3.486666 14 H 3.619624 3.498764 4.530309 2.998912 3.857834 15 H 2.263352 3.844706 4.925281 3.387566 4.303060 16 C 3.377368 2.507222 3.486669 2.913986 3.998339 17 H 4.428824 2.998933 3.857853 3.498797 4.530347 18 H 3.428144 3.387562 4.303058 3.844695 4.925268 19 C 3.250449 3.284368 3.386829 3.284351 3.386795 20 H 3.923056 2.944359 2.784929 2.944335 2.784878 21 H 3.859030 4.361330 4.383273 4.361314 4.383240 22 O 3.308591 2.912082 3.084000 3.436942 3.911337 23 O 2.065026 3.436965 3.911378 2.912085 3.084000 11 12 13 14 15 11 H 0.000000 12 H 4.876148 0.000000 13 C 2.206719 3.519514 0.000000 14 H 2.591674 4.217688 1.112072 0.000000 15 H 2.491710 4.180838 1.105724 1.762537 0.000000 16 C 3.519512 2.206717 1.541661 2.176545 2.187694 17 H 4.217709 2.591659 2.176545 2.270694 2.890491 18 H 4.180813 2.491717 2.187694 2.890509 2.311388 19 C 4.081174 4.081217 4.644382 5.615573 4.949820 20 H 4.142813 4.142868 4.837597 5.680711 5.348368 21 H 4.957141 4.957183 5.610848 6.614377 5.789268 22 O 4.466493 2.930786 4.299387 5.329249 4.611544 23 O 2.930749 4.466518 3.859135 4.807354 3.985116 16 17 18 19 20 16 C 0.000000 17 H 1.112072 0.000000 18 H 1.105725 1.762537 0.000000 19 C 4.644383 5.615587 4.949796 0.000000 20 H 4.837606 5.680739 5.348357 1.097721 0.000000 21 H 5.610847 6.614386 5.789240 1.097139 1.865148 22 O 3.859144 4.807366 3.985109 1.454183 2.083059 23 O 4.299372 5.329248 4.611493 1.454183 2.083060 21 22 23 21 H 0.000000 22 O 2.076788 0.000000 23 O 2.076788 2.329763 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 0.635471 -0.689177 -0.971243 2 6 0 -1.015702 -1.365941 0.315466 3 6 0 -1.015684 1.365938 0.315487 4 6 0 0.635467 0.689167 -0.971247 5 1 0 0.247468 -1.434155 -1.636163 6 1 0 0.247450 1.434137 -1.636168 7 6 0 -0.589909 -0.715197 1.442044 8 1 0 -0.081539 -1.242137 2.244380 9 6 0 -0.589896 0.715171 1.442054 10 1 0 -0.081510 1.242090 2.244394 11 1 0 -0.858334 2.438072 0.199611 12 1 0 -0.858374 -2.438077 0.199580 13 6 0 -2.079785 0.770843 -0.573703 14 1 0 -3.062500 1.135352 -0.202071 15 1 0 -1.998525 1.155725 -1.607090 16 6 0 -2.079783 -0.770818 -0.573730 17 1 0 -3.062507 -1.135342 -0.202138 18 1 0 -1.998494 -1.155663 -1.607129 19 6 0 2.412387 0.000006 0.318756 20 1 0 2.266046 0.000011 1.406679 21 1 0 3.451521 0.000007 -0.033261 22 8 0 1.744622 -1.164880 -0.239614 23 8 0 1.744617 1.164883 -0.239626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9503815 1.0794940 0.9902699 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16763 -1.08730 -1.05801 -0.96545 -0.95408 Alpha occ. eigenvalues -- -0.94908 -0.87043 -0.80283 -0.79104 -0.76397 Alpha occ. eigenvalues -- -0.65928 -0.63371 -0.62285 -0.60043 -0.58296 Alpha occ. eigenvalues -- -0.56833 -0.55524 -0.53053 -0.50637 -0.49871 Alpha occ. eigenvalues -- -0.49243 -0.48473 -0.46346 -0.46266 -0.44427 Alpha occ. eigenvalues -- -0.43074 -0.42328 -0.39013 -0.31160 -0.30041 Alpha virt. eigenvalues -- 0.01775 0.02411 0.06101 0.08299 0.08726 Alpha virt. eigenvalues -- 0.11203 0.14369 0.14853 0.16303 0.17148 Alpha virt. eigenvalues -- 0.17250 0.18324 0.18440 0.18887 0.19175 Alpha virt. eigenvalues -- 0.20440 0.20845 0.20894 0.21238 0.21758 Alpha virt. eigenvalues -- 0.22040 0.22666 0.23051 0.23512 0.24077 Alpha virt. eigenvalues -- 0.24167 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.001942 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.104597 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.104595 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.001943 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.819081 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.819081 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.171571 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856785 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.171574 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856785 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866750 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866750 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.262721 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857331 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.870986 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.262721 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857332 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870986 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.787238 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.873625 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.872667 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.421469 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.421469 Mulliken charges: 1 1 C -0.001942 2 C -0.104597 3 C -0.104595 4 C -0.001943 5 H 0.180919 6 H 0.180919 7 C -0.171571 8 H 0.143215 9 C -0.171574 10 H 0.143215 11 H 0.133250 12 H 0.133250 13 C -0.262721 14 H 0.142669 15 H 0.129014 16 C -0.262721 17 H 0.142668 18 H 0.129014 19 C 0.212762 20 H 0.126375 21 H 0.127333 22 O -0.421469 23 O -0.421469 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.178977 2 C 0.028653 3 C 0.028655 4 C 0.178976 7 C -0.028356 9 C -0.028359 13 C 0.008961 16 C 0.008961 19 C 0.466470 22 O -0.421469 23 O -0.421469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1318 Y= 0.0000 Z= -0.8285 Tot= 1.4026 N-N= 3.820534615511D+02 E-N=-6.878416735407D+02 KE=-3.753852754933D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C9H12O2|ALS15|06-Feb-2018 |0||# opt=(modredundant,noeigen) freq pm6 geom=connectivity integral=g rid=ultrafine||Title Card Required||0,1|C,-0.6317757112,0.6891156882,- 0.9432232199|C,1.0370661879,1.3659391144,0.3204526723|C,1.036973758,-1 .3659393314,0.3207013714|C,-0.631808984,-0.6892290984,-0.9431132645|H, -0.2529924295,1.4340270777,-1.6135117083|H,-0.2530525737,-1.4342646844 ,-1.6132786423|C,0.626888307,0.7153006128,1.4528702133|H,0.1296858673, 1.2423211773,2.262121366|C,0.6268362616,-0.7150675203,1.4529994998|H,0 .129590301,-1.2419057565,2.262342396|H,0.8780065328,-2.4380783073,0.20 71041027|H,0.8781780169,2.43806997,0.2066665397|C,2.0886827121,-0.7709 486025,-0.583180187|H,3.0764371983,-1.1354542178,-0.225155118|H,1.9931 169309,-1.1559133899,-1.61531172|C,2.0887221999,0.7707126642,-0.583335 3235|H,3.076504879,1.1352400887,-0.2254112524|H,1.9931482662,1.1554742 312,-1.6155421669|C,-2.3906866298,0.0000895205,0.3713029868|H,-2.22930 19404,0.0001705514,1.4570959363|H,-3.4345929739,0.0000888761,0.0337017 773|O,-1.7306815106,1.1649100051,-0.1963535261|O,-1.7307396659,-1.1648 52669,-0.1961717326||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0085624| RMSD=5.175e-009|RMSF=4.365e-003|Dipole=0.4407254,-0.0000408,-0.332103| PG=C01 [X(C9H12O2)]||@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 18:58:05 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_frozents_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6317757112,0.6891156882,-0.9432232199 C,0,1.0370661879,1.3659391144,0.3204526723 C,0,1.036973758,-1.3659393314,0.3207013714 C,0,-0.631808984,-0.6892290984,-0.9431132645 H,0,-0.2529924295,1.4340270777,-1.6135117083 H,0,-0.2530525737,-1.4342646844,-1.6132786423 C,0,0.626888307,0.7153006128,1.4528702133 H,0,0.1296858673,1.2423211773,2.262121366 C,0,0.6268362616,-0.7150675203,1.4529994998 H,0,0.129590301,-1.2419057565,2.262342396 H,0,0.8780065328,-2.4380783073,0.2071041027 H,0,0.8781780169,2.43806997,0.2066665397 C,0,2.0886827121,-0.7709486025,-0.583180187 H,0,3.0764371983,-1.1354542178,-0.225155118 H,0,1.9931169309,-1.1559133899,-1.61531172 C,0,2.0887221999,0.7707126642,-0.5833353235 H,0,3.076504879,1.1352400887,-0.2254112524 H,0,1.9931482662,1.1554742312,-1.6155421669 C,0,-2.3906866298,0.0000895205,0.3713029868 H,0,-2.2293019404,0.0001705514,1.4570959363 H,0,-3.4345929739,0.0000888761,0.0337017773 O,0,-1.7306815106,1.1649100051,-0.1963535261 O,0,-1.7307396659,-1.164852669,-0.1961717326 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 frozen, calculate D2E/DX2 analyt! ! R2 R(1,4) 1.3783 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0713 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.4113 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.3689 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0898 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.509 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.2 frozen, calculate D2E/DX2 analyt! ! R9 R(3,9) 1.3689 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0898 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.509 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0713 calculate D2E/DX2 analytically ! ! R13 R(4,23) 1.4113 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0862 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.4304 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0862 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1121 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1057 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5417 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1121 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1057 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.0977 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.0971 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.4542 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.4542 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.9158 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 82.9498 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 100.5423 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 134.0592 calculate D2E/DX2 analytically ! ! A5 A(4,1,22) 109.6984 calculate D2E/DX2 analytically ! ! A6 A(5,1,22) 111.8393 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 95.834 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 97.5904 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 93.6283 calculate D2E/DX2 analytically ! ! A10 A(7,2,12) 120.6821 calculate D2E/DX2 analytically ! ! A11 A(7,2,16) 121.1176 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 115.2854 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 95.8342 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 97.5901 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 93.6285 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 120.6822 calculate D2E/DX2 analytically ! ! A17 A(9,3,13) 121.1174 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 115.2856 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 107.916 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 134.0591 calculate D2E/DX2 analytically ! ! A21 A(1,4,23) 109.6985 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 82.9499 calculate D2E/DX2 analytically ! ! A23 A(3,4,23) 100.5413 calculate D2E/DX2 analytically ! ! A24 A(6,4,23) 111.8395 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 121.524 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 118.384 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 119.0196 calculate D2E/DX2 analytically ! ! A28 A(3,9,7) 118.3839 calculate D2E/DX2 analytically ! ! A29 A(3,9,10) 121.524 calculate D2E/DX2 analytically ! ! A30 A(7,9,10) 119.0196 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 107.2752 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 111.1992 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 113.2267 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.2581 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.1342 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.369 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 113.2267 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 107.2754 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 111.1992 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 109.1342 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.369 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.258 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 116.3755 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 108.6226 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 108.6227 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 108.1634 calculate D2E/DX2 analytically ! ! A47 A(21,19,23) 108.1633 calculate D2E/DX2 analytically ! ! A48 A(22,19,23) 106.4621 calculate D2E/DX2 analytically ! ! A49 A(1,22,19) 106.8541 calculate D2E/DX2 analytically ! ! A50 A(4,23,19) 106.854 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.6408 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.7193 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 64.1628 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 168.2184 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 46.1399 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -69.978 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,7) 57.225 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,12) -64.8535 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,16) 179.0287 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0011 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) -97.6623 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,23) 108.6621 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) 97.6642 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) 0.0007 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,23) -153.6748 calculate D2E/DX2 analytically ! ! D16 D(22,1,4,3) -108.6608 calculate D2E/DX2 analytically ! ! D17 D(22,1,4,6) 153.6758 calculate D2E/DX2 analytically ! ! D18 D(22,1,4,23) 0.0002 calculate D2E/DX2 analytically ! ! D19 D(2,1,22,19) -109.4594 calculate D2E/DX2 analytically ! ! D20 D(4,1,22,19) 4.055 calculate D2E/DX2 analytically ! ! D21 D(5,1,22,19) 163.9756 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,8) -102.0363 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,9) 66.0031 calculate D2E/DX2 analytically ! ! D24 D(12,2,7,8) 0.3801 calculate D2E/DX2 analytically ! ! D25 D(12,2,7,9) 168.4195 calculate D2E/DX2 analytically ! ! D26 D(16,2,7,8) 160.1482 calculate D2E/DX2 analytically ! ! D27 D(16,2,7,9) -31.8124 calculate D2E/DX2 analytically ! ! D28 D(1,2,16,13) -68.7386 calculate D2E/DX2 analytically ! ! D29 D(1,2,16,17) 170.7968 calculate D2E/DX2 analytically ! ! D30 D(1,2,16,18) 56.2004 calculate D2E/DX2 analytically ! ! D31 D(7,2,16,13) 30.3085 calculate D2E/DX2 analytically ! ! D32 D(7,2,16,17) -90.156 calculate D2E/DX2 analytically ! ! D33 D(7,2,16,18) 155.2475 calculate D2E/DX2 analytically ! ! D34 D(12,2,16,13) -168.8949 calculate D2E/DX2 analytically ! ! D35 D(12,2,16,17) 70.6405 calculate D2E/DX2 analytically ! ! D36 D(12,2,16,18) -43.956 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,1) 57.6389 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,6) -168.2203 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,23) -57.2267 calculate D2E/DX2 analytically ! ! D40 D(11,3,4,1) 179.7175 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,6) -46.1417 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,23) 64.8519 calculate D2E/DX2 analytically ! ! D43 D(13,3,4,1) -64.1645 calculate D2E/DX2 analytically ! ! D44 D(13,3,4,6) 69.9763 calculate D2E/DX2 analytically ! ! D45 D(13,3,4,23) -179.0301 calculate D2E/DX2 analytically ! ! D46 D(4,3,9,7) -66.0031 calculate D2E/DX2 analytically ! ! D47 D(4,3,9,10) 102.0362 calculate D2E/DX2 analytically ! ! D48 D(11,3,9,7) -168.4193 calculate D2E/DX2 analytically ! ! D49 D(11,3,9,10) -0.38 calculate D2E/DX2 analytically ! ! D50 D(13,3,9,7) 31.8127 calculate D2E/DX2 analytically ! ! D51 D(13,3,9,10) -160.148 calculate D2E/DX2 analytically ! ! D52 D(4,3,13,14) -170.7987 calculate D2E/DX2 analytically ! ! D53 D(4,3,13,15) -56.2023 calculate D2E/DX2 analytically ! ! D54 D(4,3,13,16) 68.7368 calculate D2E/DX2 analytically ! ! D55 D(9,3,13,14) 90.1538 calculate D2E/DX2 analytically ! ! D56 D(9,3,13,15) -155.2498 calculate D2E/DX2 analytically ! ! D57 D(9,3,13,16) -30.3107 calculate D2E/DX2 analytically ! ! D58 D(11,3,13,14) -70.6427 calculate D2E/DX2 analytically ! ! D59 D(11,3,13,15) 43.9538 calculate D2E/DX2 analytically ! ! D60 D(11,3,13,16) 168.8929 calculate D2E/DX2 analytically ! ! D61 D(1,4,23,19) -4.0553 calculate D2E/DX2 analytically ! ! D62 D(3,4,23,19) 109.4589 calculate D2E/DX2 analytically ! ! D63 D(6,4,23,19) -163.9763 calculate D2E/DX2 analytically ! ! D64 D(2,7,9,3) 0.0003 calculate D2E/DX2 analytically ! ! D65 D(2,7,9,10) -168.3447 calculate D2E/DX2 analytically ! ! D66 D(8,7,9,3) 168.3454 calculate D2E/DX2 analytically ! ! D67 D(8,7,9,10) 0.0004 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0014 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 119.4043 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -125.3849 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -119.4012 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0016 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.2125 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 125.3878 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.2093 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0015 calculate D2E/DX2 analytically ! ! D77 D(20,19,22,1) 110.4192 calculate D2E/DX2 analytically ! ! D78 D(21,19,22,1) -122.4286 calculate D2E/DX2 analytically ! ! D79 D(23,19,22,1) -6.3858 calculate D2E/DX2 analytically ! ! D80 D(20,19,23,4) -110.4191 calculate D2E/DX2 analytically ! ! D81 D(21,19,23,4) 122.4287 calculate D2E/DX2 analytically ! ! D82 D(22,19,23,4) 6.386 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 -0.631776 0.689116 -0.943223 2 6 0 1.037066 1.365939 0.320453 3 6 0 1.036974 -1.365939 0.320701 4 6 0 -0.631809 -0.689229 -0.943113 5 1 0 -0.252992 1.434027 -1.613512 6 1 0 -0.253053 -1.434265 -1.613279 7 6 0 0.626888 0.715301 1.452870 8 1 0 0.129686 1.242321 2.262121 9 6 0 0.626836 -0.715068 1.452999 10 1 0 0.129590 -1.241906 2.262342 11 1 0 0.878007 -2.438078 0.207104 12 1 0 0.878178 2.438070 0.206667 13 6 0 2.088683 -0.770949 -0.583180 14 1 0 3.076437 -1.135454 -0.225155 15 1 0 1.993117 -1.155913 -1.615312 16 6 0 2.088722 0.770713 -0.583335 17 1 0 3.076505 1.135240 -0.225411 18 1 0 1.993148 1.155474 -1.615542 19 6 0 -2.390687 0.000090 0.371303 20 1 0 -2.229302 0.000171 1.457096 21 1 0 -3.434593 0.000089 0.033702 22 8 0 -1.730682 1.164910 -0.196354 23 8 0 -1.730740 -1.164853 -0.196172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.933510 2.731878 0.000000 4 C 1.378345 2.933506 2.200000 0.000000 5 H 1.071287 2.325748 3.639369 2.258573 0.000000 6 H 2.258572 3.639349 2.325750 1.071287 2.868292 7 C 2.706693 1.368921 2.404482 3.049223 3.270085 8 H 3.340673 2.146788 3.375693 3.818938 3.899196 9 C 3.049216 2.404483 1.368921 2.706698 3.846583 10 H 3.818923 3.375693 2.146788 3.340678 4.725382 11 H 3.658147 3.809028 1.089797 2.580895 4.425720 12 H 2.580901 1.089797 3.809030 3.658149 2.366579 13 C 3.108426 2.547300 1.509009 2.745415 3.377417 14 H 4.194701 3.273177 2.123792 3.803376 4.428868 15 H 3.278093 3.319783 2.169439 2.749524 3.428236 16 C 2.745412 1.509009 2.547300 3.108402 2.642892 17 H 3.803370 2.123794 3.273198 4.194684 3.619620 18 H 2.749496 2.169439 3.319764 3.278032 2.263348 19 C 2.301413 3.690206 3.690183 2.301413 3.250447 20 H 2.964501 3.718392 3.718361 2.964500 3.923057 21 H 3.047117 4.684390 4.684369 3.047117 3.859025 22 O 1.411307 2.822752 3.785824 2.281009 2.065025 23 O 2.281010 3.785836 2.822735 1.411307 3.308590 6 7 8 9 10 6 H 0.000000 7 C 3.846582 0.000000 8 H 4.725392 1.086208 0.000000 9 C 3.270093 1.430368 2.175594 0.000000 10 H 3.899212 2.175594 2.484227 1.086208 0.000000 11 H 2.366586 3.399822 4.281170 2.141053 2.492982 12 H 4.425704 2.141052 2.492980 3.399823 4.281169 13 C 2.642880 2.913980 3.998333 2.507219 3.486666 14 H 3.619624 3.498764 4.530309 2.998912 3.857834 15 H 2.263352 3.844706 4.925281 3.387566 4.303060 16 C 3.377368 2.507222 3.486669 2.913986 3.998339 17 H 4.428824 2.998933 3.857853 3.498797 4.530347 18 H 3.428144 3.387562 4.303058 3.844695 4.925268 19 C 3.250449 3.284368 3.386829 3.284351 3.386795 20 H 3.923056 2.944359 2.784929 2.944335 2.784878 21 H 3.859030 4.361330 4.383273 4.361314 4.383240 22 O 3.308591 2.912082 3.084000 3.436942 3.911337 23 O 2.065026 3.436965 3.911378 2.912085 3.084000 11 12 13 14 15 11 H 0.000000 12 H 4.876148 0.000000 13 C 2.206719 3.519514 0.000000 14 H 2.591674 4.217688 1.112072 0.000000 15 H 2.491710 4.180838 1.105724 1.762537 0.000000 16 C 3.519512 2.206717 1.541661 2.176545 2.187694 17 H 4.217709 2.591659 2.176545 2.270694 2.890491 18 H 4.180813 2.491717 2.187694 2.890509 2.311388 19 C 4.081174 4.081217 4.644382 5.615573 4.949820 20 H 4.142813 4.142868 4.837597 5.680711 5.348368 21 H 4.957141 4.957183 5.610848 6.614377 5.789268 22 O 4.466493 2.930786 4.299387 5.329249 4.611544 23 O 2.930749 4.466518 3.859135 4.807354 3.985116 16 17 18 19 20 16 C 0.000000 17 H 1.112072 0.000000 18 H 1.105725 1.762537 0.000000 19 C 4.644383 5.615587 4.949796 0.000000 20 H 4.837606 5.680739 5.348357 1.097721 0.000000 21 H 5.610847 6.614386 5.789240 1.097139 1.865148 22 O 3.859144 4.807366 3.985109 1.454183 2.083059 23 O 4.299372 5.329248 4.611493 1.454183 2.083060 21 22 23 21 H 0.000000 22 O 2.076788 0.000000 23 O 2.076788 2.329763 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 0.635471 -0.689177 -0.971243 2 6 0 -1.015702 -1.365941 0.315466 3 6 0 -1.015684 1.365938 0.315487 4 6 0 0.635467 0.689167 -0.971247 5 1 0 0.247468 -1.434155 -1.636163 6 1 0 0.247450 1.434137 -1.636168 7 6 0 -0.589909 -0.715197 1.442044 8 1 0 -0.081539 -1.242137 2.244380 9 6 0 -0.589896 0.715171 1.442054 10 1 0 -0.081510 1.242090 2.244394 11 1 0 -0.858334 2.438072 0.199611 12 1 0 -0.858374 -2.438077 0.199580 13 6 0 -2.079785 0.770843 -0.573703 14 1 0 -3.062500 1.135352 -0.202071 15 1 0 -1.998525 1.155725 -1.607090 16 6 0 -2.079783 -0.770818 -0.573730 17 1 0 -3.062507 -1.135342 -0.202138 18 1 0 -1.998494 -1.155663 -1.607129 19 6 0 2.412387 0.000006 0.318756 20 1 0 2.266046 0.000011 1.406679 21 1 0 3.451521 0.000007 -0.033261 22 8 0 1.744622 -1.164880 -0.239614 23 8 0 1.744617 1.164883 -0.239626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9503815 1.0794940 0.9902699 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0534615511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856240655384E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.44D-01 Max=4.00D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.08D-02 Max=2.64D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.62D-03 Max=5.57D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=7.94D-04 Max=7.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.48D-04 Max=1.73D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.26D-05 Max=4.21D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=4.44D-06 Max=4.36D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=6.31D-07 Max=5.19D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 42 RMS=9.70D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 5 RMS=1.27D-08 Max=9.57D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.39D-09 Max=9.79D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 78.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16763 -1.08730 -1.05801 -0.96545 -0.95408 Alpha occ. eigenvalues -- -0.94908 -0.87043 -0.80283 -0.79104 -0.76397 Alpha occ. eigenvalues -- -0.65928 -0.63371 -0.62285 -0.60043 -0.58296 Alpha occ. eigenvalues -- -0.56833 -0.55524 -0.53053 -0.50637 -0.49871 Alpha occ. eigenvalues -- -0.49243 -0.48473 -0.46346 -0.46266 -0.44427 Alpha occ. eigenvalues -- -0.43074 -0.42328 -0.39013 -0.31160 -0.30041 Alpha virt. eigenvalues -- 0.01775 0.02411 0.06101 0.08299 0.08726 Alpha virt. eigenvalues -- 0.11203 0.14369 0.14853 0.16303 0.17148 Alpha virt. eigenvalues -- 0.17250 0.18324 0.18440 0.18887 0.19175 Alpha virt. eigenvalues -- 0.20440 0.20845 0.20894 0.21238 0.21758 Alpha virt. eigenvalues -- 0.22040 0.22666 0.23051 0.23512 0.24077 Alpha virt. eigenvalues -- 0.24167 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.001942 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.104597 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.104595 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.001943 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.819081 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.819081 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.171571 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856785 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.171574 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856785 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866750 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866750 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.262721 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857331 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.870986 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.262721 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857332 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870986 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.787238 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.873625 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.872667 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.421469 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.421469 Mulliken charges: 1 1 C -0.001942 2 C -0.104597 3 C -0.104595 4 C -0.001943 5 H 0.180919 6 H 0.180919 7 C -0.171571 8 H 0.143215 9 C -0.171574 10 H 0.143215 11 H 0.133250 12 H 0.133250 13 C -0.262721 14 H 0.142669 15 H 0.129014 16 C -0.262721 17 H 0.142668 18 H 0.129014 19 C 0.212762 20 H 0.126375 21 H 0.127333 22 O -0.421469 23 O -0.421469 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.178977 2 C 0.028653 3 C 0.028655 4 C 0.178976 7 C -0.028356 9 C -0.028359 13 C 0.008961 16 C 0.008961 19 C 0.466470 22 O -0.421469 23 O -0.421469 APT charges: 1 1 C 0.119008 2 C -0.044478 3 C -0.044475 4 C 0.119003 5 H 0.182718 6 H 0.182719 7 C -0.229530 8 H 0.156138 9 C -0.229532 10 H 0.156138 11 H 0.135828 12 H 0.135827 13 C -0.276613 14 H 0.138056 15 H 0.123040 16 C -0.276613 17 H 0.138056 18 H 0.123040 19 C 0.377372 20 H 0.065942 21 H 0.100623 22 O -0.576133 23 O -0.576132 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.301726 2 C 0.091350 3 C 0.091352 4 C 0.301722 7 C -0.073392 9 C -0.073395 13 C -0.015517 16 C -0.015517 19 C 0.543937 22 O -0.576133 23 O -0.576132 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1318 Y= 0.0000 Z= -0.8285 Tot= 1.4026 N-N= 3.820534615511D+02 E-N=-6.878416735347D+02 KE=-3.753852755189D+01 Exact polarizability: 73.254 0.000 86.578 4.855 0.000 74.380 Approx polarizability: 49.763 0.000 81.913 7.641 0.000 64.967 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 --- -557.7460 -58.4582 -48.8335 -23.0449 -0.0168 0.0193 Low frequencies --- 0.0297 57.1706 150.7152 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.5262186 5.8353218 10.7923463 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 -- -557.7454 54.2116 150.4806 Red. masses -- 7.0987 3.7490 3.1972 Frc consts -- 1.3011 0.0065 0.0427 IR Inten -- 0.9873 0.0173 2.2286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 -0.08 0.25 0.05 -0.11 0.07 0.00 0.00 -0.11 2 6 0.27 0.10 -0.23 -0.11 -0.03 -0.05 0.06 0.00 -0.02 3 6 0.27 -0.10 -0.23 0.11 -0.03 0.05 0.06 0.00 -0.02 4 6 -0.26 0.08 0.25 -0.05 -0.11 -0.07 0.00 0.00 -0.11 5 1 0.19 0.10 -0.24 0.11 -0.21 0.15 0.03 0.00 -0.12 6 1 0.19 -0.10 -0.24 -0.11 -0.21 -0.15 0.03 0.00 -0.12 7 6 0.02 0.07 0.03 -0.07 -0.11 -0.02 0.14 0.00 -0.05 8 1 -0.18 -0.04 0.08 -0.14 -0.18 -0.03 0.20 0.00 -0.09 9 6 0.02 -0.07 0.03 0.07 -0.11 0.02 0.14 0.00 -0.05 10 1 -0.18 0.04 0.08 0.14 -0.18 0.03 0.20 0.00 -0.09 11 1 0.16 -0.06 -0.09 0.22 -0.04 0.07 0.06 0.00 -0.04 12 1 0.16 0.06 -0.09 -0.22 -0.04 -0.07 0.06 0.00 -0.04 13 6 0.01 0.00 -0.01 0.01 0.09 0.09 0.01 0.00 0.05 14 1 0.08 0.02 0.13 0.06 0.06 0.25 0.03 0.00 0.11 15 1 -0.12 0.00 -0.02 -0.10 0.21 0.13 -0.06 0.00 0.04 16 6 0.01 0.00 -0.01 -0.01 0.09 -0.09 0.01 0.00 0.05 17 1 0.08 -0.02 0.13 -0.06 0.06 -0.25 0.03 0.00 0.11 18 1 -0.12 0.00 -0.02 0.10 0.21 -0.13 -0.06 0.00 0.04 19 6 -0.03 0.00 -0.01 0.00 0.16 0.00 -0.24 0.00 0.21 20 1 -0.01 0.00 -0.01 0.00 0.30 0.00 -0.56 0.00 0.17 21 1 -0.03 0.00 -0.02 0.00 0.16 0.00 -0.13 0.00 0.52 22 8 -0.02 0.01 -0.01 0.05 0.05 0.17 -0.07 0.00 0.00 23 8 -0.02 -0.01 -0.01 -0.05 0.05 -0.17 -0.07 0.00 0.00 4 5 6 A A A Frequencies -- 151.1220 200.7450 203.8050 Red. masses -- 2.6372 3.5109 4.3931 Frc consts -- 0.0355 0.0834 0.1075 IR Inten -- 0.0040 5.2405 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.00 -0.03 0.00 -0.02 0.08 -0.14 -0.01 2 6 0.09 0.07 -0.02 0.03 0.00 0.08 -0.03 0.03 -0.01 3 6 -0.09 0.07 0.02 0.03 0.00 0.08 0.03 0.03 0.01 4 6 -0.02 -0.08 0.00 -0.03 0.00 -0.02 -0.08 -0.14 0.01 5 1 0.08 -0.09 -0.04 -0.07 0.00 0.00 0.10 -0.20 0.04 6 1 -0.08 -0.09 0.04 -0.07 0.00 0.00 -0.10 -0.20 -0.04 7 6 0.01 0.09 0.00 -0.13 0.00 0.14 0.01 0.01 -0.01 8 1 -0.04 0.10 0.03 -0.26 0.00 0.22 0.04 0.00 -0.03 9 6 -0.01 0.09 0.00 -0.13 0.00 0.14 -0.01 0.01 0.01 10 1 0.04 0.10 -0.03 -0.26 0.00 0.22 -0.04 0.00 0.03 11 1 -0.09 0.06 -0.03 0.06 -0.01 0.10 0.07 0.03 0.03 12 1 0.09 0.06 0.03 0.06 0.01 0.10 -0.07 0.03 -0.03 13 6 -0.13 0.02 0.12 0.12 0.00 -0.03 0.09 0.08 -0.09 14 1 -0.13 -0.20 0.35 0.08 0.00 -0.14 0.07 0.24 -0.31 15 1 -0.38 0.19 0.16 0.22 0.00 -0.03 0.30 -0.05 -0.12 16 6 0.13 0.02 -0.12 0.12 0.00 -0.03 -0.09 0.08 0.09 17 1 0.13 -0.20 -0.35 0.08 0.00 -0.14 -0.07 0.24 0.31 18 1 0.38 0.19 -0.16 0.22 0.00 -0.03 -0.30 -0.05 0.12 19 6 0.00 -0.05 0.00 -0.11 0.00 0.06 0.00 0.05 0.00 20 1 0.00 -0.09 0.00 -0.47 0.00 0.01 0.00 -0.10 0.00 21 1 0.00 0.03 0.00 0.00 0.00 0.40 0.00 0.29 0.00 22 8 0.07 -0.06 -0.04 0.07 0.01 -0.17 0.23 -0.01 -0.15 23 8 -0.07 -0.06 0.04 0.07 -0.01 -0.17 -0.23 -0.01 0.15 7 8 9 A A A Frequencies -- 213.8110 234.6888 349.6856 Red. masses -- 3.4816 4.1218 2.8683 Frc consts -- 0.0938 0.1338 0.2066 IR Inten -- 0.0489 12.4554 4.1442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.05 -0.05 0.00 -0.09 -0.11 0.00 0.14 2 6 0.18 0.06 -0.16 0.07 -0.01 0.07 -0.10 -0.02 0.06 3 6 -0.18 0.06 0.16 0.07 0.01 0.07 -0.10 0.02 0.06 4 6 0.02 -0.06 -0.05 -0.05 0.00 -0.09 -0.11 0.00 0.14 5 1 0.11 -0.06 -0.05 -0.03 -0.01 -0.10 -0.13 0.00 0.15 6 1 -0.11 -0.06 0.05 -0.03 0.01 -0.10 -0.13 0.00 0.15 7 6 0.11 -0.01 -0.08 0.03 0.00 0.07 0.15 0.00 -0.05 8 1 0.22 -0.03 -0.16 -0.02 0.00 0.10 0.27 -0.01 -0.13 9 6 -0.11 -0.01 0.08 0.03 0.00 0.07 0.15 0.00 -0.05 10 1 -0.22 -0.03 0.16 -0.02 0.00 0.10 0.27 0.01 -0.13 11 1 -0.24 0.08 0.24 0.07 0.01 0.10 -0.28 0.06 0.17 12 1 0.24 0.08 -0.24 0.07 -0.01 0.10 -0.28 -0.06 0.17 13 6 0.01 0.05 -0.04 0.19 0.00 -0.07 0.04 0.00 -0.09 14 1 -0.08 0.09 -0.30 0.14 0.00 -0.22 -0.04 0.01 -0.31 15 1 0.26 0.00 -0.04 0.33 0.00 -0.06 0.25 -0.01 -0.09 16 6 -0.01 0.05 0.04 0.19 0.00 -0.07 0.04 0.00 -0.09 17 1 0.08 0.09 0.30 0.14 0.00 -0.22 -0.04 -0.01 -0.31 18 1 -0.26 0.00 0.04 0.33 0.00 -0.06 0.25 0.01 -0.09 19 6 0.00 0.00 0.00 -0.03 0.00 -0.13 -0.02 0.00 0.02 20 1 0.00 0.12 0.00 0.30 0.00 -0.09 -0.09 0.00 0.01 21 1 0.00 -0.06 0.00 -0.14 0.00 -0.45 0.00 0.00 0.09 22 8 -0.03 -0.04 0.12 -0.20 -0.01 0.10 0.02 0.01 -0.04 23 8 0.03 -0.04 -0.12 -0.20 0.01 0.10 0.02 -0.01 -0.04 10 11 12 A A A Frequencies -- 459.7158 522.2509 535.9461 Red. masses -- 2.1451 5.7256 5.2831 Frc consts -- 0.2671 0.9201 0.8941 IR Inten -- 0.1706 0.3221 2.3961 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.03 -0.10 -0.01 0.11 -0.25 0.01 0.30 2 6 -0.09 -0.02 0.05 -0.07 0.06 -0.15 0.02 -0.03 0.04 3 6 0.09 -0.02 -0.05 0.07 0.06 0.15 -0.02 -0.03 -0.04 4 6 -0.04 0.00 0.03 0.10 -0.01 -0.11 0.25 0.01 -0.30 5 1 -0.03 -0.03 0.04 -0.08 -0.02 0.10 -0.31 -0.04 0.36 6 1 0.03 -0.03 -0.04 0.08 -0.02 -0.10 0.31 -0.04 -0.36 7 6 0.16 0.03 -0.09 -0.12 0.17 -0.16 0.09 -0.08 0.03 8 1 0.53 0.08 -0.29 -0.14 0.03 -0.22 0.19 -0.03 0.00 9 6 -0.16 0.03 0.09 0.12 0.17 0.16 -0.09 -0.08 -0.03 10 1 -0.53 0.08 0.29 0.14 0.03 0.22 -0.19 -0.03 0.00 11 1 0.11 -0.02 -0.05 -0.05 0.05 -0.05 0.12 -0.06 -0.03 12 1 -0.11 -0.02 0.05 0.05 0.05 0.05 -0.12 -0.06 0.03 13 6 0.03 -0.01 0.02 0.17 -0.21 0.13 -0.05 0.06 -0.02 14 1 0.09 0.00 0.20 0.16 -0.17 0.09 -0.03 0.02 0.06 15 1 -0.13 0.03 0.03 0.28 -0.17 0.15 -0.14 0.09 -0.01 16 6 -0.03 -0.01 -0.02 -0.17 -0.21 -0.13 0.05 0.06 0.02 17 1 -0.09 0.00 -0.20 -0.16 -0.17 -0.09 0.03 0.02 -0.06 18 1 0.13 0.03 -0.03 -0.28 -0.17 -0.15 0.14 0.09 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 22 8 -0.01 -0.01 0.01 0.03 0.01 -0.04 0.04 0.04 -0.09 23 8 0.01 -0.01 -0.01 -0.03 0.01 0.04 -0.04 0.04 0.09 13 14 15 A A A Frequencies -- 562.9027 693.8859 765.4122 Red. masses -- 5.8049 6.6974 1.1660 Frc consts -- 1.0837 1.8999 0.4025 IR Inten -- 5.3614 0.7472 81.6335 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.07 -0.15 0.02 -0.13 -0.01 0.00 0.01 2 6 -0.04 0.35 0.02 0.00 -0.01 0.00 0.01 -0.02 -0.01 3 6 -0.04 -0.35 0.02 0.00 0.01 0.00 0.01 0.02 -0.01 4 6 0.05 0.01 -0.07 -0.15 -0.02 -0.13 -0.01 0.00 0.01 5 1 0.10 -0.01 -0.09 0.15 -0.33 0.11 0.05 0.02 -0.05 6 1 0.10 0.01 -0.09 0.15 0.33 0.11 0.05 -0.02 -0.05 7 6 0.10 0.03 0.19 0.00 0.00 0.00 -0.04 0.00 0.00 8 1 0.13 -0.19 0.02 -0.03 0.00 0.02 0.24 0.05 -0.13 9 6 0.10 -0.03 0.19 0.00 0.00 0.00 -0.04 0.00 0.00 10 1 0.13 0.19 0.02 -0.03 0.00 0.02 0.24 -0.05 -0.13 11 1 -0.01 -0.34 -0.04 -0.05 0.02 0.05 0.28 -0.05 -0.18 12 1 -0.01 0.34 -0.04 -0.05 -0.02 0.05 0.28 0.05 -0.18 13 6 -0.15 -0.04 -0.12 0.01 0.00 0.00 -0.04 0.01 0.06 14 1 -0.12 0.12 -0.23 0.00 -0.01 0.00 -0.07 0.21 -0.31 15 1 0.06 0.05 -0.08 0.00 0.00 0.00 0.32 -0.21 -0.02 16 6 -0.15 0.04 -0.12 0.01 0.00 0.00 -0.04 -0.01 0.06 17 1 -0.12 -0.12 -0.23 0.00 0.01 0.00 -0.07 -0.21 -0.31 18 1 0.06 -0.05 -0.08 0.00 0.00 0.00 0.32 0.21 -0.02 19 6 0.01 0.00 0.01 0.22 0.00 0.18 0.00 0.00 0.00 20 1 0.02 0.00 0.01 0.40 0.00 0.21 0.00 0.00 0.00 21 1 0.01 0.00 0.00 0.23 0.00 0.15 0.01 0.00 0.01 22 8 0.01 0.00 0.01 0.00 0.36 0.00 0.00 0.01 0.00 23 8 0.01 0.00 0.01 0.00 -0.36 0.00 0.00 -0.01 0.00 16 17 18 A A A Frequencies -- 784.9762 793.9152 820.5227 Red. masses -- 5.8863 1.1737 2.3112 Frc consts -- 2.1370 0.4359 0.9168 IR Inten -- 2.2001 5.5399 7.2382 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.26 0.16 -0.01 0.02 0.02 -0.07 -0.06 -0.02 2 6 -0.03 0.05 0.02 -0.01 0.02 0.01 -0.03 0.12 0.03 3 6 0.03 0.05 -0.02 -0.01 -0.02 0.01 0.03 0.12 -0.03 4 6 -0.14 0.26 -0.16 -0.01 -0.02 0.02 0.07 -0.06 0.02 5 1 0.17 0.27 0.14 -0.17 -0.04 0.17 0.17 0.04 -0.27 6 1 -0.17 0.27 -0.14 -0.17 0.04 0.17 -0.17 0.04 0.27 7 6 0.00 -0.04 0.05 -0.04 -0.01 0.02 0.01 -0.07 0.12 8 1 0.08 -0.04 -0.01 0.38 0.04 -0.21 0.20 -0.04 0.01 9 6 0.00 -0.04 -0.05 -0.04 0.01 0.02 -0.01 -0.07 -0.12 10 1 -0.08 -0.04 0.01 0.38 -0.04 -0.21 -0.20 -0.04 -0.01 11 1 -0.26 0.12 0.22 0.29 -0.08 -0.17 -0.30 0.19 0.26 12 1 0.26 0.12 -0.22 0.29 0.08 -0.17 0.30 0.19 -0.26 13 6 0.05 -0.02 0.00 0.04 0.01 -0.05 0.09 -0.04 0.01 14 1 0.08 -0.02 0.11 0.04 -0.16 0.18 0.15 -0.06 0.24 15 1 -0.06 -0.04 -0.01 -0.18 0.16 0.01 -0.11 -0.05 0.00 16 6 -0.05 -0.02 0.00 0.04 -0.01 -0.05 -0.09 -0.04 -0.01 17 1 -0.08 -0.02 -0.11 0.04 0.16 0.18 -0.15 -0.06 -0.24 18 1 0.06 -0.04 0.01 -0.18 -0.16 0.01 0.11 -0.05 0.00 19 6 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.04 0.00 20 1 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.02 0.00 21 1 0.00 0.16 0.00 0.00 0.00 0.01 0.00 0.01 0.00 22 8 0.17 -0.15 0.10 -0.01 0.01 0.00 -0.01 0.02 -0.01 23 8 -0.17 -0.15 -0.10 -0.01 -0.01 0.00 0.01 0.02 0.01 19 20 21 A A A Frequencies -- 863.0617 877.0414 919.1371 Red. masses -- 1.2453 1.1008 1.7760 Frc consts -- 0.5465 0.4989 0.8840 IR Inten -- 17.9695 30.2515 2.4741 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.03 0.01 0.02 0.00 -0.01 -0.02 0.01 2 6 -0.01 -0.05 0.01 0.03 0.02 -0.02 -0.01 -0.10 0.01 3 6 0.01 -0.05 -0.01 0.03 -0.02 -0.02 0.01 -0.10 -0.01 4 6 0.06 0.00 -0.03 0.01 -0.02 0.00 0.01 -0.02 -0.01 5 1 0.41 0.21 -0.48 -0.38 -0.15 0.43 -0.06 -0.01 0.04 6 1 -0.41 0.21 0.48 -0.38 0.15 0.43 0.06 -0.01 -0.04 7 6 -0.01 0.03 -0.03 0.04 -0.01 -0.02 -0.11 0.05 -0.04 8 1 0.01 0.04 -0.02 -0.26 -0.04 0.13 0.20 0.08 -0.20 9 6 0.01 0.03 0.03 0.04 0.01 -0.02 0.11 0.05 0.04 10 1 -0.01 0.04 0.02 -0.26 0.04 0.13 -0.20 0.08 0.20 11 1 0.14 -0.08 -0.10 0.14 -0.04 -0.12 -0.49 0.02 0.27 12 1 -0.14 -0.08 0.10 0.14 0.04 -0.12 0.49 0.02 -0.27 13 6 -0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.02 0.04 -0.07 14 1 0.00 0.04 -0.01 0.01 0.11 -0.05 0.04 0.07 0.08 15 1 -0.02 0.01 -0.02 0.05 -0.09 -0.03 -0.18 0.08 -0.06 16 6 0.01 0.01 0.01 -0.01 0.01 0.01 0.02 0.04 0.07 17 1 0.00 0.04 0.01 0.01 -0.11 -0.05 -0.04 0.07 -0.08 18 1 0.02 0.01 0.02 0.05 0.09 -0.03 0.18 0.08 0.06 19 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 20 1 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.06 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.03 -0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.01 23 8 -0.03 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.01 22 23 24 A A A Frequencies -- 948.4219 957.6134 972.5401 Red. masses -- 1.4634 1.5072 2.0771 Frc consts -- 0.7755 0.8144 1.1575 IR Inten -- 1.6355 0.3877 55.3762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.01 -0.01 0.00 -0.04 0.01 -0.02 2 6 -0.04 -0.06 0.05 0.00 -0.04 0.01 0.00 0.00 0.00 3 6 -0.04 0.06 0.05 0.00 -0.04 -0.01 0.00 0.00 0.00 4 6 -0.01 -0.01 0.02 0.01 -0.01 0.00 0.04 0.01 0.02 5 1 0.11 0.15 -0.21 -0.02 0.02 -0.02 -0.40 0.31 -0.14 6 1 0.11 -0.15 -0.21 0.02 0.02 0.02 0.40 0.31 0.14 7 6 0.07 -0.01 0.00 0.11 0.02 -0.06 0.00 0.00 0.01 8 1 -0.26 -0.02 0.20 -0.50 0.00 0.29 0.03 0.01 0.00 9 6 0.07 0.01 0.00 -0.11 0.02 0.06 0.00 0.00 -0.01 10 1 -0.26 0.02 0.20 0.50 0.00 -0.29 -0.03 0.01 0.00 11 1 0.44 -0.05 -0.22 -0.18 0.01 0.14 0.02 -0.01 -0.03 12 1 0.44 0.05 -0.22 0.18 0.01 -0.14 -0.02 -0.01 0.03 13 6 -0.04 0.06 -0.05 0.06 0.01 -0.04 -0.01 0.00 0.02 14 1 -0.08 -0.08 -0.03 0.13 0.04 0.19 -0.02 -0.01 -0.03 15 1 -0.05 0.17 0.00 -0.16 0.05 -0.03 0.05 0.01 0.02 16 6 -0.04 -0.06 -0.05 -0.06 0.01 0.04 0.01 0.00 -0.02 17 1 -0.08 0.08 -0.03 -0.13 0.04 -0.19 0.02 -0.01 0.03 18 1 -0.05 -0.17 0.00 0.16 0.05 0.03 -0.05 0.01 -0.02 19 6 0.02 0.00 0.01 0.00 0.02 0.00 0.00 0.22 0.00 20 1 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.02 0.00 21 1 0.02 0.00 0.01 0.00 0.02 0.00 0.00 0.59 0.00 22 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.13 0.00 23 8 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.13 0.00 25 26 27 A A A Frequencies -- 991.7285 995.5095 1010.3691 Red. masses -- 1.4822 2.5241 1.7241 Frc consts -- 0.8589 1.4738 1.0370 IR Inten -- 1.2172 4.4559 1.0148 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 -0.01 -0.03 -0.02 -0.01 0.00 2 6 0.00 0.00 0.00 0.11 -0.07 0.02 -0.04 -0.06 0.06 3 6 0.00 0.00 0.00 0.11 0.07 0.02 0.04 -0.06 -0.06 4 6 0.01 0.00 0.01 0.01 0.01 -0.03 0.02 -0.01 0.00 5 1 -0.02 0.04 -0.02 -0.07 -0.12 0.14 0.03 0.01 -0.03 6 1 -0.02 -0.04 -0.02 -0.07 0.12 0.14 -0.03 0.01 0.03 7 6 0.00 0.00 0.00 -0.01 0.02 0.04 0.04 0.01 0.03 8 1 0.00 0.00 0.00 0.19 0.15 0.02 0.00 0.18 0.16 9 6 0.00 0.00 0.00 -0.01 -0.02 0.04 -0.04 0.01 -0.03 10 1 0.00 0.00 0.00 0.19 -0.15 0.02 0.00 0.18 -0.16 11 1 0.00 0.00 -0.02 0.01 0.14 0.47 -0.32 0.02 0.12 12 1 0.00 0.00 -0.02 0.01 -0.14 0.47 0.32 0.02 -0.12 13 6 0.00 -0.01 0.00 -0.12 0.16 -0.09 -0.02 0.01 0.14 14 1 0.00 -0.01 0.00 -0.03 0.25 -0.06 -0.08 0.13 -0.20 15 1 0.00 0.00 0.00 -0.08 0.12 -0.07 0.42 0.12 0.17 16 6 0.00 0.01 0.00 -0.12 -0.16 -0.09 0.02 0.01 -0.14 17 1 0.00 0.01 0.00 -0.03 -0.25 -0.06 0.08 0.13 0.20 18 1 0.00 0.00 0.00 -0.08 -0.12 -0.07 -0.42 0.12 -0.17 19 6 -0.12 0.00 0.14 -0.02 0.00 0.00 0.00 -0.02 0.00 20 1 0.65 0.00 0.19 0.04 0.00 0.01 0.00 0.05 0.00 21 1 -0.32 0.00 -0.63 -0.03 0.00 -0.05 0.00 -0.05 0.00 22 8 0.03 0.00 -0.04 0.02 -0.01 0.01 0.01 0.01 0.00 23 8 0.03 0.00 -0.04 0.02 0.01 0.01 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1032.2267 1044.1502 1046.5651 Red. masses -- 1.1445 1.8083 2.3067 Frc consts -- 0.7185 1.1616 1.4886 IR Inten -- 7.2306 28.5571 17.1397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 -0.01 0.03 -0.01 0.06 -0.02 0.08 2 6 0.01 0.00 0.00 0.02 0.00 -0.01 -0.12 0.07 0.02 3 6 -0.01 0.00 0.00 0.02 0.00 -0.01 0.12 0.07 -0.02 4 6 0.03 0.00 0.04 -0.01 -0.03 -0.01 -0.06 -0.02 -0.08 5 1 -0.16 0.08 -0.03 -0.43 0.42 -0.21 0.15 0.05 -0.08 6 1 0.16 0.08 0.03 -0.43 -0.42 -0.21 -0.15 0.05 0.08 7 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.05 8 1 0.01 0.01 0.00 0.03 0.01 -0.02 -0.17 -0.26 -0.10 9 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.05 10 1 -0.01 0.01 0.00 0.03 -0.01 -0.02 0.17 -0.26 0.10 11 1 0.03 -0.01 -0.03 -0.08 0.02 0.06 -0.13 0.11 0.18 12 1 -0.03 -0.01 0.03 -0.08 -0.02 0.06 0.13 0.11 -0.18 13 6 0.01 0.00 0.00 0.00 0.00 -0.01 -0.12 -0.01 -0.01 14 1 0.02 0.00 0.03 0.03 0.07 0.01 -0.19 -0.10 -0.24 15 1 -0.02 0.02 0.00 -0.02 -0.04 -0.02 -0.01 -0.25 -0.09 16 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.12 -0.01 0.01 17 1 -0.02 0.00 -0.03 0.03 -0.07 0.01 0.19 -0.10 0.24 18 1 0.02 0.02 0.00 -0.02 0.04 -0.02 0.01 -0.25 0.09 19 6 0.00 0.01 0.00 0.18 0.00 0.14 0.00 0.10 0.00 20 1 0.00 0.77 0.00 0.14 0.00 0.11 0.00 0.19 0.00 21 1 0.00 -0.56 0.00 0.16 0.00 0.16 0.00 -0.34 0.00 22 8 0.05 -0.02 0.00 -0.05 -0.05 -0.03 -0.05 -0.03 -0.05 23 8 -0.05 -0.02 0.00 -0.05 0.05 -0.03 0.05 -0.03 0.05 31 32 33 A A A Frequencies -- 1057.3245 1095.8167 1107.0942 Red. masses -- 3.3833 2.4448 2.3131 Frc consts -- 2.2285 1.7297 1.6704 IR Inten -- 0.2648 11.0350 15.5094 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.01 0.13 0.11 0.02 0.09 0.10 0.01 0.06 2 6 0.09 -0.05 -0.01 0.03 -0.05 0.01 -0.02 0.09 -0.01 3 6 -0.09 -0.05 0.01 0.03 0.05 0.01 -0.02 -0.09 -0.01 4 6 -0.16 -0.01 -0.13 0.11 -0.02 0.09 0.10 -0.01 0.06 5 1 0.25 0.04 -0.04 -0.08 0.29 -0.10 -0.15 0.24 -0.04 6 1 -0.25 0.04 0.04 -0.08 -0.29 -0.10 -0.15 -0.24 -0.04 7 6 -0.02 0.00 0.05 0.01 -0.07 0.06 -0.02 0.09 -0.08 8 1 0.15 0.24 0.11 0.07 -0.04 0.03 -0.08 0.06 -0.06 9 6 0.02 0.00 -0.05 0.01 0.07 0.06 -0.02 -0.09 -0.08 10 1 -0.15 0.24 -0.11 0.07 0.04 0.03 -0.08 -0.06 -0.06 11 1 0.11 -0.08 -0.11 -0.19 0.05 -0.20 0.19 -0.06 0.40 12 1 -0.11 -0.08 0.11 -0.19 -0.05 -0.20 0.19 0.06 0.40 13 6 0.10 0.01 0.02 -0.03 -0.03 -0.05 0.02 0.06 0.05 14 1 0.15 0.10 0.16 0.15 0.28 0.10 -0.06 -0.11 -0.02 15 1 0.04 0.19 0.08 -0.19 -0.25 -0.14 0.21 0.25 0.14 16 6 -0.10 0.01 -0.02 -0.03 0.03 -0.05 0.02 -0.06 0.05 17 1 -0.15 0.10 -0.16 0.15 -0.28 0.10 -0.06 0.11 -0.02 18 1 -0.04 0.19 -0.08 -0.19 0.25 -0.14 0.21 -0.25 0.14 19 6 0.00 0.16 0.00 -0.08 0.00 -0.08 -0.05 0.00 -0.05 20 1 0.00 0.06 0.00 -0.16 0.00 -0.07 -0.12 0.00 -0.04 21 1 0.00 -0.46 0.00 -0.07 0.00 -0.09 -0.04 0.00 -0.06 22 8 -0.10 -0.04 -0.09 -0.04 0.12 -0.02 -0.04 0.09 -0.02 23 8 0.10 -0.04 0.09 -0.04 -0.12 -0.02 -0.04 -0.09 -0.02 34 35 36 A A A Frequencies -- 1139.1287 1143.4988 1166.7354 Red. masses -- 1.2607 1.1111 2.5836 Frc consts -- 0.9638 0.8560 2.0722 IR Inten -- 0.4847 1.7919 158.0153 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.09 -0.01 0.07 2 6 -0.06 0.03 0.02 0.02 0.00 -0.01 0.01 -0.01 -0.01 3 6 -0.06 -0.03 0.02 -0.02 0.00 0.01 0.01 0.01 -0.01 4 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.09 0.01 0.07 5 1 0.11 -0.05 -0.03 -0.01 -0.01 0.02 0.45 -0.36 0.23 6 1 0.11 0.05 -0.03 0.01 -0.01 -0.02 0.45 0.36 0.23 7 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 -0.02 0.01 8 1 -0.05 -0.05 -0.06 0.00 -0.01 0.00 -0.01 -0.16 -0.08 9 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.02 0.01 10 1 -0.05 0.05 -0.06 0.00 -0.01 0.00 -0.01 0.16 -0.08 11 1 0.23 -0.05 0.19 -0.04 -0.01 -0.07 -0.06 0.02 -0.04 12 1 0.23 0.05 0.19 0.04 -0.01 0.07 -0.06 -0.02 -0.04 13 6 0.04 0.03 -0.01 -0.03 0.00 0.05 -0.01 0.04 0.00 14 1 0.23 0.36 0.21 0.18 0.50 0.11 -0.01 -0.01 0.03 15 1 -0.17 -0.31 -0.14 -0.09 -0.42 -0.11 0.07 0.08 0.03 16 6 0.04 -0.03 -0.01 0.03 0.00 -0.05 -0.01 -0.04 0.00 17 1 0.23 -0.36 0.21 -0.18 0.50 -0.11 -0.01 0.01 0.03 18 1 -0.17 0.31 -0.14 0.09 -0.42 0.11 0.07 -0.08 0.03 19 6 0.01 0.00 0.01 0.00 0.00 0.00 0.12 0.00 0.10 20 1 0.02 0.00 0.01 0.00 0.01 0.00 -0.07 0.00 0.04 21 1 0.01 0.00 0.00 0.00 0.01 0.00 0.02 0.00 -0.08 22 8 0.00 -0.02 0.00 0.00 0.00 0.00 -0.14 -0.03 -0.11 23 8 0.00 0.02 0.00 0.00 0.00 0.00 -0.14 0.03 -0.11 37 38 39 A A A Frequencies -- 1172.5109 1190.5399 1195.9562 Red. masses -- 1.2409 1.3353 1.0269 Frc consts -- 1.0051 1.1151 0.8654 IR Inten -- 10.9944 3.5732 0.2045 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.06 0.06 -0.04 0.00 0.00 0.00 2 6 0.01 0.01 0.03 0.00 0.00 0.00 0.01 0.01 0.02 3 6 0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 0.01 -0.02 4 6 0.01 0.00 0.01 0.06 0.06 0.04 0.00 0.00 0.00 5 1 0.08 -0.05 0.03 0.37 -0.39 0.21 0.01 0.01 -0.02 6 1 0.08 0.05 0.03 -0.37 -0.39 -0.21 -0.01 0.01 0.02 7 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.01 -0.01 0.00 8 1 0.09 0.62 0.29 0.00 0.00 0.01 -0.06 -0.33 -0.16 9 6 0.00 -0.04 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 10 1 0.09 -0.62 0.29 0.00 0.00 -0.01 0.06 -0.33 0.16 11 1 0.01 -0.03 -0.03 -0.02 0.00 -0.02 -0.31 0.00 -0.48 12 1 0.01 0.03 -0.03 0.02 0.00 0.02 0.31 0.00 0.48 13 6 -0.02 -0.07 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 14 1 0.02 0.00 0.02 0.00 0.00 -0.01 0.03 0.07 0.00 15 1 -0.03 -0.05 -0.02 0.00 0.03 0.01 0.02 0.17 0.05 16 6 -0.02 0.07 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 17 1 0.02 0.00 0.02 0.00 0.00 0.01 -0.03 0.07 0.00 18 1 -0.03 0.05 -0.02 0.00 0.03 -0.01 -0.02 0.17 -0.05 19 6 0.02 0.00 0.01 0.00 0.04 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.00 0.41 0.00 0.00 -0.02 0.00 21 1 0.01 0.00 0.00 0.00 0.35 0.00 0.00 -0.02 0.00 22 8 -0.02 -0.01 -0.02 -0.03 -0.05 -0.03 0.00 0.00 0.00 23 8 -0.02 0.01 -0.02 0.03 -0.05 0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1207.2267 1267.8317 1277.9887 Red. masses -- 1.0782 1.1121 1.1942 Frc consts -- 0.9258 1.0532 1.1492 IR Inten -- 1.1812 16.2027 19.4682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.02 0.01 0.00 -0.01 0.00 -0.01 0.02 -0.01 3 6 -0.01 -0.02 0.01 0.00 -0.01 0.00 -0.01 -0.02 -0.01 4 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.01 -0.02 0.01 -0.01 0.00 -0.02 0.01 0.00 6 1 0.01 -0.01 -0.02 -0.01 -0.01 0.00 -0.02 -0.01 0.00 7 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 8 1 0.00 0.06 0.02 0.00 -0.01 0.00 0.01 0.07 0.05 9 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 10 1 0.00 -0.06 0.02 0.00 -0.01 0.00 0.01 -0.07 0.05 11 1 -0.16 -0.02 -0.23 -0.03 -0.01 -0.05 -0.09 -0.01 -0.09 12 1 -0.16 0.02 -0.23 0.03 -0.01 0.05 -0.09 0.01 -0.09 13 6 0.00 0.03 0.00 -0.04 0.04 -0.04 -0.02 0.08 -0.02 14 1 0.20 0.36 0.20 0.07 -0.20 0.45 0.01 -0.30 0.36 15 1 0.24 0.36 0.14 0.46 -0.18 -0.06 0.36 -0.31 -0.11 16 6 0.00 -0.03 0.00 0.04 0.04 0.04 -0.02 -0.08 -0.02 17 1 0.20 -0.36 0.20 -0.07 -0.20 -0.45 0.01 0.30 0.36 18 1 0.24 -0.36 0.14 -0.46 -0.18 0.06 0.36 0.31 -0.11 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 20 1 0.02 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.01 21 1 0.00 0.00 0.02 0.00 0.00 0.00 0.02 0.00 0.09 22 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1286.9513 1288.6513 1302.5122 Red. masses -- 1.1967 1.8013 1.5750 Frc consts -- 1.1678 1.7624 1.5744 IR Inten -- 1.4119 28.7976 13.3732 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.01 0.00 -0.01 0.06 -0.05 0.05 2 6 -0.01 0.02 -0.01 -0.03 0.05 -0.02 0.01 0.00 0.01 3 6 -0.01 -0.02 -0.01 -0.03 -0.05 -0.02 -0.01 0.00 -0.01 4 6 0.02 0.00 0.01 -0.01 0.00 -0.01 -0.06 -0.05 -0.05 5 1 0.03 -0.02 0.02 -0.03 0.01 -0.01 -0.12 0.15 -0.09 6 1 0.03 0.02 0.02 -0.03 -0.01 -0.01 0.12 0.15 0.09 7 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 8 1 0.00 0.05 0.04 0.03 0.19 0.11 -0.01 -0.07 -0.04 9 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 10 1 0.00 -0.05 0.04 0.03 -0.19 0.11 0.01 -0.07 0.04 11 1 -0.07 -0.01 -0.08 -0.22 -0.03 -0.25 0.03 0.00 0.05 12 1 -0.07 0.01 -0.08 -0.22 0.03 -0.25 -0.03 0.00 -0.05 13 6 0.03 0.05 0.02 0.07 0.15 0.05 0.00 0.00 0.00 14 1 -0.04 0.03 -0.15 -0.09 -0.01 -0.24 0.01 0.02 0.02 15 1 -0.16 0.01 -0.01 -0.29 -0.07 -0.05 0.02 0.02 0.01 16 6 0.03 -0.05 0.02 0.07 -0.15 0.05 0.00 0.00 0.00 17 1 -0.04 -0.03 -0.15 -0.09 0.01 -0.24 -0.01 0.02 -0.02 18 1 -0.16 -0.01 -0.01 -0.29 0.07 -0.05 -0.02 0.02 -0.01 19 6 -0.06 0.00 -0.05 0.04 0.00 0.03 0.00 -0.14 0.00 20 1 0.66 0.00 0.05 -0.38 0.00 -0.03 0.00 0.64 0.00 21 1 0.17 0.00 0.62 -0.10 0.00 -0.36 0.00 0.66 0.00 22 8 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.05 0.04 -0.03 23 8 -0.02 0.00 -0.01 0.01 0.00 0.01 0.05 0.04 0.03 46 47 48 A A A Frequencies -- 1306.8524 1347.3716 1405.3723 Red. masses -- 1.3221 1.8394 3.1552 Frc consts -- 1.3303 1.9674 3.6716 IR Inten -- 0.3809 17.7184 3.5872 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.02 -0.06 -0.01 2 6 -0.05 0.02 -0.06 0.05 -0.05 0.05 0.06 -0.04 0.13 3 6 0.05 0.02 0.06 -0.05 -0.05 -0.05 0.06 0.04 0.13 4 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 0.06 -0.01 5 1 -0.03 0.03 -0.01 0.01 -0.01 0.00 -0.07 -0.03 0.02 6 1 0.03 0.03 0.01 -0.01 -0.01 0.00 -0.07 0.03 0.02 7 6 -0.01 -0.06 -0.03 0.00 0.03 0.01 -0.02 0.27 -0.02 8 1 0.07 0.43 0.23 -0.03 -0.19 -0.11 -0.08 -0.22 -0.25 9 6 0.01 -0.06 0.03 0.00 0.03 -0.01 -0.02 -0.27 -0.02 10 1 -0.07 0.43 -0.23 0.03 -0.19 0.11 -0.08 0.22 -0.25 11 1 -0.22 0.01 -0.34 -0.03 -0.03 0.00 -0.23 -0.02 -0.46 12 1 0.22 0.01 0.34 0.03 -0.03 0.00 -0.23 0.02 -0.46 13 6 0.00 0.03 -0.01 0.10 0.11 0.09 -0.02 0.00 -0.03 14 1 -0.08 -0.15 -0.08 -0.17 -0.38 -0.10 -0.01 -0.03 -0.02 15 1 -0.12 -0.14 -0.07 -0.15 -0.43 -0.15 -0.08 -0.08 -0.05 16 6 0.00 0.03 0.01 -0.10 0.11 -0.09 -0.02 0.00 -0.03 17 1 0.08 -0.15 0.08 0.17 -0.38 0.10 -0.01 0.03 -0.02 18 1 0.12 -0.14 0.07 0.15 -0.43 0.15 -0.08 0.08 -0.05 19 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.08 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 1 0.00 0.08 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 23 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 49 50 51 A A A Frequencies -- 1502.6565 1616.1648 1673.6077 Red. masses -- 6.0105 8.5380 8.5602 Frc consts -- 7.9961 13.1394 14.1267 IR Inten -- 16.7747 12.4135 4.1890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.39 0.02 0.01 0.32 -0.02 -0.01 0.00 0.00 2 6 0.15 0.08 0.15 -0.15 -0.15 -0.26 0.17 0.16 0.34 3 6 0.15 -0.08 0.15 -0.15 0.15 -0.26 -0.17 0.16 -0.34 4 6 -0.06 -0.39 0.02 0.01 -0.32 -0.02 0.01 0.00 0.00 5 1 0.37 0.15 0.05 0.11 0.11 0.19 0.03 0.01 -0.03 6 1 0.37 -0.15 0.05 0.11 -0.11 0.19 -0.03 0.01 0.03 7 6 -0.05 -0.05 -0.13 0.08 0.26 0.23 -0.14 -0.20 -0.33 8 1 -0.10 -0.09 -0.12 0.10 0.06 0.12 -0.04 0.29 0.02 9 6 -0.05 0.05 -0.13 0.08 -0.26 0.23 0.14 -0.20 0.33 10 1 -0.10 0.09 -0.12 0.10 -0.06 0.12 0.04 0.29 -0.02 11 1 -0.14 -0.06 -0.02 0.01 0.13 -0.01 0.08 0.16 0.04 12 1 -0.14 0.06 -0.02 0.01 -0.13 -0.01 -0.08 0.16 -0.04 13 6 -0.03 0.01 -0.02 0.03 -0.02 0.02 0.03 -0.01 0.04 14 1 -0.09 -0.13 -0.10 0.06 0.10 0.08 0.02 0.05 0.06 15 1 -0.10 -0.11 -0.04 0.14 0.11 0.04 0.14 0.09 0.03 16 6 -0.03 -0.01 -0.02 0.03 0.02 0.02 -0.03 -0.01 -0.04 17 1 -0.09 0.13 -0.10 0.06 -0.10 0.08 -0.02 0.05 -0.06 18 1 -0.10 0.11 -0.04 0.14 -0.11 0.04 -0.14 0.09 -0.03 19 6 -0.03 0.00 -0.02 -0.02 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 21 1 -0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 22 8 0.02 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2651.9829 2660.8032 2674.4023 Red. masses -- 1.0782 1.0956 1.0891 Frc consts -- 4.4678 4.5700 4.5895 IR Inten -- 1.7625 26.1712 71.8940 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 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 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 6 -0.04 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 0.05 14 1 0.48 -0.18 -0.15 0.00 0.00 0.00 0.49 -0.19 -0.16 15 1 0.01 0.16 -0.42 0.00 0.00 0.00 0.01 0.17 -0.41 16 6 0.04 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 0.05 17 1 -0.48 -0.18 0.15 0.00 0.00 0.00 0.49 0.19 -0.16 18 1 -0.01 0.16 0.42 0.00 0.00 0.00 0.01 -0.17 -0.41 19 6 0.00 0.00 0.00 0.05 0.00 -0.07 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.06 0.00 0.75 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.63 0.00 0.17 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 -- 2698.8714 2736.4212 2738.1205 Red. masses -- 1.0401 1.0545 1.0470 Frc consts -- 4.4635 4.6524 4.6249 IR Inten -- 25.5179 3.8261 40.8870 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 0.01 -0.02 0.00 -0.01 0.01 0.00 3 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.02 0.02 -0.01 -0.03 -0.02 0.00 0.00 0.00 6 1 0.01 -0.02 0.02 0.01 -0.03 0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.02 -0.02 0.03 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 -0.02 -0.02 -0.03 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.03 0.19 -0.02 0.02 0.15 -0.02 12 1 0.00 0.00 0.00 -0.03 0.19 0.02 0.02 -0.15 -0.02 13 6 0.00 0.00 0.00 -0.02 0.03 -0.02 -0.03 0.02 -0.03 14 1 0.00 0.00 0.00 0.39 -0.14 -0.15 0.39 -0.14 -0.16 15 1 0.00 0.00 0.00 -0.04 -0.17 0.48 -0.05 -0.18 0.50 16 6 0.00 0.00 0.00 0.02 0.03 0.02 -0.03 -0.02 -0.03 17 1 0.00 0.00 0.00 -0.39 -0.14 0.15 0.39 0.14 -0.16 18 1 0.00 0.00 0.00 0.04 -0.17 -0.48 -0.05 0.18 0.50 19 6 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.09 0.00 0.65 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.72 0.00 -0.24 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 58 59 60 A A A Frequencies -- 2739.9906 2744.1056 2753.4389 Red. masses -- 1.0684 1.0698 1.0753 Frc consts -- 4.7260 4.7462 4.8033 IR Inten -- 45.1495 17.3516 212.6032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.02 -0.04 -0.03 2 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 -0.01 0.00 3 6 0.00 -0.05 0.01 0.00 -0.05 0.01 0.00 -0.01 0.00 4 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.02 -0.04 0.03 5 1 -0.07 -0.13 -0.11 0.05 0.08 0.07 0.25 0.47 0.42 6 1 0.07 -0.13 0.11 0.05 -0.08 0.07 -0.25 0.47 -0.42 7 6 -0.01 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 8 1 0.09 -0.09 0.14 -0.09 0.09 -0.14 0.01 -0.01 0.01 9 6 0.01 0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 10 1 -0.09 -0.09 -0.14 -0.09 -0.09 -0.14 -0.01 -0.01 -0.01 11 1 0.09 0.61 -0.07 0.10 0.64 -0.08 0.03 0.19 -0.02 12 1 -0.09 0.61 0.07 0.10 -0.64 -0.08 -0.03 0.19 0.02 13 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 14 1 -0.11 0.04 0.04 -0.07 0.02 0.03 0.00 0.00 0.00 15 1 0.01 0.05 -0.15 0.01 0.04 -0.12 0.00 0.01 -0.02 16 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 17 1 0.11 0.04 -0.04 -0.07 -0.02 0.03 0.00 0.00 0.00 18 1 -0.01 0.05 0.15 0.01 -0.04 -0.12 0.00 0.01 0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2759.1306 2761.6138 2769.5122 Red. masses -- 1.0707 1.0850 1.0791 Frc consts -- 4.8026 4.8754 4.8765 IR Inten -- 53.7730 200.1040 32.0338 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.04 -0.03 0.01 0.01 0.01 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 -0.02 0.04 -0.03 0.01 -0.01 0.01 5 1 -0.02 -0.03 -0.02 0.25 0.45 0.41 -0.08 -0.15 -0.14 6 1 0.02 -0.03 0.02 0.25 -0.45 0.41 -0.08 0.15 -0.14 7 6 0.02 -0.03 0.04 -0.01 0.01 -0.02 -0.02 0.02 -0.04 8 1 -0.31 0.33 -0.51 0.12 -0.12 0.19 0.29 -0.31 0.47 9 6 -0.02 -0.03 -0.04 -0.01 -0.01 -0.02 -0.02 -0.02 -0.04 10 1 0.31 0.33 0.51 0.12 0.12 0.19 0.29 0.31 0.47 11 1 0.03 0.19 -0.02 -0.01 -0.05 0.01 0.03 0.20 -0.03 12 1 -0.03 0.19 0.02 -0.01 0.05 0.01 0.03 -0.20 -0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.01 15 1 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.01 18 1 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 -0.04 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 21 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.01 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 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 -- 925.327251671.839961822.47401 X 0.99933 0.00000 0.03650 Y 0.00000 1.00000 0.00000 Z -0.03650 0.00000 0.99933 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09360 0.05181 0.04753 Rotational constants (GHZ): 1.95038 1.07949 0.99027 1 imaginary frequencies ignored. Zero-point vibrational energy 470112.2 (Joules/Mol) 112.35952 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.00 216.51 217.43 288.83 293.23 (Kelvin) 307.63 337.66 503.12 661.43 751.40 771.11 809.89 998.35 1101.26 1129.40 1142.27 1180.55 1241.75 1261.87 1322.43 1364.57 1377.79 1399.27 1426.87 1432.31 1453.69 1485.14 1502.30 1505.77 1521.25 1576.63 1592.86 1638.95 1645.24 1678.67 1686.98 1712.92 1720.71 1736.93 1824.12 1838.74 1851.63 1854.08 1874.02 1880.27 1938.56 2022.01 2161.98 2325.30 2407.95 3815.61 3828.30 3847.86 3883.07 3937.09 3939.54 3942.23 3948.15 3961.58 3969.77 3973.34 3984.71 Zero-point correction= 0.179056 (Hartree/Particle) Thermal correction to Energy= 0.188620 Thermal correction to Enthalpy= 0.189564 Thermal correction to Gibbs Free Energy= 0.144279 Sum of electronic and zero-point Energies= 0.170494 Sum of electronic and thermal Energies= 0.180057 Sum of electronic and thermal Enthalpies= 0.181002 Sum of electronic and thermal Free Energies= 0.135716 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.361 37.658 95.311 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.423 Vibrational 116.583 31.697 24.919 Vibration 1 0.596 1.976 4.658 Vibration 2 0.618 1.902 2.666 Vibration 3 0.619 1.901 2.658 Vibration 4 0.638 1.839 2.126 Vibration 5 0.639 1.834 2.098 Vibration 6 0.644 1.820 2.011 Vibration 7 0.655 1.788 1.843 Vibration 8 0.727 1.576 1.168 Vibration 9 0.818 1.339 0.767 Vibration 10 0.877 1.201 0.605 Vibration 11 0.891 1.171 0.574 Vibration 12 0.919 1.112 0.518 Q Log10(Q) Ln(Q) Total Bot 0.433070D-66 -66.363442 -152.807472 Total V=0 0.992109D+16 15.996560 36.833439 Vib (Bot) 0.977364D-80 -80.009944 -184.229703 Vib (Bot) 1 0.381164D+01 0.581112 1.338059 Vib (Bot) 2 0.134729D+01 0.129461 0.298095 Vib (Bot) 3 0.134132D+01 0.127533 0.293655 Vib (Bot) 4 0.992994D+00 -0.003053 -0.007031 Vib (Bot) 5 0.976928D+00 -0.010137 -0.023342 Vib (Bot) 6 0.927504D+00 -0.032684 -0.075258 Vib (Bot) 7 0.837496D+00 -0.077017 -0.177339 Vib (Bot) 8 0.527723D+00 -0.277594 -0.639183 Vib (Bot) 9 0.370072D+00 -0.431713 -0.994057 Vib (Bot) 10 0.308435D+00 -0.510836 -1.176244 Vib (Bot) 11 0.296749D+00 -0.527610 -1.214867 Vib (Bot) 12 0.275328D+00 -0.560150 -1.289793 Vib (V=0) 0.223902D+03 2.350058 5.411209 Vib (V=0) 1 0.434429D+01 0.637919 1.468863 Vib (V=0) 2 0.193708D+01 0.287147 0.661180 Vib (V=0) 3 0.193148D+01 0.285891 0.658288 Vib (V=0) 4 0.161177D+01 0.207304 0.477334 Vib (V=0) 5 0.159745D+01 0.203426 0.468406 Vib (V=0) 6 0.155369D+01 0.191364 0.440633 Vib (V=0) 7 0.147540D+01 0.168909 0.388927 Vib (V=0) 8 0.122697D+01 0.088836 0.204551 Vib (V=0) 9 0.112206D+01 0.050014 0.115163 Vib (V=0) 10 0.108748D+01 0.036421 0.083863 Vib (V=0) 11 0.108143D+01 0.033998 0.078284 Vib (V=0) 12 0.107079D+01 0.029706 0.068400 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.601066D+06 5.778922 13.306460 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013750965 -0.005655651 -0.010356889 2 6 0.013814903 0.005495525 0.010394143 3 6 0.013814527 -0.005494494 0.010395099 4 6 -0.013750139 0.005654661 -0.010357605 5 1 -0.000003782 0.000025609 -0.000013522 6 1 -0.000004018 -0.000025655 -0.000013630 7 6 -0.000017076 0.000104160 -0.000016159 8 1 -0.000016164 -0.000003774 0.000009077 9 6 -0.000017200 -0.000104137 -0.000016292 10 1 -0.000016125 0.000003754 0.000009135 11 1 0.000012873 -0.000054555 -0.000012250 12 1 0.000012755 0.000054513 -0.000012334 13 6 0.000055295 -0.000110329 0.000102017 14 1 -0.000059052 -0.000005441 -0.000031507 15 1 -0.000007650 -0.000029803 -0.000055942 16 6 0.000055270 0.000110303 0.000101991 17 1 -0.000059025 0.000005414 -0.000031419 18 1 -0.000007585 0.000029822 -0.000055923 19 6 0.000025097 -0.000000061 -0.000013359 20 1 -0.000008311 0.000000000 0.000007883 21 1 -0.000012847 0.000000009 0.000004471 22 8 -0.000030330 -0.000001730 -0.000018490 23 8 -0.000030451 0.000001861 -0.000018496 ------------------------------------------------------------------- Cartesian Forces: Max 0.013814903 RMS 0.004365453 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017732264 RMS 0.002024544 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 --- 0.00107 0.00365 0.00507 0.00991 0.01088 Eigenvalues --- 0.01110 0.01686 0.01804 0.01922 0.01967 Eigenvalues --- 0.02395 0.02422 0.02568 0.02919 0.02923 Eigenvalues --- 0.03186 0.03210 0.03589 0.04015 0.04126 Eigenvalues --- 0.04770 0.04794 0.05680 0.06539 0.06690 Eigenvalues --- 0.06698 0.07071 0.07172 0.07820 0.08542 Eigenvalues --- 0.08898 0.09346 0.10136 0.10377 0.10542 Eigenvalues --- 0.11184 0.14342 0.20290 0.23823 0.24352 Eigenvalues --- 0.24650 0.25118 0.25194 0.25201 0.26361 Eigenvalues --- 0.26502 0.26822 0.26920 0.27039 0.27647 Eigenvalues --- 0.28231 0.31163 0.32441 0.32704 0.34399 Eigenvalues --- 0.36497 0.37537 0.42019 0.54150 0.54728 Eigenvalues --- 0.604091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 59.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046198 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.01773 0.00000 0.00000 0.00000 4.15740 R2 2.60469 -0.00129 0.00000 -0.00011 -0.00011 2.60459 R3 2.02444 0.00002 0.00000 0.00011 0.00011 2.02455 R4 2.66698 0.00004 0.00000 0.00007 0.00007 2.66706 R5 2.58689 0.00032 0.00000 -0.00008 -0.00008 2.58680 R6 2.05942 0.00005 0.00000 0.00025 0.00025 2.05967 R7 2.85161 0.00023 0.00000 -0.00013 -0.00013 2.85148 R8 4.15740 0.01773 0.00000 0.00000 0.00000 4.15740 R9 2.58689 0.00032 0.00000 -0.00008 -0.00008 2.58680 R10 2.05942 0.00005 0.00000 0.00025 0.00025 2.05967 R11 2.85161 0.00023 0.00000 -0.00013 -0.00013 2.85148 R12 2.02444 0.00002 0.00000 0.00011 0.00011 2.02455 R13 2.66698 0.00004 0.00000 0.00007 0.00007 2.66706 R14 2.05264 0.00001 0.00000 0.00002 0.00002 2.05265 R15 2.70300 0.00076 0.00000 0.00029 0.00029 2.70330 R16 2.05264 0.00001 0.00000 0.00002 0.00002 2.05265 R17 2.10151 -0.00006 0.00000 -0.00031 -0.00031 2.10121 R18 2.08952 0.00006 0.00000 0.00029 0.00029 2.08980 R19 2.91332 0.00078 0.00000 0.00031 0.00031 2.91362 R20 2.10151 -0.00006 0.00000 -0.00030 -0.00030 2.10121 R21 2.08952 0.00006 0.00000 0.00029 0.00029 2.08980 R22 2.07439 0.00001 0.00000 0.00003 0.00003 2.07442 R23 2.07329 0.00001 0.00000 0.00005 0.00005 2.07334 R24 2.74801 -0.00007 0.00000 -0.00005 -0.00005 2.74796 R25 2.74801 -0.00007 0.00000 -0.00005 -0.00005 2.74796 A1 1.88349 -0.00090 0.00000 0.00001 0.00001 1.88350 A2 1.44775 0.00048 0.00000 -0.00035 -0.00035 1.44740 A3 1.75479 0.00038 0.00000 0.00083 0.00083 1.75563 A4 2.33977 -0.00002 0.00000 0.00015 0.00015 2.33993 A5 1.91460 0.00018 0.00000 -0.00001 -0.00001 1.91459 A6 1.95196 -0.00011 0.00000 -0.00030 -0.00030 1.95166 A7 1.67262 0.00029 0.00000 -0.00075 -0.00075 1.67187 A8 1.70327 -0.00058 0.00000 0.00043 0.00043 1.70371 A9 1.63412 0.00038 0.00000 0.00029 0.00029 1.63441 A10 2.10630 0.00025 0.00000 -0.00001 -0.00001 2.10629 A11 2.11390 -0.00053 0.00000 0.00037 0.00037 2.11428 A12 2.01211 0.00025 0.00000 -0.00034 -0.00034 2.01177 A13 1.67262 0.00029 0.00000 -0.00076 -0.00076 1.67187 A14 1.70327 -0.00058 0.00000 0.00044 0.00044 1.70371 A15 1.63412 0.00038 0.00000 0.00028 0.00028 1.63441 A16 2.10630 0.00025 0.00000 -0.00001 -0.00001 2.10629 A17 2.11390 -0.00053 0.00000 0.00038 0.00038 2.11428 A18 2.01211 0.00025 0.00000 -0.00034 -0.00034 2.01177 A19 1.88349 -0.00090 0.00000 0.00001 0.00001 1.88350 A20 2.33977 -0.00002 0.00000 0.00016 0.00016 2.33993 A21 1.91460 0.00018 0.00000 -0.00001 -0.00001 1.91459 A22 1.44775 0.00048 0.00000 -0.00035 -0.00035 1.44740 A23 1.75478 0.00038 0.00000 0.00085 0.00085 1.75563 A24 1.95197 -0.00011 0.00000 -0.00030 -0.00030 1.95166 A25 2.12099 -0.00015 0.00000 0.00017 0.00017 2.12116 A26 2.06619 0.00031 0.00000 -0.00005 -0.00005 2.06614 A27 2.07728 -0.00010 0.00000 -0.00013 -0.00013 2.07715 A28 2.06619 0.00031 0.00000 -0.00005 -0.00005 2.06614 A29 2.12099 -0.00015 0.00000 0.00017 0.00017 2.12116 A30 2.07728 -0.00010 0.00000 -0.00013 -0.00013 2.07715 A31 1.87231 -0.00009 0.00000 0.00016 0.00016 1.87247 A32 1.94079 -0.00011 0.00000 -0.00015 -0.00015 1.94064 A33 1.97618 0.00029 0.00000 -0.00004 -0.00004 1.97614 A34 1.83710 0.00004 0.00000 -0.00013 -0.00013 1.83698 A35 1.90475 -0.00034 0.00000 0.00030 0.00030 1.90506 A36 1.92630 0.00017 0.00000 -0.00013 -0.00013 1.92617 A37 1.97618 0.00029 0.00000 -0.00004 -0.00004 1.97614 A38 1.87231 -0.00009 0.00000 0.00016 0.00016 1.87247 A39 1.94079 -0.00011 0.00000 -0.00015 -0.00015 1.94064 A40 1.90475 -0.00034 0.00000 0.00030 0.00030 1.90505 A41 1.92630 0.00017 0.00000 -0.00013 -0.00013 1.92617 A42 1.83710 0.00004 0.00000 -0.00012 -0.00012 1.83697 A43 2.03113 -0.00001 0.00000 -0.00017 -0.00017 2.03097 A44 1.89582 -0.00006 0.00000 0.00007 0.00007 1.89590 A45 1.89582 -0.00006 0.00000 0.00007 0.00007 1.89590 A46 1.88781 0.00013 0.00000 0.00003 0.00003 1.88783 A47 1.88781 0.00013 0.00000 0.00003 0.00003 1.88783 A48 1.85811 -0.00014 0.00000 -0.00003 -0.00003 1.85809 A49 1.86496 -0.00010 0.00000 -0.00001 0.00000 1.86495 A50 1.86495 -0.00010 0.00000 0.00000 0.00000 1.86495 D1 -1.00602 0.00018 0.00000 -0.00037 -0.00037 -1.00640 D2 -3.13669 -0.00002 0.00000 -0.00029 -0.00029 -3.13698 D3 1.11985 -0.00026 0.00000 -0.00005 -0.00005 1.11980 D4 2.93596 0.00018 0.00000 -0.00043 -0.00043 2.93554 D5 0.80529 -0.00002 0.00000 -0.00034 -0.00034 0.80496 D6 -1.22135 -0.00026 0.00000 -0.00010 -0.00010 -1.22145 D7 0.99877 0.00023 0.00000 -0.00002 -0.00002 0.99875 D8 -1.13191 0.00003 0.00000 0.00007 0.00007 -1.13183 D9 3.12464 -0.00020 0.00000 0.00031 0.00031 3.12495 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -1.70453 0.00023 0.00000 0.00041 0.00041 -1.70412 D12 1.89651 0.00009 0.00000 0.00096 0.00096 1.89747 D13 1.70456 -0.00023 0.00000 -0.00044 -0.00044 1.70412 D14 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 -2.68213 -0.00014 0.00000 0.00054 0.00054 -2.68159 D16 -1.89649 -0.00009 0.00000 -0.00098 -0.00098 -1.89747 D17 2.68215 0.00014 0.00000 -0.00055 -0.00055 2.68159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.91043 0.00064 0.00000 -0.00012 -0.00012 -1.91055 D20 0.07077 -0.00012 0.00000 0.00028 0.00028 0.07106 D21 2.86191 -0.00001 0.00000 -0.00002 -0.00002 2.86190 D22 -1.78087 0.00043 0.00000 0.00059 0.00059 -1.78028 D23 1.15197 0.00078 0.00000 0.00049 0.00049 1.15246 D24 0.00663 -0.00002 0.00000 0.00063 0.00063 0.00726 D25 2.93948 0.00033 0.00000 0.00053 0.00053 2.94000 D26 2.79511 -0.00010 0.00000 0.00065 0.00065 2.79576 D27 -0.55523 0.00025 0.00000 0.00055 0.00055 -0.55469 D28 -1.19971 -0.00075 0.00000 0.00016 0.00016 -1.19956 D29 2.98097 -0.00045 0.00000 -0.00031 -0.00031 2.98066 D30 0.98088 -0.00039 0.00000 -0.00017 -0.00017 0.98071 D31 0.52898 -0.00026 0.00000 -0.00049 -0.00049 0.52849 D32 -1.57352 0.00005 0.00000 -0.00095 -0.00095 -1.57447 D33 2.70958 0.00011 0.00000 -0.00082 -0.00082 2.70876 D34 -2.94777 -0.00032 0.00000 -0.00042 -0.00042 -2.94819 D35 1.23291 -0.00002 0.00000 -0.00088 -0.00088 1.23203 D36 -0.76718 0.00004 0.00000 -0.00074 -0.00074 -0.76792 D37 1.00599 -0.00018 0.00000 0.00041 0.00041 1.00640 D38 -2.93600 -0.00018 0.00000 0.00046 0.00046 -2.93554 D39 -0.99879 -0.00023 0.00000 0.00004 0.00004 -0.99875 D40 3.13666 0.00002 0.00000 0.00032 0.00032 3.13698 D41 -0.80532 0.00002 0.00000 0.00037 0.00037 -0.80496 D42 1.13188 -0.00003 0.00000 -0.00005 -0.00005 1.13183 D43 -1.11988 0.00026 0.00000 0.00008 0.00008 -1.11980 D44 1.22132 0.00026 0.00000 0.00013 0.00013 1.22145 D45 -3.12466 0.00020 0.00000 -0.00028 -0.00028 -3.12495 D46 -1.15197 -0.00078 0.00000 -0.00049 -0.00049 -1.15246 D47 1.78087 -0.00043 0.00000 -0.00059 -0.00059 1.78028 D48 -2.93947 -0.00033 0.00000 -0.00053 -0.00053 -2.94000 D49 -0.00663 0.00002 0.00000 -0.00063 -0.00063 -0.00726 D50 0.55524 -0.00025 0.00000 -0.00055 -0.00055 0.55469 D51 -2.79511 0.00010 0.00000 -0.00065 -0.00065 -2.79576 D52 -2.98100 0.00045 0.00000 0.00034 0.00034 -2.98066 D53 -0.98091 0.00039 0.00000 0.00020 0.00020 -0.98071 D54 1.19968 0.00075 0.00000 -0.00012 -0.00012 1.19956 D55 1.57348 -0.00005 0.00000 0.00099 0.00099 1.57447 D56 -2.70962 -0.00011 0.00000 0.00086 0.00086 -2.70876 D57 -0.52902 0.00026 0.00000 0.00053 0.00053 -0.52849 D58 -1.23295 0.00002 0.00000 0.00092 0.00092 -1.23203 D59 0.76714 -0.00004 0.00000 0.00078 0.00078 0.76792 D60 2.94774 0.00032 0.00000 0.00046 0.00046 2.94819 D61 -0.07078 0.00012 0.00000 -0.00028 -0.00028 -0.07106 D62 1.91042 -0.00064 0.00000 0.00013 0.00013 1.91055 D63 -2.86193 0.00001 0.00000 0.00003 0.00003 -2.86190 D64 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D65 -2.93817 -0.00033 0.00000 0.00006 0.00006 -2.93811 D66 2.93818 0.00033 0.00000 -0.00007 -0.00007 2.93811 D67 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D68 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D69 2.08400 -0.00016 0.00000 0.00036 0.00036 2.08436 D70 -2.18838 -0.00021 0.00000 0.00031 0.00031 -2.18807 D71 -2.08394 0.00016 0.00000 -0.00041 -0.00041 -2.08436 D72 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D73 2.01084 -0.00005 0.00000 -0.00007 -0.00007 2.01076 D74 2.18843 0.00021 0.00000 -0.00036 -0.00036 2.18807 D75 -2.01078 0.00005 0.00000 0.00002 0.00002 -2.01076 D76 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D77 1.92718 0.00004 0.00000 -0.00033 -0.00033 1.92685 D78 -2.13678 0.00007 0.00000 -0.00047 -0.00047 -2.13726 D79 -0.11145 0.00021 0.00000 -0.00044 -0.00044 -0.11190 D80 -1.92718 -0.00004 0.00000 0.00033 0.00033 -1.92685 D81 2.13678 -0.00007 0.00000 0.00047 0.00047 2.13726 D82 0.11146 -0.00021 0.00000 0.00044 0.00044 0.11190 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 18:58:09 2018.