Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9820. 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.92816 0.12385 0.16663 C -0.70722 -0.50204 0.80791 C -0.70722 2.08931 0.80791 C -1.92816 1.46342 0.16663 H -2.73335 -0.48213 -0.24066 H -0.73134 -1.59563 0.78548 H -0.73134 3.1829 0.78548 H -2.73335 2.06941 -0.24066 C -0.6114 0.0164 2.26991 H 0.2976 -0.38333 2.7311 H -1.45822 -0.37481 2.84258 C -0.6114 1.57087 2.26991 H 0.29761 1.97059 2.7311 H -1.45822 1.96208 2.84258 C 1.03133 -0.20052 -0.32223 C 1.03133 1.3543 -0.32222 C 2.89278 0.57689 0.81149 H 1.00534 -0.60871 -1.33724 H 1.00534 1.7625 -1.33724 H 3.96132 0.57689 0.56417 H 2.77017 0.57689 1.90716 O 2.28858 -0.56807 0.24641 O 2.28858 1.72186 0.24641 Add virtual bond connecting atoms C15 and C2 Dist= 3.96D+00. Add virtual bond connecting atoms C16 and C3 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3396 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0941 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5542 calculate D2E/DX2 analytically ! ! R6 R(2,15) 2.0954 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5145 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0941 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.5542 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.2 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0949 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0946 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5545 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0949 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0946 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.5548 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0943 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.428 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0943 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.428 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0968 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.1025 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.4126 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4126 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4103 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.6994 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.8843 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 112.7448 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 108.0693 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 112.3984 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 110.7365 calculate D2E/DX2 analytically ! ! A8 A(6,2,15) 98.6889 calculate D2E/DX2 analytically ! ! A9 A(9,2,15) 114.092 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 112.7448 calculate D2E/DX2 analytically ! ! A11 A(4,3,12) 108.0693 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 106.3495 calculate D2E/DX2 analytically ! ! A13 A(7,3,12) 110.7366 calculate D2E/DX2 analytically ! ! A14 A(7,3,16) 109.9278 calculate D2E/DX2 analytically ! ! A15 A(12,3,16) 108.8485 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4102 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 123.8844 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 121.6994 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 109.0047 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 108.9801 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 109.4863 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.9449 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.4129 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.9409 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 109.4862 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 109.0047 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 108.9801 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 111.4129 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.9409 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.9449 calculate D2E/DX2 analytically ! ! A31 A(2,15,16) 98.2735 calculate D2E/DX2 analytically ! ! A32 A(2,15,18) 115.2691 calculate D2E/DX2 analytically ! ! A33 A(2,15,22) 118.5998 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 111.9015 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 104.9157 calculate D2E/DX2 analytically ! ! A36 A(18,15,22) 107.1126 calculate D2E/DX2 analytically ! ! A37 A(3,16,15) 109.5175 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 109.4556 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 113.9044 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 111.9015 calculate D2E/DX2 analytically ! ! A41 A(15,16,23) 104.9156 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 107.1126 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 109.4171 calculate D2E/DX2 analytically ! ! A44 A(20,17,22) 109.0569 calculate D2E/DX2 analytically ! ! A45 A(20,17,23) 109.0569 calculate D2E/DX2 analytically ! ! A46 A(21,17,22) 110.4868 calculate D2E/DX2 analytically ! ! A47 A(21,17,23) 110.4868 calculate D2E/DX2 analytically ! ! A48 A(22,17,23) 108.302 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 109.1024 calculate D2E/DX2 analytically ! ! A50 A(16,23,17) 109.1024 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -179.5094 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 57.7647 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -69.0249 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 1.3471 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -121.3787 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 111.8316 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) -179.1221 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.1221 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) -176.8954 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) 66.7174 calculate D2E/DX2 analytically ! ! D13 D(1,2,9,12) -54.7908 calculate D2E/DX2 analytically ! ! D14 D(6,2,9,10) 59.1611 calculate D2E/DX2 analytically ! ! D15 D(6,2,9,11) -57.2261 calculate D2E/DX2 analytically ! ! D16 D(6,2,9,12) -178.7343 calculate D2E/DX2 analytically ! ! D17 D(15,2,9,10) -51.0963 calculate D2E/DX2 analytically ! ! D18 D(15,2,9,11) -167.4836 calculate D2E/DX2 analytically ! ! D19 D(15,2,9,12) 71.0083 calculate D2E/DX2 analytically ! ! D20 D(1,2,15,16) 59.2281 calculate D2E/DX2 analytically ! ! D21 D(1,2,15,18) -59.8144 calculate D2E/DX2 analytically ! ! D22 D(1,2,15,22) 171.2853 calculate D2E/DX2 analytically ! ! D23 D(6,2,15,16) 178.3072 calculate D2E/DX2 analytically ! ! D24 D(6,2,15,18) 59.2646 calculate D2E/DX2 analytically ! ! D25 D(6,2,15,22) -69.6356 calculate D2E/DX2 analytically ! ! D26 D(9,2,15,16) -64.2608 calculate D2E/DX2 analytically ! ! D27 D(9,2,15,18) 176.6967 calculate D2E/DX2 analytically ! ! D28 D(9,2,15,22) 47.7964 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 179.5094 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) -1.3472 calculate D2E/DX2 analytically ! ! D31 D(12,3,4,1) -57.7647 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,8) 121.3787 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,1) 58.9698 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,8) -121.8868 calculate D2E/DX2 analytically ! ! D35 D(4,3,12,9) 54.7907 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 176.8953 calculate D2E/DX2 analytically ! ! D37 D(4,3,12,14) -66.7174 calculate D2E/DX2 analytically ! ! D38 D(7,3,12,9) 178.7342 calculate D2E/DX2 analytically ! ! D39 D(7,3,12,13) -59.1612 calculate D2E/DX2 analytically ! ! D40 D(7,3,12,14) 57.2261 calculate D2E/DX2 analytically ! ! D41 D(16,3,12,9) -60.3126 calculate D2E/DX2 analytically ! ! D42 D(16,3,12,13) 61.7921 calculate D2E/DX2 analytically ! ! D43 D(16,3,12,14) 178.1793 calculate D2E/DX2 analytically ! ! D44 D(4,3,16,15) -55.8803 calculate D2E/DX2 analytically ! ! D45 D(4,3,16,19) 67.1396 calculate D2E/DX2 analytically ! ! D46 D(4,3,16,23) -172.998 calculate D2E/DX2 analytically ! ! D47 D(7,3,16,15) -178.22 calculate D2E/DX2 analytically ! ! D48 D(7,3,16,19) -55.2 calculate D2E/DX2 analytically ! ! D49 D(7,3,16,23) 64.6624 calculate D2E/DX2 analytically ! ! D50 D(12,3,16,15) 60.3319 calculate D2E/DX2 analytically ! ! D51 D(12,3,16,19) -176.6482 calculate D2E/DX2 analytically ! ! D52 D(12,3,16,23) -56.7857 calculate D2E/DX2 analytically ! ! D53 D(2,9,12,3) 0.0 calculate D2E/DX2 analytically ! ! D54 D(2,9,12,13) -120.6509 calculate D2E/DX2 analytically ! ! D55 D(2,9,12,14) 120.3188 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) 120.6509 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -119.0303 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) -120.3188 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 119.0303 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D62 D(2,15,16,3) 0.0001 calculate D2E/DX2 analytically ! ! D63 D(2,15,16,19) -121.5588 calculate D2E/DX2 analytically ! ! D64 D(2,15,16,23) 122.6377 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,3) 121.5589 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,19) 0.0001 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,23) -115.8035 calculate D2E/DX2 analytically ! ! D68 D(22,15,16,3) -122.6376 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,19) 115.8036 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,23) 0.0001 calculate D2E/DX2 analytically ! ! D71 D(2,15,22,17) -96.8615 calculate D2E/DX2 analytically ! ! D72 D(16,15,22,17) 11.4897 calculate D2E/DX2 analytically ! ! D73 D(18,15,22,17) 130.5618 calculate D2E/DX2 analytically ! ! D74 D(3,16,23,17) 108.2623 calculate D2E/DX2 analytically ! ! D75 D(15,16,23,17) -11.4898 calculate D2E/DX2 analytically ! ! D76 D(19,16,23,17) -130.562 calculate D2E/DX2 analytically ! ! D77 D(20,17,22,15) -137.7489 calculate D2E/DX2 analytically ! ! D78 D(21,17,22,15) 101.9509 calculate D2E/DX2 analytically ! ! D79 D(23,17,22,15) -19.1875 calculate D2E/DX2 analytically ! ! D80 D(20,17,23,16) 137.749 calculate D2E/DX2 analytically ! ! D81 D(21,17,23,16) -101.9508 calculate D2E/DX2 analytically ! ! D82 D(22,17,23,16) 19.1876 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.928163 0.123851 0.166630 2 6 0 -0.707219 -0.502040 0.807906 3 6 0 -0.707218 2.089310 0.807910 4 6 0 -1.928163 1.463421 0.166631 5 1 0 -2.733348 -0.482134 -0.240662 6 1 0 -0.731340 -1.595629 0.785478 7 1 0 -0.731339 3.182900 0.785483 8 1 0 -2.733347 2.069408 -0.240659 9 6 0 -0.611397 0.016397 2.269913 10 1 0 0.297604 -0.383328 2.731096 11 1 0 -1.458218 -0.374810 2.842578 12 6 0 -0.611396 1.570870 2.269915 13 1 0 0.297605 1.970593 2.731099 14 1 0 -1.458217 1.962076 2.842581 15 6 0 1.031333 -0.200516 -0.322226 16 6 0 1.031333 1.354302 -0.322225 17 6 0 2.892777 0.576892 0.811493 18 1 0 1.005343 -0.608714 -1.337245 19 1 0 1.005342 1.762502 -1.337243 20 1 0 3.961317 0.576892 0.564168 21 1 0 2.770170 0.576892 1.907163 22 8 0 2.288580 -0.568074 0.246414 23 8 0 2.288581 1.721858 0.246414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514490 0.000000 3 C 2.401036 2.591350 0.000000 4 C 1.339570 2.401036 1.514491 0.000000 5 H 1.086935 2.281467 3.437591 2.144620 0.000000 6 H 2.184484 1.094085 3.685086 3.342625 2.510153 7 H 3.342626 3.685087 1.094086 2.184485 4.300406 8 H 2.144621 3.437590 2.281467 1.086935 2.551542 9 C 2.483791 1.554163 2.538425 2.872550 3.324785 10 H 3.433330 2.173113 3.289719 3.865359 4.245913 11 H 2.762283 2.172574 3.282646 3.280341 3.338240 12 C 2.872551 2.538426 1.554162 2.483792 3.875629 13 H 3.865359 3.289720 2.173113 3.433331 4.902439 14 H 3.280341 3.282646 2.172573 2.762284 4.136002 15 C 3.017086 2.095394 3.089186 3.430201 3.776080 16 C 3.242160 2.783121 2.200000 3.001583 4.189507 17 C 4.884931 3.758201 3.904790 4.944011 5.820811 18 H 3.376943 2.746984 3.848881 3.893693 3.898246 19 H 3.681340 3.558466 2.764298 3.310066 4.496519 20 H 5.920241 4.797784 4.913454 5.969082 6.825527 21 H 5.030808 3.803248 3.948163 5.088194 6.001949 22 O 4.273879 3.048679 4.043732 4.681266 5.046225 23 O 4.510091 3.773037 3.070034 4.225409 5.505869 6 7 8 9 10 6 H 0.000000 7 H 4.778529 0.000000 8 H 4.300405 2.510153 0.000000 9 C 2.194667 3.499237 3.875629 0.000000 10 H 2.512733 4.190718 4.902439 1.094876 0.000000 11 H 2.500082 4.173403 4.136001 1.094575 1.759378 12 C 3.499236 2.194667 3.324785 1.554473 2.204055 13 H 4.190717 2.512735 4.245913 2.204055 2.353921 14 H 4.173402 2.500083 3.338240 2.197890 2.931937 15 C 2.506065 3.972598 4.396819 3.076491 3.145561 16 C 3.610556 2.770884 3.832863 3.347795 3.588939 17 C 4.225488 4.463874 5.915057 3.836714 3.367762 18 H 2.914793 4.679570 4.727858 4.002024 4.135588 19 H 4.335787 3.088617 3.908258 4.321377 4.653693 20 H 5.175892 5.372269 6.906075 4.912579 4.363530 21 H 4.270667 4.506662 6.093393 3.446844 2.777493 22 O 3.235178 4.845648 5.693268 3.584134 3.189320 23 O 4.518432 3.397816 5.057449 3.925941 3.816994 11 12 13 14 15 11 H 0.000000 12 C 2.197890 0.000000 13 H 2.931937 1.094875 0.000000 14 H 2.336886 1.094575 1.759378 0.000000 15 C 4.030413 3.543383 3.817704 4.570631 0.000000 16 C 4.382199 3.076467 3.200150 4.072253 1.554818 17 C 4.895120 3.923546 3.515993 4.997519 2.314013 18 H 4.857444 4.513982 4.868792 5.490813 1.094333 19 H 5.301710 3.957544 4.134682 4.855912 2.210062 20 H 5.955522 4.980689 4.478926 6.039971 3.158301 21 H 4.433960 3.543242 2.955478 4.546757 2.932250 22 O 4.562446 4.132735 4.072158 5.213466 1.427978 23 O 5.017428 3.539381 3.193668 4.564677 2.366336 16 17 18 19 20 16 C 0.000000 17 C 2.314013 0.000000 18 H 2.210062 3.095988 0.000000 19 H 1.094333 3.095989 2.371216 0.000000 20 H 3.158301 1.096790 3.709288 3.709289 0.000000 21 H 2.932250 1.102509 3.878977 3.878977 1.795123 22 O 2.366337 1.412556 2.038707 3.096168 2.051820 23 O 1.427978 1.412556 3.096166 2.038706 2.051819 21 22 23 21 H 0.000000 22 O 2.073876 0.000000 23 O 2.073876 2.289932 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 2.077823 0.917784 -0.720648 2 6 0 0.932050 1.266685 0.206256 3 6 0 1.160415 -1.262594 -0.309198 4 6 0 2.195874 -0.389698 -0.987107 5 1 0 2.746287 1.679190 -1.114150 6 1 0 0.855578 2.341033 0.398481 7 1 0 1.276691 -2.323034 -0.552034 8 1 0 2.971144 -0.811234 -1.621687 9 6 0 1.130006 0.482886 1.533620 10 1 0 0.280071 0.680938 2.194785 11 1 0 2.023393 0.861053 2.040516 12 6 0 1.266995 -1.034352 1.224415 13 1 0 0.487512 -1.616599 1.726558 14 1 0 2.229333 -1.419857 1.575678 15 6 0 -0.938633 0.971614 -0.690492 16 6 0 -0.801612 -0.545961 -0.999767 17 6 0 -2.506578 -0.215043 0.529364 18 1 0 -1.120116 1.558068 -1.596417 19 1 0 -0.911149 -0.756349 -2.068085 20 1 0 -3.597295 -0.297012 0.448351 21 1 0 -2.201592 -0.400106 1.572561 22 8 0 -2.109519 1.077289 0.120050 23 8 0 -1.907717 -1.157791 -0.335452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9261341 0.9035328 0.8605775 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 371.3384345502 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) = 0.658705520571E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.96D-03 Max=1.99D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.46D-04 Max=7.90D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.00D-04 Max=1.48D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.14D-05 Max=2.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.28D-06 Max=7.33D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.80D-07 Max=9.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=1.48D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=2.54D-08 Max=1.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.13D-09 Max=5.77D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.15887 -1.07152 -1.05853 -0.95576 -0.94984 Alpha occ. eigenvalues -- -0.91562 -0.84831 -0.79198 -0.76469 -0.75838 Alpha occ. eigenvalues -- -0.64914 -0.63085 -0.61731 -0.61721 -0.57540 Alpha occ. eigenvalues -- -0.56208 -0.54398 -0.51440 -0.50219 -0.49615 Alpha occ. eigenvalues -- -0.48809 -0.47939 -0.45756 -0.44714 -0.44340 Alpha occ. eigenvalues -- -0.41858 -0.41049 -0.38699 -0.32648 -0.31802 Alpha virt. eigenvalues -- 0.00316 0.01352 0.05812 0.07411 0.08905 Alpha virt. eigenvalues -- 0.12479 0.13846 0.13973 0.14433 0.15781 Alpha virt. eigenvalues -- 0.15826 0.16978 0.17508 0.18868 0.19128 Alpha virt. eigenvalues -- 0.20028 0.20209 0.21012 0.21110 0.21222 Alpha virt. eigenvalues -- 0.22297 0.22428 0.22532 0.23201 0.23446 Alpha virt. eigenvalues -- 0.23568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.186005 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.048038 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.053104 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.179325 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852527 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.885495 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.882235 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853971 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.267869 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860890 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861865 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.273257 13 H 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859929 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863122 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.967694 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.954639 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.796765 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852654 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.863466 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.868678 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.890054 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.438514 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.439903 Mulliken charges: 1 1 C -0.186005 2 C -0.048038 3 C -0.053104 4 C -0.179325 5 H 0.147473 6 H 0.114505 7 H 0.117765 8 H 0.146029 9 C -0.267869 10 H 0.139110 11 H 0.138135 12 C -0.273257 13 H 0.140071 14 H 0.136878 15 C 0.032306 16 C 0.045361 17 C 0.203235 18 H 0.147346 19 H 0.136534 20 H 0.131322 21 H 0.109946 22 O -0.438514 23 O -0.439903 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038532 2 C 0.066468 3 C 0.064661 4 C -0.033297 9 C 0.009376 12 C 0.003691 15 C 0.179652 16 C 0.181895 17 C 0.444502 22 O -0.438514 23 O -0.439903 APT charges: 1 1 C -0.186005 2 C -0.048038 3 C -0.053104 4 C -0.179325 5 H 0.147473 6 H 0.114505 7 H 0.117765 8 H 0.146029 9 C -0.267869 10 H 0.139110 11 H 0.138135 12 C -0.273257 13 H 0.140071 14 H 0.136878 15 C 0.032306 16 C 0.045361 17 C 0.203235 18 H 0.147346 19 H 0.136534 20 H 0.131322 21 H 0.109946 22 O -0.438514 23 O -0.439903 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.038532 2 C 0.066468 3 C 0.064661 4 C -0.033297 9 C 0.009376 12 C 0.003691 15 C 0.179652 16 C 0.181895 17 C 0.444502 22 O -0.438514 23 O -0.439903 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6591 Y= 0.0373 Z= 0.2855 Tot= 1.6839 N-N= 3.713384345502D+02 E-N=-6.671367106761D+02 KE=-3.709167972700D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.172 -4.546 64.655 2.466 1.619 46.361 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030150305 -0.009753530 -0.001043531 2 6 0.018733123 -0.011873549 -0.018052733 3 6 0.008820992 -0.018840500 -0.012968788 4 6 0.029544288 0.011224084 0.001515187 5 1 0.006378719 -0.001968864 0.001662931 6 1 0.006427637 0.001373363 -0.004080579 7 1 0.014100520 -0.004643291 -0.008876832 8 1 0.006090652 0.001790498 0.001335112 9 6 0.015229809 0.010399462 -0.028759097 10 1 0.003868049 0.000211663 0.002404430 11 1 -0.003567356 -0.001390219 0.001261887 12 6 0.013459628 -0.009179177 -0.028211105 13 1 0.003941655 -0.000205633 0.002180497 14 1 -0.003498298 0.001289776 0.001755814 15 6 -0.051978283 0.047239399 0.036224557 16 6 -0.033878106 -0.014816962 0.024046526 17 6 0.017239381 0.000721313 0.026309904 18 1 -0.011363358 -0.011327640 0.012251023 19 1 -0.010396106 0.011079711 0.011156139 20 1 0.001968858 -0.000127881 -0.006342912 21 1 -0.005136410 0.000074798 0.001376174 22 8 -0.028964705 -0.019178392 -0.007010880 23 8 -0.027170993 0.017901572 -0.008133725 ------------------------------------------------------------------- Cartesian Forces: Max 0.051978283 RMS 0.016406716 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.089147790 RMS 0.012426223 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04173 -0.01797 0.00134 0.00194 0.00363 Eigenvalues --- 0.00970 0.01219 0.01282 0.01502 0.01786 Eigenvalues --- 0.02030 0.02483 0.02680 0.02754 0.02866 Eigenvalues --- 0.02996 0.03083 0.03175 0.03530 0.03706 Eigenvalues --- 0.03774 0.03997 0.04402 0.04992 0.05305 Eigenvalues --- 0.05767 0.05990 0.06102 0.06429 0.06694 Eigenvalues --- 0.07305 0.08624 0.08816 0.09158 0.09393 Eigenvalues --- 0.09507 0.09886 0.12421 0.14026 0.15330 Eigenvalues --- 0.22451 0.22752 0.22848 0.23917 0.24312 Eigenvalues --- 0.25132 0.25220 0.25747 0.25830 0.25842 Eigenvalues --- 0.26378 0.26881 0.27691 0.28304 0.28887 Eigenvalues --- 0.29218 0.30846 0.31255 0.32010 0.33387 Eigenvalues --- 0.37555 0.47158 0.65101 Eigenvectors required to have negative eigenvalues: R10 R6 R17 A8 D6 1 -0.75309 -0.56632 0.09232 0.07644 0.06941 D32 R7 D3 D76 D19 1 -0.06492 0.06449 0.06089 0.05949 -0.05868 RFO step: Lambda0=7.918406147D-02 Lambda=-8.43865368D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.284 Iteration 1 RMS(Cart)= 0.03268835 RMS(Int)= 0.00291083 Iteration 2 RMS(Cart)= 0.00461891 RMS(Int)= 0.00050200 Iteration 3 RMS(Cart)= 0.00000462 RMS(Int)= 0.00050198 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86197 -0.03093 0.00000 -0.03359 -0.03371 2.82826 R2 2.53142 0.01075 0.00000 0.01355 0.01387 2.54529 R3 2.05401 -0.00425 0.00000 -0.00153 -0.00153 2.05248 R4 2.06752 -0.00143 0.00000 0.00096 0.00096 2.06848 R5 2.93694 -0.02240 0.00000 -0.01792 -0.01825 2.91869 R6 3.95972 -0.08915 0.00000 -0.05346 -0.05342 3.90630 R7 2.86197 -0.03005 0.00000 -0.05027 -0.04988 2.81210 R8 2.06752 -0.00477 0.00000 -0.00667 -0.00667 2.06085 R9 2.93694 -0.02032 0.00000 -0.02891 -0.02842 2.90852 R10 4.15740 -0.08630 0.00000 0.23608 0.23578 4.39318 R11 2.05401 -0.00401 0.00000 -0.00036 -0.00036 2.05365 R12 2.06902 0.00415 0.00000 0.00433 0.00433 2.07334 R13 2.06845 0.00392 0.00000 0.00528 0.00528 2.07373 R14 2.93753 -0.00580 0.00000 -0.00326 -0.00304 2.93449 R15 2.06901 0.00412 0.00000 0.00465 0.00465 2.07366 R16 2.06845 0.00409 0.00000 0.00631 0.00631 2.07476 R17 2.93818 -0.01858 0.00000 -0.05435 -0.05476 2.88342 R18 2.06799 -0.00687 0.00000 -0.00490 -0.00490 2.06309 R19 2.69849 -0.01451 0.00000 -0.00494 -0.00505 2.69343 R20 2.06799 -0.00597 0.00000 -0.00974 -0.00974 2.05825 R21 2.69849 -0.01543 0.00000 -0.02432 -0.02413 2.67435 R22 2.07263 0.00335 0.00000 0.00000 0.00000 2.07263 R23 2.08344 0.00194 0.00000 -0.00068 -0.00068 2.08276 R24 2.66934 0.01548 0.00000 0.01306 0.01290 2.68225 R25 2.66934 0.01457 0.00000 0.01730 0.01724 2.68659 A1 1.99684 -0.00024 0.00000 0.01283 0.01250 2.00933 A2 2.12406 -0.00524 0.00000 -0.00730 -0.00713 2.11692 A3 2.16219 0.00546 0.00000 -0.00549 -0.00533 2.15686 A4 1.96777 0.00158 0.00000 0.01200 0.01182 1.97959 A5 1.88616 0.01337 0.00000 0.02538 0.02410 1.91027 A6 1.96172 -0.01117 0.00000 -0.01448 -0.01391 1.94781 A7 1.93272 0.00325 0.00000 0.00802 0.00787 1.94059 A8 1.72245 0.00451 0.00000 -0.02313 -0.02350 1.69894 A9 1.99128 -0.01279 0.00000 -0.01135 -0.01073 1.98055 A10 1.96777 0.00312 0.00000 0.02995 0.02838 1.99614 A11 1.88617 0.01069 0.00000 0.04218 0.04005 1.92622 A12 1.85615 -0.00777 0.00000 -0.05017 -0.04953 1.80662 A13 1.93272 0.00553 0.00000 0.02450 0.02287 1.95559 A14 1.91860 -0.00215 0.00000 -0.00335 -0.00276 1.91584 A15 1.89976 -0.01031 0.00000 -0.04824 -0.04768 1.85209 A16 1.99684 0.00103 0.00000 0.00954 0.00967 2.00651 A17 2.16219 0.00442 0.00000 -0.00653 -0.00661 2.15558 A18 2.12405 -0.00545 0.00000 -0.00290 -0.00298 2.12108 A19 1.90249 0.00163 0.00000 -0.00064 -0.00042 1.90207 A20 1.90206 -0.00136 0.00000 -0.00319 -0.00304 1.89902 A21 1.91090 0.00049 0.00000 0.01204 0.01144 1.92234 A22 1.86654 0.00049 0.00000 0.00036 0.00026 1.86680 A23 1.94452 -0.00089 0.00000 -0.00006 0.00027 1.94479 A24 1.93628 -0.00034 0.00000 -0.00883 -0.00885 1.92743 A25 1.91090 0.00228 0.00000 0.00822 0.00850 1.91939 A26 1.90249 -0.00015 0.00000 0.00631 0.00615 1.90864 A27 1.90206 -0.00055 0.00000 -0.00602 -0.00601 1.89605 A28 1.94452 -0.00094 0.00000 -0.00452 -0.00451 1.94001 A29 1.93628 -0.00143 0.00000 -0.00367 -0.00389 1.93240 A30 1.86654 0.00075 0.00000 -0.00048 -0.00044 1.86610 A31 1.71520 0.01148 0.00000 0.03779 0.03787 1.75307 A32 2.01183 -0.00776 0.00000 -0.03980 -0.04058 1.97125 A33 2.06996 -0.01402 0.00000 -0.03327 -0.03379 2.03616 A34 1.95305 0.00215 0.00000 0.02028 0.02080 1.97385 A35 1.83112 0.00409 0.00000 0.00558 0.00622 1.83734 A36 1.86947 0.00626 0.00000 0.01864 0.01726 1.88673 A37 1.91144 0.00073 0.00000 -0.03259 -0.03320 1.87825 A38 1.91036 -0.00514 0.00000 -0.03498 -0.03397 1.87639 A39 1.98801 -0.01402 0.00000 -0.01660 -0.01620 1.97180 A40 1.95305 0.00538 0.00000 0.04525 0.04429 1.99734 A41 1.83112 0.01011 0.00000 0.02216 0.02172 1.85284 A42 1.86947 0.00364 0.00000 0.02212 0.02038 1.88985 A43 1.90969 0.00516 0.00000 0.01340 0.01339 1.92308 A44 1.90340 0.00115 0.00000 0.00167 0.00177 1.90518 A45 1.90340 0.00062 0.00000 0.00025 0.00040 1.90381 A46 1.92836 0.00053 0.00000 -0.00234 -0.00248 1.92588 A47 1.92836 0.00113 0.00000 -0.00406 -0.00423 1.92413 A48 1.89023 -0.00871 0.00000 -0.00906 -0.00914 1.88109 A49 1.90420 -0.00129 0.00000 -0.00652 -0.00691 1.89728 A50 1.90420 -0.00449 0.00000 -0.00909 -0.00878 1.89542 D1 -3.13303 0.00345 0.00000 -0.00536 -0.00543 -3.13846 D2 1.00818 -0.01118 0.00000 -0.04138 -0.04161 0.96658 D3 -1.20471 0.00326 0.00000 -0.03555 -0.03583 -1.24054 D4 0.02351 0.00434 0.00000 -0.00849 -0.00834 0.01517 D5 -2.11846 -0.01029 0.00000 -0.04451 -0.04452 -2.16298 D6 1.95183 0.00416 0.00000 -0.03867 -0.03874 1.91309 D7 0.00000 0.00128 0.00000 -0.00833 -0.00807 -0.00807 D8 -3.12627 0.00146 0.00000 -0.01680 -0.01655 3.14036 D9 3.12627 0.00026 0.00000 -0.00513 -0.00510 3.12117 D10 0.00000 0.00044 0.00000 -0.01361 -0.01358 -0.01358 D11 -3.08741 0.00953 0.00000 0.03010 0.03021 -3.05720 D12 1.16444 0.00880 0.00000 0.03180 0.03183 1.19626 D13 -0.95628 0.00977 0.00000 0.03719 0.03754 -0.91874 D14 1.03256 -0.00359 0.00000 -0.00725 -0.00720 1.02536 D15 -0.99878 -0.00432 0.00000 -0.00555 -0.00558 -1.00437 D16 -3.11950 -0.00336 0.00000 -0.00016 0.00014 -3.11937 D17 -0.89180 -0.00389 0.00000 0.02282 0.02296 -0.86884 D18 -2.92314 -0.00462 0.00000 0.02452 0.02458 -2.89856 D19 1.23933 -0.00366 0.00000 0.02991 0.03029 1.26962 D20 1.03373 -0.00018 0.00000 0.00876 0.00832 1.04205 D21 -1.04396 -0.00652 0.00000 -0.02169 -0.02129 -1.06525 D22 2.98949 0.00686 0.00000 0.02734 0.02644 3.01594 D23 3.11205 -0.00035 0.00000 0.00388 0.00383 3.11587 D24 1.03436 -0.00670 0.00000 -0.02657 -0.02578 1.00858 D25 -1.21537 0.00669 0.00000 0.02246 0.02195 -1.19342 D26 -1.12156 0.00091 0.00000 -0.00484 -0.00453 -1.12609 D27 3.08394 -0.00544 0.00000 -0.03528 -0.03414 3.04980 D28 0.83420 0.00794 0.00000 0.01375 0.01360 0.84780 D29 3.13303 -0.00586 0.00000 -0.03074 -0.03128 3.10175 D30 -0.02351 -0.00594 0.00000 -0.02251 -0.02302 -0.04654 D31 -1.00818 0.01077 0.00000 0.04988 0.05071 -0.95747 D32 2.11846 0.01069 0.00000 0.05811 0.05897 2.17743 D33 1.02922 0.00008 0.00000 -0.01111 -0.01121 1.01801 D34 -2.12733 0.00000 0.00000 -0.00288 -0.00295 -2.13028 D35 0.95628 -0.00897 0.00000 -0.04859 -0.04946 0.90681 D36 3.08741 -0.00879 0.00000 -0.04500 -0.04569 3.04172 D37 -1.16444 -0.00828 0.00000 -0.04541 -0.04616 -1.21060 D38 3.11950 0.00574 0.00000 0.03325 0.03349 -3.13019 D39 -1.03256 0.00592 0.00000 0.03684 0.03727 -0.99529 D40 0.99878 0.00643 0.00000 0.03643 0.03679 1.03558 D41 -1.05265 -0.00013 0.00000 0.01324 0.01325 -1.03941 D42 1.07847 0.00006 0.00000 0.01684 0.01702 1.09550 D43 3.10982 0.00057 0.00000 0.01642 0.01655 3.12636 D44 -0.97530 -0.00170 0.00000 0.00174 0.00110 -0.97420 D45 1.17181 0.00212 0.00000 0.01402 0.01356 1.18537 D46 -3.01938 -0.00617 0.00000 0.00635 0.00561 -3.01378 D47 -3.11053 0.00054 0.00000 -0.00172 -0.00174 -3.11226 D48 -0.96342 0.00437 0.00000 0.01056 0.01073 -0.95270 D49 1.12857 -0.00393 0.00000 0.00288 0.00277 1.13134 D50 1.05299 0.00160 0.00000 0.00075 0.00139 1.05438 D51 -3.08309 0.00542 0.00000 0.01303 0.01386 -3.06923 D52 -0.99110 -0.00288 0.00000 0.00535 0.00590 -0.98519 D53 0.00000 -0.00121 0.00000 0.01193 0.01172 0.01172 D54 -2.10576 -0.00194 0.00000 0.00147 0.00125 -2.10450 D55 2.09996 -0.00132 0.00000 0.00747 0.00728 2.10724 D56 2.10576 0.00057 0.00000 0.01910 0.01906 2.12482 D57 0.00000 -0.00015 0.00000 0.00864 0.00859 0.00859 D58 -2.07747 0.00046 0.00000 0.01463 0.01462 -2.06285 D59 -2.09996 0.00038 0.00000 0.01368 0.01375 -2.08621 D60 2.07747 -0.00035 0.00000 0.00321 0.00328 2.08075 D61 0.00000 0.00027 0.00000 0.00921 0.00931 0.00931 D62 0.00000 -0.00018 0.00000 -0.00262 -0.00268 -0.00268 D63 -2.12160 0.00225 0.00000 0.03412 0.03487 -2.08673 D64 2.14043 -0.01051 0.00000 -0.02700 -0.02732 2.11311 D65 2.12160 -0.00182 0.00000 -0.01895 -0.01885 2.10276 D66 0.00000 0.00061 0.00000 0.01779 0.01870 0.01870 D67 -2.02115 -0.01215 0.00000 -0.04333 -0.04349 -2.06465 D68 -2.14043 0.00900 0.00000 0.01627 0.01619 -2.12424 D69 2.02115 0.01143 0.00000 0.05301 0.05373 2.07489 D70 0.00000 -0.00133 0.00000 -0.00811 -0.00846 -0.00845 D71 -1.69055 -0.00801 0.00000 -0.03179 -0.03151 -1.72207 D72 0.20053 0.00234 0.00000 0.00299 0.00296 0.20349 D73 2.27873 0.00983 0.00000 0.03796 0.03891 2.31765 D74 1.88953 -0.00023 0.00000 -0.02373 -0.02420 1.86533 D75 -0.20054 0.00002 0.00000 0.01093 0.01134 -0.18920 D76 -2.27874 -0.01295 0.00000 -0.06270 -0.06286 -2.34160 D77 -2.40417 0.00355 0.00000 0.01111 0.01122 -2.39295 D78 1.77938 -0.00388 0.00000 -0.00503 -0.00492 1.77446 D79 -0.33489 -0.00006 0.00000 0.00716 0.00748 -0.32741 D80 2.40417 -0.00486 0.00000 -0.01641 -0.01645 2.38773 D81 -1.77938 0.00260 0.00000 -0.00223 -0.00228 -1.78166 D82 0.33489 -0.00160 0.00000 -0.01336 -0.01359 0.32130 Item Value Threshold Converged? Maximum Force 0.089148 0.000450 NO RMS Force 0.012426 0.000300 NO Maximum Displacement 0.124551 0.001800 NO RMS Displacement 0.033516 0.001200 NO Predicted change in Energy=-3.909911D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.897163 0.127087 0.153280 2 6 0 -0.696750 -0.486749 0.803033 3 6 0 -0.773127 2.122321 0.843249 4 6 0 -1.931136 1.473457 0.170622 5 1 0 -2.678294 -0.487952 -0.284018 6 1 0 -0.696079 -1.580855 0.770390 7 1 0 -0.790681 3.212432 0.817446 8 1 0 -2.737767 2.058830 -0.262615 9 6 0 -0.577519 0.028496 2.254170 10 1 0 0.350397 -0.357137 2.694659 11 1 0 -1.406690 -0.381703 2.844451 12 6 0 -0.613103 1.580813 2.275052 13 1 0 0.302212 1.991967 2.719232 14 1 0 -1.453236 1.941931 2.882657 15 6 0 1.012762 -0.187902 -0.320028 16 6 0 1.059419 1.336884 -0.352338 17 6 0 2.876587 0.554773 0.828181 18 1 0 0.952725 -0.635636 -1.313924 19 1 0 1.008345 1.768215 -1.351164 20 1 0 3.946782 0.526807 0.589761 21 1 0 2.730829 0.580126 1.920357 22 8 0 2.245520 -0.588754 0.272525 23 8 0 2.296586 1.705476 0.227634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496651 0.000000 3 C 2.391751 2.610498 0.000000 4 C 1.346910 2.401262 1.488098 0.000000 5 H 1.086126 2.260132 3.422560 2.147573 0.000000 6 H 2.177267 1.094592 3.704694 3.348717 2.497076 7 H 3.344364 3.700402 1.090557 2.177855 4.297575 8 H 2.147374 3.432394 2.255388 1.086743 2.547566 9 C 2.482925 1.544504 2.532403 2.874258 3.335022 10 H 3.427040 2.166002 3.292072 3.863577 4.250011 11 H 2.782415 2.163894 3.267469 3.296366 3.378696 12 C 2.874725 2.539419 1.539123 2.485429 3.885054 13 H 3.859940 3.288431 2.166255 3.428135 4.904378 14 H 3.307602 3.285665 2.157378 2.793384 4.175276 15 C 2.964945 2.067125 3.143206 3.415755 3.703406 16 C 3.234290 2.782921 2.324772 3.039005 4.159951 17 C 4.840154 3.722115 3.972134 4.938680 5.760292 18 H 3.294889 2.687832 3.903625 3.868953 3.777143 19 H 3.660413 3.554262 2.848593 3.323140 4.452010 20 H 5.873838 4.757643 4.988733 5.968394 6.759057 21 H 4.974547 3.759646 3.976964 5.059005 5.937902 22 O 4.205766 2.991454 4.097302 4.659136 4.956192 23 O 4.481558 3.754596 3.158462 4.234467 5.460983 6 7 8 9 10 6 H 0.000000 7 H 4.794451 0.000000 8 H 4.299173 2.507683 0.000000 9 C 2.192184 3.499580 3.888847 0.000000 10 H 2.509065 4.191397 4.911122 1.097165 0.000000 11 H 2.498932 4.172053 4.169152 1.097370 1.763631 12 C 3.502433 2.195069 3.344017 1.552865 2.204553 13 H 4.190421 2.510128 4.258797 2.201233 2.349726 14 H 4.176718 2.513614 3.399474 2.196158 2.928164 15 C 2.459566 4.013543 4.372364 3.033531 3.091230 16 C 3.585456 2.882523 3.866248 3.344447 3.557613 17 C 4.162714 4.529031 5.913797 3.773759 3.270620 18 H 2.820702 4.731789 4.688830 3.938783 4.063139 19 H 4.315359 3.166248 3.911872 4.305812 4.617218 20 H 5.102061 5.450502 6.910631 4.846428 4.259805 21 H 4.211409 4.532823 6.071036 3.370592 2.672913 22 O 3.144064 4.895351 5.668264 3.503921 3.084132 23 O 4.477789 3.485686 5.070494 3.896099 3.758754 11 12 13 14 15 11 H 0.000000 12 C 2.192137 0.000000 13 H 2.927513 1.097336 0.000000 14 H 2.324414 1.097914 1.763749 0.000000 15 C 3.988136 3.536414 3.807074 4.568865 0.000000 16 C 4.388017 3.124101 3.230640 4.140617 1.525843 17 C 4.825846 3.914605 3.502714 4.989234 2.311665 18 H 4.787839 4.499468 4.857346 5.481222 1.091742 19 H 5.296955 3.976638 4.137247 4.900490 2.211257 20 H 5.879513 4.974302 4.468134 6.034910 3.153886 21 H 4.347198 3.508428 2.920561 4.504103 2.925910 22 O 4.471723 4.109606 4.052523 5.186324 1.425304 23 O 4.991823 3.560021 3.204320 4.600677 2.352237 16 17 18 19 20 16 C 0.000000 17 C 2.303785 0.000000 18 H 2.197014 3.115596 0.000000 19 H 1.089178 3.116459 2.404783 0.000000 20 H 3.143348 1.096787 3.733587 3.733992 0.000000 21 H 2.920863 1.102151 3.885912 3.883473 1.803294 22 O 2.346353 1.419385 2.047031 3.118055 2.058982 23 O 1.415206 1.421681 3.108564 2.038652 2.059986 21 22 23 21 H 0.000000 22 O 2.077777 0.000000 23 O 2.078531 2.295237 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 2.031831 0.962939 -0.694183 2 6 0 0.899186 1.259201 0.238185 3 6 0 1.251556 -1.266640 -0.319189 4 6 0 2.207763 -0.340528 -0.984335 5 1 0 2.661165 1.756114 -1.087224 6 1 0 0.779544 2.325957 0.452312 7 1 0 1.377610 -2.315193 -0.591148 8 1 0 2.987362 -0.707828 -1.646397 9 6 0 1.077293 0.445337 1.538722 10 1 0 0.200704 0.600939 2.179931 11 1 0 1.946037 0.835455 2.083985 12 6 0 1.276769 -1.058189 1.205544 13 1 0 0.495843 -1.673665 1.669753 14 1 0 2.239197 -1.417497 1.592900 15 6 0 -0.933035 0.965477 -0.672691 16 6 0 -0.825914 -0.511746 -1.039479 17 6 0 -2.492449 -0.246280 0.528837 18 1 0 -1.086070 1.611820 -1.539133 19 1 0 -0.897325 -0.717396 -2.106679 20 1 0 -3.584440 -0.317273 0.454963 21 1 0 -2.165094 -0.475268 1.556038 22 8 0 -2.084813 1.062675 0.161247 23 8 0 -1.904253 -1.158124 -0.389717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9196900 0.9087858 0.8664722 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 371.7883770986 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 -0.013882 0.002092 -0.005658 Ang= -1.73 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) = 0.618425732767E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0017 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 0.024528820 -0.006338722 -0.001294391 2 6 0.022886222 -0.013046701 -0.020544165 3 6 0.004323464 -0.014655631 -0.009786748 4 6 0.024350861 0.007863064 0.001823093 5 1 0.005510869 -0.001472588 0.000428105 6 1 0.004881052 0.000775231 -0.002904368 7 1 0.013559940 -0.003419934 -0.008413070 8 1 0.005154995 0.001577974 0.000177430 9 6 0.013362073 0.009463503 -0.023260448 10 1 0.003136759 0.000608240 0.002211443 11 1 -0.002632047 -0.001471056 0.001188577 12 6 0.012611964 -0.007850576 -0.023665210 13 1 0.003203491 -0.000114761 0.001756395 14 1 -0.002568614 0.000878689 0.001935885 15 6 -0.050873754 0.039955316 0.033420814 16 6 -0.027259119 -0.012294275 0.017681348 17 6 0.013993661 0.000575486 0.022456854 18 1 -0.010016186 -0.010729485 0.011067201 19 1 -0.010343167 0.011052757 0.010249044 20 1 0.001255375 -0.000287152 -0.005786348 21 1 -0.004602436 0.000278808 0.000747443 22 8 -0.023193519 -0.015776987 -0.004142290 23 8 -0.021270705 0.014428802 -0.005346592 ------------------------------------------------------------------- Cartesian Forces: Max 0.050873754 RMS 0.014335055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082005886 RMS 0.010808874 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04715 -0.01601 0.00134 0.00194 0.00363 Eigenvalues --- 0.00969 0.01218 0.01277 0.01501 0.01797 Eigenvalues --- 0.02029 0.02491 0.02679 0.02756 0.02865 Eigenvalues --- 0.02996 0.03083 0.03170 0.03534 0.03733 Eigenvalues --- 0.03772 0.03997 0.04405 0.04989 0.05291 Eigenvalues --- 0.05768 0.05991 0.06101 0.06428 0.06690 Eigenvalues --- 0.07269 0.08617 0.08813 0.09157 0.09393 Eigenvalues --- 0.09508 0.09885 0.12410 0.14019 0.15323 Eigenvalues --- 0.22450 0.22747 0.22851 0.23913 0.24308 Eigenvalues --- 0.25132 0.25219 0.25747 0.25830 0.25842 Eigenvalues --- 0.26377 0.26880 0.27678 0.28303 0.28886 Eigenvalues --- 0.29216 0.30844 0.31254 0.32012 0.33384 Eigenvalues --- 0.37555 0.47152 0.65064 Eigenvectors required to have negative eigenvalues: R10 R6 R17 A8 D32 1 -0.76174 -0.54229 0.09322 0.07535 -0.07388 D6 R7 D76 D3 D31 1 0.07325 0.06778 0.06525 0.06468 -0.06427 RFO step: Lambda0=6.364591370D-02 Lambda=-7.60751030D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.298 Iteration 1 RMS(Cart)= 0.03503217 RMS(Int)= 0.00271945 Iteration 2 RMS(Cart)= 0.00429824 RMS(Int)= 0.00052087 Iteration 3 RMS(Cart)= 0.00000414 RMS(Int)= 0.00052086 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82826 -0.02380 0.00000 -0.03000 -0.03008 2.79818 R2 2.54529 0.00922 0.00000 0.01463 0.01495 2.56024 R3 2.05248 -0.00330 0.00000 -0.00126 -0.00126 2.05122 R4 2.06848 -0.00069 0.00000 0.00196 0.00196 2.07044 R5 2.91869 -0.01702 0.00000 -0.01383 -0.01416 2.90453 R6 3.90630 -0.08201 0.00000 -0.07694 -0.07683 3.82947 R7 2.81210 -0.02329 0.00000 -0.04711 -0.04675 2.76535 R8 2.06085 -0.00344 0.00000 -0.00529 -0.00529 2.05556 R9 2.90852 -0.01539 0.00000 -0.02416 -0.02366 2.88486 R10 4.39318 -0.07366 0.00000 0.23303 0.23268 4.62586 R11 2.05365 -0.00305 0.00000 0.00018 0.00018 2.05382 R12 2.07334 0.00333 0.00000 0.00367 0.00367 2.07702 R13 2.07373 0.00318 0.00000 0.00466 0.00466 2.07839 R14 2.93449 -0.00434 0.00000 -0.00273 -0.00251 2.93198 R15 2.07366 0.00334 0.00000 0.00404 0.00404 2.07770 R16 2.07476 0.00333 0.00000 0.00578 0.00578 2.08054 R17 2.88342 -0.01447 0.00000 -0.05003 -0.05040 2.83303 R18 2.06309 -0.00512 0.00000 -0.00357 -0.00357 2.05952 R19 2.69343 -0.01057 0.00000 -0.00137 -0.00149 2.69194 R20 2.05825 -0.00454 0.00000 -0.00908 -0.00908 2.04917 R21 2.67435 -0.01150 0.00000 -0.02125 -0.02106 2.65330 R22 2.07263 0.00249 0.00000 -0.00023 -0.00023 2.07240 R23 2.08276 0.00136 0.00000 -0.00076 -0.00076 2.08200 R24 2.68225 0.01224 0.00000 0.01093 0.01077 2.69301 R25 2.68659 0.01177 0.00000 0.01603 0.01596 2.70255 A1 2.00933 -0.00020 0.00000 0.01270 0.01239 2.02173 A2 2.11692 -0.00410 0.00000 -0.00602 -0.00587 2.11106 A3 2.15686 0.00430 0.00000 -0.00663 -0.00649 2.15037 A4 1.97959 0.00139 0.00000 0.01092 0.01086 1.99045 A5 1.91027 0.01100 0.00000 0.02213 0.02085 1.93112 A6 1.94781 -0.00959 0.00000 -0.01302 -0.01244 1.93538 A7 1.94059 0.00243 0.00000 0.00577 0.00573 1.94632 A8 1.69894 0.00398 0.00000 -0.02061 -0.02101 1.67794 A9 1.98055 -0.01074 0.00000 -0.00998 -0.00934 1.97121 A10 1.99614 0.00274 0.00000 0.02786 0.02640 2.02254 A11 1.92622 0.00895 0.00000 0.03918 0.03688 1.96310 A12 1.80662 -0.00731 0.00000 -0.05152 -0.05084 1.75578 A13 1.95559 0.00437 0.00000 0.02057 0.01899 1.97458 A14 1.91584 -0.00158 0.00000 0.00088 0.00138 1.91722 A15 1.85209 -0.00928 0.00000 -0.04949 -0.04887 1.80321 A16 2.00651 0.00103 0.00000 0.01047 0.01057 2.01707 A17 2.15558 0.00332 0.00000 -0.00820 -0.00827 2.14731 A18 2.12108 -0.00435 0.00000 -0.00221 -0.00228 2.11880 A19 1.90207 0.00142 0.00000 -0.00083 -0.00060 1.90147 A20 1.89902 -0.00099 0.00000 -0.00292 -0.00280 1.89622 A21 1.92234 0.00046 0.00000 0.01173 0.01113 1.93347 A22 1.86680 0.00030 0.00000 0.00011 0.00001 1.86680 A23 1.94479 -0.00077 0.00000 0.00074 0.00106 1.94585 A24 1.92743 -0.00041 0.00000 -0.00923 -0.00923 1.91820 A25 1.91939 0.00206 0.00000 0.00903 0.00931 1.92870 A26 1.90864 -0.00001 0.00000 0.00610 0.00591 1.91456 A27 1.89605 -0.00042 0.00000 -0.00655 -0.00652 1.88953 A28 1.94001 -0.00093 0.00000 -0.00408 -0.00408 1.93593 A29 1.93240 -0.00126 0.00000 -0.00413 -0.00434 1.92805 A30 1.86610 0.00052 0.00000 -0.00065 -0.00061 1.86548 A31 1.75307 0.01125 0.00000 0.04192 0.04203 1.79509 A32 1.97125 -0.00797 0.00000 -0.04206 -0.04294 1.92831 A33 2.03616 -0.01282 0.00000 -0.03506 -0.03561 2.00056 A34 1.97385 0.00256 0.00000 0.02127 0.02183 1.99568 A35 1.83734 0.00335 0.00000 0.00498 0.00565 1.84300 A36 1.88673 0.00494 0.00000 0.01542 0.01394 1.90067 A37 1.87825 -0.00037 0.00000 -0.03644 -0.03705 1.84119 A38 1.87639 -0.00485 0.00000 -0.03403 -0.03285 1.84354 A39 1.97180 -0.01148 0.00000 -0.01537 -0.01496 1.95684 A40 1.99734 0.00555 0.00000 0.04595 0.04483 2.04217 A41 1.85284 0.00801 0.00000 0.02066 0.02010 1.87294 A42 1.88985 0.00281 0.00000 0.02000 0.01816 1.90802 A43 1.92308 0.00478 0.00000 0.01354 0.01354 1.93661 A44 1.90518 0.00070 0.00000 0.00141 0.00150 1.90668 A45 1.90381 0.00028 0.00000 -0.00010 0.00005 1.90386 A46 1.92588 0.00012 0.00000 -0.00272 -0.00283 1.92305 A47 1.92413 0.00052 0.00000 -0.00511 -0.00526 1.91887 A48 1.88109 -0.00664 0.00000 -0.00742 -0.00752 1.87357 A49 1.89728 -0.00127 0.00000 -0.00669 -0.00708 1.89020 A50 1.89542 -0.00356 0.00000 -0.00819 -0.00783 1.88758 D1 -3.13846 0.00251 0.00000 -0.00939 -0.00948 3.13524 D2 0.96658 -0.01020 0.00000 -0.04206 -0.04222 0.92436 D3 -1.24054 0.00250 0.00000 -0.03622 -0.03652 -1.27705 D4 0.01517 0.00304 0.00000 -0.01380 -0.01367 0.00150 D5 -2.16298 -0.00967 0.00000 -0.04646 -0.04641 -2.20939 D6 1.91309 0.00304 0.00000 -0.04063 -0.04071 1.87239 D7 -0.00807 0.00087 0.00000 -0.00967 -0.00940 -0.01747 D8 3.14036 0.00066 0.00000 -0.01938 -0.01912 3.12124 D9 3.12117 0.00026 0.00000 -0.00515 -0.00509 3.11608 D10 -0.01358 0.00005 0.00000 -0.01486 -0.01482 -0.02840 D11 -3.05720 0.00873 0.00000 0.03041 0.03044 -3.02675 D12 1.19626 0.00814 0.00000 0.03235 0.03230 1.22857 D13 -0.91874 0.00899 0.00000 0.03831 0.03859 -0.88015 D14 1.02536 -0.00292 0.00000 -0.00417 -0.00408 1.02128 D15 -1.00437 -0.00352 0.00000 -0.00222 -0.00222 -1.00659 D16 -3.11937 -0.00266 0.00000 0.00374 0.00406 -3.11531 D17 -0.86884 -0.00326 0.00000 0.02318 0.02333 -0.84551 D18 -2.89856 -0.00386 0.00000 0.02512 0.02519 -2.87338 D19 1.26962 -0.00300 0.00000 0.03108 0.03147 1.30109 D20 1.04205 -0.00019 0.00000 0.00771 0.00730 1.04934 D21 -1.06525 -0.00628 0.00000 -0.02306 -0.02257 -1.08782 D22 3.01594 0.00552 0.00000 0.02530 0.02436 3.04030 D23 3.11587 -0.00003 0.00000 0.00459 0.00454 3.12042 D24 1.00858 -0.00612 0.00000 -0.02618 -0.02533 0.98325 D25 -1.19342 0.00568 0.00000 0.02218 0.02161 -1.17181 D26 -1.12609 0.00104 0.00000 -0.00381 -0.00350 -1.12959 D27 3.04980 -0.00505 0.00000 -0.03459 -0.03337 3.01643 D28 0.84780 0.00675 0.00000 0.01378 0.01357 0.86137 D29 3.10175 -0.00564 0.00000 -0.03005 -0.03058 3.07117 D30 -0.04654 -0.00539 0.00000 -0.02058 -0.02105 -0.06759 D31 -0.95747 0.01021 0.00000 0.05422 0.05500 -0.90247 D32 2.17743 0.01045 0.00000 0.06369 0.06453 2.24196 D33 1.01801 -0.00037 0.00000 -0.01216 -0.01230 1.00571 D34 -2.13028 -0.00013 0.00000 -0.00269 -0.00277 -2.13305 D35 0.90681 -0.00873 0.00000 -0.05270 -0.05352 0.85329 D36 3.04172 -0.00857 0.00000 -0.04797 -0.04861 2.99311 D37 -1.21060 -0.00819 0.00000 -0.04906 -0.04976 -1.26036 D38 -3.13019 0.00575 0.00000 0.03315 0.03330 -3.09689 D39 -0.99529 0.00592 0.00000 0.03788 0.03821 -0.95707 D40 1.03558 0.00629 0.00000 0.03680 0.03706 1.07264 D41 -1.03941 0.00042 0.00000 0.01456 0.01461 -1.02480 D42 1.09550 0.00059 0.00000 0.01929 0.01952 1.11502 D43 3.12636 0.00097 0.00000 0.01820 0.01837 -3.13846 D44 -0.97420 -0.00154 0.00000 0.00090 0.00016 -0.97404 D45 1.18537 0.00204 0.00000 0.01453 0.01408 1.19945 D46 -3.01378 -0.00459 0.00000 0.00750 0.00668 -3.00710 D47 -3.11226 0.00027 0.00000 -0.00259 -0.00266 -3.11492 D48 -0.95270 0.00385 0.00000 0.01103 0.01125 -0.94144 D49 1.13134 -0.00278 0.00000 0.00401 0.00385 1.13520 D50 1.05438 0.00144 0.00000 0.00174 0.00243 1.05681 D51 -3.06923 0.00503 0.00000 0.01537 0.01634 -3.05289 D52 -0.98519 -0.00161 0.00000 0.00834 0.00894 -0.97625 D53 0.01172 -0.00081 0.00000 0.01283 0.01258 0.02430 D54 -2.10450 -0.00157 0.00000 0.00177 0.00153 -2.10297 D55 2.10724 -0.00080 0.00000 0.00788 0.00768 2.11492 D56 2.12482 0.00079 0.00000 0.02024 0.02018 2.14500 D57 0.00859 0.00003 0.00000 0.00917 0.00913 0.01772 D58 -2.06285 0.00079 0.00000 0.01529 0.01527 -2.04758 D59 -2.08621 0.00040 0.00000 0.01483 0.01488 -2.07134 D60 2.08075 -0.00036 0.00000 0.00376 0.00382 2.08457 D61 0.00931 0.00040 0.00000 0.00988 0.00997 0.01928 D62 -0.00268 -0.00023 0.00000 -0.00284 -0.00292 -0.00559 D63 -2.08673 0.00271 0.00000 0.03711 0.03794 -2.04880 D64 2.11311 -0.00954 0.00000 -0.02898 -0.02931 2.08380 D65 2.10276 -0.00167 0.00000 -0.01732 -0.01720 2.08556 D66 0.01870 0.00127 0.00000 0.02263 0.02365 0.04235 D67 -2.06465 -0.01098 0.00000 -0.04346 -0.04359 -2.10824 D68 -2.12424 0.00778 0.00000 0.01583 0.01572 -2.10852 D69 2.07489 0.01072 0.00000 0.05578 0.05657 2.13146 D70 -0.00845 -0.00153 0.00000 -0.01031 -0.01068 -0.01913 D71 -1.72207 -0.00774 0.00000 -0.03371 -0.03344 -1.75550 D72 0.20349 0.00196 0.00000 0.00373 0.00371 0.20721 D73 2.31765 0.00935 0.00000 0.03934 0.04025 2.35789 D74 1.86533 -0.00111 0.00000 -0.02628 -0.02677 1.83855 D75 -0.18920 0.00059 0.00000 0.01350 0.01391 -0.17529 D76 -2.34160 -0.01231 0.00000 -0.06477 -0.06476 -2.40636 D77 -2.39295 0.00319 0.00000 0.01106 0.01118 -2.38178 D78 1.77446 -0.00326 0.00000 -0.00491 -0.00480 1.76965 D79 -0.32741 0.00014 0.00000 0.00751 0.00780 -0.31960 D80 2.38773 -0.00440 0.00000 -0.01721 -0.01724 2.37049 D81 -1.78166 0.00201 0.00000 -0.00373 -0.00377 -1.78543 D82 0.32130 -0.00164 0.00000 -0.01463 -0.01481 0.30649 Item Value Threshold Converged? Maximum Force 0.082006 0.000450 NO RMS Force 0.010809 0.000300 NO Maximum Displacement 0.125609 0.001800 NO RMS Displacement 0.035790 0.001200 NO Predicted change in Energy=-6.480386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.863325 0.131369 0.138822 2 6 0 -0.680206 -0.471176 0.794365 3 6 0 -0.839597 2.154501 0.878604 4 6 0 -1.933686 1.483869 0.175296 5 1 0 -2.619516 -0.490837 -0.329431 6 1 0 -0.656078 -1.565760 0.753068 7 1 0 -0.854317 3.241849 0.852673 8 1 0 -2.740930 2.047738 -0.284724 9 6 0 -0.539758 0.041763 2.236434 10 1 0 0.406481 -0.327794 2.656076 11 1 0 -1.349698 -0.388823 2.843253 12 6 0 -0.613924 1.590933 2.279311 13 1 0 0.305675 2.016335 2.706171 14 1 0 -1.445995 1.918935 2.921352 15 6 0 0.989478 -0.175597 -0.315299 16 6 0 1.085162 1.319026 -0.382153 17 6 0 2.856869 0.531171 0.845872 18 1 0 0.894165 -0.663500 -1.285166 19 1 0 1.011082 1.773788 -1.363771 20 1 0 3.927674 0.472934 0.616386 21 1 0 2.689257 0.585128 1.933457 22 8 0 2.197388 -0.609428 0.302753 23 8 0 2.304417 1.686504 0.209262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480732 0.000000 3 C 2.385028 2.631859 0.000000 4 C 1.354819 2.403468 1.463359 0.000000 5 H 1.085461 2.241479 3.409586 2.150483 0.000000 6 H 2.171403 1.095628 3.726899 3.356536 2.486433 7 H 3.347053 3.717562 1.087757 2.171260 4.294909 8 H 2.149896 3.428694 2.231547 1.086835 2.541870 9 C 2.481901 1.537009 2.529281 2.875933 3.345552 10 H 3.420441 2.160420 3.297560 3.861706 4.253997 11 H 2.801492 2.157069 3.254004 3.311497 3.418884 12 C 2.876286 2.541998 1.526603 2.485984 3.893803 13 H 3.853432 3.288568 2.161189 3.421050 4.904848 14 H 3.333471 3.289854 2.143835 2.822756 4.213282 15 C 2.904986 2.026466 3.193788 3.396969 3.622764 16 C 3.221106 2.775886 2.447902 3.074307 4.123473 17 C 4.789572 3.676718 4.037342 4.930184 5.693561 18 H 3.203641 2.615355 3.953348 3.839386 3.645436 19 H 3.635594 3.543708 2.932269 3.335331 4.402230 20 H 5.820688 4.706971 5.061946 5.964234 6.684992 21 H 4.914531 3.710336 4.003555 5.026973 5.870386 22 O 4.130986 2.922558 4.146587 4.632916 4.859660 23 O 4.448987 3.729062 3.248364 4.243080 5.410742 6 7 8 9 10 6 H 0.000000 7 H 4.812725 0.000000 8 H 4.298952 2.505770 0.000000 9 C 2.190441 3.500613 3.901965 0.000000 10 H 2.506597 4.193355 4.919111 1.099109 0.000000 11 H 2.497030 4.170083 4.201976 1.099835 1.767179 12 C 3.506552 2.195133 3.362604 1.551537 2.205605 13 H 4.191776 2.506575 4.269455 2.198714 2.346831 14 H 4.179536 2.525790 3.460112 2.194117 2.924009 15 C 2.404541 4.054958 4.342822 2.982809 3.031851 16 C 3.555649 2.997269 3.896087 3.335980 3.521854 17 C 4.092253 4.595729 5.908772 3.702737 3.165290 18 H 2.715092 4.783231 4.643879 3.867195 3.985463 19 H 4.291039 3.247698 3.913692 4.285614 4.576173 20 H 5.018540 5.530837 6.911027 4.771626 4.147325 21 H 4.148603 4.558857 6.045369 3.288401 2.562552 22 O 3.042964 4.944457 5.638497 3.413963 2.970655 23 O 4.431420 3.579201 5.082327 3.860561 3.694111 11 12 13 14 15 11 H 0.000000 12 C 2.186054 0.000000 13 H 2.922984 1.099471 0.000000 14 H 2.311086 1.100974 1.767522 0.000000 15 C 3.936199 3.524703 3.794923 4.560099 0.000000 16 C 4.387315 3.169261 3.260611 4.204734 1.499175 17 C 4.746696 3.901826 3.489272 4.974751 2.309759 18 H 4.706826 4.479096 4.843409 5.462610 1.089851 19 H 5.286702 3.993260 4.137736 4.941717 2.213564 20 H 5.792427 4.964006 4.457372 6.023297 3.149861 21 H 4.253171 3.470196 2.885638 4.455927 2.919736 22 O 4.368595 4.080668 4.031083 5.150138 1.424516 23 O 4.959582 3.579239 3.215326 4.634118 2.339156 16 17 18 19 20 16 C 0.000000 17 C 2.295148 0.000000 18 H 2.186852 3.133810 0.000000 19 H 1.084376 3.135849 2.441357 0.000000 20 H 3.129349 1.096667 3.756269 3.757626 0.000000 21 H 2.910975 1.101747 3.891139 3.885987 1.811337 22 O 2.329180 1.425082 2.054946 3.140756 2.064888 23 O 1.404064 1.430129 3.121641 2.038325 2.067236 21 22 23 21 H 0.000000 22 O 2.080407 0.000000 23 O 2.081821 2.300326 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.981761 1.011593 -0.659085 2 6 0 0.857760 1.249232 0.275107 3 6 0 1.345435 -1.264034 -0.335094 4 6 0 2.220336 -0.283235 -0.978523 5 1 0 2.570170 1.837523 -1.046177 6 1 0 0.694881 2.305080 0.518123 7 1 0 1.487225 -2.298667 -0.639473 8 1 0 3.003649 -0.588916 -1.667138 9 6 0 1.018348 0.396987 1.544078 10 1 0 0.115863 0.503810 2.162261 11 1 0 1.858517 0.795570 2.131345 12 6 0 1.285503 -1.087396 1.180071 13 1 0 0.506511 -1.740623 1.598764 14 1 0 2.244931 -1.421250 1.604550 15 6 0 -0.922790 0.962379 -0.648972 16 6 0 -0.846489 -0.470757 -1.082358 17 6 0 -2.475496 -0.282430 0.523437 18 1 0 -1.047258 1.672793 -1.466037 19 1 0 -0.879560 -0.665186 -2.148648 20 1 0 -3.568487 -0.341726 0.456117 21 1 0 -2.126871 -0.562694 1.530293 22 8 0 -2.056776 1.043057 0.209406 23 8 0 -1.898945 -1.154276 -0.452649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9156588 0.9155226 0.8739418 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 372.4073388642 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 -0.017003 0.002685 -0.006182 Ang= -2.10 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) = 0.552134454551E-01 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 1.0015 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 0.020093418 -0.005813032 -0.000823741 2 6 0.022805597 -0.013043782 -0.021503545 3 6 -0.002923738 -0.010484630 -0.005910414 4 6 0.020704859 0.007001118 0.002394031 5 1 0.004930920 -0.000946086 -0.000805543 6 1 0.003331383 0.000228376 -0.001729626 7 1 0.012644670 -0.002217787 -0.007755211 8 1 0.004614845 0.001368157 -0.001101345 9 6 0.011850723 0.008660313 -0.018373754 10 1 0.002497801 0.000970263 0.002078798 11 1 -0.001821851 -0.001610793 0.001006449 12 6 0.012517805 -0.006913987 -0.019660096 13 1 0.002551466 -0.000024832 0.001404904 14 1 -0.001739148 0.000589249 0.001973526 15 6 -0.047302029 0.033480444 0.029323868 16 6 -0.018950963 -0.011864233 0.010475068 17 6 0.011240340 0.000375307 0.018972028 18 1 -0.008676745 -0.009979326 0.009888441 19 1 -0.010573285 0.011160795 0.009557194 20 1 0.000726955 -0.000385544 -0.005220121 21 1 -0.003984061 0.000456643 0.000321752 22 8 -0.018249208 -0.012820635 -0.001807253 23 8 -0.016289753 0.011814000 -0.002705409 ------------------------------------------------------------------- Cartesian Forces: Max 0.047302029 RMS 0.012375176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072353393 RMS 0.009191874 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05793 -0.01001 0.00134 0.00194 0.00363 Eigenvalues --- 0.00969 0.01216 0.01265 0.01499 0.01825 Eigenvalues --- 0.02029 0.02502 0.02674 0.02759 0.02860 Eigenvalues --- 0.02995 0.03081 0.03155 0.03534 0.03733 Eigenvalues --- 0.03826 0.03999 0.04419 0.04979 0.05279 Eigenvalues --- 0.05770 0.05992 0.06098 0.06427 0.06680 Eigenvalues --- 0.07190 0.08603 0.08804 0.09151 0.09391 Eigenvalues --- 0.09511 0.09880 0.12375 0.13999 0.15297 Eigenvalues --- 0.22448 0.22731 0.22856 0.23903 0.24298 Eigenvalues --- 0.25132 0.25214 0.25747 0.25830 0.25842 Eigenvalues --- 0.26375 0.26879 0.27649 0.28301 0.28876 Eigenvalues --- 0.29212 0.30837 0.31251 0.32005 0.33376 Eigenvalues --- 0.37533 0.47140 0.64977 Eigenvectors required to have negative eigenvalues: R10 R6 R17 D32 D31 1 0.75724 0.52382 -0.09560 0.08835 0.07781 D6 D35 R7 D76 D69 1 -0.07685 -0.07579 -0.07554 -0.07495 0.07351 RFO step: Lambda0=4.324385812D-02 Lambda=-6.77307429D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.317 Iteration 1 RMS(Cart)= 0.03854128 RMS(Int)= 0.00191518 Iteration 2 RMS(Cart)= 0.00291044 RMS(Int)= 0.00053552 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00053552 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79818 -0.01877 0.00000 -0.02867 -0.02872 2.76946 R2 2.56024 0.00937 0.00000 0.01858 0.01891 2.57915 R3 2.05122 -0.00255 0.00000 -0.00147 -0.00147 2.04976 R4 2.07044 -0.00009 0.00000 0.00419 0.00419 2.07462 R5 2.90453 -0.01235 0.00000 -0.00830 -0.00865 2.89588 R6 3.82947 -0.07235 0.00000 -0.11513 -0.11495 3.71451 R7 2.76535 -0.01849 0.00000 -0.04650 -0.04616 2.71919 R8 2.05556 -0.00220 0.00000 -0.00306 -0.00306 2.05250 R9 2.88486 -0.01099 0.00000 -0.01785 -0.01734 2.86752 R10 4.62586 -0.05980 0.00000 0.22037 0.21995 4.84581 R11 2.05382 -0.00225 0.00000 0.00052 0.00052 2.05434 R12 2.07702 0.00262 0.00000 0.00294 0.00294 2.07996 R13 2.07839 0.00253 0.00000 0.00402 0.00402 2.08241 R14 2.93198 -0.00314 0.00000 -0.00290 -0.00269 2.92929 R15 2.07770 0.00267 0.00000 0.00335 0.00335 2.08105 R16 2.08054 0.00264 0.00000 0.00520 0.00520 2.08574 R17 2.83303 -0.01096 0.00000 -0.04319 -0.04352 2.78951 R18 2.05952 -0.00357 0.00000 -0.00136 -0.00136 2.05816 R19 2.69194 -0.00720 0.00000 0.00316 0.00303 2.69498 R20 2.04917 -0.00325 0.00000 -0.00803 -0.00803 2.04114 R21 2.65330 -0.00795 0.00000 -0.01738 -0.01718 2.63612 R22 2.07240 0.00182 0.00000 -0.00028 -0.00028 2.07211 R23 2.08200 0.00095 0.00000 -0.00068 -0.00068 2.08132 R24 2.69301 0.00963 0.00000 0.00886 0.00868 2.70170 R25 2.70255 0.00948 0.00000 0.01515 0.01508 2.71763 A1 2.02173 -0.00027 0.00000 0.01171 0.01143 2.03316 A2 2.11106 -0.00305 0.00000 -0.00377 -0.00364 2.10741 A3 2.15037 0.00331 0.00000 -0.00790 -0.00776 2.14261 A4 1.99045 0.00117 0.00000 0.00749 0.00762 1.99807 A5 1.93112 0.00908 0.00000 0.01961 0.01834 1.94946 A6 1.93538 -0.00812 0.00000 -0.01064 -0.01004 1.92533 A7 1.94632 0.00176 0.00000 0.00064 0.00078 1.94709 A8 1.67794 0.00349 0.00000 -0.01332 -0.01379 1.66415 A9 1.97121 -0.00905 0.00000 -0.00886 -0.00822 1.96299 A10 2.02254 0.00235 0.00000 0.02549 0.02422 2.04676 A11 1.96310 0.00746 0.00000 0.03662 0.03410 1.99720 A12 1.75578 -0.00686 0.00000 -0.05344 -0.05271 1.70307 A13 1.97458 0.00335 0.00000 0.01574 0.01427 1.98885 A14 1.91722 -0.00100 0.00000 0.00763 0.00800 1.92523 A15 1.80321 -0.00846 0.00000 -0.05197 -0.05128 1.75194 A16 2.01707 0.00105 0.00000 0.01163 0.01171 2.02878 A17 2.14731 0.00233 0.00000 -0.01065 -0.01071 2.13661 A18 2.11880 -0.00338 0.00000 -0.00100 -0.00107 2.11773 A19 1.90147 0.00128 0.00000 -0.00054 -0.00028 1.90118 A20 1.89622 -0.00079 0.00000 -0.00360 -0.00350 1.89272 A21 1.93347 0.00049 0.00000 0.01115 0.01052 1.94400 A22 1.86680 0.00016 0.00000 0.00002 -0.00008 1.86672 A23 1.94585 -0.00069 0.00000 0.00162 0.00193 1.94777 A24 1.91820 -0.00046 0.00000 -0.00915 -0.00913 1.90907 A25 1.92870 0.00192 0.00000 0.00967 0.00996 1.93865 A26 1.91456 0.00008 0.00000 0.00562 0.00539 1.91995 A27 1.88953 -0.00037 0.00000 -0.00735 -0.00729 1.88224 A28 1.93593 -0.00083 0.00000 -0.00267 -0.00267 1.93326 A29 1.92805 -0.00118 0.00000 -0.00496 -0.00518 1.92287 A30 1.86548 0.00033 0.00000 -0.00077 -0.00072 1.86476 A31 1.79509 0.01064 0.00000 0.04639 0.04647 1.84156 A32 1.92831 -0.00797 0.00000 -0.04051 -0.04143 1.88688 A33 2.00056 -0.01152 0.00000 -0.03565 -0.03616 1.96440 A34 1.99568 0.00293 0.00000 0.01893 0.01946 2.01514 A35 1.84300 0.00272 0.00000 0.00339 0.00409 1.84709 A36 1.90067 0.00368 0.00000 0.01061 0.00925 1.90992 A37 1.84119 -0.00113 0.00000 -0.04014 -0.04073 1.80047 A38 1.84354 -0.00470 0.00000 -0.03338 -0.03202 1.81152 A39 1.95684 -0.00935 0.00000 -0.01430 -0.01390 1.94294 A40 2.04217 0.00562 0.00000 0.04575 0.04443 2.08660 A41 1.87294 0.00617 0.00000 0.01906 0.01836 1.89130 A42 1.90802 0.00218 0.00000 0.01854 0.01663 1.92464 A43 1.93661 0.00432 0.00000 0.01343 0.01343 1.95004 A44 1.90668 0.00041 0.00000 0.00111 0.00118 1.90786 A45 1.90386 0.00002 0.00000 -0.00069 -0.00056 1.90330 A46 1.92305 -0.00016 0.00000 -0.00262 -0.00270 1.92035 A47 1.91887 0.00004 0.00000 -0.00622 -0.00634 1.91253 A48 1.87357 -0.00493 0.00000 -0.00561 -0.00572 1.86785 A49 1.89020 -0.00116 0.00000 -0.00628 -0.00667 1.88353 A50 1.88758 -0.00277 0.00000 -0.00730 -0.00690 1.88069 D1 3.13524 0.00160 0.00000 -0.01876 -0.01891 3.11633 D2 0.92436 -0.00932 0.00000 -0.04204 -0.04213 0.88223 D3 -1.27705 0.00174 0.00000 -0.03722 -0.03753 -1.31458 D4 0.00150 0.00177 0.00000 -0.02371 -0.02365 -0.02215 D5 -2.20939 -0.00916 0.00000 -0.04699 -0.04687 -2.25625 D6 1.87239 0.00191 0.00000 -0.04217 -0.04226 1.83012 D7 -0.01747 0.00046 0.00000 -0.01177 -0.01149 -0.02896 D8 3.12124 -0.00008 0.00000 -0.02176 -0.02150 3.09974 D9 3.11608 0.00026 0.00000 -0.00668 -0.00662 3.10946 D10 -0.02840 -0.00028 0.00000 -0.01667 -0.01663 -0.04503 D11 -3.02675 0.00791 0.00000 0.02970 0.02966 -2.99709 D12 1.22857 0.00746 0.00000 0.03194 0.03182 1.26038 D13 -0.88015 0.00823 0.00000 0.03867 0.03887 -0.84128 D14 1.02128 -0.00227 0.00000 0.00362 0.00374 1.02502 D15 -1.00659 -0.00271 0.00000 0.00586 0.00590 -1.00069 D16 -3.11531 -0.00194 0.00000 0.01259 0.01295 -3.10235 D17 -0.84551 -0.00260 0.00000 0.02421 0.02437 -0.82114 D18 -2.87338 -0.00304 0.00000 0.02646 0.02653 -2.84685 D19 1.30109 -0.00227 0.00000 0.03319 0.03358 1.33467 D20 1.04934 -0.00009 0.00000 0.00745 0.00708 1.05642 D21 -1.08782 -0.00576 0.00000 -0.02161 -0.02113 -1.10895 D22 3.04030 0.00433 0.00000 0.02329 0.02237 3.06267 D23 3.12042 0.00026 0.00000 0.00574 0.00571 3.12613 D24 0.98325 -0.00541 0.00000 -0.02333 -0.02250 0.96075 D25 -1.17181 0.00468 0.00000 0.02158 0.02100 -1.15081 D26 -1.12959 0.00110 0.00000 -0.00348 -0.00315 -1.13274 D27 3.01643 -0.00458 0.00000 -0.03255 -0.03136 2.98508 D28 0.86137 0.00552 0.00000 0.01236 0.01214 0.87351 D29 3.07117 -0.00520 0.00000 -0.02739 -0.02790 3.04327 D30 -0.06759 -0.00468 0.00000 -0.01756 -0.01799 -0.08558 D31 -0.90247 0.00987 0.00000 0.05953 0.06027 -0.84219 D32 2.24196 0.01039 0.00000 0.06935 0.07018 2.31214 D33 1.00571 -0.00063 0.00000 -0.01384 -0.01403 0.99168 D34 -2.13305 -0.00011 0.00000 -0.00402 -0.00412 -2.13717 D35 0.85329 -0.00859 0.00000 -0.05763 -0.05841 0.79488 D36 2.99311 -0.00830 0.00000 -0.05078 -0.05138 2.94173 D37 -1.26036 -0.00807 0.00000 -0.05276 -0.05343 -1.31379 D38 -3.09689 0.00549 0.00000 0.03121 0.03123 -3.06566 D39 -0.95707 0.00578 0.00000 0.03806 0.03826 -0.91881 D40 1.07264 0.00601 0.00000 0.03607 0.03621 1.10885 D41 -1.02480 0.00076 0.00000 0.01623 0.01633 -1.00847 D42 1.11502 0.00105 0.00000 0.02307 0.02336 1.13837 D43 -3.13846 0.00127 0.00000 0.02109 0.02131 -3.11715 D44 -0.97404 -0.00150 0.00000 -0.00009 -0.00096 -0.97500 D45 1.19945 0.00196 0.00000 0.01428 0.01381 1.21326 D46 -3.00710 -0.00341 0.00000 0.00823 0.00730 -2.99980 D47 -3.11492 0.00000 0.00000 -0.00369 -0.00381 -3.11873 D48 -0.94144 0.00346 0.00000 0.01069 0.01096 -0.93048 D49 1.13520 -0.00192 0.00000 0.00463 0.00445 1.13964 D50 1.05681 0.00133 0.00000 0.00337 0.00414 1.06095 D51 -3.05289 0.00479 0.00000 0.01775 0.01891 -3.03398 D52 -0.97625 -0.00058 0.00000 0.01169 0.01240 -0.96386 D53 0.02430 -0.00046 0.00000 0.01410 0.01381 0.03811 D54 -2.10297 -0.00132 0.00000 0.00219 0.00192 -2.10106 D55 2.11492 -0.00045 0.00000 0.00798 0.00775 2.12266 D56 2.14500 0.00104 0.00000 0.02226 0.02218 2.16718 D57 0.01772 0.00018 0.00000 0.01035 0.01029 0.02801 D58 -2.04758 0.00105 0.00000 0.01614 0.01612 -2.03145 D59 -2.07134 0.00051 0.00000 0.01741 0.01743 -2.05391 D60 2.08457 -0.00034 0.00000 0.00549 0.00554 2.09011 D61 0.01928 0.00052 0.00000 0.01128 0.01137 0.03064 D62 -0.00559 -0.00026 0.00000 -0.00313 -0.00322 -0.00882 D63 -2.04880 0.00326 0.00000 0.04142 0.04233 -2.00647 D64 2.08380 -0.00862 0.00000 -0.03099 -0.03132 2.05248 D65 2.08556 -0.00147 0.00000 -0.01223 -0.01211 2.07345 D66 0.04235 0.00205 0.00000 0.03232 0.03344 0.07579 D67 -2.10824 -0.00983 0.00000 -0.04009 -0.04021 -2.14844 D68 -2.10852 0.00664 0.00000 0.01421 0.01405 -2.09447 D69 2.13146 0.01016 0.00000 0.05876 0.05960 2.19105 D70 -0.01913 -0.00172 0.00000 -0.01365 -0.01405 -0.03318 D71 -1.75550 -0.00717 0.00000 -0.03475 -0.03446 -1.78996 D72 0.20721 0.00165 0.00000 0.00570 0.00573 0.21294 D73 2.35789 0.00882 0.00000 0.03625 0.03700 2.39490 D74 1.83855 -0.00160 0.00000 -0.02799 -0.02848 1.81007 D75 -0.17529 0.00111 0.00000 0.01672 0.01712 -0.15818 D76 -2.40636 -0.01161 0.00000 -0.06600 -0.06580 -2.47216 D77 -2.38178 0.00286 0.00000 0.01018 0.01029 -2.37149 D78 1.76965 -0.00269 0.00000 -0.00557 -0.00549 1.76417 D79 -0.31960 0.00033 0.00000 0.00680 0.00705 -0.31255 D80 2.37049 -0.00398 0.00000 -0.01787 -0.01788 2.35261 D81 -1.78543 0.00141 0.00000 -0.00561 -0.00564 -1.79107 D82 0.30649 -0.00171 0.00000 -0.01567 -0.01579 0.29070 Item Value Threshold Converged? Maximum Force 0.072353 0.000450 NO RMS Force 0.009192 0.000300 NO Maximum Displacement 0.129483 0.001800 NO RMS Displacement 0.039028 0.001200 NO Predicted change in Energy=-1.044433D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.824349 0.135895 0.121722 2 6 0 -0.655430 -0.454551 0.779592 3 6 0 -0.905728 2.185374 0.912720 4 6 0 -1.933635 1.495106 0.179597 5 1 0 -2.555320 -0.491034 -0.377463 6 1 0 -0.613345 -1.550661 0.734510 7 1 0 -0.922837 3.271162 0.891182 8 1 0 -2.740907 2.036152 -0.307630 9 6 0 -0.495015 0.056587 2.215333 10 1 0 0.468933 -0.294786 2.613837 11 1 0 -1.284089 -0.396504 2.836936 12 6 0 -0.611079 1.600924 2.281730 13 1 0 0.310298 2.044537 2.690393 14 1 0 -1.433408 1.892091 2.957904 15 6 0 0.957493 -0.164462 -0.305789 16 6 0 1.105137 1.300589 -0.409848 17 6 0 2.830693 0.506003 0.866382 18 1 0 0.828725 -0.690337 -1.250821 19 1 0 1.009815 1.778517 -1.373783 20 1 0 3.900964 0.415507 0.645752 21 1 0 2.643228 0.591887 1.948292 22 8 0 2.141452 -0.629983 0.338689 23 8 0 2.309023 1.664917 0.193374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465535 0.000000 3 C 2.381157 2.655104 0.000000 4 C 1.364825 2.407273 1.438934 0.000000 5 H 1.084686 2.224790 3.398365 2.154428 0.000000 6 H 2.164835 1.097844 3.751694 3.365678 2.475997 7 H 3.351819 3.736963 1.086136 2.163895 4.292852 8 H 2.152998 3.425619 2.208938 1.087111 2.534953 9 C 2.481255 1.532432 2.529273 2.878052 3.356685 10 H 3.413981 2.157352 3.306764 3.860255 4.258226 11 H 2.819170 2.152033 3.242200 3.325890 3.457936 12 C 2.878189 2.546244 1.517428 2.485822 3.902264 13 H 3.846779 3.290779 2.158397 3.411921 4.904347 14 H 3.358719 3.294999 2.132426 2.850756 4.250017 15 C 2.830481 1.965636 3.236987 3.368737 3.528688 16 C 3.197025 2.755881 2.564295 3.101518 4.075525 17 C 4.728733 3.617077 4.096740 4.914145 5.616971 18 H 3.099247 2.526042 3.994866 3.801696 3.500605 19 H 3.601004 3.520889 3.010471 3.340241 4.342085 20 H 5.756041 4.640651 5.129131 5.951922 6.599423 21 H 4.848045 3.652676 4.025755 4.989165 5.797134 22 O 4.044900 2.836850 4.188204 4.598657 4.753088 23 O 4.407698 3.691040 3.335110 4.246077 5.351244 6 7 8 9 10 6 H 0.000000 7 H 4.834284 0.000000 8 H 4.298581 2.503554 0.000000 9 C 2.188626 3.502842 3.915106 0.000000 10 H 2.506075 4.197683 4.926592 1.100665 0.000000 11 H 2.490416 4.167521 4.234197 1.101961 1.770086 12 C 3.510894 2.195566 3.380884 1.550115 2.206907 13 H 4.195717 2.502477 4.277624 2.196851 2.345945 14 H 4.179536 2.536505 3.520514 2.191134 2.918855 15 C 2.339081 4.095350 4.303588 2.917996 2.963088 16 C 3.520279 3.112638 3.917085 3.316565 3.477449 17 C 4.013559 4.662157 5.895964 3.616902 3.045123 18 H 2.600243 4.832145 4.589730 3.784760 3.901473 19 H 4.261804 3.330646 3.907809 4.255739 4.526837 20 H 4.924701 5.611066 6.902889 4.681565 4.019542 21 H 4.082774 4.583974 6.013651 3.194751 2.440635 22 O 2.931421 4.991397 5.600306 3.308191 2.843585 23 O 4.378698 3.675851 5.088282 3.812830 3.617320 11 12 13 14 15 11 H 0.000000 12 C 2.179659 0.000000 13 H 2.919285 1.101242 0.000000 14 H 2.296649 1.103728 1.770681 0.000000 15 C 3.867202 3.503179 3.778313 4.538448 0.000000 16 C 4.373801 3.206274 3.285837 4.258619 1.476145 17 C 4.650703 3.879157 3.470807 4.947552 2.309196 18 H 4.610865 4.449925 4.825088 5.431349 1.089133 19 H 5.265251 4.002701 4.132508 4.974510 2.217773 20 H 5.687304 4.943701 4.441529 5.998490 3.147351 21 H 4.146134 3.423427 2.846659 4.396455 2.914559 22 O 4.246184 4.040888 4.004584 5.099095 1.426121 23 O 4.914095 3.590588 3.220888 4.658329 2.328610 16 17 18 19 20 16 C 0.000000 17 C 2.288597 0.000000 18 H 2.178859 3.149866 0.000000 19 H 1.080126 3.154874 2.478539 0.000000 20 H 3.116779 1.096516 3.776048 3.780881 0.000000 21 H 2.903241 1.101385 3.894977 3.887457 1.819237 22 O 2.315462 1.429677 2.062386 3.164496 2.069594 23 O 1.394974 1.438110 3.134358 2.038830 2.073631 21 22 23 21 H 0.000000 22 O 2.082203 0.000000 23 O 2.083944 2.305593 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.925434 1.065871 -0.608983 2 6 0 0.804605 1.234196 0.320103 3 6 0 1.441112 -1.252169 -0.359916 4 6 0 2.232317 -0.214898 -0.967037 5 1 0 2.472489 1.926065 -0.979578 6 1 0 0.602377 2.274907 0.605210 7 1 0 1.606904 -2.269471 -0.702408 8 1 0 3.019873 -0.448152 -1.679187 9 6 0 0.947577 0.331038 1.549823 10 1 0 0.019458 0.380976 2.139369 11 1 0 1.753780 0.732038 2.185083 12 6 0 1.288438 -1.125806 1.144515 13 1 0 0.515185 -1.822365 1.504544 14 1 0 2.240330 -1.437133 1.608403 15 6 0 -0.903252 0.965246 -0.615105 16 6 0 -0.858306 -0.417713 -1.129312 17 6 0 -2.453614 -0.325154 0.509010 18 1 0 -1.001310 1.742943 -1.371267 19 1 0 -0.851074 -0.589650 -2.195641 20 1 0 -3.547303 -0.372258 0.445978 21 1 0 -2.086570 -0.667328 1.489441 22 8 0 -2.023360 1.016436 0.266120 23 8 0 -1.887892 -1.143217 -0.529687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9148694 0.9259942 0.8849784 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 373.3472411578 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999727 -0.022033 0.003980 -0.006724 Ang= -2.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.449076415608E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 1.0012 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 0.015563556 -0.005243152 -0.000210949 2 6 0.020435493 -0.012727048 -0.020299763 3 6 -0.009152742 -0.006774434 -0.001591535 4 6 0.017116526 0.005904545 0.002347221 5 1 0.004459981 -0.000392137 -0.001875625 6 1 0.001780683 -0.000329373 -0.000508859 7 1 0.011389364 -0.001249429 -0.006878522 8 1 0.004312766 0.001167521 -0.002283339 9 6 0.010228209 0.007909946 -0.014211284 10 1 0.001935498 0.001264736 0.001941437 11 1 -0.001111392 -0.001781826 0.000801205 12 6 0.012565024 -0.005947259 -0.016408992 13 1 0.001982142 -0.000001529 0.001067325 14 1 -0.000994030 0.000460825 0.001911669 15 6 -0.041615747 0.027234202 0.024353361 16 6 -0.010702246 -0.011574511 0.003859861 17 6 0.008799647 0.000244538 0.015744288 18 1 -0.007032966 -0.009064703 0.008481774 19 1 -0.010738084 0.011227630 0.009036940 20 1 0.000313336 -0.000444598 -0.004666964 21 1 -0.003302066 0.000586608 0.000045252 22 8 -0.013968123 -0.009990866 -0.000150888 23 8 -0.012264830 0.009520313 -0.000503613 ------------------------------------------------------------------- Cartesian Forces: Max 0.041615747 RMS 0.010470953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060381394 RMS 0.007550977 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06428 -0.00241 0.00134 0.00194 0.00364 Eigenvalues --- 0.00971 0.01212 0.01255 0.01496 0.01868 Eigenvalues --- 0.02033 0.02510 0.02661 0.02761 0.02849 Eigenvalues --- 0.02993 0.03077 0.03138 0.03524 0.03694 Eigenvalues --- 0.03909 0.04025 0.04456 0.04960 0.05308 Eigenvalues --- 0.05770 0.05991 0.06093 0.06425 0.06662 Eigenvalues --- 0.07113 0.08586 0.08792 0.09143 0.09389 Eigenvalues --- 0.09511 0.09871 0.12317 0.13965 0.15271 Eigenvalues --- 0.22444 0.22713 0.22855 0.23885 0.24283 Eigenvalues --- 0.25132 0.25211 0.25749 0.25830 0.25842 Eigenvalues --- 0.26372 0.26877 0.27643 0.28299 0.28865 Eigenvalues --- 0.29203 0.30826 0.31246 0.32002 0.33362 Eigenvalues --- 0.37516 0.47139 0.64970 Eigenvectors required to have negative eigenvalues: R10 R6 D32 R17 D31 1 -0.75503 -0.50610 -0.09968 0.09550 -0.08892 D35 D69 D76 D6 R7 1 0.08605 -0.08356 0.08278 0.07997 0.07770 RFO step: Lambda0=2.674921519D-02 Lambda=-5.63098497D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.337 Iteration 1 RMS(Cart)= 0.04031963 RMS(Int)= 0.00118106 Iteration 2 RMS(Cart)= 0.00150397 RMS(Int)= 0.00050869 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00050869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76946 -0.01414 0.00000 -0.02336 -0.02339 2.74607 R2 2.57915 0.00911 0.00000 0.02105 0.02139 2.60054 R3 2.04976 -0.00192 0.00000 -0.00193 -0.00193 2.04783 R4 2.07462 0.00042 0.00000 0.00725 0.00725 2.08188 R5 2.89588 -0.00860 0.00000 -0.00294 -0.00329 2.89259 R6 3.71451 -0.06038 0.00000 -0.15279 -0.15257 3.56194 R7 2.71919 -0.01378 0.00000 -0.04112 -0.04078 2.67842 R8 2.05250 -0.00129 0.00000 -0.00165 -0.00165 2.05085 R9 2.86752 -0.00748 0.00000 -0.01261 -0.01211 2.85542 R10 4.84581 -0.04658 0.00000 0.20648 0.20603 5.05184 R11 2.05434 -0.00160 0.00000 0.00061 0.00061 2.05495 R12 2.07996 0.00199 0.00000 0.00224 0.00224 2.08220 R13 2.08241 0.00198 0.00000 0.00342 0.00342 2.08582 R14 2.92929 -0.00222 0.00000 -0.00342 -0.00323 2.92606 R15 2.08105 0.00205 0.00000 0.00266 0.00266 2.08371 R16 2.08574 0.00203 0.00000 0.00460 0.00460 2.09035 R17 2.78951 -0.00755 0.00000 -0.03050 -0.03078 2.75873 R18 2.05816 -0.00215 0.00000 0.00198 0.00198 2.06015 R19 2.69498 -0.00457 0.00000 0.00750 0.00739 2.70237 R20 2.04114 -0.00215 0.00000 -0.00691 -0.00691 2.03423 R21 2.63612 -0.00513 0.00000 -0.01481 -0.01461 2.62151 R22 2.07211 0.00128 0.00000 -0.00025 -0.00025 2.07186 R23 2.08132 0.00065 0.00000 -0.00056 -0.00056 2.08076 R24 2.70170 0.00743 0.00000 0.00639 0.00621 2.70791 R25 2.71763 0.00743 0.00000 0.01385 0.01379 2.73143 A1 2.03316 -0.00041 0.00000 0.00984 0.00961 2.04277 A2 2.10741 -0.00205 0.00000 -0.00205 -0.00193 2.10548 A3 2.14261 0.00246 0.00000 -0.00779 -0.00767 2.13494 A4 1.99807 0.00100 0.00000 0.00118 0.00150 1.99957 A5 1.94946 0.00743 0.00000 0.01565 0.01449 1.96396 A6 1.92533 -0.00675 0.00000 -0.00578 -0.00525 1.92008 A7 1.94709 0.00117 0.00000 -0.00677 -0.00646 1.94063 A8 1.66415 0.00316 0.00000 -0.00206 -0.00256 1.66159 A9 1.96299 -0.00759 0.00000 -0.00572 -0.00510 1.95789 A10 2.04676 0.00202 0.00000 0.02285 0.02181 2.06857 A11 1.99720 0.00597 0.00000 0.03204 0.02942 2.02663 A12 1.70307 -0.00619 0.00000 -0.05413 -0.05340 1.64967 A13 1.98885 0.00243 0.00000 0.01191 0.01063 1.99949 A14 1.92523 -0.00066 0.00000 0.01336 0.01359 1.93882 A15 1.75194 -0.00751 0.00000 -0.05272 -0.05199 1.69995 A16 2.02878 0.00105 0.00000 0.01226 0.01237 2.04115 A17 2.13661 0.00144 0.00000 -0.01206 -0.01213 2.12448 A18 2.11773 -0.00250 0.00000 -0.00028 -0.00035 2.11738 A19 1.90118 0.00119 0.00000 0.00017 0.00043 1.90161 A20 1.89272 -0.00071 0.00000 -0.00484 -0.00478 1.88794 A21 1.94400 0.00052 0.00000 0.01052 0.00997 1.95396 A22 1.86672 0.00004 0.00000 -0.00020 -0.00028 1.86644 A23 1.94777 -0.00065 0.00000 0.00156 0.00182 1.94959 A24 1.90907 -0.00040 0.00000 -0.00785 -0.00781 1.90125 A25 1.93865 0.00185 0.00000 0.01015 0.01047 1.94913 A26 1.91995 0.00008 0.00000 0.00464 0.00437 1.92432 A27 1.88224 -0.00034 0.00000 -0.00731 -0.00726 1.87498 A28 1.93326 -0.00068 0.00000 -0.00136 -0.00137 1.93188 A29 1.92287 -0.00115 0.00000 -0.00571 -0.00594 1.91693 A30 1.86476 0.00018 0.00000 -0.00104 -0.00099 1.86377 A31 1.84156 0.00943 0.00000 0.04767 0.04763 1.88919 A32 1.88688 -0.00749 0.00000 -0.03060 -0.03133 1.85556 A33 1.96440 -0.00988 0.00000 -0.03174 -0.03207 1.93233 A34 2.01514 0.00318 0.00000 0.01075 0.01109 2.02623 A35 1.84709 0.00211 0.00000 0.00008 0.00072 1.84781 A36 1.90992 0.00247 0.00000 0.00406 0.00323 1.91315 A37 1.80047 -0.00144 0.00000 -0.04258 -0.04310 1.75736 A38 1.81152 -0.00460 0.00000 -0.03311 -0.03170 1.77982 A39 1.94294 -0.00751 0.00000 -0.01146 -0.01111 1.93183 A40 2.08660 0.00549 0.00000 0.04270 0.04114 2.12774 A41 1.89130 0.00444 0.00000 0.01643 0.01569 1.90699 A42 1.92464 0.00166 0.00000 0.01793 0.01611 1.94076 A43 1.95004 0.00382 0.00000 0.01308 0.01308 1.96312 A44 1.90786 0.00016 0.00000 0.00036 0.00040 1.90825 A45 1.90330 -0.00020 0.00000 -0.00172 -0.00163 1.90167 A46 1.92035 -0.00031 0.00000 -0.00162 -0.00166 1.91869 A47 1.91253 -0.00030 0.00000 -0.00677 -0.00684 1.90570 A48 1.86785 -0.00350 0.00000 -0.00407 -0.00418 1.86367 A49 1.88353 -0.00097 0.00000 -0.00482 -0.00516 1.87837 A50 1.88069 -0.00197 0.00000 -0.00547 -0.00507 1.87562 D1 3.11633 0.00075 0.00000 -0.03432 -0.03453 3.08181 D2 0.88223 -0.00835 0.00000 -0.03979 -0.03979 0.84244 D3 -1.31458 0.00118 0.00000 -0.03957 -0.03990 -1.35448 D4 -0.02215 0.00055 0.00000 -0.03681 -0.03681 -0.05896 D5 -2.25625 -0.00855 0.00000 -0.04229 -0.04208 -2.29833 D6 1.83012 0.00099 0.00000 -0.04207 -0.04219 1.78793 D7 -0.02896 0.00009 0.00000 -0.01385 -0.01358 -0.04253 D8 3.09974 -0.00066 0.00000 -0.02096 -0.02072 3.07902 D9 3.10946 0.00029 0.00000 -0.01129 -0.01123 3.09822 D10 -0.04503 -0.00047 0.00000 -0.01840 -0.01837 -0.06341 D11 -2.99709 0.00701 0.00000 0.02724 0.02713 -2.96996 D12 1.26038 0.00672 0.00000 0.03002 0.02983 1.29022 D13 -0.84128 0.00736 0.00000 0.03639 0.03651 -0.80477 D14 1.02502 -0.00159 0.00000 0.01817 0.01831 1.04333 D15 -1.00069 -0.00188 0.00000 0.02095 0.02101 -0.97967 D16 -3.10235 -0.00124 0.00000 0.02732 0.02769 -3.07466 D17 -0.82114 -0.00202 0.00000 0.02734 0.02749 -0.79365 D18 -2.84685 -0.00232 0.00000 0.03012 0.03019 -2.81666 D19 1.33467 -0.00167 0.00000 0.03649 0.03687 1.37154 D20 1.05642 0.00003 0.00000 0.00794 0.00763 1.06405 D21 -1.10895 -0.00509 0.00000 -0.01560 -0.01535 -1.12430 D22 3.06267 0.00315 0.00000 0.02017 0.01944 3.08211 D23 3.12613 0.00055 0.00000 0.00649 0.00649 3.13261 D24 0.96075 -0.00456 0.00000 -0.01706 -0.01649 0.94426 D25 -1.15081 0.00367 0.00000 0.01872 0.01830 -1.13251 D26 -1.13274 0.00115 0.00000 -0.00392 -0.00357 -1.13631 D27 2.98508 -0.00397 0.00000 -0.02746 -0.02655 2.95852 D28 0.87351 0.00427 0.00000 0.00831 0.00824 0.88175 D29 3.04327 -0.00454 0.00000 -0.02570 -0.02616 3.01711 D30 -0.08558 -0.00383 0.00000 -0.01859 -0.01896 -0.10454 D31 -0.84219 0.00948 0.00000 0.06249 0.06314 -0.77906 D32 2.31214 0.01020 0.00000 0.06960 0.07034 2.38248 D33 0.99168 -0.00057 0.00000 -0.01609 -0.01627 0.97541 D34 -2.13717 0.00014 0.00000 -0.00897 -0.00907 -2.14623 D35 0.79488 -0.00832 0.00000 -0.06029 -0.06097 0.73392 D36 2.94173 -0.00786 0.00000 -0.05184 -0.05235 2.88938 D37 -1.31379 -0.00780 0.00000 -0.05470 -0.05528 -1.36908 D38 -3.06566 0.00499 0.00000 0.02927 0.02920 -3.03646 D39 -0.91881 0.00545 0.00000 0.03772 0.03782 -0.88099 D40 1.10885 0.00551 0.00000 0.03485 0.03489 1.14374 D41 -1.00847 0.00079 0.00000 0.01870 0.01883 -0.98964 D42 1.13837 0.00125 0.00000 0.02715 0.02745 1.16582 D43 -3.11715 0.00131 0.00000 0.02429 0.02452 -3.09263 D44 -0.97500 -0.00151 0.00000 -0.00186 -0.00283 -0.97783 D45 1.21326 0.00190 0.00000 0.01115 0.01069 1.22395 D46 -2.99980 -0.00251 0.00000 0.00753 0.00654 -2.99326 D47 -3.11873 -0.00029 0.00000 -0.00468 -0.00486 -3.12359 D48 -0.93048 0.00312 0.00000 0.00833 0.00866 -0.92182 D49 1.13964 -0.00128 0.00000 0.00471 0.00451 1.14416 D50 1.06095 0.00124 0.00000 0.00421 0.00502 1.06597 D51 -3.03398 0.00464 0.00000 0.01722 0.01854 -3.01544 D52 -0.96386 0.00024 0.00000 0.01360 0.01439 -0.94947 D53 0.03811 -0.00024 0.00000 0.01528 0.01496 0.05307 D54 -2.10106 -0.00115 0.00000 0.00323 0.00295 -2.09811 D55 2.12266 -0.00023 0.00000 0.00892 0.00869 2.13135 D56 2.16718 0.00120 0.00000 0.02409 0.02400 2.19118 D57 0.02801 0.00029 0.00000 0.01205 0.01199 0.04000 D58 -2.03145 0.00121 0.00000 0.01774 0.01773 -2.01373 D59 -2.05391 0.00059 0.00000 0.01980 0.01979 -2.03411 D60 2.09011 -0.00033 0.00000 0.00776 0.00778 2.09789 D61 0.03064 0.00059 0.00000 0.01345 0.01352 0.04417 D62 -0.00882 -0.00025 0.00000 -0.00283 -0.00293 -0.01174 D63 -2.00647 0.00377 0.00000 0.04796 0.04890 -1.95758 D64 2.05248 -0.00759 0.00000 -0.03000 -0.03028 2.02220 D65 2.07345 -0.00115 0.00000 -0.00142 -0.00139 2.07206 D66 0.07579 0.00287 0.00000 0.04936 0.05044 0.12623 D67 -2.14844 -0.00849 0.00000 -0.02859 -0.02874 -2.17718 D68 -2.09447 0.00550 0.00000 0.01046 0.01025 -2.08422 D69 2.19105 0.00952 0.00000 0.06124 0.06208 2.25313 D70 -0.03318 -0.00184 0.00000 -0.01671 -0.01710 -0.05028 D71 -1.78996 -0.00615 0.00000 -0.03206 -0.03179 -1.82175 D72 0.21294 0.00137 0.00000 0.00892 0.00900 0.22194 D73 2.39490 0.00803 0.00000 0.02445 0.02493 2.41982 D74 1.81007 -0.00166 0.00000 -0.02938 -0.02983 1.78024 D75 -0.15818 0.00149 0.00000 0.01824 0.01859 -0.13958 D76 -2.47216 -0.01069 0.00000 -0.06584 -0.06550 -2.53767 D77 -2.37149 0.00255 0.00000 0.00776 0.00784 -2.36365 D78 1.76417 -0.00212 0.00000 -0.00776 -0.00771 1.75646 D79 -0.31255 0.00045 0.00000 0.00363 0.00379 -0.30876 D80 2.35261 -0.00358 0.00000 -0.01683 -0.01683 2.33578 D81 -1.79107 0.00083 0.00000 -0.00606 -0.00606 -1.79713 D82 0.29070 -0.00173 0.00000 -0.01408 -0.01413 0.27657 Item Value Threshold Converged? Maximum Force 0.060381 0.000450 NO RMS Force 0.007551 0.000300 NO Maximum Displacement 0.134864 0.001800 NO RMS Displacement 0.040648 0.001200 NO Predicted change in Energy=-1.175652D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.782337 0.141567 0.101149 2 6 0 -0.622108 -0.435955 0.758413 3 6 0 -0.970367 2.214571 0.946119 4 6 0 -1.932770 1.507001 0.183211 5 1 0 -2.489204 -0.488620 -0.425666 6 1 0 -0.573029 -1.535803 0.718033 7 1 0 -0.994204 3.299490 0.932664 8 1 0 -2.740619 2.025018 -0.328205 9 6 0 -0.445566 0.073534 2.190988 10 1 0 0.534805 -0.256945 2.570114 11 1 0 -1.213014 -0.405151 2.823596 12 6 0 -0.606330 1.610843 2.282597 13 1 0 0.313637 2.076107 2.673789 14 1 0 -1.417569 1.861752 2.991492 15 6 0 0.918811 -0.157481 -0.290808 16 6 0 1.120183 1.281296 -0.434187 17 6 0 2.801050 0.479584 0.888379 18 1 0 0.764730 -0.714574 -1.215148 19 1 0 1.003779 1.780613 -1.380715 20 1 0 3.869513 0.356377 0.675639 21 1 0 2.597067 0.600191 1.963667 22 8 0 2.082394 -0.650459 0.378550 23 8 0 2.311765 1.639973 0.178939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453155 0.000000 3 C 2.381304 2.679889 0.000000 4 C 1.376144 2.413249 1.417357 0.000000 5 H 1.083666 2.211530 3.390560 2.159364 0.000000 6 H 2.157902 1.101682 3.778253 3.375438 2.465029 7 H 3.359322 3.757974 1.085265 2.157685 4.293002 8 H 2.156394 3.424210 2.189435 1.087432 2.528059 9 C 2.481736 1.530692 2.531630 2.880585 3.367395 10 H 3.409362 2.157024 3.318327 3.859758 4.262980 11 H 2.834563 2.148279 3.232142 3.338564 3.491895 12 C 2.881055 2.552013 1.511021 2.485487 3.909942 13 H 3.841097 3.294654 2.157008 3.401941 4.903098 14 H 3.383219 3.301342 2.123210 2.877103 4.283645 15 C 2.745772 1.884899 3.274998 3.335673 3.426720 16 C 3.163889 2.721548 2.673321 3.122923 4.019994 17 C 4.662770 3.545859 4.151759 4.895089 5.536328 18 H 2.992185 2.428146 4.032558 3.763949 3.355954 19 H 3.555958 3.483181 3.082163 3.338270 4.273461 20 H 5.685033 4.561722 5.191386 5.935732 6.508470 21 H 4.781056 3.590171 4.045765 4.950935 5.724035 22 O 3.954795 2.739459 4.224911 4.562272 4.644616 23 O 4.360383 3.640450 3.419227 4.246619 5.286375 6 7 8 9 10 6 H 0.000000 7 H 4.858344 0.000000 8 H 4.297965 2.502806 0.000000 9 C 2.185363 3.505877 3.927071 0.000000 10 H 2.508581 4.203253 4.933154 1.101853 0.000000 11 H 2.474137 4.165077 4.262998 1.103771 1.772312 12 C 3.514306 2.196427 3.397502 1.548404 2.207597 13 H 4.202030 2.497724 4.282880 2.195401 2.345804 14 H 4.174355 2.546586 3.577360 2.187080 2.911735 15 C 2.267844 4.136081 4.261001 2.841515 2.888292 16 C 3.482904 3.226767 3.933211 3.286609 3.425591 17 C 3.933854 4.728402 5.880352 3.521674 2.916604 18 H 2.490221 4.880539 4.536464 3.699688 3.819751 19 H 4.229619 3.413305 3.897182 4.215659 4.469970 20 H 4.828905 5.690669 6.891002 4.582160 3.884003 21 H 4.020396 4.609383 5.981112 3.096233 2.314171 22 O 2.819636 5.037319 5.560497 3.193693 2.711611 23 O 4.324142 3.775119 5.092351 3.755655 3.531799 11 12 13 14 15 11 H 0.000000 12 C 2.173702 0.000000 13 H 2.917147 1.102652 0.000000 14 H 2.282298 1.106163 1.773121 0.000000 15 C 3.782266 3.474973 3.760850 4.506603 0.000000 16 C 4.347536 3.235794 3.307833 4.302603 1.459859 17 C 4.543186 3.851471 3.453086 4.912252 2.310662 18 H 4.507623 4.418324 4.807829 5.394043 1.090182 19 H 5.231441 4.005137 4.123423 4.998570 2.225157 20 H 5.570075 4.918249 4.426549 5.965113 3.147175 21 H 4.033226 3.374150 2.810099 4.331889 2.910888 22 O 4.110735 3.996012 3.978792 5.038691 1.430032 23 O 4.858067 3.597430 3.225989 4.676277 2.322030 16 17 18 19 20 16 C 0.000000 17 C 2.284127 0.000000 18 H 2.172497 3.161872 0.000000 19 H 1.076468 3.173585 2.512074 0.000000 20 H 3.105802 1.096381 3.789682 3.803876 0.000000 21 H 2.897377 1.101091 3.897555 3.888040 1.826905 22 O 2.306093 1.432965 2.068869 3.188813 2.072626 23 O 1.387242 1.445409 3.143356 2.040374 2.078680 21 22 23 21 H 0.000000 22 O 2.083653 0.000000 23 O 2.085138 2.310527 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864942 1.125889 -0.539872 2 6 0 0.740140 1.210325 0.376289 3 6 0 1.537910 -1.228503 -0.396684 4 6 0 2.245441 -0.131670 -0.949188 5 1 0 2.371801 2.022755 -0.876111 6 1 0 0.507852 2.229680 0.723653 7 1 0 1.734975 -2.221814 -0.786936 8 1 0 3.039228 -0.280176 -1.677443 9 6 0 0.868586 0.240459 1.553523 10 1 0 -0.083133 0.223220 2.108513 11 1 0 1.635485 0.634942 2.242406 12 6 0 1.288473 -1.176899 1.092712 13 1 0 0.526477 -1.921021 1.378169 14 1 0 2.227946 -1.472322 1.596410 15 6 0 -0.876718 0.977654 -0.564179 16 6 0 -0.861632 -0.346608 -1.178418 17 6 0 -2.429152 -0.376303 0.482676 18 1 0 -0.957448 1.822651 -1.248255 19 1 0 -0.811221 -0.478309 -2.245609 20 1 0 -3.523216 -0.411747 0.420873 21 1 0 -2.047109 -0.793677 1.427262 22 8 0 -1.989244 0.979373 0.334305 23 8 0 -1.871953 -1.119404 -0.624815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9182965 0.9385185 0.8980065 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 374.5071225053 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999534 -0.029177 0.005224 -0.007256 Ang= -3.50 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) = 0.335966614891E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 1.0009 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 0.009537803 -0.001799953 -0.000132380 2 6 0.019315210 -0.013045445 -0.017542735 3 6 -0.010828868 -0.003896016 0.002186270 4 6 0.012858641 0.001971976 0.000764976 5 1 0.003916174 0.000109699 -0.002508576 6 1 0.000071672 -0.000949909 0.000762196 7 1 0.009771196 -0.000540816 -0.005838213 8 1 0.004042944 0.001027127 -0.003054150 9 6 0.008028680 0.007092667 -0.010516478 10 1 0.001433446 0.001426272 0.001783093 11 1 -0.000484371 -0.001867223 0.000694626 12 6 0.012088571 -0.004727603 -0.013601578 13 1 0.001513866 -0.000041502 0.000730498 14 1 -0.000342864 0.000479327 0.001847608 15 6 -0.036142924 0.020687103 0.019834673 16 6 -0.004709080 -0.009308975 -0.000733368 17 6 0.006723570 0.000219334 0.012750113 18 1 -0.004765291 -0.008049213 0.006592543 19 1 -0.010381411 0.010970497 0.008429643 20 1 0.000009818 -0.000475137 -0.004125430 21 1 -0.002622926 0.000638142 -0.000098642 22 8 -0.010010528 -0.007362254 0.000729816 23 8 -0.009023327 0.007441904 0.001045494 ------------------------------------------------------------------- Cartesian Forces: Max 0.036142924 RMS 0.008698906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047879071 RMS 0.005962204 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06449 0.00048 0.00137 0.00196 0.00365 Eigenvalues --- 0.00974 0.01205 0.01247 0.01491 0.01902 Eigenvalues --- 0.02048 0.02511 0.02637 0.02756 0.02837 Eigenvalues --- 0.02989 0.03072 0.03128 0.03508 0.03649 Eigenvalues --- 0.03934 0.04092 0.04506 0.04935 0.05437 Eigenvalues --- 0.05768 0.05988 0.06086 0.06422 0.06642 Eigenvalues --- 0.07069 0.08567 0.08778 0.09132 0.09387 Eigenvalues --- 0.09509 0.09860 0.12243 0.13922 0.15295 Eigenvalues --- 0.22438 0.22727 0.22850 0.23861 0.24264 Eigenvalues --- 0.25132 0.25219 0.25758 0.25829 0.25842 Eigenvalues --- 0.26373 0.26873 0.27655 0.28295 0.28906 Eigenvalues --- 0.29193 0.30817 0.31239 0.32055 0.33344 Eigenvalues --- 0.37648 0.47170 0.64881 Eigenvectors required to have negative eigenvalues: R10 R6 D32 D31 R17 1 0.74407 0.52263 0.10232 0.09370 -0.09050 D35 D69 D76 D6 D63 1 -0.09013 0.08722 -0.08312 -0.07850 0.07614 RFO step: Lambda0=1.809758354D-02 Lambda=-4.21305985D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.607 Iteration 1 RMS(Cart)= 0.04719438 RMS(Int)= 0.00195583 Iteration 2 RMS(Cart)= 0.00189933 RMS(Int)= 0.00112118 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00112118 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74607 -0.00825 0.00000 -0.03695 -0.03654 2.70953 R2 2.60054 0.00648 0.00000 0.02839 0.02908 2.62962 R3 2.04783 -0.00140 0.00000 -0.00211 -0.00211 2.04573 R4 2.08188 0.00092 0.00000 0.00509 0.00509 2.08697 R5 2.89259 -0.00550 0.00000 -0.01234 -0.01262 2.87997 R6 3.56194 -0.04788 0.00000 -0.05200 -0.05142 3.51052 R7 2.67842 -0.00780 0.00000 -0.04889 -0.04862 2.62980 R8 2.05085 -0.00068 0.00000 -0.00175 -0.00175 2.04910 R9 2.85542 -0.00473 0.00000 -0.01592 -0.01520 2.84021 R10 5.05184 -0.03614 0.00000 0.18322 0.18209 5.23393 R11 2.05495 -0.00108 0.00000 0.00154 0.00154 2.05649 R12 2.08220 0.00146 0.00000 0.00414 0.00414 2.08634 R13 2.08582 0.00154 0.00000 0.00604 0.00604 2.09186 R14 2.92606 -0.00153 0.00000 -0.00567 -0.00512 2.92093 R15 2.08371 0.00150 0.00000 0.00434 0.00434 2.08805 R16 2.09035 0.00154 0.00000 0.00698 0.00698 2.09733 R17 2.75873 -0.00355 0.00000 -0.04799 -0.04837 2.71036 R18 2.06015 -0.00080 0.00000 0.00109 0.00109 2.06124 R19 2.70237 -0.00251 0.00000 0.00433 0.00422 2.70659 R20 2.03423 -0.00120 0.00000 -0.00926 -0.00926 2.02497 R21 2.62151 -0.00306 0.00000 -0.01288 -0.01245 2.60906 R22 2.07186 0.00086 0.00000 -0.00052 -0.00052 2.07134 R23 2.08076 0.00046 0.00000 -0.00133 -0.00133 2.07943 R24 2.70791 0.00568 0.00000 0.01048 0.00996 2.71787 R25 2.73143 0.00569 0.00000 0.01821 0.01786 2.74928 A1 2.04277 -0.00052 0.00000 0.01190 0.01128 2.05405 A2 2.10548 -0.00121 0.00000 0.00053 0.00067 2.10615 A3 2.13494 0.00173 0.00000 -0.01241 -0.01226 2.12268 A4 1.99957 0.00092 0.00000 0.02043 0.02032 2.01989 A5 1.96396 0.00582 0.00000 0.03734 0.03407 1.99803 A6 1.92008 -0.00555 0.00000 -0.03692 -0.03560 1.88448 A7 1.94063 0.00064 0.00000 0.00387 0.00370 1.94433 A8 1.66159 0.00313 0.00000 0.00215 0.00153 1.66312 A9 1.95789 -0.00617 0.00000 -0.03693 -0.03559 1.92230 A10 2.06857 0.00174 0.00000 0.03318 0.03051 2.09909 A11 2.02663 0.00440 0.00000 0.04422 0.03864 2.06527 A12 1.64967 -0.00521 0.00000 -0.06787 -0.06609 1.58358 A13 1.99949 0.00161 0.00000 0.01231 0.00907 2.00855 A14 1.93882 -0.00068 0.00000 -0.00660 -0.00648 1.93233 A15 1.69995 -0.00615 0.00000 -0.06575 -0.06416 1.63579 A16 2.04115 0.00110 0.00000 0.02225 0.02148 2.06263 A17 2.12448 0.00069 0.00000 -0.01940 -0.01914 2.10534 A18 2.11738 -0.00181 0.00000 -0.00328 -0.00303 2.11435 A19 1.90161 0.00112 0.00000 0.00608 0.00653 1.90814 A20 1.88794 -0.00060 0.00000 -0.00702 -0.00676 1.88117 A21 1.95396 0.00046 0.00000 0.01360 0.01241 1.96637 A22 1.86644 -0.00009 0.00000 -0.00407 -0.00425 1.86219 A23 1.94959 -0.00065 0.00000 -0.00302 -0.00240 1.94719 A24 1.90125 -0.00027 0.00000 -0.00661 -0.00666 1.89459 A25 1.94913 0.00177 0.00000 0.01941 0.01916 1.96829 A26 1.92432 -0.00001 0.00000 0.00338 0.00320 1.92753 A27 1.87498 -0.00025 0.00000 -0.00763 -0.00734 1.86764 A28 1.93188 -0.00049 0.00000 -0.00107 -0.00078 1.93110 A29 1.91693 -0.00115 0.00000 -0.01177 -0.01206 1.90487 A30 1.86377 0.00005 0.00000 -0.00374 -0.00380 1.85998 A31 1.88919 0.00768 0.00000 0.04270 0.04245 1.93164 A32 1.85556 -0.00631 0.00000 -0.05751 -0.05899 1.79657 A33 1.93233 -0.00777 0.00000 -0.04783 -0.04839 1.88394 A34 2.02623 0.00312 0.00000 0.04758 0.04819 2.07442 A35 1.84781 0.00138 0.00000 0.00700 0.00809 1.85590 A36 1.91315 0.00139 0.00000 0.00475 0.00180 1.91495 A37 1.75736 -0.00134 0.00000 -0.02766 -0.02834 1.72902 A38 1.77982 -0.00438 0.00000 -0.07543 -0.07232 1.70750 A39 1.93183 -0.00583 0.00000 -0.03844 -0.03812 1.89371 A40 2.12774 0.00506 0.00000 0.07432 0.07112 2.19886 A41 1.90699 0.00284 0.00000 0.01753 0.01584 1.92283 A42 1.94076 0.00121 0.00000 0.02271 0.01642 1.95718 A43 1.96312 0.00329 0.00000 0.02570 0.02570 1.98882 A44 1.90825 -0.00009 0.00000 -0.00187 -0.00180 1.90645 A45 1.90167 -0.00043 0.00000 -0.00411 -0.00392 1.89775 A46 1.91869 -0.00038 0.00000 -0.00420 -0.00420 1.91449 A47 1.90570 -0.00048 0.00000 -0.01096 -0.01104 1.89466 A48 1.86367 -0.00221 0.00000 -0.00624 -0.00668 1.85699 A49 1.87837 -0.00070 0.00000 -0.00680 -0.00718 1.87119 A50 1.87562 -0.00117 0.00000 -0.00555 -0.00460 1.87102 D1 3.08181 -0.00006 0.00000 -0.01612 -0.01602 3.06579 D2 0.84244 -0.00708 0.00000 -0.07375 -0.07426 0.76818 D3 -1.35448 0.00098 0.00000 -0.02449 -0.02502 -1.37950 D4 -0.05896 -0.00055 0.00000 -0.04320 -0.04292 -0.10188 D5 -2.29833 -0.00757 0.00000 -0.10083 -0.10116 -2.39949 D6 1.78793 0.00049 0.00000 -0.05157 -0.05191 1.73602 D7 -0.04253 -0.00023 0.00000 -0.01861 -0.01846 -0.06099 D8 3.07902 -0.00100 0.00000 -0.04281 -0.04252 3.03650 D9 3.09822 0.00027 0.00000 0.00897 0.00871 3.10693 D10 -0.06341 -0.00050 0.00000 -0.01523 -0.01535 -0.07876 D11 -2.96996 0.00600 0.00000 0.06180 0.06198 -2.90798 D12 1.29022 0.00584 0.00000 0.06718 0.06723 1.35745 D13 -0.80477 0.00629 0.00000 0.07165 0.07239 -0.73238 D14 1.04333 -0.00080 0.00000 -0.00167 -0.00151 1.04183 D15 -0.97967 -0.00096 0.00000 0.00371 0.00374 -0.97593 D16 -3.07466 -0.00051 0.00000 0.00818 0.00890 -3.06576 D17 -0.79365 -0.00171 0.00000 0.01266 0.01282 -0.78083 D18 -2.81666 -0.00188 0.00000 0.01804 0.01807 -2.79859 D19 1.37154 -0.00143 0.00000 0.02251 0.02323 1.39477 D20 1.06405 0.00001 0.00000 -0.00006 -0.00027 1.06378 D21 -1.12430 -0.00445 0.00000 -0.04768 -0.04628 -1.17059 D22 3.08211 0.00185 0.00000 0.00684 0.00603 3.08814 D23 3.13261 0.00081 0.00000 0.01240 0.01223 -3.13834 D24 0.94426 -0.00366 0.00000 -0.03522 -0.03378 0.91048 D25 -1.13251 0.00265 0.00000 0.01930 0.01853 -1.11398 D26 -1.13631 0.00126 0.00000 0.00692 0.00694 -1.12937 D27 2.95852 -0.00321 0.00000 -0.04069 -0.03907 2.91945 D28 0.88175 0.00310 0.00000 0.01382 0.01324 0.89500 D29 3.01711 -0.00369 0.00000 -0.03040 -0.03151 2.98560 D30 -0.10454 -0.00295 0.00000 -0.00611 -0.00712 -0.11166 D31 -0.77906 0.00872 0.00000 0.11084 0.11210 -0.66695 D32 2.38248 0.00946 0.00000 0.13513 0.13649 2.51898 D33 0.97541 -0.00013 0.00000 0.00948 0.00920 0.98461 D34 -2.14623 0.00061 0.00000 0.03378 0.03359 -2.11264 D35 0.73392 -0.00769 0.00000 -0.10231 -0.10365 0.63027 D36 2.88938 -0.00708 0.00000 -0.08755 -0.08845 2.80093 D37 -1.36908 -0.00717 0.00000 -0.09451 -0.09541 -1.46448 D38 -3.03646 0.00423 0.00000 0.04055 0.04000 -2.99645 D39 -0.88099 0.00484 0.00000 0.05531 0.05520 -0.82579 D40 1.14374 0.00475 0.00000 0.04835 0.04824 1.19198 D41 -0.98964 0.00048 0.00000 -0.00065 -0.00056 -0.99020 D42 1.16582 0.00108 0.00000 0.01412 0.01464 1.18046 D43 -3.09263 0.00100 0.00000 0.00715 0.00768 -3.08495 D44 -0.97783 -0.00144 0.00000 -0.00965 -0.01035 -0.98818 D45 1.22395 0.00186 0.00000 0.03123 0.03068 1.25463 D46 -2.99326 -0.00172 0.00000 -0.00058 -0.00092 -2.99418 D47 -3.12359 -0.00051 0.00000 -0.01006 -0.01031 -3.13391 D48 -0.92182 0.00279 0.00000 0.03082 0.03072 -0.89109 D49 1.14416 -0.00079 0.00000 -0.00099 -0.00088 1.14328 D50 1.06597 0.00112 0.00000 0.01261 0.01325 1.07922 D51 -3.01544 0.00442 0.00000 0.05349 0.05429 -2.96115 D52 -0.94947 0.00084 0.00000 0.02168 0.02269 -0.92678 D53 0.05307 -0.00010 0.00000 0.01225 0.01195 0.06502 D54 -2.09811 -0.00099 0.00000 -0.00517 -0.00557 -2.10368 D55 2.13135 -0.00005 0.00000 0.00732 0.00686 2.13821 D56 2.19118 0.00122 0.00000 0.02786 0.02788 2.21906 D57 0.04000 0.00033 0.00000 0.01045 0.01036 0.05036 D58 -2.01373 0.00127 0.00000 0.02293 0.02279 -1.99093 D59 -2.03411 0.00054 0.00000 0.01687 0.01709 -2.01703 D60 2.09789 -0.00035 0.00000 -0.00055 -0.00043 2.09746 D61 0.04417 0.00059 0.00000 0.01193 0.01200 0.05616 D62 -0.01174 -0.00023 0.00000 -0.00337 -0.00354 -0.01528 D63 -1.95758 0.00402 0.00000 0.07896 0.08101 -1.87656 D64 2.02220 -0.00635 0.00000 -0.05335 -0.05413 1.96807 D65 2.07206 -0.00059 0.00000 -0.01459 -0.01461 2.05745 D66 0.12623 0.00366 0.00000 0.06774 0.06994 0.19617 D67 -2.17718 -0.00672 0.00000 -0.06457 -0.06520 -2.24239 D68 -2.08422 0.00423 0.00000 0.02720 0.02722 -2.05700 D69 2.25313 0.00848 0.00000 0.10953 0.11177 2.36490 D70 -0.05028 -0.00189 0.00000 -0.02278 -0.02337 -0.07365 D71 -1.82175 -0.00473 0.00000 -0.02440 -0.02381 -1.84556 D72 0.22194 0.00117 0.00000 0.00569 0.00581 0.22775 D73 2.41982 0.00674 0.00000 0.07134 0.07228 2.49211 D74 1.78024 -0.00133 0.00000 -0.01246 -0.01329 1.76695 D75 -0.13958 0.00172 0.00000 0.03059 0.03111 -0.10847 D76 -2.53767 -0.00933 0.00000 -0.11332 -0.11221 -2.64988 D77 -2.36365 0.00222 0.00000 0.02484 0.02501 -2.33864 D78 1.75646 -0.00160 0.00000 -0.00337 -0.00329 1.75317 D79 -0.30876 0.00044 0.00000 0.01553 0.01578 -0.29298 D80 2.33578 -0.00317 0.00000 -0.03655 -0.03654 2.29924 D81 -1.79713 0.00033 0.00000 -0.01441 -0.01437 -1.81150 D82 0.27657 -0.00162 0.00000 -0.02877 -0.02878 0.24779 Item Value Threshold Converged? Maximum Force 0.047879 0.000450 NO RMS Force 0.005962 0.000300 NO Maximum Displacement 0.170872 0.001800 NO RMS Displacement 0.047303 0.001200 NO Predicted change in Energy=-1.325169D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.746236 0.139248 0.081811 2 6 0 -0.620620 -0.440759 0.754433 3 6 0 -1.035435 2.234202 0.980664 4 6 0 -1.918471 1.516627 0.179437 5 1 0 -2.419611 -0.477121 -0.500059 6 1 0 -0.556141 -1.542661 0.718419 7 1 0 -1.044930 3.318442 0.969410 8 1 0 -2.697580 2.019668 -0.389966 9 6 0 -0.389645 0.083973 2.166497 10 1 0 0.612164 -0.225647 2.512078 11 1 0 -1.122593 -0.408292 2.834209 12 6 0 -0.579034 1.614414 2.271594 13 1 0 0.349235 2.098459 2.625049 14 1 0 -1.358849 1.833349 3.030371 15 6 0 0.886141 -0.146746 -0.291624 16 6 0 1.119895 1.258372 -0.459274 17 6 0 2.753441 0.465238 0.923959 18 1 0 0.693298 -0.757344 -1.174653 19 1 0 0.961548 1.820185 -1.357914 20 1 0 3.820722 0.325939 0.716716 21 1 0 2.520253 0.607775 1.989865 22 8 0 2.020725 -0.662479 0.414153 23 8 0 2.282342 1.628086 0.187438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433820 0.000000 3 C 2.387888 2.716371 0.000000 4 C 1.391534 2.417932 1.391629 0.000000 5 H 1.082551 2.193500 3.385226 2.165153 0.000000 6 H 2.156483 1.104374 3.816175 3.392004 2.468317 7 H 3.374453 3.789175 1.084340 2.152596 4.295973 8 H 2.159539 3.417180 2.165036 1.088247 2.514626 9 C 2.487833 1.524014 2.539041 2.887596 3.397957 10 H 3.406082 2.157625 3.333266 3.857569 4.281106 11 H 2.874792 2.139742 3.228932 3.374396 3.578315 12 C 2.886802 2.554848 1.502977 2.486117 3.929924 13 H 3.833740 3.299614 2.154005 3.385563 4.905753 14 H 3.422580 3.300976 2.113428 2.922553 4.350566 15 C 2.674071 1.857689 3.313621 3.294625 3.328753 16 C 3.124087 2.718368 2.769678 3.115496 3.942297 17 C 4.589398 3.497693 4.181868 4.846286 5.447599 18 H 2.886851 2.355415 4.072255 3.718311 3.197469 19 H 3.497206 3.475217 3.102950 3.278735 4.176813 20 H 5.606156 4.507191 5.224308 5.885978 6.408370 21 H 4.697139 3.534232 4.038151 4.879132 5.637284 22 O 3.865646 2.672388 4.248742 4.507866 4.537260 23 O 4.296189 3.609542 3.464712 4.202299 5.197395 6 7 8 9 10 6 H 0.000000 7 H 4.892058 0.000000 8 H 4.301683 2.503191 0.000000 9 C 2.184168 3.510585 3.950821 0.000000 10 H 2.513300 4.205514 4.941427 1.104043 0.000000 11 H 2.466623 4.167979 4.332537 1.106967 1.773840 12 C 3.518523 2.194642 3.425839 1.545692 2.205132 13 H 4.208646 2.484591 4.287144 2.194167 2.341657 14 H 4.169761 2.559610 3.677719 2.178520 2.897064 15 C 2.246986 4.162544 4.188804 2.779069 2.818162 16 C 3.470136 3.312325 3.893263 3.248476 3.359916 17 C 3.876498 4.750838 5.818615 3.401213 2.753999 18 H 2.400321 4.922446 4.452593 3.611629 3.725758 19 H 4.233589 3.418650 3.790243 4.154712 4.391393 20 H 4.759054 5.717823 6.825081 4.459553 3.717851 21 H 3.962972 4.593427 5.906168 2.961937 2.146649 22 O 2.739989 5.055124 5.486614 3.072098 2.564402 23 O 4.288655 3.813073 5.028554 3.666125 3.410245 11 12 13 14 15 11 H 0.000000 12 C 2.168717 0.000000 13 H 2.914417 1.104949 0.000000 14 H 2.262577 1.109858 1.775420 0.000000 15 C 3.724816 3.437806 3.719703 4.471734 0.000000 16 C 4.318976 3.235857 3.288269 4.318841 1.434260 17 C 4.408599 3.773872 3.367688 4.818674 2.310622 18 H 4.414779 4.372721 4.765682 5.348385 1.090761 19 H 5.184944 3.948299 4.039351 4.964016 2.238632 20 H 5.427636 4.841040 4.339906 5.869688 3.138781 21 H 3.875001 3.270821 2.709043 4.199061 2.905996 22 O 3.975139 3.923401 3.912125 4.949270 1.432265 23 O 4.769257 3.539967 3.146443 4.624140 2.308442 16 17 18 19 20 16 C 0.000000 17 C 2.282732 0.000000 18 H 2.181023 3.184819 0.000000 19 H 1.071570 3.202141 2.597922 0.000000 20 H 3.089797 1.096104 3.812028 3.835588 0.000000 21 H 2.895265 1.100385 3.900703 3.886788 1.841619 22 O 2.294349 1.438235 2.072527 3.228885 2.075693 23 O 1.380655 1.454858 3.173425 2.041938 2.083827 21 22 23 21 H 0.000000 22 O 2.084692 0.000000 23 O 2.084797 2.316577 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.813589 1.174577 -0.459213 2 6 0 0.707368 1.198842 0.452668 3 6 0 1.622974 -1.205354 -0.419212 4 6 0 2.242137 -0.065421 -0.923020 5 1 0 2.277399 2.095317 -0.789418 6 1 0 0.441798 2.191228 0.857991 7 1 0 1.825228 -2.176247 -0.857678 8 1 0 3.011543 -0.134989 -1.689478 9 6 0 0.773920 0.147835 1.554291 10 1 0 -0.208911 0.077745 2.052330 11 1 0 1.492613 0.503147 2.317580 12 6 0 1.247685 -1.229134 1.035962 13 1 0 0.479999 -2.001308 1.223896 14 1 0 2.152374 -1.538512 1.599530 15 6 0 -0.853302 0.993511 -0.533819 16 6 0 -0.852190 -0.261607 -1.227924 17 6 0 -2.391984 -0.422225 0.449604 18 1 0 -0.898474 1.915957 -1.114174 19 1 0 -0.722734 -0.397556 -2.282922 20 1 0 -3.485251 -0.453745 0.377356 21 1 0 -1.990392 -0.897531 1.357159 22 8 0 -1.952088 0.945496 0.383648 23 8 0 -1.827458 -1.091702 -0.712171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9127610 0.9599653 0.9181454 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 376.0467252577 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999554 -0.028390 0.007891 -0.004884 Ang= -3.42 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) = 0.204712292352E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 1.0005 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 0.007181611 -0.006109276 0.002575475 2 6 0.004058888 -0.009781057 -0.010863733 3 6 -0.012949989 -0.002011631 0.003592585 4 6 0.008640083 0.005155128 -0.000137165 5 1 0.003210104 0.000565250 -0.002944025 6 1 -0.000258086 -0.000127396 0.000680021 7 1 0.006526239 0.000094932 -0.004249147 8 1 0.003626755 0.000600466 -0.003380728 9 6 0.005621542 0.005704277 -0.005788663 10 1 0.000680449 0.001263447 0.001432322 11 1 0.000234540 -0.001631213 0.000344485 12 6 0.010664927 -0.003074533 -0.007998643 13 1 0.000887550 -0.000350573 0.000237163 14 1 0.000506708 0.000778607 0.001346306 15 6 -0.019312891 0.013210116 0.008062466 16 6 0.002012412 -0.009973691 -0.005718248 17 6 0.003696346 0.000405851 0.007578662 18 1 -0.002887501 -0.005556761 0.005173673 19 1 -0.010379227 0.009465815 0.007779142 20 1 -0.000220277 -0.000356516 -0.002910186 21 1 -0.001415638 0.000452862 0.000022825 22 8 -0.005709336 -0.003870757 0.001595122 23 8 -0.004415207 0.005146652 0.003570290 ------------------------------------------------------------------- Cartesian Forces: Max 0.019312891 RMS 0.005743252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024702528 RMS 0.003683918 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06941 0.00131 0.00176 0.00242 0.00386 Eigenvalues --- 0.00985 0.01198 0.01324 0.01501 0.01976 Eigenvalues --- 0.02087 0.02475 0.02558 0.02788 0.02799 Eigenvalues --- 0.02983 0.03074 0.03087 0.03487 0.03605 Eigenvalues --- 0.03904 0.04105 0.04532 0.04895 0.05617 Eigenvalues --- 0.05828 0.06021 0.06075 0.06415 0.06583 Eigenvalues --- 0.06918 0.08529 0.08744 0.09105 0.09383 Eigenvalues --- 0.09507 0.09832 0.12101 0.13833 0.15189 Eigenvalues --- 0.22428 0.22686 0.22847 0.23802 0.24227 Eigenvalues --- 0.25132 0.25213 0.25754 0.25828 0.25842 Eigenvalues --- 0.26366 0.26868 0.27648 0.28290 0.28844 Eigenvalues --- 0.29172 0.30789 0.31229 0.32012 0.33313 Eigenvalues --- 0.37593 0.47149 0.64793 Eigenvectors required to have negative eigenvalues: R10 R6 D32 D69 D31 1 -0.69123 -0.56065 -0.11145 -0.10507 -0.10333 D35 R17 D76 D63 D5 1 0.09896 0.09834 0.09233 -0.09093 0.08763 RFO step: Lambda0=3.977441217D-03 Lambda=-2.58186952D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.840 Iteration 1 RMS(Cart)= 0.06806534 RMS(Int)= 0.00284238 Iteration 2 RMS(Cart)= 0.00270680 RMS(Int)= 0.00155492 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00155492 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00155492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70953 -0.00714 0.00000 -0.05998 -0.05868 2.65085 R2 2.62962 0.00795 0.00000 0.03683 0.03784 2.66745 R3 2.04573 -0.00074 0.00000 -0.00070 -0.00070 2.04502 R4 2.08697 0.00009 0.00000 -0.00300 -0.00300 2.08396 R5 2.87997 -0.00136 0.00000 -0.00919 -0.00858 2.87139 R6 3.51052 -0.02470 0.00000 0.03947 0.04014 3.55066 R7 2.62980 -0.00439 0.00000 -0.04361 -0.04391 2.58589 R8 2.04910 0.00008 0.00000 0.00119 0.00119 2.05029 R9 2.84021 -0.00086 0.00000 -0.00382 -0.00404 2.83618 R10 5.23393 -0.02147 0.00000 -0.08179 -0.08317 5.15076 R11 2.05649 -0.00055 0.00000 0.00091 0.00091 2.05740 R12 2.08634 0.00071 0.00000 0.00404 0.00404 2.09038 R13 2.09186 0.00078 0.00000 0.00491 0.00491 2.09677 R14 2.92093 -0.00071 0.00000 -0.00826 -0.00779 2.91314 R15 2.08805 0.00067 0.00000 0.00344 0.00344 2.09149 R16 2.09733 0.00072 0.00000 0.00437 0.00437 2.10170 R17 2.71036 -0.00195 0.00000 -0.05702 -0.05735 2.65301 R18 2.06124 -0.00057 0.00000 -0.00565 -0.00565 2.05559 R19 2.70659 -0.00074 0.00000 -0.00037 -0.00021 2.70638 R20 2.02497 -0.00003 0.00000 -0.00678 -0.00678 2.01820 R21 2.60906 0.00041 0.00000 0.00683 0.00718 2.61624 R22 2.07134 0.00038 0.00000 -0.00030 -0.00030 2.07103 R23 2.07943 0.00038 0.00000 -0.00066 -0.00066 2.07877 R24 2.71787 0.00329 0.00000 0.01049 0.00983 2.72770 R25 2.74928 0.00276 0.00000 0.01148 0.01082 2.76010 A1 2.05405 -0.00047 0.00000 0.00740 0.00740 2.06144 A2 2.10615 -0.00041 0.00000 0.00917 0.00824 2.11439 A3 2.12268 0.00085 0.00000 -0.01801 -0.01877 2.10391 A4 2.01989 0.00046 0.00000 0.03417 0.03312 2.05301 A5 1.99803 0.00403 0.00000 0.05074 0.04522 2.04325 A6 1.88448 -0.00380 0.00000 -0.06513 -0.06385 1.82064 A7 1.94433 0.00037 0.00000 0.00856 0.00710 1.95143 A8 1.66312 0.00234 0.00000 0.02120 0.02147 1.68459 A9 1.92230 -0.00460 0.00000 -0.06995 -0.06873 1.85357 A10 2.09909 0.00094 0.00000 0.02642 0.02384 2.12292 A11 2.06527 0.00269 0.00000 0.04056 0.03507 2.10034 A12 1.58358 -0.00359 0.00000 -0.05288 -0.05122 1.53236 A13 2.00855 0.00063 0.00000 0.00157 -0.00160 2.00695 A14 1.93233 -0.00082 0.00000 -0.03148 -0.03177 1.90057 A15 1.63579 -0.00397 0.00000 -0.05026 -0.04891 1.58688 A16 2.06263 0.00043 0.00000 0.01966 0.01829 2.08092 A17 2.10534 0.00019 0.00000 -0.02216 -0.02188 2.08346 A18 2.11435 -0.00064 0.00000 0.00082 0.00113 2.11548 A19 1.90814 0.00096 0.00000 0.01208 0.01192 1.92006 A20 1.88117 -0.00068 0.00000 -0.00967 -0.00945 1.87172 A21 1.96637 0.00060 0.00000 0.01024 0.01014 1.97651 A22 1.86219 -0.00020 0.00000 -0.00892 -0.00890 1.85329 A23 1.94719 -0.00080 0.00000 -0.01063 -0.01018 1.93702 A24 1.89459 0.00006 0.00000 0.00570 0.00521 1.89981 A25 1.96829 0.00092 0.00000 0.01480 0.01365 1.98194 A26 1.92753 0.00005 0.00000 -0.00229 -0.00181 1.92572 A27 1.86764 -0.00002 0.00000 -0.00028 -0.00011 1.86753 A28 1.93110 -0.00010 0.00000 0.00175 0.00234 1.93344 A29 1.90487 -0.00078 0.00000 -0.00866 -0.00866 1.89621 A30 1.85998 -0.00016 0.00000 -0.00679 -0.00697 1.85301 A31 1.93164 0.00392 0.00000 0.00757 0.00729 1.93893 A32 1.79657 -0.00448 0.00000 -0.06893 -0.06919 1.72738 A33 1.88394 -0.00449 0.00000 -0.04634 -0.04669 1.83725 A34 2.07442 0.00301 0.00000 0.08157 0.08128 2.15570 A35 1.85590 0.00082 0.00000 0.01472 0.01484 1.87074 A36 1.91495 0.00037 0.00000 -0.00158 -0.00639 1.90856 A37 1.72902 0.00023 0.00000 0.02694 0.02674 1.75577 A38 1.70750 -0.00471 0.00000 -0.12827 -0.12592 1.58158 A39 1.89371 -0.00423 0.00000 -0.06468 -0.06473 1.82898 A40 2.19886 0.00382 0.00000 0.08576 0.08285 2.28171 A41 1.92283 0.00120 0.00000 0.01091 0.00985 1.93268 A42 1.95718 0.00071 0.00000 0.01489 0.00290 1.96008 A43 1.98882 0.00213 0.00000 0.02782 0.02782 2.01664 A44 1.90645 -0.00014 0.00000 -0.00476 -0.00475 1.90170 A45 1.89775 -0.00038 0.00000 -0.00395 -0.00383 1.89391 A46 1.91449 -0.00036 0.00000 -0.00635 -0.00611 1.90838 A47 1.89466 -0.00044 0.00000 -0.01103 -0.01086 1.88380 A48 1.85699 -0.00102 0.00000 -0.00379 -0.00460 1.85239 A49 1.87119 -0.00017 0.00000 -0.00572 -0.00548 1.86571 A50 1.87102 -0.00065 0.00000 -0.00585 -0.00519 1.86583 D1 3.06579 0.00011 0.00000 0.01584 0.01689 3.08267 D2 0.76818 -0.00515 0.00000 -0.08590 -0.08702 0.68116 D3 -1.37950 0.00091 0.00000 0.01905 0.01885 -1.36065 D4 -0.10188 -0.00094 0.00000 -0.04628 -0.04564 -0.14752 D5 -2.39949 -0.00620 0.00000 -0.14802 -0.14955 -2.54903 D6 1.73602 -0.00014 0.00000 -0.04307 -0.04367 1.69234 D7 -0.06099 -0.00056 0.00000 -0.01763 -0.01810 -0.07909 D8 3.03650 -0.00132 0.00000 -0.06053 -0.06043 2.97607 D9 3.10693 0.00052 0.00000 0.04468 0.04361 -3.13264 D10 -0.07876 -0.00024 0.00000 0.00178 0.00128 -0.07748 D11 -2.90798 0.00437 0.00000 0.08357 0.08430 -2.82368 D12 1.35745 0.00447 0.00000 0.09304 0.09379 1.45124 D13 -0.73238 0.00448 0.00000 0.08616 0.08747 -0.64491 D14 1.04183 -0.00061 0.00000 -0.02485 -0.02484 1.01698 D15 -0.97593 -0.00051 0.00000 -0.01538 -0.01535 -0.99129 D16 -3.06576 -0.00050 0.00000 -0.02227 -0.02167 -3.08743 D17 -0.78083 -0.00125 0.00000 -0.01898 -0.01908 -0.79991 D18 -2.79859 -0.00114 0.00000 -0.00951 -0.00959 -2.80818 D19 1.39477 -0.00113 0.00000 -0.01640 -0.01591 1.37886 D20 1.06378 0.00034 0.00000 -0.01084 -0.00950 1.05428 D21 -1.17059 -0.00269 0.00000 -0.06933 -0.06674 -1.23733 D22 3.08814 0.00086 0.00000 -0.01584 -0.01464 3.07351 D23 -3.13834 0.00074 0.00000 0.01665 0.01645 -3.12189 D24 0.91048 -0.00229 0.00000 -0.04184 -0.04080 0.86968 D25 -1.11398 0.00126 0.00000 0.01165 0.01131 -1.10267 D26 -1.12937 0.00093 0.00000 0.01640 0.01458 -1.11479 D27 2.91945 -0.00210 0.00000 -0.04209 -0.04266 2.87679 D28 0.89500 0.00145 0.00000 0.01140 0.00944 0.90444 D29 2.98560 -0.00247 0.00000 -0.02433 -0.02539 2.96021 D30 -0.11166 -0.00173 0.00000 0.01940 0.01834 -0.09332 D31 -0.66695 0.00686 0.00000 0.12354 0.12445 -0.54251 D32 2.51898 0.00760 0.00000 0.16728 0.16817 2.68715 D33 0.98461 0.00056 0.00000 0.04000 0.03982 1.02443 D34 -2.11264 0.00130 0.00000 0.08374 0.08355 -2.02910 D35 0.63027 -0.00612 0.00000 -0.11140 -0.11230 0.51797 D36 2.80093 -0.00553 0.00000 -0.09992 -0.10040 2.70053 D37 -1.46448 -0.00570 0.00000 -0.10932 -0.10965 -1.57413 D38 -2.99645 0.00279 0.00000 0.03538 0.03452 -2.96194 D39 -0.82579 0.00338 0.00000 0.04686 0.04641 -0.77938 D40 1.19198 0.00321 0.00000 0.03747 0.03717 1.22915 D41 -0.99020 -0.00013 0.00000 -0.02757 -0.02751 -1.01770 D42 1.18046 0.00047 0.00000 -0.01609 -0.01561 1.16485 D43 -3.08495 0.00029 0.00000 -0.02548 -0.02486 -3.10981 D44 -0.98818 -0.00122 0.00000 -0.01402 -0.01333 -1.00151 D45 1.25463 0.00141 0.00000 0.04458 0.04336 1.29799 D46 -2.99418 -0.00125 0.00000 -0.01658 -0.01371 -3.00789 D47 -3.13391 -0.00039 0.00000 -0.01063 -0.01076 3.13851 D48 -0.89109 0.00223 0.00000 0.04798 0.04593 -0.84517 D49 1.14328 -0.00043 0.00000 -0.01319 -0.01114 1.13214 D50 1.07922 0.00099 0.00000 0.01989 0.01940 1.09862 D51 -2.96115 0.00362 0.00000 0.07849 0.07609 -2.88506 D52 -0.92678 0.00096 0.00000 0.01733 0.01902 -0.90776 D53 0.06502 -0.00010 0.00000 0.00133 0.00178 0.06681 D54 -2.10368 -0.00077 0.00000 -0.00797 -0.00793 -2.11160 D55 2.13821 -0.00006 0.00000 0.00446 0.00433 2.14254 D56 2.21906 0.00101 0.00000 0.01683 0.01732 2.23638 D57 0.05036 0.00033 0.00000 0.00752 0.00761 0.05797 D58 -1.99093 0.00105 0.00000 0.01995 0.01987 -1.97107 D59 -2.01703 0.00034 0.00000 0.00327 0.00377 -2.01325 D60 2.09746 -0.00034 0.00000 -0.00604 -0.00594 2.09152 D61 0.05616 0.00038 0.00000 0.00639 0.00632 0.06248 D62 -0.01528 0.00001 0.00000 -0.00100 -0.00108 -0.01637 D63 -1.87656 0.00445 0.00000 0.11038 0.11288 -1.76368 D64 1.96807 -0.00420 0.00000 -0.05689 -0.05758 1.91048 D65 2.05745 -0.00058 0.00000 -0.02841 -0.02964 2.02780 D66 0.19617 0.00386 0.00000 0.08297 0.08432 0.28049 D67 -2.24239 -0.00478 0.00000 -0.08431 -0.08614 -2.32853 D68 -2.05700 0.00283 0.00000 0.04173 0.04222 -2.01478 D69 2.36490 0.00727 0.00000 0.15311 0.15619 2.52109 D70 -0.07365 -0.00137 0.00000 -0.01416 -0.01428 -0.08794 D71 -1.84556 -0.00217 0.00000 -0.00325 -0.00257 -1.84813 D72 0.22775 0.00055 0.00000 -0.01034 -0.01024 0.21750 D73 2.49211 0.00519 0.00000 0.10188 0.10167 2.59378 D74 1.76695 0.00029 0.00000 0.03682 0.03577 1.80271 D75 -0.10847 0.00153 0.00000 0.03211 0.03217 -0.07631 D76 -2.64988 -0.00715 0.00000 -0.14145 -0.13912 -2.78900 D77 -2.33864 0.00168 0.00000 0.04149 0.04160 -2.29704 D78 1.75317 -0.00067 0.00000 0.01397 0.01390 1.76707 D79 -0.29298 0.00060 0.00000 0.03236 0.03225 -0.26072 D80 2.29924 -0.00237 0.00000 -0.04936 -0.04932 2.24992 D81 -1.81150 -0.00026 0.00000 -0.02461 -0.02443 -1.83593 D82 0.24779 -0.00146 0.00000 -0.03973 -0.03941 0.20838 Item Value Threshold Converged? Maximum Force 0.024703 0.000450 NO RMS Force 0.003684 0.000300 NO Maximum Displacement 0.254369 0.001800 NO RMS Displacement 0.068253 0.001200 NO Predicted change in Energy=-1.480867D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719435 0.116279 0.069184 2 6 0 -0.657249 -0.478973 0.765741 3 6 0 -1.042846 2.227815 0.982945 4 6 0 -1.870101 1.517050 0.156527 5 1 0 -2.356580 -0.465752 -0.583806 6 1 0 -0.580369 -1.578742 0.738596 7 1 0 -1.008992 3.311987 0.958874 8 1 0 -2.585118 2.018801 -0.493340 9 6 0 -0.337030 0.075448 2.143737 10 1 0 0.682501 -0.228657 2.446580 11 1 0 -1.030377 -0.408491 2.862210 12 6 0 -0.508241 1.604503 2.239210 13 1 0 0.442431 2.088373 2.534230 14 1 0 -1.235544 1.830939 3.049569 15 6 0 0.849935 -0.133333 -0.301643 16 6 0 1.058086 1.247106 -0.450079 17 6 0 2.674707 0.482541 0.973977 18 1 0 0.626281 -0.799673 -1.131832 19 1 0 0.826942 1.903592 -1.260134 20 1 0 3.743253 0.365377 0.760498 21 1 0 2.413924 0.607435 2.035331 22 8 0 1.962006 -0.651957 0.436868 23 8 0 2.182431 1.651259 0.249368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402768 0.000000 3 C 2.398190 2.742729 0.000000 4 C 1.411555 2.413765 1.368394 0.000000 5 H 1.082179 2.170065 3.381702 2.171696 0.000000 6 H 2.149111 1.102787 3.842325 3.403842 2.478391 7 H 3.392465 3.812138 1.084967 2.146407 4.297344 8 H 2.164585 3.397181 2.145159 1.088728 2.496681 9 C 2.493287 1.519472 2.545250 2.894396 3.436710 10 H 3.397100 2.163979 3.339656 3.848066 4.298310 11 H 2.924240 2.130581 3.237577 3.425430 3.692848 12 C 2.896690 2.556205 1.500840 2.489956 3.958754 13 H 3.826129 3.305769 2.152202 3.365662 4.907154 14 H 3.472305 3.299392 2.113192 2.978403 4.442177 15 C 2.607965 1.878930 3.287522 3.214387 3.236025 16 C 3.043522 2.720283 2.725667 3.002519 3.822527 17 C 4.501254 3.474162 4.106855 4.732200 5.351617 18 H 2.789945 2.313241 4.052647 3.641291 3.051114 19 H 3.383136 3.461735 2.938134 3.070893 4.025671 20 H 5.511890 4.480778 5.140516 5.762020 6.301261 21 H 4.603436 3.496319 3.960102 4.765519 5.547010 22 O 3.778676 2.645483 4.197668 4.412282 4.441468 23 O 4.196807 3.587243 3.357523 4.055816 5.077257 6 7 8 9 10 6 H 0.000000 7 H 4.914414 0.000000 8 H 4.298720 2.503083 0.000000 9 C 2.184028 3.511498 3.972995 0.000000 10 H 2.516898 4.196496 4.936753 1.106181 0.000000 11 H 2.466117 4.179127 4.423650 1.109564 1.771734 12 C 3.519956 2.192148 3.457150 1.541570 2.195756 13 H 4.209293 2.466902 4.282180 2.193606 2.331082 14 H 4.170824 2.572127 3.795899 2.170163 2.878269 15 C 2.284091 4.112753 4.058080 2.726235 2.754968 16 C 3.476046 3.243716 3.724287 3.169702 3.272549 17 C 3.860027 4.644958 5.672643 3.256474 2.577449 18 H 2.358273 4.893967 4.320248 3.524650 3.624121 19 H 4.254655 3.205967 3.499057 4.035254 4.278677 20 H 4.740652 5.595149 6.659895 4.318115 3.544566 21 H 3.927681 4.493296 5.777244 2.804017 1.966215 22 O 2.722800 4.981182 5.354864 2.954334 2.419764 23 O 4.278470 3.666959 4.839031 3.524130 3.257547 11 12 13 14 15 11 H 0.000000 12 C 2.170922 0.000000 13 H 2.917373 1.106771 0.000000 14 H 2.256600 1.112171 1.774104 0.000000 15 C 3.690698 3.364617 3.625494 4.408878 0.000000 16 C 4.251346 3.132633 3.161149 4.224824 1.403913 17 C 4.252883 3.604271 3.161668 4.627777 2.310043 18 H 4.341649 4.293149 4.670612 5.279264 1.087771 19 H 5.078296 3.757336 3.818271 4.778354 2.251287 20 H 5.272913 4.668750 4.124351 5.672402 3.122202 21 H 3.684976 3.094311 2.515723 3.980484 2.907962 22 O 3.859523 3.800285 3.770603 4.818227 1.432156 23 O 4.625111 3.346845 2.905041 4.422212 2.294324 16 17 18 19 20 16 C 0.000000 17 C 2.286036 0.000000 18 H 2.200124 3.205395 0.000000 19 H 1.067984 3.228758 2.713737 0.000000 20 H 3.074584 1.095943 3.828024 3.867031 0.000000 21 H 2.902540 1.100035 3.899557 3.880544 1.857662 22 O 2.282583 1.443439 2.065624 3.270935 2.076667 23 O 1.384455 1.460582 3.215025 2.044411 2.085885 21 22 23 21 H 0.000000 22 O 2.084559 0.000000 23 O 2.081543 2.321325 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.791126 1.173101 -0.415816 2 6 0 0.720613 1.229193 0.488956 3 6 0 1.614051 -1.218074 -0.368490 4 6 0 2.202985 -0.094310 -0.881144 5 1 0 2.236619 2.076039 -0.812489 6 1 0 0.442237 2.217543 0.891210 7 1 0 1.775796 -2.196524 -0.808524 8 1 0 2.922294 -0.156124 -1.696069 9 6 0 0.658785 0.148092 1.554880 10 1 0 -0.359913 0.096336 1.982913 11 1 0 1.326479 0.464007 2.382839 12 6 0 1.114970 -1.234021 1.046850 13 1 0 0.306216 -1.980885 1.161106 14 1 0 1.955230 -1.587467 1.684003 15 6 0 -0.805579 0.997221 -0.582168 16 6 0 -0.773754 -0.239448 -1.245951 17 6 0 -2.337651 -0.417285 0.411928 18 1 0 -0.798818 1.955478 -1.096894 19 1 0 -0.516567 -0.483190 -2.253440 20 1 0 -3.426453 -0.456311 0.293278 21 1 0 -1.944432 -0.870238 1.334040 22 8 0 -1.906314 0.957948 0.333206 23 8 0 -1.722682 -1.101132 -0.722738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9014072 1.0121677 0.9603992 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 379.0517319871 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.002147 0.014275 0.003291 Ang= 1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.586424426245E-02 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 1.0002 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 -0.001017671 -0.003372480 0.000899515 2 6 -0.007821701 -0.008875786 0.003597986 3 6 -0.007105415 0.000961595 0.006291952 4 6 0.002238006 0.002832563 -0.004450824 5 1 0.001707149 0.000563272 -0.002303122 6 1 0.001064376 0.000242512 -0.000610860 7 1 0.003221567 0.000262969 -0.002706316 8 1 0.002288998 0.000007185 -0.002273509 9 6 0.002471676 0.003066696 -0.001852010 10 1 -0.000006315 0.000273920 0.001085056 11 1 0.000391551 -0.000745971 0.000201298 12 6 0.006351969 -0.000868939 -0.003332716 13 1 0.000587509 -0.000663928 -0.000386817 14 1 0.000803547 0.001106710 0.000652289 15 6 0.001029792 0.002984012 -0.004205811 16 6 0.007683791 -0.002430437 -0.007723037 17 6 0.001934352 0.001230566 0.002237275 18 1 -0.002154939 -0.003071938 0.003175724 19 1 -0.009379295 0.006082082 0.006568500 20 1 -0.000272947 -0.000164104 -0.001490053 21 1 -0.000024396 -0.000102366 0.000446596 22 8 -0.002225296 -0.001464466 0.001963172 23 8 -0.001766308 0.002146332 0.004215712 ------------------------------------------------------------------- Cartesian Forces: Max 0.009379295 RMS 0.003401613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007919054 RMS 0.001684138 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07435 -0.00170 0.00134 0.00203 0.00380 Eigenvalues --- 0.00975 0.01193 0.01364 0.01536 0.01978 Eigenvalues --- 0.02034 0.02374 0.02557 0.02719 0.02776 Eigenvalues --- 0.02970 0.03033 0.03084 0.03543 0.03554 Eigenvalues --- 0.03863 0.04097 0.04431 0.04857 0.05715 Eigenvalues --- 0.05944 0.06054 0.06372 0.06425 0.06618 Eigenvalues --- 0.06936 0.08490 0.08695 0.09063 0.09381 Eigenvalues --- 0.09467 0.09763 0.11900 0.13717 0.15168 Eigenvalues --- 0.22420 0.22647 0.22834 0.23696 0.24180 Eigenvalues --- 0.25130 0.25216 0.25752 0.25828 0.25841 Eigenvalues --- 0.26361 0.26858 0.27647 0.28271 0.28790 Eigenvalues --- 0.29138 0.30748 0.31214 0.32001 0.33275 Eigenvalues --- 0.37605 0.47139 0.64701 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D32 D31 1 0.64010 0.58178 0.12936 0.12502 0.11504 D63 D35 D5 D76 R17 1 0.11328 -0.10891 -0.10295 -0.10226 -0.09707 RFO step: Lambda0=7.446881341D-05 Lambda=-1.57771591D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.372 Iteration 1 RMS(Cart)= 0.04265744 RMS(Int)= 0.00326008 Iteration 2 RMS(Cart)= 0.00532339 RMS(Int)= 0.00037558 Iteration 3 RMS(Cart)= 0.00000578 RMS(Int)= 0.00037555 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65085 0.00099 0.00000 -0.00606 -0.00560 2.64524 R2 2.66745 0.00520 0.00000 0.00257 0.00283 2.67029 R3 2.04502 0.00008 0.00000 0.00076 0.00076 2.04578 R4 2.08396 -0.00015 0.00000 -0.00800 -0.00800 2.07597 R5 2.87139 0.00125 0.00000 -0.00601 -0.00560 2.86579 R6 3.55066 0.00068 0.00000 0.10750 0.10771 3.65838 R7 2.58589 0.00268 0.00000 0.00683 0.00663 2.59252 R8 2.05029 0.00042 0.00000 0.00094 0.00094 2.05123 R9 2.83618 0.00064 0.00000 -0.00349 -0.00379 2.83239 R10 5.15076 -0.00792 0.00000 -0.24200 -0.24241 4.90835 R11 2.05740 -0.00014 0.00000 -0.00066 -0.00066 2.05674 R12 2.09038 0.00022 0.00000 0.00181 0.00181 2.09219 R13 2.09677 0.00021 0.00000 0.00071 0.00071 2.09748 R14 2.91314 0.00074 0.00000 -0.00183 -0.00170 2.91145 R15 2.09149 0.00011 0.00000 0.00142 0.00142 2.09292 R16 2.10170 0.00018 0.00000 -0.00007 -0.00007 2.10163 R17 2.65301 0.00310 0.00000 -0.00648 -0.00666 2.64635 R18 2.05559 -0.00010 0.00000 -0.00730 -0.00730 2.04829 R19 2.70638 0.00063 0.00000 -0.00720 -0.00709 2.69929 R20 2.01820 0.00079 0.00000 -0.00095 -0.00095 2.01724 R21 2.61624 0.00172 0.00000 0.00839 0.00840 2.62464 R22 2.07103 0.00004 0.00000 0.00028 0.00028 2.07131 R23 2.07877 0.00043 0.00000 0.00005 0.00005 2.07882 R24 2.72770 0.00208 0.00000 0.00453 0.00441 2.73211 R25 2.76010 0.00068 0.00000 -0.00239 -0.00253 2.75757 A1 2.06144 -0.00080 0.00000 -0.00260 -0.00202 2.05943 A2 2.11439 0.00046 0.00000 0.00281 0.00214 2.11653 A3 2.10391 0.00025 0.00000 -0.00333 -0.00394 2.09997 A4 2.05301 0.00024 0.00000 0.01647 0.01597 2.06898 A5 2.04325 0.00192 0.00000 0.01673 0.01524 2.05848 A6 1.82064 -0.00230 0.00000 -0.04397 -0.04380 1.77683 A7 1.95143 0.00039 0.00000 0.01221 0.01175 1.96318 A8 1.68459 0.00111 0.00000 0.01639 0.01668 1.70127 A9 1.85357 -0.00242 0.00000 -0.03462 -0.03466 1.81890 A10 2.12292 -0.00005 0.00000 -0.00241 -0.00242 2.12050 A11 2.10034 0.00126 0.00000 0.01073 0.01024 2.11058 A12 1.53236 -0.00109 0.00000 0.00610 0.00592 1.53828 A13 2.00695 0.00025 0.00000 -0.00051 -0.00035 2.00660 A14 1.90057 -0.00182 0.00000 -0.03874 -0.03879 1.86178 A15 1.58688 -0.00112 0.00000 0.01198 0.01205 1.59893 A16 2.08092 -0.00017 0.00000 -0.00033 -0.00026 2.08066 A17 2.08346 -0.00001 0.00000 -0.00030 -0.00044 2.08302 A18 2.11548 0.00017 0.00000 -0.00099 -0.00110 2.11437 A19 1.92006 0.00052 0.00000 0.00505 0.00468 1.92475 A20 1.87172 -0.00041 0.00000 0.00019 0.00008 1.87180 A21 1.97651 0.00052 0.00000 0.00108 0.00180 1.97831 A22 1.85329 -0.00029 0.00000 -0.00599 -0.00586 1.84744 A23 1.93702 -0.00068 0.00000 -0.00921 -0.00931 1.92771 A24 1.89981 0.00030 0.00000 0.00883 0.00850 1.90831 A25 1.98194 0.00072 0.00000 -0.00029 -0.00035 1.98159 A26 1.92572 -0.00015 0.00000 -0.00334 -0.00320 1.92252 A27 1.86753 -0.00012 0.00000 0.00601 0.00590 1.87343 A28 1.93344 -0.00005 0.00000 -0.00104 -0.00102 1.93242 A29 1.89621 -0.00040 0.00000 0.00185 0.00184 1.89805 A30 1.85301 -0.00008 0.00000 -0.00302 -0.00302 1.84999 A31 1.93893 -0.00052 0.00000 -0.02383 -0.02365 1.91528 A32 1.72738 -0.00235 0.00000 -0.03358 -0.03290 1.69448 A33 1.83725 -0.00021 0.00000 -0.00391 -0.00384 1.83342 A34 2.15570 0.00286 0.00000 0.04770 0.04711 2.20281 A35 1.87074 -0.00022 0.00000 0.00612 0.00567 1.87641 A36 1.90856 -0.00007 0.00000 -0.00233 -0.00339 1.90517 A37 1.75577 0.00173 0.00000 0.04648 0.04611 1.80188 A38 1.58158 -0.00500 0.00000 -0.07135 -0.07134 1.51024 A39 1.82898 -0.00169 0.00000 -0.02437 -0.02441 1.80457 A40 2.28171 0.00244 0.00000 0.02515 0.02558 2.30729 A41 1.93268 -0.00039 0.00000 -0.00175 -0.00150 1.93118 A42 1.96008 0.00044 0.00000 0.00038 -0.00156 1.95852 A43 2.01664 0.00071 0.00000 0.00691 0.00690 2.02354 A44 1.90170 -0.00010 0.00000 -0.00331 -0.00327 1.89843 A45 1.89391 -0.00015 0.00000 -0.00120 -0.00117 1.89274 A46 1.90838 -0.00051 0.00000 -0.00427 -0.00420 1.90417 A47 1.88380 -0.00011 0.00000 0.00015 0.00023 1.88403 A48 1.85239 0.00012 0.00000 0.00144 0.00119 1.85358 A49 1.86571 0.00040 0.00000 0.00219 0.00230 1.86801 A50 1.86583 0.00038 0.00000 0.00051 0.00034 1.86617 D1 3.08267 0.00092 0.00000 0.04546 0.04566 3.12833 D2 0.68116 -0.00265 0.00000 -0.02012 -0.02033 0.66083 D3 -1.36065 0.00094 0.00000 0.04490 0.04478 -1.31587 D4 -0.14752 -0.00022 0.00000 0.00528 0.00542 -0.14210 D5 -2.54903 -0.00378 0.00000 -0.06029 -0.06057 -2.60960 D6 1.69234 -0.00020 0.00000 0.00473 0.00455 1.69689 D7 -0.07909 -0.00057 0.00000 -0.00128 -0.00144 -0.08053 D8 2.97607 -0.00073 0.00000 -0.02229 -0.02236 2.95371 D9 -3.13264 0.00055 0.00000 0.03832 0.03808 -3.09456 D10 -0.07748 0.00039 0.00000 0.01731 0.01716 -0.06032 D11 -2.82368 0.00229 0.00000 0.02665 0.02677 -2.79691 D12 1.45124 0.00259 0.00000 0.03102 0.03125 1.48248 D13 -0.64491 0.00218 0.00000 0.01923 0.01947 -0.62543 D14 1.01698 -0.00097 0.00000 -0.03686 -0.03701 0.97998 D15 -0.99129 -0.00066 0.00000 -0.03248 -0.03253 -1.02381 D16 -3.08743 -0.00107 0.00000 -0.04427 -0.04430 -3.13173 D17 -0.79991 -0.00123 0.00000 -0.04376 -0.04367 -0.84359 D18 -2.80818 -0.00092 0.00000 -0.03939 -0.03919 -2.84738 D19 1.37886 -0.00134 0.00000 -0.05118 -0.05097 1.32789 D20 1.05428 0.00062 0.00000 -0.00893 -0.00796 1.04632 D21 -1.23733 -0.00100 0.00000 -0.03139 -0.03094 -1.26826 D22 3.07351 -0.00001 0.00000 -0.01555 -0.01471 3.05879 D23 -3.12189 0.00063 0.00000 0.00216 0.00240 -3.11949 D24 0.86968 -0.00099 0.00000 -0.02030 -0.02057 0.84911 D25 -1.10267 0.00000 0.00000 -0.00446 -0.00435 -1.10702 D26 -1.11479 0.00084 0.00000 0.01235 0.01180 -1.10299 D27 2.87679 -0.00078 0.00000 -0.01011 -0.01117 2.86561 D28 0.90444 0.00021 0.00000 0.00573 0.00505 0.90949 D29 2.96021 -0.00097 0.00000 -0.00157 -0.00154 2.95867 D30 -0.09332 -0.00080 0.00000 0.01980 0.01973 -0.07359 D31 -0.54251 0.00390 0.00000 0.02407 0.02401 -0.51850 D32 2.68715 0.00407 0.00000 0.04544 0.04528 2.73243 D33 1.02443 0.00191 0.00000 0.04109 0.04118 1.06561 D34 -2.02910 0.00208 0.00000 0.06246 0.06246 -1.96664 D35 0.51797 -0.00322 0.00000 -0.02072 -0.02076 0.49721 D36 2.70053 -0.00285 0.00000 -0.02497 -0.02491 2.67562 D37 -1.57413 -0.00308 0.00000 -0.02692 -0.02687 -1.60100 D38 -2.96194 0.00126 0.00000 0.00273 0.00262 -2.95931 D39 -0.77938 0.00163 0.00000 -0.00152 -0.00152 -0.78090 D40 1.22915 0.00140 0.00000 -0.00348 -0.00348 1.22566 D41 -1.01770 -0.00130 0.00000 -0.03474 -0.03482 -1.05253 D42 1.16485 -0.00093 0.00000 -0.03899 -0.03897 1.12588 D43 -3.10981 -0.00116 0.00000 -0.04095 -0.04093 3.13245 D44 -1.00151 -0.00107 0.00000 -0.00737 -0.00708 -1.00859 D45 1.29799 0.00046 0.00000 0.00848 0.00794 1.30593 D46 -3.00789 -0.00075 0.00000 -0.01503 -0.01424 -3.02213 D47 3.13851 -0.00028 0.00000 -0.00034 -0.00030 3.13822 D48 -0.84517 0.00125 0.00000 0.01550 0.01472 -0.83044 D49 1.13214 0.00004 0.00000 -0.00801 -0.00746 1.12467 D50 1.09862 0.00023 0.00000 0.00293 0.00286 1.10148 D51 -2.88506 0.00177 0.00000 0.01877 0.01788 -2.86719 D52 -0.90776 0.00056 0.00000 -0.00473 -0.00431 -0.91207 D53 0.06681 0.00000 0.00000 -0.00282 -0.00255 0.06425 D54 -2.11160 -0.00032 0.00000 0.00268 0.00278 -2.10882 D55 2.14254 0.00004 0.00000 0.00583 0.00592 2.14847 D56 2.23638 0.00056 0.00000 -0.00251 -0.00226 2.23412 D57 0.05797 0.00023 0.00000 0.00299 0.00308 0.06105 D58 -1.97107 0.00059 0.00000 0.00614 0.00622 -1.96485 D59 -2.01325 -0.00001 0.00000 -0.00977 -0.00966 -2.02291 D60 2.09152 -0.00033 0.00000 -0.00427 -0.00432 2.08720 D61 0.06248 0.00002 0.00000 -0.00112 -0.00118 0.06130 D62 -0.01637 0.00010 0.00000 0.00156 0.00161 -0.01476 D63 -1.76368 0.00450 0.00000 0.04801 0.04835 -1.71533 D64 1.91048 -0.00111 0.00000 -0.00438 -0.00436 1.90612 D65 2.02780 -0.00155 0.00000 -0.03193 -0.03264 1.99516 D66 0.28049 0.00286 0.00000 0.01451 0.01410 0.29460 D67 -2.32853 -0.00275 0.00000 -0.03787 -0.03861 -2.36714 D68 -2.01478 0.00074 0.00000 0.01505 0.01508 -1.99970 D69 2.52109 0.00514 0.00000 0.06149 0.06182 2.58291 D70 -0.08794 -0.00047 0.00000 0.00911 0.00911 -0.07882 D71 -1.84813 0.00040 0.00000 0.00246 0.00243 -1.84570 D72 0.21750 -0.00041 0.00000 -0.02398 -0.02396 0.19355 D73 2.59378 0.00317 0.00000 0.04289 0.04224 2.63602 D74 1.80271 0.00209 0.00000 0.04958 0.04913 1.85184 D75 -0.07631 0.00109 0.00000 0.00898 0.00901 -0.06729 D76 -2.78900 -0.00415 0.00000 -0.04150 -0.04149 -2.83049 D77 -2.29704 0.00113 0.00000 0.03175 0.03176 -2.26527 D78 1.76707 0.00065 0.00000 0.02829 0.02823 1.79530 D79 -0.26072 0.00097 0.00000 0.02947 0.02940 -0.23132 D80 2.24992 -0.00146 0.00000 -0.02785 -0.02789 2.22203 D81 -1.83593 -0.00074 0.00000 -0.02000 -0.01996 -1.85589 D82 0.20838 -0.00133 0.00000 -0.02415 -0.02412 0.18426 Item Value Threshold Converged? Maximum Force 0.007919 0.000450 NO RMS Force 0.001684 0.000300 NO Maximum Displacement 0.196377 0.001800 NO RMS Displacement 0.047079 0.001200 NO Predicted change in Energy=-6.198852D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.729977 0.097343 0.069000 2 6 0 -0.700494 -0.517591 0.791126 3 6 0 -0.991392 2.203595 0.957436 4 6 0 -1.832649 1.505401 0.128627 5 1 0 -2.354803 -0.467875 -0.610779 6 1 0 -0.620033 -1.612789 0.761329 7 1 0 -0.919509 3.285703 0.911571 8 1 0 -2.504807 2.020665 -0.554952 9 6 0 -0.347346 0.053037 2.151078 10 1 0 0.668582 -0.269442 2.450492 11 1 0 -1.039882 -0.402698 2.889091 12 6 0 -0.466932 1.587551 2.219159 13 1 0 0.504361 2.044557 2.491821 14 1 0 -1.171849 1.855272 3.036631 15 6 0 0.844372 -0.121599 -0.306328 16 6 0 1.003198 1.265381 -0.416535 17 6 0 2.652810 0.517397 0.982638 18 1 0 0.613204 -0.805879 -1.114525 19 1 0 0.723024 1.961054 -1.176176 20 1 0 3.718907 0.434461 0.741860 21 1 0 2.406182 0.604804 2.051128 22 8 0 1.960611 -0.624902 0.429224 23 8 0 2.115039 1.689482 0.299698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399803 0.000000 3 C 2.402316 2.741739 0.000000 4 C 1.413055 2.411054 1.371901 0.000000 5 H 1.082579 2.168997 3.384515 2.170987 0.000000 6 H 2.153102 1.098554 3.839421 3.404976 2.490570 7 H 3.395942 3.811498 1.085462 2.148558 4.297321 8 H 2.165374 3.392671 2.147372 1.088381 2.493682 9 C 2.499736 1.516509 2.542533 2.899275 3.453851 10 H 3.399871 2.165511 3.331763 3.846724 4.307158 11 H 2.946046 2.128342 3.244442 3.448113 3.739299 12 C 2.905028 2.554496 1.498837 2.498451 3.974592 13 H 3.828051 3.302823 2.148699 3.367045 4.910525 14 H 3.494089 3.300750 2.115880 3.002592 4.483302 15 C 2.610763 1.935931 3.220816 3.162714 3.232231 16 C 3.011695 2.745907 2.597389 2.897730 3.783923 17 C 4.496666 3.514615 4.015483 4.671706 5.346580 18 H 2.776156 2.332470 3.990575 3.587429 3.029368 19 H 3.322814 3.469922 2.747790 2.905442 3.961361 20 H 5.500612 4.521055 5.036192 5.687069 6.287591 21 H 4.614560 3.535366 3.910986 4.740758 5.559080 22 O 3.777809 2.687744 4.122344 4.360891 4.441740 23 O 4.168007 3.611080 3.216651 3.955679 5.046053 6 7 8 9 10 6 H 0.000000 7 H 4.909937 0.000000 8 H 4.299647 2.502835 0.000000 9 C 2.186490 3.509113 3.981055 0.000000 10 H 2.513639 4.186808 4.934337 1.107137 0.000000 11 H 2.483539 4.186809 4.458714 1.109938 1.768890 12 C 3.520069 2.190509 3.469325 1.540671 2.188911 13 H 4.199410 2.462729 4.282346 2.192638 2.320188 14 H 4.184370 2.574041 3.834528 2.170728 2.871438 15 C 2.346917 4.025452 3.983480 2.736702 2.766373 16 C 3.508006 3.089072 3.591060 3.144263 3.269174 17 C 3.911287 4.519959 5.587934 3.252971 2.590535 18 H 2.385540 4.816152 4.245523 3.510635 3.605575 19 H 4.281364 2.968383 3.287608 3.982065 4.258027 20 H 4.797709 5.447319 6.552281 4.320393 3.566425 21 H 3.967276 4.421089 5.737084 2.810046 1.985712 22 O 2.783152 4.880633 5.282763 2.958217 2.425122 23 O 4.312623 3.482929 4.709893 3.488395 3.248929 11 12 13 14 15 11 H 0.000000 12 C 2.176734 0.000000 13 H 2.920884 1.107524 0.000000 14 H 2.266630 1.112135 1.772661 0.000000 15 C 3.720233 3.319458 3.554923 4.375905 0.000000 16 C 4.228928 3.035121 3.051964 4.123488 1.400388 17 C 4.256420 3.522357 3.037381 4.542776 2.310887 18 H 4.350194 4.243660 4.598104 5.244067 1.083909 19 H 5.022107 3.617153 3.675457 4.620549 2.260266 20 H 5.287486 4.586205 3.998509 5.586069 3.109800 21 H 3.686814 3.041186 2.425701 3.916273 2.919677 22 O 3.886293 3.740559 3.674368 4.770968 1.428404 23 O 4.586469 3.218896 2.743312 4.280411 2.293879 16 17 18 19 20 16 C 0.000000 17 C 2.288752 0.000000 18 H 2.220227 3.210785 0.000000 19 H 1.067479 3.235537 2.769798 0.000000 20 H 3.067146 1.096091 3.824919 3.871003 0.000000 21 H 2.914462 1.100062 3.902070 3.884318 1.861839 22 O 2.281473 1.445771 2.057040 3.285741 2.076439 23 O 1.388900 1.459242 3.237648 2.046867 2.083981 21 22 23 21 H 0.000000 22 O 2.083575 0.000000 23 O 2.080576 2.323144 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.827655 1.112451 -0.471658 2 6 0 0.782383 1.276072 0.444901 3 6 0 1.517784 -1.262446 -0.284653 4 6 0 2.158765 -0.201473 -0.872525 5 1 0 2.290506 1.963981 -0.953989 6 1 0 0.525742 2.292781 0.772405 7 1 0 1.615764 -2.270811 -0.674302 8 1 0 2.840316 -0.348425 -1.708268 9 6 0 0.648657 0.256640 1.559655 10 1 0 -0.374621 0.281422 1.981604 11 1 0 1.323088 0.576790 2.381002 12 6 0 1.017344 -1.174865 1.125455 13 1 0 0.159994 -1.861048 1.269371 14 1 0 1.826603 -1.552275 1.788407 15 6 0 -0.771817 0.970127 -0.668063 16 6 0 -0.716418 -0.318332 -1.213856 17 6 0 -2.331657 -0.352998 0.407313 18 1 0 -0.726518 1.901863 -1.220038 19 1 0 -0.398250 -0.680510 -2.166278 20 1 0 -3.414600 -0.392583 0.242745 21 1 0 -1.979135 -0.722818 1.381530 22 8 0 -1.883344 1.009788 0.228192 23 8 0 -1.677289 -1.137216 -0.634893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8901677 1.0403622 0.9812397 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 380.2980587607 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999305 0.035125 0.005416 0.011226 Ang= 4.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.209118032444E-03 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002217696 -0.005105113 0.002132378 2 6 -0.013078811 -0.004896840 0.003777296 3 6 -0.008586452 -0.000385140 0.001525554 4 6 0.003608984 0.005012156 -0.001022518 5 1 0.001203168 0.000257002 -0.001372845 6 1 0.001934596 0.000334809 -0.001441324 7 1 0.002603806 0.000073052 -0.002404202 8 1 0.001620112 -0.000185119 -0.001338416 9 6 0.002597647 0.001672901 -0.001313656 10 1 -0.000106942 -0.000418165 0.000465393 11 1 0.000060603 -0.000123215 0.000111245 12 6 0.004413525 -0.001015660 -0.001477484 13 1 0.000601685 -0.000584159 -0.000405229 14 1 0.000621770 0.000960437 0.000412221 15 6 0.005750950 0.005374888 -0.005549027 16 6 0.006656631 -0.003597648 -0.006877228 17 6 0.001161224 0.000679978 0.001515399 18 1 -0.002745902 -0.001839350 0.002640439 19 1 -0.007706208 0.003878825 0.005503313 20 1 -0.000195599 -0.000091501 -0.000979399 21 1 0.000488839 -0.000174199 0.000286139 22 8 -0.001729348 -0.001055641 0.002392338 23 8 -0.001391974 0.001227701 0.003419611 ------------------------------------------------------------------- Cartesian Forces: Max 0.013078811 RMS 0.003348513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004953428 RMS 0.001313438 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07306 0.00127 0.00171 0.00230 0.00394 Eigenvalues --- 0.00980 0.01192 0.01437 0.01560 0.01982 Eigenvalues --- 0.02021 0.02403 0.02563 0.02758 0.02799 Eigenvalues --- 0.02966 0.03026 0.03091 0.03532 0.03559 Eigenvalues --- 0.03864 0.04094 0.04403 0.04878 0.05713 Eigenvalues --- 0.05943 0.06053 0.06386 0.06424 0.06648 Eigenvalues --- 0.06957 0.08488 0.08690 0.09047 0.09381 Eigenvalues --- 0.09446 0.09718 0.11838 0.13696 0.15167 Eigenvalues --- 0.22424 0.22756 0.22824 0.23663 0.24165 Eigenvalues --- 0.25130 0.25233 0.25753 0.25828 0.25841 Eigenvalues --- 0.26365 0.26856 0.27726 0.28255 0.28832 Eigenvalues --- 0.29129 0.30778 0.31223 0.32014 0.33260 Eigenvalues --- 0.37710 0.47137 0.64719 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D32 D63 1 0.61509 0.56489 0.14747 0.13807 0.12685 D5 D31 D35 D76 A38 1 -0.12262 0.12114 -0.11412 -0.11118 -0.11087 RFO step: Lambda0=5.978566322D-04 Lambda=-9.90072980D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.03745245 RMS(Int)= 0.00481423 Iteration 2 RMS(Cart)= 0.00792393 RMS(Int)= 0.00027871 Iteration 3 RMS(Cart)= 0.00001189 RMS(Int)= 0.00027857 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64524 -0.00291 0.00000 -0.01654 -0.01637 2.62888 R2 2.67029 0.00495 0.00000 0.00172 0.00200 2.67229 R3 2.04578 0.00003 0.00000 0.00116 0.00116 2.04694 R4 2.07597 -0.00015 0.00000 -0.00561 -0.00561 2.07036 R5 2.86579 0.00043 0.00000 -0.00446 -0.00408 2.86170 R6 3.65838 0.00373 0.00000 0.07472 0.07474 3.73312 R7 2.59252 -0.00174 0.00000 -0.00602 -0.00593 2.58659 R8 2.05123 0.00035 0.00000 0.00144 0.00144 2.05267 R9 2.83239 0.00131 0.00000 0.00627 0.00591 2.83831 R10 4.90835 -0.00477 0.00000 -0.26421 -0.26441 4.64394 R11 2.05674 -0.00025 0.00000 -0.00075 -0.00075 2.05599 R12 2.09219 0.00015 0.00000 0.00077 0.00077 2.09295 R13 2.09748 0.00009 0.00000 -0.00031 -0.00031 2.09717 R14 2.91145 0.00056 0.00000 0.00058 0.00062 2.91207 R15 2.09292 0.00019 0.00000 0.00091 0.00091 2.09383 R16 2.10163 0.00014 0.00000 -0.00134 -0.00134 2.10029 R17 2.64635 -0.00039 0.00000 -0.01357 -0.01379 2.63256 R18 2.04829 -0.00022 0.00000 -0.00640 -0.00640 2.04189 R19 2.69929 0.00091 0.00000 -0.00540 -0.00535 2.69394 R20 2.01724 0.00063 0.00000 0.00114 0.00114 2.01839 R21 2.62464 0.00160 0.00000 0.01056 0.01058 2.63522 R22 2.07131 0.00003 0.00000 0.00061 0.00061 2.07192 R23 2.07882 0.00015 0.00000 -0.00096 -0.00096 2.07786 R24 2.73211 0.00115 0.00000 0.00353 0.00344 2.73555 R25 2.75757 0.00058 0.00000 -0.00232 -0.00239 2.75518 A1 2.05943 -0.00026 0.00000 -0.00195 -0.00158 2.05785 A2 2.11653 0.00007 0.00000 0.00299 0.00269 2.11922 A3 2.09997 0.00009 0.00000 -0.00327 -0.00351 2.09646 A4 2.06898 0.00007 0.00000 0.01340 0.01308 2.08206 A5 2.05848 0.00161 0.00000 0.01414 0.01302 2.07151 A6 1.77683 -0.00150 0.00000 -0.02652 -0.02661 1.75022 A7 1.96318 0.00027 0.00000 0.01027 0.00968 1.97286 A8 1.70127 0.00054 0.00000 0.01048 0.01067 1.71193 A9 1.81890 -0.00211 0.00000 -0.04222 -0.04194 1.77697 A10 2.12050 -0.00007 0.00000 0.00082 0.00117 2.12167 A11 2.11058 0.00080 0.00000 0.00364 0.00318 2.11376 A12 1.53828 -0.00039 0.00000 0.02782 0.02798 1.56626 A13 2.00660 0.00026 0.00000 -0.00228 -0.00225 2.00436 A14 1.86178 -0.00164 0.00000 -0.04204 -0.04215 1.81963 A15 1.59893 -0.00096 0.00000 0.00693 0.00677 1.60570 A16 2.08066 -0.00009 0.00000 -0.00160 -0.00129 2.07938 A17 2.08302 -0.00002 0.00000 -0.00024 -0.00042 2.08260 A18 2.11437 0.00008 0.00000 0.00100 0.00085 2.11523 A19 1.92475 0.00009 0.00000 -0.00277 -0.00306 1.92169 A20 1.87180 -0.00009 0.00000 0.00463 0.00443 1.87623 A21 1.97831 0.00004 0.00000 -0.00448 -0.00370 1.97461 A22 1.84744 -0.00020 0.00000 -0.00106 -0.00094 1.84650 A23 1.92771 0.00003 0.00000 -0.00020 -0.00045 1.92726 A24 1.90831 0.00011 0.00000 0.00436 0.00413 1.91244 A25 1.98159 0.00023 0.00000 -0.00265 -0.00268 1.97891 A26 1.92252 -0.00010 0.00000 -0.00436 -0.00434 1.91818 A27 1.87343 0.00002 0.00000 0.00415 0.00413 1.87756 A28 1.93242 0.00006 0.00000 -0.00132 -0.00130 1.93112 A29 1.89805 -0.00016 0.00000 0.00424 0.00422 1.90227 A30 1.84999 -0.00006 0.00000 0.00050 0.00050 1.85049 A31 1.91528 -0.00042 0.00000 -0.01286 -0.01278 1.90249 A32 1.69448 -0.00202 0.00000 -0.03702 -0.03635 1.65812 A33 1.83342 -0.00033 0.00000 -0.01029 -0.01030 1.82312 A34 2.20281 0.00180 0.00000 0.03595 0.03518 2.23799 A35 1.87641 0.00028 0.00000 0.00980 0.00956 1.88596 A36 1.90517 0.00011 0.00000 0.00155 0.00044 1.90561 A37 1.80188 0.00133 0.00000 0.03710 0.03670 1.83858 A38 1.51024 -0.00398 0.00000 -0.05247 -0.05247 1.45777 A39 1.80457 -0.00106 0.00000 -0.01206 -0.01182 1.79275 A40 2.30729 0.00148 0.00000 0.01228 0.01260 2.31989 A41 1.93118 -0.00020 0.00000 -0.00329 -0.00320 1.92798 A42 1.95852 0.00040 0.00000 0.00281 0.00208 1.96060 A43 2.02354 0.00022 0.00000 0.00017 0.00016 2.02371 A44 1.89843 0.00005 0.00000 -0.00159 -0.00154 1.89690 A45 1.89274 0.00010 0.00000 -0.00046 -0.00045 1.89229 A46 1.90417 -0.00015 0.00000 -0.00214 -0.00211 1.90207 A47 1.88403 0.00015 0.00000 0.00283 0.00291 1.88694 A48 1.85358 -0.00042 0.00000 0.00138 0.00117 1.85475 A49 1.86801 0.00022 0.00000 -0.00055 -0.00059 1.86742 A50 1.86617 0.00035 0.00000 0.00027 0.00016 1.86633 D1 3.12833 0.00130 0.00000 0.05318 0.05325 -3.10160 D2 0.66083 -0.00181 0.00000 -0.00863 -0.00881 0.65201 D3 -1.31587 0.00103 0.00000 0.05414 0.05397 -1.26189 D4 -0.14210 0.00041 0.00000 0.03329 0.03333 -0.10877 D5 -2.60960 -0.00270 0.00000 -0.02853 -0.02873 -2.63834 D6 1.69689 0.00014 0.00000 0.03424 0.03405 1.73094 D7 -0.08053 -0.00019 0.00000 0.00713 0.00691 -0.07362 D8 2.95371 -0.00047 0.00000 -0.00150 -0.00160 2.95211 D9 -3.09456 0.00069 0.00000 0.02635 0.02609 -3.06847 D10 -0.06032 0.00041 0.00000 0.01771 0.01758 -0.04274 D11 -2.79691 0.00150 0.00000 0.01384 0.01392 -2.78299 D12 1.48248 0.00174 0.00000 0.01397 0.01417 1.49665 D13 -0.62543 0.00164 0.00000 0.00809 0.00825 -0.61719 D14 0.97998 -0.00131 0.00000 -0.04544 -0.04561 0.93437 D15 -1.02381 -0.00106 0.00000 -0.04531 -0.04536 -1.06917 D16 -3.13173 -0.00117 0.00000 -0.05119 -0.05128 3.10017 D17 -0.84359 -0.00098 0.00000 -0.04040 -0.04046 -0.88405 D18 -2.84738 -0.00074 0.00000 -0.04027 -0.04021 -2.88759 D19 1.32789 -0.00084 0.00000 -0.04615 -0.04614 1.28175 D20 1.04632 0.00023 0.00000 -0.00832 -0.00787 1.03845 D21 -1.26826 -0.00046 0.00000 -0.02181 -0.02159 -1.28985 D22 3.05879 0.00019 0.00000 -0.00835 -0.00796 3.05083 D23 -3.11949 0.00006 0.00000 0.00184 0.00183 -3.11766 D24 0.84911 -0.00063 0.00000 -0.01165 -0.01189 0.83722 D25 -1.10702 0.00001 0.00000 0.00181 0.00173 -1.10528 D26 -1.10299 -0.00003 0.00000 0.00513 0.00452 -1.09847 D27 2.86561 -0.00072 0.00000 -0.00836 -0.00921 2.85641 D28 0.90949 -0.00007 0.00000 0.00510 0.00442 0.91390 D29 2.95867 -0.00100 0.00000 -0.00714 -0.00702 2.95164 D30 -0.07359 -0.00071 0.00000 0.00174 0.00173 -0.07185 D31 -0.51850 0.00257 0.00000 0.00023 0.00021 -0.51829 D32 2.73243 0.00286 0.00000 0.00911 0.00896 2.74140 D33 1.06561 0.00120 0.00000 0.02488 0.02492 1.09054 D34 -1.96664 0.00149 0.00000 0.03376 0.03368 -1.93296 D35 0.49721 -0.00228 0.00000 -0.00102 -0.00100 0.49621 D36 2.67562 -0.00211 0.00000 -0.00817 -0.00808 2.66754 D37 -1.60100 -0.00223 0.00000 -0.00755 -0.00747 -1.60847 D38 -2.95931 0.00100 0.00000 0.00637 0.00632 -2.95299 D39 -0.78090 0.00117 0.00000 -0.00078 -0.00077 -0.78167 D40 1.22566 0.00105 0.00000 -0.00015 -0.00015 1.22551 D41 -1.05253 -0.00126 0.00000 -0.03766 -0.03783 -1.09036 D42 1.12588 -0.00110 0.00000 -0.04481 -0.04492 1.08097 D43 3.13245 -0.00121 0.00000 -0.04418 -0.04430 3.08815 D44 -1.00859 -0.00039 0.00000 0.00643 0.00645 -1.00214 D45 1.30593 0.00027 0.00000 0.01028 0.00984 1.31578 D46 -3.02213 -0.00027 0.00000 0.00061 0.00071 -3.02142 D47 3.13822 0.00007 0.00000 0.00265 0.00287 3.14109 D48 -0.83044 0.00073 0.00000 0.00649 0.00627 -0.82418 D49 1.12467 0.00019 0.00000 -0.00317 -0.00286 1.12182 D50 1.10148 0.00043 0.00000 0.01030 0.01033 1.11181 D51 -2.86719 0.00109 0.00000 0.01415 0.01373 -2.85346 D52 -0.91207 0.00054 0.00000 0.00448 0.00460 -0.90747 D53 0.06425 -0.00006 0.00000 -0.00565 -0.00558 0.05867 D54 -2.10882 -0.00014 0.00000 0.00319 0.00320 -2.10562 D55 2.14847 0.00000 0.00000 0.00084 0.00085 2.14932 D56 2.23412 0.00011 0.00000 -0.01281 -0.01269 2.22143 D57 0.06105 0.00003 0.00000 -0.00397 -0.00391 0.05714 D58 -1.96485 0.00016 0.00000 -0.00632 -0.00626 -1.97111 D59 -2.02291 -0.00005 0.00000 -0.01165 -0.01166 -2.03457 D60 2.08720 -0.00013 0.00000 -0.00281 -0.00288 2.08432 D61 0.06130 0.00001 0.00000 -0.00516 -0.00523 0.05607 D62 -0.01476 0.00002 0.00000 -0.00115 -0.00145 -0.01621 D63 -1.71533 0.00380 0.00000 0.03266 0.03274 -1.68259 D64 1.90612 -0.00061 0.00000 0.00194 0.00182 1.90794 D65 1.99516 -0.00196 0.00000 -0.04056 -0.04133 1.95384 D66 0.29460 0.00181 0.00000 -0.00675 -0.00714 0.28746 D67 -2.36714 -0.00260 0.00000 -0.03747 -0.03806 -2.40520 D68 -1.99970 0.00047 0.00000 0.01220 0.01205 -1.98766 D69 2.58291 0.00424 0.00000 0.04601 0.04624 2.62915 D70 -0.07882 -0.00016 0.00000 0.01529 0.01531 -0.06351 D71 -1.84570 0.00007 0.00000 -0.01249 -0.01245 -1.85815 D72 0.19355 -0.00045 0.00000 -0.02775 -0.02777 0.16578 D73 2.63602 0.00242 0.00000 0.03265 0.03209 2.66811 D74 1.85184 0.00162 0.00000 0.03802 0.03773 1.88957 D75 -0.06729 0.00070 0.00000 0.00297 0.00303 -0.06426 D76 -2.83049 -0.00313 0.00000 -0.02446 -0.02461 -2.85510 D77 -2.26527 0.00103 0.00000 0.03060 0.03060 -2.23467 D78 1.79530 0.00082 0.00000 0.03298 0.03291 1.82820 D79 -0.23132 0.00095 0.00000 0.03000 0.02993 -0.20139 D80 2.22203 -0.00114 0.00000 -0.02180 -0.02186 2.20018 D81 -1.85589 -0.00071 0.00000 -0.02005 -0.02004 -1.87593 D82 0.18426 -0.00103 0.00000 -0.02044 -0.02045 0.16381 Item Value Threshold Converged? Maximum Force 0.004953 0.000450 NO RMS Force 0.001313 0.000300 NO Maximum Displacement 0.173450 0.001800 NO RMS Displacement 0.044617 0.001200 NO Predicted change in Energy=-3.864342D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.743234 0.078769 0.073113 2 6 0 -0.738389 -0.547621 0.803317 3 6 0 -0.938046 2.176099 0.916393 4 6 0 -1.803770 1.491177 0.107126 5 1 0 -2.373601 -0.475961 -0.611155 6 1 0 -0.647041 -1.638646 0.762945 7 1 0 -0.827723 3.254497 0.847321 8 1 0 -2.458729 2.013314 -0.587218 9 6 0 -0.348590 0.030342 2.147663 10 1 0 0.663809 -0.317045 2.432308 11 1 0 -1.038192 -0.394642 2.906240 12 6 0 -0.420515 1.569105 2.189038 13 1 0 0.569717 1.999949 2.437021 14 1 0 -1.103503 1.877330 3.009887 15 6 0 0.834947 -0.095913 -0.302622 16 6 0 0.954374 1.290057 -0.376987 17 6 0 2.625887 0.548763 1.005466 18 1 0 0.595221 -0.789838 -1.095419 19 1 0 0.639802 2.009382 -1.101155 20 1 0 3.689495 0.489789 0.745891 21 1 0 2.395056 0.605678 2.079011 22 8 0 1.945806 -0.596076 0.437703 23 8 0 2.057837 1.724416 0.356725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391141 0.000000 3 C 2.399633 2.733367 0.000000 4 C 1.414113 2.403417 1.368762 0.000000 5 H 1.083195 2.163281 3.380480 2.170314 0.000000 6 H 2.151051 1.095587 3.828904 3.400575 2.494193 7 H 3.394526 3.803422 1.086225 2.147058 4.293391 8 H 2.165741 3.384013 2.144720 1.087986 2.490845 9 C 2.500227 1.514349 2.543178 2.900927 3.459493 10 H 3.393571 2.161698 3.328619 3.842536 4.302765 11 H 2.957670 2.129688 3.252419 3.460847 3.763243 12 C 2.906514 2.549862 1.501967 2.500765 3.979689 13 H 3.824753 3.297005 2.148648 3.364625 4.907609 14 H 3.502672 3.298885 2.121168 3.010898 4.501452 15 C 2.611265 1.975481 3.129143 3.106376 3.245675 16 C 2.991136 2.763263 2.457469 2.807520 3.774794 17 C 4.492147 3.544188 3.918899 4.617035 5.353354 18 H 2.754690 2.332891 3.898086 3.521974 3.024390 19 H 3.284057 3.473425 2.566690 2.774801 3.936702 20 H 5.489636 4.548150 4.928168 5.620210 6.287717 21 H 4.628899 3.574349 3.863608 4.722561 5.580952 22 O 3.767938 2.709414 4.028734 4.304094 4.446551 23 O 4.151714 3.630492 3.081000 3.876688 5.041438 6 7 8 9 10 6 H 0.000000 7 H 4.897205 0.000000 8 H 4.294412 2.501723 0.000000 9 C 2.189073 3.509364 3.983019 0.000000 10 H 2.500346 4.182435 4.929337 1.107544 0.000000 11 H 2.508836 4.195195 4.474420 1.109775 1.768457 12 C 3.517773 2.192389 3.472642 1.540998 2.189178 13 H 4.185977 2.460463 4.279917 2.192343 2.318908 14 H 4.197522 2.578630 3.846335 2.173634 2.876156 15 C 2.389926 3.913066 3.921497 2.724078 2.749187 16 C 3.527219 2.921271 3.495221 3.107806 3.249514 17 C 3.944063 4.390151 5.525837 3.228140 2.575898 18 H 2.391068 4.706980 4.176427 3.475782 3.559929 19 H 4.294059 2.738704 3.140867 3.930437 4.230626 20 H 4.830742 5.297090 6.472942 4.299092 3.556650 21 H 4.002921 4.349668 5.713970 2.804161 1.993352 22 O 2.813466 4.763105 5.221045 2.929270 2.387431 23 O 4.334924 3.302770 4.623188 3.445031 3.227836 11 12 13 14 15 11 H 0.000000 12 C 2.179956 0.000000 13 H 2.922260 1.108008 0.000000 14 H 2.275273 1.111426 1.772816 0.000000 15 C 3.727557 3.249129 3.459570 4.315552 0.000000 16 C 4.193818 2.924495 2.927549 4.006327 1.393092 17 C 4.234197 3.423814 2.895362 4.437470 2.309582 18 H 4.340218 4.169411 4.501299 5.181986 1.080522 19 H 4.965301 3.484751 3.538883 4.467350 2.260089 20 H 5.272604 4.487736 3.856620 5.479396 3.096913 21 H 3.670441 2.977875 2.324656 3.837127 2.932294 22 O 3.877950 3.654403 3.553905 4.693842 1.425571 23 O 4.536059 3.086053 2.572558 4.129979 2.289934 16 17 18 19 20 16 C 0.000000 17 C 2.292302 0.000000 18 H 2.229597 3.213903 0.000000 19 H 1.068084 3.242806 2.799581 0.000000 20 H 3.063033 1.096412 3.821309 3.875741 0.000000 21 H 2.928458 1.099556 3.906901 3.894196 1.861777 22 O 2.281262 1.447591 2.052337 3.295776 2.077145 23 O 1.394500 1.457980 3.251068 2.053641 2.082801 21 22 23 21 H 0.000000 22 O 2.083250 0.000000 23 O 2.081241 2.324605 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878834 1.027265 -0.517400 2 6 0 0.847134 1.314047 0.370645 3 6 0 1.409646 -1.302461 -0.185017 4 6 0 2.126475 -0.329858 -0.828219 5 1 0 2.387587 1.811717 -1.064315 6 1 0 0.610861 2.359347 0.598317 7 1 0 1.438000 -2.338507 -0.510119 8 1 0 2.800491 -0.574695 -1.646430 9 6 0 0.619999 0.385749 1.545347 10 1 0 -0.409868 0.508395 1.933915 11 1 0 1.293033 0.713444 2.364642 12 6 0 0.895969 -1.092953 1.210744 13 1 0 -0.011921 -1.706594 1.374634 14 1 0 1.662662 -1.485710 1.913020 15 6 0 -0.718104 0.916826 -0.767234 16 6 0 -0.658654 -0.414928 -1.171713 17 6 0 -2.325012 -0.266507 0.395409 18 1 0 -0.620822 1.805083 -1.374740 19 1 0 -0.297336 -0.890735 -2.057072 20 1 0 -3.401061 -0.299975 0.187759 21 1 0 -2.023206 -0.541682 1.416298 22 8 0 -1.837484 1.064789 0.103023 23 8 0 -1.648283 -1.162685 -0.534433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8957593 1.0721522 1.0040922 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 382.0915239796 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998963 0.042086 0.009012 0.014858 Ang= 5.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.310375629556E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-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 -0.001582300 -0.002226865 -0.000722641 2 6 -0.009611715 -0.005675216 0.006850278 3 6 -0.003342649 0.001971640 0.005346290 4 6 -0.001971474 0.001640537 -0.003121302 5 1 0.000782159 0.000122276 -0.001138402 6 1 0.001799912 -0.000172087 -0.001312232 7 1 0.001965369 0.000037792 -0.001820259 8 1 0.001112665 -0.000234173 -0.001293791 9 6 0.001553546 0.001482021 -0.000280248 10 1 -0.000212554 -0.000531703 0.000826443 11 1 -0.000097074 0.000084380 0.000000010 12 6 0.002576251 -0.000654959 -0.001054057 13 1 0.000448817 -0.000360647 -0.000196597 14 1 0.000493365 0.000712253 0.000192517 15 6 0.006568816 0.000196489 -0.005810168 16 6 0.006376946 0.001934484 -0.006410498 17 6 0.001430802 0.000414877 0.000705817 18 1 -0.002476076 -0.001411393 0.001302828 19 1 -0.004726373 0.002477674 0.003751190 20 1 -0.000195548 -0.000026657 -0.000842642 21 1 0.000570602 -0.000157162 0.000337892 22 8 -0.000572434 -0.000472232 0.002178215 23 8 -0.000891052 0.000848674 0.002511355 ------------------------------------------------------------------- Cartesian Forces: Max 0.009611715 RMS 0.002701160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006791444 RMS 0.001122029 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07119 0.00135 0.00151 0.00276 0.00544 Eigenvalues --- 0.00980 0.01190 0.01438 0.01591 0.01988 Eigenvalues --- 0.02023 0.02406 0.02626 0.02750 0.02778 Eigenvalues --- 0.02964 0.03034 0.03089 0.03534 0.03562 Eigenvalues --- 0.03845 0.04086 0.04416 0.04874 0.05729 Eigenvalues --- 0.05953 0.06052 0.06395 0.06427 0.06710 Eigenvalues --- 0.07155 0.08501 0.08681 0.09038 0.09381 Eigenvalues --- 0.09431 0.09694 0.11802 0.13689 0.15269 Eigenvalues --- 0.22425 0.22809 0.22864 0.23659 0.24154 Eigenvalues --- 0.25130 0.25249 0.25756 0.25829 0.25841 Eigenvalues --- 0.26372 0.26856 0.27784 0.28239 0.28893 Eigenvalues --- 0.29130 0.30784 0.31225 0.32115 0.33242 Eigenvalues --- 0.37932 0.47181 0.64775 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D32 D63 1 -0.64075 -0.48717 -0.16327 -0.14064 -0.13637 D5 A38 D31 D76 D35 1 0.13319 0.12566 -0.12193 0.11816 0.11502 RFO step: Lambda0=8.963576241D-04 Lambda=-5.09976075D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.542 Iteration 1 RMS(Cart)= 0.04293664 RMS(Int)= 0.00521649 Iteration 2 RMS(Cart)= 0.00861671 RMS(Int)= 0.00026959 Iteration 3 RMS(Cart)= 0.00001514 RMS(Int)= 0.00026938 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62888 0.00218 0.00000 0.01189 0.01209 2.64097 R2 2.67229 0.00341 0.00000 -0.00765 -0.00734 2.66495 R3 2.04694 0.00020 0.00000 0.00045 0.00045 2.04739 R4 2.07036 0.00037 0.00000 -0.00423 -0.00423 2.06613 R5 2.86170 0.00140 0.00000 -0.00222 -0.00218 2.85952 R6 3.73312 0.00679 0.00000 0.06520 0.06508 3.79819 R7 2.58659 0.00406 0.00000 0.02690 0.02701 2.61360 R8 2.05267 0.00035 0.00000 0.00072 0.00072 2.05338 R9 2.83831 0.00082 0.00000 -0.00313 -0.00282 2.83549 R10 4.64394 -0.00051 0.00000 -0.26896 -0.26929 4.37465 R11 2.05599 0.00004 0.00000 -0.00244 -0.00244 2.05356 R12 2.09295 0.00018 0.00000 0.00049 0.00049 2.09344 R13 2.09717 0.00003 0.00000 -0.00021 -0.00021 2.09696 R14 2.91207 0.00082 0.00000 -0.00074 -0.00029 2.91178 R15 2.09383 0.00022 0.00000 0.00149 0.00149 2.09532 R16 2.10029 0.00004 0.00000 -0.00087 -0.00087 2.09942 R17 2.63256 0.00369 0.00000 0.01960 0.01904 2.65161 R18 2.04189 0.00050 0.00000 -0.00359 -0.00359 2.03830 R19 2.69394 0.00146 0.00000 -0.00605 -0.00601 2.68793 R20 2.01839 0.00052 0.00000 0.00059 0.00059 2.01897 R21 2.63522 0.00139 0.00000 0.00751 0.00761 2.64283 R22 2.07192 0.00001 0.00000 0.00151 0.00151 2.07343 R23 2.07786 0.00020 0.00000 -0.00102 -0.00102 2.07684 R24 2.73555 0.00110 0.00000 0.00188 0.00169 2.73724 R25 2.75518 0.00071 0.00000 -0.00374 -0.00389 2.75130 A1 2.05785 -0.00040 0.00000 -0.00510 -0.00455 2.05330 A2 2.11922 0.00023 0.00000 -0.00135 -0.00169 2.11753 A3 2.09646 0.00011 0.00000 0.00452 0.00422 2.10068 A4 2.08206 -0.00008 0.00000 0.00597 0.00580 2.08786 A5 2.07151 0.00092 0.00000 0.00533 0.00437 2.07588 A6 1.75022 -0.00119 0.00000 -0.03588 -0.03544 1.71479 A7 1.97286 0.00032 0.00000 0.01183 0.01198 1.98484 A8 1.71193 0.00022 0.00000 0.01061 0.01037 1.72231 A9 1.77697 -0.00101 0.00000 -0.01293 -0.01300 1.76397 A10 2.12167 -0.00018 0.00000 -0.01092 -0.01052 2.11115 A11 2.11376 0.00041 0.00000 0.00279 0.00159 2.11536 A12 1.56626 0.00009 0.00000 0.03299 0.03290 1.59917 A13 2.00436 0.00029 0.00000 0.00423 0.00488 2.00924 A14 1.81963 -0.00186 0.00000 -0.05617 -0.05647 1.76316 A15 1.60570 0.00011 0.00000 0.03519 0.03539 1.64109 A16 2.07938 -0.00060 0.00000 -0.01048 -0.01009 2.06929 A17 2.08260 0.00011 0.00000 0.00928 0.00898 2.09158 A18 2.11523 0.00046 0.00000 -0.00107 -0.00136 2.11387 A19 1.92169 0.00017 0.00000 -0.00053 -0.00061 1.92108 A20 1.87623 -0.00022 0.00000 0.00354 0.00346 1.87969 A21 1.97461 0.00030 0.00000 -0.00365 -0.00342 1.97119 A22 1.84650 -0.00019 0.00000 -0.00249 -0.00245 1.84404 A23 1.92726 -0.00026 0.00000 0.00072 0.00077 1.92804 A24 1.91244 0.00016 0.00000 0.00260 0.00240 1.91484 A25 1.97891 0.00061 0.00000 -0.00554 -0.00507 1.97384 A26 1.91818 -0.00015 0.00000 0.00053 0.00034 1.91852 A27 1.87756 -0.00022 0.00000 0.00257 0.00245 1.88001 A28 1.93112 -0.00010 0.00000 -0.00178 -0.00177 1.92936 A29 1.90227 -0.00018 0.00000 0.00594 0.00564 1.90791 A30 1.85049 0.00000 0.00000 -0.00122 -0.00115 1.84934 A31 1.90249 -0.00056 0.00000 -0.00264 -0.00300 1.89950 A32 1.65812 -0.00158 0.00000 -0.04102 -0.04060 1.61752 A33 1.82312 0.00080 0.00000 0.00488 0.00518 1.82830 A34 2.23799 0.00156 0.00000 0.02036 0.02005 2.25804 A35 1.88596 -0.00069 0.00000 0.00286 0.00264 1.88860 A36 1.90561 0.00031 0.00000 0.00751 0.00708 1.91269 A37 1.83858 0.00042 0.00000 0.01733 0.01673 1.85531 A38 1.45777 -0.00255 0.00000 -0.02424 -0.02387 1.43390 A39 1.79275 0.00008 0.00000 0.01106 0.01125 1.80400 A40 2.31989 0.00143 0.00000 0.00279 0.00291 2.32280 A41 1.92798 -0.00055 0.00000 -0.00830 -0.00833 1.91965 A42 1.96060 0.00007 0.00000 0.00489 0.00487 1.96548 A43 2.02371 0.00011 0.00000 -0.00110 -0.00110 2.02260 A44 1.89690 0.00001 0.00000 -0.00375 -0.00358 1.89331 A45 1.89229 -0.00004 0.00000 -0.00285 -0.00265 1.88964 A46 1.90207 -0.00021 0.00000 -0.00067 -0.00064 1.90143 A47 1.88694 0.00008 0.00000 0.00469 0.00472 1.89166 A48 1.85475 0.00004 0.00000 0.00424 0.00375 1.85850 A49 1.86742 0.00070 0.00000 0.00609 0.00570 1.87312 A50 1.86633 0.00071 0.00000 0.00638 0.00610 1.87243 D1 -3.10160 0.00090 0.00000 0.04935 0.04911 -3.05249 D2 0.65201 -0.00125 0.00000 0.00475 0.00454 0.65655 D3 -1.26189 0.00038 0.00000 0.04142 0.04105 -1.22085 D4 -0.10877 0.00038 0.00000 0.03489 0.03486 -0.07391 D5 -2.63834 -0.00176 0.00000 -0.00971 -0.00972 -2.64805 D6 1.73094 -0.00013 0.00000 0.02696 0.02679 1.75773 D7 -0.07362 0.00011 0.00000 0.02100 0.02099 -0.05263 D8 2.95211 -0.00018 0.00000 -0.00092 -0.00087 2.95125 D9 -3.06847 0.00060 0.00000 0.03577 0.03562 -3.03286 D10 -0.04274 0.00032 0.00000 0.01385 0.01376 -0.02898 D11 -2.78299 0.00072 0.00000 -0.01856 -0.01863 -2.80162 D12 1.49665 0.00097 0.00000 -0.01728 -0.01731 1.47934 D13 -0.61719 0.00073 0.00000 -0.02069 -0.02057 -0.63776 D14 0.93437 -0.00115 0.00000 -0.05871 -0.05881 0.87556 D15 -1.06917 -0.00089 0.00000 -0.05743 -0.05749 -1.12666 D16 3.10017 -0.00113 0.00000 -0.06085 -0.06075 3.03942 D17 -0.88405 -0.00100 0.00000 -0.06821 -0.06795 -0.95200 D18 -2.88759 -0.00075 0.00000 -0.06693 -0.06663 -2.95422 D19 1.28175 -0.00099 0.00000 -0.07034 -0.06988 1.21187 D20 1.03845 0.00069 0.00000 -0.00146 -0.00099 1.03747 D21 -1.28985 0.00003 0.00000 -0.00081 -0.00079 -1.29064 D22 3.05083 0.00004 0.00000 0.00310 0.00330 3.05412 D23 -3.11766 0.00034 0.00000 -0.00201 -0.00170 -3.11936 D24 0.83722 -0.00032 0.00000 -0.00136 -0.00150 0.83572 D25 -1.10528 -0.00031 0.00000 0.00255 0.00258 -1.10270 D26 -1.09847 0.00048 0.00000 0.01031 0.01059 -1.08788 D27 2.85641 -0.00018 0.00000 0.01095 0.01078 2.86719 D28 0.91390 -0.00017 0.00000 0.01487 0.01487 0.92877 D29 2.95164 -0.00066 0.00000 -0.01764 -0.01757 2.93407 D30 -0.07185 -0.00034 0.00000 0.00402 0.00388 -0.06797 D31 -0.51829 0.00134 0.00000 -0.03118 -0.03115 -0.54944 D32 2.74140 0.00165 0.00000 -0.00953 -0.00970 2.73170 D33 1.09054 0.00152 0.00000 0.02989 0.03032 1.12085 D34 -1.93296 0.00184 0.00000 0.05154 0.05177 -1.88119 D35 0.49621 -0.00112 0.00000 0.01586 0.01572 0.51193 D36 2.66754 -0.00093 0.00000 0.00986 0.00996 2.67750 D37 -1.60847 -0.00113 0.00000 0.01009 0.01012 -1.59834 D38 -2.95299 0.00066 0.00000 0.00048 0.00017 -2.95283 D39 -0.78167 0.00085 0.00000 -0.00553 -0.00559 -0.78726 D40 1.22551 0.00065 0.00000 -0.00530 -0.00543 1.22009 D41 -1.09036 -0.00131 0.00000 -0.04407 -0.04447 -1.13483 D42 1.08097 -0.00112 0.00000 -0.05008 -0.05023 1.03074 D43 3.08815 -0.00132 0.00000 -0.04985 -0.05007 3.03808 D44 -1.00214 -0.00069 0.00000 -0.00548 -0.00593 -1.00808 D45 1.31578 0.00016 0.00000 -0.00737 -0.00781 1.30796 D46 -3.02142 -0.00028 0.00000 -0.00751 -0.00806 -3.02948 D47 3.14109 -0.00024 0.00000 0.00489 0.00481 -3.13729 D48 -0.82418 0.00061 0.00000 0.00301 0.00293 -0.82125 D49 1.12182 0.00017 0.00000 0.00286 0.00268 1.12449 D50 1.11181 -0.00027 0.00000 -0.00088 -0.00044 1.11137 D51 -2.85346 0.00058 0.00000 -0.00276 -0.00232 -2.85578 D52 -0.90747 0.00014 0.00000 -0.00290 -0.00257 -0.91004 D53 0.05867 0.00002 0.00000 0.00822 0.00823 0.06690 D54 -2.10562 -0.00016 0.00000 0.01304 0.01289 -2.09273 D55 2.14932 0.00000 0.00000 0.01204 0.01196 2.16128 D56 2.22143 0.00026 0.00000 0.00538 0.00551 2.22694 D57 0.05714 0.00009 0.00000 0.01020 0.01017 0.06731 D58 -1.97111 0.00025 0.00000 0.00920 0.00925 -1.96187 D59 -2.03457 -0.00002 0.00000 0.00431 0.00440 -2.03017 D60 2.08432 -0.00019 0.00000 0.00913 0.00906 2.09338 D61 0.05607 -0.00003 0.00000 0.00813 0.00813 0.06421 D62 -0.01621 0.00011 0.00000 0.00158 0.00172 -0.01449 D63 -1.68259 0.00279 0.00000 0.01817 0.01837 -1.66422 D64 1.90794 0.00018 0.00000 0.01938 0.01941 1.92735 D65 1.95384 -0.00165 0.00000 -0.04640 -0.04661 1.90723 D66 0.28746 0.00103 0.00000 -0.02981 -0.02996 0.25750 D67 -2.40520 -0.00159 0.00000 -0.02860 -0.02892 -2.43412 D68 -1.98766 -0.00019 0.00000 -0.00428 -0.00419 -1.99184 D69 2.62915 0.00249 0.00000 0.01232 0.01246 2.64161 D70 -0.06351 -0.00012 0.00000 0.01353 0.01350 -0.05001 D71 -1.85815 0.00005 0.00000 -0.04083 -0.04052 -1.89867 D72 0.16578 -0.00051 0.00000 -0.04019 -0.04022 0.12555 D73 2.66811 0.00138 0.00000 0.00021 0.00012 2.66823 D74 1.88957 0.00103 0.00000 0.04038 0.03985 1.92942 D75 -0.06426 0.00073 0.00000 0.01847 0.01857 -0.04569 D76 -2.85510 -0.00173 0.00000 0.01918 0.01910 -2.83600 D77 -2.23467 0.00088 0.00000 0.05320 0.05334 -2.18134 D78 1.82820 0.00088 0.00000 0.05763 0.05761 1.88582 D79 -0.20139 0.00087 0.00000 0.05024 0.05043 -0.15097 D80 2.20018 -0.00099 0.00000 -0.04611 -0.04621 2.15397 D81 -1.87593 -0.00081 0.00000 -0.04625 -0.04622 -1.92215 D82 0.16381 -0.00100 0.00000 -0.04254 -0.04267 0.12114 Item Value Threshold Converged? Maximum Force 0.006791 0.000450 NO RMS Force 0.001122 0.000300 NO Maximum Displacement 0.189827 0.001800 NO RMS Displacement 0.047245 0.001200 NO Predicted change in Energy=-2.063086D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.755311 0.061046 0.067476 2 6 0 -0.771000 -0.577593 0.826679 3 6 0 -0.876747 2.140487 0.886403 4 6 0 -1.779509 1.471010 0.080384 5 1 0 -2.378455 -0.491010 -0.625888 6 1 0 -0.668985 -1.664930 0.774655 7 1 0 -0.727271 3.212250 0.787957 8 1 0 -2.406211 2.007532 -0.626931 9 6 0 -0.388064 0.006245 2.169157 10 1 0 0.604221 -0.375357 2.480567 11 1 0 -1.106710 -0.378873 2.921876 12 6 0 -0.400343 1.547007 2.179558 13 1 0 0.605037 1.942461 2.429068 14 1 0 -1.077397 1.903658 2.984943 15 6 0 0.825023 -0.069652 -0.284391 16 6 0 0.915198 1.329720 -0.334522 17 6 0 2.640518 0.584944 0.989844 18 1 0 0.566645 -0.767131 -1.065540 19 1 0 0.576472 2.058118 -1.038914 20 1 0 3.687970 0.542512 0.665942 21 1 0 2.475071 0.618252 2.075826 22 8 0 1.944071 -0.561380 0.443020 23 8 0 2.026395 1.763611 0.395446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397540 0.000000 3 C 2.401373 2.720792 0.000000 4 C 1.410230 2.402253 1.383057 0.000000 5 H 1.083434 2.168262 3.386286 2.169581 0.000000 6 H 2.158518 1.093350 3.812722 3.398440 2.502378 7 H 3.392056 3.790293 1.086604 2.154015 4.294124 8 H 2.166721 3.386705 2.155717 1.086696 2.498697 9 C 2.507874 1.513194 2.537570 2.905965 3.467160 10 H 3.403065 2.160435 3.326274 3.853845 4.308108 11 H 2.960036 2.131207 3.247031 3.456704 3.770483 12 C 2.916317 2.545897 1.500476 2.512848 3.992113 13 H 3.832504 3.288131 2.148189 3.380036 4.914852 14 H 3.516589 3.302816 2.121372 3.019372 4.523858 15 C 2.607492 2.009918 3.025144 3.047997 3.249067 16 C 2.983748 2.798123 2.314966 2.730119 3.774666 17 C 4.522006 3.607848 3.847281 4.598790 5.381297 18 H 2.713131 2.325018 3.787836 3.439019 2.990510 19 H 3.263373 3.499013 2.413602 2.673606 3.924314 20 H 5.497207 4.600314 4.841361 5.576586 6.287966 21 H 4.715939 3.677960 3.868670 4.776027 5.664489 22 O 3.770129 2.742092 3.931118 4.257600 4.453285 23 O 4.160239 3.673230 2.968385 3.830115 5.052638 6 7 8 9 10 6 H 0.000000 7 H 4.877546 0.000000 8 H 4.297601 2.504414 0.000000 9 C 2.194625 3.507313 3.987002 0.000000 10 H 2.488813 4.184343 4.939374 1.107802 0.000000 11 H 2.540887 4.194490 4.469638 1.109664 1.766933 12 C 3.516029 2.194645 3.480226 1.540846 2.189804 13 H 4.168152 2.465898 4.290802 2.191515 2.318391 14 H 4.217463 2.581036 3.849957 2.177353 2.876829 15 C 2.428693 3.785555 3.856541 2.738109 2.790556 16 C 3.564805 2.738901 3.402454 3.117449 3.305862 17 C 4.007623 4.276154 5.487002 3.301208 2.700173 18 H 2.391472 4.576586 4.090111 3.460180 3.567881 19 H 4.324498 2.523732 3.011426 3.928389 4.278939 20 H 4.885456 5.161080 6.399755 4.377361 3.693894 21 H 4.097689 4.317687 5.749949 2.929301 2.156653 22 O 2.855848 4.636306 5.164210 2.956451 2.445690 23 O 4.377644 3.136127 4.555519 3.473327 3.308398 11 12 13 14 15 11 H 0.000000 12 C 2.181514 0.000000 13 H 2.926009 1.108797 0.000000 14 H 2.283590 1.110967 1.772312 0.000000 15 C 3.755976 3.191576 3.385241 4.266345 0.000000 16 C 4.196609 2.845779 2.847645 3.913909 1.403170 17 C 4.324743 3.404089 2.838556 4.420669 2.312616 18 H 4.341699 4.101337 4.422177 5.122734 1.078624 19 H 4.945694 3.402053 3.470028 4.353225 2.271231 20 H 5.378396 4.473740 3.817453 5.471674 3.078042 21 H 3.813032 3.023467 2.318477 3.885716 2.960826 22 O 3.935137 3.599603 3.465057 4.654789 1.422389 23 O 4.559543 3.019774 2.487542 4.044581 2.294848 16 17 18 19 20 16 C 0.000000 17 C 2.298993 0.000000 18 H 2.247813 3.217710 0.000000 19 H 1.068395 3.247521 2.825392 0.000000 20 H 3.051048 1.097210 3.802088 3.858112 0.000000 21 H 2.957899 1.099017 3.928047 3.921671 1.861353 22 O 2.288976 1.448486 2.053141 3.305787 2.075923 23 O 1.398526 1.455924 3.266498 2.060680 2.079684 21 22 23 21 H 0.000000 22 O 2.083158 0.000000 23 O 2.082507 2.326935 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.928315 0.916889 -0.606552 2 6 0 0.928028 1.339246 0.273310 3 6 0 1.283552 -1.335196 -0.078362 4 6 0 2.081366 -0.470783 -0.805775 5 1 0 2.464171 1.622085 -1.230561 6 1 0 0.725045 2.407422 0.388260 7 1 0 1.227655 -2.390552 -0.330964 8 1 0 2.719180 -0.834941 -1.606705 9 6 0 0.665546 0.531476 1.525654 10 1 0 -0.341041 0.765287 1.924828 11 1 0 1.381887 0.870762 2.302245 12 6 0 0.818527 -0.985764 1.304779 13 1 0 -0.133356 -1.509233 1.526879 14 1 0 1.563584 -1.388491 2.023770 15 6 0 -0.667244 0.845976 -0.845422 16 6 0 -0.631984 -0.533198 -1.101392 17 6 0 -2.351512 -0.160797 0.378441 18 1 0 -0.511712 1.671676 -1.521780 19 1 0 -0.262999 -1.114688 -1.918208 20 1 0 -3.412980 -0.173642 0.100970 21 1 0 -2.131125 -0.335840 1.440810 22 8 0 -1.789720 1.115231 -0.014314 23 8 0 -1.662264 -1.174848 -0.406640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8946088 1.0851833 1.0135907 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 382.6729159088 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998659 0.048530 0.001874 0.017956 Ang= 5.94 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) = -0.468589276471E-02 A.U. after 16 cycles NFock= 15 Conv=0.81D-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 -0.000917999 0.002641165 0.000339667 2 6 -0.002543464 -0.001179245 0.001391963 3 6 -0.001340914 -0.001007017 -0.002137445 4 6 -0.000095085 -0.001952478 0.000915188 5 1 0.000430006 0.000044512 -0.000392085 6 1 0.001124037 -0.000034538 -0.000725127 7 1 0.000903313 0.000198318 -0.000712379 8 1 0.000507761 -0.000196084 -0.000387913 9 6 0.001256420 0.000237157 -0.000419024 10 1 -0.000052772 -0.000222874 -0.000005249 11 1 -0.000230253 0.000222930 0.000004403 12 6 0.000905337 -0.000858936 0.000704780 13 1 0.000174562 -0.000125045 -0.000123149 14 1 0.000419206 0.000217793 0.000455497 15 6 0.000535674 0.001165070 -0.000683325 16 6 0.000238398 -0.000476410 -0.001239857 17 6 0.000257114 -0.000352156 0.000894528 18 1 -0.000414762 -0.000284237 -0.000178916 19 1 -0.000386635 0.001047049 0.000489971 20 1 -0.000129911 0.000019501 -0.000487884 21 1 0.000336392 0.000027751 -0.000122751 22 8 -0.000477465 0.000003907 0.001486468 23 8 -0.000498959 0.000863867 0.000932639 ------------------------------------------------------------------- Cartesian Forces: Max 0.002641165 RMS 0.000847873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001723973 RMS 0.000418181 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07328 0.00136 0.00178 0.00333 0.00684 Eigenvalues --- 0.00987 0.01207 0.01524 0.01597 0.01991 Eigenvalues --- 0.02172 0.02441 0.02652 0.02757 0.02964 Eigenvalues --- 0.03009 0.03036 0.03095 0.03532 0.03558 Eigenvalues --- 0.03844 0.04097 0.04421 0.04893 0.05729 Eigenvalues --- 0.05956 0.06053 0.06403 0.06440 0.06720 Eigenvalues --- 0.07143 0.08522 0.08682 0.09034 0.09384 Eigenvalues --- 0.09405 0.09663 0.11794 0.13706 0.15352 Eigenvalues --- 0.22429 0.22784 0.22904 0.23690 0.24134 Eigenvalues --- 0.25129 0.25255 0.25755 0.25830 0.25841 Eigenvalues --- 0.26377 0.26858 0.27795 0.28201 0.28879 Eigenvalues --- 0.29148 0.30785 0.31231 0.32137 0.33203 Eigenvalues --- 0.37950 0.47179 0.64968 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D32 D63 1 -0.61174 -0.54193 -0.15919 -0.13973 -0.13370 D5 D31 D76 A38 D35 1 0.12828 -0.12758 0.12240 0.12061 0.11673 RFO step: Lambda0=4.521904153D-07 Lambda=-1.63255461D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05854176 RMS(Int)= 0.00137234 Iteration 2 RMS(Cart)= 0.00164495 RMS(Int)= 0.00051010 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00051009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64097 0.00066 0.00000 0.00074 0.00045 2.64142 R2 2.66495 -0.00172 0.00000 -0.01058 -0.01006 2.65489 R3 2.04739 -0.00002 0.00000 0.00096 0.00096 2.04835 R4 2.06613 0.00017 0.00000 -0.00627 -0.00627 2.05986 R5 2.85952 -0.00024 0.00000 -0.00429 -0.00361 2.85591 R6 3.79819 0.00031 0.00000 0.11793 0.11748 3.91568 R7 2.61360 -0.00024 0.00000 -0.00156 -0.00078 2.61282 R8 2.05338 0.00038 0.00000 0.00283 0.00283 2.05622 R9 2.83549 0.00145 0.00000 0.01073 0.01011 2.84560 R10 4.37465 -0.00168 0.00000 -0.18666 -0.18659 4.18806 R11 2.05356 -0.00014 0.00000 -0.00033 -0.00033 2.05323 R12 2.09344 0.00003 0.00000 0.00003 0.00003 2.09347 R13 2.09696 0.00007 0.00000 0.00054 0.00054 2.09750 R14 2.91178 -0.00053 0.00000 0.00151 0.00163 2.91341 R15 2.09532 0.00009 0.00000 0.00162 0.00162 2.09694 R16 2.09942 0.00014 0.00000 -0.00215 -0.00215 2.09727 R17 2.65161 -0.00057 0.00000 -0.01012 -0.01068 2.64092 R18 2.03830 0.00041 0.00000 -0.00227 -0.00227 2.03603 R19 2.68793 0.00051 0.00000 -0.00545 -0.00553 2.68239 R20 2.01897 0.00051 0.00000 0.00349 0.00349 2.02246 R21 2.64283 0.00048 0.00000 0.01334 0.01348 2.65631 R22 2.07343 0.00002 0.00000 0.00258 0.00258 2.07601 R23 2.07684 -0.00017 0.00000 -0.00352 -0.00352 2.07332 R24 2.73724 0.00034 0.00000 0.00093 0.00079 2.73804 R25 2.75130 0.00066 0.00000 -0.00232 -0.00232 2.74898 A1 2.05330 0.00000 0.00000 -0.00184 -0.00226 2.05104 A2 2.11753 -0.00003 0.00000 -0.00316 -0.00311 2.11442 A3 2.10068 -0.00004 0.00000 0.00203 0.00223 2.10292 A4 2.08786 0.00017 0.00000 0.01652 0.01664 2.10449 A5 2.07588 0.00039 0.00000 0.00386 0.00316 2.07904 A6 1.71479 0.00015 0.00000 0.01288 0.01196 1.72675 A7 1.98484 -0.00010 0.00000 0.01505 0.01324 1.99807 A8 1.72231 -0.00002 0.00000 -0.01624 -0.01620 1.70610 A9 1.76397 -0.00101 0.00000 -0.06390 -0.06292 1.70105 A10 2.11115 0.00013 0.00000 0.00921 0.01046 2.12160 A11 2.11536 0.00007 0.00000 0.00357 0.00327 2.11863 A12 1.59917 0.00082 0.00000 0.08010 0.08102 1.68018 A13 2.00924 -0.00003 0.00000 -0.01286 -0.01389 1.99535 A14 1.76316 -0.00075 0.00000 -0.06094 -0.06189 1.70127 A15 1.64109 -0.00062 0.00000 -0.02252 -0.02369 1.61740 A16 2.06929 0.00023 0.00000 -0.00403 -0.00347 2.06582 A17 2.09158 -0.00021 0.00000 0.00317 0.00269 2.09427 A18 2.11387 -0.00006 0.00000 -0.00271 -0.00311 2.11076 A19 1.92108 -0.00009 0.00000 -0.00419 -0.00424 1.91684 A20 1.87969 0.00009 0.00000 0.00594 0.00544 1.88514 A21 1.97119 -0.00007 0.00000 -0.00572 -0.00486 1.96634 A22 1.84404 0.00003 0.00000 0.00424 0.00438 1.84842 A23 1.92804 0.00016 0.00000 0.00356 0.00311 1.93115 A24 1.91484 -0.00011 0.00000 -0.00311 -0.00320 1.91165 A25 1.97384 -0.00029 0.00000 -0.00667 -0.00724 1.96660 A26 1.91852 -0.00002 0.00000 -0.00658 -0.00666 1.91186 A27 1.88001 0.00038 0.00000 0.01043 0.01084 1.89085 A28 1.92936 0.00017 0.00000 -0.00011 0.00019 1.92954 A29 1.90791 -0.00007 0.00000 0.00619 0.00616 1.91407 A30 1.84934 -0.00016 0.00000 -0.00260 -0.00266 1.84668 A31 1.89950 0.00037 0.00000 0.00633 0.00583 1.90533 A32 1.61752 -0.00013 0.00000 -0.01593 -0.01513 1.60239 A33 1.82830 -0.00064 0.00000 -0.04865 -0.04888 1.77942 A34 2.25804 -0.00024 0.00000 0.01719 0.01660 2.27464 A35 1.88860 0.00007 0.00000 0.01201 0.01205 1.90065 A36 1.91269 0.00038 0.00000 0.00609 0.00512 1.91781 A37 1.85531 -0.00030 0.00000 0.00227 0.00117 1.85648 A38 1.43390 0.00003 0.00000 0.02705 0.02644 1.46034 A39 1.80400 -0.00046 0.00000 -0.03120 -0.03017 1.77384 A40 2.32280 0.00015 0.00000 0.02254 0.02268 2.34548 A41 1.91965 0.00031 0.00000 -0.00732 -0.00783 1.91182 A42 1.96548 -0.00019 0.00000 -0.01674 -0.01632 1.94915 A43 2.02260 0.00009 0.00000 -0.00008 -0.00009 2.02251 A44 1.89331 -0.00009 0.00000 -0.00438 -0.00410 1.88922 A45 1.88964 -0.00015 0.00000 -0.00425 -0.00402 1.88561 A46 1.90143 0.00013 0.00000 0.00187 0.00201 1.90344 A47 1.89166 0.00007 0.00000 0.00417 0.00438 1.89604 A48 1.85850 -0.00006 0.00000 0.00297 0.00199 1.86049 A49 1.87312 -0.00004 0.00000 0.00162 0.00023 1.87336 A50 1.87243 -0.00025 0.00000 0.00409 0.00323 1.87566 D1 -3.05249 0.00062 0.00000 0.07347 0.07318 -2.97931 D2 0.65655 -0.00024 0.00000 0.00060 0.00037 0.65693 D3 -1.22085 0.00074 0.00000 0.06723 0.06658 -1.15427 D4 -0.07391 0.00018 0.00000 0.05311 0.05296 -0.02095 D5 -2.64805 -0.00069 0.00000 -0.01976 -0.01984 -2.66790 D6 1.75773 0.00030 0.00000 0.04687 0.04636 1.80409 D7 -0.05263 0.00017 0.00000 0.02554 0.02509 -0.02753 D8 2.95125 -0.00023 0.00000 -0.00352 -0.00368 2.94756 D9 -3.03286 0.00060 0.00000 0.04620 0.04569 -2.98716 D10 -0.02898 0.00021 0.00000 0.01714 0.01691 -0.01207 D11 -2.80162 0.00029 0.00000 -0.02447 -0.02444 -2.82606 D12 1.47934 0.00026 0.00000 -0.03058 -0.03040 1.44894 D13 -0.63776 0.00038 0.00000 -0.02715 -0.02706 -0.66482 D14 0.87556 -0.00059 0.00000 -0.09397 -0.09430 0.78126 D15 -1.12666 -0.00063 0.00000 -0.10007 -0.10026 -1.22693 D16 3.03942 -0.00051 0.00000 -0.09664 -0.09692 2.94250 D17 -0.95200 -0.00003 0.00000 -0.04796 -0.04822 -1.00022 D18 -2.95422 -0.00006 0.00000 -0.05407 -0.05419 -3.00841 D19 1.21187 0.00006 0.00000 -0.05064 -0.05085 1.16102 D20 1.03747 -0.00040 0.00000 -0.02349 -0.02411 1.01336 D21 -1.29064 -0.00021 0.00000 -0.03709 -0.03724 -1.32789 D22 3.05412 -0.00047 0.00000 -0.03130 -0.03200 3.02212 D23 -3.11936 -0.00019 0.00000 -0.00704 -0.00790 -3.12725 D24 0.83572 0.00000 0.00000 -0.02065 -0.02103 0.81468 D25 -1.10270 -0.00027 0.00000 -0.01486 -0.01579 -1.11849 D26 -1.08788 -0.00057 0.00000 -0.01306 -0.01340 -1.10128 D27 2.86719 -0.00038 0.00000 -0.02667 -0.02653 2.84066 D28 0.92877 -0.00064 0.00000 -0.02088 -0.02129 0.90749 D29 2.93407 -0.00036 0.00000 -0.01879 -0.01818 2.91590 D30 -0.06797 0.00006 0.00000 0.01017 0.01041 -0.05756 D31 -0.54944 0.00022 0.00000 -0.02149 -0.02137 -0.57081 D32 2.73170 0.00063 0.00000 0.00748 0.00722 2.73892 D33 1.12085 -0.00001 0.00000 0.00140 0.00135 1.12220 D34 -1.88119 0.00041 0.00000 0.03036 0.02994 -1.85126 D35 0.51193 -0.00022 0.00000 -0.00738 -0.00743 0.50450 D36 2.67750 -0.00023 0.00000 -0.01736 -0.01734 2.66016 D37 -1.59834 -0.00021 0.00000 -0.01814 -0.01806 -1.61641 D38 -2.95283 0.00035 0.00000 -0.00605 -0.00615 -2.95898 D39 -0.78726 0.00035 0.00000 -0.01603 -0.01606 -0.80332 D40 1.22009 0.00036 0.00000 -0.01681 -0.01679 1.20330 D41 -1.13483 -0.00081 0.00000 -0.08810 -0.08859 -1.22342 D42 1.03074 -0.00082 0.00000 -0.09808 -0.09850 0.93224 D43 3.03808 -0.00080 0.00000 -0.09886 -0.09923 2.93886 D44 -1.00808 0.00033 0.00000 0.01829 0.01756 -0.99052 D45 1.30796 0.00047 0.00000 0.04936 0.04902 1.35698 D46 -3.02948 0.00031 0.00000 0.03927 0.03873 -2.99076 D47 -3.13729 0.00011 0.00000 -0.00156 -0.00095 -3.13823 D48 -0.82125 0.00026 0.00000 0.02951 0.03052 -0.79073 D49 1.12449 0.00009 0.00000 0.01942 0.02022 1.14471 D50 1.11137 0.00044 0.00000 0.02816 0.02712 1.13848 D51 -2.85578 0.00058 0.00000 0.05923 0.05858 -2.79720 D52 -0.91004 0.00042 0.00000 0.04914 0.04828 -0.86176 D53 0.06690 -0.00009 0.00000 0.02846 0.02807 0.09497 D54 -2.09273 0.00002 0.00000 0.04208 0.04188 -2.05085 D55 2.16128 0.00016 0.00000 0.04164 0.04135 2.20263 D56 2.22694 -0.00014 0.00000 0.02149 0.02133 2.24827 D57 0.06731 -0.00003 0.00000 0.03511 0.03515 0.10245 D58 -1.96187 0.00010 0.00000 0.03466 0.03462 -1.92725 D59 -2.03017 -0.00008 0.00000 0.02686 0.02657 -2.00360 D60 2.09338 0.00003 0.00000 0.04048 0.04039 2.13377 D61 0.06421 0.00017 0.00000 0.04004 0.03986 0.10407 D62 -0.01449 -0.00005 0.00000 0.00347 0.00231 -0.01217 D63 -1.66422 0.00014 0.00000 -0.04534 -0.04582 -1.71004 D64 1.92735 -0.00059 0.00000 -0.03483 -0.03533 1.89201 D65 1.90723 -0.00002 0.00000 -0.00196 -0.00283 1.90440 D66 0.25750 0.00017 0.00000 -0.05077 -0.05096 0.20653 D67 -2.43412 -0.00056 0.00000 -0.04026 -0.04047 -2.47460 D68 -1.99184 0.00047 0.00000 0.05108 0.05048 -1.94136 D69 2.64161 0.00067 0.00000 0.00227 0.00235 2.64396 D70 -0.05001 -0.00007 0.00000 0.01278 0.01283 -0.03717 D71 -1.89867 -0.00022 0.00000 -0.04738 -0.04686 -1.94552 D72 0.12555 -0.00008 0.00000 -0.05872 -0.05888 0.06667 D73 2.66823 0.00005 0.00000 -0.01229 -0.01249 2.65574 D74 1.92942 -0.00026 0.00000 0.02211 0.02193 1.95135 D75 -0.04569 0.00019 0.00000 0.03806 0.03821 -0.00748 D76 -2.83600 -0.00045 0.00000 0.03576 0.03568 -2.80032 D77 -2.18134 0.00046 0.00000 0.08677 0.08689 -2.09445 D78 1.88582 0.00032 0.00000 0.08860 0.08844 1.97426 D79 -0.15097 0.00020 0.00000 0.08119 0.08121 -0.06976 D80 2.15397 -0.00046 0.00000 -0.07884 -0.07905 2.07492 D81 -1.92215 -0.00040 0.00000 -0.07901 -0.07895 -2.00110 D82 0.12114 -0.00024 0.00000 -0.07317 -0.07332 0.04781 Item Value Threshold Converged? Maximum Force 0.001724 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.265142 0.001800 NO RMS Displacement 0.058710 0.001200 NO Predicted change in Energy=-1.018350D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.814368 0.043017 0.086573 2 6 0 -0.821206 -0.607015 0.824731 3 6 0 -0.846073 2.100661 0.834588 4 6 0 -1.807146 1.447905 0.084958 5 1 0 -2.455084 -0.504430 -0.595126 6 1 0 -0.685157 -1.685363 0.742120 7 1 0 -0.656081 3.165280 0.714344 8 1 0 -2.438649 1.993505 -0.610780 9 6 0 -0.385221 -0.020293 2.147473 10 1 0 0.596316 -0.442230 2.440414 11 1 0 -1.104007 -0.354139 2.924571 12 6 0 -0.329690 1.520244 2.124540 13 1 0 0.706329 1.875450 2.302921 14 1 0 -0.937090 1.928378 2.958932 15 6 0 0.832287 -0.030977 -0.283276 16 6 0 0.899291 1.364552 -0.315850 17 6 0 2.601006 0.622302 1.052649 18 1 0 0.597858 -0.736178 -1.063385 19 1 0 0.600109 2.112151 -1.020833 20 1 0 3.641585 0.589805 0.701920 21 1 0 2.462810 0.642062 2.140884 22 8 0 1.902662 -0.524330 0.507782 23 8 0 1.970139 1.802569 0.482460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397780 0.000000 3 C 2.393956 2.707808 0.000000 4 C 1.404907 2.396254 1.382642 0.000000 5 H 1.083941 2.167043 3.379276 2.166553 0.000000 6 H 2.166138 1.090032 3.790570 3.392357 2.513060 7 H 3.388842 3.777520 1.088103 2.161124 4.291608 8 H 2.163430 3.382235 2.153340 1.086521 2.498038 9 C 2.508740 1.511281 2.536631 2.903694 3.469952 10 H 3.404031 2.155680 3.335484 3.859716 4.304581 11 H 2.952386 2.133835 3.234286 3.435865 3.773098 12 C 2.922290 2.540929 1.505826 2.519525 4.001648 13 H 3.824124 3.268186 2.148644 3.379306 4.904797 14 H 3.546076 3.316091 2.133261 3.040984 4.566639 15 C 2.673396 2.072086 2.934348 3.047834 3.335899 16 C 3.045053 2.854490 2.216227 2.737224 3.850056 17 C 4.556797 3.643447 3.757053 4.588011 5.435875 18 H 2.783591 2.365462 3.706062 3.445714 3.097326 19 H 3.367100 3.580518 2.352480 2.731094 4.044989 20 H 5.517703 4.622117 4.737019 5.550283 6.328432 21 H 4.782604 3.751962 3.844818 4.807155 5.743333 22 O 3.783597 2.743492 3.814829 4.222696 4.495192 23 O 4.192284 3.703357 2.853752 3.814666 5.105491 6 7 8 9 10 6 H 0.000000 7 H 4.850809 0.000000 8 H 4.294082 2.511286 0.000000 9 C 2.199417 3.503583 3.984960 0.000000 10 H 2.464093 4.190697 4.945058 1.107818 0.000000 11 H 2.590499 4.179958 4.448754 1.109950 1.770104 12 C 3.509039 2.191193 3.486210 1.541708 2.192844 13 H 4.129373 2.458332 4.288878 2.193054 2.324359 14 H 4.246981 2.578191 3.873211 2.181821 2.870536 15 C 2.468009 3.664225 3.860675 2.718636 2.764652 16 C 3.596076 2.592895 3.409459 3.104147 3.309569 17 C 4.027482 4.146059 5.481361 3.244861 2.660433 18 H 2.409757 4.466996 4.108088 3.433445 3.516108 19 H 4.379615 2.387035 3.068595 3.944154 4.301756 20 H 4.888630 5.010305 6.376739 4.321691 3.655286 21 H 4.157300 4.257831 5.781207 2.924045 2.179268 22 O 2.846000 4.494780 5.141756 2.859554 2.334169 23 O 4.391320 2.967791 4.546322 3.412157 3.280259 11 12 13 14 15 11 H 0.000000 12 C 2.180121 0.000000 13 H 2.938508 1.109651 0.000000 14 H 2.288870 1.109828 1.770305 0.000000 15 C 3.760845 3.090964 3.215392 4.181110 0.000000 16 C 4.179406 2.736812 2.675109 3.796629 1.397516 17 C 4.264347 3.247188 2.592945 4.225858 2.310808 18 H 4.352711 4.014306 4.261969 5.063098 1.077421 19 H 4.955079 3.332905 3.333864 4.270279 2.278353 20 H 5.324645 4.319790 3.582152 5.277323 3.041074 21 H 3.785336 2.927376 2.152377 3.726008 2.998022 22 O 3.861333 3.431848 3.226868 4.481975 1.419461 23 O 4.479472 2.839956 2.217342 3.821089 2.289749 16 17 18 19 20 16 C 0.000000 17 C 2.306417 0.000000 18 H 2.250053 3.214914 0.000000 19 H 1.070241 3.243850 2.848647 0.000000 20 H 3.025931 1.098576 3.760161 3.812609 0.000000 21 H 3.000354 1.097153 3.955368 3.953134 1.860875 22 O 2.291941 1.448906 2.053280 3.314262 2.074329 23 O 1.405657 1.454696 3.273840 2.057356 2.076701 21 22 23 21 H 0.000000 22 O 2.083569 0.000000 23 O 2.083235 2.328015 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 2.039524 0.780160 -0.603644 2 6 0 1.019878 1.349921 0.164133 3 6 0 1.169166 -1.351439 0.051935 4 6 0 2.096859 -0.622075 -0.668560 5 1 0 2.652254 1.386628 -1.260674 6 1 0 0.834162 2.423484 0.130349 7 1 0 1.027915 -2.417192 -0.115958 8 1 0 2.750566 -1.106181 -1.388861 9 6 0 0.615490 0.684862 1.459563 10 1 0 -0.383469 1.047556 1.772284 11 1 0 1.320626 1.016169 2.250137 12 6 0 0.630733 -0.854007 1.367291 13 1 0 -0.387302 -1.264202 1.530606 14 1 0 1.258876 -1.270847 2.181784 15 6 0 -0.608890 0.748765 -0.966915 16 6 0 -0.611801 -0.645491 -1.062271 17 6 0 -2.341497 -0.044672 0.340130 18 1 0 -0.409575 1.498377 -1.714705 19 1 0 -0.280810 -1.346063 -1.800551 20 1 0 -3.383571 -0.044386 -0.007650 21 1 0 -2.199105 -0.106963 1.426218 22 8 0 -1.698301 1.156238 -0.153268 23 8 0 -1.658866 -1.167805 -0.283351 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9248131 1.1091985 1.0269211 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 384.3553514160 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998243 0.052601 0.017124 0.021219 Ang= 6.79 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) = -0.434729413047E-02 A.U. after 17 cycles NFock= 16 Conv=0.26D-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 0.004603557 -0.003407285 0.000500966 2 6 -0.002555912 0.001640082 0.000140724 3 6 0.004388894 0.002025300 0.003553113 4 6 -0.001351868 0.000681327 -0.001972348 5 1 -0.000067495 -0.000044095 -0.000128174 6 1 -0.000273474 -0.000300439 -0.000343721 7 1 -0.001646410 0.000668305 -0.000250313 8 1 -0.000341206 -0.000077792 -0.000030682 9 6 -0.001185212 0.000442613 0.000685350 10 1 -0.000206816 -0.000194092 0.000776133 11 1 -0.000034525 -0.000114523 -0.000275789 12 6 -0.003142204 -0.000809364 0.001480041 13 1 -0.000571563 0.000780388 0.001622478 14 1 -0.000018698 -0.000147078 -0.000169764 15 6 -0.000052881 -0.003564820 -0.003175958 16 6 -0.001312171 0.002070341 0.000026517 17 6 0.002283896 -0.000249855 -0.001260052 18 1 -0.001639488 0.000166206 0.000575962 19 1 0.000481787 -0.000828169 -0.001475708 20 1 0.000012332 0.000020940 0.000079474 21 1 0.000065534 -0.000028480 0.000392021 22 8 0.000553192 0.000143883 -0.000195041 23 8 0.002010730 0.001126608 -0.000555231 ------------------------------------------------------------------- Cartesian Forces: Max 0.004603557 RMS 0.001500068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004936810 RMS 0.001267978 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07319 -0.00353 0.00137 0.00254 0.00721 Eigenvalues --- 0.01000 0.01203 0.01537 0.01670 0.02056 Eigenvalues --- 0.02173 0.02441 0.02723 0.02829 0.02963 Eigenvalues --- 0.03027 0.03083 0.03274 0.03526 0.03758 Eigenvalues --- 0.03991 0.04293 0.04475 0.05438 0.05741 Eigenvalues --- 0.05985 0.06058 0.06405 0.06437 0.06774 Eigenvalues --- 0.07310 0.08565 0.08684 0.09019 0.09372 Eigenvalues --- 0.09385 0.09618 0.11737 0.13693 0.15659 Eigenvalues --- 0.22425 0.22737 0.22906 0.23764 0.24119 Eigenvalues --- 0.25129 0.25256 0.25752 0.25830 0.25841 Eigenvalues --- 0.26370 0.26860 0.27799 0.28122 0.28776 Eigenvalues --- 0.29202 0.30796 0.31245 0.32130 0.33103 Eigenvalues --- 0.37930 0.47211 0.64992 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D32 D63 1 -0.61864 -0.53031 -0.16073 -0.14031 -0.13053 D5 D31 A38 D76 D35 1 0.13006 -0.12607 0.11864 0.11804 0.11693 RFO step: Lambda0=2.213566195D-05 Lambda=-5.56500888D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13614896 RMS(Int)= 0.00824603 Iteration 2 RMS(Cart)= 0.01041724 RMS(Int)= 0.00134922 Iteration 3 RMS(Cart)= 0.00004236 RMS(Int)= 0.00134873 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00134873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64142 -0.00429 0.00000 -0.01871 -0.01808 2.62334 R2 2.65489 0.00050 0.00000 -0.00781 -0.00784 2.64705 R3 2.04835 0.00014 0.00000 0.00323 0.00323 2.05159 R4 2.05986 0.00029 0.00000 -0.00252 -0.00252 2.05734 R5 2.85591 0.00157 0.00000 -0.00190 -0.00298 2.85292 R6 3.91568 0.00158 0.00000 0.05867 0.05814 3.97382 R7 2.61282 0.00174 0.00000 0.01874 0.01809 2.63090 R8 2.05622 0.00039 0.00000 0.00388 0.00388 2.06010 R9 2.84560 0.00130 0.00000 0.00212 0.00345 2.84905 R10 4.18806 0.00383 0.00000 -0.05758 -0.05723 4.13084 R11 2.05323 0.00018 0.00000 -0.00027 -0.00027 2.05296 R12 2.09347 0.00010 0.00000 -0.00316 -0.00316 2.09031 R13 2.09750 -0.00014 0.00000 0.00287 0.00287 2.10038 R14 2.91341 0.00113 0.00000 0.00248 0.00279 2.91620 R15 2.09694 -0.00002 0.00000 0.00117 0.00117 2.09811 R16 2.09727 -0.00017 0.00000 -0.00215 -0.00215 2.09512 R17 2.64092 0.00362 0.00000 -0.00282 -0.00276 2.63816 R18 2.03603 -0.00017 0.00000 -0.00303 -0.00303 2.03300 R19 2.68239 0.00109 0.00000 -0.00748 -0.00750 2.67489 R20 2.02246 0.00026 0.00000 0.00768 0.00768 2.03014 R21 2.65631 0.00203 0.00000 0.01656 0.01682 2.67313 R22 2.07601 -0.00001 0.00000 0.00363 0.00363 2.07964 R23 2.07332 0.00038 0.00000 -0.00076 -0.00076 2.07255 R24 2.73804 0.00047 0.00000 0.00155 0.00117 2.73920 R25 2.74898 0.00044 0.00000 -0.00442 -0.00463 2.74435 A1 2.05104 0.00108 0.00000 -0.00021 -0.00051 2.05053 A2 2.11442 -0.00051 0.00000 0.00390 0.00416 2.11858 A3 2.10292 -0.00046 0.00000 -0.00387 -0.00384 2.09908 A4 2.10449 -0.00029 0.00000 0.00962 0.00544 2.10994 A5 2.07904 -0.00035 0.00000 -0.01174 -0.01001 2.06904 A6 1.72675 -0.00307 0.00000 -0.09366 -0.09240 1.63434 A7 1.99807 0.00034 0.00000 0.02424 0.02562 2.02369 A8 1.70610 -0.00059 0.00000 -0.03988 -0.04087 1.66524 A9 1.70105 0.00453 0.00000 0.09294 0.09060 1.79165 A10 2.12160 -0.00032 0.00000 -0.04014 -0.04066 2.08094 A11 2.11863 -0.00115 0.00000 -0.01547 -0.01460 2.10403 A12 1.68018 -0.00378 0.00000 -0.04702 -0.04783 1.63235 A13 1.99535 0.00109 0.00000 0.04270 0.04145 2.03680 A14 1.70127 0.00036 0.00000 -0.01640 -0.01989 1.68138 A15 1.61740 0.00494 0.00000 0.10976 0.10989 1.72729 A16 2.06582 -0.00011 0.00000 -0.00037 -0.00204 2.06377 A17 2.09427 -0.00010 0.00000 0.00016 0.00094 2.09521 A18 2.11076 0.00027 0.00000 -0.00265 -0.00201 2.10875 A19 1.91684 0.00060 0.00000 0.01399 0.01468 1.93152 A20 1.88514 -0.00079 0.00000 -0.01621 -0.01565 1.86949 A21 1.96634 0.00039 0.00000 -0.00079 -0.00325 1.96309 A22 1.84842 -0.00012 0.00000 0.00389 0.00367 1.85210 A23 1.93115 -0.00057 0.00000 0.01075 0.01141 1.94256 A24 1.91165 0.00045 0.00000 -0.01220 -0.01174 1.89991 A25 1.96660 -0.00062 0.00000 -0.00596 -0.00563 1.96096 A26 1.91186 0.00056 0.00000 0.00909 0.00899 1.92085 A27 1.89085 0.00012 0.00000 0.00396 0.00384 1.89469 A28 1.92954 -0.00001 0.00000 -0.00154 -0.00164 1.92791 A29 1.91407 0.00053 0.00000 0.01322 0.01315 1.92721 A30 1.84668 -0.00056 0.00000 -0.01945 -0.01937 1.82731 A31 1.90533 0.00003 0.00000 0.03356 0.03205 1.93737 A32 1.60239 -0.00161 0.00000 -0.08588 -0.08582 1.51657 A33 1.77942 0.00234 0.00000 -0.00437 -0.00188 1.77754 A34 2.27464 0.00123 0.00000 0.03202 0.03357 2.30821 A35 1.90065 -0.00140 0.00000 0.00950 0.00654 1.90719 A36 1.91781 -0.00001 0.00000 -0.00540 -0.00603 1.91179 A37 1.85648 -0.00098 0.00000 -0.03292 -0.03313 1.82335 A38 1.46034 0.00026 0.00000 0.05763 0.05857 1.51892 A39 1.77384 0.00242 0.00000 0.04997 0.05003 1.82386 A40 2.34548 0.00001 0.00000 -0.00549 -0.00548 2.34000 A41 1.91182 -0.00034 0.00000 -0.00689 -0.00790 1.90393 A42 1.94915 -0.00019 0.00000 -0.01657 -0.01840 1.93076 A43 2.02251 -0.00010 0.00000 -0.00380 -0.00387 2.01863 A44 1.88922 0.00028 0.00000 -0.00060 0.00061 1.88982 A45 1.88561 0.00030 0.00000 -0.00053 0.00079 1.88641 A46 1.90344 -0.00011 0.00000 -0.00288 -0.00166 1.90178 A47 1.89604 -0.00010 0.00000 0.00397 0.00510 1.90114 A48 1.86049 -0.00030 0.00000 0.00458 -0.00078 1.85972 A49 1.87336 0.00156 0.00000 0.00466 -0.00194 1.87142 A50 1.87566 0.00052 0.00000 0.00265 -0.00321 1.87245 D1 -2.97931 -0.00010 0.00000 0.07512 0.07557 -2.90373 D2 0.65693 0.00049 0.00000 0.01825 0.01814 0.67507 D3 -1.15427 -0.00289 0.00000 -0.03086 -0.02995 -1.18421 D4 -0.02095 0.00056 0.00000 0.07361 0.07399 0.05304 D5 -2.66790 0.00115 0.00000 0.01674 0.01655 -2.65134 D6 1.80409 -0.00223 0.00000 -0.03236 -0.03153 1.77256 D7 -0.02753 0.00016 0.00000 0.02859 0.02930 0.00176 D8 2.94756 0.00060 0.00000 0.00913 0.00938 2.95694 D9 -2.98716 -0.00049 0.00000 0.02923 0.02999 -2.95718 D10 -0.01207 -0.00005 0.00000 0.00977 0.01007 -0.00200 D11 -2.82606 -0.00040 0.00000 -0.07927 -0.07914 -2.90520 D12 1.44894 -0.00014 0.00000 -0.08235 -0.08247 1.36647 D13 -0.66482 -0.00041 0.00000 -0.05546 -0.05547 -0.72028 D14 0.78126 0.00031 0.00000 -0.12957 -0.12888 0.65238 D15 -1.22693 0.00057 0.00000 -0.13266 -0.13221 -1.35914 D16 2.94250 0.00030 0.00000 -0.10577 -0.10521 2.83729 D17 -1.00022 -0.00135 0.00000 -0.13628 -0.13667 -1.13689 D18 -3.00841 -0.00109 0.00000 -0.13936 -0.14000 3.13478 D19 1.16102 -0.00136 0.00000 -0.11247 -0.11299 1.04802 D20 1.01336 0.00164 0.00000 0.02701 0.02628 1.03964 D21 -1.32789 0.00108 0.00000 0.02241 0.02071 -1.30718 D22 3.02212 0.00121 0.00000 0.04894 0.04591 3.06804 D23 -3.12725 0.00037 0.00000 0.00147 0.00460 -3.12265 D24 0.81468 -0.00019 0.00000 -0.00312 -0.00097 0.81371 D25 -1.11849 -0.00007 0.00000 0.02340 0.02423 -1.09426 D26 -1.10128 0.00157 0.00000 0.03805 0.04068 -1.06060 D27 2.84066 0.00101 0.00000 0.03345 0.03511 2.87577 D28 0.90749 0.00114 0.00000 0.05998 0.06031 0.96780 D29 2.91590 0.00014 0.00000 -0.00129 -0.00196 2.91394 D30 -0.05756 -0.00027 0.00000 0.01807 0.01783 -0.03974 D31 -0.57081 -0.00099 0.00000 -0.03849 -0.03820 -0.60901 D32 2.73892 -0.00140 0.00000 -0.01912 -0.01841 2.72051 D33 1.12220 0.00227 0.00000 0.05928 0.05905 1.18125 D34 -1.85126 0.00186 0.00000 0.07864 0.07883 -1.77242 D35 0.50450 0.00061 0.00000 -0.00269 -0.00292 0.50157 D36 2.66016 0.00057 0.00000 -0.00217 -0.00240 2.65776 D37 -1.61641 0.00027 0.00000 -0.01826 -0.01854 -1.63495 D38 -2.95898 -0.00067 0.00000 -0.05185 -0.05312 -3.01210 D39 -0.80332 -0.00071 0.00000 -0.05134 -0.05260 -0.85592 D40 1.20330 -0.00102 0.00000 -0.06743 -0.06873 1.13456 D41 -1.22342 0.00215 0.00000 -0.01358 -0.01201 -1.23543 D42 0.93224 0.00212 0.00000 -0.01307 -0.01149 0.92075 D43 2.93886 0.00181 0.00000 -0.02916 -0.02763 2.91123 D44 -0.99052 -0.00082 0.00000 -0.03763 -0.03714 -1.02766 D45 1.35698 -0.00086 0.00000 -0.03033 -0.03013 1.32685 D46 -2.99076 -0.00111 0.00000 -0.03900 -0.03626 -3.02702 D47 -3.13823 0.00029 0.00000 0.01805 0.01725 -3.12099 D48 -0.79073 0.00026 0.00000 0.02534 0.02426 -0.76648 D49 1.14471 0.00001 0.00000 0.01667 0.01813 1.16284 D50 1.13848 -0.00168 0.00000 -0.04171 -0.04227 1.09621 D51 -2.79720 -0.00171 0.00000 -0.03441 -0.03526 -2.83246 D52 -0.86176 -0.00196 0.00000 -0.04308 -0.04139 -0.90314 D53 0.09497 -0.00053 0.00000 0.04013 0.04014 0.13510 D54 -2.05085 -0.00081 0.00000 0.03373 0.03371 -2.01714 D55 2.20263 -0.00043 0.00000 0.05044 0.05048 2.25312 D56 2.24827 0.00012 0.00000 0.06585 0.06570 2.31397 D57 0.10245 -0.00016 0.00000 0.05946 0.05928 0.16173 D58 -1.92725 0.00022 0.00000 0.07616 0.07605 -1.85120 D59 -2.00360 -0.00010 0.00000 0.06958 0.06973 -1.93387 D60 2.13377 -0.00038 0.00000 0.06318 0.06331 2.19707 D61 0.10407 0.00001 0.00000 0.07989 0.08008 0.18414 D62 -0.01217 0.00022 0.00000 0.00848 0.01053 -0.00164 D63 -1.71004 0.00084 0.00000 -0.03971 -0.03860 -1.74864 D64 1.89201 0.00238 0.00000 0.04706 0.04853 1.94055 D65 1.90440 -0.00130 0.00000 -0.06212 -0.06153 1.84287 D66 0.20653 -0.00068 0.00000 -0.11031 -0.11066 0.09587 D67 -2.47460 0.00086 0.00000 -0.02354 -0.02353 -2.49812 D68 -1.94136 -0.00183 0.00000 -0.00779 -0.00707 -1.94843 D69 2.64396 -0.00122 0.00000 -0.05598 -0.05620 2.58776 D70 -0.03717 0.00033 0.00000 0.03079 0.03094 -0.00624 D71 -1.94552 -0.00114 0.00000 -0.18266 -0.18136 -2.12688 D72 0.06667 -0.00054 0.00000 -0.14312 -0.14329 -0.07661 D73 2.65574 -0.00028 0.00000 -0.08571 -0.08590 2.56985 D74 1.95135 -0.00002 0.00000 0.07767 0.07691 2.02826 D75 -0.00748 0.00008 0.00000 0.09380 0.09389 0.08640 D76 -2.80032 0.00118 0.00000 0.15697 0.15630 -2.64402 D77 -2.09445 0.00019 0.00000 0.19507 0.19597 -1.89848 D78 1.97426 0.00019 0.00000 0.20218 0.20152 2.17577 D79 -0.06976 0.00053 0.00000 0.19650 0.19679 0.12704 D80 2.07492 -0.00009 0.00000 -0.17730 -0.17802 1.89690 D81 -2.00110 -0.00008 0.00000 -0.17977 -0.17896 -2.18006 D82 0.04781 -0.00042 0.00000 -0.17867 -0.17871 -0.13090 Item Value Threshold Converged? Maximum Force 0.004937 0.000450 NO RMS Force 0.001268 0.000300 NO Maximum Displacement 0.749280 0.001800 NO RMS Displacement 0.136386 0.001200 NO Predicted change in Energy=-4.275403D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.746231 0.023941 0.063200 2 6 0 -0.831198 -0.621285 0.883891 3 6 0 -0.819015 2.079028 0.877505 4 6 0 -1.738695 1.424677 0.062475 5 1 0 -2.323403 -0.520570 -0.677760 6 1 0 -0.633017 -1.685869 0.771406 7 1 0 -0.647867 3.146424 0.736723 8 1 0 -2.310189 1.971329 -0.682365 9 6 0 -0.546418 -0.036663 2.246360 10 1 0 0.357889 -0.496459 2.687241 11 1 0 -1.392113 -0.322891 2.908357 12 6 0 -0.435118 1.502213 2.216503 13 1 0 0.592612 1.822361 2.488489 14 1 0 -1.084929 1.952221 2.993957 15 6 0 0.827745 0.009499 -0.243946 16 6 0 0.900627 1.402876 -0.290401 17 6 0 2.738863 0.642554 0.881548 18 1 0 0.536149 -0.724353 -0.974574 19 1 0 0.624811 2.141660 -1.019959 20 1 0 3.674395 0.579727 0.305418 21 1 0 2.853537 0.669710 1.971947 22 8 0 1.907466 -0.489528 0.523380 23 8 0 2.024720 1.832325 0.453216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388213 0.000000 3 C 2.397124 2.700348 0.000000 4 C 1.400756 2.384163 1.392214 0.000000 5 H 1.085653 2.162308 3.382298 2.161901 0.000000 6 H 2.159687 1.088700 3.770981 3.376477 2.513047 7 H 3.377859 3.775036 1.090159 2.146842 4.272590 8 H 2.160147 3.370790 2.160647 1.086380 2.491938 9 C 2.491868 1.509702 2.534605 2.885548 3.455766 10 H 3.403487 2.163695 3.360562 3.869860 4.302690 11 H 2.888012 2.121822 3.197189 3.357552 3.710339 12 C 2.922501 2.538104 1.507650 2.518960 4.004251 13 H 3.819232 3.251673 2.157276 3.388022 4.900776 14 H 3.570002 3.337617 2.136857 3.049475 4.596740 15 C 2.592277 2.102854 2.872703 2.946733 3.224732 16 C 3.005387 2.911255 2.185944 2.662896 3.774130 17 C 4.600918 3.787167 3.836922 4.618563 5.423176 18 H 2.616520 2.309579 3.622929 3.296773 2.882128 19 H 3.358542 3.657659 2.385146 2.696644 3.987046 20 H 5.454425 4.698662 4.771364 5.484022 6.176639 21 H 5.021772 4.053122 4.083089 5.030373 5.936195 22 O 3.718188 2.765431 3.762524 4.143803 4.398177 23 O 4.200290 3.789716 2.885778 3.805542 5.071627 6 7 8 9 10 6 H 0.000000 7 H 4.832440 0.000000 8 H 4.278020 2.481526 0.000000 9 C 2.214241 3.524392 3.964890 0.000000 10 H 2.463131 4.252841 4.956093 1.106146 0.000000 11 H 2.645845 4.160054 4.358853 1.111471 1.772435 12 C 3.505899 2.222261 3.484164 1.543184 2.201168 13 H 4.093681 2.522026 4.301484 2.193625 2.339129 14 H 4.287150 2.590801 3.875173 2.191930 2.858641 15 C 2.457445 3.602699 3.726610 2.844658 3.011414 16 C 3.608302 2.548093 3.284222 3.255974 3.573288 17 C 4.099178 4.214295 5.450174 3.621757 3.197955 18 H 2.310824 4.394696 3.931123 3.466884 3.673228 19 H 4.409206 2.390646 2.959258 4.097036 4.557877 20 H 4.889158 5.045384 6.223144 4.686412 4.222614 21 H 4.375626 4.463152 5.950097 3.483383 2.846024 22 O 2.819008 4.449201 5.029738 3.032375 2.661491 23 O 4.420690 2.991648 4.483336 3.649553 3.632138 11 12 13 14 15 11 H 0.000000 12 C 2.173823 0.000000 13 H 2.952547 1.110271 0.000000 14 H 2.297351 1.108691 1.756846 0.000000 15 C 3.869789 3.142742 3.287546 4.232789 0.000000 16 C 4.297323 2.842297 2.827202 3.877012 1.396055 17 C 4.701596 3.548982 2.929266 4.560580 2.306485 18 H 4.353909 4.010477 4.299041 5.053829 1.075818 19 H 5.057041 3.465116 3.523094 4.366992 2.278046 20 H 5.767106 4.625075 3.975842 5.635880 2.954721 21 H 4.459559 3.401194 2.589826 4.266246 3.074068 22 O 4.074691 3.510185 3.306861 4.584792 1.415491 23 O 4.727306 3.044497 2.488648 4.017419 2.289428 16 17 18 19 20 16 C 0.000000 17 C 2.308824 0.000000 18 H 2.264076 3.188351 0.000000 19 H 1.074305 3.214384 2.867744 0.000000 20 H 2.954042 1.100496 3.631473 3.673720 0.000000 21 H 3.077273 1.096748 3.999461 4.010655 1.859898 22 O 2.292850 1.449522 2.044388 3.309117 2.076740 23 O 1.414560 1.452248 3.284971 2.055645 2.076601 21 22 23 21 H 0.000000 22 O 2.082601 0.000000 23 O 2.084503 2.325870 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.950719 0.656854 -0.845750 2 6 0 1.092936 1.339456 0.005953 3 6 0 1.106553 -1.357411 0.142341 4 6 0 1.956762 -0.741964 -0.772333 5 1 0 2.465951 1.164572 -1.655318 6 1 0 0.876613 2.395402 -0.147183 7 1 0 0.935803 -2.431748 0.070994 8 1 0 2.476647 -1.324090 -1.528025 9 6 0 0.915822 0.826378 1.414705 10 1 0 0.042329 1.303707 1.897123 11 1 0 1.805524 1.152237 1.995750 12 6 0 0.817571 -0.712529 1.474117 13 1 0 -0.183963 -1.023713 1.838530 14 1 0 1.527668 -1.116855 2.223436 15 6 0 -0.638977 0.640098 -0.960158 16 6 0 -0.701564 -0.754178 -0.927787 17 6 0 -2.454990 0.056677 0.336602 18 1 0 -0.409592 1.335786 -1.748057 19 1 0 -0.473526 -1.529058 -1.636089 20 1 0 -3.431291 0.083415 -0.170561 21 1 0 -2.488098 0.086803 1.432436 22 8 0 -1.663529 1.172924 -0.141620 23 8 0 -1.763102 -1.150017 -0.080776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8907490 1.0703281 1.0047169 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 381.7767234878 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998012 0.050142 -0.034613 0.016087 Ang= 7.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.199475176203E-02 A.U. after 17 cycles NFock= 16 Conv=0.56D-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 -0.006256884 -0.001413148 -0.003763408 2 6 0.002965236 -0.001727984 0.002816323 3 6 -0.001505781 0.001097772 -0.002334972 4 6 -0.000981253 0.005544523 0.000705080 5 1 0.000034558 -0.000048411 -0.000181799 6 1 -0.001202220 -0.001143494 0.002452033 7 1 0.000792013 -0.000414127 0.003370911 8 1 -0.000343095 0.000061530 0.000437621 9 6 0.000943705 0.001038737 -0.001640329 10 1 0.000936682 0.001516249 -0.001078831 11 1 0.000592538 -0.000708206 0.000540456 12 6 0.004132581 0.000988330 -0.003458098 13 1 0.000436234 -0.000609807 -0.001515653 14 1 -0.001184320 -0.001086427 -0.000430165 15 6 0.002636716 -0.006844024 -0.000888788 16 6 -0.000268328 0.003217618 0.003703732 17 6 -0.000325400 0.000206362 0.002229423 18 1 -0.000189260 0.001356289 -0.002201016 19 1 -0.000682485 -0.001771014 0.000573330 20 1 0.000185045 0.000051605 0.000740558 21 1 -0.001451532 0.000056994 -0.000384356 22 8 0.002231958 0.000035389 0.000628631 23 8 -0.001496709 0.000595245 -0.000320682 ------------------------------------------------------------------- Cartesian Forces: Max 0.006844024 RMS 0.002045221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007715562 RMS 0.001716133 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07324 0.00117 0.00137 0.00274 0.00770 Eigenvalues --- 0.01002 0.01222 0.01547 0.01670 0.02074 Eigenvalues --- 0.02189 0.02448 0.02730 0.02827 0.02975 Eigenvalues --- 0.03031 0.03084 0.03311 0.03530 0.03760 Eigenvalues --- 0.03986 0.04320 0.04675 0.05717 0.05943 Eigenvalues --- 0.06054 0.06294 0.06410 0.06449 0.06826 Eigenvalues --- 0.07538 0.08624 0.08743 0.09027 0.09366 Eigenvalues --- 0.09381 0.09594 0.11721 0.13678 0.15754 Eigenvalues --- 0.22418 0.22473 0.23122 0.23678 0.24057 Eigenvalues --- 0.25128 0.25259 0.25745 0.25830 0.25841 Eigenvalues --- 0.26367 0.26868 0.27768 0.27897 0.28552 Eigenvalues --- 0.29245 0.30828 0.31312 0.32174 0.32706 Eigenvalues --- 0.37956 0.47123 0.65079 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D32 D63 1 -0.61720 -0.53202 -0.16098 -0.13899 -0.13111 D5 D31 A38 D76 D35 1 0.13019 -0.12556 0.12061 0.11920 0.11541 RFO step: Lambda0=1.813140176D-06 Lambda=-4.48846586D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06306587 RMS(Int)= 0.00161149 Iteration 2 RMS(Cart)= 0.00208153 RMS(Int)= 0.00037651 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00037651 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62334 0.00772 0.00000 0.01322 0.01344 2.63678 R2 2.64705 0.00599 0.00000 0.00863 0.00850 2.65554 R3 2.05159 0.00013 0.00000 -0.00162 -0.00162 2.04997 R4 2.05734 0.00065 0.00000 0.00296 0.00296 2.06031 R5 2.85292 -0.00179 0.00000 0.00001 -0.00033 2.85260 R6 3.97382 0.00072 0.00000 -0.02578 -0.02583 3.94799 R7 2.63090 0.00120 0.00000 -0.00342 -0.00377 2.62713 R8 2.06010 -0.00072 0.00000 -0.00259 -0.00259 2.05751 R9 2.84905 -0.00388 0.00000 -0.00734 -0.00681 2.84223 R10 4.13084 -0.00260 0.00000 0.02833 0.02831 4.15915 R11 2.05296 -0.00009 0.00000 -0.00026 -0.00026 2.05270 R12 2.09031 -0.00029 0.00000 0.00130 0.00130 2.09162 R13 2.10038 0.00005 0.00000 -0.00020 -0.00020 2.10018 R14 2.91620 -0.00158 0.00000 -0.00578 -0.00555 2.91065 R15 2.09811 -0.00014 0.00000 -0.00016 -0.00016 2.09794 R16 2.09512 -0.00005 0.00000 0.00168 0.00168 2.09680 R17 2.63816 0.00222 0.00000 0.01700 0.01692 2.65508 R18 2.03300 0.00062 0.00000 -0.00012 -0.00012 2.03288 R19 2.67489 0.00154 0.00000 0.00331 0.00335 2.67825 R20 2.03014 -0.00143 0.00000 -0.00559 -0.00559 2.02455 R21 2.67313 -0.00121 0.00000 -0.01049 -0.01053 2.66260 R22 2.07964 -0.00023 0.00000 -0.00230 -0.00230 2.07734 R23 2.07255 -0.00053 0.00000 0.00008 0.00008 2.07264 R24 2.73920 0.00061 0.00000 -0.00036 -0.00033 2.73887 R25 2.74435 0.00084 0.00000 0.00239 0.00235 2.74670 A1 2.05053 -0.00195 0.00000 0.00118 0.00130 2.05183 A2 2.11858 0.00093 0.00000 -0.00289 -0.00293 2.11565 A3 2.09908 0.00102 0.00000 0.00247 0.00237 2.10145 A4 2.10994 0.00093 0.00000 0.00687 0.00553 2.11547 A5 2.06904 -0.00059 0.00000 0.00152 0.00189 2.07092 A6 1.63434 0.00441 0.00000 0.04981 0.05025 1.68459 A7 2.02369 -0.00026 0.00000 -0.02039 -0.01988 2.00382 A8 1.66524 0.00089 0.00000 0.02130 0.02061 1.68585 A9 1.79165 -0.00559 0.00000 -0.04338 -0.04402 1.74763 A10 2.08094 0.00059 0.00000 0.02930 0.02870 2.10964 A11 2.10403 0.00085 0.00000 0.00450 0.00467 2.10869 A12 1.63235 0.00444 0.00000 0.02225 0.02177 1.65412 A13 2.03680 -0.00126 0.00000 -0.02945 -0.02910 2.00770 A14 1.68138 0.00152 0.00000 0.03339 0.03202 1.71340 A15 1.72729 -0.00644 0.00000 -0.06564 -0.06553 1.66176 A16 2.06377 -0.00033 0.00000 0.00299 0.00252 2.06630 A17 2.09521 0.00020 0.00000 -0.00324 -0.00301 2.09220 A18 2.10875 0.00016 0.00000 0.00130 0.00149 2.11024 A19 1.93152 -0.00070 0.00000 -0.00290 -0.00266 1.92885 A20 1.86949 0.00029 0.00000 0.00267 0.00284 1.87233 A21 1.96309 0.00115 0.00000 0.00703 0.00633 1.96941 A22 1.85210 0.00039 0.00000 -0.00190 -0.00199 1.85010 A23 1.94256 -0.00031 0.00000 -0.00786 -0.00756 1.93500 A24 1.89991 -0.00085 0.00000 0.00298 0.00306 1.90297 A25 1.96096 0.00207 0.00000 0.00556 0.00577 1.96673 A26 1.92085 -0.00094 0.00000 -0.00680 -0.00687 1.91398 A27 1.89469 -0.00062 0.00000 0.00016 0.00010 1.89479 A28 1.92791 -0.00021 0.00000 0.00291 0.00290 1.93081 A29 1.92721 -0.00161 0.00000 -0.01356 -0.01365 1.91356 A30 1.82731 0.00120 0.00000 0.01194 0.01199 1.83930 A31 1.93737 -0.00197 0.00000 -0.03614 -0.03656 1.90081 A32 1.51657 0.00305 0.00000 0.05697 0.05640 1.57298 A33 1.77754 -0.00146 0.00000 0.01314 0.01346 1.79099 A34 2.30821 -0.00143 0.00000 -0.03517 -0.03423 2.27399 A35 1.90719 0.00006 0.00000 -0.00916 -0.00981 1.89738 A36 1.91179 0.00162 0.00000 0.02882 0.02802 1.93981 A37 1.82335 0.00270 0.00000 0.03605 0.03613 1.85948 A38 1.51892 -0.00078 0.00000 -0.02672 -0.02619 1.49273 A39 1.82386 -0.00313 0.00000 -0.03693 -0.03728 1.78658 A40 2.34000 -0.00080 0.00000 -0.01587 -0.01567 2.32433 A41 1.90393 0.00003 0.00000 0.00654 0.00678 1.91071 A42 1.93076 0.00102 0.00000 0.01921 0.01865 1.94940 A43 2.01863 0.00034 0.00000 0.00431 0.00430 2.02294 A44 1.88982 -0.00009 0.00000 -0.00003 0.00016 1.88998 A45 1.88641 -0.00017 0.00000 0.00079 0.00090 1.88731 A46 1.90178 -0.00044 0.00000 -0.00282 -0.00273 1.89904 A47 1.90114 -0.00042 0.00000 -0.00609 -0.00593 1.89521 A48 1.85972 0.00084 0.00000 0.00400 0.00339 1.86311 A49 1.87142 -0.00096 0.00000 0.00656 0.00590 1.87732 A50 1.87245 0.00018 0.00000 0.00177 0.00092 1.87337 D1 -2.90373 -0.00155 0.00000 -0.05850 -0.05854 -2.96227 D2 0.67507 -0.00168 0.00000 -0.02261 -0.02257 0.65250 D3 -1.18421 0.00235 0.00000 -0.00180 -0.00149 -1.18570 D4 0.05304 -0.00148 0.00000 -0.05364 -0.05369 -0.00065 D5 -2.65134 -0.00161 0.00000 -0.01776 -0.01772 -2.66906 D6 1.77256 0.00242 0.00000 0.00306 0.00336 1.77592 D7 0.00176 -0.00017 0.00000 -0.00148 -0.00124 0.00052 D8 2.95694 0.00002 0.00000 0.00492 0.00501 2.96195 D9 -2.95718 -0.00023 0.00000 -0.00569 -0.00547 -2.96264 D10 -0.00200 -0.00004 0.00000 0.00072 0.00079 -0.00121 D11 -2.90520 0.00083 0.00000 0.03404 0.03408 -2.87112 D12 1.36647 0.00057 0.00000 0.03630 0.03624 1.40271 D13 -0.72028 0.00075 0.00000 0.02674 0.02681 -0.69348 D14 0.65238 0.00041 0.00000 0.06177 0.06193 0.71431 D15 -1.35914 0.00014 0.00000 0.06402 0.06409 -1.29505 D16 2.83729 0.00032 0.00000 0.05447 0.05466 2.89195 D17 -1.13689 0.00253 0.00000 0.06769 0.06772 -1.06916 D18 3.13478 0.00227 0.00000 0.06994 0.06988 -3.07853 D19 1.04802 0.00244 0.00000 0.06039 0.06045 1.10847 D20 1.03964 -0.00097 0.00000 -0.01650 -0.01656 1.02309 D21 -1.30718 -0.00027 0.00000 0.00589 0.00584 -1.30134 D22 3.06804 -0.00252 0.00000 -0.03535 -0.03611 3.03193 D23 -3.12265 0.00075 0.00000 0.00077 0.00163 -3.12102 D24 0.81371 0.00145 0.00000 0.02316 0.02403 0.83774 D25 -1.09426 -0.00080 0.00000 -0.01808 -0.01792 -1.11218 D26 -1.06060 -0.00053 0.00000 -0.02400 -0.02314 -1.08374 D27 2.87577 0.00018 0.00000 -0.00161 -0.00074 2.87502 D28 0.96780 -0.00207 0.00000 -0.04285 -0.04270 0.92510 D29 2.91394 0.00125 0.00000 0.01006 0.00990 2.92384 D30 -0.03974 0.00106 0.00000 0.00411 0.00408 -0.03566 D31 -0.60901 0.00152 0.00000 0.01676 0.01685 -0.59216 D32 2.72051 0.00132 0.00000 0.01080 0.01102 2.73153 D33 1.18125 -0.00315 0.00000 -0.04589 -0.04601 1.13524 D34 -1.77242 -0.00335 0.00000 -0.05184 -0.05184 -1.82426 D35 0.50157 -0.00055 0.00000 -0.00837 -0.00849 0.49309 D36 2.65776 -0.00004 0.00000 -0.00566 -0.00571 2.65205 D37 -1.63495 0.00055 0.00000 0.00502 0.00494 -1.63001 D38 -3.01210 0.00008 0.00000 0.01032 0.00982 -3.00228 D39 -0.85592 0.00059 0.00000 0.01303 0.01259 -0.84332 D40 1.13456 0.00118 0.00000 0.02371 0.02325 1.15781 D41 -1.23543 -0.00203 0.00000 0.00501 0.00541 -1.23002 D42 0.92075 -0.00152 0.00000 0.00772 0.00819 0.92894 D43 2.91123 -0.00093 0.00000 0.01840 0.01884 2.93007 D44 -1.02766 0.00036 0.00000 0.01749 0.01764 -1.01002 D45 1.32685 -0.00023 0.00000 -0.00088 -0.00085 1.32601 D46 -3.02702 0.00050 0.00000 0.01058 0.01149 -3.01553 D47 -3.12099 -0.00117 0.00000 -0.02040 -0.02102 3.14118 D48 -0.76648 -0.00176 0.00000 -0.03877 -0.03951 -0.80598 D49 1.16284 -0.00103 0.00000 -0.02731 -0.02717 1.13567 D50 1.09621 0.00113 0.00000 0.01594 0.01595 1.11217 D51 -2.83246 0.00054 0.00000 -0.00243 -0.00254 -2.83500 D52 -0.90314 0.00127 0.00000 0.00903 0.00980 -0.89335 D53 0.13510 0.00067 0.00000 -0.00889 -0.00888 0.12622 D54 -2.01714 0.00056 0.00000 -0.00619 -0.00625 -2.02338 D55 2.25312 0.00017 0.00000 -0.01447 -0.01448 2.23864 D56 2.31397 0.00038 0.00000 -0.01345 -0.01347 2.30050 D57 0.16173 0.00027 0.00000 -0.01076 -0.01083 0.15090 D58 -1.85120 -0.00013 0.00000 -0.01903 -0.01906 -1.87026 D59 -1.93387 0.00016 0.00000 -0.01849 -0.01840 -1.95227 D60 2.19707 0.00005 0.00000 -0.01579 -0.01577 2.18131 D61 0.18414 -0.00035 0.00000 -0.02407 -0.02400 0.16015 D62 -0.00164 -0.00038 0.00000 -0.00155 -0.00081 -0.00245 D63 -1.74864 -0.00168 0.00000 0.00720 0.00753 -1.74111 D64 1.94055 -0.00265 0.00000 -0.02378 -0.02322 1.91733 D65 1.84287 0.00119 0.00000 0.02297 0.02327 1.86614 D66 0.09587 -0.00011 0.00000 0.03172 0.03161 0.12748 D67 -2.49812 -0.00107 0.00000 0.00074 0.00085 -2.49727 D68 -1.94843 0.00237 0.00000 0.00688 0.00714 -1.94129 D69 2.58776 0.00107 0.00000 0.01563 0.01548 2.60324 D70 -0.00624 0.00011 0.00000 -0.01535 -0.01528 -0.02151 D71 -2.12688 0.00349 0.00000 0.09026 0.09065 -2.03623 D72 -0.07661 0.00054 0.00000 0.05187 0.05171 -0.02490 D73 2.56985 0.00036 0.00000 0.01766 0.01724 2.58709 D74 2.02826 0.00091 0.00000 -0.00139 -0.00152 2.02673 D75 0.08640 -0.00069 0.00000 -0.02760 -0.02747 0.05893 D76 -2.64402 -0.00088 0.00000 -0.03990 -0.04036 -2.68438 D77 -1.89848 -0.00111 0.00000 -0.07000 -0.06996 -1.96844 D78 2.17577 -0.00119 0.00000 -0.07348 -0.07362 2.10215 D79 0.12704 -0.00092 0.00000 -0.06704 -0.06709 0.05995 D80 1.89690 0.00113 0.00000 0.06073 0.06058 1.95748 D81 -2.18006 0.00117 0.00000 0.06261 0.06264 -2.11742 D82 -0.13090 0.00089 0.00000 0.05834 0.05821 -0.07269 Item Value Threshold Converged? Maximum Force 0.007716 0.000450 NO RMS Force 0.001716 0.000300 NO Maximum Displacement 0.318330 0.001800 NO RMS Displacement 0.063382 0.001200 NO Predicted change in Energy=-2.511070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.780784 0.036773 0.065845 2 6 0 -0.830218 -0.615245 0.852121 3 6 0 -0.835176 2.096646 0.858283 4 6 0 -1.777994 1.441999 0.073911 5 1 0 -2.384334 -0.506925 -0.653116 6 1 0 -0.667450 -1.689903 0.766669 7 1 0 -0.659805 3.165315 0.745805 8 1 0 -2.382561 1.988385 -0.644340 9 6 0 -0.474151 -0.025499 2.195286 10 1 0 0.464829 -0.469797 2.577389 11 1 0 -1.269475 -0.328362 2.910038 12 6 0 -0.382325 1.511767 2.167860 13 1 0 0.653332 1.845691 2.387899 14 1 0 -1.007557 1.937242 2.979786 15 6 0 0.838926 -0.030688 -0.260059 16 6 0 0.895328 1.372800 -0.293012 17 6 0 2.684310 0.638010 0.963173 18 1 0 0.575514 -0.734569 -1.029745 19 1 0 0.607284 2.101036 -1.024097 20 1 0 3.668072 0.603200 0.473871 21 1 0 2.694981 0.658184 2.059727 22 8 0 1.917236 -0.510771 0.524424 23 8 0 1.982634 1.817640 0.484891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395326 0.000000 3 C 2.401085 2.711903 0.000000 4 C 1.405251 2.395025 1.390219 0.000000 5 H 1.084798 2.166276 3.385676 2.166684 0.000000 6 H 2.170732 1.090268 3.791370 3.394412 2.522482 7 H 3.392154 3.785892 1.088788 2.161390 4.291424 8 H 2.162241 3.380541 2.159629 1.086243 2.495326 9 C 2.499137 1.509529 2.534051 2.890292 3.463231 10 H 3.406941 2.162140 3.351413 3.866862 4.307583 11 H 2.912764 2.123740 3.206085 3.381773 3.737762 12 C 2.923997 2.540857 1.504045 2.517416 4.005129 13 H 3.819560 3.258180 2.149037 3.380659 4.899999 14 H 3.563806 3.327702 2.134455 3.046793 4.589929 15 C 2.640766 2.089185 2.928969 3.021360 3.281875 16 C 3.012527 2.870743 2.200927 2.699272 3.797265 17 C 4.593882 3.732946 3.811221 4.620535 5.441913 18 H 2.710614 2.351965 3.683813 3.390355 2.992385 19 H 3.339464 3.600665 2.371511 2.707305 3.986084 20 H 5.493392 4.675713 4.759979 5.524780 6.255725 21 H 4.939047 3.937887 3.996830 4.956343 5.875069 22 O 3.766358 2.768899 3.806030 4.203689 4.459834 23 O 4.184543 3.737101 2.856103 3.801623 5.076324 6 7 8 9 10 6 H 0.000000 7 H 4.855269 0.000000 8 H 4.296784 2.507101 0.000000 9 C 2.201944 3.509523 3.970042 0.000000 10 H 2.459558 4.222977 4.952759 1.106836 0.000000 11 H 2.609648 4.154682 4.386329 1.111367 1.771573 12 C 3.506469 2.198513 3.483759 1.540249 2.193622 13 H 4.107710 2.482380 4.293190 2.193096 2.330863 14 H 4.262599 2.572891 3.876537 2.179980 2.850208 15 C 2.465022 3.670476 3.821297 2.784406 2.895492 16 C 3.597965 2.590499 3.353645 3.165808 3.437979 17 C 4.085596 4.197335 5.484596 3.454594 2.959565 18 H 2.384266 4.459561 4.038964 3.464882 3.618532 19 H 4.382124 2.422963 3.015971 4.007004 4.427209 20 H 4.913330 5.036755 6.307083 4.529519 3.979557 21 H 4.300169 4.389383 5.904477 3.244872 2.552232 22 O 2.851252 4.494859 5.108821 2.957364 2.515120 23 O 4.405134 2.977715 4.512122 3.515452 3.451760 11 12 13 14 15 11 H 0.000000 12 C 2.173462 0.000000 13 H 2.948953 1.110184 0.000000 14 H 2.281761 1.109580 1.765578 0.000000 15 C 3.818832 3.124966 3.250680 4.216497 0.000000 16 C 4.223725 2.776257 2.733033 3.827633 1.405008 17 C 4.511826 3.408662 2.759204 4.402797 2.312768 18 H 4.369311 4.023451 4.283000 5.071591 1.075756 19 H 4.990152 3.393398 3.421847 4.320372 2.276327 20 H 5.584092 4.483393 3.780997 5.469990 2.990741 21 H 4.172914 3.195326 2.384575 4.023840 3.049736 22 O 3.984916 3.475561 3.259280 4.536077 1.417267 23 O 4.589431 2.918728 2.321480 3.896158 2.297680 16 17 18 19 20 16 C 0.000000 17 C 2.306161 0.000000 18 H 2.255230 3.209785 0.000000 19 H 1.071346 3.225481 2.835789 0.000000 20 H 2.978004 1.099279 3.689770 3.722344 0.000000 21 H 3.047099 1.096791 3.997091 3.993779 1.861416 22 O 2.293543 1.449345 2.065368 3.306876 2.075793 23 O 1.408990 1.453489 3.284491 2.061297 2.077423 21 22 23 21 H 0.000000 22 O 2.080504 0.000000 23 O 2.081318 2.329665 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.996197 0.750823 -0.708627 2 6 0 1.053141 1.349323 0.127661 3 6 0 1.146315 -1.360072 0.057553 4 6 0 2.039295 -0.653420 -0.739904 5 1 0 2.556192 1.333535 -1.432255 6 1 0 0.852688 2.419855 0.078009 7 1 0 1.001878 -2.430587 -0.078808 8 1 0 2.635706 -1.159774 -1.493444 9 6 0 0.763739 0.712069 1.465133 10 1 0 -0.175182 1.114307 1.891418 11 1 0 1.573400 1.021981 2.160504 12 6 0 0.720942 -0.826110 1.397737 13 1 0 -0.294977 -1.200245 1.643584 14 1 0 1.387750 -1.252164 2.175563 15 6 0 -0.634142 0.739486 -0.942791 16 6 0 -0.646090 -0.663707 -1.013166 17 6 0 -2.412806 -0.023167 0.323547 18 1 0 -0.420874 1.472237 -1.700976 19 1 0 -0.360390 -1.361971 -1.773813 20 1 0 -3.413738 -0.008079 -0.130679 21 1 0 -2.384341 -0.073196 1.418827 22 8 0 -1.699279 1.161991 -0.108753 23 8 0 -1.690429 -1.165397 -0.211346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9062214 1.0877143 1.0126321 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 382.7921319615 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998941 -0.040906 0.018170 -0.010609 Ang= -5.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471408591716E-02 A.U. after 16 cycles NFock= 15 Conv=0.60D-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 0.000430958 -0.000338461 -0.000300171 2 6 0.001661927 0.000859141 -0.000873882 3 6 0.000379822 -0.001011830 -0.001366814 4 6 0.000944903 0.000763492 -0.000528948 5 1 -0.000073301 0.000144213 0.000157895 6 1 -0.001113279 -0.000000783 0.000154833 7 1 -0.000410260 -0.000116477 0.000082046 8 1 -0.000270395 0.000110423 0.000340157 9 6 0.000008386 -0.000350794 0.000449694 10 1 0.000633419 0.000613855 -0.000881324 11 1 0.000478851 -0.000541562 0.000376796 12 6 0.000737793 0.000332263 0.000673613 13 1 0.000117549 -0.000176590 0.000065385 14 1 -0.000380471 -0.000049130 -0.000219401 15 6 -0.000359491 0.003532788 0.000594487 16 6 -0.001854540 -0.001911616 0.001624050 17 6 -0.000752102 0.000058777 0.001347837 18 1 0.000031849 -0.000251212 0.000472222 19 1 0.000078253 -0.000564776 -0.000270555 20 1 0.000205059 0.000022889 0.000444082 21 1 -0.000492850 -0.000099754 -0.000077928 22 8 -0.000120573 -0.001191359 -0.000896398 23 8 0.000118494 0.000166504 -0.001367676 ------------------------------------------------------------------- Cartesian Forces: Max 0.003532788 RMS 0.000811706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002724749 RMS 0.000488684 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07357 -0.00129 0.00137 0.00261 0.00866 Eigenvalues --- 0.01006 0.01211 0.01515 0.01821 0.02088 Eigenvalues --- 0.02221 0.02497 0.02741 0.02882 0.02999 Eigenvalues --- 0.03029 0.03085 0.03334 0.03524 0.03758 Eigenvalues --- 0.03969 0.04330 0.04601 0.05730 0.05957 Eigenvalues --- 0.06050 0.06368 0.06409 0.06457 0.06884 Eigenvalues --- 0.07383 0.08620 0.08707 0.09027 0.09373 Eigenvalues --- 0.09388 0.09610 0.11755 0.13696 0.15746 Eigenvalues --- 0.22421 0.22588 0.23169 0.23745 0.24071 Eigenvalues --- 0.25129 0.25257 0.25748 0.25830 0.25841 Eigenvalues --- 0.26374 0.26867 0.27813 0.27981 0.28701 Eigenvalues --- 0.29242 0.30831 0.31310 0.32211 0.32881 Eigenvalues --- 0.37944 0.47178 0.65146 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D32 D63 1 -0.62354 -0.52392 -0.15863 -0.13819 -0.12836 D5 D31 D76 A38 D35 1 0.12589 -0.12382 0.11976 0.11889 0.11357 RFO step: Lambda0=4.213001007D-05 Lambda=-3.05683460D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09421761 RMS(Int)= 0.01112506 Iteration 2 RMS(Cart)= 0.01513482 RMS(Int)= 0.00170807 Iteration 3 RMS(Cart)= 0.00029083 RMS(Int)= 0.00168931 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00168931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63678 -0.00008 0.00000 -0.01183 -0.01165 2.62513 R2 2.65554 0.00012 0.00000 0.00537 0.00610 2.66164 R3 2.04997 -0.00014 0.00000 -0.00173 -0.00173 2.04824 R4 2.06031 -0.00018 0.00000 0.00098 0.00098 2.06129 R5 2.85260 0.00003 0.00000 0.00574 0.00538 2.85798 R6 3.94799 -0.00203 0.00000 -0.06498 -0.06503 3.88295 R7 2.62713 -0.00082 0.00000 -0.01880 -0.01830 2.60884 R8 2.05751 -0.00019 0.00000 -0.00112 -0.00112 2.05639 R9 2.84223 0.00054 0.00000 0.00814 0.00840 2.85064 R10 4.15915 -0.00160 0.00000 0.12128 0.12097 4.28012 R11 2.05270 -0.00002 0.00000 0.00048 0.00048 2.05318 R12 2.09162 -0.00001 0.00000 0.00398 0.00398 2.09560 R13 2.10018 0.00005 0.00000 -0.00546 -0.00546 2.09472 R14 2.91065 -0.00017 0.00000 0.00630 0.00617 2.91682 R15 2.09794 0.00007 0.00000 -0.00233 -0.00233 2.09562 R16 2.09680 0.00004 0.00000 0.00098 0.00098 2.09779 R17 2.65508 -0.00272 0.00000 -0.04467 -0.04474 2.61034 R18 2.03288 -0.00018 0.00000 0.00150 0.00150 2.03439 R19 2.67825 -0.00032 0.00000 0.00577 0.00589 2.68413 R20 2.02455 -0.00022 0.00000 -0.00162 -0.00162 2.02293 R21 2.66260 -0.00049 0.00000 -0.00664 -0.00642 2.65619 R22 2.07734 -0.00001 0.00000 -0.00475 -0.00475 2.07259 R23 2.07264 -0.00008 0.00000 0.00246 0.00246 2.07510 R24 2.73887 0.00010 0.00000 0.00553 0.00515 2.74401 R25 2.74670 0.00033 0.00000 0.00931 0.00886 2.75556 A1 2.05183 -0.00011 0.00000 0.00272 0.00177 2.05360 A2 2.11565 0.00017 0.00000 0.00481 0.00523 2.12088 A3 2.10145 -0.00006 0.00000 -0.00867 -0.00814 2.09331 A4 2.11547 -0.00035 0.00000 -0.03803 -0.03793 2.07754 A5 2.07092 0.00053 0.00000 0.02758 0.02678 2.09770 A6 1.68459 0.00038 0.00000 0.00955 0.00982 1.69441 A7 2.00382 -0.00012 0.00000 -0.00273 -0.00219 2.00163 A8 1.68585 0.00041 0.00000 0.04303 0.04326 1.72911 A9 1.74763 -0.00096 0.00000 -0.02532 -0.02530 1.72233 A10 2.10964 -0.00036 0.00000 -0.01998 -0.01950 2.09014 A11 2.10869 0.00061 0.00000 0.01279 0.01193 2.12062 A12 1.65412 0.00038 0.00000 -0.03828 -0.03834 1.61577 A13 2.00770 -0.00019 0.00000 0.01518 0.01524 2.02295 A14 1.71340 0.00050 0.00000 0.02020 0.01993 1.73333 A15 1.66176 -0.00107 0.00000 -0.00212 -0.00188 1.65988 A16 2.06630 -0.00022 0.00000 -0.00033 -0.00133 2.06496 A17 2.09220 0.00019 0.00000 0.00281 0.00285 2.09505 A18 2.11024 0.00005 0.00000 0.00497 0.00500 2.11524 A19 1.92885 -0.00002 0.00000 -0.01775 -0.01753 1.91133 A20 1.87233 0.00010 0.00000 0.01455 0.01508 1.88741 A21 1.96941 -0.00021 0.00000 -0.00115 -0.00332 1.96610 A22 1.85010 0.00008 0.00000 -0.00066 -0.00072 1.84938 A23 1.93500 -0.00002 0.00000 -0.01616 -0.01578 1.91922 A24 1.90297 0.00010 0.00000 0.02314 0.02353 1.92651 A25 1.96673 -0.00021 0.00000 0.00228 0.00109 1.96782 A26 1.91398 0.00003 0.00000 0.00552 0.00606 1.92004 A27 1.89479 0.00008 0.00000 -0.01432 -0.01410 1.88069 A28 1.93081 0.00001 0.00000 -0.00492 -0.00477 1.92604 A29 1.91356 0.00001 0.00000 0.00414 0.00466 1.91822 A30 1.83930 0.00010 0.00000 0.00744 0.00728 1.84658 A31 1.90081 0.00034 0.00000 0.02050 0.02004 1.92085 A32 1.57298 0.00020 0.00000 -0.00192 -0.00331 1.56967 A33 1.79099 -0.00142 0.00000 -0.02396 -0.02188 1.76912 A34 2.27399 -0.00029 0.00000 0.03198 0.03297 2.30695 A35 1.89738 0.00094 0.00000 0.01726 0.01424 1.91163 A36 1.93981 -0.00030 0.00000 -0.05325 -0.05181 1.88800 A37 1.85948 0.00037 0.00000 -0.01502 -0.01527 1.84422 A38 1.49273 0.00034 0.00000 -0.03873 -0.03855 1.45417 A39 1.78658 -0.00095 0.00000 0.00667 0.00826 1.79484 A40 2.32433 -0.00055 0.00000 0.01031 0.01039 2.33472 A41 1.91071 0.00027 0.00000 0.00455 0.00137 1.91207 A42 1.94940 0.00029 0.00000 0.01025 0.01149 1.96089 A43 2.02294 0.00000 0.00000 0.00141 0.00130 2.02423 A44 1.88998 -0.00002 0.00000 0.00259 0.00476 1.89474 A45 1.88731 -0.00001 0.00000 -0.00356 -0.00049 1.88682 A46 1.89904 0.00002 0.00000 -0.00141 0.00053 1.89957 A47 1.89521 0.00016 0.00000 0.00186 0.00292 1.89813 A48 1.86311 -0.00017 0.00000 -0.00111 -0.01017 1.85294 A49 1.87732 -0.00070 0.00000 -0.00737 -0.01837 1.85895 A50 1.87337 -0.00027 0.00000 0.00666 -0.00461 1.86876 D1 -2.96227 -0.00007 0.00000 -0.03590 -0.03583 -2.99810 D2 0.65250 -0.00018 0.00000 -0.00416 -0.00475 0.64775 D3 -1.18570 0.00058 0.00000 0.01238 0.01176 -1.17394 D4 -0.00065 -0.00011 0.00000 -0.04393 -0.04367 -0.04432 D5 -2.66906 -0.00021 0.00000 -0.01219 -0.01259 -2.68165 D6 1.77592 0.00054 0.00000 0.00435 0.00392 1.77985 D7 0.00052 -0.00009 0.00000 -0.06348 -0.06364 -0.06312 D8 2.96195 0.00005 0.00000 -0.01699 -0.01686 2.94510 D9 -2.96264 -0.00008 0.00000 -0.05696 -0.05735 -3.02000 D10 -0.00121 0.00005 0.00000 -0.01047 -0.01057 -0.01178 D11 -2.87112 0.00055 0.00000 0.13259 0.13289 -2.73823 D12 1.40271 0.00042 0.00000 0.13445 0.13459 1.53730 D13 -0.69348 0.00035 0.00000 0.09671 0.09689 -0.59659 D14 0.71431 0.00053 0.00000 0.17242 0.17261 0.88692 D15 -1.29505 0.00039 0.00000 0.17428 0.17431 -1.12074 D16 2.89195 0.00033 0.00000 0.13655 0.13660 3.02855 D17 -1.06916 0.00058 0.00000 0.13720 0.13704 -0.93212 D18 -3.07853 0.00045 0.00000 0.13906 0.13875 -2.93978 D19 1.10847 0.00039 0.00000 0.10133 0.10104 1.20951 D20 1.02309 -0.00017 0.00000 0.00745 0.00801 1.03110 D21 -1.30134 -0.00006 0.00000 -0.03366 -0.03410 -1.33544 D22 3.03193 0.00034 0.00000 0.02378 0.02149 3.05342 D23 -3.12102 -0.00037 0.00000 -0.02064 -0.01915 -3.14018 D24 0.83774 -0.00025 0.00000 -0.06175 -0.06127 0.77647 D25 -1.11218 0.00015 0.00000 -0.00430 -0.00568 -1.11786 D26 -1.08374 -0.00060 0.00000 -0.01791 -0.01641 -1.10015 D27 2.87502 -0.00048 0.00000 -0.05902 -0.05853 2.81649 D28 0.92510 -0.00008 0.00000 -0.00158 -0.00294 0.92217 D29 2.92384 0.00013 0.00000 0.01901 0.01972 2.94356 D30 -0.03566 -0.00002 0.00000 -0.02775 -0.02739 -0.06305 D31 -0.59216 0.00030 0.00000 0.04739 0.04776 -0.54440 D32 2.73153 0.00015 0.00000 0.00064 0.00066 2.73218 D33 1.13524 -0.00062 0.00000 0.02356 0.02358 1.15882 D34 -1.82426 -0.00078 0.00000 -0.02319 -0.02353 -1.84779 D35 0.49309 -0.00010 0.00000 0.04479 0.04484 0.53793 D36 2.65205 -0.00022 0.00000 0.04412 0.04393 2.69598 D37 -1.63001 -0.00004 0.00000 0.04807 0.04803 -1.58197 D38 -3.00228 0.00001 0.00000 0.06444 0.06481 -2.93747 D39 -0.84332 -0.00010 0.00000 0.06377 0.06390 -0.77942 D40 1.15781 0.00008 0.00000 0.06772 0.06801 1.22582 D41 -1.23002 0.00000 0.00000 0.08887 0.08926 -1.14076 D42 0.92894 -0.00011 0.00000 0.08820 0.08835 1.01729 D43 2.93007 0.00007 0.00000 0.09215 0.09245 3.02253 D44 -1.01002 0.00002 0.00000 -0.00247 -0.00364 -1.01366 D45 1.32601 -0.00039 0.00000 -0.00725 -0.00668 1.31933 D46 -3.01553 -0.00002 0.00000 -0.00468 -0.00283 -3.01836 D47 3.14118 0.00021 0.00000 0.02275 0.02141 -3.12060 D48 -0.80598 -0.00020 0.00000 0.01796 0.01837 -0.78762 D49 1.13567 0.00017 0.00000 0.02054 0.02222 1.15788 D50 1.11217 0.00053 0.00000 0.00414 0.00259 1.11476 D51 -2.83500 0.00013 0.00000 -0.00065 -0.00045 -2.83544 D52 -0.89335 0.00049 0.00000 0.00193 0.00340 -0.88994 D53 0.12622 -0.00014 0.00000 -0.10706 -0.10679 0.01943 D54 -2.02338 -0.00004 0.00000 -0.11223 -0.11191 -2.13529 D55 2.23864 -0.00017 0.00000 -0.12086 -0.12074 2.11790 D56 2.30050 -0.00034 0.00000 -0.14389 -0.14387 2.15663 D57 0.15090 -0.00024 0.00000 -0.14906 -0.14899 0.00191 D58 -1.87026 -0.00037 0.00000 -0.15769 -0.15782 -2.02809 D59 -1.95227 -0.00020 0.00000 -0.14017 -0.14001 -2.09228 D60 2.18131 -0.00010 0.00000 -0.14534 -0.14513 2.03618 D61 0.16015 -0.00023 0.00000 -0.15397 -0.15396 0.00619 D62 -0.00245 -0.00006 0.00000 -0.00942 -0.00927 -0.01172 D63 -1.74111 -0.00068 0.00000 0.05689 0.05712 -1.68399 D64 1.91733 -0.00085 0.00000 -0.00701 -0.00658 1.91075 D65 1.86614 0.00037 0.00000 0.02792 0.02837 1.89451 D66 0.12748 -0.00024 0.00000 0.09423 0.09476 0.22224 D67 -2.49727 -0.00041 0.00000 0.03033 0.03107 -2.46620 D68 -1.94129 0.00096 0.00000 -0.00020 -0.00097 -1.94226 D69 2.60324 0.00035 0.00000 0.06612 0.06542 2.66865 D70 -0.02151 0.00017 0.00000 0.00222 0.00173 -0.01979 D71 -2.03623 0.00020 0.00000 0.13720 0.13856 -1.89767 D72 -0.02490 0.00028 0.00000 0.15593 0.15634 0.13144 D73 2.58709 0.00064 0.00000 0.16290 0.16282 2.74991 D74 2.02673 -0.00049 0.00000 -0.17084 -0.17169 1.85504 D75 0.05893 -0.00056 0.00000 -0.15881 -0.15890 -0.09997 D76 -2.68438 -0.00042 0.00000 -0.20847 -0.20831 -2.89270 D77 -1.96844 -0.00053 0.00000 -0.24609 -0.24377 -2.21220 D78 2.10215 -0.00052 0.00000 -0.24866 -0.24897 1.85319 D79 0.05995 -0.00063 0.00000 -0.24952 -0.24724 -0.18729 D80 1.95748 0.00062 0.00000 0.25080 0.24981 2.20730 D81 -2.11742 0.00072 0.00000 0.25141 0.25303 -1.86440 D82 -0.07269 0.00074 0.00000 0.25012 0.24973 0.17704 Item Value Threshold Converged? Maximum Force 0.002725 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.676093 0.001800 NO RMS Displacement 0.103826 0.001200 NO Predicted change in Energy=-2.999191D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.771214 0.053817 0.087086 2 6 0 -0.794348 -0.589990 0.836093 3 6 0 -0.841595 2.118782 0.865502 4 6 0 -1.764460 1.462237 0.076104 5 1 0 -2.404859 -0.489486 -0.604373 6 1 0 -0.692655 -1.672953 0.754453 7 1 0 -0.687602 3.188705 0.740131 8 1 0 -2.385543 2.003576 -0.632190 9 6 0 -0.346597 -0.011565 2.159809 10 1 0 0.670021 -0.382904 2.401360 11 1 0 -1.012274 -0.408032 2.952536 12 6 0 -0.359844 1.531864 2.168956 13 1 0 0.648153 1.924806 2.412499 14 1 0 -1.030141 1.899327 2.973938 15 6 0 0.815725 -0.026182 -0.309274 16 6 0 0.903180 1.351518 -0.358030 17 6 0 2.574579 0.599705 1.037177 18 1 0 0.544871 -0.759919 -1.049026 19 1 0 0.574215 2.090042 -1.059678 20 1 0 3.639910 0.541065 0.783151 21 1 0 2.337208 0.643606 2.108410 22 8 0 1.896537 -0.543851 0.453188 23 8 0 2.017352 1.778760 0.384789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389160 0.000000 3 C 2.394620 2.709344 0.000000 4 C 1.408480 2.393813 1.380536 0.000000 5 H 1.083882 2.163051 3.377483 2.163882 0.000000 6 H 2.142522 1.090786 3.796283 3.382061 2.485687 7 H 3.380563 3.781420 1.088194 2.140384 4.276184 8 H 2.167099 3.378512 2.154096 1.086495 2.493292 9 C 2.515946 1.512376 2.541383 2.919633 3.479303 10 H 3.392081 2.153444 3.301859 3.839018 4.301241 11 H 3.000016 2.135400 3.281712 3.512486 3.820671 12 C 2.917322 2.543144 1.508492 2.521472 3.994908 13 H 3.842067 3.300010 2.156426 3.390193 4.924551 14 H 3.505568 3.289784 2.128194 3.021211 4.516701 15 C 2.618349 2.054771 2.954264 3.003541 3.267093 16 C 3.005751 2.842004 2.264942 2.705001 3.793824 17 C 4.481805 3.578475 3.742635 4.527127 5.354982 18 H 2.705026 2.318634 3.724866 3.396602 2.995290 19 H 3.310939 3.556612 2.389909 2.674610 3.966882 20 H 5.477424 4.576542 4.751827 5.527720 6.287010 21 H 4.616571 3.598221 3.718299 4.650172 5.579452 22 O 3.734117 2.718384 3.841482 4.191596 4.429830 23 O 4.173402 3.704094 2.918951 3.807567 5.067477 6 7 8 9 10 6 H 0.000000 7 H 4.861681 0.000000 8 H 4.278494 2.484109 0.000000 9 C 2.203405 3.517598 4.001668 0.000000 10 H 2.496681 4.166439 4.922823 1.108942 0.000000 11 H 2.556121 4.235170 4.533429 1.108480 1.770465 12 C 3.518868 2.212258 3.488894 1.543513 2.186544 13 H 4.182195 2.485657 4.298795 2.191555 2.307841 14 H 4.219146 2.601869 3.853847 2.186675 2.902926 15 C 2.473576 3.700910 3.804248 2.729026 2.737886 16 C 3.596072 2.666795 3.363932 3.124013 3.267540 17 C 3.989953 4.175282 5.418529 3.188609 2.540444 18 H 2.370156 4.506850 4.049442 3.413411 3.473178 19 H 4.365336 2.457347 2.991721 3.953448 4.254812 20 H 4.865575 5.073382 6.359891 4.253567 3.506075 21 H 4.047186 4.183203 5.627147 2.763096 1.979660 22 O 2.840694 4.548855 5.099376 2.868368 2.307730 23 O 4.403987 3.070991 4.524408 3.456040 3.248792 11 12 13 14 15 11 H 0.000000 12 C 2.191543 0.000000 13 H 2.913897 1.108952 0.000000 14 H 2.307528 1.110100 1.769896 0.000000 15 C 3.758563 3.154536 3.352981 4.230164 0.000000 16 C 4.210087 2.830797 2.840691 3.890994 1.381334 17 C 4.189230 3.280348 2.712659 4.293491 2.301789 18 H 4.308252 4.052924 4.381846 5.073115 1.076552 19 H 4.985498 3.407067 3.476892 4.345157 2.258282 20 H 5.220138 4.347433 3.676972 5.334211 3.080777 21 H 3.610751 2.840204 2.141694 3.696622 2.934063 22 O 3.837496 3.513362 3.389931 4.570421 1.420382 23 O 4.533654 2.982494 2.451049 4.000680 2.276718 16 17 18 19 20 16 C 0.000000 17 C 2.303346 0.000000 18 H 2.250339 3.212559 0.000000 19 H 1.070488 3.258736 2.850132 0.000000 20 H 3.073894 1.096767 3.824748 3.897927 0.000000 21 H 2.939541 1.098095 3.892526 3.903473 1.861145 22 O 2.288506 1.452069 2.032322 3.312807 2.079728 23 O 1.405594 1.458179 3.266330 2.065435 2.079249 21 22 23 21 H 0.000000 22 O 2.084228 0.000000 23 O 2.088481 2.326757 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.971322 0.820832 -0.632564 2 6 0 0.977455 1.349864 0.181142 3 6 0 1.206966 -1.346124 0.041428 4 6 0 2.058599 -0.581520 -0.730572 5 1 0 2.545181 1.446902 -1.306005 6 1 0 0.800930 2.426209 0.169526 7 1 0 1.121148 -2.414660 -0.145740 8 1 0 2.692068 -1.035422 -1.487645 9 6 0 0.611133 0.663701 1.478166 10 1 0 -0.420016 0.949088 1.769782 11 1 0 1.273250 1.056779 2.275549 12 6 0 0.728031 -0.872927 1.391337 13 1 0 -0.243254 -1.348161 1.637369 14 1 0 1.446318 -1.241011 2.153506 15 6 0 -0.626304 0.746326 -0.952781 16 6 0 -0.622748 -0.628720 -1.084380 17 6 0 -2.296248 -0.078641 0.399607 18 1 0 -0.428514 1.539978 -1.652753 19 1 0 -0.267179 -1.299476 -1.839100 20 1 0 -3.370545 -0.078292 0.178737 21 1 0 -2.023040 -0.170250 1.459218 22 8 0 -1.714962 1.141790 -0.130639 23 8 0 -1.681985 -1.175343 -0.339454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8913499 1.1087552 1.0377478 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 384.1603683846 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999719 -0.018277 0.007233 -0.013212 Ang= -2.71 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) = -0.388668103301E-02 A.U. after 17 cycles NFock= 16 Conv=0.30D-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 -0.000700548 -0.001320634 -0.001154027 2 6 -0.008671468 -0.002624661 0.005319481 3 6 -0.003547350 0.001863621 0.002380851 4 6 -0.002081990 0.003224748 0.003108891 5 1 0.000063661 -0.000573097 -0.000393713 6 1 0.002200347 -0.001010260 0.000715674 7 1 0.001804421 0.000043210 0.001621553 8 1 0.000574754 -0.000298184 -0.000608377 9 6 0.000113354 0.001762829 -0.002104208 10 1 -0.000696954 -0.001216112 0.001758038 11 1 -0.000429518 0.000801964 -0.000242380 12 6 -0.001356646 -0.000077079 -0.003276009 13 1 -0.000416419 0.000343031 -0.000241638 14 1 0.000008735 -0.000414680 -0.000046140 15 6 0.004513558 -0.017295318 -0.004893832 16 6 0.004407407 0.010265461 -0.002260723 17 6 0.002470494 0.000446396 -0.002989454 18 1 -0.002247655 0.000811150 -0.002238129 19 1 0.000526316 0.000673852 0.000348041 20 1 -0.000222172 0.000011077 -0.000617134 21 1 0.000409852 0.000246824 0.000571059 22 8 0.003007093 0.003840463 0.002245275 23 8 0.000270728 0.000495399 0.002996899 ------------------------------------------------------------------- Cartesian Forces: Max 0.017295318 RMS 0.003273735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012408236 RMS 0.001752402 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07626 -0.00311 0.00155 0.00354 0.00426 Eigenvalues --- 0.01010 0.01222 0.01508 0.01752 0.02085 Eigenvalues --- 0.02253 0.02521 0.02750 0.02893 0.02990 Eigenvalues --- 0.03039 0.03083 0.03357 0.03521 0.03742 Eigenvalues --- 0.03955 0.04295 0.04600 0.05740 0.05967 Eigenvalues --- 0.06048 0.06403 0.06417 0.06544 0.06965 Eigenvalues --- 0.07617 0.08648 0.08736 0.09032 0.09381 Eigenvalues --- 0.09418 0.09655 0.11772 0.13709 0.16464 Eigenvalues --- 0.22438 0.22870 0.23240 0.23838 0.24218 Eigenvalues --- 0.25130 0.25263 0.25771 0.25831 0.25841 Eigenvalues --- 0.26381 0.26868 0.27851 0.28280 0.29121 Eigenvalues --- 0.29247 0.30855 0.31350 0.32265 0.33236 Eigenvalues --- 0.37933 0.47318 0.65242 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D76 D5 1 -0.64977 -0.47591 -0.16017 0.13431 0.13259 D32 D63 D73 D31 D67 1 -0.12995 -0.12373 -0.11935 -0.11876 0.11582 RFO step: Lambda0=6.133307157D-04 Lambda=-4.14354304D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.575 Iteration 1 RMS(Cart)= 0.04371590 RMS(Int)= 0.00254086 Iteration 2 RMS(Cart)= 0.00394439 RMS(Int)= 0.00044479 Iteration 3 RMS(Cart)= 0.00000420 RMS(Int)= 0.00044479 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62513 0.00161 0.00000 0.00425 0.00457 2.62970 R2 2.66164 0.00393 0.00000 -0.01013 -0.00948 2.65216 R3 2.04824 0.00050 0.00000 0.00289 0.00289 2.05113 R4 2.06129 0.00115 0.00000 -0.00333 -0.00333 2.05796 R5 2.85798 -0.00050 0.00000 -0.01244 -0.01246 2.84552 R6 3.88295 0.00899 0.00000 0.11696 0.11673 3.99969 R7 2.60884 0.00073 0.00000 0.00904 0.00934 2.61817 R8 2.05639 0.00011 0.00000 0.00183 0.00183 2.05822 R9 2.85064 -0.00334 0.00000 -0.00500 -0.00479 2.84584 R10 4.28012 0.00529 0.00000 -0.23104 -0.23136 4.04876 R11 2.05318 -0.00008 0.00000 -0.00136 -0.00136 2.05182 R12 2.09560 0.00015 0.00000 0.00197 0.00197 2.09757 R13 2.09472 -0.00020 0.00000 -0.00011 -0.00011 2.09461 R14 2.91682 0.00007 0.00000 -0.00191 -0.00166 2.91516 R15 2.09562 -0.00031 0.00000 -0.00083 -0.00083 2.09479 R16 2.09779 -0.00018 0.00000 0.00092 0.00092 2.09871 R17 2.61034 0.01241 0.00000 0.05253 0.05182 2.66216 R18 2.03439 0.00155 0.00000 -0.00403 -0.00403 2.03036 R19 2.68413 0.00276 0.00000 -0.00740 -0.00738 2.67675 R20 2.02293 0.00008 0.00000 0.00153 0.00153 2.02446 R21 2.65619 0.00166 0.00000 0.01182 0.01193 2.66811 R22 2.07259 -0.00007 0.00000 0.00131 0.00131 2.07390 R23 2.07510 0.00048 0.00000 0.00063 0.00063 2.07573 R24 2.74401 0.00080 0.00000 -0.00042 -0.00061 2.74341 R25 2.75556 -0.00088 0.00000 -0.01167 -0.01178 2.74378 A1 2.05360 -0.00025 0.00000 0.00310 0.00367 2.05727 A2 2.12088 -0.00030 0.00000 -0.00876 -0.00901 2.11188 A3 2.09331 0.00067 0.00000 0.00427 0.00398 2.09730 A4 2.07754 0.00149 0.00000 0.01998 0.01950 2.09704 A5 2.09770 -0.00169 0.00000 0.00007 -0.00132 2.09638 A6 1.69441 -0.00015 0.00000 -0.03087 -0.03050 1.66391 A7 2.00163 0.00013 0.00000 0.01005 0.00969 2.01132 A8 1.72911 -0.00097 0.00000 -0.01303 -0.01310 1.71601 A9 1.72233 0.00126 0.00000 -0.01786 -0.01780 1.70453 A10 2.09014 0.00135 0.00000 0.01260 0.01308 2.10321 A11 2.12062 -0.00140 0.00000 -0.01871 -0.02116 2.09946 A12 1.61577 0.00040 0.00000 0.03977 0.04024 1.65602 A13 2.02295 -0.00016 0.00000 -0.00793 -0.00707 2.01588 A14 1.73333 -0.00136 0.00000 -0.06028 -0.06054 1.67279 A15 1.65988 0.00150 0.00000 0.06008 0.06103 1.72091 A16 2.06496 0.00048 0.00000 -0.00739 -0.00705 2.05791 A17 2.09505 -0.00040 0.00000 0.00419 0.00383 2.09888 A18 2.11524 -0.00008 0.00000 -0.00083 -0.00130 2.11394 A19 1.91133 -0.00001 0.00000 -0.00439 -0.00440 1.90693 A20 1.88741 -0.00021 0.00000 0.00974 0.00973 1.89714 A21 1.96610 0.00090 0.00000 -0.00105 -0.00100 1.96509 A22 1.84938 -0.00025 0.00000 -0.00440 -0.00438 1.84500 A23 1.91922 0.00014 0.00000 0.00566 0.00578 1.92500 A24 1.92651 -0.00065 0.00000 -0.00575 -0.00590 1.92060 A25 1.96782 0.00173 0.00000 -0.00086 -0.00056 1.96726 A26 1.92004 -0.00062 0.00000 0.00650 0.00637 1.92641 A27 1.88069 -0.00058 0.00000 -0.00211 -0.00220 1.87848 A28 1.92604 -0.00009 0.00000 0.00359 0.00356 1.92960 A29 1.91822 -0.00085 0.00000 -0.00353 -0.00371 1.91451 A30 1.84658 0.00029 0.00000 -0.00396 -0.00391 1.84268 A31 1.92085 -0.00243 0.00000 -0.01421 -0.01479 1.90607 A32 1.56967 0.00034 0.00000 -0.03374 -0.03343 1.53623 A33 1.76912 0.00488 0.00000 0.02245 0.02284 1.79196 A34 2.30695 0.00083 0.00000 0.01027 0.00950 2.31646 A35 1.91163 -0.00396 0.00000 -0.01494 -0.01480 1.89683 A36 1.88800 0.00237 0.00000 0.02769 0.02761 1.91560 A37 1.84422 -0.00048 0.00000 0.00976 0.00906 1.85328 A38 1.45417 -0.00098 0.00000 0.04266 0.04307 1.49725 A39 1.79484 0.00231 0.00000 0.01666 0.01695 1.81179 A40 2.33472 0.00129 0.00000 0.00105 -0.00048 2.33424 A41 1.91207 -0.00075 0.00000 -0.00853 -0.00870 1.90337 A42 1.96089 -0.00068 0.00000 -0.02238 -0.02352 1.93737 A43 2.02423 0.00009 0.00000 -0.00018 -0.00019 2.02405 A44 1.89474 0.00005 0.00000 -0.00489 -0.00474 1.89000 A45 1.88682 -0.00018 0.00000 -0.00139 -0.00109 1.88573 A46 1.89957 -0.00043 0.00000 -0.00038 -0.00040 1.89917 A47 1.89813 -0.00066 0.00000 0.00461 0.00444 1.90258 A48 1.85294 0.00127 0.00000 0.00250 0.00219 1.85513 A49 1.85895 0.00235 0.00000 0.01917 0.01893 1.87788 A50 1.86876 0.00140 0.00000 0.00932 0.00920 1.87796 D1 -2.99810 -0.00090 0.00000 0.06577 0.06574 -2.93237 D2 0.64775 -0.00079 0.00000 -0.00357 -0.00381 0.64394 D3 -1.17394 -0.00172 0.00000 0.03719 0.03656 -1.13738 D4 -0.04432 -0.00007 0.00000 0.05788 0.05823 0.01391 D5 -2.68165 0.00004 0.00000 -0.01145 -0.01131 -2.69296 D6 1.77985 -0.00089 0.00000 0.02931 0.02906 1.80890 D7 -0.06312 0.00053 0.00000 0.02117 0.02152 -0.04160 D8 2.94510 0.00049 0.00000 -0.01261 -0.01215 2.93294 D9 -3.02000 -0.00018 0.00000 0.03038 0.03042 -2.98958 D10 -0.01178 -0.00022 0.00000 -0.00340 -0.00325 -0.01503 D11 -2.73823 -0.00081 0.00000 0.02027 0.02009 -2.71813 D12 1.53730 -0.00041 0.00000 0.02249 0.02233 1.55964 D13 -0.59659 -0.00002 0.00000 0.02363 0.02363 -0.57296 D14 0.88692 -0.00111 0.00000 -0.04911 -0.04909 0.83782 D15 -1.12074 -0.00071 0.00000 -0.04688 -0.04685 -1.16759 D16 3.02855 -0.00032 0.00000 -0.04575 -0.04555 2.98300 D17 -0.93212 -0.00069 0.00000 -0.02792 -0.02763 -0.95975 D18 -2.93978 -0.00028 0.00000 -0.02570 -0.02539 -2.96517 D19 1.20951 0.00010 0.00000 -0.02456 -0.02409 1.18543 D20 1.03110 0.00036 0.00000 -0.00797 -0.00791 1.02319 D21 -1.33544 0.00015 0.00000 0.00329 0.00281 -1.33263 D22 3.05342 -0.00266 0.00000 -0.01936 -0.01939 3.03402 D23 -3.14018 0.00164 0.00000 0.00163 0.00192 -3.13825 D24 0.77647 0.00143 0.00000 0.01289 0.01264 0.78911 D25 -1.11786 -0.00139 0.00000 -0.00976 -0.00956 -1.12741 D26 -1.10015 0.00185 0.00000 0.00426 0.00452 -1.09564 D27 2.81649 0.00164 0.00000 0.01552 0.01524 2.83173 D28 0.92217 -0.00117 0.00000 -0.00713 -0.00697 0.91520 D29 2.94356 0.00038 0.00000 -0.00652 -0.00602 2.93753 D30 -0.06305 0.00045 0.00000 0.02728 0.02755 -0.03550 D31 -0.54440 -0.00034 0.00000 -0.05547 -0.05505 -0.59944 D32 2.73218 -0.00027 0.00000 -0.02167 -0.02147 2.71071 D33 1.15882 0.00150 0.00000 0.03786 0.03817 1.19699 D34 -1.84779 0.00156 0.00000 0.07166 0.07174 -1.77605 D35 0.53793 0.00020 0.00000 0.07301 0.07255 0.61048 D36 2.69598 0.00087 0.00000 0.08191 0.08158 2.77756 D37 -1.58197 0.00057 0.00000 0.07944 0.07905 -1.50292 D38 -2.93747 -0.00020 0.00000 0.02981 0.02985 -2.90761 D39 -0.77942 0.00047 0.00000 0.03871 0.03889 -0.74053 D40 1.22582 0.00018 0.00000 0.03624 0.03636 1.26218 D41 -1.14076 -0.00099 0.00000 -0.00875 -0.00873 -1.14949 D42 1.01729 -0.00032 0.00000 0.00015 0.00030 1.01759 D43 3.02253 -0.00062 0.00000 -0.00232 -0.00222 3.02030 D44 -1.01366 -0.00012 0.00000 -0.00603 -0.00693 -1.02059 D45 1.31933 0.00090 0.00000 0.00787 0.00700 1.32632 D46 -3.01836 -0.00007 0.00000 -0.00723 -0.00802 -3.02638 D47 -3.12060 -0.00139 0.00000 -0.01856 -0.01866 -3.13926 D48 -0.78762 -0.00036 0.00000 -0.00466 -0.00473 -0.79234 D49 1.15788 -0.00134 0.00000 -0.01976 -0.01974 1.13814 D50 1.11476 -0.00132 0.00000 -0.01309 -0.01196 1.10280 D51 -2.83544 -0.00029 0.00000 0.00081 0.00197 -2.83347 D52 -0.88994 -0.00127 0.00000 -0.01428 -0.01304 -0.90299 D53 0.01943 0.00015 0.00000 -0.05304 -0.05308 -0.03365 D54 -2.13529 -0.00023 0.00000 -0.06357 -0.06368 -2.19898 D55 2.11790 -0.00003 0.00000 -0.05875 -0.05881 2.05908 D56 2.15663 0.00087 0.00000 -0.05532 -0.05526 2.10137 D57 0.00191 0.00049 0.00000 -0.06585 -0.06586 -0.06395 D58 -2.02809 0.00068 0.00000 -0.06104 -0.06099 -2.08908 D59 -2.09228 0.00027 0.00000 -0.06072 -0.06067 -2.15294 D60 2.03618 -0.00012 0.00000 -0.07125 -0.07127 1.96492 D61 0.00619 0.00008 0.00000 -0.06643 -0.06640 -0.06021 D62 -0.01172 -0.00003 0.00000 0.00340 0.00364 -0.00808 D63 -1.68399 0.00136 0.00000 -0.06794 -0.06760 -1.75159 D64 1.91075 0.00207 0.00000 0.02351 0.02364 1.93439 D65 1.89451 -0.00156 0.00000 -0.05616 -0.05636 1.83815 D66 0.22224 -0.00017 0.00000 -0.12749 -0.12760 0.09464 D67 -2.46620 0.00054 0.00000 -0.03605 -0.03636 -2.50256 D68 -1.94226 -0.00247 0.00000 -0.00800 -0.00812 -1.95038 D69 2.66865 -0.00108 0.00000 -0.07933 -0.07936 2.58929 D70 -0.01979 -0.00037 0.00000 0.01211 0.01188 -0.00791 D71 -1.89767 0.00124 0.00000 -0.01935 -0.01870 -1.91637 D72 0.13144 -0.00068 0.00000 -0.03032 -0.03029 0.10114 D73 2.74991 -0.00133 0.00000 0.00310 0.00297 2.75289 D74 1.85504 0.00154 0.00000 0.02686 0.02632 1.88136 D75 -0.09997 0.00127 0.00000 0.01123 0.01146 -0.08851 D76 -2.89270 0.00125 0.00000 0.07582 0.07497 -2.81773 D77 -2.21220 0.00053 0.00000 0.03713 0.03738 -2.17482 D78 1.85319 0.00068 0.00000 0.04094 0.04110 1.89428 D79 -0.18729 0.00099 0.00000 0.03442 0.03494 -0.15235 D80 2.20730 -0.00082 0.00000 -0.03434 -0.03437 2.17293 D81 -1.86440 -0.00127 0.00000 -0.03244 -0.03238 -1.89678 D82 0.17704 -0.00143 0.00000 -0.02926 -0.02946 0.14758 Item Value Threshold Converged? Maximum Force 0.012408 0.000450 NO RMS Force 0.001752 0.000300 NO Maximum Displacement 0.215549 0.001800 NO RMS Displacement 0.044357 0.001200 NO Predicted change in Energy=-1.884738D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.793151 0.048415 0.100884 2 6 0 -0.843828 -0.618449 0.869364 3 6 0 -0.780162 2.083642 0.836602 4 6 0 -1.741129 1.450456 0.065131 5 1 0 -2.431897 -0.491508 -0.590930 6 1 0 -0.722266 -1.696478 0.774239 7 1 0 -0.573538 3.144456 0.701472 8 1 0 -2.328358 2.001320 -0.663308 9 6 0 -0.386158 -0.033800 2.179368 10 1 0 0.624357 -0.424138 2.421365 11 1 0 -1.051542 -0.403292 2.985179 12 6 0 -0.375384 1.508757 2.168354 13 1 0 0.620158 1.893223 2.468165 14 1 0 -1.085584 1.893436 2.930616 15 6 0 0.814004 -0.018767 -0.301845 16 6 0 0.877179 1.388296 -0.329619 17 6 0 2.605653 0.637518 1.008285 18 1 0 0.515954 -0.749600 -1.030839 19 1 0 0.582555 2.128998 -1.045323 20 1 0 3.657060 0.592980 0.696871 21 1 0 2.425469 0.661582 2.091566 22 8 0 1.914484 -0.507675 0.444022 23 8 0 2.006740 1.813556 0.402993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391576 0.000000 3 C 2.389472 2.703040 0.000000 4 C 1.403462 2.394224 1.385478 0.000000 5 H 1.085412 2.161142 3.376015 2.163055 0.000000 6 H 2.155193 1.089024 3.781079 3.382915 2.497694 7 H 3.381365 3.776334 1.089164 2.153563 4.282994 8 H 2.164318 3.378772 2.157178 1.085777 2.496027 9 C 2.511272 1.505784 2.538074 2.917012 3.474061 10 H 3.384122 2.145234 3.282241 3.829029 4.291753 11 H 3.012173 2.136846 3.297708 3.526840 3.834282 12 C 2.901223 2.536104 1.505955 2.508427 3.980447 13 H 3.851155 3.317818 2.158507 3.397983 4.935590 14 H 3.451397 3.258339 2.124701 2.972705 4.461145 15 C 2.638932 2.116543 2.873596 2.970185 3.292860 16 C 3.018489 2.902835 2.142511 2.648627 3.814699 17 C 4.529890 3.673646 3.685715 4.521607 5.404545 18 H 2.692506 2.340294 3.632426 3.337038 2.991648 19 H 3.359553 3.639926 2.323940 2.663275 4.020006 20 H 5.509678 4.664258 4.683005 5.502255 6.317432 21 H 4.704843 3.717602 3.724683 4.699926 5.667399 22 O 3.764776 2.793112 3.759011 4.164294 4.467932 23 O 4.200734 3.775961 2.833335 3.780544 5.099284 6 7 8 9 10 6 H 0.000000 7 H 4.843765 0.000000 8 H 4.280162 2.499755 0.000000 9 C 2.202693 3.510071 3.999332 0.000000 10 H 2.478965 4.138580 4.910863 1.109984 0.000000 11 H 2.582443 4.246213 4.552349 1.108419 1.768321 12 C 3.512466 2.206018 3.474915 1.542635 2.190795 13 H 4.190160 2.472185 4.302505 2.193056 2.317837 14 H 4.203504 2.606976 3.804263 2.183532 2.924788 15 C 2.516505 3.596929 3.753112 2.756271 2.759740 16 C 3.645897 2.500365 3.280642 3.148553 3.304050 17 C 4.071531 4.060312 5.385039 3.282230 2.655079 18 H 2.384968 4.399042 3.974010 3.410513 3.469205 19 H 4.432565 2.327874 2.938647 4.001841 4.305598 20 H 4.942278 4.940447 6.297518 4.351811 3.633964 21 H 4.147775 4.134135 5.655360 2.897674 2.128747 22 O 2.911143 4.426578 5.052024 2.920434 2.362476 23 O 4.461573 2.918599 4.468257 3.506307 3.315431 11 12 13 14 15 11 H 0.000000 12 C 2.186396 0.000000 13 H 2.887190 1.108515 0.000000 14 H 2.297629 1.110588 1.767319 0.000000 15 C 3.799033 3.138448 3.371385 4.208772 0.000000 16 C 4.232923 2.797014 2.854575 3.838845 1.408755 17 C 4.285613 3.315328 2.765906 4.347174 2.314553 18 H 4.324971 4.016154 4.386159 5.024310 1.074422 19 H 5.032665 3.410288 3.521590 4.318132 2.284563 20 H 5.329151 4.389136 3.748451 5.401247 3.074839 21 H 3.744611 2.927180 2.217637 3.814310 2.964475 22 O 3.907133 3.504684 3.396577 4.576996 1.416476 23 O 4.575499 2.980589 2.488752 3.994712 2.297134 16 17 18 19 20 16 C 0.000000 17 C 2.311121 0.000000 18 H 2.278770 3.232486 0.000000 19 H 1.071296 3.245728 2.879405 0.000000 20 H 3.068216 1.097460 3.828061 3.853203 0.000000 21 H 2.964364 1.098427 3.922639 3.922973 1.861906 22 O 2.295480 1.451748 2.046858 3.308206 2.076522 23 O 1.411904 1.451944 3.293643 2.055584 2.073578 21 22 23 21 H 0.000000 22 O 2.083906 0.000000 23 O 2.086541 2.323425 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 2.017161 0.678928 -0.714803 2 6 0 1.081492 1.353704 0.063454 3 6 0 1.086146 -1.348200 0.141668 4 6 0 1.999882 -0.724245 -0.692188 5 1 0 2.614511 1.205223 -1.452574 6 1 0 0.928639 2.423666 -0.069929 7 1 0 0.901802 -2.418347 0.057525 8 1 0 2.572416 -1.290246 -1.420721 9 6 0 0.690130 0.812508 1.413020 10 1 0 -0.319954 1.187961 1.679161 11 1 0 1.376519 1.230752 2.176261 12 6 0 0.718629 -0.729009 1.464330 13 1 0 -0.254324 -1.124742 1.818678 14 1 0 1.467500 -1.064787 2.212562 15 6 0 -0.604509 0.666567 -1.015898 16 6 0 -0.632490 -0.741564 -0.984671 17 6 0 -2.326557 0.021628 0.389720 18 1 0 -0.353838 1.373804 -1.784898 19 1 0 -0.346866 -1.503726 -1.681237 20 1 0 -3.390041 0.027945 0.118832 21 1 0 -2.103965 0.046456 1.465071 22 8 0 -1.687469 1.159011 -0.247068 23 8 0 -1.721493 -1.163494 -0.191248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8934387 1.1053118 1.0327857 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8534659659 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998466 0.052218 -0.003843 0.018014 Ang= 6.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.467196068860E-02 A.U. after 17 cycles NFock= 16 Conv=0.29D-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 -0.002184106 0.000893783 -0.003422974 2 6 0.002107871 0.000132217 -0.000783849 3 6 0.008018075 0.003730767 0.000562476 4 6 -0.007096376 -0.002708709 -0.002230079 5 1 -0.000355405 -0.000089974 0.000108494 6 1 0.000186301 -0.000750088 0.000943614 7 1 -0.000938970 0.001043228 0.002017580 8 1 -0.000604251 -0.000092816 0.000169080 9 6 0.002106647 0.000864782 0.000399563 10 1 -0.000316281 -0.000251867 0.001122851 11 1 -0.000622175 0.000344596 -0.000244263 12 6 -0.000578049 -0.000178051 0.001169484 13 1 -0.000184102 -0.000080641 -0.000676618 14 1 -0.000007826 -0.000391712 0.000291925 15 6 0.002141216 0.001550722 0.001376377 16 6 -0.002471829 -0.005296419 0.004807104 17 6 0.000054366 -0.000345390 -0.001976235 18 1 0.000024428 0.001855335 -0.001690909 19 1 0.001859704 -0.001331797 -0.002757575 20 1 0.000009572 -0.000148970 -0.000195536 21 1 0.000190653 0.000217179 -0.000072210 22 8 0.000015141 0.000669060 0.000569857 23 8 -0.001354604 0.000364765 0.000511843 ------------------------------------------------------------------- Cartesian Forces: Max 0.008018075 RMS 0.001992410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007304281 RMS 0.000930858 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07934 -0.00061 0.00157 0.00339 0.00469 Eigenvalues --- 0.01012 0.01237 0.01525 0.01746 0.02092 Eigenvalues --- 0.02289 0.02538 0.02810 0.02890 0.03017 Eigenvalues --- 0.03057 0.03084 0.03357 0.03575 0.03764 Eigenvalues --- 0.03961 0.04351 0.04610 0.05740 0.05967 Eigenvalues --- 0.06048 0.06411 0.06438 0.06540 0.06964 Eigenvalues --- 0.07592 0.08676 0.08731 0.09031 0.09375 Eigenvalues --- 0.09397 0.09621 0.11816 0.13749 0.17197 Eigenvalues --- 0.22436 0.22927 0.23253 0.23849 0.24216 Eigenvalues --- 0.25130 0.25279 0.25787 0.25832 0.25841 Eigenvalues --- 0.26383 0.26870 0.27872 0.28263 0.29185 Eigenvalues --- 0.29339 0.30956 0.31356 0.32281 0.33215 Eigenvalues --- 0.38115 0.47430 0.65262 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D76 D63 1 -0.60071 -0.53328 -0.17728 0.15440 -0.14315 D32 D31 D5 A38 D35 1 -0.13160 -0.13053 0.12540 0.12173 0.11526 RFO step: Lambda0=8.379032507D-05 Lambda=-2.06740892D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.723 Iteration 1 RMS(Cart)= 0.04782271 RMS(Int)= 0.00247105 Iteration 2 RMS(Cart)= 0.00318899 RMS(Int)= 0.00099089 Iteration 3 RMS(Cart)= 0.00000636 RMS(Int)= 0.00099088 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62970 0.00370 0.00000 -0.00561 -0.00502 2.62468 R2 2.65216 -0.00083 0.00000 -0.00273 -0.00153 2.65063 R3 2.05113 0.00018 0.00000 0.00303 0.00303 2.05416 R4 2.05796 0.00068 0.00000 -0.00557 -0.00557 2.05239 R5 2.84552 0.00188 0.00000 -0.00263 -0.00294 2.84258 R6 3.99969 0.00015 0.00000 0.20829 0.20796 4.20764 R7 2.61817 0.00730 0.00000 0.05189 0.05243 2.67060 R8 2.05822 0.00059 0.00000 0.00135 0.00135 2.05958 R9 2.84584 0.00040 0.00000 0.00739 0.00698 2.85282 R10 4.04876 0.00068 0.00000 -0.09093 -0.09075 3.95801 R11 2.05182 0.00017 0.00000 -0.00259 -0.00259 2.04923 R12 2.09757 0.00005 0.00000 0.00160 0.00160 2.09917 R13 2.09461 0.00008 0.00000 0.00184 0.00184 2.09645 R14 2.91516 -0.00037 0.00000 -0.00275 -0.00371 2.91145 R15 2.09479 -0.00038 0.00000 -0.00266 -0.00266 2.09213 R16 2.09871 0.00007 0.00000 0.00186 0.00186 2.10057 R17 2.66216 -0.00334 0.00000 -0.07158 -0.07137 2.59079 R18 2.03036 -0.00012 0.00000 -0.00653 -0.00653 2.02384 R19 2.67675 -0.00022 0.00000 -0.01686 -0.01663 2.66012 R20 2.02446 0.00041 0.00000 0.01431 0.01431 2.03877 R21 2.66811 -0.00091 0.00000 0.01599 0.01608 2.68419 R22 2.07390 0.00007 0.00000 0.00253 0.00253 2.07643 R23 2.07573 -0.00010 0.00000 -0.00201 -0.00201 2.07371 R24 2.74341 -0.00108 0.00000 0.00586 0.00554 2.74894 R25 2.74378 -0.00086 0.00000 -0.00529 -0.00569 2.73808 A1 2.05727 -0.00039 0.00000 0.00538 0.00492 2.06219 A2 2.11188 0.00028 0.00000 -0.00274 -0.00251 2.10936 A3 2.09730 0.00017 0.00000 -0.00349 -0.00325 2.09404 A4 2.09704 -0.00042 0.00000 0.01973 0.01965 2.11669 A5 2.09638 0.00043 0.00000 0.02081 0.01901 2.11539 A6 1.66391 0.00143 0.00000 -0.00044 -0.00063 1.66328 A7 2.01132 -0.00021 0.00000 -0.00467 -0.00707 2.00425 A8 1.71601 0.00023 0.00000 -0.01445 -0.01484 1.70116 A9 1.70453 -0.00125 0.00000 -0.07195 -0.07100 1.63353 A10 2.10321 0.00002 0.00000 0.01106 0.01019 2.11341 A11 2.09946 -0.00004 0.00000 -0.03397 -0.03513 2.06433 A12 1.65602 0.00059 0.00000 0.04353 0.04372 1.69974 A13 2.01588 -0.00031 0.00000 -0.00271 -0.00345 2.01243 A14 1.67279 0.00155 0.00000 0.01603 0.01564 1.68843 A15 1.72091 -0.00125 0.00000 0.00734 0.00818 1.72909 A16 2.05791 -0.00080 0.00000 -0.00115 -0.00186 2.05605 A17 2.09888 0.00002 0.00000 0.00120 0.00128 2.10015 A18 2.11394 0.00070 0.00000 -0.00548 -0.00543 2.10851 A19 1.90693 0.00027 0.00000 -0.00241 -0.00188 1.90504 A20 1.89714 -0.00019 0.00000 0.00146 0.00162 1.89876 A21 1.96509 0.00030 0.00000 0.00775 0.00663 1.97172 A22 1.84500 -0.00006 0.00000 -0.00119 -0.00136 1.84364 A23 1.92500 -0.00013 0.00000 0.00140 0.00156 1.92656 A24 1.92060 -0.00021 0.00000 -0.00757 -0.00708 1.91352 A25 1.96726 0.00009 0.00000 0.00104 -0.00028 1.96698 A26 1.92641 -0.00015 0.00000 0.00355 0.00376 1.93017 A27 1.87848 0.00012 0.00000 -0.00397 -0.00344 1.87504 A28 1.92960 -0.00008 0.00000 0.00568 0.00613 1.93573 A29 1.91451 -0.00013 0.00000 -0.01036 -0.01006 1.90445 A30 1.84268 0.00016 0.00000 0.00378 0.00360 1.84628 A31 1.90607 -0.00017 0.00000 -0.03812 -0.03831 1.86775 A32 1.53623 0.00080 0.00000 -0.03068 -0.03015 1.50608 A33 1.79196 0.00008 0.00000 -0.03433 -0.03294 1.75901 A34 2.31646 -0.00106 0.00000 0.01936 0.01695 2.33341 A35 1.89683 0.00021 0.00000 0.02932 0.02692 1.92375 A36 1.91560 0.00045 0.00000 0.01159 0.01015 1.92575 A37 1.85328 0.00136 0.00000 0.05348 0.05347 1.90675 A38 1.49725 0.00050 0.00000 0.05441 0.05502 1.55227 A39 1.81179 -0.00086 0.00000 -0.04694 -0.04619 1.76560 A40 2.33424 -0.00109 0.00000 -0.02109 -0.02492 2.30932 A41 1.90337 0.00049 0.00000 0.00496 0.00439 1.90777 A42 1.93737 -0.00009 0.00000 -0.02390 -0.02360 1.91378 A43 2.02405 0.00001 0.00000 0.00027 0.00020 2.02425 A44 1.89000 -0.00011 0.00000 -0.00163 -0.00088 1.88912 A45 1.88573 0.00019 0.00000 0.00540 0.00611 1.89184 A46 1.89917 0.00028 0.00000 -0.00755 -0.00645 1.89272 A47 1.90258 -0.00015 0.00000 -0.00418 -0.00302 1.89955 A48 1.85513 -0.00024 0.00000 0.00868 0.00454 1.85968 A49 1.87788 -0.00024 0.00000 -0.00778 -0.01221 1.86567 A50 1.87796 -0.00018 0.00000 -0.00544 -0.01019 1.86777 D1 -2.93237 -0.00071 0.00000 0.03728 0.03766 -2.89470 D2 0.64394 -0.00015 0.00000 -0.05588 -0.05624 0.58770 D3 -1.13738 0.00035 0.00000 0.02448 0.02413 -1.11325 D4 0.01391 -0.00035 0.00000 0.03202 0.03249 0.04640 D5 -2.69296 0.00022 0.00000 -0.06115 -0.06142 -2.75438 D6 1.80890 0.00071 0.00000 0.01922 0.01895 1.82785 D7 -0.04160 0.00061 0.00000 0.03827 0.03832 -0.00329 D8 2.93294 0.00018 0.00000 0.00161 0.00171 2.93466 D9 -2.98958 0.00023 0.00000 0.04341 0.04337 -2.94621 D10 -0.01503 -0.00020 0.00000 0.00676 0.00677 -0.00827 D11 -2.71813 -0.00085 0.00000 0.08402 0.08434 -2.63380 D12 1.55964 -0.00082 0.00000 0.08593 0.08608 1.64572 D13 -0.57296 -0.00062 0.00000 0.08939 0.08954 -0.48342 D14 0.83782 -0.00025 0.00000 -0.01023 -0.00980 0.82802 D15 -1.16759 -0.00023 0.00000 -0.00833 -0.00805 -1.17565 D16 2.98300 -0.00002 0.00000 -0.00486 -0.00460 2.97840 D17 -0.95975 0.00018 0.00000 0.04432 0.04351 -0.91624 D18 -2.96517 0.00021 0.00000 0.04623 0.04525 -2.91991 D19 1.18543 0.00041 0.00000 0.04970 0.04871 1.23413 D20 1.02319 0.00025 0.00000 -0.00294 -0.00316 1.02003 D21 -1.33263 0.00110 0.00000 0.00122 0.00069 -1.33195 D22 3.03402 0.00045 0.00000 -0.00220 -0.00283 3.03119 D23 -3.13825 0.00019 0.00000 0.01440 0.01399 -3.12426 D24 0.78911 0.00105 0.00000 0.01856 0.01784 0.80695 D25 -1.12741 0.00040 0.00000 0.01514 0.01432 -1.11310 D26 -1.09564 -0.00027 0.00000 -0.01045 -0.01037 -1.10600 D27 2.83173 0.00059 0.00000 -0.00628 -0.00652 2.82521 D28 0.91520 -0.00006 0.00000 -0.00971 -0.01004 0.90516 D29 2.93753 0.00027 0.00000 0.02632 0.02681 2.96435 D30 -0.03550 0.00077 0.00000 0.06263 0.06293 0.02743 D31 -0.59944 -0.00079 0.00000 -0.04932 -0.04883 -0.64827 D32 2.71071 -0.00029 0.00000 -0.01301 -0.01272 2.69799 D33 1.19699 -0.00192 0.00000 -0.02126 -0.02154 1.17545 D34 -1.77605 -0.00141 0.00000 0.01505 0.01458 -1.76147 D35 0.61048 0.00051 0.00000 0.08512 0.08472 0.69519 D36 2.77756 0.00035 0.00000 0.09600 0.09543 2.87299 D37 -1.50292 0.00053 0.00000 0.10013 0.09975 -1.40317 D38 -2.90761 -0.00043 0.00000 0.01655 0.01687 -2.89074 D39 -0.74053 -0.00059 0.00000 0.02744 0.02759 -0.71294 D40 1.26218 -0.00041 0.00000 0.03156 0.03191 1.29408 D41 -1.14949 0.00061 0.00000 0.03785 0.03798 -1.11151 D42 1.01759 0.00045 0.00000 0.04874 0.04869 1.06629 D43 3.02030 0.00063 0.00000 0.05286 0.05301 3.07331 D44 -1.02059 0.00016 0.00000 0.02416 0.02336 -0.99723 D45 1.32632 -0.00057 0.00000 0.02978 0.03208 1.35841 D46 -3.02638 -0.00056 0.00000 0.01730 0.01844 -3.00794 D47 -3.13926 -0.00021 0.00000 0.00281 0.00122 -3.13804 D48 -0.79234 -0.00095 0.00000 0.00842 0.00994 -0.78240 D49 1.13814 -0.00094 0.00000 -0.00406 -0.00370 1.13444 D50 1.10280 0.00001 0.00000 0.00063 -0.00049 1.10231 D51 -2.83347 -0.00073 0.00000 0.00625 0.00823 -2.82524 D52 -0.90299 -0.00072 0.00000 -0.00623 -0.00540 -0.90839 D53 -0.03365 -0.00006 0.00000 -0.10652 -0.10689 -0.14054 D54 -2.19898 0.00013 0.00000 -0.11624 -0.11632 -2.31530 D55 2.05908 0.00006 0.00000 -0.11801 -0.11826 1.94082 D56 2.10137 0.00040 0.00000 -0.10317 -0.10351 1.99787 D57 -0.06395 0.00059 0.00000 -0.11290 -0.11294 -0.17689 D58 -2.08908 0.00052 0.00000 -0.11466 -0.11488 -2.20396 D59 -2.15294 0.00012 0.00000 -0.10828 -0.10843 -2.26137 D60 1.96492 0.00032 0.00000 -0.11800 -0.11785 1.84706 D61 -0.06021 0.00024 0.00000 -0.11977 -0.11980 -0.18001 D62 -0.00808 0.00040 0.00000 -0.00238 -0.00244 -0.01052 D63 -1.75159 -0.00122 0.00000 -0.12669 -0.12537 -1.87696 D64 1.93439 0.00029 0.00000 -0.02819 -0.02763 1.90676 D65 1.83815 0.00075 0.00000 -0.07660 -0.07771 1.76044 D66 0.09464 -0.00087 0.00000 -0.20091 -0.20064 -0.10600 D67 -2.50256 0.00064 0.00000 -0.10241 -0.10290 -2.60547 D68 -1.95038 0.00029 0.00000 0.04197 0.04201 -1.90837 D69 2.58929 -0.00134 0.00000 -0.08233 -0.08092 2.50838 D70 -0.00791 0.00017 0.00000 0.01617 0.01682 0.00891 D71 -1.91637 -0.00016 0.00000 -0.06850 -0.06805 -1.98442 D72 0.10114 -0.00022 0.00000 -0.11620 -0.11674 -0.01559 D73 2.75289 -0.00116 0.00000 -0.02519 -0.02531 2.72758 D74 1.88136 0.00129 0.00000 0.13013 0.13011 2.01147 D75 -0.08851 -0.00005 0.00000 0.08983 0.09003 0.00153 D76 -2.81773 0.00148 0.00000 0.16581 0.16723 -2.65049 D77 -2.17482 0.00020 0.00000 0.15890 0.15935 -2.01547 D78 1.89428 0.00007 0.00000 0.16472 0.16396 2.05825 D79 -0.15235 0.00024 0.00000 0.16879 0.16834 0.01599 D80 2.17293 -0.00028 0.00000 -0.15361 -0.15412 2.01881 D81 -1.89678 -0.00025 0.00000 -0.15242 -0.15176 -2.04854 D82 0.14758 -0.00012 0.00000 -0.15872 -0.15841 -0.01084 Item Value Threshold Converged? Maximum Force 0.007304 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.267231 0.001800 NO RMS Displacement 0.048334 0.001200 NO Predicted change in Energy=-1.484892D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.841692 0.046894 0.109357 2 6 0 -0.912515 -0.628903 0.889760 3 6 0 -0.755289 2.082659 0.808792 4 6 0 -1.769569 1.446741 0.057769 5 1 0 -2.480990 -0.490084 -0.586742 6 1 0 -0.770368 -1.701484 0.795251 7 1 0 -0.543912 3.144452 0.683270 8 1 0 -2.343261 1.997837 -0.679190 9 6 0 -0.384593 -0.031594 2.165384 10 1 0 0.644808 -0.408235 2.345448 11 1 0 -0.992817 -0.406519 3.014057 12 6 0 -0.398864 1.509000 2.158943 13 1 0 0.569237 1.914572 2.511051 14 1 0 -1.159578 1.869048 2.885076 15 6 0 0.857483 0.003927 -0.303693 16 6 0 0.879441 1.374694 -0.292723 17 6 0 2.636916 0.638256 1.007442 18 1 0 0.545756 -0.725275 -1.023459 19 1 0 0.661661 2.110660 -1.050934 20 1 0 3.652986 0.614839 0.589814 21 1 0 2.566882 0.626675 2.102506 22 8 0 1.904402 -0.505838 0.487285 23 8 0 1.964492 1.820607 0.508148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388920 0.000000 3 C 2.411186 2.717323 0.000000 4 C 1.402653 2.394796 1.413221 0.000000 5 H 1.087015 2.158574 3.397729 2.161667 0.000000 6 H 2.162177 1.086079 3.784197 3.384317 2.510702 7 H 3.407121 3.796935 1.089881 2.185340 4.309878 8 H 2.163228 3.377632 2.177829 1.084406 2.493444 9 C 2.521219 1.504226 2.539257 2.923299 3.489884 10 H 3.374896 2.143123 3.244401 3.808363 4.286613 11 H 3.059976 2.137414 3.334010 3.574571 3.897100 12 C 2.901777 2.538758 1.509646 2.509510 3.983763 13 H 3.881872 3.360571 2.163401 3.421618 4.968155 14 H 3.389711 3.206569 2.126037 2.923029 4.400585 15 C 2.730934 2.226589 2.856534 3.018902 3.386675 16 C 3.054388 2.936626 2.094491 2.673067 3.854392 17 C 4.605887 3.770677 3.692264 4.579589 5.477914 18 H 2.753075 2.407539 3.596436 3.353720 3.067120 19 H 3.445604 3.708036 2.338186 2.753342 4.105557 20 H 5.544807 4.741378 4.651380 5.511736 6.342776 21 H 4.872813 3.892741 3.851026 4.863976 5.827539 22 O 3.805465 2.848184 3.725270 4.182716 4.515025 23 O 4.218071 3.797749 2.748866 3.779660 5.128390 6 7 8 9 10 6 H 0.000000 7 H 4.852517 0.000000 8 H 4.281698 2.531537 0.000000 9 C 2.194224 3.508463 4.005817 0.000000 10 H 2.465426 4.098472 4.885301 1.110832 0.000000 11 H 2.578666 4.271239 4.609197 1.109392 1.768858 12 C 3.507831 2.207567 3.474858 1.540674 2.190851 13 H 4.220707 2.468296 4.320557 2.194730 2.329929 14 H 4.155424 2.617947 3.757882 2.175086 2.955170 15 C 2.601154 3.577835 3.789649 2.764119 2.689434 16 C 3.656286 2.471951 3.305067 3.101245 3.192779 17 C 4.138719 4.062484 5.430962 3.304398 2.617995 18 H 2.448034 4.367504 3.985007 3.393443 3.385241 19 H 4.471191 2.351509 3.029931 4.003574 4.228537 20 H 4.997361 4.901186 6.283155 4.382048 3.630160 21 H 4.273930 4.246230 5.807531 3.024644 2.196457 22 O 2.945982 4.399690 5.066724 2.877572 2.246969 23 O 4.468446 2.841711 4.471903 3.419836 3.175684 11 12 13 14 15 11 H 0.000000 12 C 2.180187 0.000000 13 H 2.842620 1.107107 0.000000 14 H 2.285312 1.111571 1.769398 0.000000 15 C 3.820935 3.147734 3.414152 4.208974 0.000000 16 C 4.196769 2.768170 2.872080 3.807938 1.370987 17 C 4.277035 3.361563 2.857467 4.410638 2.299528 18 H 4.332475 4.001496 4.411587 4.991525 1.070968 19 H 5.059411 3.433659 3.568575 4.343669 2.243890 20 H 5.338878 4.436122 3.858752 5.477412 2.997733 21 H 3.817050 3.094726 2.411674 4.005298 3.016563 22 O 3.845559 3.486982 3.425884 4.558230 1.407674 23 O 4.470498 2.899598 2.442783 3.925805 2.277033 16 17 18 19 20 16 C 0.000000 17 C 2.306836 0.000000 18 H 2.248375 3.218187 0.000000 19 H 1.078869 3.210377 2.838436 0.000000 20 H 3.008123 1.098799 3.748791 3.725260 0.000000 21 H 3.023924 1.097363 3.960350 3.971935 1.862257 22 O 2.279333 1.454679 2.043629 3.279724 2.079417 23 O 1.420411 1.448932 3.292438 2.052373 2.076429 21 22 23 21 H 0.000000 22 O 2.080962 0.000000 23 O 2.080944 2.327314 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 2.073388 0.676720 -0.677271 2 6 0 1.148652 1.358285 0.103391 3 6 0 1.040967 -1.356903 0.105228 4 6 0 2.026626 -0.725124 -0.686304 5 1 0 2.687272 1.204404 -1.402734 6 1 0 0.984264 2.424821 -0.019270 7 1 0 0.847028 -2.425631 0.015506 8 1 0 2.594604 -1.287262 -1.419338 9 6 0 0.659732 0.789516 1.407291 10 1 0 -0.372479 1.152482 1.598979 11 1 0 1.278922 1.200468 2.230987 12 6 0 0.702961 -0.750075 1.445580 13 1 0 -0.249489 -1.162629 1.830710 14 1 0 1.485819 -1.074500 2.164934 15 6 0 -0.634395 0.658165 -1.031630 16 6 0 -0.630213 -0.711847 -0.980107 17 6 0 -2.372847 0.030614 0.336507 18 1 0 -0.352089 1.371278 -1.779122 19 1 0 -0.414967 -1.465868 -1.721106 20 1 0 -3.397945 0.023097 -0.059063 21 1 0 -2.279450 0.075926 1.428948 22 8 0 -1.673460 1.171963 -0.232943 23 8 0 -1.689128 -1.153550 -0.142750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9134787 1.0976691 1.0216484 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6053513429 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.004715 0.004878 0.003109 Ang= -0.86 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) = -0.359514644543E-02 A.U. after 17 cycles NFock= 16 Conv=0.28D-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 0.005817502 -0.007052262 0.001368960 2 6 -0.005388241 0.002100188 -0.000015473 3 6 -0.018455113 -0.009290485 -0.006953489 4 6 0.016260459 0.015530939 0.008605372 5 1 -0.000363353 0.000151893 0.000695502 6 1 -0.000957670 -0.001132227 -0.000123962 7 1 -0.001231737 -0.001045510 -0.000009157 8 1 -0.000189091 0.000279698 0.001008708 9 6 0.000359944 -0.000082683 0.000499965 10 1 -0.000478289 -0.000415236 0.001534515 11 1 -0.000414271 -0.000025477 -0.000537350 12 6 -0.001332504 0.000852936 -0.000653495 13 1 0.000389759 -0.000510773 -0.000857133 14 1 0.000335869 0.000368075 -0.000010909 15 6 0.000863182 -0.024224002 -0.005064475 16 6 0.002694310 0.025926353 -0.002498904 17 6 0.001541871 -0.000181139 0.001641187 18 1 -0.003037165 -0.000617101 -0.000439667 19 1 -0.001337181 -0.000901583 0.000304231 20 1 -0.000021013 -0.000100657 0.000266728 21 1 0.000149981 0.000208897 0.000058596 22 8 0.003450575 -0.000443148 0.001340118 23 8 0.001342175 0.000603302 -0.000159869 ------------------------------------------------------------------- Cartesian Forces: Max 0.025926353 RMS 0.006044585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019772508 RMS 0.002692853 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07992 -0.00294 0.00157 0.00327 0.00478 Eigenvalues --- 0.01013 0.01244 0.01537 0.01765 0.02102 Eigenvalues --- 0.02309 0.02543 0.02791 0.02877 0.03014 Eigenvalues --- 0.03072 0.03086 0.03348 0.03576 0.03751 Eigenvalues --- 0.03942 0.04408 0.04625 0.05738 0.05964 Eigenvalues --- 0.06042 0.06408 0.06446 0.06550 0.06951 Eigenvalues --- 0.07606 0.08666 0.08711 0.09015 0.09357 Eigenvalues --- 0.09384 0.09583 0.11746 0.13704 0.17611 Eigenvalues --- 0.22400 0.22913 0.23300 0.23807 0.24137 Eigenvalues --- 0.25130 0.25286 0.25791 0.25832 0.25841 Eigenvalues --- 0.26391 0.26875 0.27967 0.28108 0.29094 Eigenvalues --- 0.29411 0.31057 0.31364 0.32328 0.32982 Eigenvalues --- 0.38379 0.47552 0.65319 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D76 D5 1 -0.61410 -0.52386 -0.16583 0.14105 0.13232 D32 D63 D31 A38 D67 1 -0.12801 -0.12615 -0.12433 0.12214 0.11444 RFO step: Lambda0=2.036300585D-04 Lambda=-5.59336971D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05668330 RMS(Int)= 0.00291762 Iteration 2 RMS(Cart)= 0.00306128 RMS(Int)= 0.00088171 Iteration 3 RMS(Cart)= 0.00000701 RMS(Int)= 0.00088168 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62468 -0.00521 0.00000 -0.01852 -0.01828 2.60640 R2 2.65063 0.00773 0.00000 0.01497 0.01576 2.66639 R3 2.05416 -0.00031 0.00000 0.00037 0.00037 2.05453 R4 2.05239 0.00100 0.00000 0.00599 0.00599 2.05838 R5 2.84258 0.00011 0.00000 -0.00414 -0.00482 2.83775 R6 4.20764 0.00220 0.00000 0.04752 0.04753 4.25517 R7 2.67060 -0.01945 0.00000 -0.10349 -0.10298 2.56762 R8 2.05958 -0.00126 0.00000 0.00562 0.00562 2.06519 R9 2.85282 -0.00036 0.00000 0.01690 0.01733 2.87015 R10 3.95801 0.00320 0.00000 -0.09518 -0.09549 3.86252 R11 2.04923 -0.00044 0.00000 0.00332 0.00332 2.05255 R12 2.09917 -0.00005 0.00000 0.00126 0.00126 2.10043 R13 2.09645 -0.00018 0.00000 -0.00308 -0.00308 2.09337 R14 2.91145 0.00093 0.00000 0.00313 0.00286 2.91431 R15 2.09213 -0.00012 0.00000 -0.00321 -0.00321 2.08892 R16 2.10057 -0.00012 0.00000 -0.00022 -0.00022 2.10034 R17 2.59079 0.01977 0.00000 0.13910 0.13908 2.72986 R18 2.02384 0.00160 0.00000 -0.01116 -0.01116 2.01267 R19 2.66012 0.00338 0.00000 -0.01681 -0.01668 2.64344 R20 2.03877 -0.00056 0.00000 -0.00819 -0.00819 2.03058 R21 2.68419 0.00132 0.00000 -0.00667 -0.00652 2.67767 R22 2.07643 -0.00012 0.00000 0.00393 0.00393 2.08036 R23 2.07371 0.00005 0.00000 -0.00348 -0.00348 2.07024 R24 2.74894 0.00334 0.00000 0.00099 0.00054 2.74948 R25 2.73808 0.00354 0.00000 -0.00605 -0.00633 2.73176 A1 2.06219 0.00046 0.00000 0.01167 0.01133 2.07352 A2 2.10936 -0.00017 0.00000 0.00387 0.00387 2.11323 A3 2.09404 0.00001 0.00000 -0.01178 -0.01158 2.08246 A4 2.11669 0.00163 0.00000 -0.02108 -0.02094 2.09575 A5 2.11539 -0.00233 0.00000 0.01509 0.01375 2.12914 A6 1.66328 -0.00245 0.00000 -0.03562 -0.03558 1.62770 A7 2.00425 0.00056 0.00000 0.01889 0.01916 2.02341 A8 1.70116 -0.00105 0.00000 0.01217 0.01191 1.71307 A9 1.63353 0.00402 0.00000 -0.01385 -0.01359 1.61994 A10 2.11341 -0.00024 0.00000 -0.00502 -0.00516 2.10825 A11 2.06433 -0.00014 0.00000 -0.00095 -0.00227 2.06206 A12 1.69974 -0.00050 0.00000 0.02140 0.02121 1.72095 A13 2.01243 0.00011 0.00000 -0.01956 -0.01993 1.99250 A14 1.68843 -0.00137 0.00000 -0.00369 -0.00316 1.68527 A15 1.72909 0.00253 0.00000 0.03887 0.03871 1.76779 A16 2.05605 0.00215 0.00000 -0.00270 -0.00285 2.05320 A17 2.10015 -0.00036 0.00000 -0.00903 -0.00918 2.09097 A18 2.10851 -0.00147 0.00000 0.01766 0.01757 2.12608 A19 1.90504 0.00050 0.00000 0.00228 0.00256 1.90761 A20 1.89876 0.00040 0.00000 0.01136 0.01207 1.91083 A21 1.97172 -0.00129 0.00000 -0.01952 -0.02115 1.95057 A22 1.84364 -0.00049 0.00000 -0.00701 -0.00727 1.83636 A23 1.92656 0.00127 0.00000 -0.00080 -0.00073 1.92583 A24 1.91352 -0.00034 0.00000 0.01471 0.01560 1.92912 A25 1.96698 0.00186 0.00000 0.00047 -0.00049 1.96649 A26 1.93017 -0.00022 0.00000 0.00381 0.00428 1.93446 A27 1.87504 -0.00118 0.00000 -0.01544 -0.01532 1.85972 A28 1.93573 -0.00042 0.00000 -0.00398 -0.00413 1.93160 A29 1.90445 -0.00063 0.00000 0.00024 0.00090 1.90535 A30 1.84628 0.00046 0.00000 0.01544 0.01532 1.86160 A31 1.86775 -0.00241 0.00000 -0.02037 -0.02120 1.84655 A32 1.50608 0.00042 0.00000 -0.04104 -0.04107 1.46501 A33 1.75901 0.00291 0.00000 -0.01261 -0.01238 1.74664 A34 2.33341 0.00048 0.00000 -0.00178 -0.00383 2.32958 A35 1.92375 -0.00232 0.00000 -0.01456 -0.01564 1.90811 A36 1.92575 0.00190 0.00000 0.05631 0.05585 1.98160 A37 1.90675 -0.00256 0.00000 -0.01881 -0.01881 1.88793 A38 1.55227 -0.00002 0.00000 0.10451 0.10603 1.65829 A39 1.76560 0.00381 0.00000 0.00863 0.00908 1.77468 A40 2.30932 0.00088 0.00000 -0.06798 -0.06911 2.24022 A41 1.90777 -0.00218 0.00000 -0.03016 -0.03148 1.87628 A42 1.91378 0.00125 0.00000 0.04610 0.04228 1.95606 A43 2.02425 -0.00016 0.00000 -0.00496 -0.00501 2.01924 A44 1.88912 -0.00049 0.00000 -0.00868 -0.00745 1.88168 A45 1.89184 -0.00030 0.00000 -0.00185 -0.00096 1.89089 A46 1.89272 -0.00058 0.00000 0.00327 0.00344 1.89615 A47 1.89955 -0.00095 0.00000 0.00030 0.00081 1.90037 A48 1.85968 0.00277 0.00000 0.01364 0.01047 1.87015 A49 1.86567 0.00046 0.00000 0.01074 0.00786 1.87352 A50 1.86777 0.00126 0.00000 0.01824 0.01506 1.88284 D1 -2.89470 -0.00113 0.00000 0.00575 0.00445 -2.89025 D2 0.58770 -0.00077 0.00000 -0.04328 -0.04421 0.54349 D3 -1.11325 -0.00358 0.00000 -0.00732 -0.00779 -1.12104 D4 0.04640 0.00060 0.00000 0.02556 0.02484 0.07124 D5 -2.75438 0.00097 0.00000 -0.02347 -0.02382 -2.77820 D6 1.82785 -0.00185 0.00000 0.01249 0.01260 1.84045 D7 -0.00329 0.00011 0.00000 0.00171 0.00141 -0.00188 D8 2.93466 0.00167 0.00000 0.03611 0.03613 2.97078 D9 -2.94621 -0.00159 0.00000 -0.01975 -0.02039 -2.96660 D10 -0.00827 -0.00003 0.00000 0.01465 0.01433 0.00606 D11 -2.63380 0.00031 0.00000 0.12199 0.12239 -2.51141 D12 1.64572 0.00041 0.00000 0.12294 0.12309 1.76881 D13 -0.48342 0.00141 0.00000 0.10911 0.10891 -0.37452 D14 0.82802 0.00041 0.00000 0.08329 0.08298 0.91100 D15 -1.17565 0.00051 0.00000 0.08425 0.08368 -1.09197 D16 2.97840 0.00151 0.00000 0.07041 0.06949 3.04789 D17 -0.91624 -0.00044 0.00000 0.07369 0.07365 -0.84259 D18 -2.91991 -0.00034 0.00000 0.07464 0.07435 -2.84556 D19 1.23413 0.00066 0.00000 0.06081 0.06017 1.29430 D20 1.02003 -0.00088 0.00000 0.01497 0.01493 1.03496 D21 -1.33195 -0.00103 0.00000 0.03624 0.03596 -1.29599 D22 3.03119 -0.00305 0.00000 -0.01373 -0.01435 3.01684 D23 -3.12426 0.00007 0.00000 -0.01197 -0.01185 -3.13611 D24 0.80695 -0.00009 0.00000 0.00930 0.00918 0.81613 D25 -1.11310 -0.00210 0.00000 -0.04067 -0.04114 -1.15423 D26 -1.10600 0.00121 0.00000 0.00642 0.00674 -1.09927 D27 2.82521 0.00105 0.00000 0.02769 0.02777 2.85298 D28 0.90516 -0.00096 0.00000 -0.02228 -0.02254 0.88262 D29 2.96435 0.00121 0.00000 0.05270 0.05362 3.01797 D30 0.02743 -0.00049 0.00000 0.02141 0.02149 0.04892 D31 -0.64827 0.00062 0.00000 -0.01311 -0.01234 -0.66061 D32 2.69799 -0.00109 0.00000 -0.04440 -0.04447 2.65352 D33 1.17545 0.00324 0.00000 0.04463 0.04514 1.22059 D34 -1.76147 0.00153 0.00000 0.01334 0.01301 -1.74846 D35 0.69519 -0.00036 0.00000 0.07685 0.07736 0.77256 D36 2.87299 0.00030 0.00000 0.07489 0.07485 2.94784 D37 -1.40317 0.00008 0.00000 0.08657 0.08663 -1.31653 D38 -2.89074 -0.00101 0.00000 0.01829 0.01919 -2.87155 D39 -0.71294 -0.00035 0.00000 0.01633 0.01668 -0.69626 D40 1.29408 -0.00057 0.00000 0.02801 0.02847 1.32255 D41 -1.11151 -0.00123 0.00000 0.02904 0.02971 -1.08180 D42 1.06629 -0.00057 0.00000 0.02708 0.02719 1.09348 D43 3.07331 -0.00079 0.00000 0.03876 0.03898 3.11229 D44 -0.99723 -0.00100 0.00000 0.00531 0.00506 -0.99217 D45 1.35841 -0.00086 0.00000 -0.02638 -0.02599 1.33241 D46 -3.00794 0.00061 0.00000 0.04233 0.04315 -2.96479 D47 -3.13804 -0.00033 0.00000 0.00656 0.00632 -3.13171 D48 -0.78240 -0.00019 0.00000 -0.02513 -0.02473 -0.80714 D49 1.13444 0.00127 0.00000 0.04358 0.04441 1.17885 D50 1.10231 -0.00066 0.00000 0.01936 0.01932 1.12164 D51 -2.82524 -0.00052 0.00000 -0.01233 -0.01173 -2.83697 D52 -0.90839 0.00095 0.00000 0.05639 0.05741 -0.85099 D53 -0.14054 0.00067 0.00000 -0.10419 -0.10394 -0.24448 D54 -2.31530 -0.00011 0.00000 -0.10649 -0.10603 -2.42133 D55 1.94082 -0.00006 0.00000 -0.12310 -0.12281 1.81801 D56 1.99787 0.00134 0.00000 -0.11570 -0.11592 1.88195 D57 -0.17689 0.00055 0.00000 -0.11800 -0.11801 -0.29490 D58 -2.20396 0.00061 0.00000 -0.13461 -0.13479 -2.33875 D59 -2.26137 0.00128 0.00000 -0.11603 -0.11598 -2.37735 D60 1.84706 0.00049 0.00000 -0.11833 -0.11808 1.72898 D61 -0.18001 0.00055 0.00000 -0.13494 -0.13486 -0.31487 D62 -0.01052 -0.00094 0.00000 -0.03257 -0.03251 -0.04303 D63 -1.87696 0.00124 0.00000 -0.12547 -0.12343 -2.00039 D64 1.90676 0.00116 0.00000 -0.04685 -0.04591 1.86084 D65 1.76044 -0.00257 0.00000 -0.11503 -0.11534 1.64510 D66 -0.10600 -0.00039 0.00000 -0.20793 -0.20626 -0.31226 D67 -2.60547 -0.00047 0.00000 -0.12931 -0.12874 -2.73421 D68 -1.90837 -0.00208 0.00000 -0.00143 -0.00168 -1.91005 D69 2.50838 0.00010 0.00000 -0.09433 -0.09260 2.41578 D70 0.00891 0.00002 0.00000 -0.01571 -0.01508 -0.00617 D71 -1.98442 0.00194 0.00000 -0.04082 -0.03949 -2.02391 D72 -0.01559 -0.00021 0.00000 -0.07505 -0.07421 -0.08980 D73 2.72758 0.00004 0.00000 -0.00242 0.00050 2.72807 D74 2.01147 -0.00170 0.00000 0.07174 0.07038 2.08185 D75 0.00153 0.00019 0.00000 0.10033 0.09898 0.10051 D76 -2.65049 -0.00006 0.00000 0.19809 0.20108 -2.44941 D77 -2.01547 -0.00047 0.00000 0.13328 0.13369 -1.88178 D78 2.05825 0.00043 0.00000 0.14303 0.14254 2.20079 D79 0.01599 0.00037 0.00000 0.13385 0.13424 0.15023 D80 2.01881 0.00039 0.00000 -0.14671 -0.14763 1.87118 D81 -2.04854 -0.00065 0.00000 -0.15397 -0.15400 -2.20254 D82 -0.01084 -0.00033 0.00000 -0.14274 -0.14391 -0.15474 Item Value Threshold Converged? Maximum Force 0.019773 0.000450 NO RMS Force 0.002693 0.000300 NO Maximum Displacement 0.281619 0.001800 NO RMS Displacement 0.056545 0.001200 NO Predicted change in Energy=-4.388189D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.815577 0.055756 0.113169 2 6 0 -0.933639 -0.631053 0.921133 3 6 0 -0.754472 2.065433 0.784778 4 6 0 -1.719424 1.461708 0.042812 5 1 0 -2.461398 -0.469314 -0.586289 6 1 0 -0.827050 -1.710277 0.819276 7 1 0 -0.557946 3.135635 0.682935 8 1 0 -2.293010 2.005445 -0.702240 9 6 0 -0.376953 -0.032133 2.180664 10 1 0 0.676676 -0.361756 2.309664 11 1 0 -0.918970 -0.441898 3.055562 12 6 0 -0.458977 1.507802 2.166276 13 1 0 0.464952 1.951690 2.580099 14 1 0 -1.292409 1.835042 2.824784 15 6 0 0.859112 -0.016952 -0.295116 16 6 0 0.880650 1.427100 -0.262444 17 6 0 2.659744 0.626315 0.982047 18 1 0 0.487038 -0.728647 -0.994691 19 1 0 0.744723 2.114587 -1.077007 20 1 0 3.625596 0.617115 0.453857 21 1 0 2.715908 0.586781 2.075416 22 8 0 1.885955 -0.513704 0.514581 23 8 0 1.940086 1.818253 0.593348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379248 0.000000 3 C 2.369769 2.705870 0.000000 4 C 1.410991 2.401781 1.358724 0.000000 5 H 1.087210 2.152331 3.349383 2.162207 0.000000 6 H 2.143513 1.089248 3.776565 3.385368 2.487307 7 H 3.375193 3.792865 1.092853 2.135609 4.269628 8 H 2.166592 3.381472 2.140543 1.086165 2.483190 9 C 2.520297 1.501673 2.547706 2.933292 3.491714 10 H 3.348168 2.143281 3.203858 3.768943 4.271489 11 H 3.115966 2.142845 3.386773 3.652548 3.955113 12 C 2.857281 2.519998 1.518818 2.469808 3.936406 13 H 3.857605 3.373245 2.173272 3.383697 4.944775 14 H 3.285182 3.135957 2.122282 2.839206 4.279254 15 C 2.706648 2.251741 2.847131 2.991568 3.363808 16 C 3.048164 2.988058 2.043958 2.618160 3.856235 17 C 4.594452 3.807504 3.710370 4.556003 5.466825 18 H 2.672953 2.387096 3.537618 3.277581 2.987862 19 H 3.494343 3.787875 2.390867 2.784289 4.146873 20 H 5.480653 4.750041 4.625162 5.426926 6.270066 21 H 4.966564 4.016800 3.986941 4.956727 5.916461 22 O 3.766530 2.851169 3.700919 4.138063 4.484792 23 O 4.176358 3.790097 2.712634 3.717826 5.098781 6 7 8 9 10 6 H 0.000000 7 H 4.855293 0.000000 8 H 4.274417 2.491283 0.000000 9 C 2.207290 3.508662 4.016732 0.000000 10 H 2.510170 4.049973 4.847086 1.111497 0.000000 11 H 2.572589 4.307951 4.690262 1.107762 1.763200 12 C 3.507980 2.204526 3.440889 1.542186 2.192149 13 H 4.263774 2.459121 4.287540 2.191782 2.338802 14 H 4.099745 2.611225 3.670169 2.176992 2.994756 15 C 2.636733 3.592136 3.767190 2.767232 2.633828 16 C 3.732223 2.425364 3.255768 3.111222 3.139642 17 C 4.200463 4.091416 5.410047 3.330431 2.582907 18 H 2.445588 4.340403 3.910173 3.363702 3.330065 19 H 4.549279 2.415965 3.062709 4.059432 4.196004 20 H 5.037493 4.888501 6.188208 4.407242 3.619163 21 H 4.405328 4.376503 5.900614 3.155935 2.261209 22 O 2.980775 4.395300 5.028967 2.851051 2.169738 23 O 4.489834 2.825541 4.430880 3.363357 3.048670 11 12 13 14 15 11 H 0.000000 12 C 2.191747 0.000000 13 H 2.805453 1.105409 0.000000 14 H 2.318872 1.111453 1.778144 0.000000 15 C 3.816963 3.181303 3.506818 4.218140 0.000000 16 C 4.212001 2.774850 2.920282 3.797312 1.444582 17 C 4.271738 3.450484 3.021175 4.525065 2.299394 18 H 4.296934 3.986021 4.468088 4.932274 1.065061 19 H 5.136304 3.512260 3.671407 4.410445 2.273301 20 H 5.342608 4.517680 4.036293 5.593873 2.935376 21 H 3.902718 3.307027 2.680389 4.264541 3.071092 22 O 3.785412 3.509029 3.516216 4.577733 1.398848 23 O 4.398293 2.885478 2.478105 3.927927 2.307780 16 17 18 19 20 16 C 0.000000 17 C 2.314129 0.000000 18 H 2.310490 3.234821 0.000000 19 H 1.074536 3.181504 2.856073 0.000000 20 H 2.950236 1.100881 3.709436 3.589623 0.000000 21 H 3.088672 1.095524 4.015441 4.019643 1.859544 22 O 2.319725 1.454963 2.069075 3.277724 2.075763 23 O 1.416964 1.445584 3.334654 2.075281 2.074400 21 22 23 21 H 0.000000 22 O 2.082329 0.000000 23 O 2.077245 2.333914 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 2.041402 0.655975 -0.706959 2 6 0 1.161317 1.371051 0.078181 3 6 0 1.044120 -1.332082 0.110880 4 6 0 1.977578 -0.753458 -0.689108 5 1 0 2.658735 1.151498 -1.452199 6 1 0 1.026553 2.439265 -0.086794 7 1 0 0.871199 -2.410702 0.079195 8 1 0 2.547428 -1.328885 -1.412923 9 6 0 0.647264 0.838333 1.384696 10 1 0 -0.410875 1.151308 1.518173 11 1 0 1.198522 1.313351 2.219926 12 6 0 0.765986 -0.697313 1.462367 13 1 0 -0.137592 -1.135712 1.924193 14 1 0 1.621445 -0.964427 2.119762 15 6 0 -0.642655 0.642779 -1.055681 16 6 0 -0.628703 -0.796640 -0.934458 17 6 0 -2.398531 0.038703 0.300493 18 1 0 -0.303416 1.318313 -1.805965 19 1 0 -0.494359 -1.529705 -1.708535 20 1 0 -3.375795 -0.006518 -0.204332 21 1 0 -2.431379 0.144179 1.390432 22 8 0 -1.662955 1.165029 -0.253795 23 8 0 -1.659187 -1.158285 -0.031629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9095342 1.1053370 1.0248677 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7576642644 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999847 0.017006 -0.003604 -0.002027 Ang= 2.01 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) = -0.841700921228E-05 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004920412 0.002033750 -0.005058460 2 6 0.004040482 -0.003959556 -0.000187399 3 6 0.028685635 0.019001540 0.022571850 4 6 -0.028057749 -0.018314326 -0.022454586 5 1 -0.000274113 -0.000242513 0.000383367 6 1 -0.000187402 -0.000138895 0.002217159 7 1 0.000855805 0.001069529 0.000801038 8 1 -0.000635324 -0.000403802 -0.000823226 9 6 -0.000269148 0.001785128 -0.000063784 10 1 -0.000555981 -0.000641679 0.001887266 11 1 -0.001037524 0.000846569 -0.000409473 12 6 0.000104214 -0.000730831 0.000494392 13 1 0.000537377 -0.000397773 -0.000961143 14 1 0.001146122 0.000328867 0.000852627 15 6 -0.001006638 0.034603871 0.002072889 16 6 -0.001821895 -0.038157201 0.002172121 17 6 0.002049073 0.000519541 0.000636609 18 1 0.000954097 0.000304332 -0.001398106 19 1 -0.001584976 0.000496532 0.001819651 20 1 0.000335471 -0.000300367 0.000766351 21 1 -0.000942570 0.000314334 0.000413809 22 8 0.001103451 -0.000119157 -0.003073326 23 8 0.001482007 0.002102105 -0.002659626 ------------------------------------------------------------------- Cartesian Forces: Max 0.038157201 RMS 0.009430169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036551814 RMS 0.004034014 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08002 -0.00936 0.00158 0.00340 0.00522 Eigenvalues --- 0.01015 0.01253 0.01539 0.01766 0.02114 Eigenvalues --- 0.02314 0.02568 0.02806 0.02866 0.03009 Eigenvalues --- 0.03080 0.03109 0.03382 0.03567 0.03772 Eigenvalues --- 0.04051 0.04504 0.04643 0.05735 0.05967 Eigenvalues --- 0.06036 0.06411 0.06467 0.06542 0.06928 Eigenvalues --- 0.07736 0.08677 0.08724 0.09048 0.09378 Eigenvalues --- 0.09442 0.09633 0.11730 0.13641 0.17998 Eigenvalues --- 0.22320 0.22873 0.23418 0.23674 0.24345 Eigenvalues --- 0.25131 0.25305 0.25811 0.25833 0.25840 Eigenvalues --- 0.26433 0.26874 0.27795 0.28241 0.28991 Eigenvalues --- 0.29917 0.31132 0.31622 0.32710 0.32956 Eigenvalues --- 0.39624 0.47734 0.65299 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D76 D5 1 0.61005 0.52856 0.16283 -0.15178 -0.13311 D32 A38 D63 D31 D67 1 0.12766 -0.12685 0.12432 0.12386 -0.11213 RFO step: Lambda0=2.764330802D-06 Lambda=-1.19821738D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.04634025 RMS(Int)= 0.00155661 Iteration 2 RMS(Cart)= 0.00192172 RMS(Int)= 0.00042679 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00042678 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60640 0.00656 0.00000 0.00723 0.00785 2.61426 R2 2.66639 -0.00553 0.00000 -0.00470 -0.00396 2.66243 R3 2.05453 0.00003 0.00000 0.00174 0.00174 2.05627 R4 2.05838 -0.00009 0.00000 -0.00220 -0.00220 2.05618 R5 2.83775 0.00326 0.00000 -0.00178 -0.00195 2.83580 R6 4.25517 0.00424 0.00000 0.16158 0.16109 4.41626 R7 2.56762 0.03655 0.00000 0.10651 0.10657 2.67419 R8 2.06519 0.00113 0.00000 -0.00266 -0.00266 2.06253 R9 2.87015 -0.00066 0.00000 -0.01044 -0.01059 2.85956 R10 3.86252 -0.00076 0.00000 -0.15498 -0.15459 3.70793 R11 2.05255 0.00070 0.00000 -0.00683 -0.00683 2.04572 R12 2.10043 -0.00012 0.00000 0.00254 0.00254 2.10296 R13 2.09337 -0.00013 0.00000 -0.00082 -0.00082 2.09255 R14 2.91431 -0.00023 0.00000 -0.00582 -0.00641 2.90790 R15 2.08892 -0.00007 0.00000 0.00083 0.00083 2.08975 R16 2.10034 -0.00026 0.00000 -0.00096 -0.00096 2.09938 R17 2.72986 -0.02492 0.00000 -0.09180 -0.09191 2.63796 R18 2.01267 0.00038 0.00000 0.00298 0.00298 2.01565 R19 2.64344 0.00194 0.00000 0.00262 0.00267 2.64611 R20 2.03058 -0.00086 0.00000 0.00684 0.00684 2.03742 R21 2.67767 0.00205 0.00000 0.02331 0.02328 2.70096 R22 2.08036 -0.00007 0.00000 -0.00076 -0.00076 2.07961 R23 2.07024 0.00035 0.00000 -0.00114 -0.00114 2.06910 R24 2.74948 -0.00227 0.00000 0.00741 0.00742 2.75691 R25 2.73176 -0.00337 0.00000 -0.00270 -0.00277 2.72899 A1 2.07352 0.00002 0.00000 0.00775 0.00787 2.08139 A2 2.11323 -0.00025 0.00000 -0.00663 -0.00676 2.10647 A3 2.08246 0.00013 0.00000 0.00204 0.00190 2.08435 A4 2.09575 -0.00303 0.00000 -0.00106 -0.00058 2.09517 A5 2.12914 0.00353 0.00000 0.01091 0.00983 2.13897 A6 1.62770 0.00159 0.00000 -0.03881 -0.03855 1.58915 A7 2.02341 -0.00068 0.00000 -0.00146 -0.00140 2.02202 A8 1.71307 0.00280 0.00000 0.03932 0.03942 1.75250 A9 1.61994 -0.00358 0.00000 -0.02798 -0.02797 1.59197 A10 2.10825 -0.00014 0.00000 -0.00707 -0.00671 2.10154 A11 2.06206 0.00073 0.00000 -0.02037 -0.02118 2.04088 A12 1.72095 -0.00213 0.00000 0.00507 0.00493 1.72588 A13 1.99250 0.00001 0.00000 0.00724 0.00668 1.99918 A14 1.68527 0.00197 0.00000 -0.00384 -0.00434 1.68093 A15 1.76779 -0.00095 0.00000 0.03938 0.04041 1.80820 A16 2.05320 -0.00535 0.00000 -0.01900 -0.01937 2.03383 A17 2.09097 0.00155 0.00000 0.01673 0.01692 2.10789 A18 2.12608 0.00356 0.00000 0.00116 0.00131 2.12739 A19 1.90761 -0.00024 0.00000 -0.00563 -0.00536 1.90225 A20 1.91083 -0.00103 0.00000 0.00645 0.00644 1.91727 A21 1.95057 0.00277 0.00000 0.01107 0.01055 1.96112 A22 1.83636 0.00025 0.00000 -0.00824 -0.00830 1.82806 A23 1.92583 -0.00211 0.00000 -0.00666 -0.00662 1.91922 A24 1.92912 0.00018 0.00000 0.00182 0.00197 1.93109 A25 1.96649 -0.00212 0.00000 -0.00762 -0.00805 1.95844 A26 1.93446 0.00043 0.00000 0.00229 0.00229 1.93675 A27 1.85972 0.00106 0.00000 0.00130 0.00151 1.86123 A28 1.93160 0.00015 0.00000 -0.00546 -0.00520 1.92640 A29 1.90535 0.00102 0.00000 0.00487 0.00485 1.91020 A30 1.86160 -0.00041 0.00000 0.00576 0.00570 1.86730 A31 1.84655 0.00217 0.00000 -0.02986 -0.03004 1.81651 A32 1.46501 -0.00173 0.00000 -0.05112 -0.05048 1.41452 A33 1.74664 -0.00020 0.00000 0.01911 0.01967 1.76631 A34 2.32958 0.00072 0.00000 0.01710 0.01456 2.34414 A35 1.90811 0.00060 0.00000 0.00921 0.00898 1.91708 A36 1.98160 -0.00150 0.00000 0.00096 0.00065 1.98225 A37 1.88793 0.00467 0.00000 0.05600 0.05592 1.94385 A38 1.65829 -0.00237 0.00000 0.00047 0.00050 1.65879 A39 1.77468 -0.00362 0.00000 -0.01295 -0.01387 1.76081 A40 2.24022 -0.00057 0.00000 -0.01750 -0.01843 2.22179 A41 1.87628 0.00304 0.00000 0.01524 0.01498 1.89126 A42 1.95606 -0.00218 0.00000 -0.03243 -0.03251 1.92355 A43 2.01924 -0.00002 0.00000 0.00221 0.00219 2.02143 A44 1.88168 0.00086 0.00000 -0.00315 -0.00335 1.87833 A45 1.89089 0.00144 0.00000 0.01162 0.01166 1.90254 A46 1.89615 0.00194 0.00000 0.00527 0.00570 1.90186 A47 1.90037 0.00127 0.00000 -0.00190 -0.00174 1.89862 A48 1.87015 -0.00608 0.00000 -0.01571 -0.01622 1.85393 A49 1.87352 0.00201 0.00000 -0.00477 -0.00558 1.86794 A50 1.88284 0.00064 0.00000 -0.01579 -0.01654 1.86630 D1 -2.89025 -0.00055 0.00000 -0.00491 -0.00506 -2.89531 D2 0.54349 0.00033 0.00000 -0.03895 -0.03915 0.50434 D3 -1.12104 0.00316 0.00000 0.01749 0.01773 -1.10331 D4 0.07124 -0.00115 0.00000 0.01555 0.01547 0.08670 D5 -2.77820 -0.00027 0.00000 -0.01849 -0.01863 -2.79683 D6 1.84045 0.00255 0.00000 0.03795 0.03825 1.87870 D7 -0.00188 0.00014 0.00000 0.02238 0.02261 0.02073 D8 2.97078 -0.00110 0.00000 0.01519 0.01537 2.98615 D9 -2.96660 0.00078 0.00000 0.00321 0.00327 -2.96333 D10 0.00606 -0.00046 0.00000 -0.00398 -0.00397 0.00209 D11 -2.51141 -0.00178 0.00000 0.06231 0.06242 -2.44898 D12 1.76881 -0.00138 0.00000 0.07171 0.07178 1.84059 D13 -0.37452 -0.00277 0.00000 0.05736 0.05732 -0.31720 D14 0.91100 -0.00052 0.00000 0.02965 0.02963 0.94063 D15 -1.09197 -0.00013 0.00000 0.03905 0.03898 -1.05299 D16 3.04789 -0.00151 0.00000 0.02469 0.02452 3.07242 D17 -0.84259 -0.00177 0.00000 -0.00013 -0.00029 -0.84288 D18 -2.84556 -0.00137 0.00000 0.00927 0.00907 -2.83649 D19 1.29430 -0.00276 0.00000 -0.00508 -0.00539 1.28891 D20 1.03496 0.00383 0.00000 0.02966 0.03041 1.06537 D21 -1.29599 0.00332 0.00000 0.03023 0.02971 -1.26628 D22 3.01684 0.00510 0.00000 0.03758 0.03781 3.05465 D23 -3.13611 0.00149 0.00000 0.02676 0.02720 -3.10892 D24 0.81613 0.00098 0.00000 0.02732 0.02649 0.84262 D25 -1.15423 0.00275 0.00000 0.03468 0.03459 -1.11964 D26 -1.09927 0.00049 0.00000 0.02510 0.02495 -1.07432 D27 2.85298 -0.00003 0.00000 0.02566 0.02424 2.87722 D28 0.88262 0.00175 0.00000 0.03302 0.03234 0.91496 D29 3.01797 -0.00188 0.00000 0.00749 0.00738 3.02535 D30 0.04892 -0.00039 0.00000 0.01330 0.01314 0.06205 D31 -0.66061 -0.00064 0.00000 -0.03197 -0.03198 -0.69259 D32 2.65352 0.00085 0.00000 -0.02617 -0.02622 2.62730 D33 1.22059 -0.00283 0.00000 0.01090 0.01138 1.23197 D34 -1.74846 -0.00133 0.00000 0.01671 0.01714 -1.73133 D35 0.77256 -0.00064 0.00000 0.05749 0.05712 0.82967 D36 2.94784 -0.00169 0.00000 0.04633 0.04603 2.99387 D37 -1.31653 -0.00136 0.00000 0.05508 0.05486 -1.26168 D38 -2.87155 0.00046 0.00000 0.01695 0.01665 -2.85490 D39 -0.69626 -0.00060 0.00000 0.00579 0.00557 -0.69069 D40 1.32255 -0.00026 0.00000 0.01454 0.01439 1.33694 D41 -1.08180 0.00222 0.00000 0.03463 0.03474 -1.04707 D42 1.09348 0.00117 0.00000 0.02347 0.02366 1.11714 D43 3.11229 0.00150 0.00000 0.03222 0.03248 -3.13842 D44 -0.99217 -0.00008 0.00000 0.01158 0.01179 -0.98038 D45 1.33241 0.00001 0.00000 0.01594 0.01645 1.34886 D46 -2.96479 -0.00356 0.00000 -0.02002 -0.01956 -2.98435 D47 -3.13171 0.00006 0.00000 0.01871 0.01871 -3.11300 D48 -0.80714 0.00016 0.00000 0.02307 0.02338 -0.78376 D49 1.17885 -0.00341 0.00000 -0.01289 -0.01264 1.16621 D50 1.12164 -0.00028 0.00000 0.00329 0.00341 1.12505 D51 -2.83697 -0.00018 0.00000 0.00764 0.00807 -2.82890 D52 -0.85099 -0.00376 0.00000 -0.02832 -0.02794 -0.87893 D53 -0.24448 0.00003 0.00000 -0.07299 -0.07305 -0.31754 D54 -2.42133 0.00092 0.00000 -0.06610 -0.06616 -2.48749 D55 1.81801 0.00072 0.00000 -0.07287 -0.07297 1.74504 D56 1.88195 0.00014 0.00000 -0.07726 -0.07735 1.80460 D57 -0.29490 0.00103 0.00000 -0.07037 -0.07046 -0.36535 D58 -2.33875 0.00083 0.00000 -0.07713 -0.07727 -2.41601 D59 -2.37735 -0.00071 0.00000 -0.09022 -0.09023 -2.46759 D60 1.72898 0.00019 0.00000 -0.08333 -0.08334 1.64564 D61 -0.31487 -0.00002 0.00000 -0.09010 -0.09015 -0.40502 D62 -0.04303 0.00184 0.00000 -0.01314 -0.01341 -0.05644 D63 -2.00039 0.00103 0.00000 -0.05731 -0.05675 -2.05714 D64 1.86084 0.00117 0.00000 0.00404 0.00427 1.86511 D65 1.64510 0.00178 0.00000 -0.10917 -0.11017 1.53494 D66 -0.31226 0.00097 0.00000 -0.15333 -0.15351 -0.46576 D67 -2.73421 0.00111 0.00000 -0.09198 -0.09249 -2.82669 D68 -1.91005 0.00084 0.00000 -0.02499 -0.02546 -1.93551 D69 2.41578 0.00003 0.00000 -0.06916 -0.06880 2.34698 D70 -0.00617 0.00017 0.00000 -0.00781 -0.00778 -0.01395 D71 -2.02391 -0.00215 0.00000 -0.01268 -0.01292 -2.03683 D72 -0.08980 0.00035 0.00000 -0.03432 -0.03454 -0.12434 D73 2.72807 0.00008 0.00000 0.03533 0.03428 2.76235 D74 2.08185 0.00411 0.00000 0.10917 0.10906 2.19091 D75 0.10051 -0.00060 0.00000 0.04713 0.04735 0.14786 D76 -2.44941 -0.00079 0.00000 0.09464 0.09488 -2.35453 D77 -1.88178 -0.00035 0.00000 0.05760 0.05774 -1.82404 D78 2.20079 -0.00214 0.00000 0.05353 0.05355 2.25434 D79 0.15023 -0.00136 0.00000 0.06150 0.06139 0.21162 D80 1.87118 0.00022 0.00000 -0.07122 -0.07100 1.80017 D81 -2.20254 0.00200 0.00000 -0.06192 -0.06152 -2.26406 D82 -0.15474 0.00164 0.00000 -0.06525 -0.06444 -0.21918 Item Value Threshold Converged? Maximum Force 0.036552 0.000450 NO RMS Force 0.004034 0.000300 NO Maximum Displacement 0.234627 0.001800 NO RMS Displacement 0.046694 0.001200 NO Predicted change in Energy=-6.856692D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.830476 0.043968 0.101744 2 6 0 -0.983650 -0.645447 0.951097 3 6 0 -0.701656 2.052315 0.780679 4 6 0 -1.716038 1.444747 0.003212 5 1 0 -2.475128 -0.489945 -0.593519 6 1 0 -0.896939 -1.727311 0.873806 7 1 0 -0.485030 3.116507 0.671973 8 1 0 -2.262585 1.993269 -0.753308 9 6 0 -0.409800 -0.030090 2.193657 10 1 0 0.648742 -0.355488 2.303291 11 1 0 -0.923458 -0.436728 3.086394 12 6 0 -0.487876 1.506620 2.175789 13 1 0 0.417187 1.943496 2.637195 14 1 0 -1.355569 1.839972 2.784216 15 6 0 0.877761 0.017614 -0.296696 16 6 0 0.865320 1.410864 -0.210874 17 6 0 2.707776 0.640410 0.947702 18 1 0 0.464364 -0.690584 -0.978802 19 1 0 0.759374 2.114420 -1.020939 20 1 0 3.633173 0.673921 0.353080 21 1 0 2.840068 0.559784 2.031605 22 8 0 1.923160 -0.497059 0.479828 23 8 0 1.921899 1.817675 0.661480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383405 0.000000 3 C 2.401800 2.717808 0.000000 4 C 1.408895 2.409106 1.415120 0.000000 5 H 1.088131 2.152795 3.390679 2.162253 0.000000 6 H 2.145927 1.088082 3.785813 3.389810 2.484914 7 H 3.402335 3.805106 1.091444 2.181147 4.309113 8 H 2.172005 3.391680 2.189315 1.082549 2.497410 9 C 2.529804 1.500641 2.533396 2.946091 3.499343 10 H 3.339595 2.139441 3.152687 3.758111 4.262411 11 H 3.156245 2.146317 3.400125 3.697856 3.994029 12 C 2.871165 2.525283 1.513214 2.496457 3.950254 13 H 3.884419 3.392329 2.170323 3.425969 4.972387 14 H 3.262947 3.110620 2.118219 2.831982 4.253354 15 C 2.737517 2.336984 2.792007 2.975642 3.404054 16 C 3.038659 2.999548 1.962155 2.590442 3.862394 17 C 4.654795 3.908973 3.693995 4.594470 5.524089 18 H 2.640726 2.413150 3.461050 3.205954 2.971415 19 H 3.500644 3.813650 2.320408 2.761342 4.174614 20 H 5.505586 4.838742 4.568759 5.415777 6.289831 21 H 5.079804 4.152216 4.041816 5.065140 6.020342 22 O 3.811226 2.948502 3.671441 4.152293 4.527368 23 O 4.188037 3.820087 2.636722 3.715774 5.121911 6 7 8 9 10 6 H 0.000000 7 H 4.865489 0.000000 8 H 4.284297 2.540234 0.000000 9 C 2.204512 3.496034 4.026338 0.000000 10 H 2.512858 4.000174 4.830661 1.112840 0.000000 11 H 2.561612 4.318231 4.737241 1.107329 1.758313 12 C 3.510100 2.203000 3.459195 1.538796 2.185316 13 H 4.279170 2.460091 4.321940 2.185332 2.334618 14 H 4.072532 2.617050 3.655168 2.177239 3.011411 15 C 2.750345 3.521172 3.738112 2.803916 2.636587 16 C 3.759020 2.347782 3.227571 3.079618 3.080249 17 C 4.313413 4.049826 5.424772 3.423631 2.658770 18 H 2.521924 4.256800 3.832774 3.356324 3.304303 19 H 4.592638 2.327804 3.036205 4.037266 4.142848 20 H 5.153541 4.798700 6.142047 4.497665 3.710773 21 H 4.531724 4.409275 5.987294 3.306940 2.390281 22 O 3.101886 4.346741 5.024223 2.932230 2.229171 23 O 4.534077 2.735028 4.420674 3.346434 3.006512 11 12 13 14 15 11 H 0.000000 12 C 2.189870 0.000000 13 H 2.768497 1.105846 0.000000 14 H 2.336962 1.110944 1.781852 0.000000 15 C 3.859549 3.193005 3.539614 4.219096 0.000000 16 C 4.181543 2.745263 2.931896 3.753271 1.395946 17 C 4.349723 3.531389 3.130370 4.617630 2.298990 18 H 4.303058 3.960544 4.473928 4.886325 1.066635 19 H 5.119615 3.484842 3.678077 4.362053 2.221517 20 H 5.428392 4.582434 4.143860 5.670771 2.906070 21 H 4.033577 3.463019 2.855127 4.450693 3.092827 22 O 3.860190 3.564282 3.588663 4.639179 1.400263 23 O 4.365615 2.863023 2.486652 3.904907 2.290970 16 17 18 19 20 16 C 0.000000 17 C 2.308797 0.000000 18 H 2.273008 3.242817 0.000000 19 H 1.078156 3.137598 2.820789 0.000000 20 H 2.919271 1.100481 3.698261 3.495953 0.000000 21 H 3.106876 1.094919 4.033601 4.008018 1.859971 22 O 2.288289 1.458891 2.071989 3.229012 2.076392 23 O 1.429285 1.444119 3.332611 2.066411 2.081285 21 22 23 21 H 0.000000 22 O 2.089414 0.000000 23 O 2.074263 2.321851 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 2.065901 0.653570 -0.707449 2 6 0 1.237127 1.362039 0.144028 3 6 0 0.967577 -1.340964 0.056855 4 6 0 1.957653 -0.750038 -0.763585 5 1 0 2.688969 1.171166 -1.434024 6 1 0 1.141718 2.440798 0.038677 7 1 0 0.754821 -2.408973 -0.016232 8 1 0 2.487788 -1.316697 -1.518414 9 6 0 0.699539 0.778873 1.417936 10 1 0 -0.357804 1.101430 1.545987 11 1 0 1.233648 1.213364 2.285187 12 6 0 0.786674 -0.757277 1.441196 13 1 0 -0.103382 -1.185907 1.938159 14 1 0 1.671914 -1.068557 2.035884 15 6 0 -0.651872 0.653818 -1.035632 16 6 0 -0.628551 -0.736364 -0.911073 17 6 0 -2.445083 0.056384 0.273116 18 1 0 -0.260718 1.344731 -1.747916 19 1 0 -0.539285 -1.461919 -1.703552 20 1 0 -3.385369 0.001026 -0.295969 21 1 0 -2.549710 0.166854 1.357412 22 8 0 -1.679953 1.184473 -0.246840 23 8 0 -1.659595 -1.124168 -0.000353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9186069 1.0887972 1.0153730 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2291850120 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 -0.014253 -0.003179 0.007811 Ang= -1.90 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) = -0.193912483587E-02 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002061713 0.006185674 -0.001682470 2 6 0.003001751 -0.000384307 -0.002288925 3 6 -0.003772026 -0.004391452 -0.009669575 4 6 0.006075664 -0.001989619 0.005264546 5 1 -0.000089473 0.000124490 0.000482527 6 1 0.000323395 0.000196051 0.001458494 7 1 -0.002146595 0.001312004 0.000708051 8 1 0.000663657 0.000128902 0.001062717 9 6 0.001074435 -0.001198982 -0.000096754 10 1 0.000079811 -0.000645891 0.001041886 11 1 -0.001699199 0.000833536 -0.000407571 12 6 -0.000695415 -0.001014915 0.000326941 13 1 0.000449748 0.000006200 -0.000716150 14 1 0.000970116 0.000263257 0.001546725 15 6 -0.002206969 -0.010597837 0.003347761 16 6 -0.005046880 0.011804498 0.003074525 17 6 -0.000058347 0.000211248 0.000986456 18 1 0.001401747 -0.000947226 -0.001005544 19 1 -0.001196376 0.002186426 -0.001202769 20 1 0.000455915 -0.000134190 0.000812540 21 1 -0.001145332 -0.000272101 0.000293921 22 8 0.001212767 -0.002579224 -0.001166709 23 8 0.004409321 0.000903461 -0.002170624 ------------------------------------------------------------------- Cartesian Forces: Max 0.011804498 RMS 0.003026241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009806279 RMS 0.001372062 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07980 -0.00448 0.00165 0.00368 0.00541 Eigenvalues --- 0.01015 0.01277 0.01548 0.01766 0.02117 Eigenvalues --- 0.02327 0.02579 0.02806 0.02845 0.03012 Eigenvalues --- 0.03075 0.03101 0.03362 0.03564 0.03726 Eigenvalues --- 0.04050 0.04512 0.04643 0.05730 0.05963 Eigenvalues --- 0.06026 0.06409 0.06456 0.06518 0.06891 Eigenvalues --- 0.07865 0.08674 0.08767 0.09051 0.09368 Eigenvalues --- 0.09436 0.09668 0.11653 0.13563 0.18171 Eigenvalues --- 0.22239 0.22835 0.23427 0.23556 0.24638 Eigenvalues --- 0.25131 0.25304 0.25833 0.25839 0.25851 Eigenvalues --- 0.26455 0.26870 0.27675 0.28233 0.28957 Eigenvalues --- 0.30279 0.31129 0.31873 0.32549 0.34054 Eigenvalues --- 0.40985 0.48467 0.65244 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D76 A38 1 -0.58857 -0.54756 -0.16885 0.16489 0.13216 D5 D63 D32 D31 D35 1 0.13048 -0.13036 -0.12999 -0.12652 0.11448 RFO step: Lambda0=1.264500178D-04 Lambda=-5.05568605D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05630215 RMS(Int)= 0.00284122 Iteration 2 RMS(Cart)= 0.00294851 RMS(Int)= 0.00083556 Iteration 3 RMS(Cart)= 0.00000563 RMS(Int)= 0.00083554 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61426 0.00263 0.00000 0.00437 0.00522 2.61947 R2 2.66243 -0.00294 0.00000 -0.00576 -0.00426 2.65817 R3 2.05627 -0.00032 0.00000 -0.00201 -0.00201 2.05426 R4 2.05618 -0.00027 0.00000 0.00168 0.00168 2.05786 R5 2.83580 -0.00065 0.00000 0.00702 0.00655 2.84235 R6 4.41626 -0.00215 0.00000 -0.17679 -0.17705 4.23921 R7 2.67419 -0.00766 0.00000 -0.01683 -0.01627 2.65791 R8 2.06253 0.00078 0.00000 -0.00275 -0.00275 2.05978 R9 2.85956 0.00167 0.00000 -0.00533 -0.00549 2.85407 R10 3.70793 -0.00244 0.00000 0.16558 0.16543 3.87336 R11 2.04572 -0.00101 0.00000 0.00266 0.00266 2.04838 R12 2.10296 0.00037 0.00000 -0.00346 -0.00346 2.09950 R13 2.09255 0.00015 0.00000 0.00191 0.00191 2.09446 R14 2.90790 -0.00025 0.00000 0.00372 0.00288 2.91078 R15 2.08975 0.00007 0.00000 0.00146 0.00146 2.09121 R16 2.09938 0.00017 0.00000 0.00010 0.00010 2.09948 R17 2.63796 0.00981 0.00000 -0.00083 -0.00101 2.63694 R18 2.01565 0.00073 0.00000 0.00612 0.00612 2.02177 R19 2.64611 0.00051 0.00000 0.01220 0.01245 2.65856 R20 2.03742 0.00245 0.00000 -0.00497 -0.00497 2.03244 R21 2.70096 0.00195 0.00000 -0.01585 -0.01579 2.68516 R22 2.07961 -0.00006 0.00000 -0.00180 -0.00180 2.07781 R23 2.06910 0.00017 0.00000 0.00211 0.00211 2.07121 R24 2.75691 0.00196 0.00000 -0.00610 -0.00644 2.75047 R25 2.72899 0.00211 0.00000 0.00774 0.00734 2.73633 A1 2.08139 -0.00035 0.00000 -0.00979 -0.00990 2.07149 A2 2.10647 0.00015 0.00000 0.00290 0.00291 2.10938 A3 2.08435 0.00028 0.00000 0.00499 0.00507 2.08942 A4 2.09517 0.00172 0.00000 0.00357 0.00393 2.09910 A5 2.13897 -0.00110 0.00000 -0.01248 -0.01516 2.12381 A6 1.58915 -0.00021 0.00000 0.04031 0.04058 1.62974 A7 2.02202 -0.00075 0.00000 -0.00675 -0.00682 2.01519 A8 1.75250 -0.00033 0.00000 -0.02417 -0.02426 1.72824 A9 1.59197 0.00096 0.00000 0.04434 0.04496 1.63693 A10 2.10154 0.00013 0.00000 0.00421 0.00436 2.10590 A11 2.04088 -0.00058 0.00000 0.02676 0.02476 2.06564 A12 1.72588 0.00084 0.00000 -0.02801 -0.02800 1.69788 A13 1.99918 -0.00004 0.00000 0.00536 0.00467 2.00385 A14 1.68093 0.00018 0.00000 0.00863 0.00859 1.68953 A15 1.80820 -0.00015 0.00000 -0.04719 -0.04620 1.76201 A16 2.03383 0.00247 0.00000 0.01019 0.00987 2.04370 A17 2.10789 -0.00039 0.00000 -0.00580 -0.00556 2.10233 A18 2.12739 -0.00195 0.00000 -0.00524 -0.00511 2.12228 A19 1.90225 0.00004 0.00000 0.00427 0.00481 1.90706 A20 1.91727 0.00044 0.00000 -0.01349 -0.01301 1.90426 A21 1.96112 -0.00076 0.00000 0.00709 0.00529 1.96642 A22 1.82806 0.00008 0.00000 0.00724 0.00701 1.83507 A23 1.91922 0.00104 0.00000 0.00441 0.00465 1.92387 A24 1.93109 -0.00076 0.00000 -0.00938 -0.00864 1.92246 A25 1.95844 0.00066 0.00000 0.00824 0.00663 1.96506 A26 1.93675 -0.00031 0.00000 -0.00575 -0.00528 1.93146 A27 1.86123 0.00025 0.00000 0.00523 0.00571 1.86695 A28 1.92640 0.00031 0.00000 0.00167 0.00207 1.92846 A29 1.91020 -0.00081 0.00000 -0.00186 -0.00135 1.90885 A30 1.86730 -0.00015 0.00000 -0.00821 -0.00845 1.85885 A31 1.81651 -0.00129 0.00000 0.03404 0.03340 1.84992 A32 1.41452 0.00091 0.00000 0.05854 0.05933 1.47386 A33 1.76631 0.00075 0.00000 0.00741 0.00809 1.77439 A34 2.34414 -0.00038 0.00000 -0.01161 -0.01566 2.32848 A35 1.91708 0.00054 0.00000 -0.00414 -0.00527 1.91181 A36 1.98225 -0.00025 0.00000 -0.01730 -0.01904 1.96321 A37 1.94385 -0.00093 0.00000 -0.02955 -0.03000 1.91386 A38 1.65879 -0.00021 0.00000 -0.06274 -0.06107 1.59772 A39 1.76081 0.00248 0.00000 0.00601 0.00701 1.76783 A40 2.22179 0.00074 0.00000 0.04655 0.04382 2.26561 A41 1.89126 -0.00199 0.00000 0.01047 0.00978 1.90104 A42 1.92355 0.00066 0.00000 0.00901 0.00746 1.93101 A43 2.02143 0.00014 0.00000 0.00075 0.00070 2.02213 A44 1.87833 -0.00038 0.00000 0.00386 0.00438 1.88271 A45 1.90254 -0.00010 0.00000 -0.00828 -0.00765 1.89489 A46 1.90186 -0.00096 0.00000 -0.00247 -0.00182 1.90003 A47 1.89862 -0.00068 0.00000 -0.00086 -0.00035 1.89827 A48 1.85393 0.00220 0.00000 0.00779 0.00527 1.85920 A49 1.86794 -0.00074 0.00000 0.00879 0.00652 1.87447 A50 1.86630 0.00021 0.00000 0.00946 0.00675 1.87305 D1 -2.89531 -0.00068 0.00000 -0.01811 -0.01887 -2.91418 D2 0.50434 0.00003 0.00000 0.05623 0.05556 0.55990 D3 -1.10331 -0.00092 0.00000 -0.02167 -0.02205 -1.12536 D4 0.08670 -0.00008 0.00000 -0.03137 -0.03164 0.05506 D5 -2.79683 0.00063 0.00000 0.04297 0.04279 -2.75404 D6 1.87870 -0.00032 0.00000 -0.03493 -0.03482 1.84388 D7 0.02073 0.00006 0.00000 -0.01491 -0.01480 0.00593 D8 2.98615 0.00066 0.00000 -0.02067 -0.02021 2.96594 D9 -2.96333 -0.00052 0.00000 -0.00165 -0.00200 -2.96533 D10 0.00209 0.00008 0.00000 -0.00741 -0.00741 -0.00531 D11 -2.44898 -0.00030 0.00000 -0.12841 -0.12808 -2.57706 D12 1.84059 -0.00065 0.00000 -0.13211 -0.13202 1.70857 D13 -0.31720 0.00055 0.00000 -0.11510 -0.11514 -0.43233 D14 0.94063 0.00004 0.00000 -0.05844 -0.05856 0.88207 D15 -1.05299 -0.00031 0.00000 -0.06215 -0.06250 -1.11549 D16 3.07242 0.00088 0.00000 -0.04513 -0.04562 3.02679 D17 -0.84288 0.00002 0.00000 -0.05274 -0.05291 -0.89578 D18 -2.83649 -0.00033 0.00000 -0.05645 -0.05685 -2.89334 D19 1.28891 0.00087 0.00000 -0.03943 -0.03997 1.24894 D20 1.06537 -0.00178 0.00000 -0.02610 -0.02579 1.03958 D21 -1.26628 -0.00154 0.00000 -0.02635 -0.02700 -1.29328 D22 3.05465 -0.00135 0.00000 -0.01672 -0.01697 3.03768 D23 -3.10892 -0.00010 0.00000 -0.01655 -0.01630 -3.12521 D24 0.84262 0.00013 0.00000 -0.01679 -0.01750 0.82512 D25 -1.11964 0.00033 0.00000 -0.00716 -0.00747 -1.12711 D26 -1.07432 -0.00071 0.00000 -0.01666 -0.01695 -1.09127 D27 2.87722 -0.00047 0.00000 -0.01690 -0.01816 2.85906 D28 0.91496 -0.00028 0.00000 -0.00728 -0.00813 0.90683 D29 3.02535 0.00139 0.00000 -0.03970 -0.03927 2.98608 D30 0.06205 0.00061 0.00000 -0.03383 -0.03377 0.02829 D31 -0.69259 0.00048 0.00000 0.02941 0.03010 -0.66249 D32 2.62730 -0.00030 0.00000 0.03528 0.03560 2.66290 D33 1.23197 0.00060 0.00000 -0.03341 -0.03293 1.19904 D34 -1.73133 -0.00018 0.00000 -0.02754 -0.02743 -1.75875 D35 0.82967 -0.00041 0.00000 -0.09450 -0.09479 0.73489 D36 2.99387 0.00025 0.00000 -0.09057 -0.09118 2.90270 D37 -1.26168 0.00005 0.00000 -0.10034 -0.10072 -1.36240 D38 -2.85490 -0.00120 0.00000 -0.03032 -0.02997 -2.88487 D39 -0.69069 -0.00054 0.00000 -0.02639 -0.02636 -0.71706 D40 1.33694 -0.00075 0.00000 -0.03616 -0.03591 1.30103 D41 -1.04707 -0.00108 0.00000 -0.04334 -0.04271 -1.08978 D42 1.11714 -0.00043 0.00000 -0.03941 -0.03910 1.07803 D43 -3.13842 -0.00063 0.00000 -0.04919 -0.04865 3.09612 D44 -0.98038 0.00017 0.00000 -0.01959 -0.01970 -1.00008 D45 1.34886 0.00046 0.00000 -0.01822 -0.01705 1.33182 D46 -2.98435 0.00152 0.00000 -0.02308 -0.02266 -3.00701 D47 -3.11300 -0.00020 0.00000 -0.01974 -0.01998 -3.13298 D48 -0.78376 0.00009 0.00000 -0.01837 -0.01732 -0.80108 D49 1.16621 0.00114 0.00000 -0.02323 -0.02293 1.14328 D50 1.12505 -0.00018 0.00000 -0.01652 -0.01639 1.10866 D51 -2.82890 0.00011 0.00000 -0.01515 -0.01373 -2.84262 D52 -0.87893 0.00116 0.00000 -0.02001 -0.01934 -0.89826 D53 -0.31754 0.00041 0.00000 0.12816 0.12811 -0.18942 D54 -2.48749 0.00011 0.00000 0.12841 0.12860 -2.35889 D55 1.74504 0.00060 0.00000 0.13856 0.13849 1.88353 D56 1.80460 0.00068 0.00000 0.14155 0.14128 1.94588 D57 -0.36535 0.00037 0.00000 0.14180 0.14177 -0.22359 D58 -2.41601 0.00087 0.00000 0.15194 0.15166 -2.26435 D59 -2.46759 0.00094 0.00000 0.14751 0.14750 -2.32009 D60 1.64564 0.00064 0.00000 0.14776 0.14799 1.79363 D61 -0.40502 0.00114 0.00000 0.15791 0.15788 -0.24714 D62 -0.05644 -0.00021 0.00000 0.02940 0.02944 -0.02700 D63 -2.05714 0.00047 0.00000 0.11599 0.11783 -1.93931 D64 1.86511 0.00120 0.00000 0.02747 0.02792 1.89303 D65 1.53494 -0.00029 0.00000 0.14299 0.14179 1.67673 D66 -0.46576 0.00039 0.00000 0.22958 0.23019 -0.23558 D67 -2.82669 0.00112 0.00000 0.14106 0.14027 -2.68642 D68 -1.93551 -0.00067 0.00000 0.00700 0.00681 -1.92870 D69 2.34698 0.00001 0.00000 0.09359 0.09520 2.44218 D70 -0.01395 0.00074 0.00000 0.00507 0.00529 -0.00866 D71 -2.03683 0.00094 0.00000 0.03281 0.03364 -2.00319 D72 -0.12434 0.00003 0.00000 0.07275 0.07288 -0.05147 D73 2.76235 -0.00033 0.00000 -0.03208 -0.03165 2.73071 D74 2.19091 -0.00183 0.00000 -0.10854 -0.10896 2.08195 D75 0.14786 -0.00119 0.00000 -0.08225 -0.08234 0.06552 D76 -2.35453 -0.00089 0.00000 -0.17256 -0.17119 -2.52573 D77 -1.82404 -0.00126 0.00000 -0.11802 -0.11757 -1.94161 D78 2.25434 -0.00055 0.00000 -0.11990 -0.12016 2.13418 D79 0.21162 -0.00045 0.00000 -0.12182 -0.12164 0.08999 D80 1.80017 0.00139 0.00000 0.12863 0.12834 1.92851 D81 -2.26406 0.00103 0.00000 0.12329 0.12376 -2.14029 D82 -0.21918 0.00073 0.00000 0.12412 0.12426 -0.09492 Item Value Threshold Converged? Maximum Force 0.009806 0.000450 NO RMS Force 0.001372 0.000300 NO Maximum Displacement 0.272838 0.001800 NO RMS Displacement 0.056220 0.001200 NO Predicted change in Energy=-3.373745D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.818876 0.047928 0.096710 2 6 0 -0.926455 -0.632511 0.910369 3 6 0 -0.741585 2.072052 0.804898 4 6 0 -1.739802 1.450894 0.032895 5 1 0 -2.457898 -0.488026 -0.600513 6 1 0 -0.818449 -1.712647 0.823766 7 1 0 -0.532400 3.135720 0.691225 8 1 0 -2.307593 1.999976 -0.709459 9 6 0 -0.402676 -0.030434 2.185318 10 1 0 0.634205 -0.388689 2.361008 11 1 0 -0.992125 -0.419813 3.039341 12 6 0 -0.439331 1.509403 2.173510 13 1 0 0.509830 1.922534 2.564690 14 1 0 -1.242333 1.864084 2.854469 15 6 0 0.857738 -0.002863 -0.294856 16 6 0 0.871817 1.392061 -0.260840 17 6 0 2.673767 0.639187 0.974813 18 1 0 0.499387 -0.717423 -1.005926 19 1 0 0.688059 2.101936 -1.047644 20 1 0 3.653221 0.635742 0.475193 21 1 0 2.695688 0.604933 2.070094 22 8 0 1.917615 -0.503217 0.483304 23 8 0 1.948811 1.822101 0.560247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386165 0.000000 3 C 2.399825 2.712925 0.000000 4 C 1.406641 2.402514 1.406508 0.000000 5 H 1.087068 2.156144 3.387464 2.162470 0.000000 6 H 2.151532 1.088972 3.785527 3.388564 2.493203 7 H 3.397488 3.795111 1.089986 2.174823 4.302053 8 H 2.167774 3.385465 2.179645 1.083958 2.494917 9 C 2.524687 1.504107 2.537886 2.935160 3.492017 10 H 3.366792 2.144636 3.220174 3.800012 4.282707 11 H 3.092148 2.140579 3.356321 3.619017 3.924498 12 C 2.890009 2.533893 1.510308 2.505371 3.969829 13 H 3.876589 3.365702 2.164547 3.419544 4.963539 14 H 3.352023 3.179983 2.120080 2.894734 4.352806 15 C 2.705580 2.243294 2.841225 2.994669 3.364855 16 C 3.028921 2.950323 2.049695 2.628744 3.838894 17 C 4.615679 3.818765 3.707641 4.585376 5.485094 18 H 2.678789 2.390067 3.549685 3.285531 2.993747 19 H 3.437036 3.730640 2.340232 2.736043 4.099375 20 H 5.516577 4.771926 4.635300 5.472184 6.306011 21 H 4.958406 3.999519 3.945631 4.953726 5.906450 22 O 3.796653 2.878860 3.715747 4.171105 4.507772 23 O 4.190229 3.796691 2.713035 3.744565 5.109123 6 7 8 9 10 6 H 0.000000 7 H 4.858606 0.000000 8 H 4.283912 2.530443 0.000000 9 C 2.203754 3.503380 4.016342 0.000000 10 H 2.495232 4.070700 4.877260 1.111007 0.000000 11 H 2.571062 4.285651 4.651810 1.108342 1.762400 12 C 3.513851 2.202439 3.470242 1.540318 2.188695 13 H 4.243782 2.463318 4.320176 2.188761 2.323512 14 H 4.134784 2.607813 3.722207 2.177610 2.973195 15 C 2.642778 3.571490 3.768630 2.782205 2.693036 16 C 3.697646 2.432817 3.267945 3.103468 3.178304 17 C 4.213017 4.073402 5.431617 3.373161 2.671681 18 H 2.464738 4.334930 3.918072 3.386696 3.385629 19 H 4.508080 2.362603 3.016404 4.023524 4.221969 20 H 5.062832 4.880162 6.228630 4.451811 3.704081 21 H 4.390179 4.327437 5.891085 3.164938 2.306866 22 O 3.010760 4.391772 5.053814 2.916183 2.277285 23 O 4.496845 2.810544 4.445309 3.406205 3.139828 11 12 13 14 15 11 H 0.000000 12 C 2.185661 0.000000 13 H 2.822720 1.106619 0.000000 14 H 2.304987 1.110998 1.776926 0.000000 15 C 3.835715 3.172092 3.464852 4.220668 0.000000 16 C 4.200995 2.767479 2.897595 3.794415 1.395410 17 C 4.338493 3.447540 2.976124 4.513238 2.307001 18 H 4.321732 3.993590 4.440584 4.959881 1.069875 19 H 5.087797 3.463804 3.621175 4.359986 2.241798 20 H 5.410018 4.516254 3.987824 5.579985 2.969094 21 H 3.948356 3.264522 2.599745 4.208173 3.056218 22 O 3.873869 3.530245 3.492606 4.605628 1.406850 23 O 4.452099 2.898900 2.469524 3.930473 2.291754 16 17 18 19 20 16 C 0.000000 17 C 2.310991 0.000000 18 H 2.267990 3.239081 0.000000 19 H 1.075523 3.189515 2.825973 0.000000 20 H 2.974890 1.099528 3.737839 3.641557 0.000000 21 H 3.062569 1.096035 4.004281 3.998985 1.860518 22 O 2.289000 1.455485 2.067622 3.262274 2.075963 23 O 1.420927 1.448002 3.317064 2.062309 2.078387 21 22 23 21 H 0.000000 22 O 2.085976 0.000000 23 O 2.078210 2.326800 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 2.048868 0.677161 -0.700561 2 6 0 1.166557 1.360770 0.121424 3 6 0 1.026613 -1.348251 0.081654 4 6 0 1.992849 -0.728039 -0.730743 5 1 0 2.659582 1.207807 -1.426619 6 1 0 1.037277 2.436648 0.013569 7 1 0 0.833247 -2.417646 -0.002452 8 1 0 2.550278 -1.284232 -1.475651 9 6 0 0.687558 0.779210 1.423225 10 1 0 -0.350433 1.123708 1.618758 11 1 0 1.292562 1.198002 2.252083 12 6 0 0.751003 -0.759647 1.444965 13 1 0 -0.179995 -1.179799 1.870784 14 1 0 1.577954 -1.084942 2.111785 15 6 0 -0.637692 0.673450 -1.020786 16 6 0 -0.626290 -0.720367 -0.955132 17 6 0 -2.407720 0.029836 0.311510 18 1 0 -0.311022 1.377539 -1.757113 19 1 0 -0.451048 -1.444837 -1.730493 20 1 0 -3.400024 0.005188 -0.161446 21 1 0 -2.401103 0.088772 1.405940 22 8 0 -1.685146 1.173386 -0.225720 23 8 0 -1.673323 -1.149755 -0.095841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9081634 1.0940207 1.0195386 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2603747812 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.004846 0.002474 -0.005396 Ang= -0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.416063952451E-02 A.U. after 16 cycles NFock= 15 Conv=0.81D-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 -0.000914444 0.002044878 -0.000748826 2 6 0.000925247 -0.000110013 -0.000574048 3 6 -0.005680942 -0.004055973 -0.006484153 4 6 0.006459301 0.001951672 0.004683648 5 1 -0.000108681 0.000022266 0.000300428 6 1 0.000311112 0.000289531 0.000953232 7 1 -0.000972464 0.000433976 0.000204077 8 1 0.000415321 0.000198920 0.000857467 9 6 0.000683420 -0.000819888 -0.000372057 10 1 -0.000026734 -0.000422955 0.000688129 11 1 -0.001042640 0.000460291 -0.000406110 12 6 -0.000864431 -0.000667532 -0.000332560 13 1 0.000377632 -0.000096800 -0.000681492 14 1 0.000733838 0.000216233 0.000904520 15 6 -0.000021969 -0.005761315 0.001371395 16 6 -0.001946669 0.006672276 0.001591165 17 6 -0.000528058 0.000111453 0.000317719 18 1 0.000705636 -0.000416269 -0.000169725 19 1 -0.000770161 0.001094038 -0.000520998 20 1 0.000244073 -0.000037016 0.000516304 21 1 -0.000682718 -0.000105432 0.000100530 22 8 0.000426749 -0.001776354 -0.000693187 23 8 0.002277582 0.000774012 -0.001505457 ------------------------------------------------------------------- Cartesian Forces: Max 0.006672276 RMS 0.002002895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008060094 RMS 0.000946462 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07842 0.00071 0.00193 0.00324 0.00420 Eigenvalues --- 0.01014 0.01241 0.01544 0.01753 0.02119 Eigenvalues --- 0.02294 0.02598 0.02851 0.02874 0.03029 Eigenvalues --- 0.03078 0.03097 0.03358 0.03605 0.03773 Eigenvalues --- 0.04037 0.04489 0.04635 0.05736 0.05964 Eigenvalues --- 0.06043 0.06410 0.06515 0.06552 0.06948 Eigenvalues --- 0.07848 0.08687 0.08799 0.09047 0.09378 Eigenvalues --- 0.09418 0.09669 0.11763 0.13682 0.18346 Eigenvalues --- 0.22378 0.22974 0.23451 0.23773 0.24815 Eigenvalues --- 0.25134 0.25323 0.25833 0.25840 0.25864 Eigenvalues --- 0.26464 0.26877 0.27895 0.28334 0.29092 Eigenvalues --- 0.30411 0.31191 0.32005 0.32832 0.34598 Eigenvalues --- 0.41869 0.49039 0.65315 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D76 D63 1 -0.59505 -0.53874 -0.17084 0.15903 -0.13491 D32 A38 D5 D31 D35 1 -0.13103 0.13053 0.12908 -0.12783 0.11582 RFO step: Lambda0=2.465457006D-06 Lambda=-1.68837310D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04543518 RMS(Int)= 0.00163027 Iteration 2 RMS(Cart)= 0.00197509 RMS(Int)= 0.00040965 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00040965 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61947 0.00090 0.00000 0.00464 0.00486 2.62433 R2 2.65817 -0.00025 0.00000 -0.00186 -0.00142 2.65675 R3 2.05426 -0.00014 0.00000 -0.00106 -0.00106 2.05320 R4 2.05786 -0.00033 0.00000 -0.00296 -0.00296 2.05489 R5 2.84235 -0.00114 0.00000 0.00003 -0.00019 2.84216 R6 4.23921 -0.00057 0.00000 -0.05411 -0.05417 4.18504 R7 2.65791 -0.00806 0.00000 -0.03221 -0.03202 2.62590 R8 2.05978 0.00022 0.00000 0.00092 0.00092 2.06070 R9 2.85407 0.00053 0.00000 -0.00101 -0.00106 2.85301 R10 3.87336 -0.00093 0.00000 0.02046 0.02046 3.89382 R11 2.04838 -0.00070 0.00000 0.00165 0.00165 2.05004 R12 2.09950 0.00022 0.00000 -0.00193 -0.00193 2.09757 R13 2.09446 0.00008 0.00000 0.00249 0.00249 2.09695 R14 2.91078 -0.00026 0.00000 0.00087 0.00052 2.91130 R15 2.09121 0.00005 0.00000 0.00177 0.00177 2.09297 R16 2.09948 0.00009 0.00000 -0.00055 -0.00055 2.09893 R17 2.63694 0.00547 0.00000 0.00488 0.00483 2.64177 R18 2.02177 0.00015 0.00000 0.00012 0.00012 2.02189 R19 2.65856 -0.00017 0.00000 0.00036 0.00054 2.65910 R20 2.03244 0.00123 0.00000 0.00167 0.00167 2.03411 R21 2.68516 0.00061 0.00000 -0.00308 -0.00324 2.68193 R22 2.07781 -0.00002 0.00000 -0.00227 -0.00227 2.07554 R23 2.07121 0.00009 0.00000 0.00212 0.00212 2.07332 R24 2.75047 0.00107 0.00000 -0.00078 -0.00069 2.74977 R25 2.73633 0.00121 0.00000 0.00342 0.00329 2.73961 A1 2.07149 -0.00049 0.00000 -0.00676 -0.00703 2.06446 A2 2.10938 0.00022 0.00000 0.00177 0.00189 2.11127 A3 2.08942 0.00033 0.00000 0.00442 0.00457 2.09399 A4 2.09910 0.00119 0.00000 0.01710 0.01726 2.11636 A5 2.12381 -0.00080 0.00000 -0.01473 -0.01520 2.10861 A6 1.62974 -0.00025 0.00000 0.00968 0.00972 1.63946 A7 2.01519 -0.00047 0.00000 -0.00864 -0.00855 2.00664 A8 1.72824 -0.00020 0.00000 -0.01181 -0.01176 1.71647 A9 1.63693 0.00066 0.00000 0.02071 0.02088 1.65781 A10 2.10590 -0.00008 0.00000 0.00338 0.00355 2.10945 A11 2.06564 -0.00019 0.00000 0.00798 0.00766 2.07330 A12 1.69788 0.00070 0.00000 -0.00012 -0.00021 1.69767 A13 2.00385 0.00009 0.00000 0.00038 0.00019 2.00403 A14 1.68953 -0.00016 0.00000 -0.00950 -0.00950 1.68002 A15 1.76201 -0.00017 0.00000 -0.01497 -0.01480 1.74721 A16 2.04370 0.00174 0.00000 0.01124 0.01095 2.05465 A17 2.10233 -0.00019 0.00000 -0.00394 -0.00380 2.09853 A18 2.12228 -0.00146 0.00000 -0.00836 -0.00822 2.11406 A19 1.90706 0.00002 0.00000 0.00489 0.00512 1.91219 A20 1.90426 0.00030 0.00000 -0.00926 -0.00898 1.89528 A21 1.96642 -0.00063 0.00000 0.00198 0.00098 1.96740 A22 1.83507 0.00002 0.00000 0.00419 0.00409 1.83916 A23 1.92387 0.00074 0.00000 0.00778 0.00799 1.93185 A24 1.92246 -0.00040 0.00000 -0.00952 -0.00923 1.91323 A25 1.96506 0.00061 0.00000 0.00421 0.00340 1.96846 A26 1.93146 -0.00027 0.00000 -0.00704 -0.00675 1.92472 A27 1.86695 0.00004 0.00000 0.00831 0.00849 1.87544 A28 1.92846 0.00006 0.00000 0.00160 0.00180 1.93026 A29 1.90885 -0.00046 0.00000 0.00064 0.00088 1.90972 A30 1.85885 -0.00001 0.00000 -0.00813 -0.00824 1.85062 A31 1.84992 -0.00090 0.00000 0.01620 0.01599 1.86591 A32 1.47386 0.00064 0.00000 0.01649 0.01652 1.49038 A33 1.77439 0.00022 0.00000 0.00243 0.00282 1.77721 A34 2.32848 -0.00025 0.00000 -0.00371 -0.00399 2.32449 A35 1.91181 0.00053 0.00000 0.00271 0.00195 1.91377 A36 1.96321 -0.00026 0.00000 -0.01576 -0.01561 1.94760 A37 1.91386 -0.00057 0.00000 -0.01534 -0.01541 1.89845 A38 1.59772 -0.00012 0.00000 -0.01889 -0.01866 1.57906 A39 1.76783 0.00130 0.00000 0.01788 0.01842 1.78625 A40 2.26561 0.00040 0.00000 0.02046 0.02043 2.28604 A41 1.90104 -0.00094 0.00000 0.00103 0.00033 1.90138 A42 1.93101 0.00035 0.00000 -0.00884 -0.00848 1.92253 A43 2.02213 0.00007 0.00000 0.00140 0.00138 2.02351 A44 1.88271 -0.00028 0.00000 0.00370 0.00408 1.88679 A45 1.89489 -0.00014 0.00000 -0.00406 -0.00360 1.89129 A46 1.90003 -0.00061 0.00000 -0.00629 -0.00575 1.89429 A47 1.89827 -0.00053 0.00000 -0.00084 -0.00040 1.89787 A48 1.85920 0.00166 0.00000 0.00670 0.00470 1.86390 A49 1.87447 -0.00087 0.00000 0.00015 -0.00196 1.87250 A50 1.87305 -0.00034 0.00000 0.00264 -0.00027 1.87278 D1 -2.91418 -0.00039 0.00000 0.00148 0.00124 -2.91294 D2 0.55990 -0.00004 0.00000 0.02542 0.02527 0.58517 D3 -1.12536 -0.00055 0.00000 -0.00322 -0.00320 -1.12856 D4 0.05506 0.00000 0.00000 -0.00186 -0.00202 0.05304 D5 -2.75404 0.00036 0.00000 0.02209 0.02201 -2.73203 D6 1.84388 -0.00016 0.00000 -0.00655 -0.00646 1.83742 D7 0.00593 0.00005 0.00000 0.00745 0.00741 0.01334 D8 2.96594 0.00045 0.00000 0.00017 0.00022 2.96616 D9 -2.96533 -0.00033 0.00000 0.01099 0.01089 -2.95444 D10 -0.00531 0.00007 0.00000 0.00372 0.00370 -0.00162 D11 -2.57706 -0.00004 0.00000 -0.08528 -0.08501 -2.66207 D12 1.70857 -0.00023 0.00000 -0.08789 -0.08774 1.62083 D13 -0.43233 0.00050 0.00000 -0.07041 -0.07028 -0.50262 D14 0.88207 0.00000 0.00000 -0.06712 -0.06718 0.81489 D15 -1.11549 -0.00020 0.00000 -0.06973 -0.06990 -1.18539 D16 3.02679 0.00053 0.00000 -0.05225 -0.05245 2.97434 D17 -0.89578 -0.00003 0.00000 -0.06281 -0.06288 -0.95866 D18 -2.89334 -0.00022 0.00000 -0.06542 -0.06561 -2.95894 D19 1.24894 0.00050 0.00000 -0.04793 -0.04815 1.20079 D20 1.03958 -0.00121 0.00000 -0.02298 -0.02287 1.01671 D21 -1.29328 -0.00102 0.00000 -0.02635 -0.02656 -1.31983 D22 3.03768 -0.00086 0.00000 -0.01322 -0.01369 3.02399 D23 -3.12521 -0.00007 0.00000 -0.00525 -0.00503 -3.13024 D24 0.82512 0.00012 0.00000 -0.00862 -0.00871 0.81640 D25 -1.12711 0.00027 0.00000 0.00451 0.00416 -1.12295 D26 -1.09127 -0.00045 0.00000 -0.01155 -0.01133 -1.10260 D27 2.85906 -0.00025 0.00000 -0.01492 -0.01502 2.84404 D28 0.90683 -0.00010 0.00000 -0.00179 -0.00215 0.90468 D29 2.98608 0.00071 0.00000 -0.02133 -0.02124 2.96485 D30 0.02829 0.00016 0.00000 -0.01449 -0.01450 0.01379 D31 -0.66249 0.00032 0.00000 0.00447 0.00460 -0.65789 D32 2.66290 -0.00024 0.00000 0.01131 0.01134 2.67424 D33 1.19904 0.00048 0.00000 -0.01082 -0.01069 1.18835 D34 -1.75875 -0.00007 0.00000 -0.00398 -0.00395 -1.76270 D35 0.73489 -0.00015 0.00000 -0.05339 -0.05339 0.68150 D36 2.90270 0.00017 0.00000 -0.05353 -0.05366 2.84904 D37 -1.36240 0.00004 0.00000 -0.06216 -0.06219 -1.42459 D38 -2.88487 -0.00056 0.00000 -0.02836 -0.02827 -2.91314 D39 -0.71706 -0.00024 0.00000 -0.02850 -0.02854 -0.74559 D40 1.30103 -0.00037 0.00000 -0.03713 -0.03707 1.26396 D41 -1.08978 -0.00081 0.00000 -0.04686 -0.04665 -1.13643 D42 1.07803 -0.00049 0.00000 -0.04700 -0.04692 1.03111 D43 3.09612 -0.00062 0.00000 -0.05563 -0.05545 3.04067 D44 -1.00008 -0.00008 0.00000 -0.01505 -0.01516 -1.01524 D45 1.33182 0.00009 0.00000 -0.00759 -0.00718 1.32464 D46 -3.00701 0.00056 0.00000 -0.01899 -0.01836 -3.02537 D47 -3.13298 -0.00012 0.00000 -0.01637 -0.01666 3.13355 D48 -0.80108 0.00006 0.00000 -0.00891 -0.00867 -0.80975 D49 1.14328 0.00053 0.00000 -0.02031 -0.01985 1.12343 D50 1.10866 -0.00012 0.00000 -0.01065 -0.01103 1.09763 D51 -2.84262 0.00005 0.00000 -0.00319 -0.00305 -2.84567 D52 -0.89826 0.00052 0.00000 -0.01459 -0.01423 -0.91249 D53 -0.18942 0.00032 0.00000 0.08091 0.08098 -0.10844 D54 -2.35889 0.00018 0.00000 0.08582 0.08596 -2.27293 D55 1.88353 0.00044 0.00000 0.09440 0.09440 1.97794 D56 1.94588 0.00044 0.00000 0.09427 0.09421 2.04009 D57 -0.22359 0.00030 0.00000 0.09918 0.09919 -0.12440 D58 -2.26435 0.00056 0.00000 0.10776 0.10764 -2.15672 D59 -2.32009 0.00066 0.00000 0.09834 0.09840 -2.22169 D60 1.79363 0.00052 0.00000 0.10325 0.10337 1.89700 D61 -0.24714 0.00078 0.00000 0.11182 0.11182 -0.13532 D62 -0.02700 -0.00028 0.00000 0.02080 0.02086 -0.00615 D63 -1.93931 0.00019 0.00000 0.05020 0.05051 -1.88880 D64 1.89303 0.00049 0.00000 0.03467 0.03493 1.92796 D65 1.67673 -0.00035 0.00000 0.05905 0.05890 1.73563 D66 -0.23558 0.00012 0.00000 0.08846 0.08855 -0.14703 D67 -2.68642 0.00042 0.00000 0.07292 0.07297 -2.61345 D68 -1.92870 -0.00033 0.00000 0.00920 0.00909 -1.91962 D69 2.44218 0.00015 0.00000 0.03861 0.03873 2.48091 D70 -0.00866 0.00044 0.00000 0.02307 0.02316 0.01449 D71 -2.00319 0.00064 0.00000 0.03474 0.03491 -1.96828 D72 -0.05147 -0.00007 0.00000 0.05504 0.05494 0.00347 D73 2.73071 -0.00010 0.00000 0.01873 0.01881 2.74951 D74 2.08195 -0.00102 0.00000 -0.10051 -0.10048 1.98147 D75 0.06552 -0.00064 0.00000 -0.09215 -0.09204 -0.02652 D76 -2.52573 -0.00055 0.00000 -0.11618 -0.11574 -2.64147 D77 -1.94161 -0.00077 0.00000 -0.11007 -0.10975 -2.05136 D78 2.13418 -0.00027 0.00000 -0.11016 -0.11040 2.02379 D79 0.08999 -0.00023 0.00000 -0.10957 -0.10951 -0.01953 D80 1.92851 0.00091 0.00000 0.12863 0.12842 2.05694 D81 -2.14029 0.00055 0.00000 0.12707 0.12745 -2.01284 D82 -0.09492 0.00045 0.00000 0.12285 0.12302 0.02810 Item Value Threshold Converged? Maximum Force 0.008060 0.000450 NO RMS Force 0.000946 0.000300 NO Maximum Displacement 0.269772 0.001800 NO RMS Displacement 0.045624 0.001200 NO Predicted change in Energy=-1.103018D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.813812 0.046616 0.100562 2 6 0 -0.903154 -0.638178 0.894507 3 6 0 -0.743131 2.066138 0.807798 4 6 0 -1.739001 1.449925 0.059855 5 1 0 -2.456691 -0.483216 -0.596924 6 1 0 -0.774199 -1.714229 0.805454 7 1 0 -0.531606 3.129338 0.689482 8 1 0 -2.320217 2.007122 -0.667182 9 6 0 -0.403688 -0.043251 2.182386 10 1 0 0.608750 -0.439175 2.406621 11 1 0 -1.049505 -0.400499 3.011024 12 6 0 -0.393399 1.497169 2.161790 13 1 0 0.587692 1.884781 2.499269 14 1 0 -1.141146 1.881191 2.887783 15 6 0 0.848906 -0.004265 -0.302578 16 6 0 0.863595 1.393591 -0.293048 17 6 0 2.636684 0.658022 0.993371 18 1 0 0.514683 -0.728141 -1.016064 19 1 0 0.642679 2.107157 -1.068076 20 1 0 3.657875 0.635868 0.589640 21 1 0 2.552931 0.653556 2.087315 22 8 0 1.918333 -0.494008 0.469763 23 8 0 1.968040 1.837417 0.479862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388736 0.000000 3 C 2.392699 2.710433 0.000000 4 C 1.405891 2.399053 1.389566 0.000000 5 H 1.086509 2.159133 3.377681 2.164133 0.000000 6 H 2.162924 1.087403 3.780495 3.390963 2.512536 7 H 3.390289 3.791340 1.090475 2.162097 4.290844 8 H 2.165516 3.382979 2.160150 1.084833 2.495064 9 C 2.516052 1.504007 2.540519 2.918522 3.483239 10 H 3.379749 2.147544 3.265029 3.819417 4.291869 11 H 3.042181 2.134842 3.321501 3.550897 3.873538 12 C 2.893153 2.534869 1.509746 2.496198 3.973612 13 H 3.860035 3.341138 2.159875 3.399021 4.945916 14 H 3.403931 3.221336 2.125785 2.922430 4.411831 15 C 2.693544 2.214627 2.837972 2.990533 3.353059 16 C 3.022876 2.942749 2.060521 2.627017 3.826100 17 C 4.580157 3.770989 3.666112 4.543697 5.456549 18 H 2.696107 2.380890 3.566029 3.313709 3.010769 19 H 3.412608 3.711899 2.332607 2.715986 4.066707 20 H 5.525013 4.745432 4.632723 5.483578 6.328364 21 H 4.835701 3.877614 3.807437 4.813053 5.796007 22 O 3.789127 2.856918 3.708370 4.162089 4.503195 23 O 4.201576 3.813693 2.740494 3.750828 5.111071 6 7 8 9 10 6 H 0.000000 7 H 4.851025 0.000000 8 H 4.290371 2.509788 0.000000 9 C 2.196677 3.508625 3.999644 0.000000 10 H 2.470231 4.121076 4.900151 1.109985 0.000000 11 H 2.581901 4.256469 4.576084 1.109660 1.765391 12 C 3.506812 2.202446 3.460601 1.540592 2.194009 13 H 4.204358 2.465174 4.300851 2.191017 2.325897 14 H 4.171065 2.600372 3.747511 2.178280 2.945803 15 C 2.605030 3.565034 3.771200 2.783084 2.754374 16 C 3.680710 2.434085 3.263901 3.130223 3.272948 17 C 4.158967 4.029618 5.398923 3.339072 2.704373 18 H 2.439573 4.345545 3.954749 3.397435 3.436149 19 H 4.485604 2.347938 2.991568 4.035423 4.307955 20 H 5.021236 4.876384 6.260792 4.415239 3.708679 21 H 4.280113 4.194974 5.759077 3.039107 2.252967 22 O 2.975123 4.379397 5.051098 2.920281 2.338682 23 O 4.498897 2.821566 4.442259 3.472836 3.277643 11 12 13 14 15 11 H 0.000000 12 C 2.180096 0.000000 13 H 2.857413 1.107554 0.000000 14 H 2.286853 1.110704 1.771959 0.000000 15 C 3.839391 3.141772 3.389258 4.206383 0.000000 16 C 4.218483 2.759889 2.848583 3.791362 1.397966 17 C 4.333518 3.354218 2.823302 4.399652 2.305267 18 H 4.332605 3.984391 4.380669 4.978996 1.069937 19 H 5.078472 3.446386 3.574692 4.345332 2.255353 20 H 5.394124 4.430160 3.825244 5.464695 3.015979 21 H 3.865464 3.065631 2.355373 3.974172 3.007992 22 O 3.908300 3.488817 3.398255 4.566049 1.407136 23 O 4.529970 2.919083 2.446550 3.932816 2.292698 16 17 18 19 20 16 C 0.000000 17 C 2.310797 0.000000 18 H 2.268533 3.234527 0.000000 19 H 1.076405 3.213349 2.838662 0.000000 20 H 3.026761 1.098326 3.783974 3.742207 0.000000 21 H 3.011252 1.097155 3.961629 3.964658 1.861248 22 O 2.292899 1.455118 2.057360 3.279984 2.077739 23 O 1.419215 1.449741 3.306377 2.055591 2.076370 21 22 23 21 H 0.000000 22 O 2.082329 0.000000 23 O 2.080271 2.331977 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 2.050441 0.624396 -0.728290 2 6 0 1.161084 1.357952 0.046002 3 6 0 1.017132 -1.346637 0.150521 4 6 0 1.984103 -0.778721 -0.670046 5 1 0 2.666837 1.107949 -1.481107 6 1 0 1.021860 2.424694 -0.112505 7 1 0 0.809294 -2.416447 0.112476 8 1 0 2.545465 -1.381928 -1.375650 9 6 0 0.707482 0.850800 1.387300 10 1 0 -0.299936 1.256456 1.616690 11 1 0 1.377146 1.267316 2.167947 12 6 0 0.707231 -0.687411 1.472911 13 1 0 -0.259772 -1.055474 1.868019 14 1 0 1.480612 -1.016987 2.198808 15 6 0 -0.624165 0.634842 -1.046963 16 6 0 -0.628833 -0.759092 -0.940962 17 6 0 -2.364652 0.054978 0.349002 18 1 0 -0.318120 1.309421 -1.819002 19 1 0 -0.428036 -1.523297 -1.671932 20 1 0 -3.398441 0.044458 -0.021795 21 1 0 -2.245756 0.135178 1.436743 22 8 0 -1.671546 1.171577 -0.275640 23 8 0 -1.704715 -1.153824 -0.103802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9035765 1.1022370 1.0263998 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6902999685 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999740 0.022350 0.000310 0.004408 Ang= 2.61 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) = -0.508109721494E-02 A.U. after 17 cycles NFock= 16 Conv=0.28D-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 -0.000114634 -0.000907882 -0.000103684 2 6 0.000965629 0.001658869 -0.001360310 3 6 0.004953620 0.002425775 0.002534537 4 6 -0.004707395 -0.002825398 -0.004578969 5 1 -0.000093872 0.000103395 0.000286004 6 1 -0.000749728 -0.000371579 -0.000112605 7 1 -0.001106594 0.000934970 0.000926574 8 1 -0.000597112 -0.000080410 0.000066026 9 6 0.000227094 -0.000279412 0.000882038 10 1 -0.000012186 0.000157073 0.000272361 11 1 -0.000448400 0.000010003 -0.000300669 12 6 0.000602350 0.000202437 0.001165098 13 1 0.000099031 -0.000128810 -0.000315611 14 1 0.000366486 0.000095159 0.000280472 15 6 -0.000390940 -0.004643844 0.000880067 16 6 -0.000559081 0.004695265 0.001051923 17 6 0.000191026 -0.000065548 0.000668284 18 1 -0.000214230 -0.000203293 -0.000889478 19 1 -0.000095935 -0.000397377 -0.000851680 20 1 0.000041321 -0.000034278 0.000071200 21 1 0.000043188 -0.000027892 0.000167758 22 8 0.000883671 0.000568678 -0.000141047 23 8 0.000716690 -0.000885903 -0.000598292 ------------------------------------------------------------------- Cartesian Forces: Max 0.004953620 RMS 0.001488701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006810313 RMS 0.000709808 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07935 -0.00023 0.00204 0.00282 0.00381 Eigenvalues --- 0.01015 0.01226 0.01473 0.01707 0.02111 Eigenvalues --- 0.02258 0.02607 0.02877 0.02882 0.03046 Eigenvalues --- 0.03076 0.03091 0.03362 0.03637 0.03848 Eigenvalues --- 0.03984 0.04490 0.04611 0.05736 0.05962 Eigenvalues --- 0.06045 0.06392 0.06431 0.06602 0.07007 Eigenvalues --- 0.07844 0.08713 0.08849 0.09046 0.09384 Eigenvalues --- 0.09422 0.09678 0.11840 0.13735 0.18295 Eigenvalues --- 0.22453 0.23039 0.23504 0.23918 0.24879 Eigenvalues --- 0.25137 0.25359 0.25833 0.25841 0.25862 Eigenvalues --- 0.26473 0.26894 0.28073 0.28410 0.29199 Eigenvalues --- 0.30440 0.31210 0.32013 0.33046 0.34781 Eigenvalues --- 0.42807 0.49232 0.65289 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D76 D63 1 -0.59189 -0.52851 -0.17188 0.15421 -0.13451 D32 A38 D5 D31 R7 1 -0.13354 0.13317 0.13226 -0.12487 0.11142 RFO step: Lambda0=3.999728888D-05 Lambda=-1.52084544D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.780 Iteration 1 RMS(Cart)= 0.05589041 RMS(Int)= 0.00244634 Iteration 2 RMS(Cart)= 0.00292890 RMS(Int)= 0.00064290 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00064289 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62433 0.00033 0.00000 -0.00621 -0.00557 2.61876 R2 2.65675 -0.00002 0.00000 0.00155 0.00240 2.65915 R3 2.05320 -0.00018 0.00000 -0.00153 -0.00153 2.05167 R4 2.05489 0.00029 0.00000 0.00559 0.00559 2.06048 R5 2.84216 0.00121 0.00000 0.00492 0.00507 2.84723 R6 4.18504 -0.00033 0.00000 -0.14030 -0.14024 4.04480 R7 2.62590 0.00681 0.00000 0.02303 0.02318 2.64908 R8 2.06070 0.00060 0.00000 -0.00063 -0.00063 2.06007 R9 2.85301 0.00095 0.00000 -0.00577 -0.00615 2.84685 R10 3.89382 0.00048 0.00000 0.21003 0.20965 4.10347 R11 2.05004 0.00023 0.00000 0.00061 0.00061 2.05065 R12 2.09757 -0.00001 0.00000 -0.00375 -0.00375 2.09382 R13 2.09695 0.00003 0.00000 0.00150 0.00150 2.09845 R14 2.91130 0.00039 0.00000 0.00216 0.00186 2.91315 R15 2.09297 -0.00005 0.00000 0.00392 0.00392 2.09689 R16 2.09893 -0.00003 0.00000 -0.00310 -0.00310 2.09583 R17 2.64177 0.00340 0.00000 0.01160 0.01135 2.65312 R18 2.02189 0.00080 0.00000 0.00356 0.00356 2.02545 R19 2.65910 0.00063 0.00000 0.00203 0.00209 2.66119 R20 2.03411 0.00037 0.00000 -0.00710 -0.00710 2.02701 R21 2.68193 0.00032 0.00000 -0.01851 -0.01837 2.66356 R22 2.07554 0.00001 0.00000 0.00072 0.00072 2.07625 R23 2.07332 0.00016 0.00000 0.00030 0.00030 2.07362 R24 2.74977 0.00027 0.00000 -0.00769 -0.00797 2.74181 R25 2.73961 0.00047 0.00000 0.00537 0.00517 2.74478 A1 2.06446 0.00052 0.00000 -0.00623 -0.00611 2.05835 A2 2.11127 -0.00022 0.00000 0.00671 0.00668 2.11796 A3 2.09399 -0.00025 0.00000 -0.00008 -0.00011 2.09388 A4 2.11636 -0.00069 0.00000 -0.02457 -0.02448 2.09189 A5 2.10861 0.00049 0.00000 -0.00354 -0.00676 2.10185 A6 1.63946 0.00084 0.00000 0.04246 0.04309 1.68255 A7 2.00664 0.00005 0.00000 0.00408 0.00424 2.01088 A8 1.71647 -0.00014 0.00000 -0.01992 -0.02003 1.69645 A9 1.65781 -0.00028 0.00000 0.04731 0.04706 1.70487 A10 2.10945 0.00017 0.00000 -0.00823 -0.00804 2.10141 A11 2.07330 -0.00011 0.00000 0.03749 0.03478 2.10808 A12 1.69767 -0.00014 0.00000 -0.02380 -0.02252 1.67514 A13 2.00403 -0.00020 0.00000 -0.00636 -0.00529 1.99875 A14 1.68002 0.00062 0.00000 0.04303 0.04258 1.72261 A15 1.74721 -0.00016 0.00000 -0.07011 -0.06954 1.67767 A16 2.05465 -0.00109 0.00000 -0.00477 -0.00518 2.04947 A17 2.09853 0.00025 0.00000 0.00125 0.00147 2.10000 A18 2.11406 0.00089 0.00000 0.00662 0.00669 2.12075 A19 1.91219 -0.00002 0.00000 0.00968 0.01070 1.92289 A20 1.89528 -0.00037 0.00000 -0.01689 -0.01622 1.87905 A21 1.96740 0.00059 0.00000 0.00052 -0.00219 1.96521 A22 1.83916 0.00018 0.00000 0.01050 0.01014 1.84930 A23 1.93185 -0.00026 0.00000 -0.00586 -0.00505 1.92681 A24 1.91323 -0.00016 0.00000 0.00246 0.00316 1.91639 A25 1.96846 -0.00030 0.00000 0.00145 -0.00193 1.96653 A26 1.92472 0.00005 0.00000 -0.01396 -0.01310 1.91161 A27 1.87544 0.00019 0.00000 0.01212 0.01319 1.88862 A28 1.93026 0.00030 0.00000 -0.00673 -0.00571 1.92455 A29 1.90972 -0.00015 0.00000 0.01013 0.01089 1.92061 A30 1.85062 -0.00008 0.00000 -0.00238 -0.00280 1.84782 A31 1.86591 -0.00031 0.00000 0.01950 0.01923 1.88513 A32 1.49038 0.00004 0.00000 0.02648 0.02721 1.51758 A33 1.77721 0.00076 0.00000 0.00919 0.00950 1.78671 A34 2.32449 0.00005 0.00000 -0.02162 -0.02234 2.30215 A35 1.91377 -0.00058 0.00000 -0.00754 -0.00795 1.90582 A36 1.94760 0.00041 0.00000 0.00229 0.00137 1.94897 A37 1.89845 -0.00005 0.00000 -0.02928 -0.03038 1.86807 A38 1.57906 0.00031 0.00000 -0.00425 -0.00413 1.57493 A39 1.78625 0.00053 0.00000 -0.01259 -0.01248 1.77377 A40 2.28604 -0.00031 0.00000 -0.01010 -0.01077 2.27526 A41 1.90138 -0.00064 0.00000 0.00333 0.00310 1.90448 A42 1.92253 0.00056 0.00000 0.03835 0.03814 1.96067 A43 2.02351 -0.00007 0.00000 -0.00070 -0.00071 2.02280 A44 1.88679 -0.00014 0.00000 0.00103 0.00125 1.88804 A45 1.89129 -0.00004 0.00000 -0.00521 -0.00507 1.88622 A46 1.89429 0.00011 0.00000 0.00563 0.00559 1.89988 A47 1.89787 0.00011 0.00000 0.00102 0.00107 1.89894 A48 1.86390 0.00003 0.00000 -0.00193 -0.00236 1.86154 A49 1.87250 0.00053 0.00000 0.00337 0.00318 1.87568 A50 1.87278 0.00065 0.00000 0.00223 0.00224 1.87502 D1 -2.91294 -0.00054 0.00000 -0.04192 -0.04194 -2.95488 D2 0.58517 -0.00005 0.00000 0.03751 0.03671 0.62188 D3 -1.12856 -0.00031 0.00000 -0.04352 -0.04413 -1.17269 D4 0.05304 -0.00019 0.00000 -0.03941 -0.03895 0.01410 D5 -2.73203 0.00030 0.00000 0.04002 0.03970 -2.69233 D6 1.83742 0.00004 0.00000 -0.04101 -0.04114 1.79628 D7 0.01334 -0.00002 0.00000 -0.00260 -0.00223 0.01111 D8 2.96616 0.00038 0.00000 0.01626 0.01683 2.98299 D9 -2.95444 -0.00037 0.00000 -0.00581 -0.00590 -2.96034 D10 -0.00162 0.00003 0.00000 0.01306 0.01316 0.01154 D11 -2.66207 -0.00050 0.00000 -0.12446 -0.12456 -2.78663 D12 1.62083 -0.00050 0.00000 -0.13288 -0.13332 1.48751 D13 -0.50262 -0.00043 0.00000 -0.12451 -0.12471 -0.62733 D14 0.81489 0.00011 0.00000 -0.04427 -0.04391 0.77097 D15 -1.18539 0.00011 0.00000 -0.05269 -0.05268 -1.23807 D16 2.97434 0.00018 0.00000 -0.04432 -0.04407 2.93027 D17 -0.95866 0.00040 0.00000 -0.04608 -0.04587 -1.00454 D18 -2.95894 0.00039 0.00000 -0.05450 -0.05464 -3.01358 D19 1.20079 0.00047 0.00000 -0.04613 -0.04603 1.15476 D20 1.01671 0.00057 0.00000 -0.00010 0.00040 1.01711 D21 -1.31983 0.00056 0.00000 0.01020 0.01022 -1.30961 D22 3.02399 0.00013 0.00000 0.00278 0.00316 3.02715 D23 -3.13024 0.00001 0.00000 -0.01954 -0.01923 3.13371 D24 0.81640 0.00000 0.00000 -0.00924 -0.00942 0.80699 D25 -1.12295 -0.00042 0.00000 -0.01666 -0.01648 -1.13943 D26 -1.10260 -0.00002 0.00000 -0.00897 -0.00895 -1.11155 D27 2.84404 -0.00003 0.00000 0.00132 0.00087 2.84491 D28 0.90468 -0.00045 0.00000 -0.00609 -0.00619 0.89849 D29 2.96485 0.00058 0.00000 -0.00602 -0.00564 2.95920 D30 0.01379 0.00025 0.00000 -0.02444 -0.02432 -0.01053 D31 -0.65789 0.00019 0.00000 0.04610 0.04711 -0.61079 D32 2.67424 -0.00013 0.00000 0.02768 0.02843 2.70266 D33 1.18835 -0.00012 0.00000 -0.04007 -0.03999 1.14836 D34 -1.76270 -0.00044 0.00000 -0.05848 -0.05867 -1.82137 D35 0.68150 -0.00043 0.00000 -0.13202 -0.13270 0.54880 D36 2.84904 -0.00022 0.00000 -0.15036 -0.15124 2.69779 D37 -1.42459 -0.00018 0.00000 -0.15372 -0.15418 -1.57877 D38 -2.91314 -0.00069 0.00000 -0.08439 -0.08443 -2.99756 D39 -0.74559 -0.00049 0.00000 -0.10273 -0.10297 -0.84857 D40 1.26396 -0.00045 0.00000 -0.10609 -0.10591 1.15805 D41 -1.13643 -0.00012 0.00000 -0.07300 -0.07251 -1.20894 D42 1.03111 0.00008 0.00000 -0.09134 -0.09105 0.94006 D43 3.04067 0.00012 0.00000 -0.09470 -0.09399 2.94668 D44 -1.01524 0.00014 0.00000 -0.00518 -0.00544 -1.02069 D45 1.32464 -0.00007 0.00000 -0.02841 -0.02866 1.29598 D46 -3.02537 0.00063 0.00000 0.00885 0.00838 -3.01698 D47 3.13355 -0.00014 0.00000 -0.00117 -0.00136 3.13219 D48 -0.80975 -0.00035 0.00000 -0.02440 -0.02458 -0.83433 D49 1.12343 0.00035 0.00000 0.01285 0.01246 1.13589 D50 1.09763 -0.00006 0.00000 0.00935 0.00966 1.10729 D51 -2.84567 -0.00027 0.00000 -0.01388 -0.01356 -2.85923 D52 -0.91249 0.00043 0.00000 0.02337 0.02348 -0.88901 D53 -0.10844 0.00006 0.00000 0.15846 0.15814 0.04970 D54 -2.27293 0.00000 0.00000 0.18082 0.18087 -2.09206 D55 1.97794 0.00001 0.00000 0.18159 0.18115 2.15909 D56 2.04009 0.00027 0.00000 0.16708 0.16673 2.20682 D57 -0.12440 0.00021 0.00000 0.18944 0.18946 0.06506 D58 -2.15672 0.00022 0.00000 0.19021 0.18974 -1.96698 D59 -2.22169 0.00025 0.00000 0.17790 0.17799 -2.04370 D60 1.89700 0.00018 0.00000 0.20026 0.20072 2.09773 D61 -0.13532 0.00019 0.00000 0.20104 0.20100 0.06569 D62 -0.00615 0.00034 0.00000 0.01299 0.01304 0.00689 D63 -1.88880 0.00013 0.00000 0.05561 0.05559 -1.83321 D64 1.92796 0.00062 0.00000 -0.01460 -0.01468 1.91328 D65 1.73563 0.00010 0.00000 0.06081 0.06039 1.79602 D66 -0.14703 -0.00010 0.00000 0.10343 0.10294 -0.04408 D67 -2.61345 0.00038 0.00000 0.03322 0.03267 -2.58077 D68 -1.91962 -0.00013 0.00000 -0.00372 -0.00370 -1.92332 D69 2.48091 -0.00033 0.00000 0.03890 0.03885 2.51976 D70 0.01449 0.00015 0.00000 -0.03131 -0.03142 -0.01693 D71 -1.96828 0.00023 0.00000 0.02382 0.02410 -1.94418 D72 0.00347 0.00003 0.00000 0.04733 0.04727 0.05075 D73 2.74951 -0.00019 0.00000 -0.00928 -0.00986 2.73965 D74 1.98147 -0.00033 0.00000 -0.03551 -0.03620 1.94527 D75 -0.02652 -0.00027 0.00000 0.00233 0.00269 -0.02383 D76 -2.64147 0.00035 0.00000 -0.03536 -0.03640 -2.67787 D77 -2.05136 -0.00009 0.00000 -0.03809 -0.03803 -2.08939 D78 2.02379 0.00001 0.00000 -0.04159 -0.04167 1.98212 D79 -0.01953 -0.00019 0.00000 -0.04464 -0.04452 -0.06405 D80 2.05694 0.00013 0.00000 0.02373 0.02355 2.08049 D81 -2.01284 0.00009 0.00000 0.02004 0.01998 -1.99286 D82 0.02810 0.00030 0.00000 0.02613 0.02582 0.05392 Item Value Threshold Converged? Maximum Force 0.006810 0.000450 NO RMS Force 0.000710 0.000300 NO Maximum Displacement 0.292239 0.001800 NO RMS Displacement 0.055961 0.001200 NO Predicted change in Energy=-1.189630D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.798635 0.040670 0.083350 2 6 0 -0.853385 -0.613610 0.857186 3 6 0 -0.801739 2.088019 0.842944 4 6 0 -1.784317 1.447733 0.075016 5 1 0 -2.424666 -0.499530 -0.620220 6 1 0 -0.719531 -1.690879 0.754911 7 1 0 -0.635011 3.160629 0.742364 8 1 0 -2.404828 1.997774 -0.624973 9 6 0 -0.414760 -0.034770 2.177287 10 1 0 0.564511 -0.459599 2.474304 11 1 0 -1.139459 -0.369306 2.949299 12 6 0 -0.348150 1.505219 2.155998 13 1 0 0.683552 1.848448 2.377485 14 1 0 -0.986500 1.924441 2.960230 15 6 0 0.850175 -0.021031 -0.295250 16 6 0 0.890318 1.382137 -0.320640 17 6 0 2.620990 0.651634 1.018777 18 1 0 0.536144 -0.741485 -1.024036 19 1 0 0.643176 2.070078 -1.105646 20 1 0 3.657040 0.624597 0.654051 21 1 0 2.496882 0.665596 2.108961 22 8 0 1.921968 -0.500909 0.482000 23 8 0 1.976844 1.827073 0.459214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385786 0.000000 3 C 2.400504 2.702160 0.000000 4 C 1.407160 2.393232 1.401834 0.000000 5 H 1.085698 2.159784 3.386760 2.164540 0.000000 6 H 2.147958 1.090360 3.780817 3.383328 2.493549 7 H 3.394475 3.782294 1.090140 2.168010 4.296075 8 H 2.167820 3.379807 2.175504 1.085156 2.497387 9 C 2.511051 1.506690 2.537017 2.914283 3.475884 10 H 3.398734 2.156205 3.319388 3.861541 4.302657 11 H 2.969219 2.125666 3.254111 3.461066 3.796075 12 C 2.923128 2.536061 1.506490 2.529103 4.004787 13 H 3.833063 3.276463 2.149023 3.398869 4.915308 14 H 3.533355 3.298820 2.131619 3.031208 4.556707 15 C 2.676441 2.140414 2.910739 3.038900 3.325529 16 C 3.032030 2.900134 2.171463 2.704536 3.823549 17 C 4.558661 3.701113 3.716073 4.575062 5.428640 18 H 2.699863 2.342251 3.644398 3.374186 2.998000 19 H 3.390376 3.646174 2.425924 2.770199 4.031151 20 H 5.516436 4.681704 4.696595 5.533643 6.314632 21 H 4.790104 3.798367 3.808804 4.803887 5.746962 22 O 3.780889 2.802865 3.775104 4.207064 4.484208 23 O 4.193656 3.758392 2.817067 3.799716 5.094266 6 7 8 9 10 6 H 0.000000 7 H 4.852260 0.000000 8 H 4.283744 2.520733 0.000000 9 C 2.204254 3.509713 3.993027 0.000000 10 H 2.474091 4.188618 4.945825 1.108003 0.000000 11 H 2.595810 4.193503 4.469860 1.110453 1.771239 12 C 3.509417 2.195685 3.493756 1.541575 2.189699 13 H 4.138626 2.476700 4.309889 2.189264 2.313143 14 H 4.243258 2.563325 3.856257 2.185954 2.885378 15 C 2.520953 3.661336 3.844390 2.777352 2.818577 16 C 3.632058 2.572866 3.365949 3.154439 3.363013 17 C 4.088530 4.119830 5.456451 3.321005 2.753635 18 H 2.375441 4.440525 4.038825 3.413522 3.509793 19 H 4.411739 2.497640 3.086520 4.040701 4.384233 20 H 4.952370 4.986077 6.345688 4.397109 3.748671 21 H 4.210906 4.231020 5.768522 2.995469 2.265744 22 O 2.909987 4.473566 5.117614 2.924308 2.411155 23 O 4.442281 2.946241 4.517040 3.483963 3.359188 11 12 13 14 15 11 H 0.000000 12 C 2.183882 0.000000 13 H 2.927247 1.109627 0.000000 14 H 2.298867 1.109066 1.770435 0.000000 15 C 3.821915 3.126346 3.265920 4.213833 0.000000 16 C 4.228480 2.771766 2.745920 3.818462 1.403972 17 C 4.348588 3.292062 2.651815 4.289903 2.305414 18 H 4.328227 3.992777 4.277830 5.029909 1.071820 19 H 5.056774 3.455448 3.490409 4.382740 2.252183 20 H 5.409474 4.367252 3.648242 5.345140 3.032573 21 H 3.873004 2.966713 2.181608 3.800434 2.993882 22 O 3.934109 3.461250 3.262824 4.525830 1.408241 23 O 4.553674 2.896250 2.313618 3.878914 2.292180 16 17 18 19 20 16 C 0.000000 17 C 2.307141 0.000000 18 H 2.264945 3.234262 0.000000 19 H 1.072650 3.230620 2.814783 0.000000 20 H 3.029628 1.098706 3.797651 3.777476 0.000000 21 H 2.999573 1.097315 3.954749 3.967681 1.861293 22 O 2.292247 1.450903 2.060711 3.281144 2.075293 23 O 1.409497 1.452477 3.297444 2.070389 2.075324 21 22 23 21 H 0.000000 22 O 2.082849 0.000000 23 O 2.083539 2.328740 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 2.029772 0.713590 -0.682855 2 6 0 1.089222 1.344177 0.115976 3 6 0 1.100259 -1.357891 0.096499 4 6 0 2.048069 -0.693405 -0.694229 5 1 0 2.625193 1.269565 -1.400565 6 1 0 0.927757 2.418208 0.019687 7 1 0 0.956122 -2.433919 -0.002468 8 1 0 2.663491 -1.227507 -1.410856 9 6 0 0.697458 0.752824 1.445237 10 1 0 -0.283698 1.154101 1.767696 11 1 0 1.433290 1.102794 2.199677 12 6 0 0.666271 -0.788259 1.421899 13 1 0 -0.351267 -1.155917 1.668308 14 1 0 1.334191 -1.193918 2.208888 15 6 0 -0.628417 0.714051 -0.994893 16 6 0 -0.636448 -0.689624 -1.022662 17 6 0 -2.349554 -0.002232 0.361411 18 1 0 -0.349649 1.442982 -1.729566 19 1 0 -0.393093 -1.370160 -1.815269 20 1 0 -3.394773 0.001248 0.022795 21 1 0 -2.197854 -0.015286 1.448110 22 8 0 -1.691283 1.167318 -0.189904 23 8 0 -1.692404 -1.161265 -0.216938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9011219 1.0981751 1.0244091 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4332079378 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999310 -0.036053 0.003163 -0.008319 Ang= -4.26 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) = -0.480983523204E-02 A.U. after 16 cycles NFock= 15 Conv=0.84D-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 -0.002559261 0.003678226 -0.002278277 2 6 0.000920752 -0.004613096 0.001834982 3 6 -0.009157237 -0.003103446 -0.007108522 4 6 0.010134086 0.004975548 0.006972228 5 1 0.000037845 -0.000109742 0.000002302 6 1 0.000576504 -0.000336939 0.001270534 7 1 0.000322715 -0.000919271 -0.000976436 8 1 0.000976859 0.000159053 0.000643826 9 6 -0.000329927 0.000737217 -0.000004049 10 1 -0.000091272 -0.000337448 -0.000027356 11 1 0.000242789 0.000305408 0.000180389 12 6 -0.000298702 -0.000889872 -0.001346408 13 1 -0.000408441 0.000646573 0.000884353 14 1 -0.000241514 -0.000411954 0.000026883 15 6 -0.000889590 0.004920320 -0.000866945 16 6 -0.001797694 -0.005771046 -0.001011016 17 6 0.001469619 0.000278992 -0.000487377 18 1 0.000616670 -0.000453431 -0.000915003 19 1 -0.001265343 0.001725836 0.002316580 20 1 -0.000019349 -0.000183447 0.000165951 21 1 -0.000064061 0.000107915 0.000156546 22 8 0.001005817 -0.002027878 0.001024464 23 8 0.000818734 0.001622483 -0.000457649 ------------------------------------------------------------------- Cartesian Forces: Max 0.010134086 RMS 0.002605495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012578217 RMS 0.001264691 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 13 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07856 0.00012 0.00208 0.00249 0.00456 Eigenvalues --- 0.01002 0.01234 0.01463 0.01694 0.02108 Eigenvalues --- 0.02227 0.02608 0.02857 0.02922 0.03039 Eigenvalues --- 0.03084 0.03102 0.03354 0.03655 0.03875 Eigenvalues --- 0.04054 0.04601 0.04627 0.05739 0.05964 Eigenvalues --- 0.06056 0.06397 0.06442 0.06636 0.07082 Eigenvalues --- 0.07878 0.08722 0.08877 0.09056 0.09385 Eigenvalues --- 0.09435 0.09686 0.11878 0.13766 0.18539 Eigenvalues --- 0.22487 0.23093 0.23510 0.23959 0.24992 Eigenvalues --- 0.25138 0.25391 0.25834 0.25841 0.25863 Eigenvalues --- 0.26472 0.26907 0.28131 0.28440 0.29528 Eigenvalues --- 0.30458 0.31256 0.31994 0.33119 0.34837 Eigenvalues --- 0.43138 0.49262 0.65320 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D76 D5 1 -0.60749 -0.52818 -0.15127 0.13576 0.13299 D32 D67 D31 D73 D35 1 -0.13243 0.12746 -0.12507 -0.12400 0.11612 RFO step: Lambda0=6.551589941D-05 Lambda=-1.64797218D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02705382 RMS(Int)= 0.00063499 Iteration 2 RMS(Cart)= 0.00062027 RMS(Int)= 0.00024016 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00024016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61876 0.00294 0.00000 0.02362 0.02360 2.64236 R2 2.65915 -0.00002 0.00000 -0.00078 -0.00071 2.65844 R3 2.05167 0.00003 0.00000 -0.00243 -0.00243 2.04924 R4 2.06048 0.00028 0.00000 -0.00071 -0.00071 2.05977 R5 2.84723 -0.00050 0.00000 0.00378 0.00375 2.85098 R6 4.04480 0.00137 0.00000 -0.07126 -0.07137 3.97343 R7 2.64908 -0.01258 0.00000 -0.04250 -0.04242 2.60666 R8 2.06007 -0.00077 0.00000 -0.00187 -0.00187 2.05820 R9 2.84685 0.00031 0.00000 0.00179 0.00182 2.84867 R10 4.10347 -0.00095 0.00000 0.00483 0.00490 4.10837 R11 2.05065 -0.00089 0.00000 0.00209 0.00209 2.05273 R12 2.09382 0.00004 0.00000 -0.00096 -0.00096 2.09286 R13 2.09845 -0.00013 0.00000 0.00055 0.00055 2.09901 R14 2.91315 -0.00022 0.00000 -0.00200 -0.00198 2.91118 R15 2.09689 0.00000 0.00000 0.00029 0.00029 2.09718 R16 2.09583 0.00000 0.00000 0.00075 0.00075 2.09658 R17 2.65312 -0.00203 0.00000 -0.01674 -0.01657 2.63655 R18 2.02545 0.00075 0.00000 0.00814 0.00814 2.03359 R19 2.66119 0.00222 0.00000 0.01623 0.01628 2.67747 R20 2.02701 -0.00030 0.00000 -0.00017 -0.00017 2.02684 R21 2.66356 0.00141 0.00000 0.00285 0.00296 2.66653 R22 2.07625 -0.00007 0.00000 -0.00132 -0.00132 2.07493 R23 2.07362 0.00016 0.00000 0.00090 0.00090 2.07453 R24 2.74181 0.00060 0.00000 0.00110 0.00089 2.74270 R25 2.74478 0.00057 0.00000 0.00343 0.00324 2.74802 A1 2.05835 -0.00123 0.00000 -0.00567 -0.00573 2.05263 A2 2.11796 0.00046 0.00000 -0.00272 -0.00273 2.11522 A3 2.09388 0.00074 0.00000 0.00711 0.00714 2.10102 A4 2.09189 0.00171 0.00000 0.01571 0.01557 2.10746 A5 2.10185 -0.00149 0.00000 -0.02387 -0.02394 2.07791 A6 1.68255 -0.00202 0.00000 -0.00905 -0.00883 1.67371 A7 2.01088 -0.00015 0.00000 -0.00435 -0.00468 2.00619 A8 1.69645 0.00038 0.00000 0.01024 0.01027 1.70672 A9 1.70487 0.00159 0.00000 0.02970 0.02972 1.73459 A10 2.10141 -0.00058 0.00000 0.00628 0.00617 2.10758 A11 2.10808 0.00039 0.00000 0.00044 0.00009 2.10817 A12 1.67514 -0.00058 0.00000 -0.02553 -0.02539 1.64975 A13 1.99875 0.00026 0.00000 0.00488 0.00486 2.00361 A14 1.72261 -0.00020 0.00000 0.00275 0.00277 1.72538 A15 1.67767 0.00066 0.00000 -0.00472 -0.00482 1.67285 A16 2.04947 0.00271 0.00000 0.01817 0.01821 2.06768 A17 2.10000 -0.00059 0.00000 -0.00793 -0.00796 2.09203 A18 2.12075 -0.00208 0.00000 -0.00912 -0.00914 2.11162 A19 1.92289 0.00001 0.00000 0.00191 0.00198 1.92487 A20 1.87905 0.00065 0.00000 -0.00475 -0.00471 1.87434 A21 1.96521 -0.00093 0.00000 0.00356 0.00332 1.96852 A22 1.84930 -0.00022 0.00000 0.00142 0.00140 1.85070 A23 1.92681 0.00068 0.00000 0.00417 0.00414 1.93095 A24 1.91639 -0.00014 0.00000 -0.00676 -0.00661 1.90978 A25 1.96653 0.00064 0.00000 0.00285 0.00270 1.96924 A26 1.91161 0.00008 0.00000 -0.00035 -0.00035 1.91127 A27 1.88862 -0.00026 0.00000 0.00491 0.00498 1.89360 A28 1.92455 -0.00021 0.00000 0.00611 0.00611 1.93065 A29 1.92061 -0.00018 0.00000 -0.00604 -0.00597 1.91464 A30 1.84782 -0.00012 0.00000 -0.00820 -0.00821 1.83960 A31 1.88513 -0.00082 0.00000 0.00359 0.00345 1.88858 A32 1.51758 0.00056 0.00000 0.03797 0.03839 1.55598 A33 1.78671 0.00037 0.00000 0.01511 0.01499 1.80170 A34 2.30215 -0.00018 0.00000 -0.01652 -0.01733 2.28482 A35 1.90582 0.00062 0.00000 -0.00220 -0.00223 1.90359 A36 1.94897 -0.00050 0.00000 -0.01234 -0.01333 1.93564 A37 1.86807 0.00104 0.00000 0.01075 0.01079 1.87886 A38 1.57493 -0.00222 0.00000 -0.07379 -0.07292 1.50201 A39 1.77377 0.00083 0.00000 0.01892 0.01878 1.79255 A40 2.27526 0.00130 0.00000 0.04258 0.04189 2.31715 A41 1.90448 -0.00017 0.00000 0.00796 0.00767 1.91214 A42 1.96067 -0.00089 0.00000 -0.02364 -0.02418 1.93649 A43 2.02280 -0.00006 0.00000 -0.00045 -0.00045 2.02235 A44 1.88804 0.00006 0.00000 0.00206 0.00202 1.89006 A45 1.88622 0.00049 0.00000 0.00216 0.00214 1.88836 A46 1.89988 0.00009 0.00000 -0.00120 -0.00108 1.89879 A47 1.89894 -0.00021 0.00000 -0.00263 -0.00255 1.89639 A48 1.86154 -0.00040 0.00000 0.00015 0.00000 1.86153 A49 1.87568 -0.00043 0.00000 -0.00240 -0.00225 1.87343 A50 1.87502 0.00040 0.00000 -0.00354 -0.00324 1.87178 D1 -2.95488 0.00022 0.00000 -0.01451 -0.01475 -2.96962 D2 0.62188 0.00009 0.00000 0.01936 0.01929 0.64116 D3 -1.17269 -0.00016 0.00000 -0.00425 -0.00437 -1.17706 D4 0.01410 0.00007 0.00000 -0.02229 -0.02246 -0.00836 D5 -2.69233 -0.00006 0.00000 0.01158 0.01157 -2.68076 D6 1.79628 -0.00031 0.00000 -0.01203 -0.01208 1.78420 D7 0.01111 -0.00031 0.00000 -0.01486 -0.01503 -0.00392 D8 2.98299 -0.00022 0.00000 -0.00843 -0.00847 2.97452 D9 -2.96034 -0.00013 0.00000 -0.00621 -0.00638 -2.96672 D10 0.01154 -0.00005 0.00000 0.00022 0.00017 0.01171 D11 -2.78663 0.00081 0.00000 -0.03806 -0.03783 -2.82446 D12 1.48751 0.00071 0.00000 -0.03811 -0.03791 1.44960 D13 -0.62733 0.00103 0.00000 -0.02866 -0.02853 -0.65586 D14 0.77097 0.00022 0.00000 -0.01077 -0.01091 0.76006 D15 -1.23807 0.00012 0.00000 -0.01082 -0.01099 -1.24907 D16 2.93027 0.00044 0.00000 -0.00136 -0.00161 2.92866 D17 -1.00454 -0.00098 0.00000 -0.03643 -0.03658 -1.04112 D18 -3.01358 -0.00108 0.00000 -0.03648 -0.03667 -3.05025 D19 1.15476 -0.00076 0.00000 -0.02703 -0.02728 1.12748 D20 1.01711 -0.00122 0.00000 -0.00113 -0.00115 1.01596 D21 -1.30961 -0.00105 0.00000 0.00076 0.00072 -1.30889 D22 3.02715 -0.00067 0.00000 0.00480 0.00477 3.03192 D23 3.13371 0.00018 0.00000 0.01521 0.01507 -3.13440 D24 0.80699 0.00035 0.00000 0.01710 0.01694 0.82393 D25 -1.13943 0.00073 0.00000 0.02114 0.02099 -1.11844 D26 -1.11155 0.00044 0.00000 0.01915 0.01927 -1.09228 D27 2.84491 0.00060 0.00000 0.02104 0.02115 2.86606 D28 0.89849 0.00098 0.00000 0.02508 0.02520 0.92369 D29 2.95920 -0.00011 0.00000 -0.01550 -0.01541 2.94379 D30 -0.01053 -0.00036 0.00000 -0.02217 -0.02221 -0.03274 D31 -0.61079 0.00014 0.00000 0.01721 0.01730 -0.59349 D32 2.70266 -0.00011 0.00000 0.01054 0.01050 2.71317 D33 1.14836 0.00064 0.00000 -0.00427 -0.00417 1.14419 D34 -1.82137 0.00039 0.00000 -0.01094 -0.01096 -1.83234 D35 0.54880 0.00030 0.00000 -0.02909 -0.02898 0.51982 D36 2.69779 0.00053 0.00000 -0.01950 -0.01946 2.67834 D37 -1.57877 0.00029 0.00000 -0.02673 -0.02667 -1.60545 D38 -2.99756 0.00034 0.00000 0.00222 0.00229 -2.99528 D39 -0.84857 0.00057 0.00000 0.01181 0.01181 -0.83676 D40 1.15805 0.00033 0.00000 0.00458 0.00460 1.16265 D41 -1.20894 0.00049 0.00000 0.00401 0.00403 -1.20491 D42 0.94006 0.00071 0.00000 0.01360 0.01356 0.95361 D43 2.94668 0.00048 0.00000 0.00637 0.00634 2.95302 D44 -1.02069 -0.00067 0.00000 0.00179 0.00168 -1.01901 D45 1.29598 0.00011 0.00000 0.02003 0.02045 1.31643 D46 -3.01698 -0.00122 0.00000 -0.01908 -0.01937 -3.03636 D47 3.13219 0.00012 0.00000 0.00096 0.00082 3.13301 D48 -0.83433 0.00090 0.00000 0.01920 0.01960 -0.81473 D49 1.13589 -0.00043 0.00000 -0.01991 -0.02022 1.11567 D50 1.10729 -0.00026 0.00000 -0.00355 -0.00364 1.10365 D51 -2.85923 0.00052 0.00000 0.01469 0.01513 -2.84410 D52 -0.88901 -0.00081 0.00000 -0.02443 -0.02469 -0.91370 D53 0.04970 0.00024 0.00000 0.03714 0.03712 0.08682 D54 -2.09206 -0.00015 0.00000 0.03110 0.03112 -2.06094 D55 2.15909 0.00022 0.00000 0.04108 0.04108 2.20017 D56 2.20682 0.00008 0.00000 0.04531 0.04526 2.25208 D57 0.06506 -0.00031 0.00000 0.03927 0.03925 0.10431 D58 -1.96698 0.00006 0.00000 0.04925 0.04921 -1.91776 D59 -2.04370 0.00013 0.00000 0.04548 0.04545 -1.99825 D60 2.09773 -0.00026 0.00000 0.03943 0.03944 2.13717 D61 0.06569 0.00011 0.00000 0.04941 0.04940 0.11509 D62 0.00689 -0.00070 0.00000 -0.00577 -0.00593 0.00097 D63 -1.83321 0.00073 0.00000 0.06539 0.06607 -1.76714 D64 1.91328 0.00067 0.00000 0.02460 0.02458 1.93787 D65 1.79602 -0.00081 0.00000 0.04387 0.04332 1.83934 D66 -0.04408 0.00062 0.00000 0.11503 0.11532 0.07124 D67 -2.58077 0.00057 0.00000 0.07424 0.07383 -2.50694 D68 -1.92332 -0.00103 0.00000 -0.02405 -0.02401 -1.94733 D69 2.51976 0.00040 0.00000 0.04711 0.04799 2.56775 D70 -0.01693 0.00035 0.00000 0.00632 0.00650 -0.01043 D71 -1.94418 0.00007 0.00000 -0.01426 -0.01410 -1.95829 D72 0.05075 -0.00043 0.00000 -0.00380 -0.00383 0.04692 D73 2.73965 -0.00058 0.00000 -0.05929 -0.05912 2.68053 D74 1.94527 0.00137 0.00000 0.01756 0.01767 1.96294 D75 -0.02383 -0.00013 0.00000 -0.00618 -0.00643 -0.03026 D76 -2.67787 -0.00095 0.00000 -0.06180 -0.06069 -2.73856 D77 -2.08939 0.00000 0.00000 -0.00359 -0.00358 -2.09298 D78 1.98212 -0.00002 0.00000 -0.00362 -0.00365 1.97847 D79 -0.06405 0.00039 0.00000 0.00001 -0.00010 -0.06414 D80 2.08049 -0.00004 0.00000 0.00736 0.00741 2.08789 D81 -1.99286 0.00008 0.00000 0.00650 0.00658 -1.98627 D82 0.05392 -0.00014 0.00000 0.00383 0.00401 0.05793 Item Value Threshold Converged? Maximum Force 0.012578 0.000450 NO RMS Force 0.001265 0.000300 NO Maximum Displacement 0.112894 0.001800 NO RMS Displacement 0.027054 0.001200 NO Predicted change in Energy=-8.657720D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.780359 0.044004 0.074507 2 6 0 -0.829947 -0.619484 0.856605 3 6 0 -0.813539 2.092880 0.848554 4 6 0 -1.759637 1.450633 0.077115 5 1 0 -2.396490 -0.494078 -0.637389 6 1 0 -0.693230 -1.697560 0.772215 7 1 0 -0.640653 3.162890 0.741603 8 1 0 -2.372288 2.001936 -0.630476 9 6 0 -0.437315 -0.030646 2.188975 10 1 0 0.523553 -0.462051 2.531278 11 1 0 -1.199200 -0.351030 2.931029 12 6 0 -0.362978 1.507864 2.162769 13 1 0 0.667277 1.853240 2.388381 14 1 0 -0.997705 1.926789 2.970561 15 6 0 0.836345 -0.030921 -0.282776 16 6 0 0.875762 1.363471 -0.309351 17 6 0 2.643368 0.646425 0.988275 18 1 0 0.551070 -0.742394 -1.038075 19 1 0 0.587094 2.086221 -1.047379 20 1 0 3.671223 0.618650 0.603095 21 1 0 2.541759 0.667678 2.081149 22 8 0 1.933165 -0.510614 0.475088 23 8 0 1.983347 1.819023 0.436860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398277 0.000000 3 C 2.394113 2.712425 0.000000 4 C 1.406783 2.399440 1.379384 0.000000 5 H 1.084410 2.168364 3.377293 2.167487 0.000000 6 H 2.168339 1.089982 3.793117 3.395808 2.517231 7 H 3.386945 3.788853 1.089151 2.150696 4.284624 8 H 2.163534 3.385568 2.150697 1.086260 2.496142 9 C 2.506056 1.508675 2.539219 2.898737 3.470082 10 H 3.405852 2.158999 3.338719 3.859305 4.309075 11 H 2.941686 2.124065 3.233903 3.421243 3.766639 12 C 2.917653 2.539633 1.507452 2.510755 3.997979 13 H 3.823384 3.271449 2.149724 3.375494 4.904269 14 H 3.541829 3.313678 2.136449 3.029735 4.564482 15 C 2.642046 2.102647 2.917628 3.010589 3.285040 16 C 2.990538 2.863740 2.174056 2.665011 3.777001 17 C 4.557109 3.699159 3.749928 4.567649 5.416983 18 H 2.700338 2.347792 3.668829 3.375261 2.985017 19 H 3.321763 3.599166 2.357197 2.678732 3.965830 20 H 5.507210 4.675229 4.727229 5.519338 6.292385 21 H 4.805860 3.811128 3.848184 4.809489 5.755557 22 O 3.776020 2.791450 3.802899 4.200198 4.470323 23 O 4.177017 3.746615 2.840257 3.778235 5.068276 6 7 8 9 10 6 H 0.000000 7 H 4.860831 0.000000 8 H 4.298029 2.495791 0.000000 9 C 2.202567 3.512108 3.978042 0.000000 10 H 2.470090 4.206959 4.945080 1.107496 0.000000 11 H 2.594152 4.177702 4.426839 1.110746 1.772005 12 C 3.509623 2.199074 3.476155 1.540528 2.191415 13 H 4.131724 2.477447 4.286556 2.192923 2.324144 14 H 4.249863 2.573652 3.855203 2.180932 2.865964 15 C 2.496055 3.664874 3.814280 2.780605 2.864021 16 C 3.605750 2.577193 3.325746 3.147915 3.394961 17 C 4.083360 4.144664 5.441927 3.375013 2.846611 18 H 2.395365 4.454065 4.030324 3.449252 3.580451 19 H 4.389436 2.422196 2.989792 4.000566 4.393690 20 H 4.943872 5.008454 6.321329 4.451593 3.846249 21 H 4.215781 4.260072 5.768970 3.061726 2.356281 22 O 2.897425 4.493351 5.106085 2.964280 2.493448 23 O 4.432029 2.963818 4.488231 3.514369 3.423578 11 12 13 14 15 11 H 0.000000 12 C 2.178297 0.000000 13 H 2.938878 1.109779 0.000000 14 H 2.287055 1.109461 1.765363 0.000000 15 C 3.817650 3.128407 3.273183 4.216701 0.000000 16 C 4.212487 2.768882 2.749745 3.819035 1.395202 17 C 4.419789 3.340603 2.705852 4.338918 2.310779 18 H 4.355502 4.018028 4.300165 5.058893 1.076128 19 H 4.995875 3.397379 3.444584 4.322135 2.264737 20 H 5.484576 4.415661 3.706096 5.395833 3.040270 21 H 3.969236 3.024909 2.239114 3.860599 2.997435 22 O 3.983569 3.492105 3.294081 4.556130 1.416855 23 O 4.588966 2.929304 2.354070 3.913812 2.292550 16 17 18 19 20 16 C 0.000000 17 C 2.307037 0.000000 18 H 2.251917 3.226859 0.000000 19 H 1.072558 3.231898 2.828859 0.000000 20 H 3.033466 1.098007 3.779051 3.793373 0.000000 21 H 2.995691 1.097793 3.959886 3.952299 1.860843 22 O 2.290337 1.451375 2.062418 3.297478 2.076648 23 O 1.411065 1.454192 3.284464 2.055209 2.077849 21 22 23 21 H 0.000000 22 O 2.082833 0.000000 23 O 2.083532 2.330492 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.998629 0.734008 -0.704840 2 6 0 1.056880 1.355107 0.121310 3 6 0 1.128275 -1.355962 0.073805 4 6 0 2.023708 -0.672444 -0.722250 5 1 0 2.570092 1.301733 -1.430832 6 1 0 0.882185 2.429130 0.057925 7 1 0 0.986374 -2.429546 -0.042525 8 1 0 2.627231 -1.193585 -1.459904 9 6 0 0.733341 0.735619 1.458343 10 1 0 -0.227650 1.130401 1.841998 11 1 0 1.511458 1.070876 2.176601 12 6 0 0.708083 -0.804009 1.412161 13 1 0 -0.301321 -1.186220 1.670287 14 1 0 1.385648 -1.212677 2.189849 15 6 0 -0.630593 0.727387 -0.964750 16 6 0 -0.625668 -0.667058 -1.010454 17 6 0 -2.366204 -0.026392 0.361588 18 1 0 -0.396827 1.458063 -1.719413 19 1 0 -0.341296 -1.369814 -1.769169 20 1 0 -3.408017 -0.027327 0.014824 21 1 0 -2.223433 -0.059099 1.449566 22 8 0 -1.713503 1.160305 -0.160159 23 8 0 -1.689391 -1.168987 -0.230926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8992140 1.0972734 1.0230660 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3530792301 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.006813 -0.005251 -0.004234 Ang= -1.10 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) = -0.507632614642E-02 A.U. after 16 cycles NFock= 15 Conv=0.62D-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 0.002929476 -0.002095206 0.002128955 2 6 -0.003006297 0.002760801 -0.003086617 3 6 0.006739734 0.003486475 0.006377690 4 6 -0.008137311 -0.005203741 -0.005352129 5 1 -0.000056514 0.000037958 0.000231331 6 1 -0.000185479 0.000253660 0.000006966 7 1 0.000406037 0.000347214 0.000175769 8 1 -0.000260424 -0.000099736 -0.000543242 9 6 0.000341154 -0.000123372 -0.000238017 10 1 0.000161294 0.000157664 -0.000420735 11 1 0.000368403 -0.000111952 0.000419487 12 6 0.000775142 0.000655279 0.000238859 13 1 -0.000060709 -0.000094080 0.000297922 14 1 -0.000489929 -0.000068301 -0.000379984 15 6 -0.000412439 -0.006390258 0.000499510 16 6 0.001407112 0.007635546 -0.000320346 17 6 -0.000304082 -0.000044645 0.000330588 18 1 0.000403674 -0.000180450 0.000367357 19 1 0.000002260 -0.000203182 -0.000697860 20 1 -0.000037152 0.000009259 -0.000084609 21 1 -0.000028433 -0.000045185 -0.000119605 22 8 -0.000605708 0.000379620 -0.000044177 23 8 0.000050192 -0.001063367 0.000212886 ------------------------------------------------------------------- Cartesian Forces: Max 0.008137311 RMS 0.002320260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010068869 RMS 0.001042669 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 13 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07984 -0.00349 0.00072 0.00236 0.00374 Eigenvalues --- 0.00997 0.01164 0.01470 0.01681 0.02119 Eigenvalues --- 0.02212 0.02617 0.02851 0.02937 0.03043 Eigenvalues --- 0.03085 0.03171 0.03347 0.03654 0.03908 Eigenvalues --- 0.04105 0.04621 0.04759 0.05740 0.05964 Eigenvalues --- 0.06069 0.06405 0.06447 0.06651 0.07135 Eigenvalues --- 0.08195 0.08729 0.09053 0.09234 0.09388 Eigenvalues --- 0.09471 0.09684 0.11876 0.13813 0.18810 Eigenvalues --- 0.22494 0.23185 0.23525 0.23994 0.25137 Eigenvalues --- 0.25189 0.25629 0.25838 0.25842 0.25863 Eigenvalues --- 0.26476 0.26922 0.28132 0.28451 0.30363 Eigenvalues --- 0.30954 0.31451 0.32125 0.33129 0.35050 Eigenvalues --- 0.43874 0.49293 0.65360 Eigenvectors required to have negative eigenvalues: R6 R10 D73 D67 D69 1 -0.62223 -0.51452 -0.14426 0.14123 -0.13688 D5 D32 D31 D76 R7 1 0.13345 -0.12649 -0.12044 0.11830 0.11364 RFO step: Lambda0=3.398911841D-05 Lambda=-3.61452816D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.813 Iteration 1 RMS(Cart)= 0.03592636 RMS(Int)= 0.00412004 Iteration 2 RMS(Cart)= 0.00247941 RMS(Int)= 0.00093800 Iteration 3 RMS(Cart)= 0.00001424 RMS(Int)= 0.00093785 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00093785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64236 -0.00297 0.00000 -0.02335 -0.02271 2.61965 R2 2.65844 -0.00020 0.00000 -0.00238 -0.00128 2.65715 R3 2.04924 -0.00014 0.00000 0.00042 0.00042 2.04966 R4 2.05977 -0.00027 0.00000 0.00184 0.00184 2.06161 R5 2.85098 0.00069 0.00000 0.01174 0.01146 2.86245 R6 3.97343 -0.00052 0.00000 -0.13993 -0.13992 3.83351 R7 2.60666 0.01007 0.00000 0.04406 0.04446 2.65111 R8 2.05820 0.00039 0.00000 -0.00471 -0.00471 2.05349 R9 2.84867 -0.00062 0.00000 -0.01701 -0.01726 2.83141 R10 4.10837 0.00027 0.00000 0.18994 0.18968 4.29805 R11 2.05273 0.00045 0.00000 0.00068 0.00068 2.05342 R12 2.09286 -0.00005 0.00000 -0.00258 -0.00258 2.09029 R13 2.09901 0.00006 0.00000 0.00143 0.00143 2.10044 R14 2.91118 0.00013 0.00000 -0.00118 -0.00189 2.90929 R15 2.09718 -0.00003 0.00000 -0.00048 -0.00048 2.09670 R16 2.09658 -0.00002 0.00000 0.00269 0.00269 2.09927 R17 2.63655 0.00498 0.00000 0.04019 0.03984 2.67639 R18 2.03359 -0.00025 0.00000 0.00210 0.00210 2.03568 R19 2.67747 -0.00084 0.00000 0.00731 0.00749 2.68495 R20 2.02684 0.00034 0.00000 -0.00694 -0.00694 2.01990 R21 2.66653 -0.00049 0.00000 -0.02081 -0.02094 2.64558 R22 2.07493 -0.00001 0.00000 -0.00084 -0.00084 2.07410 R23 2.07453 -0.00012 0.00000 0.00031 0.00031 2.07484 R24 2.74270 0.00027 0.00000 -0.00640 -0.00629 2.73641 R25 2.74802 0.00033 0.00000 0.00432 0.00413 2.75215 A1 2.05263 0.00122 0.00000 -0.00209 -0.00200 2.05063 A2 2.11522 -0.00062 0.00000 0.00162 0.00150 2.11672 A3 2.10102 -0.00054 0.00000 -0.00201 -0.00203 2.09899 A4 2.10746 -0.00073 0.00000 0.01057 0.01072 2.11818 A5 2.07791 0.00078 0.00000 -0.00929 -0.01038 2.06753 A6 1.67371 0.00141 0.00000 0.03593 0.03519 1.70890 A7 2.00619 -0.00011 0.00000 -0.02279 -0.02321 1.98299 A8 1.70672 -0.00028 0.00000 -0.01913 -0.01895 1.68777 A9 1.73459 -0.00106 0.00000 0.03078 0.03160 1.76619 A10 2.10758 0.00084 0.00000 -0.00318 -0.00362 2.10396 A11 2.10817 -0.00072 0.00000 0.00474 0.00364 2.11181 A12 1.64975 0.00013 0.00000 -0.03533 -0.03585 1.61390 A13 2.00361 -0.00010 0.00000 0.02336 0.02239 2.02600 A14 1.72538 -0.00026 0.00000 -0.01274 -0.01252 1.71286 A15 1.67285 0.00003 0.00000 -0.01712 -0.01659 1.65626 A16 2.06768 -0.00180 0.00000 0.00129 0.00111 2.06880 A17 2.09203 0.00053 0.00000 0.00135 0.00149 2.09353 A18 2.11162 0.00125 0.00000 -0.00335 -0.00326 2.10835 A19 1.92487 -0.00017 0.00000 -0.00093 -0.00112 1.92375 A20 1.87434 -0.00037 0.00000 -0.00359 -0.00357 1.87077 A21 1.96852 0.00102 0.00000 0.00587 0.00601 1.97454 A22 1.85070 0.00014 0.00000 -0.00157 -0.00152 1.84918 A23 1.93095 -0.00041 0.00000 0.00908 0.00875 1.93969 A24 1.90978 -0.00026 0.00000 -0.00989 -0.00965 1.90013 A25 1.96924 -0.00037 0.00000 -0.00467 -0.00426 1.96498 A26 1.91127 0.00002 0.00000 0.01271 0.01265 1.92392 A27 1.89360 0.00017 0.00000 -0.00270 -0.00292 1.89068 A28 1.93065 0.00028 0.00000 0.00480 0.00426 1.93492 A29 1.91464 -0.00011 0.00000 -0.00149 -0.00124 1.91340 A30 1.83960 0.00004 0.00000 -0.00909 -0.00900 1.83060 A31 1.88858 0.00007 0.00000 0.03088 0.03030 1.91888 A32 1.55598 -0.00030 0.00000 0.06490 0.06570 1.62168 A33 1.80170 0.00029 0.00000 -0.00176 -0.00092 1.80078 A34 2.28482 0.00055 0.00000 -0.02265 -0.02649 2.25833 A35 1.90359 -0.00062 0.00000 -0.01303 -0.01353 1.89006 A36 1.93564 0.00010 0.00000 -0.02498 -0.02658 1.90906 A37 1.87886 -0.00087 0.00000 -0.04506 -0.04447 1.83439 A38 1.50201 0.00107 0.00000 -0.08662 -0.08411 1.41791 A39 1.79255 0.00005 0.00000 0.03917 0.03953 1.83208 A40 2.31715 -0.00029 0.00000 0.04486 0.03843 2.35558 A41 1.91214 -0.00043 0.00000 -0.00195 -0.00228 1.90987 A42 1.93649 0.00065 0.00000 0.01402 0.01332 1.94981 A43 2.02235 0.00008 0.00000 0.00282 0.00280 2.02515 A44 1.89006 -0.00020 0.00000 0.00400 0.00391 1.89397 A45 1.88836 -0.00023 0.00000 -0.00768 -0.00742 1.88094 A46 1.89879 -0.00025 0.00000 -0.00062 -0.00007 1.89872 A47 1.89639 -0.00017 0.00000 0.00176 0.00197 1.89835 A48 1.86153 0.00086 0.00000 -0.00055 -0.00158 1.85995 A49 1.87343 0.00024 0.00000 0.00402 0.00329 1.87671 A50 1.87178 -0.00005 0.00000 0.00611 0.00457 1.87635 D1 -2.96962 -0.00049 0.00000 -0.02844 -0.02913 -2.99875 D2 0.64116 -0.00031 0.00000 0.02938 0.02919 0.67035 D3 -1.17706 -0.00011 0.00000 -0.02588 -0.02630 -1.20336 D4 -0.00836 -0.00017 0.00000 -0.04413 -0.04453 -0.05289 D5 -2.68076 0.00001 0.00000 0.01369 0.01379 -2.66697 D6 1.78420 0.00021 0.00000 -0.04157 -0.04170 1.74250 D7 -0.00392 0.00012 0.00000 -0.02703 -0.02715 -0.03107 D8 2.97452 0.00012 0.00000 -0.03215 -0.03188 2.94264 D9 -2.96672 -0.00019 0.00000 -0.01187 -0.01229 -2.97901 D10 0.01171 -0.00019 0.00000 -0.01699 -0.01702 -0.00531 D11 -2.82446 -0.00054 0.00000 -0.06410 -0.06374 -2.88820 D12 1.44960 -0.00041 0.00000 -0.05977 -0.05939 1.39021 D13 -0.65586 -0.00046 0.00000 -0.04862 -0.04863 -0.70449 D14 0.76006 -0.00020 0.00000 -0.01801 -0.01837 0.74170 D15 -1.24907 -0.00007 0.00000 -0.01368 -0.01402 -1.26308 D16 2.92866 -0.00011 0.00000 -0.00253 -0.00326 2.92540 D17 -1.04112 0.00071 0.00000 -0.00580 -0.00609 -1.04721 D18 -3.05025 0.00084 0.00000 -0.00146 -0.00174 -3.05199 D19 1.12748 0.00079 0.00000 0.00969 0.00902 1.13650 D20 1.01596 0.00088 0.00000 0.00213 0.00239 1.01835 D21 -1.30889 0.00040 0.00000 -0.01044 -0.01124 -1.32014 D22 3.03192 0.00034 0.00000 -0.00057 -0.00064 3.03128 D23 -3.13440 0.00039 0.00000 0.01719 0.01723 -3.11717 D24 0.82393 -0.00009 0.00000 0.00462 0.00360 0.82753 D25 -1.11844 -0.00015 0.00000 0.01448 0.01420 -1.10424 D26 -1.09228 -0.00005 0.00000 -0.00410 -0.00467 -1.09694 D27 2.86606 -0.00053 0.00000 -0.01667 -0.01830 2.84776 D28 0.92369 -0.00059 0.00000 -0.00680 -0.00770 0.91599 D29 2.94379 0.00003 0.00000 -0.04699 -0.04618 2.89761 D30 -0.03274 0.00010 0.00000 -0.04227 -0.04187 -0.07461 D31 -0.59349 0.00008 0.00000 0.03216 0.03241 -0.56108 D32 2.71317 0.00016 0.00000 0.03688 0.03672 2.74989 D33 1.14419 0.00007 0.00000 -0.00897 -0.00855 1.13564 D34 -1.83234 0.00014 0.00000 -0.00425 -0.00425 -1.83658 D35 0.51982 -0.00036 0.00000 -0.04892 -0.04867 0.47115 D36 2.67834 -0.00025 0.00000 -0.03657 -0.03671 2.64163 D37 -1.60545 -0.00010 0.00000 -0.04208 -0.04231 -1.64775 D38 -2.99528 -0.00010 0.00000 0.02036 0.02121 -2.97406 D39 -0.83676 0.00001 0.00000 0.03271 0.03317 -0.80358 D40 1.16265 0.00017 0.00000 0.02720 0.02758 1.19022 D41 -1.20491 -0.00040 0.00000 0.00245 0.00315 -1.20176 D42 0.95361 -0.00028 0.00000 0.01480 0.01511 0.96872 D43 2.95302 -0.00013 0.00000 0.00929 0.00951 2.96253 D44 -1.01901 0.00067 0.00000 -0.00371 -0.00430 -1.02331 D45 1.31643 0.00058 0.00000 0.00237 0.00507 1.32150 D46 -3.03636 0.00148 0.00000 -0.00144 -0.00089 -3.03724 D47 3.13301 -0.00017 0.00000 0.01025 0.00912 -3.14105 D48 -0.81473 -0.00026 0.00000 0.01634 0.01849 -0.79624 D49 1.11567 0.00064 0.00000 0.01253 0.01253 1.12820 D50 1.10365 -0.00003 0.00000 -0.00753 -0.00805 1.09559 D51 -2.84410 -0.00012 0.00000 -0.00145 0.00132 -2.84279 D52 -0.91370 0.00078 0.00000 -0.00526 -0.00464 -0.91834 D53 0.08682 -0.00041 0.00000 0.04717 0.04727 0.13410 D54 -2.06094 -0.00037 0.00000 0.03039 0.03063 -2.03031 D55 2.20017 -0.00052 0.00000 0.03953 0.03984 2.24001 D56 2.25208 -0.00019 0.00000 0.05720 0.05709 2.30916 D57 0.10431 -0.00015 0.00000 0.04042 0.04044 0.14475 D58 -1.91776 -0.00030 0.00000 0.04956 0.04966 -1.86811 D59 -1.99825 -0.00041 0.00000 0.05468 0.05451 -1.94374 D60 2.13717 -0.00038 0.00000 0.03789 0.03787 2.17503 D61 0.11509 -0.00053 0.00000 0.04704 0.04708 0.16217 D62 0.00097 0.00067 0.00000 0.01484 0.01493 0.01590 D63 -1.76714 0.00013 0.00000 0.16331 0.16563 -1.60150 D64 1.93787 0.00009 0.00000 0.03685 0.03744 1.97530 D65 1.83934 0.00061 0.00000 0.12599 0.12420 1.96354 D66 0.07124 0.00007 0.00000 0.27446 0.27490 0.34614 D67 -2.50694 0.00003 0.00000 0.14800 0.14670 -2.36025 D68 -1.94733 0.00060 0.00000 0.00778 0.00765 -1.93968 D69 2.56775 0.00006 0.00000 0.15625 0.15835 2.72610 D70 -0.01043 0.00002 0.00000 0.02979 0.03015 0.01972 D71 -1.95829 -0.00002 0.00000 -0.00325 -0.00283 -1.96112 D72 0.04692 -0.00006 0.00000 0.02556 0.02545 0.07237 D73 2.68053 0.00017 0.00000 -0.06751 -0.06744 2.61309 D74 1.96294 -0.00111 0.00000 -0.10535 -0.10525 1.85769 D75 -0.03026 0.00003 0.00000 -0.07257 -0.07296 -0.10322 D76 -2.73856 0.00024 0.00000 -0.18189 -0.17938 -2.91794 D77 -2.09298 -0.00006 0.00000 -0.06167 -0.06134 -2.15432 D78 1.97847 0.00014 0.00000 -0.06746 -0.06744 1.91102 D79 -0.06414 0.00002 0.00000 -0.06892 -0.06887 -0.13301 D80 2.08789 0.00007 0.00000 0.08708 0.08727 2.17517 D81 -1.98627 -0.00010 0.00000 0.08664 0.08713 -1.89915 D82 0.05793 -0.00003 0.00000 0.08652 0.08720 0.14513 Item Value Threshold Converged? Maximum Force 0.010069 0.000450 NO RMS Force 0.001043 0.000300 NO Maximum Displacement 0.182843 0.001800 NO RMS Displacement 0.035858 0.001200 NO Predicted change in Energy=-1.414593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.766225 0.041411 0.074797 2 6 0 -0.792742 -0.596171 0.828147 3 6 0 -0.846515 2.118988 0.891887 4 6 0 -1.782695 1.447320 0.091522 5 1 0 -2.370431 -0.503845 -0.642183 6 1 0 -0.636756 -1.673730 0.759420 7 1 0 -0.674231 3.184310 0.764456 8 1 0 -2.398922 1.991125 -0.619313 9 6 0 -0.430127 -0.015483 2.179352 10 1 0 0.516719 -0.456478 2.543407 11 1 0 -1.214124 -0.339898 2.897365 12 6 0 -0.361829 1.522530 2.178074 13 1 0 0.667504 1.872526 2.399481 14 1 0 -0.984145 1.924408 3.005891 15 6 0 0.817788 -0.052709 -0.279136 16 6 0 0.903742 1.359375 -0.346109 17 6 0 2.635262 0.623488 0.983537 18 1 0 0.590566 -0.761492 -1.057877 19 1 0 0.541238 2.107156 -1.018367 20 1 0 3.679311 0.550547 0.652943 21 1 0 2.477246 0.700448 2.067334 22 8 0 1.914270 -0.530343 0.487879 23 8 0 2.045714 1.789445 0.340104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386259 0.000000 3 C 2.414504 2.716439 0.000000 4 C 1.406105 2.387149 1.402910 0.000000 5 H 1.084633 2.158586 3.399256 2.165825 0.000000 6 H 2.164744 1.090958 3.800823 3.391197 2.517687 7 H 3.397925 3.782873 1.086660 2.167641 4.296302 8 H 2.164135 3.371802 2.170263 1.086621 2.495237 9 C 2.493500 1.514741 2.527234 2.885874 3.458949 10 H 3.399082 2.162480 3.349471 3.863094 4.299518 11 H 2.901224 2.127182 3.194245 3.374934 3.727241 12 C 2.930838 2.548898 1.498319 2.525513 4.011798 13 H 3.831471 3.270454 2.150776 3.392779 4.912016 14 H 3.570523 3.336543 2.127397 3.059222 4.596372 15 C 2.609837 2.028604 2.976150 3.024895 3.240380 16 C 3.007144 2.842726 2.274433 2.723270 3.778816 17 C 4.531855 3.641830 3.790474 4.581784 5.382454 18 H 2.735336 2.344772 3.763501 3.439816 3.001114 19 H 3.284311 3.535123 2.361158 2.658553 3.928951 20 H 5.499757 4.620056 4.795852 5.563534 6.276023 21 H 4.734087 3.729561 3.800174 4.754866 5.682585 22 O 3.747477 2.729108 3.847611 4.211390 4.431298 23 O 4.202010 3.739811 2.962778 3.851696 5.072120 6 7 8 9 10 6 H 0.000000 7 H 4.858187 0.000000 8 H 4.293867 2.512581 0.000000 9 C 2.192871 3.507163 3.966756 0.000000 10 H 2.448432 4.223549 4.949194 1.106133 0.000000 11 H 2.585202 4.154615 4.382287 1.111503 1.770507 12 C 3.507740 2.203956 3.492091 1.539529 2.195857 13 H 4.119080 2.488842 4.304666 2.194955 2.338314 14 H 4.256044 2.589871 3.892062 2.180202 2.852210 15 C 2.412883 3.713960 3.826251 2.757325 2.867128 16 C 3.577017 2.655887 3.373623 3.169762 3.434591 17 C 4.004190 4.190292 5.457341 3.351846 2.843896 18 H 2.375092 4.526583 4.087331 3.475340 3.614932 19 H 4.340886 2.411656 2.969385 3.959110 4.388514 20 H 4.856663 5.089446 6.374857 4.420158 3.819678 21 H 4.128482 4.218870 5.714974 2.996318 2.325680 22 O 2.808701 4.536020 5.117353 2.936385 2.486725 23 O 4.400574 3.086069 4.551477 3.573568 3.498077 11 12 13 14 15 11 H 0.000000 12 C 2.170812 0.000000 13 H 2.946732 1.109524 0.000000 14 H 2.278541 1.110885 1.760219 0.000000 15 C 3.781706 3.148135 3.302136 4.236432 0.000000 16 C 4.230013 2.828389 2.803104 3.888352 1.416283 17 C 4.405522 3.349291 2.727098 4.345391 2.314044 18 H 4.367904 4.073719 4.347101 5.119373 1.077237 19 H 4.939872 3.372618 3.428218 4.307534 2.299557 20 H 5.456741 4.427367 3.724111 5.401081 3.069365 21 H 3.923962 2.957774 2.181571 3.789485 2.971022 22 O 3.953320 3.500239 3.313974 4.557082 1.420817 23 O 4.658351 3.040664 2.479395 4.037906 2.298868 16 17 18 19 20 16 C 0.000000 17 C 2.303834 0.000000 18 H 2.258931 3.204111 0.000000 19 H 1.068886 3.254816 2.869344 0.000000 20 H 3.058773 1.097565 3.766788 3.881212 0.000000 21 H 2.955471 1.097956 3.932401 3.904934 1.862239 22 O 2.299509 1.448044 2.048166 3.333226 2.076280 23 O 1.399982 1.456376 3.252551 2.051787 2.073976 21 22 23 21 H 0.000000 22 O 2.080016 0.000000 23 O 2.086974 2.328204 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.965379 0.789717 -0.701818 2 6 0 1.001858 1.342665 0.127392 3 6 0 1.193633 -1.366248 0.063721 4 6 0 2.052491 -0.612844 -0.750465 5 1 0 2.503727 1.396149 -1.422131 6 1 0 0.789197 2.412635 0.116014 7 1 0 1.068081 -2.432559 -0.103751 8 1 0 2.657228 -1.092622 -1.515220 9 6 0 0.739161 0.685963 1.466860 10 1 0 -0.208239 1.061016 1.897324 11 1 0 1.542296 1.019253 2.159198 12 6 0 0.747348 -0.852021 1.398398 13 1 0 -0.250450 -1.264255 1.654337 14 1 0 1.430988 -1.256513 2.174986 15 6 0 -0.635005 0.764768 -0.922344 16 6 0 -0.654091 -0.645648 -1.049696 17 6 0 -2.348656 -0.058939 0.396636 18 1 0 -0.483993 1.517451 -1.678058 19 1 0 -0.290289 -1.343781 -1.772727 20 1 0 -3.410790 -0.026063 0.121975 21 1 0 -2.130963 -0.174451 1.466578 22 8 0 -1.712555 1.151156 -0.080732 23 8 0 -1.736133 -1.163750 -0.328097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8894089 1.0877565 1.0171091 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 382.7406384394 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 -0.017826 -0.004713 -0.006126 Ang= -2.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387416373530E-02 A.U. after 17 cycles NFock= 16 Conv=0.29D-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 -0.007261050 0.007774780 -0.007861256 2 6 0.011449576 -0.003923721 0.007230846 3 6 -0.008039024 -0.008273002 -0.013456712 4 6 0.008992366 0.006867526 0.008356898 5 1 -0.000764839 0.000107218 0.000104289 6 1 -0.001210271 -0.001214514 -0.000512305 7 1 -0.000779135 -0.000214747 0.000953932 8 1 0.000340788 0.000048325 0.000979370 9 6 -0.000613642 -0.000890481 0.000724010 10 1 0.000647281 0.000628359 -0.000431164 11 1 0.000490948 -0.000618386 0.000196543 12 6 0.000796437 0.000599473 0.001160490 13 1 0.000183374 -0.000259972 -0.000754959 14 1 -0.000456761 -0.000335274 0.000024501 15 6 -0.000577882 0.009645781 0.001037334 16 6 -0.002189886 -0.010150215 0.002632616 17 6 0.000393321 0.000082733 -0.000477820 18 1 -0.001627579 0.000439120 -0.000498784 19 1 0.001074813 -0.001582560 -0.002134130 20 1 0.000017816 -0.000001514 -0.000127794 21 1 0.000186191 0.000160834 0.000106596 22 8 0.000780151 0.001135188 -0.000248708 23 8 -0.001832993 -0.000024950 0.002996207 ------------------------------------------------------------------- Cartesian Forces: Max 0.013456712 RMS 0.004054308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013757286 RMS 0.001849194 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08013 -0.00730 0.00172 0.00239 0.00422 Eigenvalues --- 0.00986 0.01415 0.01451 0.01668 0.02118 Eigenvalues --- 0.02184 0.02609 0.02814 0.02942 0.03046 Eigenvalues --- 0.03083 0.03153 0.03373 0.03648 0.03827 Eigenvalues --- 0.04087 0.04618 0.04766 0.05740 0.05961 Eigenvalues --- 0.06076 0.06400 0.06438 0.06673 0.07171 Eigenvalues --- 0.08214 0.08748 0.09053 0.09306 0.09387 Eigenvalues --- 0.09491 0.09678 0.11885 0.13804 0.19044 Eigenvalues --- 0.22482 0.23241 0.23561 0.24060 0.25137 Eigenvalues --- 0.25252 0.25785 0.25841 0.25857 0.25864 Eigenvalues --- 0.26476 0.26938 0.28201 0.28476 0.30413 Eigenvalues --- 0.31055 0.31774 0.32768 0.33249 0.35304 Eigenvalues --- 0.44135 0.49311 0.65421 Eigenvectors required to have negative eigenvalues: R6 R10 D73 D67 D69 1 -0.62267 -0.51519 -0.15311 0.14342 -0.13332 D5 D32 D31 R7 D12 1 0.13051 -0.12586 -0.12119 0.11391 -0.11013 RFO step: Lambda0=2.398173066D-05 Lambda=-7.41294537D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06778903 RMS(Int)= 0.00267464 Iteration 2 RMS(Cart)= 0.00318697 RMS(Int)= 0.00064486 Iteration 3 RMS(Cart)= 0.00000366 RMS(Int)= 0.00064486 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61965 0.01065 0.00000 0.07336 0.07347 2.69312 R2 2.65715 -0.00181 0.00000 0.00399 0.00456 2.66172 R3 2.04966 0.00030 0.00000 -0.00411 -0.00411 2.04555 R4 2.06161 0.00106 0.00000 0.00037 0.00037 2.06198 R5 2.86245 -0.00127 0.00000 -0.01553 -0.01564 2.84681 R6 3.83351 -0.00260 0.00000 -0.02432 -0.02419 3.80932 R7 2.65111 -0.01376 0.00000 -0.07609 -0.07568 2.57543 R8 2.05349 -0.00045 0.00000 0.00415 0.00415 2.05764 R9 2.83141 0.00177 0.00000 0.01261 0.01239 2.84380 R10 4.29805 -0.00185 0.00000 0.06927 0.06902 4.36708 R11 2.05342 -0.00081 0.00000 0.00183 0.00183 2.05525 R12 2.09029 0.00016 0.00000 -0.00178 -0.00178 2.08851 R13 2.10044 -0.00004 0.00000 0.00232 0.00232 2.10276 R14 2.90929 -0.00049 0.00000 0.00101 0.00066 2.90995 R15 2.09670 -0.00006 0.00000 0.00010 0.00010 2.09680 R16 2.09927 0.00015 0.00000 -0.00100 -0.00100 2.09827 R17 2.67639 -0.00966 0.00000 -0.07169 -0.07153 2.60485 R18 2.03568 0.00041 0.00000 0.00699 0.00699 2.04268 R19 2.68495 0.00072 0.00000 0.01034 0.01039 2.69535 R20 2.01990 -0.00013 0.00000 0.00160 0.00160 2.02150 R21 2.64558 0.00047 0.00000 -0.00056 -0.00043 2.64516 R22 2.07410 0.00006 0.00000 -0.00078 -0.00078 2.07331 R23 2.07484 0.00009 0.00000 0.00116 0.00116 2.07600 R24 2.73641 -0.00085 0.00000 -0.00348 -0.00375 2.73266 R25 2.75215 -0.00135 0.00000 0.00246 0.00227 2.75442 A1 2.05063 -0.00245 0.00000 -0.01087 -0.01199 2.03863 A2 2.11672 0.00168 0.00000 0.00246 0.00296 2.11968 A3 2.09899 0.00072 0.00000 0.00585 0.00633 2.10533 A4 2.11818 0.00052 0.00000 -0.01752 -0.01696 2.10121 A5 2.06753 -0.00047 0.00000 -0.02183 -0.02314 2.04439 A6 1.70890 -0.00083 0.00000 0.00517 0.00546 1.71436 A7 1.98299 0.00014 0.00000 0.03636 0.03707 2.02006 A8 1.68777 0.00077 0.00000 -0.01764 -0.01817 1.66960 A9 1.76619 -0.00026 0.00000 0.01888 0.01917 1.78535 A10 2.10396 -0.00161 0.00000 0.00660 0.00661 2.11058 A11 2.11181 0.00219 0.00000 0.03690 0.03595 2.14776 A12 1.61390 0.00203 0.00000 0.00713 0.00827 1.62217 A13 2.02600 -0.00073 0.00000 -0.03591 -0.03527 1.99073 A14 1.71286 0.00091 0.00000 0.01523 0.01450 1.72736 A15 1.65626 -0.00244 0.00000 -0.04592 -0.04672 1.60954 A16 2.06880 0.00220 0.00000 0.00122 0.00040 2.06920 A17 2.09353 -0.00064 0.00000 -0.00607 -0.00574 2.08778 A18 2.10835 -0.00158 0.00000 0.00350 0.00390 2.11225 A19 1.92375 0.00040 0.00000 0.01891 0.02035 1.94410 A20 1.87077 0.00106 0.00000 -0.00616 -0.00576 1.86501 A21 1.97454 -0.00228 0.00000 -0.01880 -0.02205 1.95249 A22 1.84918 -0.00032 0.00000 0.00505 0.00457 1.85375 A23 1.93969 0.00079 0.00000 0.00204 0.00337 1.94306 A24 1.90013 0.00049 0.00000 -0.00010 0.00036 1.90049 A25 1.96498 0.00081 0.00000 -0.00016 -0.00395 1.96103 A26 1.92392 -0.00023 0.00000 -0.01239 -0.01154 1.91238 A27 1.89068 -0.00040 0.00000 0.00859 0.01012 1.90080 A28 1.93492 -0.00053 0.00000 0.00734 0.00890 1.94382 A29 1.91340 -0.00017 0.00000 -0.00529 -0.00461 1.90879 A30 1.83060 0.00048 0.00000 0.00213 0.00158 1.83218 A31 1.91888 0.00101 0.00000 0.03127 0.03081 1.94969 A32 1.62168 0.00062 0.00000 -0.01949 -0.01907 1.60261 A33 1.80078 -0.00172 0.00000 -0.00103 -0.00122 1.79956 A34 2.25833 -0.00155 0.00000 -0.00931 -0.00904 2.24929 A35 1.89006 0.00091 0.00000 0.00276 0.00270 1.89275 A36 1.90906 0.00048 0.00000 -0.00235 -0.00262 1.90644 A37 1.83439 0.00079 0.00000 -0.02211 -0.02305 1.81133 A38 1.41791 -0.00027 0.00000 0.01227 0.01246 1.43037 A39 1.83208 -0.00102 0.00000 -0.01910 -0.01851 1.81357 A40 2.35558 -0.00091 0.00000 -0.02343 -0.02328 2.33230 A41 1.90987 0.00081 0.00000 0.01743 0.01713 1.92700 A42 1.94981 0.00014 0.00000 0.01594 0.01588 1.96569 A43 2.02515 -0.00006 0.00000 0.00137 0.00136 2.02651 A44 1.89397 0.00053 0.00000 0.00903 0.00932 1.90329 A45 1.88094 0.00026 0.00000 -0.00069 -0.00050 1.88044 A46 1.89872 0.00052 0.00000 -0.00233 -0.00256 1.89616 A47 1.89835 0.00051 0.00000 0.00168 0.00156 1.89992 A48 1.85995 -0.00195 0.00000 -0.01020 -0.01036 1.84959 A49 1.87671 -0.00007 0.00000 -0.00385 -0.00384 1.87287 A50 1.87635 0.00031 0.00000 -0.01004 -0.00981 1.86654 D1 -2.99875 0.00058 0.00000 0.02020 0.02049 -2.97826 D2 0.67035 0.00015 0.00000 0.01598 0.01599 0.68634 D3 -1.20336 0.00111 0.00000 -0.00259 -0.00242 -1.20578 D4 -0.05289 0.00037 0.00000 0.00613 0.00626 -0.04663 D5 -2.66697 -0.00006 0.00000 0.00191 0.00176 -2.66521 D6 1.74250 0.00090 0.00000 -0.01666 -0.01665 1.72586 D7 -0.03107 0.00021 0.00000 0.02416 0.02416 -0.00691 D8 2.94264 -0.00005 0.00000 0.01551 0.01523 2.95786 D9 -2.97901 0.00030 0.00000 0.03846 0.03864 -2.94038 D10 -0.00531 0.00004 0.00000 0.02980 0.02971 0.02440 D11 -2.88820 0.00151 0.00000 -0.10720 -0.10685 -2.99505 D12 1.39021 0.00110 0.00000 -0.11945 -0.11956 1.27064 D13 -0.70449 0.00115 0.00000 -0.10384 -0.10333 -0.80782 D14 0.74170 0.00098 0.00000 -0.09693 -0.09641 0.64529 D15 -1.26308 0.00057 0.00000 -0.10918 -0.10912 -1.37221 D16 2.92540 0.00062 0.00000 -0.09357 -0.09289 2.83251 D17 -1.04721 0.00019 0.00000 -0.09714 -0.09719 -1.14440 D18 -3.05199 -0.00022 0.00000 -0.10940 -0.10990 3.12130 D19 1.13650 -0.00017 0.00000 -0.09378 -0.09366 1.04283 D20 1.01835 -0.00167 0.00000 -0.06354 -0.06389 0.95445 D21 -1.32014 -0.00066 0.00000 -0.05526 -0.05569 -1.37582 D22 3.03128 -0.00108 0.00000 -0.04742 -0.04777 2.98351 D23 -3.11717 -0.00114 0.00000 -0.08477 -0.08454 3.08148 D24 0.82753 -0.00013 0.00000 -0.07649 -0.07633 0.75120 D25 -1.10424 -0.00055 0.00000 -0.06865 -0.06841 -1.17265 D26 -1.09694 -0.00084 0.00000 -0.04741 -0.04664 -1.14358 D27 2.84776 0.00017 0.00000 -0.03913 -0.03843 2.80933 D28 0.91599 -0.00025 0.00000 -0.03129 -0.03051 0.88548 D29 2.89761 0.00044 0.00000 0.00437 0.00362 2.90123 D30 -0.07461 0.00061 0.00000 0.01406 0.01364 -0.06097 D31 -0.56108 -0.00025 0.00000 0.02621 0.02644 -0.53464 D32 2.74989 -0.00008 0.00000 0.03590 0.03646 2.78635 D33 1.13564 -0.00161 0.00000 -0.01887 -0.01966 1.11599 D34 -1.83658 -0.00144 0.00000 -0.00918 -0.00963 -1.84621 D35 0.47115 0.00100 0.00000 -0.11159 -0.11248 0.35867 D36 2.64163 0.00073 0.00000 -0.11148 -0.11239 2.52924 D37 -1.64775 0.00096 0.00000 -0.11075 -0.11110 -1.75886 D38 -2.97406 0.00015 0.00000 -0.08401 -0.08484 -3.05890 D39 -0.80358 -0.00012 0.00000 -0.08390 -0.08475 -0.88833 D40 1.19022 0.00011 0.00000 -0.08317 -0.08346 1.10676 D41 -1.20176 -0.00021 0.00000 -0.09728 -0.09703 -1.29879 D42 0.96872 -0.00048 0.00000 -0.09717 -0.09694 0.87179 D43 2.96253 -0.00025 0.00000 -0.09644 -0.09565 2.86688 D44 -1.02331 -0.00098 0.00000 -0.06263 -0.06263 -1.08594 D45 1.32150 -0.00194 0.00000 -0.08521 -0.08498 1.23652 D46 -3.03724 -0.00179 0.00000 -0.06463 -0.06470 -3.10195 D47 -3.14105 0.00015 0.00000 -0.07283 -0.07324 3.06889 D48 -0.79624 -0.00082 0.00000 -0.09542 -0.09559 -0.89183 D49 1.12820 -0.00067 0.00000 -0.07483 -0.07531 1.05288 D50 1.09559 0.00124 0.00000 -0.02922 -0.03004 1.06556 D51 -2.84279 0.00028 0.00000 -0.05181 -0.05238 -2.89517 D52 -0.91834 0.00043 0.00000 -0.03122 -0.03211 -0.95045 D53 0.13410 0.00052 0.00000 0.15682 0.15597 0.29007 D54 -2.03031 0.00062 0.00000 0.16763 0.16730 -1.86301 D55 2.24001 0.00044 0.00000 0.16394 0.16300 2.40301 D56 2.30916 -0.00007 0.00000 0.16919 0.16871 2.47787 D57 0.14475 0.00003 0.00000 0.17999 0.18004 0.32479 D58 -1.86811 -0.00015 0.00000 0.17631 0.17574 -1.69237 D59 -1.94374 0.00029 0.00000 0.17644 0.17644 -1.76730 D60 2.17503 0.00039 0.00000 0.18724 0.18776 2.36280 D61 0.16217 0.00021 0.00000 0.18355 0.18347 0.34564 D62 0.01590 -0.00158 0.00000 0.05079 0.05073 0.06664 D63 -1.60150 -0.00170 0.00000 0.06281 0.06261 -1.53889 D64 1.97530 -0.00200 0.00000 0.02561 0.02543 2.00073 D65 1.96354 -0.00074 0.00000 0.04741 0.04745 2.01099 D66 0.34614 -0.00086 0.00000 0.05944 0.05933 0.40547 D67 -2.36025 -0.00117 0.00000 0.02224 0.02215 -2.33809 D68 -1.93968 -0.00054 0.00000 0.03479 0.03477 -1.90491 D69 2.72610 -0.00065 0.00000 0.04682 0.04665 2.77275 D70 0.01972 -0.00096 0.00000 0.00962 0.00947 0.02919 D71 -1.96112 0.00014 0.00000 -0.02922 -0.02867 -1.98980 D72 0.07237 0.00083 0.00000 0.00699 0.00703 0.07940 D73 2.61309 -0.00001 0.00000 -0.00675 -0.00657 2.60652 D74 1.85769 0.00140 0.00000 -0.04898 -0.04985 1.80784 D75 -0.10322 0.00064 0.00000 -0.02183 -0.02159 -0.12481 D76 -2.91794 0.00075 0.00000 -0.03887 -0.03964 -2.95758 D77 -2.15432 0.00022 0.00000 -0.01719 -0.01712 -2.17144 D78 1.91102 -0.00041 0.00000 -0.02347 -0.02346 1.88757 D79 -0.13301 -0.00022 0.00000 -0.01880 -0.01852 -0.15153 D80 2.17517 -0.00060 0.00000 0.02883 0.02860 2.20377 D81 -1.89915 -0.00018 0.00000 0.03117 0.03098 -1.86817 D82 0.14513 -0.00036 0.00000 0.02384 0.02327 0.16840 Item Value Threshold Converged? Maximum Force 0.013757 0.000450 NO RMS Force 0.001849 0.000300 NO Maximum Displacement 0.341846 0.001800 NO RMS Displacement 0.068006 0.001200 NO Predicted change in Energy=-3.833406D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.781598 0.060936 0.061493 2 6 0 -0.781473 -0.609812 0.823642 3 6 0 -0.861108 2.091620 0.901479 4 6 0 -1.789815 1.468090 0.122956 5 1 0 -2.372625 -0.462138 -0.679317 6 1 0 -0.622171 -1.682487 0.702763 7 1 0 -0.682818 3.161980 0.811176 8 1 0 -2.413704 2.032624 -0.566186 9 6 0 -0.466461 -0.051104 2.186745 10 1 0 0.416913 -0.545195 2.630563 11 1 0 -1.327076 -0.303108 2.845536 12 6 0 -0.294978 1.478845 2.153937 13 1 0 0.770753 1.768669 2.260609 14 1 0 -0.803248 1.925272 3.034420 15 6 0 0.827215 -0.047314 -0.253012 16 6 0 0.902453 1.323268 -0.379152 17 6 0 2.623186 0.691993 1.004207 18 1 0 0.620985 -0.788203 -1.012603 19 1 0 0.500982 2.023007 -1.081654 20 1 0 3.677317 0.619030 0.708872 21 1 0 2.429744 0.821905 2.077780 22 8 0 1.922375 -0.487643 0.547683 23 8 0 2.035770 1.812696 0.280675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425140 0.000000 3 C 2.382552 2.703726 0.000000 4 C 1.408519 2.413584 1.362859 0.000000 5 H 1.082460 2.193731 3.362332 2.170044 0.000000 6 H 2.189754 1.091155 3.786879 3.409648 2.542339 7 H 3.374287 3.773103 1.088859 2.137370 4.267464 8 H 2.163582 3.402685 2.137306 1.087590 2.497663 9 C 2.501767 1.506466 2.529609 2.884171 3.466515 10 H 3.435254 2.169164 3.402332 3.900136 4.329403 11 H 2.844296 2.116555 3.119488 3.280809 3.680089 12 C 2.932375 2.523658 1.504874 2.521812 4.013896 13 H 3.777163 3.182995 2.148139 3.349092 4.847731 14 H 3.642968 3.363728 2.140200 3.107885 4.685564 15 C 2.629932 2.015804 2.959446 3.047401 3.254657 16 C 2.998630 2.831806 2.310958 2.742517 3.742180 17 C 4.548524 3.649522 3.756303 4.566565 5.396703 18 H 2.765343 2.317436 3.762139 3.491749 3.029703 19 H 3.219732 3.493792 2.406826 2.647031 3.820398 20 H 5.525425 4.626450 4.775240 5.563608 6.300618 21 H 4.730739 3.732907 3.718275 4.695058 5.684461 22 O 3.775810 2.720639 3.811239 4.217303 4.466901 23 O 4.205829 3.755025 2.975751 3.844311 5.052762 6 7 8 9 10 6 H 0.000000 7 H 4.846059 0.000000 8 H 4.315306 2.483654 0.000000 9 C 2.210850 3.501844 3.963876 0.000000 10 H 2.467699 4.273491 4.987659 1.105192 0.000000 11 H 2.644060 4.069462 4.275073 1.112731 1.773786 12 C 3.493848 2.187778 3.492097 1.539879 2.197885 13 H 4.034550 2.480936 4.266288 2.201756 2.369818 14 H 4.299457 2.546913 3.945815 2.176704 2.784798 15 C 2.384956 3.703008 3.863648 2.761527 2.954868 16 C 3.539715 2.703854 3.396331 3.216622 3.575653 17 C 4.032538 4.131315 5.443683 3.390650 3.007210 18 H 2.299491 4.542028 4.167216 3.458567 3.656961 19 H 4.263367 2.506281 2.959931 3.990027 4.514786 20 H 4.876742 5.048548 6.381580 4.450178 3.959615 21 H 4.180530 4.094910 5.649371 3.026883 2.495200 22 O 2.815389 4.491793 5.137512 2.929783 2.570627 23 O 4.411248 3.081025 4.534684 3.656229 3.701665 11 12 13 14 15 11 H 0.000000 12 C 2.172301 0.000000 13 H 3.005875 1.109577 0.000000 14 H 2.296900 1.110354 1.760905 0.000000 15 C 3.782513 3.062986 3.101496 4.166139 0.000000 16 C 4.244351 2.806169 2.680311 3.863199 1.378430 17 C 4.470491 3.233682 2.483805 4.169316 2.313587 18 H 4.349195 4.000684 4.156194 5.076395 1.080938 19 H 4.916852 3.376198 3.362765 4.318870 2.253732 20 H 5.519024 4.313539 3.489652 5.214394 3.080960 21 H 3.996098 2.803833 1.918864 3.547509 2.959093 22 O 3.984108 3.371021 3.057989 4.408519 1.426316 23 O 4.729045 3.008812 2.349967 3.956742 2.281461 16 17 18 19 20 16 C 0.000000 17 C 2.296326 0.000000 18 H 2.222341 3.204265 0.000000 19 H 1.069730 3.259780 2.814618 0.000000 20 H 3.062616 1.097150 3.779544 3.907204 0.000000 21 H 2.936069 1.098570 3.926134 3.891632 1.863198 22 O 2.275668 1.446061 2.053885 3.313376 2.080992 23 O 1.399756 1.457577 3.230923 2.062946 2.074336 21 22 23 21 H 0.000000 22 O 2.076906 0.000000 23 O 2.089610 2.318558 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 2.002511 0.628399 -0.795991 2 6 0 1.022465 1.339196 -0.044126 3 6 0 1.172940 -1.344079 0.251719 4 6 0 2.048647 -0.768252 -0.619455 5 1 0 2.545263 1.100197 -1.605030 6 1 0 0.831031 2.394482 -0.244985 7 1 0 1.017382 -2.421748 0.258496 8 1 0 2.653724 -1.375040 -1.289188 9 6 0 0.785140 0.889557 1.373950 10 1 0 -0.088702 1.400269 1.817821 11 1 0 1.668882 1.213603 1.967385 12 6 0 0.650508 -0.641064 1.475435 13 1 0 -0.401562 -0.943295 1.657002 14 1 0 1.210102 -1.001782 2.364042 15 6 0 -0.619983 0.655274 -0.991799 16 6 0 -0.666814 -0.722330 -1.000983 17 6 0 -2.336623 -0.014208 0.407354 18 1 0 -0.467794 1.334439 -1.818842 19 1 0 -0.281094 -1.469604 -1.662136 20 1 0 -3.404827 0.011743 0.158344 21 1 0 -2.090338 -0.050096 1.477359 22 8 0 -1.687399 1.137723 -0.178014 23 8 0 -1.755702 -1.178739 -0.249098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9051936 1.0894985 1.0219981 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4069838279 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998000 0.062382 0.003363 0.009658 Ang= 7.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150145052379E-02 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018892385 -0.014280183 0.010856864 2 6 -0.021025629 0.009727185 -0.015702893 3 6 0.012251749 0.013737420 0.013469372 4 6 -0.011155250 -0.009169205 -0.009879909 5 1 0.000343928 -0.000438458 0.001569773 6 1 -0.002120887 0.000339605 0.001237862 7 1 -0.000048897 0.000980475 0.000040765 8 1 -0.000995615 -0.000227169 -0.000398958 9 6 0.000078095 0.001248095 0.000618554 10 1 0.000874262 0.000652913 -0.001100770 11 1 0.000895127 -0.000608914 0.000934528 12 6 -0.002028016 0.000558496 0.001427397 13 1 -0.000170458 -0.000256229 0.001102482 14 1 -0.000588246 0.000080395 -0.000654412 15 6 0.002928436 -0.021717308 -0.000815743 16 6 0.000931224 0.018846357 -0.005391678 17 6 0.001805382 -0.000432294 -0.001459848 18 1 -0.001718795 -0.000936830 0.000570807 19 1 0.000951292 0.001478989 -0.000299562 20 1 -0.000164249 -0.000402804 -0.000329692 21 1 0.000196496 0.000617931 0.000514982 22 8 0.001190517 -0.002398491 0.000059438 23 8 -0.001322852 0.002600023 0.003630640 ------------------------------------------------------------------- Cartesian Forces: Max 0.021717308 RMS 0.006834665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022169666 RMS 0.003152424 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08022 -0.00277 0.00188 0.00260 0.00427 Eigenvalues --- 0.00997 0.01420 0.01422 0.01671 0.02125 Eigenvalues --- 0.02177 0.02615 0.02833 0.02948 0.03044 Eigenvalues --- 0.03080 0.03150 0.03373 0.03671 0.03807 Eigenvalues --- 0.04083 0.04614 0.04798 0.05739 0.05960 Eigenvalues --- 0.06084 0.06391 0.06437 0.06670 0.07165 Eigenvalues --- 0.08212 0.08728 0.09035 0.09288 0.09380 Eigenvalues --- 0.09478 0.09643 0.11820 0.13718 0.19165 Eigenvalues --- 0.22379 0.23251 0.23605 0.24076 0.25137 Eigenvalues --- 0.25279 0.25826 0.25840 0.25858 0.26031 Eigenvalues --- 0.26473 0.26956 0.28217 0.28459 0.30403 Eigenvalues --- 0.30991 0.31810 0.33151 0.33979 0.36158 Eigenvalues --- 0.44459 0.49390 0.65480 Eigenvectors required to have negative eigenvalues: R6 R10 D73 D67 D69 1 0.62226 0.51618 0.15311 -0.14167 0.13459 D5 D32 D31 R7 D76 1 -0.12888 0.12832 0.12297 -0.11477 -0.10829 RFO step: Lambda0=4.034826080D-05 Lambda=-5.76176792D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06316793 RMS(Int)= 0.00295792 Iteration 2 RMS(Cart)= 0.00326225 RMS(Int)= 0.00081080 Iteration 3 RMS(Cart)= 0.00000659 RMS(Int)= 0.00081077 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69312 -0.02217 0.00000 -0.10325 -0.10347 2.58966 R2 2.66172 0.00435 0.00000 0.00949 0.00988 2.67159 R3 2.04555 -0.00105 0.00000 0.00236 0.00236 2.04791 R4 2.06198 -0.00078 0.00000 0.00443 0.00443 2.06642 R5 2.84681 0.00394 0.00000 0.02785 0.02811 2.87492 R6 3.80932 0.00318 0.00000 -0.08877 -0.08947 3.71985 R7 2.57543 0.01764 0.00000 0.06353 0.06415 2.63958 R8 2.05764 0.00095 0.00000 -0.00580 -0.00580 2.05185 R9 2.84380 -0.00129 0.00000 -0.00585 -0.00586 2.83794 R10 4.36708 0.00200 0.00000 0.06800 0.06840 4.43547 R11 2.05525 0.00071 0.00000 -0.00057 -0.00057 2.05468 R12 2.08851 -0.00004 0.00000 -0.00500 -0.00500 2.08350 R13 2.10276 0.00000 0.00000 0.00248 0.00248 2.10523 R14 2.90995 0.00129 0.00000 0.00144 0.00126 2.91121 R15 2.09680 -0.00012 0.00000 0.00675 0.00675 2.10354 R16 2.09827 -0.00022 0.00000 -0.00587 -0.00587 2.09240 R17 2.60485 0.01896 0.00000 0.07134 0.07017 2.67502 R18 2.04268 0.00057 0.00000 -0.00032 -0.00032 2.04236 R19 2.69535 0.00102 0.00000 -0.00107 -0.00099 2.69435 R20 2.02150 0.00081 0.00000 -0.00673 -0.00673 2.01477 R21 2.64516 0.00050 0.00000 -0.00611 -0.00659 2.63856 R22 2.07331 -0.00004 0.00000 -0.00058 -0.00058 2.07273 R23 2.07600 0.00054 0.00000 0.00368 0.00368 2.07968 R24 2.73266 0.00341 0.00000 -0.00424 -0.00357 2.72909 R25 2.75442 0.00293 0.00000 0.00367 0.00400 2.75842 A1 2.03863 0.00473 0.00000 0.01793 0.01690 2.05553 A2 2.11968 -0.00331 0.00000 0.00099 0.00102 2.12070 A3 2.10533 -0.00104 0.00000 -0.00969 -0.00974 2.09559 A4 2.10121 -0.00117 0.00000 0.00820 0.00767 2.10888 A5 2.04439 0.00056 0.00000 -0.02231 -0.02317 2.02122 A6 1.71436 0.00167 0.00000 0.01509 0.01531 1.72967 A7 2.02006 0.00008 0.00000 -0.01552 -0.01588 2.00418 A8 1.66960 -0.00054 0.00000 0.00684 0.00726 1.67686 A9 1.78535 -0.00017 0.00000 0.03785 0.03741 1.82276 A10 2.11058 0.00353 0.00000 0.00751 0.00858 2.11916 A11 2.14776 -0.00443 0.00000 -0.02470 -0.02784 2.11992 A12 1.62217 -0.00360 0.00000 -0.05816 -0.05868 1.56349 A13 1.99073 0.00093 0.00000 0.02855 0.02957 2.02030 A14 1.72736 -0.00029 0.00000 0.05894 0.05907 1.78642 A15 1.60954 0.00371 0.00000 -0.03880 -0.04023 1.56931 A16 2.06920 -0.00235 0.00000 0.01630 0.01655 2.08575 A17 2.08778 0.00053 0.00000 -0.00911 -0.00913 2.07865 A18 2.11225 0.00195 0.00000 -0.00359 -0.00392 2.10833 A19 1.94410 -0.00062 0.00000 0.00985 0.01013 1.95423 A20 1.86501 -0.00151 0.00000 -0.02372 -0.02233 1.84268 A21 1.95249 0.00372 0.00000 0.01124 0.00851 1.96099 A22 1.85375 0.00060 0.00000 0.01543 0.01508 1.86883 A23 1.94306 -0.00151 0.00000 -0.00393 -0.00311 1.93995 A24 1.90049 -0.00088 0.00000 -0.01013 -0.00948 1.89101 A25 1.96103 -0.00145 0.00000 -0.00944 -0.01153 1.94950 A26 1.91238 0.00022 0.00000 -0.01417 -0.01321 1.89918 A27 1.90080 0.00087 0.00000 0.02833 0.02819 1.92899 A28 1.94382 0.00070 0.00000 -0.01238 -0.01315 1.93067 A29 1.90879 0.00003 0.00000 0.01702 0.01847 1.92726 A30 1.83218 -0.00026 0.00000 -0.00795 -0.00801 1.82416 A31 1.94969 -0.00269 0.00000 -0.03639 -0.03725 1.91244 A32 1.60261 -0.00086 0.00000 0.01592 0.01581 1.61842 A33 1.79956 0.00413 0.00000 0.06577 0.06654 1.86610 A34 2.24929 0.00226 0.00000 -0.00774 -0.00742 2.24186 A35 1.89275 -0.00229 0.00000 -0.01616 -0.01629 1.87647 A36 1.90644 0.00033 0.00000 0.00175 0.00095 1.90739 A37 1.81133 -0.00079 0.00000 0.02945 0.02893 1.84027 A38 1.43037 0.00092 0.00000 -0.01805 -0.01801 1.41235 A39 1.81357 0.00001 0.00000 -0.07375 -0.07252 1.74105 A40 2.33230 0.00043 0.00000 0.00692 0.00719 2.33949 A41 1.92700 -0.00079 0.00000 0.00032 -0.00077 1.92623 A42 1.96569 0.00036 0.00000 0.01176 0.01095 1.97664 A43 2.02651 0.00012 0.00000 0.00052 0.00051 2.02702 A44 1.90329 -0.00086 0.00000 -0.00433 -0.00392 1.89937 A45 1.88044 -0.00039 0.00000 0.00835 0.00853 1.88897 A46 1.89616 -0.00081 0.00000 0.00252 0.00245 1.89860 A47 1.89992 -0.00164 0.00000 -0.02125 -0.02110 1.87882 A48 1.84959 0.00400 0.00000 0.01578 0.01498 1.86457 A49 1.87287 -0.00002 0.00000 0.01120 0.00970 1.88257 A50 1.86654 -0.00063 0.00000 0.00588 0.00317 1.86971 D1 -2.97826 -0.00236 0.00000 -0.08966 -0.09043 -3.06870 D2 0.68634 -0.00131 0.00000 -0.02393 -0.02507 0.66127 D3 -1.20578 -0.00227 0.00000 -0.06985 -0.06981 -1.27559 D4 -0.04663 -0.00043 0.00000 -0.04185 -0.04187 -0.08850 D5 -2.66521 0.00063 0.00000 0.02387 0.02349 -2.64172 D6 1.72586 -0.00033 0.00000 -0.02205 -0.02125 1.70461 D7 -0.00691 0.00006 0.00000 0.04080 0.04098 0.03407 D8 2.95786 0.00111 0.00000 0.06306 0.06417 3.02204 D9 -2.94038 -0.00156 0.00000 -0.00791 -0.00817 -2.94855 D10 0.02440 -0.00051 0.00000 0.01435 0.01502 0.03942 D11 -2.99505 -0.00106 0.00000 -0.09752 -0.09645 -3.09150 D12 1.27064 -0.00058 0.00000 -0.10737 -0.10666 1.16398 D13 -0.80782 -0.00068 0.00000 -0.08654 -0.08601 -0.89384 D14 0.64529 0.00033 0.00000 -0.04213 -0.04233 0.60295 D15 -1.37221 0.00082 0.00000 -0.05198 -0.05254 -1.42475 D16 2.83251 0.00072 0.00000 -0.03115 -0.03189 2.80062 D17 -1.14440 0.00103 0.00000 -0.06545 -0.06537 -1.20977 D18 3.12130 0.00151 0.00000 -0.07530 -0.07558 3.04572 D19 1.04283 0.00141 0.00000 -0.05447 -0.05493 0.98790 D20 0.95445 0.00209 0.00000 -0.01800 -0.01746 0.93700 D21 -1.37582 0.00112 0.00000 -0.00291 -0.00255 -1.37837 D22 2.98351 0.00050 0.00000 -0.01673 -0.01788 2.96563 D23 3.08148 0.00111 0.00000 -0.00484 -0.00441 3.07707 D24 0.75120 0.00013 0.00000 0.01025 0.01049 0.76169 D25 -1.17265 -0.00049 0.00000 -0.00357 -0.00483 -1.17748 D26 -1.14358 0.00099 0.00000 -0.01045 -0.00981 -1.15339 D27 2.80933 0.00001 0.00000 0.00464 0.00509 2.81442 D28 0.88548 -0.00060 0.00000 -0.00918 -0.01024 0.87524 D29 2.90123 0.00016 0.00000 -0.01620 -0.01433 2.88690 D30 -0.06097 -0.00075 0.00000 -0.03824 -0.03743 -0.09840 D31 -0.53464 0.00048 0.00000 0.03642 0.03735 -0.49729 D32 2.78635 -0.00043 0.00000 0.01438 0.01425 2.80059 D33 1.11599 0.00210 0.00000 -0.05082 -0.04870 1.06728 D34 -1.84621 0.00119 0.00000 -0.07286 -0.07180 -1.91802 D35 0.35867 -0.00154 0.00000 -0.14281 -0.14088 0.21779 D36 2.52924 -0.00151 0.00000 -0.17607 -0.17499 2.35425 D37 -1.75886 -0.00123 0.00000 -0.17769 -0.17650 -1.93535 D38 -3.05890 -0.00076 0.00000 -0.09597 -0.09454 3.12975 D39 -0.88833 -0.00073 0.00000 -0.12923 -0.12864 -1.01697 D40 1.10676 -0.00045 0.00000 -0.13085 -0.13015 0.97661 D41 -1.29879 0.00075 0.00000 -0.04536 -0.04475 -1.34353 D42 0.87179 0.00079 0.00000 -0.07861 -0.07885 0.79293 D43 2.86688 0.00107 0.00000 -0.08024 -0.08036 2.78652 D44 -1.08594 0.00294 0.00000 -0.00029 -0.00156 -1.08750 D45 1.23652 0.00355 0.00000 0.00422 0.00309 1.23961 D46 -3.10195 0.00411 0.00000 0.01659 0.01702 -3.08493 D47 3.06889 0.00015 0.00000 -0.00467 -0.00504 3.06385 D48 -0.89183 0.00076 0.00000 -0.00016 -0.00039 -0.89222 D49 1.05288 0.00132 0.00000 0.01221 0.01354 1.06643 D50 1.06556 -0.00147 0.00000 -0.03314 -0.03310 1.03245 D51 -2.89517 -0.00087 0.00000 -0.02863 -0.02845 -2.92362 D52 -0.95045 -0.00030 0.00000 -0.01626 -0.01452 -0.96497 D53 0.29007 -0.00149 0.00000 0.13900 0.14010 0.43017 D54 -1.86301 -0.00122 0.00000 0.17382 0.17485 -1.68816 D55 2.40301 -0.00132 0.00000 0.18041 0.18127 2.58428 D56 2.47787 -0.00062 0.00000 0.15756 0.15769 2.63556 D57 0.32479 -0.00035 0.00000 0.19239 0.19245 0.51723 D58 -1.69237 -0.00046 0.00000 0.19898 0.19886 -1.49351 D59 -1.76730 -0.00129 0.00000 0.16794 0.16849 -1.59881 D60 2.36280 -0.00103 0.00000 0.20276 0.20325 2.56605 D61 0.34564 -0.00113 0.00000 0.20935 0.20967 0.55530 D62 0.06664 0.00244 0.00000 0.04781 0.04766 0.11429 D63 -1.53889 0.00178 0.00000 0.04299 0.04298 -1.49591 D64 2.00073 0.00175 0.00000 -0.02173 -0.02140 1.97934 D65 2.01099 0.00009 0.00000 0.02850 0.02830 2.03929 D66 0.40547 -0.00056 0.00000 0.02368 0.02362 0.42909 D67 -2.33809 -0.00060 0.00000 -0.04104 -0.04076 -2.37885 D68 -1.90491 0.00022 0.00000 -0.00253 -0.00286 -1.90777 D69 2.77275 -0.00043 0.00000 -0.00735 -0.00754 2.76521 D70 0.02919 -0.00047 0.00000 -0.07207 -0.07192 -0.04273 D71 -1.98980 0.00142 0.00000 0.02341 0.02441 -1.96539 D72 0.07940 -0.00058 0.00000 0.00784 0.00762 0.08702 D73 2.60652 0.00071 0.00000 -0.01938 -0.01935 2.58717 D74 1.80784 0.00017 0.00000 0.10426 0.10424 1.91208 D75 -0.12481 0.00139 0.00000 0.10677 0.10644 -0.01837 D76 -2.95758 0.00128 0.00000 0.05712 0.05673 -2.90085 D77 -2.17144 -0.00031 0.00000 0.03804 0.03805 -2.13339 D78 1.88757 0.00070 0.00000 0.03862 0.03841 1.92598 D79 -0.15153 0.00092 0.00000 0.05387 0.05396 -0.09757 D80 2.20377 -0.00035 0.00000 -0.08936 -0.08972 2.11405 D81 -1.86817 -0.00153 0.00000 -0.09706 -0.09721 -1.96537 D82 0.16840 -0.00118 0.00000 -0.09628 -0.09706 0.07134 Item Value Threshold Converged? Maximum Force 0.022170 0.000450 NO RMS Force 0.003152 0.000300 NO Maximum Displacement 0.285678 0.001800 NO RMS Displacement 0.063465 0.001200 NO Predicted change in Energy=-4.149973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.716045 0.044505 0.037540 2 6 0 -0.769470 -0.601247 0.789179 3 6 0 -0.874691 2.132755 0.946473 4 6 0 -1.785254 1.453262 0.133925 5 1 0 -2.291419 -0.476936 -0.718414 6 1 0 -0.626502 -1.681888 0.702467 7 1 0 -0.740347 3.207497 0.870169 8 1 0 -2.449102 1.996958 -0.533831 9 6 0 -0.528681 -0.034540 2.180347 10 1 0 0.278090 -0.568389 2.709241 11 1 0 -1.470003 -0.220781 2.746309 12 6 0 -0.268806 1.483759 2.157682 13 1 0 0.824132 1.694602 2.169062 14 1 0 -0.652074 1.955227 3.083329 15 6 0 0.836275 -0.096063 -0.231215 16 6 0 0.886492 1.311774 -0.370092 17 6 0 2.642116 0.706938 0.983645 18 1 0 0.649732 -0.840236 -0.992446 19 1 0 0.466127 2.003592 -1.063921 20 1 0 3.679591 0.675361 0.629085 21 1 0 2.504115 0.816352 2.069982 22 8 0 1.963761 -0.490926 0.547075 23 8 0 1.972584 1.831351 0.337020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370386 0.000000 3 C 2.427926 2.740544 0.000000 4 C 1.413745 2.383732 1.396807 0.000000 5 H 1.083707 2.145837 3.404329 2.169873 0.000000 6 H 2.147012 1.093501 3.830488 3.390443 2.498551 7 H 3.413177 3.809716 1.085790 2.170536 4.301682 8 H 2.162385 3.364845 2.165297 1.087289 2.485777 9 C 2.451062 1.521343 2.517804 2.824956 3.421370 10 H 3.389720 2.187488 3.425264 3.869976 4.284806 11 H 2.732827 2.113258 3.022075 3.118710 3.569964 12 C 2.942951 2.543761 1.501772 2.529059 4.025819 13 H 3.703877 3.116820 2.138388 3.317970 4.770718 14 H 3.749630 3.436927 2.155743 3.199226 4.801678 15 C 2.570277 1.968459 3.046635 3.066945 3.188244 16 C 2.923239 2.783122 2.347151 2.722550 3.663322 17 C 4.508603 3.658973 3.795032 4.569533 5.351479 18 H 2.727734 2.290292 3.862894 3.529589 2.976147 19 H 3.132589 3.427224 2.419951 2.608911 3.725112 20 H 5.464503 4.631362 4.792309 5.542098 6.228684 21 H 4.747243 3.790304 3.796250 4.748963 5.696042 22 O 3.753303 2.746150 3.885876 4.243309 4.439394 23 O 4.109560 3.693351 2.927328 3.782267 4.962243 6 7 8 9 10 6 H 0.000000 7 H 4.893584 0.000000 8 H 4.287681 2.521203 0.000000 9 C 2.215277 3.503166 3.896378 0.000000 10 H 2.466842 4.321656 4.953392 1.102543 0.000000 11 H 2.650211 3.975599 4.078764 1.114041 1.782704 12 C 3.502416 2.202569 3.501615 1.540546 2.194225 13 H 3.956757 2.534476 4.255715 2.195487 2.389787 14 H 4.347155 2.544415 4.039170 2.188556 2.715471 15 C 2.350812 3.822603 3.907175 2.771736 3.030007 16 C 3.521582 2.789017 3.409175 3.212477 3.658887 17 C 4.058253 4.207936 5.466936 3.469270 3.192609 18 H 2.282517 4.667525 4.226437 3.479140 3.730215 19 H 4.230452 2.577920 2.963039 3.958396 4.570251 20 H 4.909628 5.099578 6.376510 4.540917 4.176622 21 H 4.232265 4.205194 5.719093 3.151832 2.698397 22 O 2.855171 4.592921 5.179892 3.014652 2.742708 23 O 4.385390 3.088368 4.509669 3.624324 3.775909 11 12 13 14 15 11 H 0.000000 12 C 2.166752 0.000000 13 H 3.043840 1.113147 0.000000 14 H 2.348957 1.107248 1.755845 0.000000 15 C 3.768305 3.069833 2.994656 4.172431 0.000000 16 C 4.196873 2.784589 2.568609 3.835014 1.415561 17 C 4.569154 3.233462 2.384483 4.101046 2.319862 18 H 4.342268 4.020942 4.055977 5.110895 1.080770 19 H 4.818120 3.345008 3.267387 4.295625 2.288877 20 H 5.639506 4.310448 3.400593 5.140496 3.069147 21 H 4.162532 2.853456 1.898284 3.505058 2.984912 22 O 4.086605 3.387889 2.950615 4.388489 1.425790 23 O 4.676251 2.908514 2.166568 3.800840 2.308466 16 17 18 19 20 16 C 0.000000 17 C 2.297966 0.000000 18 H 2.252670 3.204415 0.000000 19 H 1.066169 3.257110 2.850645 0.000000 20 H 3.033938 1.096844 3.755855 3.867405 0.000000 21 H 2.969193 1.100519 3.944805 3.922280 1.864888 22 O 2.291600 1.444173 2.053976 3.325783 2.076301 23 O 1.396268 1.459693 3.264168 2.064392 2.082184 21 22 23 21 H 0.000000 22 O 2.078510 0.000000 23 O 2.077475 2.331774 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.929325 0.787102 -0.704628 2 6 0 0.998548 1.331590 0.141036 3 6 0 1.202067 -1.400131 0.058217 4 6 0 2.049887 -0.621214 -0.732705 5 1 0 2.450470 1.391400 -1.437876 6 1 0 0.815732 2.409624 0.153856 7 1 0 1.100099 -2.468880 -0.104011 8 1 0 2.699001 -1.081664 -1.473539 9 6 0 0.843101 0.641171 1.487751 10 1 0 0.045038 1.098191 2.095888 11 1 0 1.803520 0.813980 2.025169 12 6 0 0.633125 -0.878441 1.346419 13 1 0 -0.450414 -1.130011 1.388271 14 1 0 1.075405 -1.411601 2.210205 15 6 0 -0.636142 0.854742 -0.846504 16 6 0 -0.646009 -0.537288 -1.103349 17 6 0 -2.354515 -0.114351 0.374075 18 1 0 -0.510838 1.666803 -1.548586 19 1 0 -0.236278 -1.152095 -1.872017 20 1 0 -3.408135 -0.091650 0.070043 21 1 0 -2.161508 -0.309655 1.439789 22 8 0 -1.737909 1.140431 0.012198 23 8 0 -1.679394 -1.154620 -0.395831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8987988 1.0981660 1.0222133 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5054030200 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996567 -0.082522 -0.002194 -0.006245 Ang= -9.50 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) = 0.407814487687E-03 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022657087 0.018054958 -0.016481348 2 6 0.020580450 -0.013450227 0.019654658 3 6 -0.010558263 -0.012011351 -0.009241031 4 6 0.007623718 0.006907822 0.006575681 5 1 -0.001243021 0.000598317 -0.001023716 6 1 -0.000337158 -0.001090908 0.001913779 7 1 -0.000739683 -0.000743768 -0.000277990 8 1 0.001113660 0.000471592 0.000309192 9 6 -0.000197743 0.000932797 0.000470091 10 1 0.000913381 0.000311387 -0.001454543 11 1 0.001903379 -0.001087580 0.002270848 12 6 0.000050765 -0.000584185 -0.000547924 13 1 -0.001183703 0.000942760 0.003561895 14 1 -0.002170711 -0.000464417 -0.000791886 15 6 0.003697451 0.013042178 -0.002100539 16 6 0.001029178 -0.008492561 0.001125407 17 6 0.001224766 -0.000544622 0.001001524 18 1 0.000396450 0.000298940 -0.000556521 19 1 0.000802689 0.000366504 -0.001035214 20 1 0.000021158 -0.000143497 -0.000472755 21 1 0.000563097 -0.000265974 0.000090474 22 8 -0.001127135 -0.001108905 -0.000188622 23 8 0.000294363 -0.001939259 -0.002801460 ------------------------------------------------------------------- Cartesian Forces: Max 0.022657087 RMS 0.006505997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029533427 RMS 0.003098990 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07997 -0.00455 0.00238 0.00309 0.00403 Eigenvalues --- 0.01005 0.01410 0.01476 0.01670 0.02141 Eigenvalues --- 0.02179 0.02651 0.02833 0.02966 0.03070 Eigenvalues --- 0.03083 0.03154 0.03358 0.03667 0.03796 Eigenvalues --- 0.04087 0.04629 0.04892 0.05749 0.05957 Eigenvalues --- 0.06083 0.06395 0.06464 0.06668 0.07173 Eigenvalues --- 0.08262 0.08703 0.09052 0.09362 0.09445 Eigenvalues --- 0.09534 0.09703 0.11715 0.13609 0.19103 Eigenvalues --- 0.22220 0.23229 0.23615 0.24025 0.25138 Eigenvalues --- 0.25319 0.25828 0.25839 0.25860 0.26192 Eigenvalues --- 0.26470 0.26973 0.28161 0.28381 0.30410 Eigenvalues --- 0.30955 0.31785 0.33083 0.34192 0.37973 Eigenvalues --- 0.44627 0.49387 0.65444 Eigenvectors required to have negative eigenvalues: R6 R10 D73 D67 D69 1 -0.61674 -0.51989 -0.15194 0.14429 -0.13404 D32 D5 D31 D35 R7 1 -0.13002 0.12640 -0.12619 0.11316 0.11008 RFO step: Lambda0=1.085434770D-04 Lambda=-6.64652560D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.05824656 RMS(Int)= 0.00170351 Iteration 2 RMS(Cart)= 0.00194664 RMS(Int)= 0.00056999 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00056999 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58966 0.02953 0.00000 0.09375 0.09378 2.68344 R2 2.67159 -0.00536 0.00000 -0.00851 -0.00869 2.66290 R3 2.04791 0.00109 0.00000 -0.00535 -0.00535 2.04256 R4 2.06642 0.00088 0.00000 0.00075 0.00075 2.06716 R5 2.87492 -0.00098 0.00000 0.00117 0.00150 2.87642 R6 3.71985 0.00342 0.00000 -0.13729 -0.13710 3.58275 R7 2.63958 -0.01305 0.00000 -0.02419 -0.02439 2.61520 R8 2.05185 -0.00081 0.00000 0.00102 0.00102 2.05286 R9 2.83794 0.00280 0.00000 -0.00543 -0.00543 2.83251 R10 4.43547 0.00541 0.00000 0.19718 0.19693 4.63240 R11 2.05468 -0.00063 0.00000 0.00193 0.00193 2.05661 R12 2.08350 -0.00018 0.00000 -0.00174 -0.00174 2.08176 R13 2.10523 -0.00027 0.00000 -0.00024 -0.00024 2.10500 R14 2.91121 -0.00200 0.00000 -0.00942 -0.00920 2.90201 R15 2.10354 -0.00095 0.00000 -0.00042 -0.00042 2.10313 R16 2.09240 -0.00011 0.00000 -0.00075 -0.00075 2.09165 R17 2.67502 -0.00775 0.00000 -0.01418 -0.01425 2.66077 R18 2.04236 0.00012 0.00000 0.00807 0.00807 2.05043 R19 2.69435 0.00005 0.00000 0.01058 0.01089 2.70524 R20 2.01477 0.00060 0.00000 -0.00075 -0.00075 2.01402 R21 2.63856 0.00010 0.00000 -0.00984 -0.01013 2.62843 R22 2.07273 0.00018 0.00000 0.00172 0.00172 2.07446 R23 2.07968 -0.00001 0.00000 -0.00183 -0.00183 2.07785 R24 2.72909 -0.00169 0.00000 -0.00544 -0.00526 2.72383 R25 2.75842 0.00017 0.00000 0.00545 0.00524 2.76366 A1 2.05553 -0.00507 0.00000 -0.02006 -0.01993 2.03560 A2 2.12070 0.00378 0.00000 0.00265 0.00260 2.12330 A3 2.09559 0.00113 0.00000 0.01633 0.01621 2.11180 A4 2.10888 0.00160 0.00000 -0.01151 -0.01275 2.09613 A5 2.02122 -0.00106 0.00000 -0.02497 -0.02650 1.99473 A6 1.72967 -0.00253 0.00000 0.01355 0.01419 1.74386 A7 2.00418 -0.00058 0.00000 -0.01232 -0.01395 1.99023 A8 1.67686 0.00033 0.00000 0.01555 0.01586 1.69271 A9 1.82276 0.00250 0.00000 0.05861 0.05872 1.88148 A10 2.11916 -0.00377 0.00000 -0.00982 -0.01000 2.10916 A11 2.11992 0.00456 0.00000 0.02987 0.02938 2.14930 A12 1.56349 0.00268 0.00000 -0.00514 -0.00437 1.55912 A13 2.02030 -0.00112 0.00000 -0.01438 -0.01404 2.00625 A14 1.78642 -0.00033 0.00000 0.01543 0.01553 1.80195 A15 1.56931 -0.00042 0.00000 -0.03120 -0.03157 1.53774 A16 2.08575 0.00236 0.00000 0.00082 0.00058 2.08633 A17 2.07865 -0.00027 0.00000 0.00743 0.00733 2.08598 A18 2.10833 -0.00204 0.00000 -0.00378 -0.00392 2.10441 A19 1.95423 0.00082 0.00000 0.00905 0.00920 1.96343 A20 1.84268 0.00143 0.00000 0.00051 0.00070 1.84338 A21 1.96099 -0.00311 0.00000 -0.01008 -0.01060 1.95039 A22 1.86883 -0.00089 0.00000 -0.00553 -0.00562 1.86322 A23 1.93995 0.00159 0.00000 0.00329 0.00347 1.94342 A24 1.89101 0.00022 0.00000 0.00258 0.00272 1.89373 A25 1.94950 0.00203 0.00000 -0.00764 -0.00817 1.94134 A26 1.89918 0.00028 0.00000 0.00305 0.00324 1.90242 A27 1.92899 -0.00110 0.00000 0.00896 0.00907 1.93806 A28 1.93067 -0.00106 0.00000 -0.00230 -0.00240 1.92827 A29 1.92726 -0.00025 0.00000 0.00707 0.00750 1.93476 A30 1.82416 -0.00006 0.00000 -0.00913 -0.00921 1.81495 A31 1.91244 0.00109 0.00000 0.04790 0.04729 1.95973 A32 1.61842 0.00056 0.00000 0.03725 0.03795 1.65637 A33 1.86610 -0.00206 0.00000 -0.01760 -0.01706 1.84904 A34 2.24186 -0.00090 0.00000 -0.03007 -0.03166 2.21020 A35 1.87647 0.00207 0.00000 0.00263 0.00165 1.87811 A36 1.90739 -0.00136 0.00000 -0.03061 -0.03129 1.87610 A37 1.84027 -0.00062 0.00000 -0.05371 -0.05436 1.78590 A38 1.41235 -0.00090 0.00000 -0.03155 -0.03086 1.38150 A39 1.74105 0.00327 0.00000 0.03793 0.03834 1.77939 A40 2.33949 0.00117 0.00000 0.00997 0.00792 2.34742 A41 1.92623 -0.00136 0.00000 -0.00118 -0.00157 1.92466 A42 1.97664 -0.00011 0.00000 0.01025 0.01043 1.98708 A43 2.02702 -0.00009 0.00000 0.00133 0.00131 2.02833 A44 1.89937 0.00021 0.00000 -0.00075 -0.00044 1.89893 A45 1.88897 0.00063 0.00000 -0.00189 -0.00173 1.88724 A46 1.89860 0.00078 0.00000 0.00626 0.00641 1.90501 A47 1.87882 0.00102 0.00000 -0.00114 -0.00083 1.87800 A48 1.86457 -0.00282 0.00000 -0.00443 -0.00548 1.85909 A49 1.88257 0.00027 0.00000 0.00026 -0.00035 1.88222 A50 1.86971 0.00186 0.00000 0.00866 0.00665 1.87636 D1 -3.06870 0.00111 0.00000 -0.04215 -0.04192 -3.11062 D2 0.66127 0.00141 0.00000 0.04919 0.04898 0.71025 D3 -1.27559 0.00035 0.00000 -0.01812 -0.01771 -1.29330 D4 -0.08850 0.00001 0.00000 -0.04832 -0.04811 -0.13661 D5 -2.64172 0.00031 0.00000 0.04302 0.04279 -2.59893 D6 1.70461 -0.00075 0.00000 -0.02429 -0.02390 1.68071 D7 0.03407 -0.00107 0.00000 -0.04643 -0.04637 -0.01230 D8 3.02204 -0.00089 0.00000 -0.01412 -0.01401 3.00803 D9 -2.94855 -0.00026 0.00000 -0.03910 -0.03894 -2.98749 D10 0.03942 -0.00008 0.00000 -0.00679 -0.00659 0.03284 D11 -3.09150 0.00177 0.00000 -0.05983 -0.05936 3.13232 D12 1.16398 0.00157 0.00000 -0.05815 -0.05777 1.10622 D13 -0.89384 0.00209 0.00000 -0.05619 -0.05584 -0.94968 D14 0.60295 0.00129 0.00000 0.02537 0.02517 0.62812 D15 -1.42475 0.00109 0.00000 0.02705 0.02676 -1.39798 D16 2.80062 0.00161 0.00000 0.02900 0.02869 2.82931 D17 -1.20977 -0.00022 0.00000 -0.01973 -0.01985 -1.22962 D18 3.04572 -0.00042 0.00000 -0.01805 -0.01826 3.02746 D19 0.98790 0.00010 0.00000 -0.01609 -0.01633 0.97157 D20 0.93700 -0.00103 0.00000 0.04996 0.05164 0.98863 D21 -1.37837 -0.00073 0.00000 0.04554 0.04516 -1.33321 D22 2.96563 0.00086 0.00000 0.06809 0.06848 3.03411 D23 3.07707 0.00014 0.00000 0.04513 0.04608 3.12314 D24 0.76169 0.00044 0.00000 0.04071 0.03960 0.80130 D25 -1.17748 0.00202 0.00000 0.06326 0.06292 -1.11456 D26 -1.15339 0.00027 0.00000 0.05234 0.05373 -1.09966 D27 2.81442 0.00057 0.00000 0.04792 0.04726 2.86168 D28 0.87524 0.00216 0.00000 0.07047 0.07058 0.94582 D29 2.88690 0.00119 0.00000 0.01186 0.01187 2.89877 D30 -0.09840 0.00084 0.00000 -0.02203 -0.02185 -0.12025 D31 -0.49729 -0.00065 0.00000 0.03837 0.03869 -0.45861 D32 2.80059 -0.00100 0.00000 0.00448 0.00497 2.80556 D33 1.06728 0.00044 0.00000 -0.00169 -0.00222 1.06507 D34 -1.91802 0.00009 0.00000 -0.03558 -0.03594 -1.95395 D35 0.21779 0.00279 0.00000 -0.04045 -0.04038 0.17741 D36 2.35425 0.00297 0.00000 -0.04626 -0.04652 2.30774 D37 -1.93535 0.00247 0.00000 -0.05062 -0.05078 -1.98614 D38 3.12975 0.00064 0.00000 -0.01519 -0.01491 3.11483 D39 -1.01697 0.00082 0.00000 -0.02100 -0.02105 -1.03802 D40 0.97661 0.00032 0.00000 -0.02536 -0.02532 0.95129 D41 -1.34353 -0.00006 0.00000 -0.01511 -0.01430 -1.35783 D42 0.79293 0.00012 0.00000 -0.02092 -0.02044 0.77250 D43 2.78652 -0.00039 0.00000 -0.02528 -0.02470 2.76181 D44 -1.08750 -0.00398 0.00000 0.02574 0.02421 -1.06329 D45 1.23961 -0.00300 0.00000 0.02666 0.02745 1.26706 D46 -3.08493 -0.00356 0.00000 0.02943 0.02970 -3.05523 D47 3.06385 -0.00072 0.00000 0.03518 0.03367 3.09753 D48 -0.89222 0.00025 0.00000 0.03611 0.03690 -0.85532 D49 1.06643 -0.00030 0.00000 0.03888 0.03915 1.10558 D50 1.03245 0.00057 0.00000 0.05593 0.05443 1.08688 D51 -2.92362 0.00155 0.00000 0.05686 0.05766 -2.86596 D52 -0.96497 0.00099 0.00000 0.05963 0.05991 -0.90507 D53 0.43017 -0.00051 0.00000 0.05888 0.05890 0.48906 D54 -1.68816 -0.00151 0.00000 0.06181 0.06196 -1.62620 D55 2.58428 -0.00066 0.00000 0.07012 0.07019 2.65448 D56 2.63556 -0.00058 0.00000 0.06569 0.06560 2.70116 D57 0.51723 -0.00158 0.00000 0.06862 0.06866 0.58589 D58 -1.49351 -0.00074 0.00000 0.07693 0.07689 -1.41661 D59 -1.59881 -0.00061 0.00000 0.06242 0.06241 -1.53640 D60 2.56605 -0.00161 0.00000 0.06535 0.06548 2.63152 D61 0.55530 -0.00077 0.00000 0.07366 0.07371 0.62902 D62 0.11429 -0.00301 0.00000 -0.06086 -0.06036 0.05394 D63 -1.49591 -0.00148 0.00000 0.03358 0.03443 -1.46148 D64 1.97934 -0.00012 0.00000 -0.04344 -0.04289 1.93644 D65 2.03929 -0.00174 0.00000 0.01952 0.01872 2.05801 D66 0.42909 -0.00021 0.00000 0.11396 0.11350 0.54259 D67 -2.37885 0.00115 0.00000 0.03694 0.03618 -2.34267 D68 -1.90777 -0.00228 0.00000 -0.06653 -0.06634 -1.97411 D69 2.76521 -0.00075 0.00000 0.02791 0.02844 2.79365 D70 -0.04273 0.00061 0.00000 -0.04911 -0.04888 -0.09161 D71 -1.96539 -0.00157 0.00000 -0.05994 -0.05933 -2.02472 D72 0.08702 -0.00031 0.00000 -0.01185 -0.01224 0.07478 D73 2.58717 -0.00088 0.00000 -0.08342 -0.08376 2.50341 D74 1.91208 -0.00018 0.00000 0.04660 0.04587 1.95795 D75 -0.01837 -0.00056 0.00000 0.08936 0.08951 0.07113 D76 -2.90085 0.00017 0.00000 0.02907 0.02943 -2.87142 D77 -2.13339 0.00095 0.00000 0.07063 0.07068 -2.06272 D78 1.92598 0.00038 0.00000 0.06514 0.06487 1.99085 D79 -0.09757 0.00028 0.00000 0.06566 0.06552 -0.03204 D80 2.11405 -0.00070 0.00000 -0.09826 -0.09851 2.01554 D81 -1.96537 0.00024 0.00000 -0.09856 -0.09853 -2.06390 D82 0.07134 0.00022 0.00000 -0.09410 -0.09428 -0.02294 Item Value Threshold Converged? Maximum Force 0.029533 0.000450 NO RMS Force 0.003099 0.000300 NO Maximum Displacement 0.299180 0.001800 NO RMS Displacement 0.058399 0.001200 NO Predicted change in Energy=-3.709584D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.716652 0.045641 0.016626 2 6 0 -0.702333 -0.577448 0.790805 3 6 0 -0.962356 2.133412 0.963169 4 6 0 -1.820293 1.447034 0.121733 5 1 0 -2.273442 -0.499059 -0.732761 6 1 0 -0.552617 -1.659350 0.730123 7 1 0 -0.865286 3.213504 0.899227 8 1 0 -2.494028 1.986121 -0.541509 9 6 0 -0.546667 -0.007845 2.193738 10 1 0 0.240753 -0.518181 2.770886 11 1 0 -1.510718 -0.217136 2.711050 12 6 0 -0.326347 1.511755 2.169706 13 1 0 0.761307 1.747577 2.168018 14 1 0 -0.699956 1.978834 3.101035 15 6 0 0.827224 -0.076455 -0.211164 16 6 0 0.936578 1.319778 -0.356382 17 6 0 2.706759 0.640626 0.948417 18 1 0 0.659740 -0.798667 -1.003423 19 1 0 0.519198 2.036083 -1.026135 20 1 0 3.710215 0.584909 0.506783 21 1 0 2.662434 0.737766 2.042770 22 8 0 1.956987 -0.522866 0.546264 23 8 0 2.020119 1.796894 0.373634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420013 0.000000 3 C 2.413233 2.728752 0.000000 4 C 1.409146 2.407492 1.383902 0.000000 5 H 1.080877 2.189928 3.394853 2.173196 0.000000 6 H 2.184273 1.093896 3.821943 3.409804 2.539202 7 H 3.396935 3.796002 1.086329 2.153359 4.292949 8 H 2.163629 3.399576 2.152154 1.088313 2.502269 9 C 2.472153 1.522137 2.504412 2.834078 3.433284 10 H 3.425679 2.194001 3.427281 3.889471 4.312434 11 H 2.715029 2.114391 2.980078 3.093519 3.538511 12 C 2.952659 2.531304 1.498899 2.535795 4.032229 13 H 3.696668 3.073223 2.138117 3.307909 4.761470 14 H 3.779482 3.445540 2.159449 3.227105 4.828437 15 C 2.556971 1.895912 3.076551 3.072651 3.172505 16 C 2.966848 2.757088 2.451360 2.800915 3.708647 17 C 4.559474 3.623597 3.961192 4.672034 5.378443 18 H 2.720402 2.263500 3.885327 3.529831 2.960841 19 H 3.169895 3.409392 2.482298 2.671666 3.783100 20 H 5.475577 4.571905 4.943589 5.610529 6.206094 21 H 4.874493 3.823461 4.031435 4.928314 5.796221 22 O 3.754908 2.671097 3.968903 4.281189 4.419616 23 O 4.142197 3.636382 3.058751 3.864534 4.993012 6 7 8 9 10 6 H 0.000000 7 H 4.885803 0.000000 8 H 4.321526 2.496996 0.000000 9 C 2.206734 3.486312 3.905085 0.000000 10 H 2.469093 4.318785 4.972174 1.101622 0.000000 11 H 2.630972 3.933011 4.049738 1.113916 1.778162 12 C 3.489915 2.191010 3.503506 1.535677 2.191725 13 H 3.924423 2.530727 4.242127 2.189284 2.401683 14 H 4.345034 2.529763 4.060403 2.189424 2.688683 15 C 2.301204 3.862821 3.923526 2.770530 3.071105 16 C 3.503341 2.899908 3.499620 3.235076 3.693517 17 C 3.995131 4.402458 5.574803 3.543462 3.278019 18 H 2.283804 4.695029 4.232570 3.507514 3.807838 19 H 4.229592 2.647666 3.052357 3.959961 4.584666 20 H 4.822687 5.291383 6.446312 4.617165 4.287206 21 H 4.219687 4.458898 5.901354 3.298038 2.823489 22 O 2.761070 4.695772 5.223964 3.041003 2.809701 23 O 4.323387 3.257084 4.609860 3.627431 3.777900 11 12 13 14 15 11 H 0.000000 12 C 2.164452 0.000000 13 H 3.052389 1.112926 0.000000 14 H 2.373122 1.106851 1.749082 0.000000 15 C 3.745009 3.085721 2.998657 4.186544 0.000000 16 C 4.214321 2.830716 2.566384 3.881537 1.408018 17 C 4.650779 3.383806 2.549030 4.246207 2.321957 18 H 4.341241 4.047117 4.068379 5.139052 1.085042 19 H 4.812910 3.347128 3.216281 4.303852 2.285142 20 H 5.723653 4.462979 3.578764 5.303091 3.043762 21 H 4.332855 3.089980 2.156314 3.737089 3.018471 22 O 4.099359 3.462493 3.035564 4.454739 1.431553 23 O 4.688991 2.968683 2.192454 3.856245 2.296611 16 17 18 19 20 16 C 0.000000 17 C 2.301584 0.000000 18 H 2.232288 3.173567 0.000000 19 H 1.065771 3.260611 2.838322 0.000000 20 H 2.996355 1.097756 3.674289 3.826007 0.000000 21 H 3.012183 1.099549 3.956096 3.961977 1.865601 22 O 2.291581 1.441388 2.039717 3.329849 2.074255 23 O 1.390907 1.462466 3.237877 2.066235 2.084000 21 22 23 21 H 0.000000 22 O 2.079995 0.000000 23 O 2.078541 2.327031 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.898173 0.889007 -0.694642 2 6 0 0.889633 1.324498 0.205153 3 6 0 1.340160 -1.357895 -0.013652 4 6 0 2.101317 -0.502121 -0.790489 5 1 0 2.374034 1.569994 -1.386095 6 1 0 0.664520 2.390533 0.302640 7 1 0 1.312286 -2.423565 -0.222654 8 1 0 2.771207 -0.894911 -1.552977 9 6 0 0.851881 0.560124 1.520906 10 1 0 0.065816 0.927738 2.199532 11 1 0 1.827364 0.768333 2.016779 12 6 0 0.732953 -0.954329 1.295978 13 1 0 -0.334798 -1.267773 1.312219 14 1 0 1.188970 -1.514260 2.134815 15 6 0 -0.656953 0.851797 -0.784346 16 6 0 -0.680448 -0.516121 -1.117158 17 6 0 -2.415778 -0.153192 0.350562 18 1 0 -0.583222 1.685096 -1.475354 19 1 0 -0.254410 -1.102136 -1.898788 20 1 0 -3.444017 -0.112749 -0.031743 21 1 0 -2.303393 -0.394134 1.417485 22 8 0 -1.769590 1.106436 0.079680 23 8 0 -1.686658 -1.166783 -0.410898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9110654 1.0689149 0.9995248 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 382.1351976325 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999522 -0.026198 -0.004699 -0.015710 Ang= -3.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.701727827561E-03 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004396685 0.002847612 0.002985411 2 6 -0.001360017 0.004371014 -0.004986398 3 6 0.002160959 -0.000022036 -0.003376539 4 6 0.000423417 -0.004399531 0.000975943 5 1 0.000086830 -0.000087672 0.000670298 6 1 -0.001871514 -0.000812326 0.000714288 7 1 -0.000379329 0.000140856 -0.000452203 8 1 0.000906775 -0.000138151 -0.000344730 9 6 -0.000763434 0.000006514 -0.000881157 10 1 0.001507140 -0.000029394 -0.001903384 11 1 0.001498568 -0.001008934 0.002515230 12 6 0.001962443 -0.000374476 -0.000730581 13 1 0.000172224 0.000867418 0.001728326 14 1 -0.002831108 -0.000539647 -0.000781612 15 6 -0.003691919 -0.005433476 0.001625875 16 6 -0.002978665 0.003656436 0.003993337 17 6 -0.001289770 0.000834550 0.002260854 18 1 -0.000033576 -0.000047100 -0.002484530 19 1 0.000086268 0.000775817 0.000124651 20 1 0.000074186 0.000059176 -0.000006744 21 1 0.000393808 -0.000466484 -0.000532270 22 8 0.000614253 -0.000852879 0.001234211 23 8 0.000915775 0.000652713 -0.002348273 ------------------------------------------------------------------- Cartesian Forces: Max 0.005433476 RMS 0.001969265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004946170 RMS 0.000921242 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08083 -0.00252 0.00206 0.00292 0.00441 Eigenvalues --- 0.01004 0.01425 0.01478 0.01671 0.02154 Eigenvalues --- 0.02176 0.02635 0.02831 0.02964 0.03056 Eigenvalues --- 0.03088 0.03175 0.03345 0.03652 0.03782 Eigenvalues --- 0.04101 0.04632 0.05021 0.05759 0.05965 Eigenvalues --- 0.06090 0.06399 0.06500 0.06666 0.07165 Eigenvalues --- 0.08320 0.08690 0.09051 0.09373 0.09467 Eigenvalues --- 0.09672 0.09935 0.11646 0.13529 0.19014 Eigenvalues --- 0.22170 0.23213 0.23630 0.23943 0.25137 Eigenvalues --- 0.25344 0.25828 0.25839 0.25856 0.26262 Eigenvalues --- 0.26472 0.26982 0.28109 0.28328 0.30389 Eigenvalues --- 0.30959 0.31728 0.32954 0.34257 0.39388 Eigenvalues --- 0.44707 0.49474 0.65466 Eigenvectors required to have negative eigenvalues: R6 R10 D73 D67 D5 1 0.64399 0.47558 0.16981 -0.14491 -0.13074 D32 D69 D31 R7 A34 1 0.12591 0.12521 0.11512 -0.10984 0.10946 RFO step: Lambda0=1.988477958D-04 Lambda=-3.71845853D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.726 Iteration 1 RMS(Cart)= 0.04986998 RMS(Int)= 0.00175323 Iteration 2 RMS(Cart)= 0.00200554 RMS(Int)= 0.00067781 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00067781 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68344 -0.00495 0.00000 -0.01303 -0.01269 2.67074 R2 2.66290 -0.00328 0.00000 -0.00322 -0.00236 2.66054 R3 2.04256 -0.00047 0.00000 0.00257 0.00257 2.04513 R4 2.06716 0.00051 0.00000 -0.00396 -0.00396 2.06321 R5 2.87642 -0.00060 0.00000 -0.00995 -0.00982 2.86660 R6 3.58275 -0.00360 0.00000 0.14960 0.14951 3.73227 R7 2.61520 -0.00107 0.00000 0.00388 0.00434 2.61953 R8 2.05286 0.00013 0.00000 0.00201 0.00201 2.05488 R9 2.83251 0.00041 0.00000 0.00508 0.00479 2.83730 R10 4.63240 -0.00412 0.00000 -0.19930 -0.19957 4.43283 R11 2.05661 -0.00042 0.00000 -0.00189 -0.00189 2.05472 R12 2.08176 0.00009 0.00000 0.00334 0.00334 2.08511 R13 2.10500 0.00006 0.00000 -0.00181 -0.00181 2.10319 R14 2.90201 -0.00002 0.00000 0.00429 0.00397 2.90598 R15 2.10313 0.00035 0.00000 -0.00313 -0.00313 2.10000 R16 2.09165 0.00007 0.00000 0.00228 0.00228 2.09393 R17 2.66077 0.00260 0.00000 -0.00626 -0.00644 2.65433 R18 2.05043 0.00185 0.00000 -0.00821 -0.00821 2.04222 R19 2.70524 0.00100 0.00000 -0.01225 -0.01201 2.69324 R20 2.01402 0.00041 0.00000 0.00404 0.00404 2.01806 R21 2.62843 -0.00048 0.00000 0.01339 0.01341 2.64184 R22 2.07446 0.00007 0.00000 -0.00053 -0.00053 2.07393 R23 2.07785 -0.00059 0.00000 -0.00002 -0.00002 2.07783 R24 2.72383 0.00125 0.00000 0.00613 0.00588 2.72971 R25 2.76366 0.00109 0.00000 -0.00539 -0.00578 2.75788 A1 2.03560 0.00153 0.00000 0.00613 0.00613 2.04173 A2 2.12330 -0.00108 0.00000 -0.00274 -0.00277 2.12054 A3 2.11180 -0.00040 0.00000 -0.00408 -0.00400 2.10780 A4 2.09613 0.00000 0.00000 0.00817 0.00749 2.10361 A5 1.99473 0.00028 0.00000 0.03462 0.03246 2.02719 A6 1.74386 0.00010 0.00000 -0.02261 -0.02192 1.72193 A7 1.99023 -0.00037 0.00000 0.01088 0.00981 2.00004 A8 1.69271 0.00038 0.00000 -0.00297 -0.00304 1.68968 A9 1.88148 -0.00036 0.00000 -0.05865 -0.05798 1.82350 A10 2.10916 0.00063 0.00000 0.00119 0.00153 2.11069 A11 2.14930 -0.00084 0.00000 -0.00662 -0.00985 2.13945 A12 1.55912 -0.00038 0.00000 0.03679 0.03759 1.59671 A13 2.00625 0.00025 0.00000 -0.00668 -0.00587 2.00038 A14 1.80195 0.00028 0.00000 -0.03860 -0.03872 1.76323 A15 1.53774 -0.00021 0.00000 0.05757 0.05752 1.59525 A16 2.08633 0.00036 0.00000 -0.01187 -0.01185 2.07448 A17 2.08598 -0.00013 0.00000 0.00483 0.00478 2.09076 A18 2.10441 -0.00023 0.00000 0.00480 0.00469 2.10909 A19 1.96343 -0.00044 0.00000 -0.01405 -0.01342 1.95001 A20 1.84338 0.00053 0.00000 0.00804 0.00864 1.85202 A21 1.95039 -0.00012 0.00000 0.01105 0.00890 1.95929 A22 1.86322 -0.00027 0.00000 -0.00175 -0.00203 1.86118 A23 1.94342 0.00072 0.00000 -0.00551 -0.00476 1.93865 A24 1.89373 -0.00045 0.00000 0.00299 0.00339 1.89713 A25 1.94134 -0.00027 0.00000 0.01552 0.01317 1.95451 A26 1.90242 -0.00017 0.00000 0.00397 0.00471 1.90713 A27 1.93806 0.00006 0.00000 -0.01863 -0.01797 1.92009 A28 1.92827 0.00070 0.00000 0.00103 0.00132 1.92959 A29 1.93476 -0.00049 0.00000 -0.01081 -0.00978 1.92498 A30 1.81495 0.00023 0.00000 0.00845 0.00812 1.82307 A31 1.95973 -0.00046 0.00000 -0.01859 -0.01914 1.94059 A32 1.65637 0.00103 0.00000 -0.04989 -0.04867 1.60770 A33 1.84904 -0.00021 0.00000 -0.01753 -0.01712 1.83192 A34 2.21020 -0.00085 0.00000 0.03826 0.03667 2.24687 A35 1.87811 -0.00016 0.00000 0.01076 0.01027 1.88839 A36 1.87610 0.00081 0.00000 0.02208 0.02007 1.89617 A37 1.78590 -0.00003 0.00000 0.02769 0.02701 1.81291 A38 1.38150 0.00007 0.00000 0.05485 0.05560 1.43709 A39 1.77939 0.00012 0.00000 0.00665 0.00705 1.78644 A40 2.34742 -0.00048 0.00000 -0.00751 -0.01057 2.33684 A41 1.92466 0.00047 0.00000 -0.00533 -0.00604 1.91862 A42 1.98708 -0.00004 0.00000 -0.01004 -0.01172 1.97536 A43 2.02833 -0.00019 0.00000 -0.00094 -0.00096 2.02737 A44 1.89893 -0.00055 0.00000 -0.00169 -0.00149 1.89744 A45 1.88724 -0.00050 0.00000 -0.00016 0.00002 1.88726 A46 1.90501 -0.00006 0.00000 -0.00348 -0.00338 1.90163 A47 1.87800 0.00046 0.00000 0.00562 0.00575 1.88375 A48 1.85909 0.00096 0.00000 0.00096 0.00027 1.85936 A49 1.88222 -0.00076 0.00000 -0.00283 -0.00280 1.87943 A50 1.87636 -0.00046 0.00000 0.00057 0.00007 1.87642 D1 -3.11062 -0.00052 0.00000 0.06330 0.06294 -3.04768 D2 0.71025 -0.00025 0.00000 -0.01980 -0.02066 0.68959 D3 -1.29330 0.00000 0.00000 0.04789 0.04756 -1.24574 D4 -0.13661 -0.00024 0.00000 0.05835 0.05835 -0.07826 D5 -2.59893 0.00003 0.00000 -0.02474 -0.02525 -2.62418 D6 1.68071 0.00028 0.00000 0.04295 0.04297 1.72367 D7 -0.01230 -0.00019 0.00000 0.01209 0.01192 -0.00038 D8 3.00803 -0.00013 0.00000 -0.00848 -0.00811 2.99991 D9 -2.98749 -0.00040 0.00000 0.01687 0.01636 -2.97113 D10 0.03284 -0.00034 0.00000 -0.00370 -0.00367 0.02916 D11 3.13232 0.00058 0.00000 0.10324 0.10403 -3.04683 D12 1.10622 0.00082 0.00000 0.10775 0.10826 1.21448 D13 -0.94968 0.00110 0.00000 0.09353 0.09409 -0.85559 D14 0.62812 0.00070 0.00000 0.02712 0.02702 0.65514 D15 -1.39798 0.00094 0.00000 0.03163 0.03125 -1.36674 D16 2.82931 0.00122 0.00000 0.01741 0.01707 2.84638 D17 -1.22962 0.00063 0.00000 0.05840 0.05828 -1.17133 D18 3.02746 0.00086 0.00000 0.06290 0.06251 3.08997 D19 0.97157 0.00115 0.00000 0.04869 0.04834 1.01990 D20 0.98863 -0.00022 0.00000 -0.01051 -0.01023 0.97840 D21 -1.33321 0.00037 0.00000 -0.01481 -0.01498 -1.34819 D22 3.03411 -0.00079 0.00000 -0.01809 -0.01787 3.01625 D23 3.12314 -0.00009 0.00000 -0.00858 -0.00865 3.11449 D24 0.80130 0.00050 0.00000 -0.01287 -0.01340 0.78789 D25 -1.11456 -0.00066 0.00000 -0.01615 -0.01629 -1.13085 D26 -1.09966 -0.00045 0.00000 -0.01611 -0.01603 -1.11569 D27 2.86168 0.00015 0.00000 -0.02040 -0.02079 2.84089 D28 0.94582 -0.00101 0.00000 -0.02368 -0.02367 0.92215 D29 2.89877 0.00039 0.00000 0.00648 0.00735 2.90612 D30 -0.12025 0.00033 0.00000 0.02729 0.02761 -0.09264 D31 -0.45861 0.00067 0.00000 -0.06417 -0.06338 -0.52198 D32 2.80556 0.00061 0.00000 -0.04336 -0.04312 2.76244 D33 1.06507 0.00021 0.00000 0.02899 0.02936 1.09443 D34 -1.95395 0.00014 0.00000 0.04980 0.04962 -1.90433 D35 0.17741 -0.00052 0.00000 0.12827 0.12855 0.30596 D36 2.30774 0.00007 0.00000 0.14232 0.14221 2.44994 D37 -1.98614 0.00027 0.00000 0.14456 0.14478 -1.84136 D38 3.11483 -0.00020 0.00000 0.06233 0.06282 -3.10553 D39 -1.03802 0.00039 0.00000 0.07638 0.07647 -0.96155 D40 0.95129 0.00060 0.00000 0.07862 0.07904 1.03033 D41 -1.35783 0.00003 0.00000 0.04622 0.04658 -1.31125 D42 0.77250 0.00062 0.00000 0.06027 0.06024 0.83273 D43 2.76181 0.00082 0.00000 0.06251 0.06281 2.82462 D44 -1.06329 0.00149 0.00000 -0.00181 -0.00263 -1.06592 D45 1.26706 0.00101 0.00000 -0.00453 -0.00437 1.26269 D46 -3.05523 0.00096 0.00000 -0.00743 -0.00779 -3.06302 D47 3.09753 0.00090 0.00000 -0.00788 -0.00841 3.08911 D48 -0.85532 0.00042 0.00000 -0.01061 -0.01015 -0.86546 D49 1.10558 0.00037 0.00000 -0.01351 -0.01357 1.09201 D50 1.08688 0.00067 0.00000 -0.01222 -0.01219 1.07469 D51 -2.86596 0.00019 0.00000 -0.01494 -0.01392 -2.87989 D52 -0.90507 0.00014 0.00000 -0.01784 -0.01735 -0.92242 D53 0.48906 -0.00084 0.00000 -0.13871 -0.13859 0.35048 D54 -1.62620 -0.00092 0.00000 -0.15486 -0.15452 -1.78072 D55 2.65448 -0.00132 0.00000 -0.15944 -0.15945 2.49502 D56 2.70116 -0.00096 0.00000 -0.15310 -0.15326 2.54790 D57 0.58589 -0.00103 0.00000 -0.16926 -0.16919 0.41670 D58 -1.41661 -0.00144 0.00000 -0.17384 -0.17412 -1.59074 D59 -1.53640 -0.00115 0.00000 -0.15658 -0.15642 -1.69282 D60 2.63152 -0.00122 0.00000 -0.17274 -0.17235 2.45917 D61 0.62902 -0.00163 0.00000 -0.17732 -0.17728 0.45173 D62 0.05394 -0.00035 0.00000 0.00328 0.00337 0.05730 D63 -1.46148 -0.00035 0.00000 -0.09982 -0.09907 -1.56056 D64 1.93644 -0.00007 0.00000 0.02158 0.02160 1.95804 D65 2.05801 0.00002 0.00000 -0.05881 -0.05984 1.99817 D66 0.54259 0.00002 0.00000 -0.16191 -0.16228 0.38031 D67 -2.34267 0.00030 0.00000 -0.04051 -0.04161 -2.38428 D68 -1.97411 0.00026 0.00000 0.02831 0.02842 -1.94570 D69 2.79365 0.00027 0.00000 -0.07479 -0.07402 2.71963 D70 -0.09161 0.00054 0.00000 0.04661 0.04665 -0.04496 D71 -2.02472 0.00063 0.00000 0.01839 0.01871 -2.00601 D72 0.07478 -0.00011 0.00000 -0.00717 -0.00747 0.06731 D73 2.50341 -0.00071 0.00000 0.07236 0.07215 2.57555 D74 1.95795 -0.00067 0.00000 -0.03449 -0.03512 1.92283 D75 0.07113 -0.00085 0.00000 -0.06671 -0.06654 0.00460 D76 -2.87142 -0.00054 0.00000 0.02731 0.02718 -2.84424 D77 -2.06272 -0.00009 0.00000 -0.03102 -0.03091 -2.09363 D78 1.99085 0.00058 0.00000 -0.02620 -0.02631 1.96455 D79 -0.03204 -0.00044 0.00000 -0.03154 -0.03149 -0.06353 D80 2.01554 0.00039 0.00000 0.05815 0.05801 2.07354 D81 -2.06390 0.00013 0.00000 0.06048 0.06053 -2.00337 D82 -0.02294 0.00077 0.00000 0.05970 0.05959 0.03665 Item Value Threshold Converged? Maximum Force 0.004946 0.000450 NO RMS Force 0.000921 0.000300 NO Maximum Displacement 0.205795 0.001800 NO RMS Displacement 0.049695 0.001200 NO Predicted change in Energy=-2.571198D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.746854 0.046962 0.035738 2 6 0 -0.754945 -0.598083 0.808681 3 6 0 -0.894468 2.114516 0.922474 4 6 0 -1.800903 1.451881 0.109558 5 1 0 -2.328330 -0.491483 -0.701280 6 1 0 -0.603568 -1.676372 0.728610 7 1 0 -0.756384 3.190304 0.844764 8 1 0 -2.453919 2.003443 -0.562451 9 6 0 -0.509419 -0.027136 2.192460 10 1 0 0.340650 -0.521175 2.693240 11 1 0 -1.415979 -0.268205 2.791386 12 6 0 -0.325940 1.499468 2.168585 13 1 0 0.750166 1.764489 2.250320 14 1 0 -0.792139 1.956615 3.063835 15 6 0 0.832530 -0.060462 -0.236132 16 6 0 0.912690 1.336814 -0.354992 17 6 0 2.675873 0.662322 0.967251 18 1 0 0.625864 -0.793604 -1.002750 19 1 0 0.532998 2.042839 -1.060536 20 1 0 3.697444 0.608387 0.569839 21 1 0 2.584712 0.754128 2.059151 22 8 0 1.946988 -0.506441 0.532165 23 8 0 2.013551 1.813721 0.362697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413296 0.000000 3 C 2.405752 2.718568 0.000000 4 C 1.407895 2.405234 1.386197 0.000000 5 H 1.082235 2.183320 3.388771 2.170784 0.000000 6 H 2.181067 1.091802 3.806972 3.406288 2.534433 7 H 3.393546 3.788560 1.087395 2.157235 4.291483 8 H 2.164622 3.396241 2.156207 1.087312 2.501940 9 C 2.487606 1.516940 2.519483 2.862498 3.449316 10 H 3.426773 2.181240 3.407051 3.892892 4.318230 11 H 2.793278 2.115870 3.072810 3.209215 3.616760 12 C 2.945812 2.536357 1.501432 2.533253 4.026112 13 H 3.753583 3.150466 2.142548 3.344927 4.824779 14 H 3.705081 3.407872 2.149611 3.162296 4.746489 15 C 2.595896 1.975031 3.009223 3.056412 3.223845 16 C 2.981538 2.806950 2.345754 2.755474 3.737218 17 C 4.561458 3.658453 3.854634 4.626074 5.399750 18 H 2.723014 2.286076 3.804611 3.488356 2.984866 19 H 3.222277 3.482419 2.444407 2.676835 3.839147 20 H 5.499168 4.619133 4.845455 5.581681 6.255830 21 H 4.832882 3.813851 3.904789 4.849885 5.771439 22 O 3.767913 2.717592 3.885310 4.249742 4.449714 23 O 4.167612 3.698685 2.976643 3.839930 5.029706 6 7 8 9 10 6 H 0.000000 7 H 4.870460 0.000000 8 H 4.316442 2.504101 0.000000 9 C 2.207193 3.497027 3.936224 0.000000 10 H 2.466942 4.288989 4.978236 1.103392 0.000000 11 H 2.626402 4.023144 4.181618 1.112958 1.777462 12 C 3.498080 2.190139 3.498692 1.537776 2.191485 13 H 3.998465 2.505639 4.270239 2.190850 2.363925 14 H 4.322896 2.539201 3.989193 2.185061 2.749544 15 C 2.367334 3.776304 3.894475 2.774887 3.005899 16 C 3.542954 2.767788 3.438240 3.220600 3.615394 17 C 4.034993 4.264515 5.518456 3.481749 3.135756 18 H 2.299650 4.603851 4.183587 3.476450 3.716976 19 H 4.280812 2.570866 3.028417 3.994172 4.549945 20 H 4.872786 5.155431 6.408395 4.553514 4.129505 21 H 4.224074 4.309595 5.815615 3.194025 2.657871 22 O 2.812946 4.590410 5.183212 3.003373 2.692728 23 O 4.377665 3.130481 4.566200 3.619691 3.698887 11 12 13 14 15 11 H 0.000000 12 C 2.168117 0.000000 13 H 3.019401 1.111270 0.000000 14 H 2.326634 1.108060 1.754259 0.000000 15 C 3.776879 3.091618 3.085397 4.194989 0.000000 16 C 4.230659 2.815866 2.645178 3.870268 1.404612 17 C 4.575652 3.339895 2.563081 4.254170 2.316994 18 H 4.340580 4.027590 4.140260 5.109946 1.080699 19 H 4.896604 3.385299 3.329625 4.332881 2.278868 20 H 5.643649 4.420140 3.584276 5.309811 3.050358 21 H 4.193669 3.006560 2.103077 3.722699 3.000337 22 O 4.058372 3.444960 3.088942 4.469767 1.425200 23 O 4.689841 2.972070 2.271933 3.897237 2.294770 16 17 18 19 20 16 C 0.000000 17 C 2.304794 0.000000 18 H 2.245115 3.194238 0.000000 19 H 1.067909 3.257247 2.838551 0.000000 20 H 3.023371 1.097476 3.724677 3.837903 0.000000 21 H 2.993871 1.099538 3.950670 3.950032 1.864796 22 O 2.292250 1.444500 2.045433 3.321881 2.075659 23 O 1.398003 1.459409 3.253961 2.066428 2.081162 21 22 23 21 H 0.000000 22 O 2.080243 0.000000 23 O 2.080124 2.327295 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.950575 0.785136 -0.733649 2 6 0 0.970994 1.339553 0.121016 3 6 0 1.235028 -1.365723 0.072231 4 6 0 2.069891 -0.617661 -0.743213 5 1 0 2.470429 1.389981 -1.465187 6 1 0 0.768600 2.412377 0.110197 7 1 0 1.140635 -2.440853 -0.060483 8 1 0 2.712244 -1.100223 -1.475856 9 6 0 0.819970 0.682273 1.479795 10 1 0 -0.024998 1.107717 2.047687 11 1 0 1.743753 0.931959 2.048090 12 6 0 0.702765 -0.847583 1.377040 13 1 0 -0.355257 -1.166635 1.494156 14 1 0 1.232579 -1.331189 2.221563 15 6 0 -0.641371 0.786926 -0.876797 16 6 0 -0.665894 -0.603877 -1.071731 17 6 0 -2.388997 -0.086394 0.368826 18 1 0 -0.505526 1.570102 -1.608979 19 1 0 -0.291146 -1.251401 -1.833773 20 1 0 -3.430466 -0.058336 0.023850 21 1 0 -2.239653 -0.233968 1.448132 22 8 0 -1.734717 1.137335 -0.032402 23 8 0 -1.707653 -1.170513 -0.331411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9010230 1.0788718 1.0093205 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 382.4621380671 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999079 0.041204 0.003189 0.011549 Ang= 4.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.288127387694E-02 A.U. after 16 cycles NFock= 15 Conv=0.71D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005681531 -0.000183370 0.004102731 2 6 -0.003322275 0.005547237 -0.004888048 3 6 0.000903993 0.000019865 -0.002229987 4 6 0.001247553 -0.002907288 0.001524970 5 1 0.000177616 -0.000073337 0.000535864 6 1 -0.001309421 -0.000211026 0.000428469 7 1 -0.000232750 -0.000051143 -0.000804496 8 1 0.000728950 -0.000097717 -0.000281966 9 6 -0.001182929 -0.000194212 -0.001080082 10 1 0.001014663 0.000112583 -0.001443722 11 1 0.001238205 -0.000854157 0.001666095 12 6 0.001385243 -0.000298666 -0.000653054 13 1 0.000161474 0.000577287 0.000936097 14 1 -0.001891689 -0.000360230 -0.000711809 15 6 -0.002432777 -0.003272736 0.000873111 16 6 -0.001960648 0.001064938 0.002933000 17 6 -0.001148317 0.000587515 0.001425550 18 1 -0.000022155 0.000246903 -0.001851450 19 1 0.000313346 0.000523518 0.000379767 20 1 0.000025277 0.000012660 -0.000117365 21 1 0.000386039 -0.000326933 -0.000428890 22 8 0.000403157 -0.000591014 0.000704372 23 8 -0.000164087 0.000729323 -0.001019157 ------------------------------------------------------------------- Cartesian Forces: Max 0.005681531 RMS 0.001689490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007232973 RMS 0.000866441 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07966 -0.00251 0.00074 0.00270 0.00405 Eigenvalues --- 0.00997 0.01414 0.01429 0.01680 0.02171 Eigenvalues --- 0.02210 0.02635 0.02845 0.02970 0.03076 Eigenvalues --- 0.03116 0.03203 0.03381 0.03678 0.03836 Eigenvalues --- 0.04096 0.04656 0.05116 0.05763 0.05971 Eigenvalues --- 0.06096 0.06407 0.06558 0.06672 0.07192 Eigenvalues --- 0.08330 0.08733 0.09067 0.09377 0.09465 Eigenvalues --- 0.09656 0.10058 0.11787 0.13678 0.19148 Eigenvalues --- 0.22332 0.23263 0.23676 0.23994 0.25137 Eigenvalues --- 0.25378 0.25829 0.25840 0.25861 0.26288 Eigenvalues --- 0.26483 0.26992 0.28196 0.28466 0.30495 Eigenvalues --- 0.31054 0.31857 0.33033 0.34354 0.40110 Eigenvalues --- 0.44935 0.49559 0.65577 Eigenvectors required to have negative eigenvalues: R6 R10 D73 D67 D5 1 -0.64016 -0.48118 -0.16721 0.15506 0.13200 D32 D69 D31 D13 D12 1 -0.12382 -0.12157 -0.11589 -0.10843 -0.10716 RFO step: Lambda0=7.162453959D-05 Lambda=-4.66720066D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.910 Iteration 1 RMS(Cart)= 0.10440405 RMS(Int)= 0.00523056 Iteration 2 RMS(Cart)= 0.00639177 RMS(Int)= 0.00122746 Iteration 3 RMS(Cart)= 0.00002001 RMS(Int)= 0.00122731 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67074 -0.00723 0.00000 -0.06771 -0.06750 2.60324 R2 2.66054 -0.00211 0.00000 0.00128 0.00162 2.66215 R3 2.04513 -0.00042 0.00000 0.00154 0.00154 2.04667 R4 2.06321 0.00000 0.00000 0.00899 0.00899 2.07219 R5 2.86660 -0.00099 0.00000 -0.00359 -0.00399 2.86261 R6 3.73227 -0.00250 0.00000 -0.10968 -0.10946 3.62281 R7 2.61953 -0.00208 0.00000 -0.02592 -0.02575 2.59378 R8 2.05488 -0.00002 0.00000 -0.00267 -0.00267 2.05221 R9 2.83730 -0.00047 0.00000 -0.00306 -0.00209 2.83520 R10 4.43283 -0.00347 0.00000 0.14004 0.13919 4.57202 R11 2.05472 -0.00031 0.00000 0.00225 0.00225 2.05697 R12 2.08511 0.00008 0.00000 0.00684 0.00684 2.09195 R13 2.10319 0.00007 0.00000 -0.00426 -0.00426 2.09892 R14 2.90598 -0.00017 0.00000 0.00924 0.00996 2.91594 R15 2.10000 0.00036 0.00000 0.00106 0.00106 2.10105 R16 2.09393 0.00007 0.00000 0.00424 0.00424 2.09817 R17 2.65433 0.00060 0.00000 -0.01508 -0.01568 2.63865 R18 2.04222 0.00115 0.00000 0.00918 0.00918 2.05141 R19 2.69324 0.00047 0.00000 0.01771 0.01795 2.71119 R20 2.01806 -0.00002 0.00000 -0.00318 -0.00318 2.01488 R21 2.64184 -0.00070 0.00000 -0.01288 -0.01290 2.62894 R22 2.07393 0.00007 0.00000 0.00311 0.00311 2.07704 R23 2.07783 -0.00049 0.00000 -0.00725 -0.00725 2.07057 R24 2.72971 0.00077 0.00000 0.00057 0.00038 2.73009 R25 2.75788 0.00066 0.00000 0.00097 0.00061 2.75849 A1 2.04173 0.00137 0.00000 0.00770 0.00637 2.04810 A2 2.12054 -0.00099 0.00000 -0.00159 -0.00131 2.11923 A3 2.10780 -0.00035 0.00000 -0.01147 -0.01104 2.09676 A4 2.10361 -0.00016 0.00000 -0.02655 -0.02650 2.07712 A5 2.02719 0.00035 0.00000 0.02621 0.02518 2.05237 A6 1.72193 0.00026 0.00000 0.02175 0.02196 1.74389 A7 2.00004 -0.00026 0.00000 -0.01440 -0.01339 1.98665 A8 1.68968 0.00011 0.00000 0.00522 0.00607 1.69574 A9 1.82350 -0.00026 0.00000 -0.00364 -0.00542 1.81808 A10 2.11069 0.00054 0.00000 -0.00103 -0.00127 2.10942 A11 2.13945 -0.00080 0.00000 -0.00460 -0.00665 2.13280 A12 1.59671 -0.00043 0.00000 -0.01886 -0.02004 1.57668 A13 2.00038 0.00036 0.00000 0.02382 0.02364 2.02402 A14 1.76323 0.00014 0.00000 -0.00157 0.00006 1.76330 A15 1.59525 -0.00016 0.00000 -0.04689 -0.04760 1.54765 A16 2.07448 0.00028 0.00000 0.01428 0.01315 2.08763 A17 2.09076 -0.00006 0.00000 -0.01199 -0.01159 2.07917 A18 2.10909 -0.00023 0.00000 -0.00421 -0.00362 2.10547 A19 1.95001 -0.00028 0.00000 -0.02102 -0.01991 1.93010 A20 1.85202 0.00036 0.00000 0.02409 0.02470 1.87673 A21 1.95929 -0.00016 0.00000 0.01068 0.00711 1.96641 A22 1.86118 -0.00020 0.00000 -0.01927 -0.01955 1.84163 A23 1.93865 0.00043 0.00000 -0.00892 -0.00813 1.93053 A24 1.89713 -0.00017 0.00000 0.01561 0.01629 1.91342 A25 1.95451 -0.00046 0.00000 0.01255 0.01112 1.96563 A26 1.90713 -0.00016 0.00000 0.00083 0.00123 1.90836 A27 1.92009 0.00012 0.00000 -0.02646 -0.02612 1.89397 A28 1.92959 0.00064 0.00000 0.00414 0.00409 1.93368 A29 1.92498 -0.00028 0.00000 -0.01398 -0.01323 1.91175 A30 1.82307 0.00019 0.00000 0.02329 0.02315 1.84622 A31 1.94059 -0.00062 0.00000 -0.00049 -0.00522 1.93537 A32 1.60770 0.00103 0.00000 0.11739 0.12054 1.72824 A33 1.83192 -0.00013 0.00000 -0.03505 -0.03280 1.79911 A34 2.24687 -0.00077 0.00000 -0.05017 -0.05162 2.19525 A35 1.88839 0.00002 0.00000 -0.01462 -0.01547 1.87292 A36 1.89617 0.00060 0.00000 -0.00136 -0.00312 1.89305 A37 1.81291 0.00024 0.00000 0.00389 -0.00003 1.81288 A38 1.43709 -0.00002 0.00000 -0.12086 -0.11697 1.32012 A39 1.78644 -0.00042 0.00000 0.00687 0.00816 1.79460 A40 2.33684 -0.00049 0.00000 0.02774 0.02295 2.35979 A41 1.91862 0.00068 0.00000 0.01931 0.01854 1.93716 A42 1.97536 -0.00019 0.00000 -0.00553 -0.00835 1.96700 A43 2.02737 -0.00012 0.00000 -0.00359 -0.00358 2.02379 A44 1.89744 -0.00040 0.00000 -0.00524 -0.00512 1.89232 A45 1.88726 -0.00038 0.00000 -0.00716 -0.00678 1.88048 A46 1.90163 -0.00006 0.00000 0.00480 0.00493 1.90656 A47 1.88375 0.00035 0.00000 0.01104 0.01094 1.89469 A48 1.85936 0.00069 0.00000 0.00049 -0.00021 1.85915 A49 1.87943 -0.00077 0.00000 0.00009 0.00009 1.87952 A50 1.87642 -0.00064 0.00000 -0.00657 -0.00717 1.86925 D1 -3.04768 -0.00028 0.00000 -0.01105 -0.01084 -3.05852 D2 0.68959 -0.00006 0.00000 0.01893 0.01841 0.70799 D3 -1.24574 -0.00003 0.00000 0.00132 0.00206 -1.24369 D4 -0.07826 -0.00014 0.00000 -0.04707 -0.04721 -0.12547 D5 -2.62418 0.00008 0.00000 -0.01709 -0.01797 -2.64215 D6 1.72367 0.00010 0.00000 -0.03471 -0.03432 1.68936 D7 -0.00038 -0.00015 0.00000 -0.09367 -0.09400 -0.09438 D8 2.99991 -0.00022 0.00000 -0.10921 -0.10980 2.89011 D9 -2.97113 -0.00021 0.00000 -0.05895 -0.05910 -3.03023 D10 0.02916 -0.00028 0.00000 -0.07449 -0.07491 -0.04574 D11 -3.04683 0.00034 0.00000 0.11808 0.11855 -2.92828 D12 1.21448 0.00051 0.00000 0.13784 0.13802 1.35250 D13 -0.85559 0.00057 0.00000 0.09798 0.09779 -0.75781 D14 0.65514 0.00053 0.00000 0.15153 0.15171 0.80685 D15 -1.36674 0.00070 0.00000 0.17129 0.17118 -1.19556 D16 2.84638 0.00077 0.00000 0.13142 0.13094 2.97732 D17 -1.17133 0.00065 0.00000 0.15298 0.15265 -1.01868 D18 3.08997 0.00082 0.00000 0.17274 0.17212 -3.02109 D19 1.01990 0.00088 0.00000 0.13288 0.13189 1.15179 D20 0.97840 -0.00006 0.00000 0.12160 0.12265 1.10105 D21 -1.34819 0.00050 0.00000 0.11290 0.11112 -1.23707 D22 3.01625 -0.00041 0.00000 0.08415 0.08425 3.10050 D23 3.11449 -0.00014 0.00000 0.10052 0.10204 -3.06666 D24 0.78789 0.00042 0.00000 0.09183 0.09052 0.87841 D25 -1.13085 -0.00050 0.00000 0.06307 0.06364 -1.06721 D26 -1.11569 -0.00045 0.00000 0.08601 0.08842 -1.02727 D27 2.84089 0.00010 0.00000 0.07731 0.07690 2.91779 D28 0.92215 -0.00081 0.00000 0.04856 0.05002 0.97217 D29 2.90612 0.00002 0.00000 -0.01221 -0.01242 2.89370 D30 -0.09264 0.00008 0.00000 0.00413 0.00426 -0.08838 D31 -0.52198 0.00054 0.00000 0.06964 0.06937 -0.45261 D32 2.76244 0.00060 0.00000 0.08598 0.08606 2.84850 D33 1.09443 0.00003 0.00000 0.00159 0.00011 1.09454 D34 -1.90433 0.00009 0.00000 0.01793 0.01680 -1.88754 D35 0.30596 -0.00065 0.00000 0.04141 0.04133 0.34729 D36 2.44994 -0.00026 0.00000 0.05575 0.05510 2.50504 D37 -1.84136 -0.00006 0.00000 0.06962 0.06912 -1.77224 D38 -3.10553 -0.00012 0.00000 0.11508 0.11588 -2.98965 D39 -0.96155 0.00028 0.00000 0.12942 0.12965 -0.83190 D40 1.03033 0.00048 0.00000 0.14329 0.14367 1.17401 D41 -1.31125 0.00000 0.00000 0.09412 0.09537 -1.21588 D42 0.83273 0.00040 0.00000 0.10846 0.10914 0.94187 D43 2.82462 0.00060 0.00000 0.12233 0.12316 2.94778 D44 -1.06592 0.00149 0.00000 0.12656 0.12507 -0.94085 D45 1.26269 0.00099 0.00000 0.12964 0.13056 1.39325 D46 -3.06302 0.00082 0.00000 0.10162 0.10176 -2.96127 D47 3.08911 0.00101 0.00000 0.13249 0.13116 -3.06291 D48 -0.86546 0.00051 0.00000 0.13557 0.13665 -0.72881 D49 1.09201 0.00034 0.00000 0.10755 0.10784 1.19985 D50 1.07469 0.00066 0.00000 0.11891 0.11728 1.19196 D51 -2.87989 0.00016 0.00000 0.12199 0.12277 -2.75712 D52 -0.92242 -0.00001 0.00000 0.09397 0.09396 -0.82845 D53 0.35048 -0.00056 0.00000 -0.12286 -0.12278 0.22770 D54 -1.78072 -0.00050 0.00000 -0.13560 -0.13521 -1.91593 D55 2.49502 -0.00093 0.00000 -0.15815 -0.15795 2.33708 D56 2.54790 -0.00071 0.00000 -0.14952 -0.14996 2.39794 D57 0.41670 -0.00065 0.00000 -0.16227 -0.16240 0.25430 D58 -1.59074 -0.00108 0.00000 -0.18482 -0.18514 -1.77587 D59 -1.69282 -0.00081 0.00000 -0.16868 -0.16868 -1.86150 D60 2.45917 -0.00074 0.00000 -0.18142 -0.18112 2.27805 D61 0.45173 -0.00118 0.00000 -0.20397 -0.20385 0.24788 D62 0.05730 -0.00019 0.00000 -0.13611 -0.13504 -0.07773 D63 -1.56056 -0.00025 0.00000 0.02337 0.02622 -1.53434 D64 1.95804 -0.00029 0.00000 -0.11908 -0.11849 1.83955 D65 1.99817 0.00015 0.00000 -0.00007 -0.00229 1.99588 D66 0.38031 0.00008 0.00000 0.15942 0.15896 0.53927 D67 -2.38428 0.00004 0.00000 0.01697 0.01426 -2.37002 D68 -1.94570 0.00030 0.00000 -0.08529 -0.08474 -2.03044 D69 2.71963 0.00023 0.00000 0.07420 0.07651 2.79614 D70 -0.04496 0.00019 0.00000 -0.06826 -0.06819 -0.11316 D71 -2.00601 0.00080 0.00000 0.05987 0.06225 -1.94376 D72 0.06731 0.00002 0.00000 0.03391 0.03304 0.10035 D73 2.57555 -0.00047 0.00000 -0.05580 -0.05681 2.51874 D74 1.92283 -0.00005 0.00000 0.08904 0.08588 2.00871 D75 0.00460 -0.00037 0.00000 0.07444 0.07504 0.07963 D76 -2.84424 -0.00029 0.00000 -0.04276 -0.04098 -2.88522 D77 -2.09363 0.00001 0.00000 0.02100 0.02134 -2.07229 D78 1.96455 0.00047 0.00000 0.02585 0.02602 1.99057 D79 -0.06353 -0.00027 0.00000 0.01028 0.01081 -0.05273 D80 2.07354 0.00011 0.00000 -0.06053 -0.06050 2.01305 D81 -2.00337 -0.00005 0.00000 -0.06244 -0.06226 -2.06563 D82 0.03665 0.00041 0.00000 -0.05112 -0.05111 -0.01446 Item Value Threshold Converged? Maximum Force 0.007233 0.000450 NO RMS Force 0.000866 0.000300 NO Maximum Displacement 0.430023 0.001800 NO RMS Displacement 0.104329 0.001200 NO Predicted change in Energy=-4.444555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.730577 0.033782 0.073433 2 6 0 -0.719367 -0.549716 0.804664 3 6 0 -0.977033 2.158449 0.908541 4 6 0 -1.814244 1.439924 0.091994 5 1 0 -2.312527 -0.536172 -0.640349 6 1 0 -0.579952 -1.635846 0.747021 7 1 0 -0.857876 3.230160 0.779703 8 1 0 -2.435874 1.943504 -0.646123 9 6 0 -0.411604 0.035272 2.167668 10 1 0 0.543901 -0.366074 2.556777 11 1 0 -1.193061 -0.324380 2.870261 12 6 0 -0.390367 1.578161 2.161563 13 1 0 0.645753 1.959133 2.293785 14 1 0 -0.965972 1.960833 3.030478 15 6 0 0.790750 -0.057690 -0.269003 16 6 0 0.943452 1.329719 -0.307387 17 6 0 2.654925 0.526762 0.991291 18 1 0 0.607640 -0.699966 -1.124801 19 1 0 0.562781 2.116214 -0.918417 20 1 0 3.669594 0.487572 0.570605 21 1 0 2.588924 0.526570 2.085002 22 8 0 1.900618 -0.589068 0.468693 23 8 0 2.010733 1.735784 0.487214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377576 0.000000 3 C 2.404047 2.722378 0.000000 4 C 1.408751 2.380194 1.372570 0.000000 5 H 1.083051 2.150909 3.382837 2.165542 0.000000 6 H 2.136661 1.096557 3.818435 3.378299 2.477075 7 H 3.387810 3.782496 1.085984 2.143018 4.279932 8 H 2.159222 3.356684 2.142755 1.088501 2.482748 9 C 2.474977 1.514829 2.532389 2.872084 3.438752 10 H 3.391185 2.167827 3.376854 3.859745 4.290657 11 H 2.870444 2.131162 3.171665 3.349239 3.690860 12 C 2.922595 2.545050 1.500326 2.515880 4.001977 13 H 3.779402 3.221080 2.142910 3.342011 4.856656 14 H 3.611407 3.364212 2.131148 3.102515 4.639312 15 C 2.546119 1.917108 3.069681 3.026411 3.161831 16 C 2.995815 2.744795 2.419408 2.788644 3.767468 17 C 4.507563 3.546757 3.982509 4.649309 5.335510 18 H 2.727895 2.346563 3.849183 3.453295 2.964608 19 H 3.252657 3.423462 2.389683 2.669933 3.921718 20 H 5.441962 4.515942 4.949462 5.586458 6.188718 21 H 4.790338 3.707081 4.094282 4.918758 5.707993 22 O 3.705368 2.641732 4.002898 4.249578 4.356991 23 O 4.131033 3.574595 3.046787 3.856706 5.012361 6 7 8 9 10 6 H 0.000000 7 H 4.874047 0.000000 8 H 4.265800 2.485667 0.000000 9 C 2.199821 3.511826 3.956822 0.000000 10 H 2.480037 4.249221 4.946897 1.107012 0.000000 11 H 2.569824 4.137335 4.364956 1.110703 1.765516 12 C 3.516635 2.203906 3.492947 1.543048 2.192967 13 H 4.101061 2.483718 4.259076 2.198898 2.342248 14 H 4.277767 2.586284 3.959584 2.181640 2.814002 15 C 2.324157 3.824619 3.815508 2.718761 2.853256 16 C 3.496729 2.835176 3.451278 3.104459 3.352431 17 C 3.898842 4.437669 5.532136 3.320998 2.775667 18 H 2.406234 4.606600 4.059562 3.524171 3.697238 19 H 4.261159 2.478458 3.015942 3.847553 4.270725 20 H 4.753806 5.297499 6.393505 4.405833 3.800467 21 H 4.063005 4.570956 5.891973 3.041608 2.280681 22 O 2.706740 4.721496 5.144113 2.936441 2.500101 23 O 4.259934 3.247712 4.593465 3.403437 3.294313 11 12 13 14 15 11 H 0.000000 12 C 2.183171 0.000000 13 H 2.987974 1.111830 0.000000 14 H 2.302051 1.110303 1.772111 0.000000 15 C 3.723118 3.158908 3.264427 4.248186 0.000000 16 C 4.171112 2.817181 2.692745 3.896864 1.396315 17 C 4.366001 3.427650 2.790152 4.396105 2.324882 18 H 4.398194 4.121417 4.331165 5.179040 1.085559 19 H 4.836689 3.268680 3.217110 4.237334 2.280256 20 H 5.439954 4.494866 3.778685 5.450683 3.047949 21 H 3.955270 3.160361 2.423168 3.948205 3.019293 22 O 3.925358 3.579289 3.376237 4.613251 1.434700 23 O 4.493049 2.931480 2.275248 3.921685 2.297123 16 17 18 19 20 16 C 0.000000 17 C 2.293566 0.000000 18 H 2.213721 3.189684 0.000000 19 H 1.066228 3.248140 2.824089 0.000000 20 H 2.985286 1.099120 3.695972 3.810768 0.000000 21 H 3.012665 1.095700 3.966448 3.956356 1.860851 22 O 2.280397 1.444702 2.055070 3.321511 2.073358 23 O 1.391175 1.459730 3.240392 2.053556 2.077692 21 22 23 21 H 0.000000 22 O 2.081074 0.000000 23 O 2.085528 2.327532 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878136 1.034836 -0.480716 2 6 0 0.833440 1.296127 0.378385 3 6 0 1.410262 -1.304436 -0.183481 4 6 0 2.126579 -0.313053 -0.806375 5 1 0 2.362354 1.827089 -1.038269 6 1 0 0.565704 2.338532 0.588499 7 1 0 1.412760 -2.319698 -0.568965 8 1 0 2.775030 -0.543538 -1.649715 9 6 0 0.647242 0.366436 1.559787 10 1 0 -0.333560 0.541729 2.042256 11 1 0 1.406779 0.639058 2.322966 12 6 0 0.806678 -1.120017 1.177641 13 1 0 -0.172038 -1.645774 1.220754 14 1 0 1.455070 -1.627392 1.922578 15 6 0 -0.647529 0.896189 -0.771434 16 6 0 -0.637974 -0.448926 -1.145960 17 6 0 -2.382223 -0.199146 0.322254 18 1 0 -0.572881 1.743394 -1.446052 19 1 0 -0.190786 -1.011986 -1.933253 20 1 0 -3.409438 -0.184419 -0.068485 21 1 0 -2.276059 -0.454684 1.382437 22 8 0 -1.783788 1.093642 0.081967 23 8 0 -1.620037 -1.162438 -0.466386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9222247 1.0914330 1.0117282 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4434228260 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995071 -0.094203 0.009087 -0.029623 Ang= -11.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.282301581365E-02 A.U. after 17 cycles NFock= 16 Conv=0.21D-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 -0.016949657 0.008411599 -0.015281346 2 6 0.011168747 -0.015388381 0.012771461 3 6 0.003073429 0.000755664 0.001112555 4 6 -0.004817868 0.003609662 -0.003230416 5 1 -0.001340572 -0.000141642 -0.000694545 6 1 0.000921155 -0.001773011 0.001595218 7 1 -0.000340450 0.000638765 0.001590419 8 1 -0.001068706 0.000004378 0.000498844 9 6 0.003486924 0.002223076 0.003079179 10 1 0.000065707 0.000448125 -0.000634344 11 1 -0.000024253 0.000377857 -0.000361024 12 6 -0.001395588 -0.000218665 0.001173130 13 1 -0.000317466 -0.000582644 0.000693711 14 1 0.000361708 -0.000178255 -0.000051725 15 6 0.009553540 -0.004613129 -0.003115626 16 6 -0.001288328 0.008980578 -0.000600113 17 6 0.000612449 -0.000372493 -0.000328988 18 1 -0.002851629 -0.001717332 0.002056328 19 1 -0.000029146 0.000581423 -0.001363797 20 1 0.000081565 -0.000176500 0.000376723 21 1 -0.000377134 0.000310816 0.000614733 22 8 -0.000175974 -0.001170373 0.000212798 23 8 0.001651548 -0.000009516 -0.000113175 ------------------------------------------------------------------- Cartesian Forces: Max 0.016949657 RMS 0.004580038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025164877 RMS 0.002459934 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07960 0.00004 0.00234 0.00302 0.00443 Eigenvalues --- 0.01004 0.01412 0.01424 0.01690 0.02164 Eigenvalues --- 0.02183 0.02621 0.02837 0.02968 0.03053 Eigenvalues --- 0.03115 0.03199 0.03360 0.03648 0.03788 Eigenvalues --- 0.04092 0.04639 0.05139 0.05761 0.05969 Eigenvalues --- 0.06098 0.06402 0.06518 0.06664 0.07173 Eigenvalues --- 0.08330 0.08699 0.09044 0.09377 0.09422 Eigenvalues --- 0.09605 0.10075 0.11817 0.13687 0.19092 Eigenvalues --- 0.22436 0.23281 0.23706 0.23959 0.25137 Eigenvalues --- 0.25407 0.25830 0.25841 0.25859 0.26298 Eigenvalues --- 0.26487 0.26994 0.28165 0.28585 0.30586 Eigenvalues --- 0.31152 0.32020 0.32987 0.34312 0.40671 Eigenvalues --- 0.44974 0.49547 0.65672 Eigenvectors required to have negative eigenvalues: R6 R10 D73 D67 D5 1 0.63886 0.48282 0.17263 -0.14888 -0.13305 D32 D69 D31 A34 D13 1 0.12450 0.12360 0.11730 0.11436 0.11125 RFO step: Lambda0=3.618618576D-05 Lambda=-4.19363280D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03323730 RMS(Int)= 0.00093686 Iteration 2 RMS(Cart)= 0.00088691 RMS(Int)= 0.00052983 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00052983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60324 0.02516 0.00000 0.06786 0.06801 2.67125 R2 2.66215 0.00325 0.00000 -0.00380 -0.00314 2.65901 R3 2.04667 0.00125 0.00000 -0.00023 -0.00023 2.04644 R4 2.07219 0.00179 0.00000 -0.00470 -0.00470 2.06749 R5 2.86261 0.00299 0.00000 0.00278 0.00282 2.86543 R6 3.62281 0.00414 0.00000 0.10447 0.10454 3.72735 R7 2.59378 0.00666 0.00000 0.02565 0.02612 2.61990 R8 2.05221 0.00040 0.00000 0.00301 0.00301 2.05522 R9 2.83520 0.00262 0.00000 0.00148 0.00141 2.83662 R10 4.57202 0.00353 0.00000 -0.16010 -0.16053 4.41149 R11 2.05697 0.00027 0.00000 -0.00204 -0.00204 2.05493 R12 2.09195 -0.00033 0.00000 0.00010 0.00010 2.09205 R13 2.09892 -0.00033 0.00000 -0.00177 -0.00177 2.09716 R14 2.91594 0.00017 0.00000 -0.00531 -0.00535 2.91058 R15 2.10105 -0.00041 0.00000 -0.00116 -0.00116 2.09989 R16 2.09817 -0.00029 0.00000 -0.00083 -0.00083 2.09733 R17 2.63865 0.00864 0.00000 0.02605 0.02584 2.66449 R18 2.05141 -0.00012 0.00000 -0.01090 -0.01090 2.04051 R19 2.71119 0.00025 0.00000 -0.01700 -0.01680 2.69439 R20 2.01488 0.00122 0.00000 0.00304 0.00304 2.01792 R21 2.62894 0.00134 0.00000 0.01126 0.01132 2.64026 R22 2.07704 -0.00006 0.00000 -0.00129 -0.00129 2.07575 R23 2.07057 0.00064 0.00000 0.00362 0.00362 2.07419 R24 2.73009 0.00075 0.00000 0.00404 0.00376 2.73386 R25 2.75849 0.00115 0.00000 -0.00411 -0.00446 2.75403 A1 2.04810 -0.00355 0.00000 -0.00500 -0.00504 2.04306 A2 2.11923 0.00256 0.00000 -0.00196 -0.00214 2.11709 A3 2.09676 0.00111 0.00000 0.01201 0.01194 2.10870 A4 2.07712 0.00141 0.00000 0.01667 0.01694 2.09406 A5 2.05237 -0.00103 0.00000 0.00785 0.00667 2.05904 A6 1.74389 0.00017 0.00000 -0.01354 -0.01348 1.73041 A7 1.98665 0.00002 0.00000 -0.00406 -0.00390 1.98275 A8 1.69574 0.00057 0.00000 0.02304 0.02270 1.71844 A9 1.81808 -0.00136 0.00000 -0.04308 -0.04288 1.77520 A10 2.10942 -0.00143 0.00000 -0.00502 -0.00523 2.10420 A11 2.13280 0.00171 0.00000 -0.00085 -0.00323 2.12957 A12 1.57668 0.00287 0.00000 0.04576 0.04581 1.62248 A13 2.02402 -0.00052 0.00000 -0.00767 -0.00785 2.01617 A14 1.76330 -0.00014 0.00000 -0.01816 -0.01815 1.74515 A15 1.54765 -0.00147 0.00000 0.03966 0.03983 1.58748 A16 2.08763 0.00013 0.00000 -0.01081 -0.01050 2.07713 A17 2.07917 -0.00015 0.00000 0.00881 0.00865 2.08783 A18 2.10547 0.00012 0.00000 0.00319 0.00304 2.10851 A19 1.93010 -0.00039 0.00000 -0.01079 -0.01073 1.91937 A20 1.87673 -0.00012 0.00000 -0.00280 -0.00266 1.87406 A21 1.96641 0.00073 0.00000 0.00810 0.00776 1.97417 A22 1.84163 0.00041 0.00000 0.00887 0.00881 1.85045 A23 1.93053 -0.00003 0.00000 -0.00391 -0.00369 1.92684 A24 1.91342 -0.00065 0.00000 0.00071 0.00071 1.91413 A25 1.96563 0.00237 0.00000 0.00247 0.00197 1.96760 A26 1.90836 -0.00010 0.00000 0.00348 0.00369 1.91205 A27 1.89397 -0.00070 0.00000 0.00077 0.00086 1.89483 A28 1.93368 -0.00142 0.00000 -0.00656 -0.00640 1.92729 A29 1.91175 -0.00048 0.00000 0.00165 0.00178 1.91353 A30 1.84622 0.00020 0.00000 -0.00195 -0.00203 1.84419 A31 1.93537 -0.00040 0.00000 -0.01160 -0.01160 1.92377 A32 1.72824 -0.00157 0.00000 -0.07714 -0.07576 1.65248 A33 1.79911 -0.00018 0.00000 -0.00639 -0.00612 1.79299 A34 2.19525 0.00183 0.00000 0.04806 0.04574 2.24100 A35 1.87292 0.00003 0.00000 0.01190 0.01139 1.88431 A36 1.89305 -0.00014 0.00000 0.02002 0.01751 1.91056 A37 1.81288 0.00029 0.00000 0.01802 0.01732 1.83020 A38 1.32012 -0.00023 0.00000 0.05218 0.05247 1.37259 A39 1.79460 0.00118 0.00000 0.01242 0.01291 1.80750 A40 2.35979 0.00157 0.00000 -0.00226 -0.00461 2.35518 A41 1.93716 -0.00230 0.00000 -0.01637 -0.01675 1.92041 A42 1.96700 0.00062 0.00000 0.00051 -0.00101 1.96599 A43 2.02379 0.00000 0.00000 -0.00164 -0.00165 2.02214 A44 1.89232 -0.00018 0.00000 -0.00129 -0.00131 1.89100 A45 1.88048 0.00023 0.00000 0.00440 0.00453 1.88502 A46 1.90656 -0.00021 0.00000 -0.00213 -0.00187 1.90470 A47 1.89469 -0.00085 0.00000 -0.00327 -0.00315 1.89153 A48 1.85915 0.00113 0.00000 0.00460 0.00405 1.86321 A49 1.87952 0.00027 0.00000 -0.00211 -0.00195 1.87756 A50 1.86925 0.00098 0.00000 0.00583 0.00561 1.87487 D1 -3.05852 -0.00081 0.00000 0.00392 0.00381 -3.05471 D2 0.70799 -0.00150 0.00000 -0.02873 -0.02909 0.67890 D3 -1.24369 0.00043 0.00000 0.02825 0.02786 -1.21583 D4 -0.12547 -0.00009 0.00000 0.03262 0.03262 -0.09286 D5 -2.64215 -0.00077 0.00000 -0.00003 -0.00028 -2.64243 D6 1.68936 0.00115 0.00000 0.05695 0.05667 1.74602 D7 -0.09438 0.00043 0.00000 0.03460 0.03454 -0.05984 D8 2.89011 0.00114 0.00000 0.04337 0.04352 2.93363 D9 -3.03023 -0.00047 0.00000 0.00801 0.00763 -3.02261 D10 -0.04574 0.00023 0.00000 0.01678 0.01661 -0.02913 D11 -2.92828 0.00105 0.00000 0.05938 0.05940 -2.86888 D12 1.35250 0.00083 0.00000 0.05603 0.05598 1.40848 D13 -0.75781 0.00127 0.00000 0.05203 0.05209 -0.70571 D14 0.80685 -0.00011 0.00000 0.02140 0.02151 0.82837 D15 -1.19556 -0.00033 0.00000 0.01804 0.01810 -1.17746 D16 2.97732 0.00010 0.00000 0.01404 0.01421 2.99153 D17 -1.01868 -0.00007 0.00000 0.01878 0.01889 -0.99979 D18 -3.02109 -0.00029 0.00000 0.01542 0.01547 -3.00562 D19 1.15179 0.00014 0.00000 0.01142 0.01158 1.16338 D20 1.10105 -0.00065 0.00000 -0.02608 -0.02575 1.07530 D21 -1.23707 -0.00158 0.00000 -0.02524 -0.02591 -1.26298 D22 3.10050 -0.00089 0.00000 -0.02070 -0.02075 3.07974 D23 -3.06666 0.00104 0.00000 -0.00560 -0.00515 -3.07181 D24 0.87841 0.00011 0.00000 -0.00477 -0.00532 0.87309 D25 -1.06721 0.00080 0.00000 -0.00022 -0.00016 -1.06737 D26 -1.02727 0.00090 0.00000 -0.01351 -0.01342 -1.04069 D27 2.91779 -0.00003 0.00000 -0.01267 -0.01358 2.90421 D28 0.97217 0.00066 0.00000 -0.00813 -0.00842 0.96375 D29 2.89370 0.00142 0.00000 0.01303 0.01320 2.90690 D30 -0.08838 0.00073 0.00000 0.00364 0.00361 -0.08477 D31 -0.45261 -0.00003 0.00000 -0.06876 -0.06857 -0.52119 D32 2.84850 -0.00072 0.00000 -0.07815 -0.07816 2.77034 D33 1.09454 0.00003 0.00000 0.00694 0.00715 1.10169 D34 -1.88754 -0.00067 0.00000 -0.00245 -0.00244 -1.88998 D35 0.34729 0.00173 0.00000 0.09413 0.09403 0.44131 D36 2.50504 0.00148 0.00000 0.08995 0.08986 2.59490 D37 -1.77224 0.00129 0.00000 0.08991 0.08990 -1.68234 D38 -2.98965 0.00024 0.00000 0.01633 0.01636 -2.97329 D39 -0.83190 -0.00001 0.00000 0.01215 0.01220 -0.81970 D40 1.17401 -0.00020 0.00000 0.01211 0.01223 1.18624 D41 -1.21588 -0.00068 0.00000 0.01503 0.01496 -1.20092 D42 0.94187 -0.00093 0.00000 0.01085 0.01080 0.95267 D43 2.94778 -0.00112 0.00000 0.01081 0.01084 2.95861 D44 -0.94085 -0.00297 0.00000 -0.01816 -0.01886 -0.95971 D45 1.39325 -0.00140 0.00000 -0.01758 -0.01773 1.37552 D46 -2.96127 -0.00101 0.00000 -0.01170 -0.01216 -2.97343 D47 -3.06291 -0.00215 0.00000 -0.02133 -0.02160 -3.08451 D48 -0.72881 -0.00059 0.00000 -0.02076 -0.02046 -0.74927 D49 1.19985 -0.00019 0.00000 -0.01488 -0.01489 1.18496 D50 1.19196 -0.00131 0.00000 -0.02039 -0.02016 1.17180 D51 -2.75712 0.00026 0.00000 -0.01981 -0.01903 -2.77614 D52 -0.82845 0.00065 0.00000 -0.01394 -0.01346 -0.84191 D53 0.22770 0.00003 0.00000 -0.07439 -0.07429 0.15341 D54 -1.91593 -0.00050 0.00000 -0.07583 -0.07577 -1.99170 D55 2.33708 0.00037 0.00000 -0.07062 -0.07064 2.26644 D56 2.39794 0.00004 0.00000 -0.08553 -0.08546 2.31247 D57 0.25430 -0.00048 0.00000 -0.08697 -0.08694 0.16737 D58 -1.77587 0.00039 0.00000 -0.08176 -0.08181 -1.85768 D59 -1.86150 0.00014 0.00000 -0.07659 -0.07648 -1.93798 D60 2.27805 -0.00038 0.00000 -0.07803 -0.07795 2.20010 D61 0.24788 0.00049 0.00000 -0.07282 -0.07282 0.17506 D62 -0.07773 -0.00012 0.00000 0.01677 0.01678 -0.06095 D63 -1.53434 -0.00028 0.00000 -0.07507 -0.07444 -1.60878 D64 1.83955 0.00045 0.00000 0.03337 0.03321 1.87276 D65 1.99588 -0.00134 0.00000 -0.06994 -0.07130 1.92457 D66 0.53927 -0.00151 0.00000 -0.16178 -0.16252 0.37675 D67 -2.37002 -0.00077 0.00000 -0.05334 -0.05487 -2.42490 D68 -2.03044 0.00028 0.00000 0.02358 0.02363 -2.00681 D69 2.79614 0.00012 0.00000 -0.06826 -0.06758 2.72856 D70 -0.11316 0.00085 0.00000 0.04018 0.04006 -0.07309 D71 -1.94376 -0.00019 0.00000 0.00175 0.00168 -1.94208 D72 0.10035 -0.00072 0.00000 -0.00933 -0.00955 0.09080 D73 2.51874 0.00166 0.00000 0.08293 0.08218 2.60092 D74 2.00871 -0.00058 0.00000 -0.03402 -0.03458 1.97414 D75 0.07963 -0.00061 0.00000 -0.05436 -0.05402 0.02561 D76 -2.88522 -0.00029 0.00000 0.02796 0.02783 -2.85738 D77 -2.07229 -0.00043 0.00000 -0.02876 -0.02861 -2.10090 D78 1.99057 -0.00016 0.00000 -0.02435 -0.02436 1.96621 D79 -0.05273 0.00033 0.00000 -0.02192 -0.02189 -0.07462 D80 2.01305 0.00044 0.00000 0.04792 0.04800 2.06105 D81 -2.06563 0.00004 0.00000 0.04666 0.04688 -2.01875 D82 -0.01446 -0.00003 0.00000 0.04495 0.04524 0.03079 Item Value Threshold Converged? Maximum Force 0.025165 0.000450 NO RMS Force 0.002460 0.000300 NO Maximum Displacement 0.139316 0.001800 NO RMS Displacement 0.033216 0.001200 NO Predicted change in Energy=-2.599876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.768148 0.039210 0.059745 2 6 0 -0.744640 -0.579466 0.813295 3 6 0 -0.921060 2.137892 0.879564 4 6 0 -1.816688 1.445324 0.079386 5 1 0 -2.376878 -0.527321 -0.633955 6 1 0 -0.611644 -1.664452 0.767433 7 1 0 -0.784153 3.209798 0.756693 8 1 0 -2.452856 1.971140 -0.628632 9 6 0 -0.393329 0.018822 2.161577 10 1 0 0.582735 -0.373448 2.506569 11 1 0 -1.145311 -0.345499 2.891905 12 6 0 -0.380897 1.558972 2.154828 13 1 0 0.648571 1.939241 2.329142 14 1 0 -0.988676 1.940587 3.001449 15 6 0 0.811258 -0.050062 -0.277299 16 6 0 0.930891 1.354543 -0.306332 17 6 0 2.643884 0.555247 1.005948 18 1 0 0.580280 -0.720499 -1.091618 19 1 0 0.579211 2.128335 -0.952745 20 1 0 3.672166 0.511770 0.622128 21 1 0 2.540701 0.563653 2.098670 22 8 0 1.909468 -0.569584 0.469003 23 8 0 2.015735 1.758725 0.475858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413565 0.000000 3 C 2.407099 2.723885 0.000000 4 C 1.407089 2.405760 1.386392 0.000000 5 H 1.082927 2.182076 3.393156 2.171175 0.000000 6 H 2.177336 1.094069 3.816560 3.405327 2.524482 7 H 3.392139 3.789892 1.087576 2.153657 4.293802 8 H 2.162184 3.391570 2.156121 1.087420 2.499622 9 C 2.511621 1.516322 2.532295 2.897651 3.470986 10 H 3.418170 2.161376 3.348937 3.867348 4.318088 11 H 2.925244 2.129764 3.204222 3.401185 3.739185 12 C 2.936582 2.550477 1.501074 2.526236 4.014209 13 H 3.821101 3.253108 2.145806 3.373849 4.900737 14 H 3.588374 3.346377 2.132111 3.077229 4.608019 15 C 2.602865 1.972431 3.020994 3.044587 3.243331 16 C 3.024719 2.793092 2.334461 2.776006 3.819698 17 C 4.541765 3.578657 3.902508 4.641924 5.391595 18 H 2.723585 2.324650 3.782854 3.436204 2.998593 19 H 3.301466 3.493374 2.368177 2.696689 3.986553 20 H 5.489682 4.553627 4.879372 5.594069 6.264854 21 H 4.795669 3.708420 3.993525 4.882796 5.730624 22 O 3.750064 2.676364 3.938385 4.253927 4.426180 23 O 4.177039 3.633273 2.988564 3.865602 5.074717 6 7 8 9 10 6 H 0.000000 7 H 4.877313 0.000000 8 H 4.307736 2.497592 0.000000 9 C 2.196522 3.508385 3.979757 0.000000 10 H 2.473424 4.215460 4.953927 1.107066 0.000000 11 H 2.556915 4.162896 4.412558 1.109769 1.770708 12 C 3.516897 2.200596 3.494359 1.540215 2.187820 13 H 4.124764 2.477824 4.285825 2.191265 2.320419 14 H 4.257850 2.586823 3.914363 2.180139 2.840598 15 C 2.392147 3.773747 3.855274 2.721009 2.811890 16 C 3.556222 2.741052 3.454535 3.102948 3.319576 17 C 3.947457 4.342834 5.536548 3.293614 2.713425 18 H 2.401625 4.552490 4.081568 3.475311 3.614887 19 H 4.331556 2.439365 3.053390 3.885213 4.269167 20 H 4.807086 5.211165 6.419506 4.375059 3.725495 21 H 4.083371 4.456191 5.861297 2.984850 2.208659 22 O 2.764742 4.649955 5.166232 2.917858 2.439337 23 O 4.325075 3.166047 4.607963 3.416504 3.274667 11 12 13 14 15 11 H 0.000000 12 C 2.180510 0.000000 13 H 2.958843 1.111213 0.000000 14 H 2.294063 1.109862 1.769909 0.000000 15 C 3.736214 3.150470 3.282884 4.237055 0.000000 16 C 4.174863 2.796406 2.714277 3.869057 1.409990 17 C 4.327376 3.387726 2.765421 4.369975 2.317680 18 H 4.357378 4.081576 4.333645 5.127982 1.079793 19 H 4.886222 3.301967 3.288061 4.257836 2.292485 20 H 5.393967 4.457928 3.754157 5.424586 3.051133 21 H 3.878462 3.086997 2.350641 3.894543 3.002140 22 O 3.905424 3.552256 3.368112 4.594941 1.425810 23 O 4.500806 2.933033 2.310061 3.929143 2.299940 16 17 18 19 20 16 C 0.000000 17 C 2.301152 0.000000 18 H 2.246198 3.207145 0.000000 19 H 1.067839 3.251762 2.852217 0.000000 20 H 3.014447 1.098440 3.743684 3.828821 0.000000 21 H 3.000172 1.097615 3.958565 3.950545 1.860936 22 O 2.293692 1.446694 2.055494 3.327118 2.073615 23 O 1.397166 1.457369 3.265589 2.059398 2.078474 21 22 23 21 H 0.000000 22 O 2.082906 0.000000 23 O 2.082620 2.330743 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.946681 0.954926 -0.544747 2 6 0 0.889020 1.329231 0.315145 3 6 0 1.320638 -1.327282 -0.104608 4 6 0 2.127108 -0.421249 -0.776020 5 1 0 2.482078 1.691011 -1.131483 6 1 0 0.653934 2.387303 0.464160 7 1 0 1.281625 -2.368853 -0.415139 8 1 0 2.791705 -0.750030 -1.571441 9 6 0 0.629254 0.471469 1.538255 10 1 0 -0.370261 0.700621 1.955452 11 1 0 1.361950 0.772190 2.315630 12 6 0 0.760881 -1.037240 1.257659 13 1 0 -0.223764 -1.539911 1.369873 14 1 0 1.422800 -1.501658 2.017903 15 6 0 -0.637410 0.852686 -0.839585 16 6 0 -0.625728 -0.529671 -1.117121 17 6 0 -2.372492 -0.143555 0.330301 18 1 0 -0.490744 1.675341 -1.523457 19 1 0 -0.219519 -1.139703 -1.893739 20 1 0 -3.409649 -0.132595 -0.031301 21 1 0 -2.241543 -0.334518 1.403215 22 8 0 -1.760321 1.123925 -0.003862 23 8 0 -1.647970 -1.168310 -0.410557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9114504 1.0905087 1.0114833 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0378519120 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999344 0.034149 0.003427 0.011535 Ang= 4.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.453981252895E-02 A.U. after 16 cycles NFock= 15 Conv=0.78D-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 0.007441595 0.000228739 0.004667082 2 6 -0.004437439 0.005446378 -0.005368278 3 6 0.001921682 -0.002163317 -0.003268094 4 6 0.001272435 -0.003062143 0.001168402 5 1 0.000427357 0.000102526 0.000614118 6 1 -0.000383087 0.000531638 -0.000864974 7 1 -0.000262508 -0.000236141 0.000752817 8 1 -0.000034517 0.000022823 0.000390689 9 6 -0.000273398 -0.000698078 -0.000502084 10 1 -0.000108199 -0.000262070 0.000217817 11 1 0.000048440 0.000215582 0.000312039 12 6 -0.001129808 -0.000025167 0.000161151 13 1 -0.000301400 0.000141851 0.000379822 14 1 -0.000072022 -0.000019068 -0.000025274 15 6 -0.002302855 0.002327720 0.002142210 16 6 -0.004184993 -0.001768139 0.002044901 17 6 0.000704198 -0.000180279 0.000257345 18 1 -0.000153901 -0.000053718 -0.000732371 19 1 0.001143212 -0.000787016 -0.001514192 20 1 0.000015865 0.000044014 -0.000002064 21 1 -0.000082868 -0.000035330 0.000064207 22 8 0.000896208 0.000370922 -0.000041917 23 8 -0.000143999 -0.000141727 -0.000853353 ------------------------------------------------------------------- Cartesian Forces: Max 0.007441595 RMS 0.001862208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009221502 RMS 0.001012820 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 23 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08017 -0.00205 0.00249 0.00323 0.00517 Eigenvalues --- 0.01004 0.01386 0.01455 0.01702 0.02175 Eigenvalues --- 0.02209 0.02630 0.02823 0.02962 0.03069 Eigenvalues --- 0.03140 0.03207 0.03449 0.03647 0.03800 Eigenvalues --- 0.04093 0.04656 0.05128 0.05766 0.05973 Eigenvalues --- 0.06092 0.06406 0.06568 0.06677 0.07200 Eigenvalues --- 0.08320 0.08738 0.09070 0.09380 0.09473 Eigenvalues --- 0.09644 0.10064 0.11860 0.13783 0.19226 Eigenvalues --- 0.22478 0.23341 0.23775 0.23997 0.25140 Eigenvalues --- 0.25427 0.25832 0.25841 0.25863 0.26337 Eigenvalues --- 0.26492 0.27001 0.28223 0.28701 0.30682 Eigenvalues --- 0.31290 0.32430 0.33049 0.34382 0.41716 Eigenvalues --- 0.45182 0.49614 0.65978 Eigenvectors required to have negative eigenvalues: R6 R10 D73 D67 D5 1 -0.62373 -0.50204 -0.15923 0.14880 0.13251 D32 D69 D31 D35 D37 1 -0.13205 -0.13183 -0.12438 0.11372 0.10853 RFO step: Lambda0=6.863855477D-05 Lambda=-3.21544744D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.03964136 RMS(Int)= 0.00151733 Iteration 2 RMS(Cart)= 0.00123553 RMS(Int)= 0.00081258 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00081257 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67125 -0.00922 0.00000 -0.04964 -0.04927 2.62198 R2 2.65901 -0.00386 0.00000 -0.00144 -0.00098 2.65803 R3 2.04644 -0.00069 0.00000 0.00283 0.00283 2.04926 R4 2.06749 -0.00054 0.00000 -0.00497 -0.00497 2.06252 R5 2.86543 -0.00045 0.00000 -0.01104 -0.01106 2.85437 R6 3.72735 -0.00244 0.00000 0.16331 0.16291 3.89027 R7 2.61990 -0.00293 0.00000 -0.01132 -0.01127 2.60863 R8 2.05522 -0.00035 0.00000 0.00099 0.00099 2.05621 R9 2.83662 -0.00063 0.00000 0.00300 0.00311 2.83973 R10 4.41149 -0.00204 0.00000 -0.17374 -0.17369 4.23780 R11 2.05493 -0.00022 0.00000 -0.00192 -0.00192 2.05300 R12 2.09205 0.00007 0.00000 0.00101 0.00101 2.09306 R13 2.09716 0.00010 0.00000 0.00040 0.00040 2.09755 R14 2.91058 -0.00075 0.00000 0.00094 0.00104 2.91163 R15 2.09989 -0.00017 0.00000 -0.00248 -0.00248 2.09741 R16 2.09733 0.00001 0.00000 -0.00003 -0.00003 2.09730 R17 2.66449 -0.00319 0.00000 -0.03199 -0.03211 2.63238 R18 2.04051 0.00062 0.00000 -0.00398 -0.00398 2.03653 R19 2.69439 0.00092 0.00000 -0.00946 -0.00931 2.68508 R20 2.01792 -0.00003 0.00000 0.00459 0.00459 2.02251 R21 2.64026 -0.00012 0.00000 0.01564 0.01578 2.65604 R22 2.07575 0.00001 0.00000 -0.00084 -0.00084 2.07492 R23 2.07419 0.00007 0.00000 0.00060 0.00060 2.07479 R24 2.73386 -0.00017 0.00000 0.00409 0.00374 2.73759 R25 2.75403 0.00005 0.00000 -0.00331 -0.00367 2.75036 A1 2.04306 0.00177 0.00000 0.00889 0.00923 2.05229 A2 2.11709 -0.00113 0.00000 0.00108 0.00093 2.11802 A3 2.10870 -0.00060 0.00000 -0.00933 -0.00950 2.09920 A4 2.09406 -0.00028 0.00000 0.00568 0.00426 2.09832 A5 2.05904 0.00031 0.00000 0.02693 0.02571 2.08475 A6 1.73041 -0.00072 0.00000 -0.03353 -0.03319 1.69722 A7 1.98275 -0.00016 0.00000 0.01254 0.01149 1.99424 A8 1.71844 -0.00026 0.00000 -0.01893 -0.01867 1.69977 A9 1.77520 0.00126 0.00000 -0.02759 -0.02730 1.74790 A10 2.10420 0.00060 0.00000 0.00256 0.00251 2.10671 A11 2.12957 -0.00050 0.00000 -0.00872 -0.01067 2.11891 A12 1.62248 -0.00137 0.00000 0.01641 0.01667 1.63915 A13 2.01617 -0.00022 0.00000 -0.01030 -0.01047 2.00570 A14 1.74515 0.00019 0.00000 -0.01844 -0.01842 1.72672 A15 1.58748 0.00164 0.00000 0.06126 0.06171 1.64919 A16 2.07713 -0.00013 0.00000 -0.01458 -0.01461 2.06252 A17 2.08783 0.00019 0.00000 0.00726 0.00730 2.09513 A18 2.10851 -0.00007 0.00000 0.00581 0.00577 2.11428 A19 1.91937 0.00037 0.00000 0.00418 0.00407 1.92344 A20 1.87406 0.00025 0.00000 0.00546 0.00568 1.87974 A21 1.97417 -0.00070 0.00000 -0.00979 -0.01000 1.96417 A22 1.85045 -0.00022 0.00000 -0.00117 -0.00122 1.84922 A23 1.92684 0.00026 0.00000 0.00002 0.00002 1.92686 A24 1.91413 0.00006 0.00000 0.00201 0.00215 1.91628 A25 1.96760 -0.00103 0.00000 -0.00174 -0.00174 1.96586 A26 1.91205 0.00028 0.00000 0.00354 0.00371 1.91576 A27 1.89483 0.00041 0.00000 -0.00269 -0.00286 1.89197 A28 1.92729 0.00044 0.00000 0.00120 0.00094 1.92823 A29 1.91353 0.00023 0.00000 0.00258 0.00284 1.91637 A30 1.84419 -0.00027 0.00000 -0.00304 -0.00304 1.84116 A31 1.92377 0.00023 0.00000 -0.02391 -0.02498 1.89880 A32 1.65248 -0.00009 0.00000 -0.06949 -0.06802 1.58446 A33 1.79299 0.00046 0.00000 0.00965 0.01055 1.80354 A34 2.24100 -0.00056 0.00000 0.03891 0.03624 2.27724 A35 1.88431 0.00007 0.00000 0.01415 0.01401 1.89832 A36 1.91056 0.00013 0.00000 0.01272 0.01096 1.92152 A37 1.83020 -0.00051 0.00000 0.02893 0.02865 1.85885 A38 1.37259 0.00089 0.00000 0.09526 0.09694 1.46953 A39 1.80750 0.00018 0.00000 -0.02237 -0.02214 1.78536 A40 2.35518 -0.00064 0.00000 -0.01904 -0.02513 2.33005 A41 1.92041 0.00047 0.00000 -0.00481 -0.00522 1.91519 A42 1.96599 -0.00004 0.00000 -0.01280 -0.01463 1.95136 A43 2.02214 0.00002 0.00000 0.00267 0.00266 2.02480 A44 1.89100 0.00019 0.00000 -0.00050 -0.00044 1.89057 A45 1.88502 0.00011 0.00000 0.00303 0.00305 1.88807 A46 1.90470 0.00020 0.00000 -0.00170 -0.00160 1.90309 A47 1.89153 0.00028 0.00000 0.00130 0.00142 1.89296 A48 1.86321 -0.00091 0.00000 -0.00548 -0.00584 1.85737 A49 1.87756 0.00009 0.00000 -0.00277 -0.00247 1.87509 A50 1.87487 0.00026 0.00000 -0.00002 0.00025 1.87512 D1 -3.05471 0.00017 0.00000 0.05761 0.05748 -2.99722 D2 0.67890 0.00046 0.00000 -0.02869 -0.02920 0.64970 D3 -1.21583 -0.00069 0.00000 0.01521 0.01541 -1.20041 D4 -0.09286 0.00035 0.00000 0.06065 0.06070 -0.03216 D5 -2.64243 0.00064 0.00000 -0.02566 -0.02599 -2.66842 D6 1.74602 -0.00051 0.00000 0.01825 0.01862 1.76465 D7 -0.05984 0.00023 0.00000 0.04129 0.04133 -0.01851 D8 2.93363 0.00013 0.00000 0.03032 0.03064 2.96427 D9 -3.02261 0.00011 0.00000 0.03715 0.03705 -2.98556 D10 -0.02913 0.00001 0.00000 0.02618 0.02635 -0.00278 D11 -2.86888 -0.00027 0.00000 0.04912 0.04960 -2.81928 D12 1.40848 -0.00034 0.00000 0.04538 0.04580 1.45428 D13 -0.70571 -0.00016 0.00000 0.04522 0.04547 -0.66024 D14 0.82837 0.00005 0.00000 -0.02919 -0.02940 0.79897 D15 -1.17746 -0.00002 0.00000 -0.03294 -0.03319 -1.21066 D16 2.99153 0.00017 0.00000 -0.03310 -0.03353 2.95801 D17 -0.99979 -0.00023 0.00000 0.00223 0.00206 -0.99773 D18 -3.00562 -0.00030 0.00000 -0.00151 -0.00173 -3.00735 D19 1.16338 -0.00012 0.00000 -0.00168 -0.00207 1.16131 D20 1.07530 -0.00027 0.00000 -0.03739 -0.03667 1.03863 D21 -1.26298 0.00033 0.00000 -0.03042 -0.03122 -1.29421 D22 3.07974 0.00014 0.00000 -0.02630 -0.02594 3.05380 D23 -3.07181 -0.00084 0.00000 -0.04616 -0.04549 -3.11730 D24 0.87309 -0.00024 0.00000 -0.03918 -0.04005 0.83304 D25 -1.06737 -0.00043 0.00000 -0.03506 -0.03476 -1.10213 D26 -1.04069 -0.00075 0.00000 -0.04610 -0.04560 -1.08629 D27 2.90421 -0.00016 0.00000 -0.03913 -0.04016 2.86406 D28 0.96375 -0.00035 0.00000 -0.03500 -0.03487 0.92888 D29 2.90690 -0.00019 0.00000 0.01303 0.01364 2.92054 D30 -0.08477 -0.00012 0.00000 0.02403 0.02435 -0.06042 D31 -0.52119 -0.00072 0.00000 -0.05794 -0.05760 -0.57878 D32 2.77034 -0.00064 0.00000 -0.04694 -0.04689 2.72344 D33 1.10169 0.00032 0.00000 0.02407 0.02450 1.12619 D34 -1.88998 0.00040 0.00000 0.03508 0.03521 -1.85477 D35 0.44131 -0.00011 0.00000 0.06798 0.06818 0.50950 D36 2.59490 -0.00007 0.00000 0.07093 0.07091 2.66581 D37 -1.68234 -0.00001 0.00000 0.06774 0.06772 -1.61462 D38 -2.97329 -0.00048 0.00000 0.00233 0.00282 -2.97048 D39 -0.81970 -0.00044 0.00000 0.00527 0.00554 -0.81416 D40 1.18624 -0.00038 0.00000 0.00208 0.00235 1.18859 D41 -1.20092 0.00051 0.00000 0.01067 0.01103 -1.18989 D42 0.95267 0.00055 0.00000 0.01361 0.01376 0.96643 D43 2.95861 0.00060 0.00000 0.01042 0.01057 2.96918 D44 -0.95971 0.00050 0.00000 -0.04054 -0.04182 -1.00153 D45 1.37552 0.00000 0.00000 -0.04426 -0.04262 1.33290 D46 -2.97343 0.00010 0.00000 -0.03745 -0.03782 -3.01125 D47 -3.08451 0.00017 0.00000 -0.04397 -0.04508 -3.12959 D48 -0.74927 -0.00032 0.00000 -0.04769 -0.04589 -0.79516 D49 1.18496 -0.00022 0.00000 -0.04088 -0.04108 1.14388 D50 1.17180 0.00004 0.00000 -0.04404 -0.04478 1.12702 D51 -2.77614 -0.00045 0.00000 -0.04776 -0.04559 -2.82173 D52 -0.84191 -0.00035 0.00000 -0.04095 -0.04079 -0.88269 D53 0.15341 -0.00027 0.00000 -0.06358 -0.06327 0.09013 D54 -1.99170 -0.00022 0.00000 -0.06783 -0.06755 -2.05925 D55 2.26644 -0.00028 0.00000 -0.06636 -0.06608 2.20036 D56 2.31247 -0.00010 0.00000 -0.06526 -0.06521 2.24727 D57 0.16737 -0.00004 0.00000 -0.06951 -0.06948 0.09789 D58 -1.85768 -0.00011 0.00000 -0.06804 -0.06801 -1.92570 D59 -1.93798 -0.00018 0.00000 -0.06549 -0.06541 -2.00338 D60 2.20010 -0.00012 0.00000 -0.06973 -0.06968 2.13042 D61 0.17506 -0.00019 0.00000 -0.06826 -0.06821 0.10684 D62 -0.06095 0.00043 0.00000 0.04314 0.04364 -0.01731 D63 -1.60878 -0.00019 0.00000 -0.11749 -0.11559 -1.72437 D64 1.87276 0.00059 0.00000 0.02969 0.02998 1.90274 D65 1.92457 0.00011 0.00000 -0.05511 -0.05657 1.86801 D66 0.37675 -0.00051 0.00000 -0.21574 -0.21580 0.16095 D67 -2.42490 0.00027 0.00000 -0.06856 -0.07022 -2.49512 D68 -2.00681 -0.00026 0.00000 0.03620 0.03653 -1.97027 D69 2.72856 -0.00087 0.00000 -0.12443 -0.12270 2.60586 D70 -0.07309 -0.00010 0.00000 0.02275 0.02287 -0.05022 D71 -1.94208 -0.00031 0.00000 0.00569 0.00636 -1.93572 D72 0.09080 0.00020 0.00000 -0.01089 -0.01101 0.07979 D73 2.60092 -0.00042 0.00000 0.07458 0.07390 2.67482 D74 1.97414 -0.00030 0.00000 -0.00515 -0.00562 1.96851 D75 0.02561 0.00000 0.00000 -0.02523 -0.02533 0.00028 D76 -2.85738 0.00074 0.00000 0.08846 0.08925 -2.76813 D77 -2.10090 0.00010 0.00000 -0.00359 -0.00359 -2.10449 D78 1.96621 -0.00020 0.00000 -0.00546 -0.00555 1.96066 D79 -0.07462 -0.00014 0.00000 -0.00314 -0.00326 -0.07788 D80 2.06105 -0.00005 0.00000 0.01547 0.01540 2.07646 D81 -2.01875 0.00023 0.00000 0.02158 0.02163 -1.99712 D82 0.03079 0.00013 0.00000 0.01735 0.01739 0.04817 Item Value Threshold Converged? Maximum Force 0.009222 0.000450 NO RMS Force 0.001013 0.000300 NO Maximum Displacement 0.181827 0.001800 NO RMS Displacement 0.039604 0.001200 NO Predicted change in Energy=-1.496983D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.769666 0.044409 0.074100 2 6 0 -0.803333 -0.592924 0.839049 3 6 0 -0.853893 2.107501 0.863095 4 6 0 -1.783353 1.450892 0.081721 5 1 0 -2.382781 -0.504485 -0.632143 6 1 0 -0.665280 -1.672814 0.761488 7 1 0 -0.687935 3.176773 0.748724 8 1 0 -2.407710 1.992565 -0.623287 9 6 0 -0.413681 -0.011967 2.177773 10 1 0 0.564044 -0.419359 2.501607 11 1 0 -1.153781 -0.363565 2.926561 12 6 0 -0.376030 1.528283 2.164756 13 1 0 0.648782 1.893539 2.384366 14 1 0 -1.013984 1.926849 2.980794 15 6 0 0.827802 -0.035947 -0.286640 16 6 0 0.897839 1.354942 -0.317634 17 6 0 2.639568 0.610280 0.998241 18 1 0 0.555913 -0.740019 -1.055905 19 1 0 0.594660 2.092159 -1.031821 20 1 0 3.670512 0.582581 0.621427 21 1 0 2.526209 0.623226 2.090230 22 8 0 1.928149 -0.532445 0.462784 23 8 0 1.988565 1.792452 0.453325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387494 0.000000 3 C 2.391130 2.701006 0.000000 4 C 1.406570 2.389805 1.380427 0.000000 5 H 1.084423 2.160297 3.375753 2.166198 0.000000 6 H 2.154304 1.091438 3.786381 3.386696 2.501401 7 H 3.381858 3.772545 1.088102 2.150233 4.281467 8 H 2.165354 3.375975 2.153344 1.086402 2.497190 9 C 2.503460 1.510470 2.532649 2.899895 3.466346 10 H 3.399128 2.159616 3.328707 3.855380 4.302489 11 H 2.946572 2.129113 3.233263 3.432451 3.767581 12 C 2.918038 2.537638 1.502721 2.515071 3.997729 13 H 3.821714 3.267895 2.148972 3.378371 4.903083 14 H 3.544503 3.313714 2.131411 3.036953 4.564898 15 C 2.623629 2.058640 2.957086 3.027294 3.262935 16 C 2.997755 2.833034 2.242550 2.712468 3.784026 17 C 4.540440 3.650563 3.803184 4.594439 5.396744 18 H 2.701955 2.336673 3.711938 3.400948 2.978418 19 H 3.317587 3.558682 2.385214 2.702989 3.970826 20 H 5.494064 4.630817 4.780588 5.548864 6.276584 21 H 4.780622 3.759032 3.890247 4.826123 5.725489 22 O 3.762668 2.757939 3.856076 4.225409 4.447894 23 O 4.162183 3.692357 2.889072 3.805538 5.055970 6 7 8 9 10 6 H 0.000000 7 H 4.849657 0.000000 8 H 4.288201 2.498478 0.000000 9 C 2.197175 3.505062 3.979980 0.000000 10 H 2.471922 4.191922 4.941018 1.107602 0.000000 11 H 2.576879 4.182580 4.441295 1.109978 1.770486 12 C 3.507114 2.195438 3.480872 1.540766 2.188725 13 H 4.132719 2.471604 4.289281 2.191452 2.317417 14 H 4.243169 2.578905 3.864737 2.182708 2.867836 15 C 2.450958 3.700136 3.833631 2.759562 2.826817 16 C 3.574234 2.640240 3.380332 3.132983 3.347787 17 C 4.023753 4.209682 5.478603 3.331789 2.761896 18 H 2.379986 4.488330 4.054286 3.453526 3.571943 19 H 4.356424 2.447811 3.031674 3.968072 4.335179 20 H 4.889327 5.073667 6.362559 4.410933 3.766842 21 H 4.150055 4.318676 5.794983 3.009001 2.259714 22 O 2.848778 4.547962 5.133703 2.948941 2.455681 23 O 4.375606 3.027748 4.530605 3.464165 3.334191 11 12 13 14 15 11 H 0.000000 12 C 2.182735 0.000000 13 H 2.939000 1.109901 0.000000 14 H 2.295317 1.109845 1.766812 0.000000 15 C 3.789282 3.147280 3.299884 4.233304 0.000000 16 C 4.205616 2.795541 2.766391 3.855096 1.392996 17 C 4.365351 3.361149 2.744326 4.360311 2.313228 18 H 4.350265 4.048008 4.333557 5.086423 1.077687 19 H 4.975582 3.387965 3.422385 4.326216 2.266823 20 H 5.429792 4.432913 3.735963 5.414626 3.047649 21 H 3.900709 3.040999 2.285813 3.876275 2.994763 22 O 3.949305 3.528817 3.348829 4.587444 1.420884 23 O 4.543088 2.930886 2.352480 3.927017 2.288660 16 17 18 19 20 16 C 0.000000 17 C 2.306441 0.000000 18 H 2.247403 3.222490 0.000000 19 H 1.070267 3.240180 2.832546 0.000000 20 H 3.027556 1.097998 3.776697 3.804330 0.000000 21 H 2.997466 1.097933 3.954575 3.954219 1.862380 22 O 2.287536 1.448672 2.057313 3.301604 2.074676 23 O 1.405516 1.455428 3.277755 2.058751 2.078699 21 22 23 21 H 0.000000 22 O 2.083706 0.000000 23 O 2.082212 2.325701 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.968899 0.840061 -0.631949 2 6 0 0.993403 1.339768 0.218839 3 6 0 1.206020 -1.342164 -0.020877 4 6 0 2.066852 -0.557118 -0.761315 5 1 0 2.523191 1.491076 -1.298968 6 1 0 0.788463 2.411325 0.250506 7 1 0 1.100367 -2.404010 -0.233682 8 1 0 2.697559 -0.988972 -1.533312 9 6 0 0.685953 0.610768 1.505522 10 1 0 -0.302511 0.923281 1.895468 11 1 0 1.429317 0.935331 2.263230 12 6 0 0.739964 -0.920568 1.344120 13 1 0 -0.252936 -1.368708 1.556723 14 1 0 1.428585 -1.354092 2.098848 15 6 0 -0.639701 0.791048 -0.908049 16 6 0 -0.627547 -0.592224 -1.071900 17 6 0 -2.363837 -0.087005 0.359784 18 1 0 -0.437283 1.580790 -1.612850 19 1 0 -0.305886 -1.237650 -1.862742 20 1 0 -3.407074 -0.088400 0.017360 21 1 0 -2.211998 -0.196628 1.441628 22 8 0 -1.741016 1.143897 -0.082511 23 8 0 -1.662712 -1.168739 -0.315897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9059302 1.0949708 1.0218191 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4299597728 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999015 0.041761 -0.005404 0.013961 Ang= 5.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.509215545844E-02 A.U. after 16 cycles NFock= 15 Conv=0.71D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004597536 0.000193247 -0.003098325 2 6 0.000544189 -0.005749420 0.004645391 3 6 0.000636671 0.004183096 0.002367201 4 6 -0.002737417 0.000909481 -0.001989821 5 1 -0.000137940 -0.000032816 -0.000356715 6 1 0.000358074 -0.000688469 0.000123053 7 1 0.000294462 0.000535706 0.000078840 8 1 0.000159724 -0.000163011 -0.000458808 9 6 0.001277195 0.000739753 -0.000112809 10 1 -0.000057208 -0.000296732 -0.000069997 11 1 0.000060533 0.000169986 0.000031505 12 6 0.000829593 -0.000602930 0.000937831 13 1 0.000000930 0.000106988 0.000093137 14 1 -0.000333993 -0.000152844 -0.000216375 15 6 0.003171575 -0.005190422 -0.002178067 16 6 0.001657779 0.005243610 -0.000584527 17 6 -0.000519834 0.000438061 -0.000060422 18 1 -0.000217977 -0.000181280 0.000275380 19 1 -0.000540729 0.000348385 0.000074788 20 1 0.000033828 -0.000020529 0.000044394 21 1 0.000141255 -0.000066507 -0.000133722 22 8 -0.001017490 -0.000855334 0.000490018 23 8 0.000994316 0.001131979 0.000098050 ------------------------------------------------------------------- Cartesian Forces: Max 0.005749420 RMS 0.001723903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006337494 RMS 0.000956880 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 21 22 23 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08094 0.00004 0.00174 0.00375 0.00469 Eigenvalues --- 0.00979 0.01338 0.01562 0.01708 0.02179 Eigenvalues --- 0.02222 0.02652 0.02784 0.02970 0.03090 Eigenvalues --- 0.03138 0.03221 0.03450 0.03673 0.03811 Eigenvalues --- 0.04128 0.04670 0.05243 0.05771 0.05988 Eigenvalues --- 0.06090 0.06413 0.06643 0.06657 0.07265 Eigenvalues --- 0.08359 0.08776 0.09082 0.09380 0.09481 Eigenvalues --- 0.09647 0.10478 0.11893 0.13849 0.19337 Eigenvalues --- 0.22505 0.23362 0.23904 0.24012 0.25145 Eigenvalues --- 0.25436 0.25833 0.25841 0.25866 0.26359 Eigenvalues --- 0.26498 0.27008 0.28242 0.28812 0.30722 Eigenvalues --- 0.31466 0.32680 0.33084 0.34405 0.42185 Eigenvalues --- 0.45348 0.49707 0.66432 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D73 D5 1 -0.62794 -0.49191 0.17174 -0.16553 0.13645 D32 D31 D12 D65 D13 1 -0.12284 -0.11700 -0.11524 0.11493 -0.11372 RFO step: Lambda0=3.788021334D-05 Lambda=-7.98181436D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.877 Iteration 1 RMS(Cart)= 0.02858890 RMS(Int)= 0.00250530 Iteration 2 RMS(Cart)= 0.00144372 RMS(Int)= 0.00084982 Iteration 3 RMS(Cart)= 0.00000759 RMS(Int)= 0.00084979 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62198 0.00634 0.00000 0.01324 0.01399 2.63598 R2 2.65803 0.00316 0.00000 0.00061 0.00161 2.65964 R3 2.04926 0.00033 0.00000 0.00127 0.00127 2.05053 R4 2.06252 0.00072 0.00000 -0.00477 -0.00477 2.05774 R5 2.85437 0.00098 0.00000 -0.00672 -0.00684 2.84753 R6 3.89027 0.00274 0.00000 0.14102 0.14137 4.03163 R7 2.60863 0.00465 0.00000 0.02646 0.02664 2.63527 R8 2.05621 0.00056 0.00000 0.00194 0.00194 2.05815 R9 2.83973 0.00158 0.00000 0.00807 0.00805 2.84778 R10 4.23780 0.00168 0.00000 -0.21093 -0.21178 4.02602 R11 2.05300 0.00012 0.00000 -0.00209 -0.00209 2.05092 R12 2.09306 0.00004 0.00000 0.00050 0.00050 2.09356 R13 2.09755 -0.00007 0.00000 0.00178 0.00178 2.09934 R14 2.91163 0.00129 0.00000 -0.00047 -0.00066 2.91096 R15 2.09741 0.00005 0.00000 -0.00100 -0.00100 2.09641 R16 2.09730 -0.00002 0.00000 -0.00006 -0.00006 2.09724 R17 2.63238 0.00606 0.00000 0.02167 0.02152 2.65390 R18 2.03653 -0.00002 0.00000 -0.00971 -0.00971 2.02682 R19 2.68508 -0.00068 0.00000 -0.02195 -0.02184 2.66325 R20 2.02251 0.00034 0.00000 0.00549 0.00549 2.02800 R21 2.65604 0.00049 0.00000 0.01459 0.01489 2.67093 R22 2.07492 0.00002 0.00000 0.00020 0.00020 2.07512 R23 2.07479 -0.00015 0.00000 -0.00110 -0.00110 2.07370 R24 2.73759 0.00109 0.00000 0.00821 0.00766 2.74525 R25 2.75036 0.00060 0.00000 -0.00496 -0.00546 2.74490 A1 2.05229 -0.00065 0.00000 0.00298 0.00360 2.05589 A2 2.11802 0.00044 0.00000 -0.00234 -0.00267 2.11535 A3 2.09920 0.00020 0.00000 -0.00227 -0.00255 2.09665 A4 2.09832 0.00027 0.00000 0.01407 0.01394 2.11226 A5 2.08475 -0.00041 0.00000 0.00562 0.00370 2.08845 A6 1.69722 0.00027 0.00000 -0.03672 -0.03666 1.66056 A7 1.99424 0.00033 0.00000 0.01102 0.01065 2.00489 A8 1.69977 0.00025 0.00000 0.00719 0.00702 1.70679 A9 1.74790 -0.00094 0.00000 -0.03315 -0.03255 1.71535 A10 2.10671 0.00012 0.00000 0.00126 0.00104 2.10775 A11 2.11891 -0.00046 0.00000 -0.02420 -0.02597 2.09293 A12 1.63915 0.00064 0.00000 0.03732 0.03757 1.67672 A13 2.00570 0.00039 0.00000 -0.00034 -0.00110 2.00460 A14 1.72672 -0.00014 0.00000 -0.01005 -0.01008 1.71664 A15 1.64919 -0.00073 0.00000 0.03911 0.03988 1.68908 A16 2.06252 0.00010 0.00000 -0.00112 -0.00112 2.06140 A17 2.09513 -0.00023 0.00000 0.00197 0.00194 2.09707 A18 2.11428 0.00015 0.00000 -0.00304 -0.00310 2.11118 A19 1.92344 -0.00038 0.00000 -0.00212 -0.00217 1.92127 A20 1.87974 -0.00029 0.00000 -0.00319 -0.00318 1.87656 A21 1.96417 0.00097 0.00000 0.00809 0.00808 1.97225 A22 1.84922 0.00013 0.00000 -0.00092 -0.00091 1.84831 A23 1.92686 -0.00004 0.00000 0.00547 0.00553 1.93240 A24 1.91628 -0.00045 0.00000 -0.00821 -0.00827 1.90800 A25 1.96586 0.00085 0.00000 0.00386 0.00397 1.96983 A26 1.91576 -0.00034 0.00000 -0.00276 -0.00282 1.91295 A27 1.89197 -0.00028 0.00000 -0.00455 -0.00458 1.88740 A28 1.92823 -0.00015 0.00000 0.00322 0.00315 1.93138 A29 1.91637 -0.00034 0.00000 -0.00317 -0.00316 1.91321 A30 1.84116 0.00021 0.00000 0.00318 0.00319 1.84435 A31 1.89880 -0.00009 0.00000 -0.01701 -0.01753 1.88127 A32 1.58446 -0.00016 0.00000 -0.04991 -0.04937 1.53509 A33 1.80354 -0.00013 0.00000 -0.02138 -0.02124 1.78230 A34 2.27724 0.00048 0.00000 0.01467 0.01210 2.28934 A35 1.89832 -0.00040 0.00000 0.01211 0.01212 1.91044 A36 1.92152 0.00017 0.00000 0.03171 0.02986 1.95138 A37 1.85885 0.00002 0.00000 0.02625 0.02577 1.88462 A38 1.46953 -0.00016 0.00000 0.08196 0.08473 1.55427 A39 1.78536 0.00019 0.00000 0.01671 0.01732 1.80268 A40 2.33005 0.00033 0.00000 -0.04203 -0.04695 2.28310 A41 1.91519 -0.00042 0.00000 -0.01224 -0.01320 1.90199 A42 1.95136 0.00011 0.00000 -0.00412 -0.00884 1.94252 A43 2.02480 -0.00007 0.00000 -0.00335 -0.00338 2.02142 A44 1.89057 -0.00036 0.00000 -0.00352 -0.00348 1.88708 A45 1.88807 -0.00026 0.00000 0.00197 0.00208 1.89015 A46 1.90309 -0.00036 0.00000 -0.00571 -0.00556 1.89754 A47 1.89296 -0.00033 0.00000 0.00325 0.00338 1.89633 A48 1.85737 0.00156 0.00000 0.00856 0.00805 1.86541 A49 1.87509 -0.00017 0.00000 -0.00452 -0.00435 1.87074 A50 1.87512 -0.00055 0.00000 -0.00272 -0.00208 1.87304 D1 -2.99722 -0.00011 0.00000 0.04771 0.04756 -2.94966 D2 0.64970 -0.00064 0.00000 -0.02361 -0.02371 0.62599 D3 -1.20041 0.00043 0.00000 0.03694 0.03616 -1.16425 D4 -0.03216 -0.00013 0.00000 0.03713 0.03725 0.00509 D5 -2.66842 -0.00065 0.00000 -0.03420 -0.03401 -2.70243 D6 1.76465 0.00041 0.00000 0.02635 0.02585 1.79050 D7 -0.01851 -0.00009 0.00000 0.02182 0.02192 0.00342 D8 2.96427 0.00006 0.00000 0.00624 0.00644 2.97071 D9 -2.98556 -0.00010 0.00000 0.03230 0.03214 -2.95342 D10 -0.00278 0.00004 0.00000 0.01672 0.01665 0.01387 D11 -2.81928 0.00010 0.00000 0.03755 0.03743 -2.78185 D12 1.45428 0.00031 0.00000 0.04153 0.04140 1.49568 D13 -0.66024 0.00047 0.00000 0.04891 0.04889 -0.61136 D14 0.79897 -0.00039 0.00000 -0.03069 -0.03071 0.76826 D15 -1.21066 -0.00018 0.00000 -0.02671 -0.02674 -1.23739 D16 2.95801 -0.00002 0.00000 -0.01933 -0.01925 2.93875 D17 -0.99773 -0.00030 0.00000 -0.02531 -0.02507 -1.02280 D18 -3.00735 -0.00009 0.00000 -0.02133 -0.02110 -3.02846 D19 1.16131 0.00007 0.00000 -0.01395 -0.01362 1.14769 D20 1.03863 0.00007 0.00000 0.01179 0.01162 1.05025 D21 -1.29421 -0.00036 0.00000 0.02547 0.02546 -1.26874 D22 3.05380 -0.00048 0.00000 0.00788 0.00814 3.06194 D23 -3.11730 0.00047 0.00000 0.01949 0.01921 -3.09809 D24 0.83304 0.00004 0.00000 0.03317 0.03306 0.86610 D25 -1.10213 -0.00008 0.00000 0.01558 0.01573 -1.08640 D26 -1.08629 0.00067 0.00000 0.02514 0.02453 -1.06176 D27 2.86406 0.00024 0.00000 0.03882 0.03837 2.90243 D28 0.92888 0.00012 0.00000 0.02123 0.02105 0.94993 D29 2.92054 0.00040 0.00000 0.03584 0.03601 2.95655 D30 -0.06042 0.00029 0.00000 0.05112 0.05115 -0.00927 D31 -0.57878 0.00067 0.00000 -0.04173 -0.04122 -0.62000 D32 2.72344 0.00056 0.00000 -0.02645 -0.02608 2.69736 D33 1.12619 0.00014 0.00000 0.02414 0.02402 1.15020 D34 -1.85477 0.00003 0.00000 0.03943 0.03915 -1.81562 D35 0.50950 -0.00005 0.00000 0.06759 0.06712 0.57662 D36 2.66581 0.00010 0.00000 0.07244 0.07193 2.73774 D37 -1.61462 0.00002 0.00000 0.07225 0.07173 -1.54289 D38 -2.97048 0.00016 0.00000 -0.00512 -0.00496 -2.97544 D39 -0.81416 0.00032 0.00000 -0.00027 -0.00015 -0.81431 D40 1.18859 0.00023 0.00000 -0.00046 -0.00035 1.18824 D41 -1.18989 -0.00028 0.00000 0.00282 0.00331 -1.18658 D42 0.96643 -0.00013 0.00000 0.00767 0.00812 0.97455 D43 2.96918 -0.00021 0.00000 0.00748 0.00792 2.97710 D44 -1.00153 -0.00013 0.00000 0.02021 0.01969 -0.98184 D45 1.33290 0.00016 0.00000 0.00536 0.00636 1.33926 D46 -3.01125 0.00024 0.00000 0.01665 0.01644 -2.99481 D47 -3.12959 -0.00038 0.00000 0.01221 0.01181 -3.11778 D48 -0.79516 -0.00008 0.00000 -0.00265 -0.00151 -0.79667 D49 1.14388 -0.00001 0.00000 0.00865 0.00856 1.15244 D50 1.12702 -0.00061 0.00000 0.00586 0.00610 1.13312 D51 -2.82173 -0.00031 0.00000 -0.00899 -0.00722 -2.82896 D52 -0.88269 -0.00023 0.00000 0.00230 0.00285 -0.87984 D53 0.09013 -0.00017 0.00000 -0.06797 -0.06806 0.02207 D54 -2.05925 -0.00023 0.00000 -0.06954 -0.06961 -2.12886 D55 2.20036 -0.00019 0.00000 -0.07341 -0.07345 2.12690 D56 2.24727 0.00001 0.00000 -0.06081 -0.06079 2.18647 D57 0.09789 -0.00005 0.00000 -0.06238 -0.06235 0.03554 D58 -1.92570 -0.00001 0.00000 -0.06624 -0.06619 -1.99188 D59 -2.00338 -0.00012 0.00000 -0.06359 -0.06360 -2.06698 D60 2.13042 -0.00018 0.00000 -0.06516 -0.06515 2.06528 D61 0.10684 -0.00015 0.00000 -0.06903 -0.06899 0.03785 D62 -0.01731 -0.00008 0.00000 -0.01990 -0.01995 -0.03726 D63 -1.72437 -0.00001 0.00000 -0.14640 -0.14392 -1.86829 D64 1.90274 -0.00005 0.00000 0.00675 0.00667 1.90941 D65 1.86801 -0.00010 0.00000 -0.10060 -0.10161 1.76640 D66 0.16095 -0.00003 0.00000 -0.22710 -0.22558 -0.06462 D67 -2.49512 -0.00006 0.00000 -0.07395 -0.07498 -2.57010 D68 -1.97027 0.00032 0.00000 0.00758 0.00763 -1.96264 D69 2.60586 0.00039 0.00000 -0.11892 -0.11634 2.48952 D70 -0.05022 0.00035 0.00000 0.03423 0.03426 -0.01596 D71 -1.93572 -0.00005 0.00000 0.00234 0.00282 -1.93290 D72 0.07979 -0.00039 0.00000 -0.02234 -0.02243 0.05736 D73 2.67482 0.00012 0.00000 0.05688 0.05807 2.73289 D74 1.96851 -0.00028 0.00000 0.00032 -0.00011 1.96840 D75 0.00028 -0.00022 0.00000 -0.03265 -0.03239 -0.03211 D76 -2.76813 -0.00035 0.00000 0.09596 0.09804 -2.67009 D77 -2.10449 -0.00017 0.00000 -0.00265 -0.00254 -2.10703 D78 1.96066 0.00041 0.00000 0.00781 0.00773 1.96838 D79 -0.07788 0.00014 0.00000 0.00230 0.00229 -0.07560 D80 2.07646 0.00025 0.00000 0.01914 0.01914 2.09559 D81 -1.99712 -0.00023 0.00000 0.01842 0.01854 -1.97858 D82 0.04817 0.00001 0.00000 0.01789 0.01802 0.06619 Item Value Threshold Converged? Maximum Force 0.006337 0.000450 NO RMS Force 0.000957 0.000300 NO Maximum Displacement 0.109540 0.001800 NO RMS Displacement 0.029132 0.001200 NO Predicted change in Energy=-4.942201D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.786871 0.029573 0.089315 2 6 0 -0.834603 -0.624547 0.871017 3 6 0 -0.797568 2.089822 0.832053 4 6 0 -1.767446 1.436755 0.072093 5 1 0 -2.404938 -0.515297 -0.616758 6 1 0 -0.683799 -1.699840 0.788968 7 1 0 -0.629969 3.160192 0.720632 8 1 0 -2.380262 1.981772 -0.638741 9 6 0 -0.408117 -0.023228 2.185217 10 1 0 0.574351 -0.434189 2.490563 11 1 0 -1.132169 -0.359808 2.957623 12 6 0 -0.370299 1.516492 2.158599 13 1 0 0.643114 1.887624 2.415426 14 1 0 -1.044727 1.919411 2.942493 15 6 0 0.834905 -0.007746 -0.305377 16 6 0 0.874095 1.396026 -0.291840 17 6 0 2.626831 0.623874 0.997133 18 1 0 0.509633 -0.697747 -1.059336 19 1 0 0.635428 2.111754 -1.055035 20 1 0 3.660396 0.602616 0.626822 21 1 0 2.509578 0.606893 2.088072 22 8 0 1.921801 -0.514954 0.434627 23 8 0 1.981255 1.817477 0.479046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394899 0.000000 3 C 2.403125 2.714901 0.000000 4 C 1.407421 2.399467 1.394525 0.000000 5 H 1.085095 2.165955 3.386642 2.165969 0.000000 6 H 2.167290 1.088912 3.791614 3.395059 2.518238 7 H 3.396728 3.793249 1.089126 2.164416 4.295155 8 H 2.166393 3.385458 2.163292 1.085298 2.497288 9 C 2.509294 1.506850 2.539233 2.905962 3.475700 10 H 3.399476 2.155068 3.317144 3.851420 4.305599 11 H 2.967733 2.124278 3.260474 3.457961 3.797409 12 C 2.915398 2.541160 1.506981 2.512347 3.996316 13 H 3.842912 3.298462 2.150236 3.391945 4.925322 14 H 3.501841 3.287383 2.131685 2.999079 4.521753 15 C 2.651581 2.133449 2.891109 3.000217 3.294109 16 C 3.015495 2.890433 2.130480 2.666805 3.809303 17 C 4.545117 3.681846 3.728641 4.563568 5.405651 18 H 2.668768 2.353421 3.613402 3.319838 2.953623 19 H 3.393014 3.654861 2.369612 2.738584 4.041944 20 H 5.503635 4.665895 4.703971 5.519509 6.291621 21 H 4.773657 3.765795 3.835867 4.800602 5.720829 22 O 3.764305 2.792886 3.786525 4.189409 4.452649 23 O 4.188945 3.747823 2.814364 3.789898 5.087369 6 7 8 9 10 6 H 0.000000 7 H 4.860810 0.000000 8 H 4.297744 2.509999 0.000000 9 C 2.199213 3.511180 3.985488 0.000000 10 H 2.465814 4.183612 4.935498 1.107867 0.000000 11 H 2.588394 4.200801 4.469291 1.110923 1.770844 12 C 3.509838 2.199302 3.475852 1.540414 2.192651 13 H 4.156436 2.472346 4.298558 2.193043 2.324046 14 H 4.226927 2.578416 3.822666 2.180042 2.892246 15 C 2.523338 3.637909 3.795605 2.783595 2.840250 16 C 3.630367 2.529740 3.324797 3.129562 3.343845 17 C 4.050093 4.137161 5.439756 3.322829 2.750000 18 H 2.417581 4.398940 3.963359 3.438657 3.560257 19 H 4.434969 2.419389 3.047061 4.018253 4.365411 20 H 4.919311 4.995720 6.324023 4.401485 3.751288 21 H 4.148053 4.271531 5.765096 2.986542 2.234044 22 O 2.884210 4.483305 5.088566 2.955482 2.459475 23 O 4.423809 2.946139 4.505471 3.465301 3.331002 11 12 13 14 15 11 H 0.000000 12 C 2.177013 0.000000 13 H 2.914885 1.109371 0.000000 14 H 2.280946 1.109813 1.768506 0.000000 15 C 3.826290 3.137993 3.321443 4.218484 0.000000 16 C 4.203220 2.750942 2.761215 3.796935 1.404385 17 C 4.352153 3.335949 2.746589 4.352376 2.303579 18 H 4.352663 4.004029 4.333121 5.027940 1.072547 19 H 5.033332 3.419542 3.477699 4.340523 2.257002 20 H 5.415493 4.407721 3.735551 5.406890 3.037257 21 H 3.866905 3.020932 2.287164 3.884047 2.985114 22 O 3.964380 3.514623 3.366153 4.584300 1.409329 23 O 4.536223 2.905391 2.354805 3.903271 2.293660 16 17 18 19 20 16 C 0.000000 17 C 2.308626 0.000000 18 H 2.259595 3.233926 0.000000 19 H 1.073170 3.223487 2.812319 0.000000 20 H 3.039229 1.098107 3.802812 3.775788 0.000000 21 H 2.993579 1.097353 3.950701 3.956787 1.860013 22 O 2.297235 1.452725 2.063870 3.282292 2.075719 23 O 1.413397 1.452539 3.295246 2.061857 2.077797 21 22 23 21 H 0.000000 22 O 2.082763 0.000000 23 O 2.081730 2.333611 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 2.007137 0.761228 -0.667158 2 6 0 1.061407 1.356160 0.167943 3 6 0 1.108970 -1.354962 0.032873 4 6 0 2.031671 -0.644382 -0.734199 5 1 0 2.583631 1.350320 -1.372888 6 1 0 0.873996 2.428132 0.129441 7 1 0 0.971671 -2.425727 -0.111377 8 1 0 2.637235 -1.143937 -1.483604 9 6 0 0.698471 0.695803 1.472858 10 1 0 -0.285712 1.063443 1.824416 11 1 0 1.437011 1.028865 2.232974 12 6 0 0.708507 -0.842469 1.392275 13 1 0 -0.283474 -1.255354 1.668323 14 1 0 1.421254 -1.250087 2.138951 15 6 0 -0.626269 0.726247 -0.975108 16 6 0 -0.620556 -0.677676 -1.010664 17 6 0 -2.352625 -0.008755 0.361282 18 1 0 -0.348455 1.452367 -1.713978 19 1 0 -0.385097 -1.358195 -1.806369 20 1 0 -3.398183 -0.008534 0.025652 21 1 0 -2.199446 -0.025915 1.447756 22 8 0 -1.703236 1.171470 -0.182564 23 8 0 -1.687353 -1.161787 -0.219924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8977992 1.1024267 1.0263869 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5513836864 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999400 0.032317 0.000367 0.012469 Ang= 3.97 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) = -0.537497926302E-02 A.U. after 16 cycles NFock= 15 Conv=0.92D-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 0.000723074 0.004721327 -0.000204220 2 6 0.002625446 0.002473347 -0.003134849 3 6 0.003621425 -0.002962729 -0.002229754 4 6 -0.000433081 -0.004218468 -0.000681441 5 1 -0.000430511 -0.000083399 0.000602533 6 1 -0.000573641 -0.000147960 -0.000065037 7 1 -0.000248099 0.000077744 -0.000169466 8 1 -0.000162332 -0.000105934 0.000235876 9 6 -0.000762255 -0.000451080 0.000980941 10 1 0.000045518 0.000145486 -0.000166779 11 1 0.000371703 -0.000099304 0.000414586 12 6 0.000120909 0.000722276 0.000848007 13 1 0.000005080 -0.000158695 0.000323376 14 1 -0.000115158 -0.000088016 0.000018992 15 6 -0.004698912 -0.002399322 0.002315907 16 6 -0.002868788 0.002373593 0.001402536 17 6 0.000859266 0.000188243 0.000505256 18 1 0.001314248 -0.000699145 -0.001006895 19 1 -0.000171189 0.000673512 0.000030405 20 1 -0.000064014 0.000064343 -0.000151687 21 1 0.000004149 -0.000027259 0.000226920 22 8 0.000572569 0.000662350 0.000298512 23 8 0.000264594 -0.000660909 -0.000393719 ------------------------------------------------------------------- Cartesian Forces: Max 0.004721327 RMS 0.001479345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004395989 RMS 0.000599377 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 21 22 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08341 0.00074 0.00177 0.00387 0.00466 Eigenvalues --- 0.00995 0.01347 0.01662 0.01751 0.02180 Eigenvalues --- 0.02355 0.02653 0.02862 0.02973 0.03106 Eigenvalues --- 0.03139 0.03218 0.03483 0.03709 0.03865 Eigenvalues --- 0.04155 0.04728 0.05176 0.05777 0.05990 Eigenvalues --- 0.06086 0.06413 0.06631 0.06685 0.07287 Eigenvalues --- 0.08351 0.08783 0.09084 0.09383 0.09461 Eigenvalues --- 0.09623 0.10361 0.11927 0.13884 0.19428 Eigenvalues --- 0.22518 0.23371 0.23914 0.24021 0.25147 Eigenvalues --- 0.25441 0.25833 0.25841 0.25871 0.26359 Eigenvalues --- 0.26499 0.27009 0.28258 0.28830 0.30733 Eigenvalues --- 0.31503 0.32747 0.33110 0.34421 0.42191 Eigenvalues --- 0.45651 0.49773 0.66515 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D73 D5 1 -0.59697 -0.52831 0.16057 -0.14670 0.13095 D32 D69 D31 D35 D37 1 -0.12454 -0.12394 -0.12144 0.11948 0.11565 RFO step: Lambda0=2.504856738D-04 Lambda=-3.83502025D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02112329 RMS(Int)= 0.00024317 Iteration 2 RMS(Cart)= 0.00028140 RMS(Int)= 0.00009800 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63598 -0.00017 0.00000 -0.00835 -0.00842 2.62755 R2 2.65964 -0.00440 0.00000 -0.00469 -0.00471 2.65493 R3 2.05053 -0.00010 0.00000 0.00145 0.00145 2.05198 R4 2.05774 0.00007 0.00000 -0.00091 -0.00091 2.05684 R5 2.84753 0.00062 0.00000 -0.00158 -0.00153 2.84601 R6 4.03163 -0.00284 0.00000 0.07921 0.07907 4.11070 R7 2.63527 0.00049 0.00000 -0.00315 -0.00309 2.63218 R8 2.05815 0.00006 0.00000 0.00188 0.00188 2.06003 R9 2.84778 0.00053 0.00000 0.00265 0.00265 2.85043 R10 4.02602 -0.00362 0.00000 -0.04415 -0.04404 3.98199 R11 2.05092 -0.00012 0.00000 -0.00017 -0.00017 2.05074 R12 2.09356 -0.00006 0.00000 0.00182 0.00182 2.09539 R13 2.09934 0.00008 0.00000 -0.00149 -0.00149 2.09785 R14 2.91096 -0.00068 0.00000 0.00165 0.00172 2.91268 R15 2.09641 0.00003 0.00000 -0.00082 -0.00082 2.09559 R16 2.09724 0.00005 0.00000 -0.00018 -0.00018 2.09707 R17 2.65390 0.00088 0.00000 -0.00409 -0.00412 2.64978 R18 2.02682 0.00076 0.00000 -0.00114 -0.00114 2.02568 R19 2.66325 0.00084 0.00000 0.00071 0.00070 2.66395 R20 2.02800 0.00047 0.00000 0.00184 0.00184 2.02984 R21 2.67093 0.00025 0.00000 0.00433 0.00434 2.67527 R22 2.07512 -0.00001 0.00000 0.00024 0.00024 2.07536 R23 2.07370 0.00023 0.00000 0.00031 0.00031 2.07400 R24 2.74525 0.00041 0.00000 0.00092 0.00090 2.74616 R25 2.74490 0.00014 0.00000 -0.00278 -0.00278 2.74212 A1 2.05589 0.00040 0.00000 0.00214 0.00210 2.05799 A2 2.11535 -0.00026 0.00000 -0.00124 -0.00123 2.11411 A3 2.09665 -0.00009 0.00000 0.00011 0.00012 2.09678 A4 2.11226 0.00005 0.00000 -0.00440 -0.00457 2.10769 A5 2.08845 0.00015 0.00000 0.01238 0.01221 2.10066 A6 1.66056 -0.00014 0.00000 -0.00600 -0.00589 1.65467 A7 2.00489 -0.00038 0.00000 0.00419 0.00403 2.00892 A8 1.70679 -0.00005 0.00000 -0.00413 -0.00402 1.70276 A9 1.71535 0.00064 0.00000 -0.01943 -0.01952 1.69584 A10 2.10775 -0.00008 0.00000 -0.00795 -0.00801 2.09973 A11 2.09293 0.00028 0.00000 0.00045 0.00023 2.09316 A12 1.67672 -0.00017 0.00000 0.00268 0.00268 1.67940 A13 2.00460 -0.00033 0.00000 0.00308 0.00326 2.00786 A14 1.71664 -0.00025 0.00000 -0.01540 -0.01547 1.70118 A15 1.68908 0.00076 0.00000 0.02371 0.02369 1.71276 A16 2.06140 0.00004 0.00000 -0.00428 -0.00419 2.05721 A17 2.09707 -0.00012 0.00000 0.00055 0.00049 2.09757 A18 2.11118 0.00011 0.00000 0.00299 0.00295 2.11413 A19 1.92127 0.00015 0.00000 -0.00303 -0.00302 1.91825 A20 1.87656 0.00033 0.00000 0.00824 0.00828 1.88484 A21 1.97225 -0.00047 0.00000 -0.00368 -0.00382 1.96843 A22 1.84831 -0.00016 0.00000 -0.00319 -0.00319 1.84512 A23 1.93240 0.00010 0.00000 -0.00426 -0.00429 1.92811 A24 1.90800 0.00007 0.00000 0.00645 0.00652 1.91452 A25 1.96983 -0.00067 0.00000 -0.00244 -0.00262 1.96721 A26 1.91295 0.00037 0.00000 0.00429 0.00434 1.91729 A27 1.88740 0.00028 0.00000 -0.00166 -0.00161 1.88578 A28 1.93138 0.00012 0.00000 -0.00360 -0.00355 1.92783 A29 1.91321 0.00005 0.00000 0.00243 0.00248 1.91569 A30 1.84435 -0.00012 0.00000 0.00129 0.00126 1.84561 A31 1.88127 -0.00046 0.00000 -0.01420 -0.01434 1.86693 A32 1.53509 0.00047 0.00000 -0.01499 -0.01452 1.52057 A33 1.78230 0.00074 0.00000 0.00577 0.00579 1.78809 A34 2.28934 0.00000 0.00000 0.02237 0.02221 2.31155 A35 1.91044 -0.00041 0.00000 -0.00193 -0.00201 1.90843 A36 1.95138 0.00008 0.00000 -0.00637 -0.00654 1.94485 A37 1.88462 -0.00009 0.00000 0.00929 0.00908 1.89370 A38 1.55427 -0.00008 0.00000 0.00008 -0.00008 1.55419 A39 1.80268 0.00038 0.00000 -0.01498 -0.01484 1.78783 A40 2.28310 0.00017 0.00000 0.01144 0.01152 2.29462 A41 1.90199 -0.00021 0.00000 -0.00022 -0.00024 1.90174 A42 1.94252 -0.00004 0.00000 -0.01021 -0.01022 1.93229 A43 2.02142 0.00006 0.00000 0.00239 0.00239 2.02381 A44 1.88708 0.00008 0.00000 -0.00050 -0.00049 1.88659 A45 1.89015 -0.00002 0.00000 -0.00086 -0.00084 1.88930 A46 1.89754 0.00012 0.00000 -0.00008 -0.00006 1.89748 A47 1.89633 0.00016 0.00000 0.00256 0.00257 1.89891 A48 1.86541 -0.00046 0.00000 -0.00409 -0.00416 1.86125 A49 1.87074 0.00043 0.00000 0.00506 0.00496 1.87570 A50 1.87304 0.00064 0.00000 0.00299 0.00294 1.87598 D1 -2.94966 -0.00013 0.00000 0.02031 0.02025 -2.92941 D2 0.62599 0.00044 0.00000 -0.01306 -0.01314 0.61285 D3 -1.16425 -0.00026 0.00000 0.01061 0.01078 -1.15347 D4 0.00509 0.00015 0.00000 0.02645 0.02637 0.03146 D5 -2.70243 0.00071 0.00000 -0.00691 -0.00702 -2.70946 D6 1.79050 0.00002 0.00000 0.01675 0.01690 1.80740 D7 0.00342 -0.00005 0.00000 0.00358 0.00352 0.00694 D8 2.97071 0.00013 0.00000 -0.00083 -0.00087 2.96984 D9 -2.95342 -0.00031 0.00000 -0.00234 -0.00237 -2.95580 D10 0.01387 -0.00013 0.00000 -0.00676 -0.00677 0.00710 D11 -2.78185 -0.00009 0.00000 0.04202 0.04215 -2.73969 D12 1.49568 -0.00016 0.00000 0.04284 0.04296 1.53864 D13 -0.61136 -0.00019 0.00000 0.03144 0.03151 -0.57985 D14 0.76826 0.00035 0.00000 0.01286 0.01278 0.78104 D15 -1.23739 0.00027 0.00000 0.01367 0.01358 -1.22381 D16 2.93875 0.00024 0.00000 0.00227 0.00213 2.94088 D17 -1.02280 0.00018 0.00000 0.02633 0.02624 -0.99656 D18 -3.02846 0.00010 0.00000 0.02714 0.02704 -3.00141 D19 1.14769 0.00007 0.00000 0.01574 0.01559 1.16328 D20 1.05025 -0.00021 0.00000 -0.02249 -0.02231 1.02795 D21 -1.26874 -0.00029 0.00000 -0.03704 -0.03713 -1.30587 D22 3.06194 -0.00051 0.00000 -0.02754 -0.02751 3.03443 D23 -3.09809 -0.00020 0.00000 -0.02913 -0.02901 -3.12710 D24 0.86610 -0.00028 0.00000 -0.04368 -0.04384 0.82227 D25 -1.08640 -0.00050 0.00000 -0.03418 -0.03422 -1.12062 D26 -1.06176 -0.00046 0.00000 -0.03014 -0.03000 -1.09176 D27 2.90243 -0.00054 0.00000 -0.04469 -0.04482 2.85761 D28 0.94993 -0.00076 0.00000 -0.03519 -0.03520 0.91472 D29 2.95655 0.00001 0.00000 0.00201 0.00199 2.95854 D30 -0.00927 -0.00016 0.00000 0.00672 0.00670 -0.00257 D31 -0.62000 -0.00042 0.00000 -0.00896 -0.00896 -0.62896 D32 2.69736 -0.00059 0.00000 -0.00424 -0.00425 2.69311 D33 1.15020 0.00044 0.00000 0.02064 0.02063 1.17083 D34 -1.81562 0.00027 0.00000 0.02536 0.02534 -1.79028 D35 0.57662 0.00013 0.00000 0.02636 0.02642 0.60304 D36 2.73774 0.00009 0.00000 0.02315 0.02319 2.76094 D37 -1.54289 0.00030 0.00000 0.02602 0.02609 -1.51680 D38 -2.97544 -0.00023 0.00000 0.01341 0.01337 -2.96207 D39 -0.81431 -0.00026 0.00000 0.01019 0.01013 -0.80418 D40 1.18824 -0.00005 0.00000 0.01307 0.01303 1.20127 D41 -1.18658 -0.00020 0.00000 0.00865 0.00865 -1.17792 D42 0.97455 -0.00024 0.00000 0.00544 0.00542 0.97997 D43 2.97710 -0.00003 0.00000 0.00831 0.00832 2.98542 D44 -0.98184 -0.00003 0.00000 -0.02780 -0.02797 -1.00982 D45 1.33926 0.00009 0.00000 -0.01272 -0.01281 1.32646 D46 -2.99481 0.00006 0.00000 -0.02436 -0.02440 -3.01921 D47 -3.11778 0.00015 0.00000 -0.01685 -0.01701 -3.13479 D48 -0.79667 0.00027 0.00000 -0.00177 -0.00184 -0.79852 D49 1.15244 0.00024 0.00000 -0.01340 -0.01344 1.13900 D50 1.13312 0.00036 0.00000 -0.02215 -0.02228 1.11085 D51 -2.82896 0.00049 0.00000 -0.00706 -0.00711 -2.83606 D52 -0.87984 0.00045 0.00000 -0.01870 -0.01870 -0.89854 D53 0.02207 0.00002 0.00000 -0.03552 -0.03549 -0.01342 D54 -2.12886 -0.00007 0.00000 -0.03664 -0.03661 -2.16546 D55 2.12690 -0.00003 0.00000 -0.03755 -0.03755 2.08936 D56 2.18647 -0.00006 0.00000 -0.04550 -0.04551 2.14097 D57 0.03554 -0.00015 0.00000 -0.04662 -0.04662 -0.01108 D58 -1.99188 -0.00011 0.00000 -0.04753 -0.04756 -2.03944 D59 -2.06698 -0.00015 0.00000 -0.04800 -0.04800 -2.11498 D60 2.06528 -0.00024 0.00000 -0.04912 -0.04911 2.01616 D61 0.03785 -0.00020 0.00000 -0.05004 -0.05005 -0.01220 D62 -0.03726 0.00014 0.00000 0.02683 0.02675 -0.01052 D63 -1.86829 0.00025 0.00000 0.01114 0.01112 -1.85717 D64 1.90941 0.00045 0.00000 0.01393 0.01386 1.92327 D65 1.76640 0.00037 0.00000 0.00353 0.00328 1.76968 D66 -0.06462 0.00047 0.00000 -0.01216 -0.01235 -0.07698 D67 -2.57010 0.00067 0.00000 -0.00937 -0.00961 -2.57972 D68 -1.96264 -0.00030 0.00000 0.02808 0.02803 -1.93461 D69 2.48952 -0.00019 0.00000 0.01238 0.01239 2.50191 D70 -0.01596 0.00001 0.00000 0.01518 0.01513 -0.00083 D71 -1.93290 0.00033 0.00000 -0.00943 -0.00927 -1.94217 D72 0.05736 0.00001 0.00000 -0.02346 -0.02349 0.03387 D73 2.73289 -0.00051 0.00000 0.00620 0.00589 2.73879 D74 1.96840 -0.00001 0.00000 0.00266 0.00252 1.97093 D75 -0.03211 -0.00001 0.00000 -0.00052 -0.00050 -0.03260 D76 -2.67009 0.00005 0.00000 -0.00607 -0.00613 -2.67622 D77 -2.10703 0.00021 0.00000 0.02612 0.02614 -2.08089 D78 1.96838 0.00000 0.00000 0.02354 0.02353 1.99192 D79 -0.07560 0.00000 0.00000 0.02276 0.02277 -0.05282 D80 2.09559 -0.00014 0.00000 -0.01702 -0.01702 2.07857 D81 -1.97858 0.00003 0.00000 -0.01292 -0.01290 -1.99148 D82 0.06619 0.00001 0.00000 -0.01388 -0.01387 0.05232 Item Value Threshold Converged? Maximum Force 0.004396 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.089152 0.001800 NO RMS Displacement 0.021135 0.001200 NO Predicted change in Energy=-7.724871D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.801190 0.039571 0.091116 2 6 0 -0.870384 -0.628385 0.878999 3 6 0 -0.775603 2.076465 0.827825 4 6 0 -1.755863 1.443561 0.067126 5 1 0 -2.429149 -0.497724 -0.613213 6 1 0 -0.730977 -1.703757 0.785065 7 1 0 -0.591814 3.144466 0.709664 8 1 0 -2.353021 1.996519 -0.650725 9 6 0 -0.417076 -0.037268 2.187913 10 1 0 0.574243 -0.449476 2.465178 11 1 0 -1.116825 -0.378936 2.979122 12 6 0 -0.372704 1.503223 2.163596 13 1 0 0.638081 1.866247 2.439774 14 1 0 -1.059861 1.910572 2.933894 15 6 0 0.846760 -0.012569 -0.305940 16 6 0 0.867024 1.389472 -0.299124 17 6 0 2.633716 0.651026 0.996161 18 1 0 0.529557 -0.727904 -1.038568 19 1 0 0.623176 2.108129 -1.059292 20 1 0 3.662093 0.634669 0.611077 21 1 0 2.529740 0.644128 2.088718 22 8 0 1.930245 -0.498951 0.453500 23 8 0 1.970453 1.829849 0.470747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390441 0.000000 3 C 2.396562 2.706993 0.000000 4 C 1.404927 2.395031 1.392889 0.000000 5 H 1.085862 2.161832 3.381901 2.164432 0.000000 6 H 2.160119 1.088432 3.780727 3.386952 2.508682 7 H 3.389036 3.786909 1.090122 2.158921 4.288514 8 H 2.164369 3.380591 2.163504 1.085205 2.495687 9 C 2.513610 1.506042 2.538946 2.912550 3.479478 10 H 3.393821 2.152885 3.298998 3.842348 4.301067 11 H 2.997346 2.129196 3.282301 3.494222 3.826379 12 C 2.911705 2.538036 1.508382 2.512345 3.992922 13 H 3.847464 3.306761 2.154315 3.396923 4.931225 14 H 3.483045 3.271818 2.131630 2.986784 4.500757 15 C 2.678061 2.175291 2.877768 3.005518 3.325864 16 C 3.015607 2.911753 2.107177 2.648886 3.811157 17 C 4.567426 3.732202 3.699145 4.556273 5.435284 18 H 2.701404 2.376300 3.612666 3.340803 2.997974 19 H 3.388204 3.670995 2.349213 2.714829 4.038087 20 H 5.520142 4.712795 4.671071 5.504947 6.315412 21 H 4.807584 3.826689 3.816639 4.805447 5.761496 22 O 3.787471 2.835723 3.754264 4.184498 4.488005 23 O 4.192196 3.778880 2.780134 3.767964 5.094022 6 7 8 9 10 6 H 0.000000 7 H 4.850806 0.000000 8 H 4.287723 2.504055 0.000000 9 C 2.200841 3.512717 3.992749 0.000000 10 H 2.469736 4.166286 4.925507 1.108830 0.000000 11 H 2.591895 4.223794 4.510738 1.110134 1.768849 12 C 3.509050 2.203543 3.476407 1.541322 2.191049 13 H 4.166210 2.477855 4.302888 2.190926 2.316742 14 H 4.217702 2.586263 3.811711 2.182600 2.908577 15 C 2.557276 3.614944 3.793931 2.795925 2.818554 16 C 3.646524 2.495168 3.295576 3.141632 3.332989 17 C 4.112265 4.086976 5.421267 3.346842 2.758721 18 H 2.422162 4.394205 3.985243 3.432677 3.515075 19 H 4.445881 2.383150 3.006183 4.028548 4.354954 20 H 4.979716 4.940094 6.295108 4.424651 3.761367 21 H 4.224257 4.230553 5.759763 3.026196 2.271929 22 O 2.939999 4.438568 5.078686 2.954870 2.426528 23 O 4.459023 2.889725 4.469665 3.483544 3.335038 11 12 13 14 15 11 H 0.000000 12 C 2.182045 0.000000 13 H 2.900248 1.108939 0.000000 14 H 2.290663 1.109719 1.768934 0.000000 15 C 3.844675 3.143776 3.333533 4.222582 0.000000 16 C 4.220169 2.759503 2.789496 3.799584 1.402204 17 C 4.365721 3.335822 2.746514 4.357038 2.308471 18 H 4.355937 4.005729 4.340537 5.026755 1.071945 19 H 5.051919 3.427054 3.507448 4.337877 2.261612 20 H 5.428913 4.409568 3.742402 5.414819 3.030832 21 H 3.890619 3.027843 2.279296 3.899159 2.999677 22 O 3.959521 3.498100 3.348004 4.571530 1.409700 23 O 4.549941 2.909090 2.377731 3.905945 2.293564 16 17 18 19 20 16 C 0.000000 17 C 2.311768 0.000000 18 H 2.268026 3.235592 0.000000 19 H 1.074144 3.223400 2.837654 0.000000 20 H 3.034898 1.098234 3.793510 3.767789 0.000000 21 H 3.003657 1.097515 3.957667 3.960840 1.861649 22 O 2.294128 1.453203 2.059275 3.285396 2.075867 23 O 1.415694 1.451070 3.300957 2.057574 2.076005 21 22 23 21 H 0.000000 22 O 2.083258 0.000000 23 O 2.082442 2.329211 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 2.030385 0.691315 -0.703245 2 6 0 1.115345 1.353756 0.107433 3 6 0 1.066147 -1.352757 0.093951 4 6 0 2.008802 -0.713439 -0.707805 5 1 0 2.624582 1.229799 -1.435408 6 1 0 0.954064 2.425253 0.004642 7 1 0 0.897136 -2.425211 -0.004258 8 1 0 2.590808 -1.265658 -1.438554 9 6 0 0.717143 0.772484 1.438493 10 1 0 -0.271238 1.171410 1.744214 11 1 0 1.437282 1.136519 2.200908 12 6 0 0.698889 -0.768726 1.435311 13 1 0 -0.295438 -1.145197 1.750477 14 1 0 1.418819 -1.154026 2.186791 15 6 0 -0.630028 0.693074 -1.010184 16 6 0 -0.625553 -0.708894 -0.984839 17 6 0 -2.359870 0.016545 0.360579 18 1 0 -0.350431 1.403890 -1.762270 19 1 0 -0.395144 -1.433351 -1.743692 20 1 0 -3.400860 0.010264 0.010696 21 1 0 -2.218988 0.039756 1.448767 22 8 0 -1.695429 1.171006 -0.220402 23 8 0 -1.694340 -1.157705 -0.172158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8981137 1.0988027 1.0252813 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4252823853 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999694 0.023893 -0.000618 0.006447 Ang= 2.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.537243721249E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-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 0.000404348 -0.000061999 -0.000289916 2 6 0.001086314 0.000136870 -0.001372968 3 6 0.001264007 -0.000024504 -0.000695655 4 6 -0.001052574 -0.000405155 -0.000595744 5 1 -0.000151656 0.000008150 0.000311683 6 1 -0.000307283 -0.000313308 0.000428178 7 1 -0.000108316 0.000237044 0.000789238 8 1 -0.000159475 0.000078718 0.000213501 9 6 0.000338784 0.000042838 -0.000120082 10 1 -0.000039321 -0.000031993 -0.000116480 11 1 -0.000041902 0.000170328 -0.000019123 12 6 0.000227395 0.000099341 -0.000039618 13 1 -0.000135080 0.000114727 0.000062253 14 1 -0.000140709 -0.000193098 -0.000079037 15 6 -0.001040276 0.000097027 0.001639602 16 6 -0.000297403 0.000542188 0.001015088 17 6 -0.000187216 -0.000107344 -0.000220050 18 1 0.000051140 0.000046092 -0.000282930 19 1 -0.000118624 -0.000157725 -0.000557555 20 1 0.000073570 -0.000011367 0.000103157 21 1 -0.000002138 -0.000005081 -0.000027999 22 8 -0.000079180 -0.000247548 0.000227736 23 8 0.000415597 -0.000014200 -0.000373281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001639602 RMS 0.000463441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001357864 RMS 0.000213178 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 20 21 22 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08094 -0.00126 0.00203 0.00375 0.00476 Eigenvalues --- 0.00994 0.01374 0.01692 0.01748 0.02189 Eigenvalues --- 0.02369 0.02650 0.02871 0.02982 0.03102 Eigenvalues --- 0.03152 0.03268 0.03495 0.03702 0.03858 Eigenvalues --- 0.04139 0.04732 0.05337 0.05775 0.05989 Eigenvalues --- 0.06087 0.06414 0.06625 0.06677 0.07268 Eigenvalues --- 0.08350 0.08782 0.09085 0.09381 0.09461 Eigenvalues --- 0.09626 0.10387 0.11896 0.13882 0.19429 Eigenvalues --- 0.22517 0.23369 0.23921 0.24005 0.25147 Eigenvalues --- 0.25441 0.25833 0.25841 0.25871 0.26357 Eigenvalues --- 0.26501 0.27008 0.28240 0.28836 0.30732 Eigenvalues --- 0.31509 0.32767 0.33077 0.34419 0.42225 Eigenvalues --- 0.45756 0.49799 0.66517 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D73 D35 1 0.56808 0.55912 -0.15741 0.14424 -0.13086 D69 D5 D31 D32 D37 1 0.13021 -0.12895 0.12793 0.12789 -0.12596 RFO step: Lambda0=3.026712614D-05 Lambda=-1.29672679D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06148279 RMS(Int)= 0.00216229 Iteration 2 RMS(Cart)= 0.00247722 RMS(Int)= 0.00064384 Iteration 3 RMS(Cart)= 0.00000466 RMS(Int)= 0.00064383 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62755 0.00004 0.00000 -0.02062 -0.02066 2.60690 R2 2.65493 0.00006 0.00000 0.01113 0.01163 2.66656 R3 2.05198 -0.00012 0.00000 0.00195 0.00195 2.05393 R4 2.05684 0.00023 0.00000 0.00124 0.00124 2.05808 R5 2.84601 -0.00007 0.00000 -0.00457 -0.00467 2.84134 R6 4.11070 -0.00136 0.00000 0.10109 0.10084 4.21155 R7 2.63218 0.00102 0.00000 -0.00128 -0.00076 2.63142 R8 2.06003 0.00013 0.00000 0.00243 0.00243 2.06246 R9 2.85043 -0.00016 0.00000 0.00450 0.00443 2.85486 R10 3.98199 -0.00040 0.00000 -0.02706 -0.02699 3.95500 R11 2.05074 -0.00001 0.00000 -0.00187 -0.00187 2.04887 R12 2.09539 -0.00005 0.00000 0.00415 0.00415 2.09954 R13 2.09785 -0.00004 0.00000 -0.00225 -0.00225 2.09560 R14 2.91268 -0.00010 0.00000 -0.00434 -0.00457 2.90811 R15 2.09559 -0.00007 0.00000 -0.00439 -0.00439 2.09120 R16 2.09707 -0.00004 0.00000 0.00291 0.00291 2.09997 R17 2.64978 0.00018 0.00000 -0.02042 -0.02098 2.62880 R18 2.02568 0.00015 0.00000 -0.00216 -0.00216 2.02352 R19 2.66395 0.00001 0.00000 -0.00735 -0.00762 2.65633 R20 2.02984 0.00032 0.00000 0.00681 0.00681 2.03665 R21 2.67527 0.00005 0.00000 0.00517 0.00525 2.68053 R22 2.07536 0.00003 0.00000 0.00066 0.00066 2.07602 R23 2.07400 -0.00003 0.00000 -0.00030 -0.00030 2.07371 R24 2.74616 -0.00009 0.00000 0.00561 0.00573 2.75189 R25 2.74212 0.00009 0.00000 -0.00270 -0.00235 2.73977 A1 2.05799 0.00016 0.00000 0.02138 0.02048 2.07847 A2 2.11411 -0.00009 0.00000 -0.00465 -0.00450 2.10962 A3 2.09678 -0.00003 0.00000 -0.01098 -0.01082 2.08596 A4 2.10769 -0.00003 0.00000 0.00685 0.00671 2.11440 A5 2.10066 0.00001 0.00000 0.01674 0.01487 2.11553 A6 1.65467 0.00033 0.00000 0.00365 0.00346 1.65813 A7 2.00892 -0.00004 0.00000 -0.00486 -0.00426 2.00466 A8 1.70276 0.00029 0.00000 0.03467 0.03471 1.73747 A9 1.69584 -0.00049 0.00000 -0.08816 -0.08797 1.60787 A10 2.09973 0.00019 0.00000 0.02922 0.02854 2.12827 A11 2.09316 -0.00005 0.00000 -0.02183 -0.02236 2.07080 A12 1.67940 0.00028 0.00000 0.00629 0.00675 1.68615 A13 2.00786 -0.00023 0.00000 -0.02777 -0.02780 1.98006 A14 1.70118 0.00034 0.00000 0.01348 0.01406 1.71524 A15 1.71276 -0.00042 0.00000 0.02858 0.02783 1.74059 A16 2.05721 -0.00026 0.00000 -0.00751 -0.00762 2.04959 A17 2.09757 0.00019 0.00000 0.00258 0.00267 2.10023 A18 2.11413 0.00008 0.00000 0.00558 0.00562 2.11975 A19 1.91825 -0.00009 0.00000 -0.01466 -0.01380 1.90445 A20 1.88484 -0.00001 0.00000 0.01637 0.01676 1.90160 A21 1.96843 0.00015 0.00000 0.00290 0.00088 1.96931 A22 1.84512 0.00007 0.00000 -0.00430 -0.00454 1.84058 A23 1.92811 0.00008 0.00000 0.00146 0.00149 1.92960 A24 1.91452 -0.00021 0.00000 -0.00187 -0.00084 1.91368 A25 1.96721 0.00004 0.00000 0.01056 0.00821 1.97542 A26 1.91729 -0.00006 0.00000 0.00719 0.00767 1.92496 A27 1.88578 0.00003 0.00000 -0.01980 -0.01895 1.86683 A28 1.92783 0.00012 0.00000 0.00404 0.00432 1.93215 A29 1.91569 -0.00017 0.00000 -0.01232 -0.01139 1.90430 A30 1.84561 0.00003 0.00000 0.00962 0.00934 1.85496 A31 1.86693 0.00042 0.00000 0.01028 0.00846 1.87539 A32 1.52057 -0.00021 0.00000 -0.07341 -0.07235 1.44822 A33 1.78809 -0.00017 0.00000 -0.00328 -0.00240 1.78569 A34 2.31155 -0.00014 0.00000 0.01021 0.00916 2.32071 A35 1.90843 0.00009 0.00000 0.01210 0.01139 1.91983 A36 1.94485 0.00000 0.00000 0.01398 0.01302 1.95787 A37 1.89370 -0.00025 0.00000 -0.00223 -0.00390 1.88980 A38 1.55419 0.00030 0.00000 0.05330 0.05460 1.60879 A39 1.78783 0.00022 0.00000 -0.00362 -0.00228 1.78555 A40 2.29462 -0.00020 0.00000 -0.03782 -0.03785 2.25677 A41 1.90174 -0.00006 0.00000 0.00036 -0.00026 1.90148 A42 1.93229 0.00014 0.00000 0.00820 0.00736 1.93966 A43 2.02381 -0.00006 0.00000 -0.00325 -0.00326 2.02054 A44 1.88659 -0.00004 0.00000 0.00363 0.00394 1.89052 A45 1.88930 0.00001 0.00000 0.00228 0.00237 1.89167 A46 1.89748 -0.00001 0.00000 -0.00868 -0.00881 1.88867 A47 1.89891 -0.00003 0.00000 0.00202 0.00210 1.90101 A48 1.86125 0.00016 0.00000 0.00477 0.00434 1.86559 A49 1.87570 -0.00010 0.00000 -0.00848 -0.00990 1.86580 A50 1.87598 -0.00008 0.00000 -0.00592 -0.00652 1.86946 D1 -2.92941 -0.00032 0.00000 -0.01005 -0.01022 -2.93964 D2 0.61285 -0.00015 0.00000 -0.06342 -0.06410 0.54875 D3 -1.15347 0.00022 0.00000 0.03467 0.03473 -1.11874 D4 0.03146 -0.00010 0.00000 0.02487 0.02493 0.05639 D5 -2.70946 0.00006 0.00000 -0.02850 -0.02894 -2.73840 D6 1.80740 0.00044 0.00000 0.06960 0.06989 1.87729 D7 0.00694 0.00007 0.00000 0.01401 0.01398 0.02093 D8 2.96984 0.00016 0.00000 0.01856 0.01870 2.98854 D9 -2.95580 -0.00014 0.00000 -0.02119 -0.02131 -2.97711 D10 0.00710 -0.00004 0.00000 -0.01664 -0.01660 -0.00950 D11 -2.73969 -0.00009 0.00000 0.13018 0.13050 -2.60920 D12 1.53864 -0.00012 0.00000 0.13399 0.13409 1.67274 D13 -0.57985 0.00006 0.00000 0.12320 0.12284 -0.45701 D14 0.78104 0.00007 0.00000 0.07745 0.07772 0.85876 D15 -1.22381 0.00003 0.00000 0.08127 0.08131 -1.14249 D16 2.94088 0.00021 0.00000 0.07048 0.07006 3.01094 D17 -0.99656 0.00000 0.00000 0.08399 0.08302 -0.91355 D18 -3.00141 -0.00003 0.00000 0.08781 0.08661 -2.91480 D19 1.16328 0.00014 0.00000 0.07702 0.07536 1.23864 D20 1.02795 -0.00009 0.00000 -0.08835 -0.08807 0.93988 D21 -1.30587 0.00005 0.00000 -0.07409 -0.07436 -1.38023 D22 3.03443 0.00010 0.00000 -0.07235 -0.07311 2.96132 D23 -3.12710 0.00001 0.00000 -0.07427 -0.07351 3.08258 D24 0.82227 0.00014 0.00000 -0.06000 -0.05980 0.76247 D25 -1.12062 0.00019 0.00000 -0.05827 -0.05855 -1.17917 D26 -1.09176 -0.00008 0.00000 -0.09074 -0.09043 -1.18219 D27 2.85761 0.00006 0.00000 -0.07647 -0.07672 2.78088 D28 0.91472 0.00011 0.00000 -0.07474 -0.07547 0.83925 D29 2.95854 0.00030 0.00000 0.04269 0.04365 3.00219 D30 -0.00257 0.00020 0.00000 0.03844 0.03922 0.03664 D31 -0.62896 0.00000 0.00000 -0.01642 -0.01595 -0.64491 D32 2.69311 -0.00010 0.00000 -0.02067 -0.02038 2.67273 D33 1.17083 -0.00033 0.00000 0.01580 0.01511 1.18594 D34 -1.79028 -0.00043 0.00000 0.01155 0.01068 -1.77960 D35 0.60304 0.00000 0.00000 0.07831 0.07823 0.68127 D36 2.76094 0.00014 0.00000 0.09641 0.09569 2.85662 D37 -1.51680 0.00016 0.00000 0.10074 0.10030 -1.41651 D38 -2.96207 -0.00018 0.00000 0.03611 0.03731 -2.92476 D39 -0.80418 -0.00004 0.00000 0.05421 0.05477 -0.74941 D40 1.20127 -0.00002 0.00000 0.05854 0.05937 1.26064 D41 -1.17792 -0.00006 0.00000 0.05903 0.05969 -1.11824 D42 0.97997 0.00008 0.00000 0.07713 0.07714 1.05711 D43 2.98542 0.00010 0.00000 0.08146 0.08175 3.06717 D44 -1.00982 0.00012 0.00000 -0.06863 -0.06900 -1.07882 D45 1.32646 -0.00004 0.00000 -0.08686 -0.08655 1.23991 D46 -3.01921 0.00018 0.00000 -0.06643 -0.06609 -3.08529 D47 -3.13479 -0.00021 0.00000 -0.10294 -0.10323 3.04516 D48 -0.79852 -0.00037 0.00000 -0.12117 -0.12078 -0.91930 D49 1.13900 -0.00015 0.00000 -0.10075 -0.10032 1.03868 D50 1.11085 0.00004 0.00000 -0.08354 -0.08421 1.02663 D51 -2.83606 -0.00012 0.00000 -0.10177 -0.10177 -2.93783 D52 -0.89854 0.00011 0.00000 -0.08134 -0.08130 -0.97984 D53 -0.01342 -0.00005 0.00000 -0.12121 -0.12155 -0.13497 D54 -2.16546 -0.00009 0.00000 -0.14120 -0.14095 -2.30641 D55 2.08936 -0.00010 0.00000 -0.14796 -0.14805 1.94131 D56 2.14097 0.00000 0.00000 -0.13713 -0.13777 2.00319 D57 -0.01108 -0.00004 0.00000 -0.15713 -0.15717 -0.16825 D58 -2.03944 -0.00005 0.00000 -0.16388 -0.16427 -2.20371 D59 -2.11498 0.00001 0.00000 -0.14261 -0.14292 -2.25790 D60 2.01616 -0.00003 0.00000 -0.16261 -0.16232 1.85384 D61 -0.01220 -0.00003 0.00000 -0.16936 -0.16942 -0.18162 D62 -0.01052 0.00005 0.00000 0.08350 0.08344 0.07293 D63 -1.85717 -0.00001 0.00000 0.03043 0.03139 -1.82578 D64 1.92327 0.00016 0.00000 0.07837 0.07874 2.00201 D65 1.76968 0.00010 0.00000 -0.00725 -0.00801 1.76167 D66 -0.07698 0.00003 0.00000 -0.06032 -0.06007 -0.13704 D67 -2.57972 0.00020 0.00000 -0.01238 -0.01272 -2.59243 D68 -1.93461 0.00000 0.00000 0.07679 0.07673 -1.85788 D69 2.50191 -0.00006 0.00000 0.02372 0.02468 2.52659 D70 -0.00083 0.00011 0.00000 0.07165 0.07203 0.07120 D71 -1.94217 -0.00048 0.00000 -0.09952 -0.09797 -2.04014 D72 0.03387 -0.00005 0.00000 -0.08475 -0.08503 -0.05116 D73 2.73879 -0.00017 0.00000 -0.02077 -0.02035 2.71844 D74 1.97093 -0.00033 0.00000 -0.03336 -0.03442 1.93651 D75 -0.03260 -0.00013 0.00000 -0.02925 -0.02882 -0.06142 D76 -2.67622 0.00012 0.00000 0.02570 0.02667 -2.64955 D77 -2.08089 -0.00010 0.00000 0.05820 0.05816 -2.02273 D78 1.99192 0.00000 0.00000 0.06556 0.06540 2.05732 D79 -0.05282 -0.00003 0.00000 0.06508 0.06513 0.01231 D80 2.07857 0.00014 0.00000 -0.01448 -0.01477 2.06380 D81 -1.99148 0.00005 0.00000 -0.01567 -0.01585 -2.00733 D82 0.05232 0.00010 0.00000 -0.02227 -0.02279 0.02953 Item Value Threshold Converged? Maximum Force 0.001358 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.249287 0.001800 NO RMS Displacement 0.061594 0.001200 NO Predicted change in Energy=-5.817752D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.825804 0.066729 0.088845 2 6 0 -0.940797 -0.642748 0.873990 3 6 0 -0.739438 2.072819 0.821009 4 6 0 -1.741996 1.475057 0.061684 5 1 0 -2.489325 -0.443690 -0.604370 6 1 0 -0.847963 -1.723970 0.782058 7 1 0 -0.525004 3.140969 0.755874 8 1 0 -2.327857 2.044831 -0.650809 9 6 0 -0.403250 -0.068889 2.155572 10 1 0 0.617810 -0.469136 2.333399 11 1 0 -1.017318 -0.439139 3.001501 12 6 0 -0.389020 1.469942 2.161173 13 1 0 0.589945 1.850878 2.509189 14 1 0 -1.143331 1.838063 2.889456 15 6 0 0.871501 -0.018066 -0.262783 16 6 0 0.872952 1.372072 -0.314489 17 6 0 2.649723 0.709614 1.000249 18 1 0 0.542045 -0.773491 -0.946458 19 1 0 0.630525 2.024878 -1.137053 20 1 0 3.668817 0.650748 0.594208 21 1 0 2.574684 0.776045 2.093021 22 8 0 1.914548 -0.469443 0.564392 23 8 0 1.989170 1.858852 0.412953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379510 0.000000 3 C 2.395966 2.723537 0.000000 4 C 1.411081 2.405588 1.392486 0.000000 5 H 1.086892 2.150142 3.380330 2.164190 0.000000 6 H 2.154837 1.089088 3.798540 3.398825 2.501074 7 H 3.404110 3.808326 1.091407 2.176748 4.307970 8 H 2.170722 3.387038 2.165665 1.084215 2.494186 9 C 2.512651 1.503570 2.545780 2.925812 3.479866 10 H 3.361015 2.142259 3.254379 3.809102 4.276146 11 H 3.064819 2.138601 3.337918 3.582154 3.894757 12 C 2.885810 2.534710 1.510726 2.497684 3.965034 13 H 3.857084 3.351897 2.160201 3.401392 4.943804 14 H 3.383315 3.202741 2.120545 2.913154 4.384623 15 C 2.721449 2.228655 2.853337 3.027385 3.404848 16 C 3.024878 2.960011 2.092894 2.643873 3.832223 17 C 4.612407 3.838835 3.657440 4.555656 5.505881 18 H 2.717449 2.351583 3.587147 3.359934 3.068387 19 H 3.372051 3.691825 2.390211 2.714430 4.013857 20 H 5.548634 4.795826 4.637504 5.499088 6.368446 21 H 4.887141 3.982162 3.779291 4.821687 5.865821 22 O 3.808393 2.877304 3.684100 4.171822 4.556398 23 O 4.227385 3.880111 2.767236 3.767265 5.137467 6 7 8 9 10 6 H 0.000000 7 H 4.875718 0.000000 8 H 4.295004 2.535854 0.000000 9 C 2.196271 3.503879 4.005958 0.000000 10 H 2.475835 4.102129 4.889016 1.111028 0.000000 11 H 2.570097 4.254690 4.607275 1.108945 1.766608 12 C 3.509082 2.187622 3.463644 1.538906 2.191664 13 H 4.222570 2.445723 4.305435 2.190202 2.326831 14 H 4.149271 2.575279 3.738894 2.173194 2.955331 15 C 2.637870 3.601026 3.826487 2.734231 2.647261 16 C 3.708024 2.495787 3.287993 3.131496 3.235191 17 C 4.266585 4.006257 5.411571 3.355813 2.701002 18 H 2.413152 4.399946 4.033198 3.318530 3.294820 19 H 4.463494 2.482757 2.998143 4.036574 4.273676 20 H 5.106454 4.880110 6.281213 4.420121 3.686133 21 H 4.436576 4.121758 5.759629 3.096113 2.331869 22 O 3.041822 4.361553 5.079004 2.839804 2.193380 23 O 4.584995 2.842972 4.450045 3.532220 3.314856 11 12 13 14 15 11 H 0.000000 12 C 2.178416 0.000000 13 H 2.840746 1.106616 0.000000 14 H 2.283437 1.111258 1.774545 0.000000 15 C 3.794798 3.111052 3.355005 4.176287 0.000000 16 C 4.224855 2.780477 2.877934 3.814159 1.391100 17 C 4.332647 3.340629 2.796796 4.385174 2.299313 18 H 4.257908 3.944267 4.339482 4.937099 1.070803 19 H 5.090618 3.496530 3.650617 4.403889 2.235181 20 H 5.379849 4.426342 3.819283 5.462110 3.001120 21 H 3.899293 3.044614 2.295136 3.947888 3.013512 22 O 3.812644 3.408423 3.304648 4.481197 1.405669 23 O 4.584791 2.977132 2.520337 3.993252 2.286619 16 17 18 19 20 16 C 0.000000 17 C 2.307445 0.000000 18 H 2.261045 3.229795 0.000000 19 H 1.077746 3.221046 2.806247 0.000000 20 H 3.027029 1.098585 3.765476 3.757222 0.000000 21 H 3.007863 1.097358 3.971286 3.971487 1.859911 22 O 2.290967 1.456238 2.063704 3.281046 2.081629 23 O 1.418475 1.449826 3.297181 2.067849 2.076917 21 22 23 21 H 0.000000 22 O 2.079357 0.000000 23 O 2.082768 2.334408 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 2.079150 0.508195 -0.771799 2 6 0 1.221489 1.343529 -0.086465 3 6 0 0.991820 -1.344062 0.290044 4 6 0 1.980659 -0.885860 -0.576710 5 1 0 2.729890 0.895113 -1.551648 6 1 0 1.137120 2.398383 -0.343909 7 1 0 0.765174 -2.406246 0.397586 8 1 0 2.542523 -1.567760 -1.205076 9 6 0 0.710997 0.983925 1.281310 10 1 0 -0.301178 1.421052 1.418443 11 1 0 1.350020 1.472998 2.044341 12 6 0 0.681592 -0.534878 1.527490 13 1 0 -0.291957 -0.843363 1.953681 14 1 0 1.450464 -0.795354 2.286360 15 6 0 -0.625242 0.574360 -1.068741 16 6 0 -0.641848 -0.806691 -0.902669 17 6 0 -2.377950 0.077061 0.333953 18 1 0 -0.305761 1.209364 -1.869566 19 1 0 -0.426916 -1.583017 -1.618672 20 1 0 -3.406397 0.085975 -0.052188 21 1 0 -2.275830 0.180749 1.421617 22 8 0 -1.642385 1.163507 -0.297877 23 8 0 -1.744011 -1.158680 -0.082053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9121879 1.0969414 1.0163138 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3968130800 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997520 0.069029 0.003218 0.013363 Ang= 8.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.453392004374E-02 A.U. after 16 cycles NFock= 15 Conv=0.70D-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 -0.003619585 -0.000670732 -0.001680954 2 6 -0.002210758 -0.000719311 0.004388891 3 6 -0.006300826 0.000304866 0.002083757 4 6 0.004039329 0.002854301 0.001375053 5 1 0.000441259 0.000144134 -0.000764732 6 1 -0.000054264 0.000255178 -0.000327522 7 1 -0.000346143 -0.000782939 -0.002700741 8 1 0.000304963 -0.000259207 -0.000261318 9 6 0.000428718 -0.000608908 0.001479987 10 1 0.000073714 -0.000234150 0.001698035 11 1 -0.000678769 -0.000212290 -0.000454871 12 6 0.000406578 0.000077848 0.000303178 13 1 0.000134860 -0.000202733 -0.000092369 14 1 0.000619142 0.000469411 0.000629823 15 6 0.001627006 -0.004791411 -0.004743458 16 6 0.004933673 0.002430056 -0.004363855 17 6 0.000880992 -0.000260084 0.001889457 18 1 -0.000271857 -0.000652288 0.000272818 19 1 -0.001199980 0.001786975 0.002697048 20 1 -0.000219489 0.000106586 -0.000115676 21 1 0.000008382 0.000230755 0.000116089 22 8 0.002322227 0.000676068 -0.001561793 23 8 -0.001319171 0.000057876 0.000133153 ------------------------------------------------------------------- Cartesian Forces: Max 0.006300826 RMS 0.001914766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005788645 RMS 0.001009867 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 20 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08292 0.00105 0.00181 0.00278 0.00469 Eigenvalues --- 0.00994 0.01421 0.01649 0.01748 0.02199 Eigenvalues --- 0.02410 0.02646 0.02883 0.02988 0.03099 Eigenvalues --- 0.03146 0.03283 0.03544 0.03690 0.03881 Eigenvalues --- 0.04120 0.04751 0.05501 0.05774 0.05987 Eigenvalues --- 0.06081 0.06410 0.06599 0.06652 0.07209 Eigenvalues --- 0.08346 0.08777 0.09090 0.09382 0.09481 Eigenvalues --- 0.09681 0.10440 0.11840 0.13837 0.19346 Eigenvalues --- 0.22480 0.23354 0.23902 0.23958 0.25147 Eigenvalues --- 0.25443 0.25833 0.25841 0.25870 0.26347 Eigenvalues --- 0.26500 0.27005 0.28177 0.28810 0.30703 Eigenvalues --- 0.31483 0.32722 0.32994 0.34372 0.42250 Eigenvalues --- 0.45808 0.49781 0.66529 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D73 1 0.57081 0.55624 -0.15350 0.13517 0.13249 D5 D31 D35 D32 D37 1 -0.12939 0.12504 -0.12419 0.12282 -0.11619 RFO step: Lambda0=4.036169027D-04 Lambda=-1.79987774D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03477978 RMS(Int)= 0.00081735 Iteration 2 RMS(Cart)= 0.00094638 RMS(Int)= 0.00025128 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00025128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60690 0.00271 0.00000 0.02009 0.02012 2.62702 R2 2.66656 0.00120 0.00000 -0.00945 -0.00911 2.65744 R3 2.05393 0.00015 0.00000 -0.00204 -0.00204 2.05189 R4 2.05808 -0.00023 0.00000 -0.00015 -0.00015 2.05792 R5 2.84134 0.00178 0.00000 0.00343 0.00348 2.84481 R6 4.21155 0.00579 0.00000 -0.07129 -0.07140 4.14015 R7 2.63142 -0.00324 0.00000 0.00163 0.00192 2.63334 R8 2.06246 -0.00067 0.00000 -0.00239 -0.00239 2.06007 R9 2.85486 0.00176 0.00000 -0.00054 -0.00069 2.85417 R10 3.95500 0.00262 0.00000 0.00691 0.00689 3.96189 R11 2.04887 -0.00013 0.00000 0.00097 0.00097 2.04984 R12 2.09954 0.00042 0.00000 -0.00251 -0.00251 2.09703 R13 2.09560 0.00010 0.00000 0.00157 0.00157 2.09717 R14 2.90811 0.00101 0.00000 0.00340 0.00326 2.91137 R15 2.09120 0.00002 0.00000 0.00151 0.00151 2.09271 R16 2.09997 0.00015 0.00000 -0.00108 -0.00108 2.09889 R17 2.62880 0.00417 0.00000 0.02162 0.02133 2.65013 R18 2.02352 0.00037 0.00000 0.00169 0.00169 2.02521 R19 2.65633 0.00127 0.00000 0.00638 0.00623 2.66256 R20 2.03665 -0.00071 0.00000 -0.00517 -0.00517 2.03148 R21 2.68053 -0.00031 0.00000 -0.00674 -0.00665 2.67388 R22 2.07602 -0.00017 0.00000 -0.00064 -0.00064 2.07539 R23 2.07371 0.00013 0.00000 -0.00002 -0.00002 2.07369 R24 2.75189 0.00080 0.00000 -0.00463 -0.00463 2.74726 R25 2.73977 0.00081 0.00000 0.00181 0.00195 2.74172 A1 2.07847 -0.00106 0.00000 -0.01481 -0.01510 2.06337 A2 2.10962 0.00070 0.00000 0.00302 0.00306 2.11268 A3 2.08596 0.00034 0.00000 0.00902 0.00906 2.09502 A4 2.11440 0.00005 0.00000 -0.01096 -0.01093 2.10347 A5 2.11553 0.00002 0.00000 -0.00439 -0.00521 2.11031 A6 1.65813 -0.00137 0.00000 -0.00086 -0.00118 1.65696 A7 2.00466 -0.00013 0.00000 0.00203 0.00187 2.00653 A8 1.73747 -0.00054 0.00000 -0.01453 -0.01464 1.72283 A9 1.60787 0.00221 0.00000 0.05718 0.05743 1.66530 A10 2.12827 -0.00090 0.00000 -0.01993 -0.02020 2.10807 A11 2.07080 0.00044 0.00000 0.01352 0.01334 2.08414 A12 1.68615 -0.00098 0.00000 -0.00936 -0.00926 1.67688 A13 1.98006 0.00070 0.00000 0.01946 0.01949 1.99954 A14 1.71524 -0.00111 0.00000 -0.01119 -0.01119 1.70405 A15 1.74059 0.00167 0.00000 -0.00683 -0.00701 1.73358 A16 2.04959 0.00114 0.00000 0.00353 0.00358 2.05317 A17 2.10023 -0.00066 0.00000 -0.00097 -0.00098 2.09925 A18 2.11975 -0.00043 0.00000 -0.00292 -0.00295 2.11680 A19 1.90445 0.00079 0.00000 0.01170 0.01193 1.91637 A20 1.90160 -0.00013 0.00000 -0.01120 -0.01119 1.89041 A21 1.96931 -0.00074 0.00000 -0.00285 -0.00324 1.96607 A22 1.84058 -0.00035 0.00000 0.00097 0.00096 1.84154 A23 1.92960 -0.00002 0.00000 0.00072 0.00067 1.93027 A24 1.91368 0.00048 0.00000 0.00075 0.00094 1.91462 A25 1.97542 0.00029 0.00000 -0.00414 -0.00477 1.97065 A26 1.92496 0.00037 0.00000 -0.00220 -0.00210 1.92286 A27 1.86683 -0.00035 0.00000 0.00893 0.00920 1.87603 A28 1.93215 -0.00035 0.00000 -0.00131 -0.00119 1.93096 A29 1.90430 0.00018 0.00000 0.00518 0.00540 1.90970 A30 1.85496 -0.00016 0.00000 -0.00612 -0.00620 1.84876 A31 1.87539 -0.00181 0.00000 -0.00976 -0.01020 1.86519 A32 1.44822 0.00075 0.00000 0.04990 0.05023 1.49845 A33 1.78569 0.00180 0.00000 0.01330 0.01347 1.79916 A34 2.32071 0.00074 0.00000 -0.00662 -0.00717 2.31354 A35 1.91983 -0.00108 0.00000 -0.01122 -0.01151 1.90832 A36 1.95787 0.00025 0.00000 -0.00567 -0.00646 1.95141 A37 1.88980 0.00040 0.00000 0.00635 0.00585 1.89565 A38 1.60879 -0.00200 0.00000 -0.04393 -0.04349 1.56531 A39 1.78555 0.00038 0.00000 0.00050 0.00108 1.78664 A40 2.25677 0.00151 0.00000 0.02763 0.02754 2.28432 A41 1.90148 -0.00034 0.00000 0.00111 0.00078 1.90226 A42 1.93966 -0.00034 0.00000 -0.00455 -0.00503 1.93463 A43 2.02054 0.00008 0.00000 0.00263 0.00262 2.02316 A44 1.89052 0.00016 0.00000 -0.00310 -0.00293 1.88759 A45 1.89167 -0.00018 0.00000 -0.00340 -0.00338 1.88829 A46 1.88867 0.00020 0.00000 0.00783 0.00783 1.89650 A47 1.90101 -0.00002 0.00000 -0.00081 -0.00066 1.90035 A48 1.86559 -0.00027 0.00000 -0.00368 -0.00408 1.86151 A49 1.86580 0.00075 0.00000 0.01048 0.00953 1.87534 A50 1.86946 0.00100 0.00000 0.00600 0.00563 1.87509 D1 -2.93964 0.00010 0.00000 -0.00348 -0.00348 -2.94312 D2 0.54875 0.00034 0.00000 0.04213 0.04193 0.59069 D3 -1.11874 -0.00142 0.00000 -0.02407 -0.02420 -1.14294 D4 0.05639 -0.00008 0.00000 -0.02467 -0.02456 0.03183 D5 -2.73840 0.00016 0.00000 0.02094 0.02085 -2.71755 D6 1.87729 -0.00160 0.00000 -0.04526 -0.04528 1.83201 D7 0.02093 -0.00023 0.00000 -0.01025 -0.01026 0.01067 D8 2.98854 0.00000 0.00000 -0.01282 -0.01276 2.97578 D9 -2.97711 -0.00008 0.00000 0.01112 0.01108 -2.96603 D10 -0.00950 0.00014 0.00000 0.00855 0.00859 -0.00091 D11 -2.60920 -0.00016 0.00000 -0.07739 -0.07736 -2.68655 D12 1.67274 -0.00010 0.00000 -0.07879 -0.07877 1.59397 D13 -0.45701 -0.00012 0.00000 -0.06987 -0.06998 -0.52699 D14 0.85876 0.00003 0.00000 -0.03211 -0.03200 0.82676 D15 -1.14249 0.00010 0.00000 -0.03351 -0.03341 -1.17591 D16 3.01094 0.00008 0.00000 -0.02459 -0.02462 2.98632 D17 -0.91355 -0.00041 0.00000 -0.04371 -0.04404 -0.95759 D18 -2.91480 -0.00035 0.00000 -0.04512 -0.04546 -2.96026 D19 1.23864 -0.00037 0.00000 -0.03620 -0.03667 1.20197 D20 0.93988 0.00080 0.00000 0.05019 0.05022 0.99010 D21 -1.38023 0.00000 0.00000 0.04269 0.04273 -1.33750 D22 2.96132 -0.00031 0.00000 0.03983 0.03935 3.00067 D23 3.08258 0.00038 0.00000 0.03553 0.03564 3.11822 D24 0.76247 -0.00042 0.00000 0.02802 0.02816 0.79062 D25 -1.17917 -0.00073 0.00000 0.02516 0.02477 -1.15440 D26 -1.18219 0.00063 0.00000 0.04752 0.04745 -1.13474 D27 2.78088 -0.00016 0.00000 0.04001 0.03996 2.82085 D28 0.83925 -0.00047 0.00000 0.03715 0.03658 0.87583 D29 3.00219 -0.00053 0.00000 -0.03072 -0.03031 2.97188 D30 0.03664 -0.00074 0.00000 -0.02833 -0.02800 0.00864 D31 -0.64491 0.00023 0.00000 0.00460 0.00473 -0.64018 D32 2.67273 0.00003 0.00000 0.00698 0.00704 2.67977 D33 1.18594 0.00172 0.00000 -0.00539 -0.00561 1.18033 D34 -1.77960 0.00152 0.00000 -0.00301 -0.00330 -1.78290 D35 0.68127 -0.00012 0.00000 -0.03499 -0.03507 0.64620 D36 2.85662 -0.00008 0.00000 -0.04152 -0.04177 2.81485 D37 -1.41651 -0.00028 0.00000 -0.04494 -0.04511 -1.46161 D38 -2.92476 0.00014 0.00000 -0.01348 -0.01312 -2.93788 D39 -0.74941 0.00018 0.00000 -0.02001 -0.01982 -0.76923 D40 1.26064 -0.00002 0.00000 -0.02343 -0.02315 1.23749 D41 -1.11824 -0.00010 0.00000 -0.02395 -0.02384 -1.14208 D42 1.05711 -0.00006 0.00000 -0.03047 -0.03054 1.02657 D43 3.06717 -0.00026 0.00000 -0.03390 -0.03388 3.03329 D44 -1.07882 -0.00072 0.00000 0.03183 0.03178 -1.04703 D45 1.23991 0.00013 0.00000 0.04350 0.04366 1.28357 D46 -3.08529 -0.00067 0.00000 0.02784 0.02808 -3.05721 D47 3.04516 0.00072 0.00000 0.05752 0.05739 3.10255 D48 -0.91930 0.00158 0.00000 0.06919 0.06926 -0.85004 D49 1.03868 0.00077 0.00000 0.05353 0.05368 1.09236 D50 1.02663 -0.00013 0.00000 0.04179 0.04162 1.06825 D51 -2.93783 0.00073 0.00000 0.05346 0.05349 -2.88434 D52 -0.97984 -0.00008 0.00000 0.03780 0.03791 -0.94193 D53 -0.13497 0.00040 0.00000 0.06305 0.06286 -0.07211 D54 -2.30641 -0.00004 0.00000 0.07009 0.07010 -2.23631 D55 1.94131 0.00026 0.00000 0.07519 0.07511 2.01642 D56 2.00319 0.00088 0.00000 0.07674 0.07654 2.07974 D57 -0.16825 0.00044 0.00000 0.08378 0.08378 -0.08447 D58 -2.20371 0.00074 0.00000 0.08888 0.08878 -2.11493 D59 -2.25790 0.00072 0.00000 0.07878 0.07865 -2.17925 D60 1.85384 0.00029 0.00000 0.08582 0.08588 1.93973 D61 -0.18162 0.00059 0.00000 0.09092 0.09089 -0.09073 D62 0.07293 -0.00053 0.00000 -0.04343 -0.04354 0.02938 D63 -1.82578 0.00100 0.00000 -0.00386 -0.00346 -1.82925 D64 2.00201 -0.00006 0.00000 -0.03920 -0.03902 1.96299 D65 1.76167 -0.00090 0.00000 0.01567 0.01528 1.77695 D66 -0.13704 0.00063 0.00000 0.05524 0.05536 -0.08169 D67 -2.59243 -0.00042 0.00000 0.01989 0.01980 -2.57263 D68 -1.85788 -0.00120 0.00000 -0.04867 -0.04871 -1.90660 D69 2.52659 0.00033 0.00000 -0.00909 -0.00864 2.51796 D70 0.07120 -0.00072 0.00000 -0.04444 -0.04419 0.02701 D71 -2.04014 0.00216 0.00000 0.07411 0.07463 -1.96551 D72 -0.05116 0.00057 0.00000 0.06511 0.06500 0.01383 D73 2.71844 0.00057 0.00000 0.01515 0.01537 2.73381 D74 1.93651 0.00103 0.00000 0.01228 0.01205 1.94855 D75 -0.06142 0.00053 0.00000 0.00443 0.00461 -0.05681 D76 -2.64955 -0.00112 0.00000 -0.03729 -0.03673 -2.68628 D77 -2.02273 0.00010 0.00000 -0.05264 -0.05270 -2.07543 D78 2.05732 -0.00024 0.00000 -0.05899 -0.05915 1.99817 D79 0.01231 -0.00017 0.00000 -0.06010 -0.06022 -0.04791 D80 2.06380 -0.00022 0.00000 0.02739 0.02722 2.09103 D81 -2.00733 -0.00025 0.00000 0.02785 0.02778 -1.97954 D82 0.02953 -0.00017 0.00000 0.03466 0.03445 0.06398 Item Value Threshold Converged? Maximum Force 0.005789 0.000450 NO RMS Force 0.001010 0.000300 NO Maximum Displacement 0.159513 0.001800 NO RMS Displacement 0.034741 0.001200 NO Predicted change in Energy=-8.607906D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.810399 0.055888 0.087676 2 6 0 -0.896209 -0.631774 0.877558 3 6 0 -0.753049 2.074086 0.826835 4 6 0 -1.744266 1.460382 0.063484 5 1 0 -2.453517 -0.470048 -0.611450 6 1 0 -0.788865 -1.711647 0.786525 7 1 0 -0.551959 3.140823 0.726604 8 1 0 -2.333330 2.023392 -0.652516 9 6 0 -0.408099 -0.052138 2.178340 10 1 0 0.596178 -0.458972 2.417810 11 1 0 -1.074392 -0.409003 2.990929 12 6 0 -0.380528 1.488212 2.168165 13 1 0 0.611849 1.862907 2.486218 14 1 0 -1.106082 1.875448 2.914653 15 6 0 0.855644 -0.024633 -0.289620 16 6 0 0.865350 1.377582 -0.309454 17 6 0 2.639583 0.678845 0.994817 18 1 0 0.536940 -0.757421 -1.003751 19 1 0 0.609187 2.072009 -1.089071 20 1 0 3.667875 0.650029 0.610200 21 1 0 2.536570 0.705788 2.086987 22 8 0 1.934260 -0.487719 0.489690 23 8 0 1.977876 1.840891 0.431982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390157 0.000000 3 C 2.395301 2.710119 0.000000 4 C 1.406258 2.399799 1.393502 0.000000 5 H 1.085812 2.160673 3.381253 2.164517 0.000000 6 H 2.157800 1.089006 3.786116 3.390773 2.503391 7 H 3.392452 3.791278 1.090143 2.164534 4.294730 8 H 2.166198 3.384724 2.165257 1.084728 2.496673 9 C 2.519720 1.505411 2.542909 2.923298 3.484438 10 H 3.389133 2.151617 3.281463 3.834638 4.298509 11 H 3.030958 2.132536 3.309425 3.537409 3.857829 12 C 2.902502 2.534943 1.510360 2.508035 3.982252 13 H 3.858187 3.329484 2.158957 3.403372 4.943146 14 H 3.434918 3.237278 2.126752 2.951055 4.444136 15 C 2.693812 2.190871 2.870363 3.014877 3.354477 16 C 3.010685 2.923970 2.096542 2.637430 3.810488 17 C 4.584029 3.772704 3.672174 4.549320 5.462574 18 H 2.713427 2.368338 3.610062 3.355822 3.029739 19 H 3.362124 3.666646 2.350827 2.690950 4.008782 20 H 5.535117 4.748196 4.649671 5.499713 6.341801 21 H 4.828639 3.877598 3.779129 4.794740 5.793542 22 O 3.805206 2.860551 3.728021 4.184292 4.523871 23 O 4.201882 3.817457 2.769159 3.759644 5.105530 6 7 8 9 10 6 H 0.000000 7 H 4.858619 0.000000 8 H 4.290306 2.514738 0.000000 9 C 2.199113 3.510447 4.003509 0.000000 10 H 2.479643 4.139677 4.916407 1.109699 0.000000 11 H 2.576393 4.242802 4.558088 1.109775 1.766852 12 C 3.509240 2.199684 3.472189 1.540631 2.192670 13 H 4.198618 2.466527 4.307143 2.191456 2.322940 14 H 4.182919 2.587621 3.775278 2.178286 2.931563 15 C 2.590080 3.610287 3.807316 2.772837 2.754297 16 C 3.671639 2.488213 3.281206 3.139250 3.298993 17 C 4.184745 4.039705 5.408454 3.350138 2.737707 18 H 2.423508 4.401833 4.011824 3.393556 3.435064 19 H 4.448422 2.405682 2.975122 4.027759 4.324841 20 H 5.046893 4.901490 6.284508 4.423309 3.732648 21 H 4.312043 4.161616 5.740809 3.042018 2.287189 22 O 3.000253 4.404967 5.081598 2.920259 2.347113 23 O 4.516755 2.859492 4.449263 3.510869 3.337959 11 12 13 14 15 11 H 0.000000 12 C 2.181241 0.000000 13 H 2.873972 1.107414 0.000000 14 H 2.285944 1.110687 1.770593 0.000000 15 C 3.825543 3.139670 3.365638 4.210231 0.000000 16 C 4.224573 2.775437 2.848787 3.811730 1.402389 17 C 4.354478 3.339594 2.781723 4.375801 2.308051 18 H 4.321487 3.993203 4.364815 4.998541 1.071697 19 H 5.063226 3.453975 3.581399 4.360114 2.257381 20 H 5.410962 4.418073 3.785474 5.440848 3.028777 21 H 3.885732 3.021297 2.280978 3.914339 3.001214 22 O 3.913359 3.475604 3.355643 4.550680 1.408966 23 O 4.574557 2.949709 2.467063 3.959248 2.293533 16 17 18 19 20 16 C 0.000000 17 C 2.310251 0.000000 18 H 2.268951 3.237011 0.000000 19 H 1.075012 3.225833 2.831637 0.000000 20 H 3.037967 1.098247 3.793218 3.776919 0.000000 21 H 2.997868 1.097348 3.961333 3.958372 1.861145 22 O 2.293588 1.453790 2.062913 3.286413 2.077116 23 O 1.414955 1.450858 3.299826 2.059206 2.075093 21 22 23 21 H 0.000000 22 O 2.082929 0.000000 23 O 2.083179 2.329732 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 2.048421 0.608883 -0.747088 2 6 0 1.156070 1.352387 0.016749 3 6 0 1.031978 -1.349670 0.184783 4 6 0 1.992252 -0.793428 -0.658019 5 1 0 2.663633 1.080992 -1.507097 6 1 0 1.037473 2.421114 -0.155563 7 1 0 0.835794 -2.421980 0.176026 8 1 0 2.561201 -1.408437 -1.347001 9 6 0 0.716410 0.875158 1.375136 10 1 0 -0.282331 1.294688 1.615853 11 1 0 1.406894 1.298550 2.133799 12 6 0 0.700290 -0.661279 1.487583 13 1 0 -0.277940 -1.014533 1.867903 14 1 0 1.453468 -0.984583 2.237131 15 6 0 -0.629337 0.646042 -1.038388 16 6 0 -0.628983 -0.753371 -0.947084 17 6 0 -2.363658 0.037637 0.357703 18 1 0 -0.340432 1.321553 -1.818614 19 1 0 -0.393871 -1.506071 -1.677710 20 1 0 -3.404489 0.030804 0.007317 21 1 0 -2.223785 0.097774 1.444437 22 8 0 -1.684654 1.164025 -0.261740 23 8 0 -1.712381 -1.162029 -0.133852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8993380 1.0969127 1.0224478 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2990547687 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999263 -0.037330 -0.003127 -0.008318 Ang= -4.40 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) = -0.530877571930E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-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 0.000500435 0.000044550 0.000882452 2 6 0.000084072 0.000490763 -0.001116321 3 6 0.000649895 -0.000469171 0.000181385 4 6 -0.000194545 -0.000976787 -0.000159514 5 1 0.000066441 -0.000031131 0.000047444 6 1 0.000218078 0.000094505 0.000039364 7 1 -0.000221001 0.000127554 -0.000096285 8 1 -0.000037098 0.000049441 0.000077392 9 6 -0.000178008 0.000045864 -0.000071881 10 1 -0.000080201 -0.000034940 0.000007851 11 1 -0.000257766 0.000128358 -0.000136393 12 6 -0.000141093 0.000313771 -0.000272200 13 1 0.000110372 -0.000066719 -0.000310472 14 1 0.000274218 0.000092485 0.000181983 15 6 -0.001127871 0.000598226 0.000523953 16 6 -0.000308849 -0.000257676 0.000462856 17 6 -0.000073087 0.000067200 -0.000169833 18 1 0.000340794 -0.000029835 0.000011299 19 1 0.000167748 0.000123250 -0.000232917 20 1 0.000043893 -0.000026039 0.000059631 21 1 -0.000064929 0.000008564 0.000039627 22 8 -0.000099471 -0.000397195 -0.000339013 23 8 0.000327972 0.000104960 0.000389593 ------------------------------------------------------------------- Cartesian Forces: Max 0.001127871 RMS 0.000341297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001024665 RMS 0.000167643 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 20 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08256 0.00082 0.00206 0.00293 0.00490 Eigenvalues --- 0.00996 0.01430 0.01646 0.01773 0.02208 Eigenvalues --- 0.02419 0.02648 0.02914 0.02998 0.03101 Eigenvalues --- 0.03156 0.03333 0.03546 0.03742 0.03890 Eigenvalues --- 0.04133 0.04763 0.05571 0.05775 0.05990 Eigenvalues --- 0.06113 0.06415 0.06614 0.06666 0.07245 Eigenvalues --- 0.08350 0.08791 0.09091 0.09386 0.09472 Eigenvalues --- 0.09653 0.10541 0.11904 0.13885 0.19595 Eigenvalues --- 0.22508 0.23394 0.23930 0.24009 0.25148 Eigenvalues --- 0.25451 0.25834 0.25842 0.25872 0.26356 Eigenvalues --- 0.26501 0.27011 0.28277 0.28842 0.30727 Eigenvalues --- 0.31511 0.32796 0.33079 0.34481 0.42369 Eigenvalues --- 0.45951 0.49867 0.66607 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D5 D73 1 -0.57322 -0.55844 0.15895 0.13440 -0.13258 D69 D32 D31 D35 D13 1 -0.13085 -0.12649 -0.12518 0.11755 -0.11151 RFO step: Lambda0=6.092837415D-06 Lambda=-2.74864617D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02871930 RMS(Int)= 0.00069560 Iteration 2 RMS(Cart)= 0.00079950 RMS(Int)= 0.00019441 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00019441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62702 -0.00102 0.00000 -0.01014 -0.01013 2.61689 R2 2.65744 -0.00052 0.00000 0.00046 0.00043 2.65787 R3 2.05189 -0.00005 0.00000 0.00014 0.00014 2.05203 R4 2.05792 -0.00008 0.00000 -0.00053 -0.00053 2.05740 R5 2.84481 -0.00022 0.00000 0.00469 0.00467 2.84948 R6 4.14015 -0.00067 0.00000 -0.03880 -0.03869 4.10145 R7 2.63334 0.00026 0.00000 -0.00614 -0.00617 2.62716 R8 2.06007 0.00009 0.00000 0.00091 0.00091 2.06099 R9 2.85417 -0.00057 0.00000 -0.00868 -0.00869 2.84548 R10 3.96189 -0.00048 0.00000 0.05800 0.05793 4.01982 R11 2.04984 -0.00001 0.00000 0.00079 0.00079 2.05063 R12 2.09703 -0.00006 0.00000 -0.00195 -0.00195 2.09507 R13 2.09717 0.00001 0.00000 0.00047 0.00047 2.09764 R14 2.91137 -0.00012 0.00000 0.00158 0.00155 2.91292 R15 2.09271 -0.00001 0.00000 0.00282 0.00282 2.09553 R16 2.09889 -0.00002 0.00000 -0.00178 -0.00178 2.09711 R17 2.65013 -0.00040 0.00000 -0.00867 -0.00855 2.64158 R18 2.02521 -0.00009 0.00000 0.00170 0.00170 2.02691 R19 2.66256 -0.00018 0.00000 0.00426 0.00428 2.66684 R20 2.03148 0.00021 0.00000 -0.00042 -0.00042 2.03105 R21 2.67388 0.00036 0.00000 0.00136 0.00138 2.67526 R22 2.07539 0.00002 0.00000 -0.00028 -0.00028 2.07510 R23 2.07369 0.00005 0.00000 0.00123 0.00123 2.07491 R24 2.74726 0.00010 0.00000 -0.00201 -0.00206 2.74521 R25 2.74172 -0.00001 0.00000 0.00241 0.00236 2.74408 A1 2.06337 0.00018 0.00000 -0.00153 -0.00170 2.06167 A2 2.11268 -0.00016 0.00000 0.00129 0.00137 2.11404 A3 2.09502 -0.00003 0.00000 -0.00010 0.00000 2.09502 A4 2.10347 0.00001 0.00000 0.00970 0.00968 2.11315 A5 2.11031 -0.00004 0.00000 -0.01443 -0.01483 2.09548 A6 1.65696 0.00024 0.00000 0.00862 0.00897 1.66592 A7 2.00653 0.00002 0.00000 -0.00114 -0.00085 2.00568 A8 1.72283 -0.00002 0.00000 -0.01202 -0.01203 1.71080 A9 1.66530 -0.00021 0.00000 0.01839 0.01826 1.68356 A10 2.10807 0.00006 0.00000 -0.00356 -0.00365 2.10442 A11 2.08414 -0.00005 0.00000 0.01394 0.01353 2.09767 A12 1.67688 0.00013 0.00000 0.00007 0.00036 1.67724 A13 1.99954 -0.00003 0.00000 0.00141 0.00151 2.00106 A14 1.70405 0.00002 0.00000 0.00454 0.00459 1.70864 A15 1.73358 -0.00013 0.00000 -0.03158 -0.03173 1.70185 A16 2.05317 -0.00007 0.00000 0.00529 0.00507 2.05824 A17 2.09925 0.00007 0.00000 -0.00109 -0.00097 2.09828 A18 2.11680 -0.00001 0.00000 -0.00305 -0.00296 2.11384 A19 1.91637 -0.00011 0.00000 -0.00094 -0.00062 1.91576 A20 1.89041 -0.00002 0.00000 -0.00742 -0.00704 1.88337 A21 1.96607 0.00009 0.00000 0.00587 0.00476 1.97083 A22 1.84154 0.00009 0.00000 0.00832 0.00815 1.84969 A23 1.93027 -0.00001 0.00000 -0.00277 -0.00248 1.92779 A24 1.91462 -0.00004 0.00000 -0.00306 -0.00268 1.91194 A25 1.97065 -0.00016 0.00000 -0.00208 -0.00321 1.96744 A26 1.92286 -0.00006 0.00000 -0.00630 -0.00591 1.91695 A27 1.87603 0.00014 0.00000 0.01131 0.01158 1.88762 A28 1.93096 0.00013 0.00000 -0.00183 -0.00164 1.92932 A29 1.90970 -0.00001 0.00000 0.00485 0.00526 1.91496 A30 1.84876 -0.00003 0.00000 -0.00568 -0.00581 1.84294 A31 1.86519 0.00010 0.00000 0.01643 0.01630 1.88149 A32 1.49845 0.00004 0.00000 0.01032 0.01017 1.50862 A33 1.79916 -0.00013 0.00000 -0.00657 -0.00657 1.79260 A34 2.31354 0.00002 0.00000 0.00555 0.00534 2.31888 A35 1.90832 0.00013 0.00000 0.00161 0.00155 1.90987 A36 1.95141 -0.00019 0.00000 -0.01967 -0.01970 1.93171 A37 1.89565 -0.00007 0.00000 -0.01496 -0.01511 1.88053 A38 1.56531 0.00017 0.00000 -0.01131 -0.01116 1.55415 A39 1.78664 -0.00007 0.00000 0.00451 0.00457 1.79121 A40 2.28432 -0.00017 0.00000 0.00693 0.00677 2.29109 A41 1.90226 0.00010 0.00000 0.00183 0.00176 1.90402 A42 1.93463 0.00005 0.00000 0.00615 0.00602 1.94064 A43 2.02316 0.00000 0.00000 -0.00107 -0.00107 2.02210 A44 1.88759 -0.00001 0.00000 0.00246 0.00249 1.89008 A45 1.88829 0.00001 0.00000 0.00102 0.00106 1.88935 A46 1.89650 -0.00005 0.00000 -0.00099 -0.00101 1.89549 A47 1.90035 -0.00004 0.00000 -0.00195 -0.00198 1.89837 A48 1.86151 0.00010 0.00000 0.00070 0.00067 1.86218 A49 1.87534 -0.00008 0.00000 -0.00194 -0.00188 1.87345 A50 1.87509 -0.00026 0.00000 -0.00183 -0.00177 1.87331 D1 -2.94312 0.00003 0.00000 0.00022 -0.00001 -2.94313 D2 0.59069 0.00006 0.00000 0.01797 0.01770 0.60838 D3 -1.14294 0.00016 0.00000 -0.00641 -0.00638 -1.14933 D4 0.03183 -0.00003 0.00000 -0.00212 -0.00222 0.02961 D5 -2.71755 -0.00001 0.00000 0.01563 0.01548 -2.70207 D6 1.83201 0.00010 0.00000 -0.00875 -0.00860 1.82341 D7 0.01067 -0.00003 0.00000 0.00135 0.00138 0.01204 D8 2.97578 -0.00005 0.00000 0.00823 0.00837 2.98415 D9 -2.96603 0.00005 0.00000 0.00353 0.00343 -2.96260 D10 -0.00091 0.00003 0.00000 0.01040 0.01042 0.00951 D11 -2.68655 -0.00010 0.00000 -0.06638 -0.06623 -2.75278 D12 1.59397 -0.00014 0.00000 -0.07169 -0.07171 1.52225 D13 -0.52699 -0.00014 0.00000 -0.06648 -0.06651 -0.59350 D14 0.82676 -0.00008 0.00000 -0.05208 -0.05206 0.77470 D15 -1.17591 -0.00011 0.00000 -0.05740 -0.05755 -1.23345 D16 2.98632 -0.00011 0.00000 -0.05219 -0.05234 2.93398 D17 -0.95759 0.00004 0.00000 -0.04753 -0.04748 -1.00507 D18 -2.96026 0.00001 0.00000 -0.05285 -0.05297 -3.01322 D19 1.20197 0.00001 0.00000 -0.04764 -0.04776 1.15421 D20 0.99010 0.00000 0.00000 0.00466 0.00486 0.99496 D21 -1.33750 -0.00006 0.00000 -0.00789 -0.00793 -1.34542 D22 3.00067 0.00014 0.00000 0.01011 0.01015 3.01082 D23 3.11822 0.00006 0.00000 0.01431 0.01450 3.13271 D24 0.79062 0.00001 0.00000 0.00176 0.00171 0.79233 D25 -1.15440 0.00020 0.00000 0.01976 0.01979 -1.13461 D26 -1.13474 0.00003 0.00000 0.01497 0.01529 -1.11946 D27 2.82085 -0.00002 0.00000 0.00242 0.00250 2.82335 D28 0.87583 0.00017 0.00000 0.02042 0.02058 0.89641 D29 2.97188 -0.00002 0.00000 -0.00993 -0.00972 2.96216 D30 0.00864 -0.00001 0.00000 -0.01709 -0.01700 -0.00836 D31 -0.64018 -0.00005 0.00000 0.01904 0.01934 -0.62084 D32 2.67977 -0.00004 0.00000 0.01187 0.01206 2.69183 D33 1.18033 -0.00014 0.00000 -0.01450 -0.01451 1.16583 D34 -1.78290 -0.00012 0.00000 -0.02167 -0.02178 -1.80469 D35 0.64620 -0.00010 0.00000 -0.06958 -0.06952 0.57668 D36 2.81485 -0.00010 0.00000 -0.07829 -0.07843 2.73642 D37 -1.46161 -0.00009 0.00000 -0.08204 -0.08205 -1.54366 D38 -2.93788 -0.00011 0.00000 -0.04390 -0.04369 -2.98157 D39 -0.76923 -0.00010 0.00000 -0.05261 -0.05260 -0.82183 D40 1.23749 -0.00010 0.00000 -0.05636 -0.05621 1.18128 D41 -1.14208 -0.00016 0.00000 -0.05436 -0.05406 -1.19614 D42 1.02657 -0.00016 0.00000 -0.06308 -0.06297 0.96360 D43 3.03329 -0.00015 0.00000 -0.06682 -0.06659 2.96670 D44 -1.04703 0.00030 0.00000 0.01384 0.01370 -1.03333 D45 1.28357 0.00017 0.00000 0.01160 0.01170 1.29527 D46 -3.05721 0.00025 0.00000 0.01563 0.01561 -3.04160 D47 3.10255 0.00020 0.00000 0.01654 0.01641 3.11896 D48 -0.85004 0.00007 0.00000 0.01430 0.01441 -0.83563 D49 1.09236 0.00015 0.00000 0.01833 0.01832 1.11069 D50 1.06825 0.00025 0.00000 0.02126 0.02094 1.08919 D51 -2.88434 0.00013 0.00000 0.01901 0.01894 -2.86540 D52 -0.94193 0.00021 0.00000 0.02305 0.02285 -0.91908 D53 -0.07211 0.00006 0.00000 0.08587 0.08594 0.01383 D54 -2.23631 0.00017 0.00000 0.09707 0.09726 -2.13905 D55 2.01642 0.00014 0.00000 0.10215 0.10216 2.11858 D56 2.07974 -0.00002 0.00000 0.08683 0.08672 2.16646 D57 -0.08447 0.00009 0.00000 0.09804 0.09805 0.01358 D58 -2.11493 0.00005 0.00000 0.10311 0.10295 -2.01198 D59 -2.17925 0.00006 0.00000 0.09353 0.09361 -2.08565 D60 1.93973 0.00016 0.00000 0.10474 0.10493 2.04466 D61 -0.09073 0.00013 0.00000 0.10981 0.10983 0.01910 D62 0.02938 -0.00001 0.00000 -0.00702 -0.00702 0.02236 D63 -1.82925 -0.00009 0.00000 0.02024 0.02028 -1.80897 D64 1.96299 -0.00009 0.00000 -0.00829 -0.00832 1.95467 D65 1.77695 0.00016 0.00000 0.02664 0.02672 1.80366 D66 -0.08169 0.00008 0.00000 0.05390 0.05401 -0.02767 D67 -2.57263 0.00009 0.00000 0.02537 0.02542 -2.54721 D68 -1.90660 0.00002 0.00000 -0.00825 -0.00822 -1.91482 D69 2.51796 -0.00006 0.00000 0.01900 0.01907 2.53703 D70 0.02701 -0.00005 0.00000 -0.00952 -0.00952 0.01749 D71 -1.96551 -0.00005 0.00000 -0.00946 -0.00933 -1.97484 D72 0.01383 0.00006 0.00000 0.00666 0.00661 0.02044 D73 2.73381 0.00000 0.00000 -0.01352 -0.01330 2.72051 D74 1.94855 -0.00005 0.00000 -0.00548 -0.00561 1.94294 D75 -0.05681 0.00003 0.00000 0.00854 0.00859 -0.04822 D76 -2.68628 0.00012 0.00000 -0.01458 -0.01455 -2.70083 D77 -2.07543 -0.00011 0.00000 -0.00410 -0.00407 -2.07950 D78 1.99817 -0.00007 0.00000 -0.00375 -0.00373 1.99444 D79 -0.04791 -0.00005 0.00000 -0.00134 -0.00126 -0.04916 D80 2.09103 0.00005 0.00000 -0.00066 -0.00067 2.09035 D81 -1.97954 0.00003 0.00000 -0.00260 -0.00261 -1.98215 D82 0.06398 0.00001 0.00000 -0.00438 -0.00444 0.05953 Item Value Threshold Converged? Maximum Force 0.001025 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.155436 0.001800 NO RMS Displacement 0.028755 0.001200 NO Predicted change in Energy=-1.578167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804327 0.043859 0.084957 2 6 0 -0.880292 -0.632540 0.863615 3 6 0 -0.779186 2.075891 0.834976 4 6 0 -1.759509 1.449585 0.073753 5 1 0 -2.439954 -0.485311 -0.618681 6 1 0 -0.748062 -1.709216 0.770817 7 1 0 -0.595569 3.145936 0.731267 8 1 0 -2.365503 2.009803 -0.630854 9 6 0 -0.427631 -0.047822 2.177733 10 1 0 0.555706 -0.475401 2.459448 11 1 0 -1.140447 -0.378135 2.961915 12 6 0 -0.359765 1.492005 2.158033 13 1 0 0.661060 1.839833 2.416110 14 1 0 -1.023828 1.906174 2.944807 15 6 0 0.852064 -0.014234 -0.288452 16 6 0 0.873675 1.383280 -0.311019 17 6 0 2.638318 0.673164 1.000263 18 1 0 0.552870 -0.751030 -1.008228 19 1 0 0.609714 2.084025 -1.082024 20 1 0 3.668500 0.640783 0.621456 21 1 0 2.530350 0.698681 2.092640 22 8 0 1.928678 -0.487800 0.491423 23 8 0 1.983757 1.841396 0.438659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384798 0.000000 3 C 2.396371 2.710469 0.000000 4 C 1.406485 2.394191 1.390234 0.000000 5 H 1.085886 2.156716 3.380979 2.164785 0.000000 6 H 2.158557 1.088727 3.785778 3.389239 2.508216 7 H 3.391415 3.791499 1.090627 2.159788 4.290695 8 H 2.166158 3.379537 2.160886 1.085147 2.496254 9 C 2.506673 1.507881 2.537074 2.905659 3.472862 10 H 3.387860 2.152549 3.306045 3.841527 4.295225 11 H 2.982566 2.129617 3.267509 3.473510 3.810626 12 C 2.912307 2.541685 1.505761 2.511037 3.993383 13 H 3.839001 3.301308 2.151747 3.390882 4.922656 14 H 3.500877 3.285885 2.130737 2.998775 4.519188 15 C 2.683137 2.170396 2.879529 3.015671 3.341908 16 C 3.020355 2.918852 2.127196 2.661973 3.816599 17 C 4.579400 3.755549 3.697877 4.560935 5.454529 18 H 2.717219 2.360463 3.628120 3.370532 3.029744 19 H 3.369231 3.658600 2.367277 2.711374 4.014554 20 H 5.531364 4.729852 4.678358 5.515198 6.333975 21 H 4.821723 3.862012 3.798875 4.800276 5.784205 22 O 3.792519 2.837214 3.744738 4.186960 4.507470 23 O 4.207829 3.808375 2.801055 3.781363 5.108889 6 7 8 9 10 6 H 0.000000 7 H 4.857706 0.000000 8 H 4.290909 2.505761 0.000000 9 C 2.200527 3.510065 3.984637 0.000000 10 H 2.464465 4.174460 4.925410 1.108666 0.000000 11 H 2.593579 4.206156 4.484529 1.110024 1.771685 12 C 3.510408 2.196987 3.474045 1.541448 2.190805 13 H 4.157928 2.474614 4.298018 2.192103 2.318035 14 H 4.227686 2.572970 3.820495 2.182190 2.898690 15 C 2.560356 3.622449 3.816635 2.778636 2.802045 16 C 3.655671 2.520316 3.314679 3.152038 3.351311 17 C 4.146800 4.079826 5.430043 3.362485 2.790285 18 H 2.403236 4.419400 4.035036 3.406792 3.478614 19 H 4.434552 2.422475 3.010146 4.030741 4.369851 20 H 5.005080 4.946729 6.312819 4.435591 3.783327 21 H 4.277052 4.196875 5.753767 3.051912 2.326421 22 O 2.955479 4.430957 5.092889 2.930770 2.399651 23 O 4.492216 2.905231 4.481995 3.522544 3.389759 11 12 13 14 15 11 H 0.000000 12 C 2.180163 0.000000 13 H 2.909074 1.108905 0.000000 14 H 2.287348 1.109743 1.767136 0.000000 15 C 3.829805 3.118105 3.284616 4.202488 0.000000 16 C 4.227454 2.762140 2.773243 3.804516 1.397863 17 C 4.385472 3.316540 2.697275 4.325839 2.307380 18 H 4.332251 3.986141 4.295389 5.017290 1.072597 19 H 5.047646 3.433416 3.507023 4.349191 2.256364 20 H 5.444438 4.394606 3.701783 5.386754 3.031384 21 H 3.922999 2.997734 2.213845 3.849210 2.999082 22 O 3.941431 3.454590 3.275538 4.524102 1.411229 23 O 4.588440 2.927528 2.379043 3.915424 2.291894 16 17 18 19 20 16 C 0.000000 17 C 2.310344 0.000000 18 H 2.268104 3.226679 0.000000 19 H 1.074787 3.231359 2.836585 0.000000 20 H 3.038397 1.098097 3.781556 3.786947 0.000000 21 H 2.998471 1.097996 3.953160 3.960620 1.860945 22 O 2.293008 1.452702 2.052094 3.290849 2.077881 23 O 1.415687 1.452107 3.295693 2.063817 2.076835 21 22 23 21 H 0.000000 22 O 2.081740 0.000000 23 O 2.083318 2.330444 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 2.043131 0.640031 -0.729181 2 6 0 1.139069 1.350883 0.042198 3 6 0 1.056784 -1.355885 0.157403 4 6 0 2.008192 -0.764599 -0.665977 5 1 0 2.652532 1.135379 -1.479122 6 1 0 0.996182 2.420500 -0.102127 7 1 0 0.877781 -2.430896 0.115246 8 1 0 2.595855 -1.357358 -1.359398 9 6 0 0.732079 0.832904 1.398576 10 1 0 -0.245024 1.269048 1.688726 11 1 0 1.466706 1.207633 2.141579 12 6 0 0.674811 -0.706215 1.460991 13 1 0 -0.334870 -1.045854 1.768984 14 1 0 1.366199 -1.075083 2.246770 15 6 0 -0.624011 0.663654 -1.020762 16 6 0 -0.636170 -0.733236 -0.970061 17 6 0 -2.363955 0.034318 0.357837 18 1 0 -0.352882 1.363612 -1.786929 19 1 0 -0.391424 -1.471712 -1.711627 20 1 0 -3.405712 0.041123 0.010686 21 1 0 -2.221618 0.066366 1.446096 22 8 0 -1.679061 1.171159 -0.232805 23 8 0 -1.718853 -1.157895 -0.162824 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9036334 1.0966523 1.0211544 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3566641138 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.013135 0.000820 -0.000340 Ang= -1.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534247121533E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002176622 -0.000492917 -0.002203384 2 6 0.000977795 -0.000867578 0.003517716 3 6 -0.001801630 0.001825819 -0.000174198 4 6 -0.000133827 0.001839217 0.000061781 5 1 -0.000001073 0.000105212 -0.000310015 6 1 -0.000095763 -0.000163945 0.000038492 7 1 0.000072030 -0.000124146 -0.000159872 8 1 0.000106950 -0.000111540 -0.000276326 9 6 0.000698649 -0.000172453 -0.000096658 10 1 0.000020383 -0.000002423 0.000196066 11 1 0.000100387 -0.000099681 -0.000013241 12 6 0.000688392 -0.000901401 0.000849018 13 1 -0.000055910 0.000064489 0.000307321 14 1 -0.000297485 -0.000152804 -0.000105187 15 6 0.001813752 -0.001716234 -0.000786905 16 6 0.001877443 0.000022450 -0.001285504 17 6 0.000009220 -0.000033483 0.000484513 18 1 -0.000921662 0.000468516 -0.000420929 19 1 -0.000138222 0.000282676 0.000841889 20 1 -0.000056319 0.000001435 -0.000099502 21 1 0.000061747 0.000064808 -0.000110712 22 8 0.000245151 0.000519999 0.000149295 23 8 -0.000993385 -0.000356016 -0.000403660 ------------------------------------------------------------------- Cartesian Forces: Max 0.003517716 RMS 0.000876644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003152302 RMS 0.000407630 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 21 22 30 31 32 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08185 0.00034 0.00295 0.00353 0.00493 Eigenvalues --- 0.00993 0.01413 0.01627 0.01763 0.02210 Eigenvalues --- 0.02417 0.02653 0.02953 0.03005 0.03102 Eigenvalues --- 0.03146 0.03397 0.03544 0.03771 0.03903 Eigenvalues --- 0.04112 0.04765 0.05604 0.05775 0.05992 Eigenvalues --- 0.06124 0.06416 0.06627 0.06687 0.07260 Eigenvalues --- 0.08347 0.08788 0.09094 0.09386 0.09480 Eigenvalues --- 0.09656 0.10540 0.11912 0.13893 0.19612 Eigenvalues --- 0.22542 0.23396 0.23943 0.24007 0.25148 Eigenvalues --- 0.25459 0.25834 0.25842 0.25871 0.26367 Eigenvalues --- 0.26501 0.27012 0.28284 0.28854 0.30758 Eigenvalues --- 0.31530 0.32839 0.33076 0.34491 0.42446 Eigenvalues --- 0.46059 0.49928 0.66706 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D5 1 0.57121 0.56015 -0.15322 0.13763 -0.13233 D32 D31 D35 D73 D37 1 0.12953 0.12948 -0.12641 0.12560 -0.11728 RFO step: Lambda0=2.830049377D-05 Lambda=-2.35865405D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01614496 RMS(Int)= 0.00032266 Iteration 2 RMS(Cart)= 0.00023019 RMS(Int)= 0.00020050 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00020050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61689 0.00315 0.00000 0.01791 0.01799 2.63488 R2 2.65787 0.00140 0.00000 -0.00004 0.00020 2.65807 R3 2.05203 0.00015 0.00000 -0.00177 -0.00177 2.05026 R4 2.05740 0.00015 0.00000 0.00281 0.00281 2.06020 R5 2.84948 0.00006 0.00000 -0.00123 -0.00115 2.84833 R6 4.10145 0.00124 0.00000 -0.09764 -0.09775 4.00370 R7 2.62716 0.00020 0.00000 0.00077 0.00091 2.62807 R8 2.06099 -0.00009 0.00000 -0.00336 -0.00336 2.05763 R9 2.84548 0.00173 0.00000 0.00525 0.00521 2.85068 R10 4.01982 0.00140 0.00000 0.07631 0.07624 4.09606 R11 2.05063 0.00006 0.00000 0.00086 0.00086 2.05149 R12 2.09507 0.00007 0.00000 -0.00062 -0.00062 2.09445 R13 2.09764 -0.00004 0.00000 0.00045 0.00045 2.09809 R14 2.91292 0.00021 0.00000 -0.00146 -0.00141 2.91151 R15 2.09553 0.00004 0.00000 -0.00033 -0.00033 2.09519 R16 2.09711 0.00005 0.00000 0.00064 0.00064 2.09775 R17 2.64158 0.00091 0.00000 0.00915 0.00901 2.65059 R18 2.02691 0.00022 0.00000 0.00327 0.00327 2.03019 R19 2.66684 0.00016 0.00000 0.00567 0.00573 2.67256 R20 2.03105 -0.00039 0.00000 -0.00514 -0.00514 2.02591 R21 2.67526 -0.00092 0.00000 -0.01170 -0.01166 2.66360 R22 2.07510 -0.00002 0.00000 0.00049 0.00049 2.07559 R23 2.07491 -0.00011 0.00000 -0.00128 -0.00128 2.07363 R24 2.74521 -0.00008 0.00000 -0.00251 -0.00262 2.74259 R25 2.74408 -0.00003 0.00000 0.00187 0.00175 2.74584 A1 2.06167 -0.00047 0.00000 -0.00495 -0.00485 2.05683 A2 2.11404 0.00041 0.00000 0.00116 0.00111 2.11515 A3 2.09502 0.00006 0.00000 0.00333 0.00328 2.09831 A4 2.11315 -0.00015 0.00000 -0.01164 -0.01168 2.10147 A5 2.09548 0.00025 0.00000 -0.00164 -0.00214 2.09335 A6 1.66592 -0.00034 0.00000 0.01442 0.01434 1.68027 A7 2.00568 -0.00006 0.00000 -0.00132 -0.00158 2.00410 A8 1.71080 -0.00005 0.00000 -0.00104 -0.00104 1.70976 A9 1.68356 0.00031 0.00000 0.02392 0.02405 1.70760 A10 2.10442 -0.00024 0.00000 0.00420 0.00421 2.10863 A11 2.09767 0.00013 0.00000 0.00400 0.00361 2.10128 A12 1.67724 0.00000 0.00000 -0.01861 -0.01853 1.65871 A13 2.00106 0.00018 0.00000 0.00275 0.00273 2.00379 A14 1.70864 0.00008 0.00000 0.00811 0.00806 1.71670 A15 1.70185 -0.00027 0.00000 -0.01496 -0.01489 1.68696 A16 2.05824 -0.00005 0.00000 0.00089 0.00107 2.05931 A17 2.09828 -0.00009 0.00000 -0.00200 -0.00208 2.09620 A18 2.11384 0.00013 0.00000 0.00091 0.00082 2.11466 A19 1.91576 0.00016 0.00000 0.00532 0.00524 1.92100 A20 1.88337 -0.00005 0.00000 -0.00195 -0.00203 1.88134 A21 1.97083 -0.00009 0.00000 -0.00334 -0.00311 1.96771 A22 1.84969 -0.00008 0.00000 -0.00278 -0.00274 1.84695 A23 1.92779 0.00006 0.00000 0.00268 0.00265 1.93044 A24 1.91194 0.00000 0.00000 -0.00002 -0.00013 1.91180 A25 1.96744 0.00042 0.00000 0.00289 0.00298 1.97042 A26 1.91695 0.00006 0.00000 0.00000 -0.00004 1.91691 A27 1.88762 -0.00025 0.00000 -0.00371 -0.00373 1.88389 A28 1.92932 -0.00027 0.00000 0.00089 0.00090 1.93022 A29 1.91496 -0.00007 0.00000 -0.00316 -0.00323 1.91174 A30 1.84294 0.00008 0.00000 0.00296 0.00298 1.84592 A31 1.88149 -0.00015 0.00000 0.00590 0.00579 1.88728 A32 1.50862 0.00018 0.00000 0.04060 0.04125 1.54987 A33 1.79260 -0.00003 0.00000 0.00105 0.00113 1.79372 A34 2.31888 -0.00023 0.00000 -0.02889 -0.02958 2.28930 A35 1.90987 -0.00022 0.00000 -0.00727 -0.00732 1.90255 A36 1.93171 0.00049 0.00000 0.01021 0.00942 1.94114 A37 1.88053 0.00017 0.00000 -0.00606 -0.00621 1.87433 A38 1.55415 -0.00055 0.00000 -0.04072 -0.04027 1.51388 A39 1.79121 0.00003 0.00000 -0.00353 -0.00342 1.78778 A40 2.29109 0.00053 0.00000 0.02117 0.02040 2.31149 A41 1.90402 -0.00016 0.00000 0.00446 0.00436 1.90838 A42 1.94064 -0.00017 0.00000 0.00466 0.00394 1.94458 A43 2.02210 0.00003 0.00000 0.00057 0.00057 2.02267 A44 1.89008 -0.00001 0.00000 -0.00055 -0.00055 1.88953 A45 1.88935 -0.00002 0.00000 -0.00205 -0.00208 1.88727 A46 1.89549 0.00011 0.00000 0.00264 0.00270 1.89819 A47 1.89837 0.00000 0.00000 -0.00082 -0.00074 1.89764 A48 1.86218 -0.00013 0.00000 0.00019 0.00005 1.86222 A49 1.87345 0.00005 0.00000 0.00200 0.00209 1.87554 A50 1.87331 0.00046 0.00000 0.00157 0.00162 1.87493 D1 -2.94313 0.00000 0.00000 -0.02344 -0.02335 -2.96648 D2 0.60838 -0.00011 0.00000 0.01831 0.01826 0.62664 D3 -1.14933 -0.00031 0.00000 -0.01818 -0.01831 -1.16764 D4 0.02961 0.00000 0.00000 -0.02619 -0.02607 0.00354 D5 -2.70207 -0.00010 0.00000 0.01557 0.01554 -2.68652 D6 1.82341 -0.00031 0.00000 -0.02093 -0.02103 1.80238 D7 0.01204 0.00004 0.00000 -0.01531 -0.01532 -0.00327 D8 2.98415 0.00004 0.00000 -0.01650 -0.01646 2.96768 D9 -2.96260 0.00000 0.00000 -0.01239 -0.01241 -2.97501 D10 0.00951 0.00000 0.00000 -0.01358 -0.01356 -0.00406 D11 -2.75278 0.00010 0.00000 -0.02225 -0.02227 -2.77504 D12 1.52225 0.00014 0.00000 -0.02067 -0.02065 1.50161 D13 -0.59350 0.00023 0.00000 -0.01718 -0.01713 -0.61063 D14 0.77470 0.00002 0.00000 0.01939 0.01941 0.79410 D15 -1.23345 0.00007 0.00000 0.02096 0.02103 -1.21243 D16 2.93398 0.00016 0.00000 0.02446 0.02455 2.95852 D17 -1.00507 -0.00006 0.00000 0.00890 0.00887 -0.99620 D18 -3.01322 -0.00001 0.00000 0.01048 0.01049 -3.00273 D19 1.15421 0.00007 0.00000 0.01397 0.01401 1.16822 D20 0.99496 0.00031 0.00000 0.00963 0.00977 1.00473 D21 -1.34542 0.00052 0.00000 0.02363 0.02343 -1.32199 D22 3.01082 -0.00002 0.00000 0.00432 0.00439 3.01521 D23 3.13271 0.00007 0.00000 0.00072 0.00081 3.13352 D24 0.79233 0.00028 0.00000 0.01472 0.01448 0.80681 D25 -1.13461 -0.00026 0.00000 -0.00460 -0.00457 -1.13918 D26 -1.11946 0.00006 0.00000 0.00426 0.00424 -1.11522 D27 2.82335 0.00027 0.00000 0.01827 0.01790 2.84125 D28 0.89641 -0.00026 0.00000 -0.00105 -0.00115 0.89526 D29 2.96216 0.00009 0.00000 -0.01490 -0.01487 2.94729 D30 -0.00836 0.00011 0.00000 -0.01340 -0.01342 -0.02177 D31 -0.62084 0.00033 0.00000 0.01441 0.01445 -0.60639 D32 2.69183 0.00035 0.00000 0.01590 0.01591 2.70774 D33 1.16583 0.00005 0.00000 -0.01382 -0.01373 1.15210 D34 -1.80469 0.00007 0.00000 -0.01233 -0.01228 -1.81696 D35 0.57668 0.00009 0.00000 -0.01219 -0.01225 0.56443 D36 2.73642 0.00009 0.00000 -0.00898 -0.00897 2.72745 D37 -1.54366 0.00008 0.00000 -0.00750 -0.00751 -1.55117 D38 -2.98157 0.00021 0.00000 0.01580 0.01575 -2.96582 D39 -0.82183 0.00021 0.00000 0.01901 0.01903 -0.80280 D40 1.18128 0.00020 0.00000 0.02049 0.02049 1.20177 D41 -1.19614 0.00022 0.00000 0.01811 0.01801 -1.17813 D42 0.96360 0.00021 0.00000 0.02133 0.02128 0.98488 D43 2.96670 0.00021 0.00000 0.02281 0.02275 2.98945 D44 -1.03333 -0.00041 0.00000 0.00395 0.00379 -1.02954 D45 1.29527 -0.00001 0.00000 0.00796 0.00806 1.30333 D46 -3.04160 -0.00032 0.00000 0.00296 0.00291 -3.03870 D47 3.11896 -0.00018 0.00000 0.00217 0.00206 3.12101 D48 -0.83563 0.00022 0.00000 0.00618 0.00633 -0.82930 D49 1.11069 -0.00008 0.00000 0.00118 0.00117 1.11186 D50 1.08919 -0.00033 0.00000 0.00087 0.00084 1.09003 D51 -2.86540 0.00007 0.00000 0.00489 0.00511 -2.86028 D52 -0.91908 -0.00023 0.00000 -0.00011 -0.00004 -0.91913 D53 0.01383 -0.00004 0.00000 0.01436 0.01435 0.02819 D54 -2.13905 -0.00022 0.00000 0.01160 0.01156 -2.12749 D55 2.11858 -0.00012 0.00000 0.00935 0.00933 2.12791 D56 2.16646 0.00016 0.00000 0.02089 0.02093 2.18739 D57 0.01358 -0.00003 0.00000 0.01813 0.01814 0.03172 D58 -2.01198 0.00007 0.00000 0.01588 0.01591 -1.99606 D59 -2.08565 0.00009 0.00000 0.01905 0.01906 -2.06659 D60 2.04466 -0.00010 0.00000 0.01629 0.01626 2.06092 D61 0.01910 0.00000 0.00000 0.01405 0.01404 0.03314 D62 0.02236 -0.00034 0.00000 -0.00784 -0.00788 0.01449 D63 -1.80897 -0.00002 0.00000 0.04508 0.04557 -1.76340 D64 1.95467 -0.00029 0.00000 -0.01280 -0.01285 1.94182 D65 1.80366 -0.00035 0.00000 0.04231 0.04165 1.84531 D66 -0.02767 -0.00003 0.00000 0.09523 0.09510 0.06743 D67 -2.54721 -0.00030 0.00000 0.03736 0.03668 -2.51053 D68 -1.91482 -0.00012 0.00000 -0.00853 -0.00855 -1.92337 D69 2.53703 0.00020 0.00000 0.04438 0.04490 2.58193 D70 0.01749 -0.00008 0.00000 -0.01349 -0.01352 0.00397 D71 -1.97484 0.00033 0.00000 -0.00033 -0.00017 -1.97501 D72 0.02044 0.00005 0.00000 0.00392 0.00397 0.02441 D73 2.72051 0.00003 0.00000 -0.04751 -0.04817 2.67233 D74 1.94294 0.00021 0.00000 0.01080 0.01062 1.95356 D75 -0.04822 0.00007 0.00000 0.01756 0.01755 -0.03067 D76 -2.70083 -0.00042 0.00000 -0.03432 -0.03410 -2.73493 D77 -2.07950 0.00010 0.00000 0.00947 0.00944 -2.07006 D78 1.99444 -0.00001 0.00000 0.00737 0.00731 2.00174 D79 -0.04916 0.00000 0.00000 0.00690 0.00677 -0.04239 D80 2.09035 -0.00011 0.00000 -0.01642 -0.01643 2.07392 D81 -1.98215 -0.00009 0.00000 -0.01762 -0.01759 -1.99975 D82 0.05953 -0.00003 0.00000 -0.01485 -0.01478 0.04476 Item Value Threshold Converged? Maximum Force 0.003152 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.060138 0.001800 NO RMS Displacement 0.016113 0.001200 NO Predicted change in Energy=-1.105972D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.793724 0.049339 0.077590 2 6 0 -0.848468 -0.617863 0.855699 3 6 0 -0.801219 2.092294 0.845675 4 6 0 -1.765956 1.455644 0.072336 5 1 0 -2.422903 -0.487117 -0.624880 6 1 0 -0.723644 -1.697287 0.767231 7 1 0 -0.618016 3.160488 0.740833 8 1 0 -2.371866 2.009558 -0.638001 9 6 0 -0.417730 -0.037263 2.178288 10 1 0 0.564674 -0.455639 2.475358 11 1 0 -1.138556 -0.379890 2.950101 12 6 0 -0.369790 1.502641 2.165447 13 1 0 0.646130 1.863354 2.424430 14 1 0 -1.041566 1.901503 2.954055 15 6 0 0.841276 -0.032923 -0.280683 16 6 0 0.880634 1.368749 -0.314534 17 6 0 2.640474 0.653973 0.995728 18 1 0 0.558702 -0.750717 -1.028417 19 1 0 0.594099 2.082688 -1.061201 20 1 0 3.665899 0.616759 0.603929 21 1 0 2.545971 0.686968 2.088471 22 8 0 1.921829 -0.505354 0.499923 23 8 0 1.984366 1.823024 0.435233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394317 0.000000 3 C 2.397642 2.710588 0.000000 4 C 1.406589 2.398931 1.390717 0.000000 5 H 1.084950 2.165191 3.383158 2.166105 0.000000 6 H 2.161337 1.090212 3.791187 3.392678 2.507980 7 H 3.391376 3.787115 1.088850 2.161284 4.292763 8 H 2.165358 3.384556 2.162192 1.085600 2.497231 9 C 2.512726 1.507273 2.541247 2.912304 3.475750 10 H 3.400931 2.155593 3.318658 3.854782 4.305587 11 H 2.977382 2.127746 3.264061 3.470496 3.800202 12 C 2.915274 2.537934 1.508516 2.516466 3.995039 13 H 3.840729 3.294113 2.153996 3.393631 4.923614 14 H 3.502900 3.284447 2.130595 3.004636 4.519112 15 C 2.660517 2.118668 2.912563 3.022931 3.313552 16 C 3.007789 2.881990 2.167541 2.676127 3.801830 17 C 4.568443 3.716167 3.733167 4.572959 5.437485 18 H 2.719789 2.355350 3.666650 3.388764 3.020314 19 H 3.336623 3.612268 2.362876 2.692202 3.987051 20 H 5.514207 4.686917 4.710710 5.521899 6.308885 21 H 4.825263 3.839860 3.837078 4.821657 5.781908 22 O 3.780394 2.795314 3.779194 4.198583 4.488007 23 O 4.189013 3.762934 2.828507 3.785707 5.087692 6 7 8 9 10 6 H 0.000000 7 H 4.858995 0.000000 8 H 4.293252 2.510342 0.000000 9 C 2.200078 3.511696 3.992444 0.000000 10 H 2.473691 4.181352 4.938974 1.108335 0.000000 11 H 2.583139 4.205485 4.483859 1.110260 1.769777 12 C 3.509951 2.199910 3.482040 1.540703 2.191831 13 H 4.159417 2.472878 4.302112 2.191970 2.320982 14 H 4.223098 2.581239 3.832003 2.179404 2.892278 15 C 2.513405 3.656625 3.824093 2.762546 2.801957 16 C 3.625534 2.563217 3.330770 3.142735 3.348390 17 C 4.110708 4.118902 5.443367 3.350951 2.780196 18 H 2.400991 4.451117 4.044722 3.427156 3.516184 19 H 4.400888 2.424501 2.996898 4.001535 4.353299 20 H 4.964832 4.984098 6.319564 4.425199 3.777549 21 H 4.256845 4.236183 5.776506 3.052230 2.319649 22 O 2.913878 4.466234 5.104456 2.917115 2.397225 23 O 4.453776 2.941870 4.490366 3.502710 3.371934 11 12 13 14 15 11 H 0.000000 12 C 2.179588 0.000000 13 H 2.914374 1.108729 0.000000 14 H 2.283457 1.110080 1.769259 0.000000 15 C 3.805008 3.131803 3.309319 4.213150 0.000000 16 C 4.218140 2.780610 2.793126 3.829146 1.402632 17 C 4.378300 3.339187 2.735178 4.353021 2.310447 18 H 4.341291 4.017523 4.331647 5.045317 1.074329 19 H 5.015668 3.417133 3.492913 4.339414 2.268504 20 H 5.438807 4.417002 3.739951 5.416077 3.030367 21 H 3.931454 3.028681 2.259679 3.885197 3.006180 22 O 3.922381 3.472395 3.307856 4.538440 1.414260 23 O 4.574935 2.939105 2.397793 3.937879 2.294282 16 17 18 19 20 16 C 0.000000 17 C 2.307537 0.000000 18 H 2.259514 3.225538 0.000000 19 H 1.072065 3.234167 2.833816 0.000000 20 H 3.027667 1.098357 3.766858 3.789138 0.000000 21 H 3.002100 1.097317 3.966254 3.959580 1.860922 22 O 2.293400 1.451314 2.062557 3.301202 2.076472 23 O 1.409518 1.453035 3.286173 2.059025 2.076316 21 22 23 21 H 0.000000 22 O 2.081987 0.000000 23 O 2.083079 2.330115 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 2.018776 0.699041 -0.713024 2 6 0 1.079941 1.353413 0.083535 3 6 0 1.107363 -1.356810 0.118534 4 6 0 2.029756 -0.707387 -0.694814 5 1 0 2.610862 1.240414 -1.443412 6 1 0 0.922641 2.427400 -0.018301 7 1 0 0.950614 -2.431203 0.036662 8 1 0 2.628501 -1.256591 -1.414819 9 6 0 0.706519 0.783795 1.428141 10 1 0 -0.277425 1.180321 1.749122 11 1 0 1.441111 1.158864 2.171359 12 6 0 0.700803 -0.756840 1.441547 13 1 0 -0.296261 -1.140558 1.738032 14 1 0 1.407412 -1.123927 2.215000 15 6 0 -0.627307 0.703691 -0.989740 16 6 0 -0.628919 -0.698904 -0.999820 17 6 0 -2.366501 -0.010087 0.353351 18 1 0 -0.387943 1.416138 -1.757404 19 1 0 -0.345974 -1.417333 -1.743543 20 1 0 -3.404186 -0.007348 -0.006637 21 1 0 -2.237383 -0.022014 1.442980 22 8 0 -1.695860 1.159762 -0.183313 23 8 0 -1.695960 -1.170216 -0.208599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9001813 1.0971859 1.0223747 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3068810259 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 -0.018825 -0.000180 -0.008856 Ang= -2.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538993249148E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-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 0.000899238 0.000579269 0.000903650 2 6 -0.000486538 0.000552436 -0.001899558 3 6 0.000452304 -0.001343674 0.000231091 4 6 0.000602685 -0.000957675 0.000474809 5 1 0.000127680 -0.000018880 0.000067200 6 1 0.000084488 0.000076220 0.000096366 7 1 0.000003794 -0.000023848 -0.000098182 8 1 0.000023002 0.000019357 0.000121515 9 6 -0.000210187 0.000271993 0.000232872 10 1 0.000086142 0.000008607 -0.000164434 11 1 0.000093458 -0.000015987 0.000156285 12 6 -0.000435938 0.000689836 -0.000725567 13 1 -0.000082321 0.000022366 -0.000031588 14 1 0.000020298 0.000038789 -0.000013714 15 6 -0.001132093 0.000951392 0.000212643 16 6 -0.000880471 -0.000487952 0.000849475 17 6 -0.000002470 -0.000012360 0.000088201 18 1 0.000121545 -0.000141193 0.000167119 19 1 0.000280474 -0.000117579 -0.000559670 20 1 0.000022602 0.000023393 0.000051419 21 1 -0.000071377 -0.000002464 0.000060984 22 8 0.000189521 -0.000303860 -0.000477099 23 8 0.000294164 0.000191815 0.000256184 ------------------------------------------------------------------- Cartesian Forces: Max 0.001899558 RMS 0.000484442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001539126 RMS 0.000242033 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 13 15 21 22 30 31 32 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08080 0.00080 0.00259 0.00384 0.00472 Eigenvalues --- 0.01003 0.01420 0.01646 0.01779 0.02215 Eigenvalues --- 0.02414 0.02650 0.02961 0.03030 0.03103 Eigenvalues --- 0.03176 0.03426 0.03535 0.03778 0.03894 Eigenvalues --- 0.04133 0.04770 0.05615 0.05777 0.05994 Eigenvalues --- 0.06137 0.06420 0.06632 0.06711 0.07272 Eigenvalues --- 0.08345 0.08789 0.09098 0.09386 0.09476 Eigenvalues --- 0.09655 0.10550 0.11936 0.13885 0.19650 Eigenvalues --- 0.22569 0.23398 0.23951 0.23998 0.25149 Eigenvalues --- 0.25464 0.25834 0.25842 0.25872 0.26376 Eigenvalues --- 0.26503 0.27013 0.28282 0.28856 0.30789 Eigenvalues --- 0.31536 0.32887 0.33062 0.34505 0.42566 Eigenvalues --- 0.46145 0.49945 0.66769 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D73 D5 1 -0.57039 -0.56241 0.16034 -0.14312 0.13514 D31 D32 D69 D35 D37 1 -0.12874 -0.12807 -0.12691 0.12547 0.11702 RFO step: Lambda0=6.144305563D-06 Lambda=-8.55295327D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01284054 RMS(Int)= 0.00018109 Iteration 2 RMS(Cart)= 0.00018675 RMS(Int)= 0.00007567 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63488 -0.00154 0.00000 -0.00516 -0.00508 2.62979 R2 2.65807 -0.00107 0.00000 -0.00112 -0.00097 2.65709 R3 2.05026 -0.00011 0.00000 0.00082 0.00082 2.05108 R4 2.06020 -0.00007 0.00000 -0.00137 -0.00137 2.05883 R5 2.84833 0.00027 0.00000 -0.00019 -0.00022 2.84811 R6 4.00370 -0.00081 0.00000 0.05632 0.05629 4.05999 R7 2.62807 -0.00077 0.00000 0.00093 0.00099 2.62906 R8 2.05763 -0.00001 0.00000 0.00162 0.00162 2.05925 R9 2.85068 -0.00120 0.00000 -0.00098 -0.00101 2.84968 R10 4.09606 -0.00064 0.00000 -0.04829 -0.04831 4.04775 R11 2.05149 -0.00008 0.00000 -0.00050 -0.00050 2.05098 R12 2.09445 0.00003 0.00000 0.00065 0.00065 2.09510 R13 2.09809 0.00005 0.00000 -0.00025 -0.00025 2.09784 R14 2.91151 -0.00014 0.00000 0.00049 0.00042 2.91192 R15 2.09519 -0.00008 0.00000 -0.00005 -0.00005 2.09514 R16 2.09775 -0.00001 0.00000 -0.00007 -0.00007 2.09767 R17 2.65059 -0.00083 0.00000 -0.00131 -0.00135 2.64924 R18 2.03019 -0.00005 0.00000 -0.00179 -0.00179 2.02840 R19 2.67256 0.00004 0.00000 -0.00438 -0.00438 2.66819 R20 2.02591 0.00024 0.00000 0.00284 0.00284 2.02875 R21 2.66360 0.00039 0.00000 0.00576 0.00578 2.66939 R22 2.07559 0.00000 0.00000 -0.00041 -0.00041 2.07519 R23 2.07363 0.00007 0.00000 0.00058 0.00058 2.07421 R24 2.74259 0.00012 0.00000 0.00209 0.00205 2.74464 R25 2.74584 0.00005 0.00000 -0.00136 -0.00138 2.74446 A1 2.05683 0.00010 0.00000 0.00194 0.00195 2.05877 A2 2.11515 -0.00015 0.00000 -0.00083 -0.00083 2.11432 A3 2.09831 0.00004 0.00000 -0.00157 -0.00157 2.09674 A4 2.10147 0.00011 0.00000 0.00410 0.00409 2.10556 A5 2.09335 -0.00013 0.00000 0.00468 0.00449 2.09783 A6 1.68027 0.00007 0.00000 -0.01312 -0.01313 1.66713 A7 2.00410 0.00001 0.00000 0.00083 0.00074 2.00484 A8 1.70976 -0.00004 0.00000 0.00184 0.00185 1.71161 A9 1.70760 -0.00003 0.00000 -0.01063 -0.01056 1.69704 A10 2.10863 0.00005 0.00000 -0.00297 -0.00293 2.10570 A11 2.10128 0.00008 0.00000 -0.00376 -0.00392 2.09736 A12 1.65871 -0.00013 0.00000 0.00964 0.00961 1.66832 A13 2.00379 -0.00014 0.00000 -0.00002 -0.00007 2.00372 A14 1.71670 -0.00005 0.00000 -0.00386 -0.00386 1.71283 A15 1.68696 0.00023 0.00000 0.01114 0.01121 1.69817 A16 2.05931 0.00022 0.00000 -0.00062 -0.00062 2.05869 A17 2.09620 -0.00006 0.00000 0.00091 0.00091 2.09710 A18 2.11466 -0.00016 0.00000 -0.00042 -0.00042 2.11424 A19 1.92100 -0.00002 0.00000 -0.00270 -0.00269 1.91831 A20 1.88134 0.00013 0.00000 0.00249 0.00250 1.88385 A21 1.96771 -0.00015 0.00000 0.00129 0.00126 1.96897 A22 1.84695 -0.00002 0.00000 -0.00100 -0.00100 1.84595 A23 1.93044 0.00006 0.00000 -0.00098 -0.00098 1.92946 A24 1.91180 0.00001 0.00000 0.00087 0.00088 1.91268 A25 1.97042 -0.00019 0.00000 -0.00092 -0.00096 1.96947 A26 1.91691 -0.00004 0.00000 0.00062 0.00064 1.91755 A27 1.88389 0.00011 0.00000 0.00023 0.00024 1.88412 A28 1.93022 0.00012 0.00000 -0.00065 -0.00065 1.92957 A29 1.91174 0.00005 0.00000 0.00120 0.00121 1.91295 A30 1.84592 -0.00004 0.00000 -0.00041 -0.00042 1.84550 A31 1.88728 0.00004 0.00000 -0.00835 -0.00841 1.87886 A32 1.54987 -0.00002 0.00000 -0.02098 -0.02077 1.52909 A33 1.79372 0.00000 0.00000 0.00043 0.00051 1.79423 A34 2.28930 0.00006 0.00000 0.01393 0.01360 2.30290 A35 1.90255 0.00009 0.00000 0.00329 0.00326 1.90581 A36 1.94114 -0.00017 0.00000 0.00056 0.00034 1.94148 A37 1.87433 -0.00007 0.00000 0.00843 0.00837 1.88270 A38 1.51388 0.00031 0.00000 0.02008 0.02026 1.53414 A39 1.78778 -0.00014 0.00000 0.00312 0.00317 1.79095 A40 2.31149 -0.00035 0.00000 -0.01077 -0.01114 2.30035 A41 1.90838 0.00020 0.00000 -0.00308 -0.00312 1.90526 A42 1.94458 0.00008 0.00000 -0.00347 -0.00373 1.94085 A43 2.02267 0.00000 0.00000 0.00045 0.00045 2.02311 A44 1.88953 0.00003 0.00000 -0.00132 -0.00131 1.88822 A45 1.88727 -0.00003 0.00000 0.00138 0.00140 1.88867 A46 1.89819 0.00000 0.00000 -0.00020 -0.00017 1.89801 A47 1.89764 0.00004 0.00000 0.00016 0.00019 1.89783 A48 1.86222 -0.00006 0.00000 -0.00056 -0.00065 1.86157 A49 1.87554 -0.00002 0.00000 -0.00058 -0.00065 1.87489 A50 1.87493 -0.00021 0.00000 -0.00012 -0.00016 1.87477 D1 -2.96648 0.00002 0.00000 0.01271 0.01272 -2.95375 D2 0.62664 0.00003 0.00000 -0.01180 -0.01184 0.61481 D3 -1.16764 0.00005 0.00000 0.00768 0.00765 -1.15999 D4 0.00354 -0.00004 0.00000 0.00957 0.00959 0.01313 D5 -2.68652 -0.00003 0.00000 -0.01494 -0.01497 -2.70149 D6 1.80238 -0.00001 0.00000 0.00453 0.00452 1.80690 D7 -0.00327 -0.00007 0.00000 0.00397 0.00397 0.00070 D8 2.96768 -0.00009 0.00000 0.00308 0.00309 2.97078 D9 -2.97501 0.00001 0.00000 0.00702 0.00700 -2.96801 D10 -0.00406 -0.00002 0.00000 0.00612 0.00612 0.00206 D11 -2.77504 0.00005 0.00000 0.02677 0.02680 -2.74825 D12 1.50161 0.00001 0.00000 0.02799 0.02802 1.52962 D13 -0.61063 0.00000 0.00000 0.02439 0.02441 -0.58622 D14 0.79410 0.00002 0.00000 0.00281 0.00282 0.79692 D15 -1.21243 -0.00001 0.00000 0.00404 0.00404 -1.20839 D16 2.95852 -0.00002 0.00000 0.00044 0.00043 2.95896 D17 -0.99620 0.00008 0.00000 0.00591 0.00587 -0.99032 D18 -3.00273 0.00004 0.00000 0.00713 0.00710 -2.99563 D19 1.16822 0.00003 0.00000 0.00353 0.00349 1.17171 D20 1.00473 -0.00008 0.00000 0.01112 0.01112 1.01584 D21 -1.32199 -0.00015 0.00000 0.00731 0.00721 -1.31478 D22 3.01521 0.00003 0.00000 0.01164 0.01164 3.02684 D23 3.13352 0.00004 0.00000 0.01268 0.01270 -3.13697 D24 0.80681 -0.00003 0.00000 0.00888 0.00879 0.81560 D25 -1.13918 0.00015 0.00000 0.01321 0.01321 -1.12596 D26 -1.11522 0.00004 0.00000 0.01156 0.01150 -1.10372 D27 2.84125 -0.00003 0.00000 0.00775 0.00759 2.84884 D28 0.89526 0.00015 0.00000 0.01208 0.01202 0.90728 D29 2.94729 -0.00011 0.00000 0.01037 0.01037 2.95766 D30 -0.02177 -0.00010 0.00000 0.01114 0.01113 -0.01065 D31 -0.60639 -0.00019 0.00000 -0.00873 -0.00871 -0.61510 D32 2.70774 -0.00018 0.00000 -0.00796 -0.00795 2.69978 D33 1.15210 0.00001 0.00000 0.00953 0.00957 1.16166 D34 -1.81696 0.00003 0.00000 0.01030 0.01032 -1.80664 D35 0.56443 -0.00001 0.00000 0.02105 0.02104 0.58547 D36 2.72745 -0.00001 0.00000 0.02001 0.01999 2.74743 D37 -1.55117 -0.00002 0.00000 0.01997 0.01995 -1.53121 D38 -2.96582 -0.00004 0.00000 0.00243 0.00243 -2.96338 D39 -0.80280 -0.00004 0.00000 0.00139 0.00138 -0.80142 D40 1.20177 -0.00005 0.00000 0.00135 0.00135 1.20312 D41 -1.17813 -0.00001 0.00000 0.00364 0.00368 -1.17445 D42 0.98488 -0.00001 0.00000 0.00260 0.00263 0.98751 D43 2.98945 -0.00002 0.00000 0.00256 0.00260 2.99205 D44 -1.02954 0.00024 0.00000 0.01092 0.01094 -1.01860 D45 1.30333 -0.00004 0.00000 0.00885 0.00894 1.31227 D46 -3.03870 0.00010 0.00000 0.00967 0.00969 -3.02900 D47 3.12101 0.00023 0.00000 0.01253 0.01253 3.13355 D48 -0.82930 -0.00005 0.00000 0.01046 0.01053 -0.81877 D49 1.11186 0.00009 0.00000 0.01128 0.01128 1.12314 D50 1.09003 0.00033 0.00000 0.01086 0.01092 1.10095 D51 -2.86028 0.00005 0.00000 0.00879 0.00892 -2.85137 D52 -0.91913 0.00020 0.00000 0.00961 0.00967 -0.90946 D53 0.02819 -0.00004 0.00000 -0.02758 -0.02757 0.00062 D54 -2.12749 0.00005 0.00000 -0.02723 -0.02722 -2.15471 D55 2.12791 0.00000 0.00000 -0.02706 -0.02705 2.10086 D56 2.18739 -0.00014 0.00000 -0.03090 -0.03091 2.15648 D57 0.03172 -0.00004 0.00000 -0.03056 -0.03056 0.00116 D58 -1.99606 -0.00009 0.00000 -0.03039 -0.03039 -2.02646 D59 -2.06659 -0.00012 0.00000 -0.03217 -0.03217 -2.09877 D60 2.06092 -0.00002 0.00000 -0.03183 -0.03182 2.02910 D61 0.03314 -0.00007 0.00000 -0.03166 -0.03166 0.00148 D62 0.01449 0.00008 0.00000 -0.01314 -0.01313 0.00136 D63 -1.76340 -0.00012 0.00000 -0.04514 -0.04494 -1.80834 D64 1.94182 -0.00002 0.00000 -0.00682 -0.00680 1.93502 D65 1.84531 0.00012 0.00000 -0.04380 -0.04401 1.80131 D66 0.06743 -0.00008 0.00000 -0.07580 -0.07582 -0.00839 D67 -2.51053 0.00002 0.00000 -0.03748 -0.03768 -2.54821 D68 -1.92337 0.00001 0.00000 -0.01109 -0.01111 -1.93448 D69 2.58193 -0.00018 0.00000 -0.04310 -0.04293 2.53901 D70 0.00397 -0.00009 0.00000 -0.00477 -0.00479 -0.00081 D71 -1.97501 0.00005 0.00000 0.02463 0.02469 -1.95032 D72 0.02441 0.00013 0.00000 0.01671 0.01673 0.04113 D73 2.67233 0.00012 0.00000 0.04743 0.04728 2.71961 D74 1.95356 -0.00006 0.00000 0.00067 0.00059 1.95415 D75 -0.03067 0.00001 0.00000 -0.00915 -0.00916 -0.03984 D76 -2.73493 0.00024 0.00000 0.02317 0.02324 -2.71169 D77 -2.07006 -0.00007 0.00000 -0.02256 -0.02255 -2.09261 D78 2.00174 -0.00010 0.00000 -0.02211 -0.02212 1.97962 D79 -0.04239 -0.00012 0.00000 -0.02189 -0.02191 -0.06430 D80 2.07392 0.00006 0.00000 0.01791 0.01789 2.09182 D81 -1.99975 0.00007 0.00000 0.01950 0.01951 -1.98024 D82 0.04476 0.00007 0.00000 0.01905 0.01905 0.06381 Item Value Threshold Converged? Maximum Force 0.001539 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.056380 0.001800 NO RMS Displacement 0.012844 0.001200 NO Predicted change in Energy=-4.148394D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.797391 0.044960 0.084699 2 6 0 -0.860230 -0.623574 0.866631 3 6 0 -0.789957 2.086041 0.836796 4 6 0 -1.761104 1.450485 0.069663 5 1 0 -2.427389 -0.491395 -0.617788 6 1 0 -0.732102 -1.701966 0.779251 7 1 0 -0.608765 3.155166 0.729071 8 1 0 -2.364266 2.003858 -0.643024 9 6 0 -0.411688 -0.036375 2.180226 10 1 0 0.578851 -0.448690 2.459515 11 1 0 -1.114787 -0.381619 2.966891 12 6 0 -0.371195 1.503925 2.163368 13 1 0 0.640097 1.869745 2.432972 14 1 0 -1.053448 1.902978 2.942777 15 6 0 0.844439 -0.022306 -0.294593 16 6 0 0.876268 1.379180 -0.308675 17 6 0 2.634823 0.650652 0.998761 18 1 0 0.539280 -0.740494 -1.031640 19 1 0 0.609205 2.093448 -1.064352 20 1 0 3.666478 0.623356 0.623451 21 1 0 2.521688 0.663684 2.090459 22 8 0 1.929415 -0.503630 0.470087 23 8 0 1.982397 1.825499 0.448067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391627 0.000000 3 C 2.397204 2.710690 0.000000 4 C 1.406073 2.397592 1.391241 0.000000 5 H 1.085386 2.162627 3.382334 2.165046 0.000000 6 H 2.160786 1.089487 3.788886 3.391210 2.508226 7 H 3.391375 3.789595 1.089707 2.160703 4.291716 8 H 2.165227 3.382983 2.162192 1.085334 2.496179 9 C 2.513568 1.507158 2.540185 2.913100 3.478358 10 H 3.395581 2.153792 3.306314 3.846251 4.302220 11 H 2.992482 2.129421 3.275998 3.488303 3.819018 12 C 2.912642 2.539081 1.507984 2.513624 3.993002 13 H 3.845202 3.304700 2.153977 3.395110 4.928650 14 H 3.489168 3.275848 2.130280 2.993377 4.505370 15 C 2.669766 2.148456 2.897658 3.015070 3.321048 16 C 3.013857 2.899619 2.141976 2.665325 3.809036 17 C 4.565840 3.722434 3.716947 4.563675 5.435393 18 H 2.706138 2.361299 3.639674 3.362294 3.005736 19 H 3.362785 3.642821 2.360524 2.705135 4.012697 20 H 5.520748 4.701602 4.695186 5.518104 6.318114 21 H 4.802118 3.819968 3.815987 4.800518 5.758661 22 O 3.786629 2.820240 3.773043 4.195097 4.490586 23 O 4.193942 3.775404 2.811572 3.781219 5.094139 6 7 8 9 10 6 H 0.000000 7 H 4.858956 0.000000 8 H 4.291848 2.507975 0.000000 9 C 2.199906 3.511498 3.993226 0.000000 10 H 2.472364 4.170449 4.929775 1.108681 0.000000 11 H 2.583704 4.215773 4.503685 1.110128 1.769276 12 C 3.510522 2.200056 3.478233 1.540924 2.191574 13 H 4.168314 2.472902 4.301853 2.191672 2.319396 14 H 4.216601 2.581901 3.819213 2.180466 2.903151 15 C 2.541629 3.640881 3.810844 2.775388 2.799545 16 C 3.641963 2.536999 3.317089 3.139626 3.330532 17 C 4.113294 4.106846 5.433003 3.339026 2.751251 18 H 2.412503 4.426542 4.014109 3.422894 3.503553 19 H 4.427544 2.413930 3.004509 4.013185 4.345231 20 H 4.977842 4.969801 6.315032 4.414774 3.748848 21 H 4.231160 4.226180 5.756783 3.017090 2.268964 22 O 2.935177 4.460518 5.095313 2.936607 2.405175 23 O 4.463316 2.925935 4.485061 3.492648 3.344817 11 12 13 14 15 11 H 0.000000 12 C 2.180333 0.000000 13 H 2.904019 1.108703 0.000000 14 H 2.285548 1.110041 1.768927 0.000000 15 C 3.821642 3.138267 3.325842 4.217731 0.000000 16 C 4.218299 2.771773 2.795185 3.817081 1.401918 17 C 4.358750 3.334746 2.742641 4.353259 2.308921 18 H 4.342002 4.009297 4.339015 5.031969 1.073384 19 H 5.034781 3.424456 3.504607 4.342554 2.263687 20 H 5.418689 4.410165 3.739898 5.412431 3.037037 21 H 3.883908 3.013319 2.261036 3.878646 2.995366 22 O 3.939046 3.491459 3.338887 4.561078 1.411943 23 O 4.561622 2.930028 2.396576 3.930132 2.293659 16 17 18 19 20 16 C 0.000000 17 C 2.309255 0.000000 18 H 2.264786 3.232510 0.000000 19 H 1.073569 3.231288 2.834993 0.000000 20 H 3.037334 1.098141 3.791936 3.789032 0.000000 21 H 2.995861 1.097622 3.955902 3.956596 1.861259 22 O 2.293591 1.452400 2.060040 3.292761 2.076297 23 O 1.412579 1.452305 3.294910 2.060306 2.076544 21 22 23 21 H 0.000000 22 O 2.083030 0.000000 23 O 2.082811 2.329835 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 2.024469 0.699250 -0.705079 2 6 0 1.097676 1.355282 0.099472 3 6 0 1.091064 -1.355397 0.103480 4 6 0 2.021219 -0.706818 -0.702566 5 1 0 2.618228 1.241469 -1.434127 6 1 0 0.941098 2.429208 0.003826 7 1 0 0.931984 -2.429729 0.014222 8 1 0 2.613803 -1.254699 -1.428251 9 6 0 0.706393 0.774071 1.433869 10 1 0 -0.284042 1.166489 1.740822 11 1 0 1.426379 1.145432 2.192878 12 6 0 0.702093 -0.766845 1.436268 13 1 0 -0.290850 -1.152896 1.743273 14 1 0 1.418752 -1.140099 2.197367 15 6 0 -0.629191 0.699866 -0.997898 16 6 0 -0.628052 -0.702047 -0.994625 17 6 0 -2.359836 0.001223 0.361468 18 1 0 -0.365467 1.415811 -1.752899 19 1 0 -0.368862 -1.419179 -1.750332 20 1 0 -3.403555 -0.000327 0.020053 21 1 0 -2.210832 0.004390 1.448925 22 8 0 -1.699779 1.165076 -0.203542 23 8 0 -1.697926 -1.164749 -0.196719 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8985760 1.0973530 1.0230059 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3178418618 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001227 -0.000341 0.001582 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542724044260E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-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 0.000765573 -0.000512118 0.000483769 2 6 -0.000660042 0.000543741 -0.000704606 3 6 -0.000209433 -0.000444553 -0.000003729 4 6 0.000211328 0.000199288 0.000302683 5 1 -0.000006987 -0.000030117 0.000091282 6 1 0.000047772 0.000047564 0.000032984 7 1 0.000085789 -0.000105813 -0.000006785 8 1 -0.000004659 0.000008393 0.000020651 9 6 0.000073862 0.000010353 -0.000096343 10 1 -0.000032663 -0.000030089 -0.000023577 11 1 -0.000007763 0.000024765 0.000007755 12 6 0.000011351 0.000205612 -0.000237891 13 1 -0.000043164 0.000032959 0.000008269 14 1 -0.000052802 -0.000037740 -0.000035443 15 6 -0.000160607 0.000949174 0.000084098 16 6 -0.000003796 -0.000818698 0.000096565 17 6 -0.000017070 0.000009752 -0.000105803 18 1 0.000110590 0.000111402 -0.000008094 19 1 0.000060402 -0.000072674 0.000019160 20 1 -0.000000090 0.000003475 -0.000004759 21 1 0.000028834 -0.000007364 0.000000456 22 8 -0.000162771 -0.000068069 0.000125907 23 8 -0.000033653 -0.000019241 -0.000046548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000949174 RMS 0.000258139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001062346 RMS 0.000128794 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 15 20 21 22 30 31 32 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08014 0.00087 0.00237 0.00356 0.00440 Eigenvalues --- 0.00994 0.01433 0.01632 0.01759 0.02223 Eigenvalues --- 0.02417 0.02643 0.02952 0.03033 0.03101 Eigenvalues --- 0.03176 0.03451 0.03544 0.03778 0.03913 Eigenvalues --- 0.04098 0.04754 0.05667 0.05777 0.05995 Eigenvalues --- 0.06143 0.06422 0.06634 0.06742 0.07256 Eigenvalues --- 0.08339 0.08792 0.09101 0.09387 0.09475 Eigenvalues --- 0.09652 0.10545 0.11942 0.13890 0.19732 Eigenvalues --- 0.22583 0.23411 0.23954 0.24018 0.25149 Eigenvalues --- 0.25469 0.25835 0.25842 0.25875 0.26382 Eigenvalues --- 0.26504 0.27012 0.28312 0.28856 0.30804 Eigenvalues --- 0.31542 0.32961 0.33099 0.34544 0.42680 Eigenvalues --- 0.46221 0.49968 0.66850 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D73 D5 1 -0.56939 -0.56346 0.15806 -0.14202 0.13577 D31 D69 D32 D35 D37 1 -0.12924 -0.12892 -0.12723 0.12504 0.11556 RFO step: Lambda0=1.010016872D-08 Lambda=-1.81632927D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00480179 RMS(Int)= 0.00001426 Iteration 2 RMS(Cart)= 0.00001747 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62979 -0.00106 0.00000 -0.00426 -0.00426 2.62553 R2 2.65709 -0.00001 0.00000 0.00043 0.00043 2.65752 R3 2.05108 -0.00004 0.00000 0.00007 0.00007 2.05115 R4 2.05883 -0.00004 0.00000 0.00040 0.00040 2.05923 R5 2.84811 -0.00010 0.00000 0.00134 0.00133 2.84945 R6 4.05999 -0.00016 0.00000 -0.00607 -0.00607 4.05392 R7 2.62906 -0.00046 0.00000 -0.00209 -0.00209 2.62697 R8 2.05925 -0.00009 0.00000 -0.00016 -0.00016 2.05908 R9 2.84968 -0.00040 0.00000 -0.00208 -0.00208 2.84759 R10 4.04775 -0.00006 0.00000 0.00904 0.00904 4.05679 R11 2.05098 -0.00001 0.00000 0.00009 0.00009 2.05107 R12 2.09510 -0.00002 0.00000 0.00001 0.00001 2.09511 R13 2.09784 0.00000 0.00000 -0.00020 -0.00020 2.09764 R14 2.91192 -0.00010 0.00000 0.00018 0.00018 2.91210 R15 2.09514 -0.00003 0.00000 -0.00036 -0.00036 2.09478 R16 2.09767 -0.00001 0.00000 0.00037 0.00037 2.09805 R17 2.64924 -0.00085 0.00000 -0.00349 -0.00349 2.64575 R18 2.02840 -0.00010 0.00000 0.00012 0.00012 2.02853 R19 2.66819 -0.00003 0.00000 0.00118 0.00118 2.66937 R20 2.02875 -0.00008 0.00000 -0.00008 -0.00008 2.02867 R21 2.66939 -0.00005 0.00000 -0.00014 -0.00014 2.66925 R22 2.07519 0.00000 0.00000 0.00012 0.00012 2.07531 R23 2.07421 0.00000 0.00000 -0.00010 -0.00010 2.07410 R24 2.74464 -0.00009 0.00000 0.00007 0.00007 2.74471 R25 2.74446 -0.00009 0.00000 0.00015 0.00014 2.74460 A1 2.05877 0.00007 0.00000 0.00025 0.00025 2.05902 A2 2.11432 -0.00008 0.00000 0.00003 0.00003 2.11434 A3 2.09674 0.00002 0.00000 0.00004 0.00004 2.09677 A4 2.10556 -0.00003 0.00000 0.00108 0.00108 2.10664 A5 2.09783 0.00006 0.00000 0.00074 0.00074 2.09857 A6 1.66713 0.00007 0.00000 0.00249 0.00250 1.66963 A7 2.00484 -0.00003 0.00000 -0.00232 -0.00232 2.00252 A8 1.71161 0.00003 0.00000 0.00133 0.00133 1.71294 A9 1.69704 -0.00010 0.00000 -0.00271 -0.00271 1.69433 A10 2.10570 0.00003 0.00000 0.00088 0.00088 2.10658 A11 2.09736 0.00004 0.00000 0.00016 0.00016 2.09752 A12 1.66832 0.00001 0.00000 0.00085 0.00085 1.66917 A13 2.00372 -0.00006 0.00000 -0.00004 -0.00005 2.00367 A14 1.71283 -0.00001 0.00000 -0.00250 -0.00250 1.71033 A15 1.69817 -0.00001 0.00000 -0.00084 -0.00084 1.69734 A16 2.05869 -0.00004 0.00000 -0.00020 -0.00021 2.05848 A17 2.09710 0.00002 0.00000 -0.00039 -0.00038 2.09672 A18 2.11424 0.00001 0.00000 0.00056 0.00056 2.11480 A19 1.91831 0.00001 0.00000 -0.00093 -0.00093 1.91738 A20 1.88385 0.00001 0.00000 0.00089 0.00089 1.88474 A21 1.96897 -0.00005 0.00000 0.00011 0.00010 1.96907 A22 1.84595 -0.00001 0.00000 -0.00072 -0.00072 1.84522 A23 1.92946 0.00003 0.00000 0.00061 0.00062 1.93008 A24 1.91268 0.00001 0.00000 0.00000 0.00000 1.91268 A25 1.96947 -0.00009 0.00000 -0.00099 -0.00100 1.96847 A26 1.91755 0.00001 0.00000 0.00151 0.00152 1.91907 A27 1.88412 0.00003 0.00000 -0.00103 -0.00103 1.88309 A28 1.92957 0.00006 0.00000 0.00072 0.00073 1.93030 A29 1.91295 0.00001 0.00000 -0.00117 -0.00117 1.91178 A30 1.84550 0.00000 0.00000 0.00103 0.00103 1.84653 A31 1.87886 0.00009 0.00000 0.00236 0.00236 1.88122 A32 1.52909 -0.00001 0.00000 0.00353 0.00353 1.53263 A33 1.79423 -0.00011 0.00000 -0.00339 -0.00338 1.79085 A34 2.30290 -0.00006 0.00000 -0.00100 -0.00101 2.30190 A35 1.90581 0.00010 0.00000 0.00036 0.00035 1.90617 A36 1.94148 -0.00004 0.00000 -0.00133 -0.00133 1.94015 A37 1.88270 -0.00003 0.00000 -0.00232 -0.00233 1.88037 A38 1.53414 0.00009 0.00000 -0.00328 -0.00328 1.53086 A39 1.79095 -0.00007 0.00000 0.00075 0.00075 1.79170 A40 2.30035 -0.00009 0.00000 0.00113 0.00112 2.30147 A41 1.90526 0.00012 0.00000 0.00109 0.00108 1.90634 A42 1.94085 -0.00004 0.00000 0.00077 0.00076 1.94161 A43 2.02311 -0.00001 0.00000 -0.00024 -0.00024 2.02287 A44 1.88822 0.00002 0.00000 0.00028 0.00028 1.88850 A45 1.88867 0.00003 0.00000 0.00000 0.00000 1.88867 A46 1.89801 0.00003 0.00000 -0.00018 -0.00018 1.89784 A47 1.89783 0.00003 0.00000 -0.00002 -0.00001 1.89781 A48 1.86157 -0.00011 0.00000 0.00020 0.00019 1.86176 A49 1.87489 -0.00006 0.00000 -0.00052 -0.00053 1.87436 A50 1.87477 -0.00006 0.00000 -0.00042 -0.00043 1.87434 D1 -2.95375 0.00000 0.00000 -0.00286 -0.00286 -2.95661 D2 0.61481 0.00001 0.00000 -0.00095 -0.00095 0.61386 D3 -1.15999 0.00007 0.00000 0.00054 0.00055 -1.15944 D4 0.01313 0.00001 0.00000 -0.00083 -0.00083 0.01230 D5 -2.70149 0.00002 0.00000 0.00108 0.00108 -2.70041 D6 1.80690 0.00008 0.00000 0.00257 0.00258 1.80947 D7 0.00070 0.00001 0.00000 -0.00183 -0.00183 -0.00113 D8 2.97078 -0.00003 0.00000 -0.00198 -0.00199 2.96879 D9 -2.96801 0.00001 0.00000 -0.00384 -0.00384 -2.97185 D10 0.00206 -0.00003 0.00000 -0.00399 -0.00399 -0.00193 D11 -2.74825 -0.00003 0.00000 0.00559 0.00559 -2.74266 D12 1.52962 -0.00004 0.00000 0.00644 0.00644 1.53607 D13 -0.58622 -0.00002 0.00000 0.00576 0.00576 -0.58045 D14 0.79692 -0.00003 0.00000 0.00665 0.00665 0.80357 D15 -1.20839 -0.00003 0.00000 0.00750 0.00750 -1.20089 D16 2.95896 -0.00001 0.00000 0.00682 0.00682 2.96578 D17 -0.99032 0.00000 0.00000 0.00704 0.00704 -0.98328 D18 -2.99563 0.00000 0.00000 0.00790 0.00790 -2.98774 D19 1.17171 0.00002 0.00000 0.00722 0.00722 1.17893 D20 1.01584 0.00000 0.00000 0.00156 0.00156 1.01741 D21 -1.31478 0.00005 0.00000 0.00065 0.00064 -1.31414 D22 3.02684 0.00010 0.00000 0.00135 0.00135 3.02820 D23 -3.13697 -0.00002 0.00000 0.00351 0.00352 -3.13345 D24 0.81560 0.00004 0.00000 0.00260 0.00259 0.81819 D25 -1.12596 0.00008 0.00000 0.00330 0.00331 -1.12266 D26 -1.10372 -0.00006 0.00000 0.00080 0.00081 -1.10291 D27 2.84884 -0.00001 0.00000 -0.00012 -0.00012 2.84873 D28 0.90728 0.00004 0.00000 0.00059 0.00060 0.90788 D29 2.95766 -0.00006 0.00000 -0.00381 -0.00381 2.95385 D30 -0.01065 -0.00002 0.00000 -0.00356 -0.00356 -0.01421 D31 -0.61510 -0.00007 0.00000 -0.00116 -0.00116 -0.61626 D32 2.69978 -0.00003 0.00000 -0.00091 -0.00091 2.69887 D33 1.16166 -0.00007 0.00000 -0.00159 -0.00159 1.16008 D34 -1.80664 -0.00003 0.00000 -0.00134 -0.00134 -1.80798 D35 0.58547 0.00000 0.00000 0.00570 0.00570 0.59116 D36 2.74743 0.00001 0.00000 0.00706 0.00706 2.75449 D37 -1.53121 0.00003 0.00000 0.00851 0.00851 -1.52271 D38 -2.96338 0.00002 0.00000 0.00842 0.00842 -2.95497 D39 -0.80142 0.00003 0.00000 0.00978 0.00978 -0.79164 D40 1.20312 0.00004 0.00000 0.01123 0.01123 1.21435 D41 -1.17445 -0.00001 0.00000 0.00517 0.00517 -1.16928 D42 0.98751 0.00000 0.00000 0.00653 0.00654 0.99405 D43 2.99205 0.00001 0.00000 0.00798 0.00798 3.00003 D44 -1.01860 0.00008 0.00000 0.00309 0.00309 -1.01551 D45 1.31227 0.00001 0.00000 0.00237 0.00237 1.31464 D46 -3.02900 -0.00001 0.00000 0.00245 0.00245 -3.02655 D47 3.13355 0.00005 0.00000 0.00250 0.00250 3.13604 D48 -0.81877 -0.00002 0.00000 0.00178 0.00178 -0.81698 D49 1.12314 -0.00004 0.00000 0.00186 0.00186 1.12501 D50 1.10095 0.00012 0.00000 0.00327 0.00326 1.10421 D51 -2.85137 0.00005 0.00000 0.00255 0.00255 -2.84882 D52 -0.90946 0.00003 0.00000 0.00263 0.00263 -0.90683 D53 0.00062 -0.00002 0.00000 -0.00756 -0.00756 -0.00694 D54 -2.15471 -0.00001 0.00000 -0.00936 -0.00936 -2.16407 D55 2.10086 -0.00004 0.00000 -0.01034 -0.01034 2.09052 D56 2.15648 -0.00002 0.00000 -0.00824 -0.00824 2.14825 D57 0.00116 -0.00001 0.00000 -0.01004 -0.01004 -0.00888 D58 -2.02646 -0.00004 0.00000 -0.01102 -0.01102 -2.03747 D59 -2.09877 -0.00001 0.00000 -0.00876 -0.00876 -2.10752 D60 2.02910 0.00001 0.00000 -0.01056 -0.01056 2.01854 D61 0.00148 -0.00002 0.00000 -0.01154 -0.01154 -0.01006 D62 0.00136 0.00004 0.00000 -0.00241 -0.00241 -0.00104 D63 -1.80834 -0.00001 0.00000 0.00406 0.00406 -1.80428 D64 1.93502 0.00000 0.00000 -0.00217 -0.00217 1.93286 D65 1.80131 0.00007 0.00000 0.00453 0.00452 1.80583 D66 -0.00839 0.00002 0.00000 0.01099 0.01099 0.00260 D67 -2.54821 0.00004 0.00000 0.00476 0.00476 -2.54345 D68 -1.93448 0.00007 0.00000 0.00018 0.00018 -1.93430 D69 2.53901 0.00002 0.00000 0.00665 0.00665 2.54565 D70 -0.00081 0.00004 0.00000 0.00042 0.00042 -0.00039 D71 -1.95032 -0.00013 0.00000 -0.00735 -0.00735 -1.95767 D72 0.04113 -0.00004 0.00000 -0.00617 -0.00617 0.03496 D73 2.71961 -0.00006 0.00000 -0.00957 -0.00957 2.71005 D74 1.95415 -0.00004 0.00000 0.00366 0.00366 1.95781 D75 -0.03984 -0.00002 0.00000 0.00550 0.00550 -0.03434 D76 -2.71169 0.00002 0.00000 0.00054 0.00054 -2.71115 D77 -2.09261 0.00004 0.00000 0.00914 0.00914 -2.08347 D78 1.97962 0.00002 0.00000 0.00937 0.00937 1.98899 D79 -0.06430 0.00003 0.00000 0.00937 0.00937 -0.05493 D80 2.09182 -0.00002 0.00000 -0.00869 -0.00869 2.08312 D81 -1.98024 0.00000 0.00000 -0.00900 -0.00900 -1.98924 D82 0.06381 -0.00001 0.00000 -0.00911 -0.00911 0.05469 Item Value Threshold Converged? Maximum Force 0.001062 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.022186 0.001800 NO RMS Displacement 0.004804 0.001200 NO Predicted change in Energy=-9.104765D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.797313 0.045055 0.085153 2 6 0 -0.859993 -0.621510 0.864560 3 6 0 -0.793292 2.086921 0.836818 4 6 0 -1.762650 1.450846 0.069858 5 1 0 -2.429067 -0.492130 -0.615175 6 1 0 -0.731941 -1.700327 0.779708 7 1 0 -0.610014 3.155415 0.727268 8 1 0 -2.366173 2.003036 -0.643510 9 6 0 -0.408456 -0.033888 2.177750 10 1 0 0.585317 -0.442306 2.451235 11 1 0 -1.105324 -0.384017 2.967648 12 6 0 -0.375828 1.506719 2.163387 13 1 0 0.631783 1.878031 2.438422 14 1 0 -1.065189 1.899937 2.939782 15 6 0 0.843337 -0.021295 -0.293229 16 6 0 0.879281 1.378246 -0.307235 17 6 0 2.636844 0.646060 0.998845 18 1 0 0.541332 -0.737948 -1.033159 19 1 0 0.612003 2.094280 -1.061105 20 1 0 3.666172 0.615944 0.617228 21 1 0 2.530677 0.659560 2.091184 22 8 0 1.924855 -0.506460 0.475069 23 8 0 1.984258 1.822759 0.452108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389371 0.000000 3 C 2.396305 2.709394 0.000000 4 C 1.406301 2.396038 1.390135 0.000000 5 H 1.085421 2.160636 3.381649 2.165303 0.000000 6 H 2.159579 1.089699 3.788175 3.390595 2.507124 7 H 3.390625 3.787677 1.089620 2.160166 4.291351 8 H 2.165236 3.380990 2.161565 1.085379 2.496120 9 C 2.512790 1.507863 2.538508 2.912298 3.477539 10 H 3.393050 2.153734 3.302104 3.842906 4.300216 11 H 2.995284 2.130626 3.277703 3.492275 3.821073 12 C 2.911380 2.539827 1.506882 2.511824 3.991439 13 H 3.846841 3.309100 2.153975 3.394980 4.930610 14 H 3.482169 3.272055 2.128696 2.987407 4.496651 15 C 2.668447 2.145243 2.898299 3.014996 3.321741 16 C 3.015879 2.897793 2.146761 2.669695 3.812912 17 C 4.567033 3.721913 3.723999 4.567959 5.437278 18 H 2.707947 2.361908 3.641143 3.363896 3.009719 19 H 3.364229 3.640121 2.361572 2.707779 4.017024 20 H 5.518939 4.698791 4.700937 5.519854 6.316532 21 H 4.809706 3.826538 3.828781 4.810878 5.766266 22 O 3.782954 2.814306 3.774230 4.194393 4.488371 23 O 4.194659 3.772841 2.816481 3.784673 5.096591 6 7 8 9 10 6 H 0.000000 7 H 4.857556 0.000000 8 H 4.290823 2.508208 0.000000 9 C 2.199133 3.509441 3.992646 0.000000 10 H 2.472203 4.164669 4.926300 1.108686 0.000000 11 H 2.580536 4.218082 4.508683 1.110024 1.768713 12 C 3.510915 2.198972 3.476560 1.541019 2.192112 13 H 4.173215 2.470185 4.301357 2.192141 2.320838 14 H 4.211755 2.584304 3.813551 2.179833 2.906708 15 C 2.540047 3.639386 3.810718 2.769996 2.788531 16 C 3.640755 2.539001 3.322110 3.134891 3.318129 17 C 4.111237 4.112506 5.437729 3.335566 2.739113 18 H 2.415343 4.425266 4.014774 3.421656 3.497190 19 H 4.426491 2.411972 3.008695 4.007570 4.332611 20 H 4.973420 4.974614 6.316856 4.411361 3.738334 21 H 4.234822 4.237157 5.767376 3.021071 2.264547 22 O 2.928598 4.460773 5.095264 2.926907 2.388244 23 O 4.460627 2.929493 4.489892 3.485693 3.329273 11 12 13 14 15 11 H 0.000000 12 C 2.180340 0.000000 13 H 2.900773 1.108511 0.000000 14 H 2.284477 1.110238 1.769620 0.000000 15 C 3.816040 3.139451 3.333784 4.217341 0.000000 16 C 4.215340 2.774127 2.801728 3.820504 1.400073 17 C 4.352133 3.342616 2.758696 4.363999 2.309001 18 H 4.340875 4.012183 4.347804 5.032257 1.073450 19 H 5.032099 3.423213 3.506258 4.342562 2.262479 20 H 5.412169 4.418354 3.757277 5.424820 3.033711 21 H 3.883008 3.028311 2.282772 3.897295 2.999350 22 O 3.925548 3.492341 3.348520 4.561350 1.412568 23 O 4.554483 2.932296 2.403682 3.936191 2.292981 16 17 18 19 20 16 C 0.000000 17 C 2.308889 0.000000 18 H 2.262620 3.230431 0.000000 19 H 1.073528 3.231210 2.833248 0.000000 20 H 3.033562 1.098205 3.784366 3.785529 0.000000 21 H 2.999339 1.097569 3.958792 3.959376 1.861127 22 O 2.292889 1.452436 2.059727 3.293518 2.076580 23 O 1.412504 1.452381 3.293216 2.060733 2.076657 21 22 23 21 H 0.000000 22 O 2.082894 0.000000 23 O 2.082829 2.330089 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 2.023092 0.707262 -0.699689 2 6 0 1.093729 1.355043 0.104684 3 6 0 1.097162 -1.354337 0.097016 4 6 0 2.024803 -0.699030 -0.704563 5 1 0 2.618109 1.255442 -1.423286 6 1 0 0.934841 2.429509 0.016801 7 1 0 0.938568 -2.428018 0.000426 8 1 0 2.619741 -1.240658 -1.433081 9 6 0 0.699465 0.765692 1.435425 10 1 0 -0.295528 1.150186 1.737647 11 1 0 1.411534 1.139679 2.200438 12 6 0 0.706771 -0.775307 1.432311 13 1 0 -0.281572 -1.170607 1.741687 14 1 0 1.430386 -1.144691 2.188991 15 6 0 -0.629028 0.702179 -0.994380 16 6 0 -0.628720 -0.697889 -0.997967 17 6 0 -2.362710 -0.001891 0.358439 18 1 0 -0.369435 1.420901 -1.748266 19 1 0 -0.366731 -1.412337 -1.755192 20 1 0 -3.404019 -0.001366 0.009540 21 1 0 -2.221760 -0.004490 1.446916 22 8 0 -1.698066 1.164799 -0.195325 23 8 0 -1.697124 -1.165283 -0.200959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9007821 1.0973621 1.0226608 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3529719316 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002584 0.000254 -0.000887 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543075640491E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-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 -0.000518859 -0.000329732 -0.000367201 2 6 0.000002506 -0.000485452 0.001086552 3 6 -0.000561592 0.000456682 0.000058309 4 6 0.000086925 0.000659799 -0.000087235 5 1 -0.000003360 0.000021405 -0.000079607 6 1 0.000102927 0.000033020 -0.000083468 7 1 0.000017798 -0.000000446 -0.000033078 8 1 0.000017627 0.000007356 -0.000023725 9 6 0.000080541 -0.000089078 -0.000084385 10 1 -0.000014133 -0.000010343 0.000050622 11 1 -0.000065634 0.000015079 -0.000073845 12 6 0.000088134 -0.000260975 0.000175409 13 1 0.000022738 -0.000025743 -0.000028943 14 1 0.000051633 0.000031645 0.000030969 15 6 0.000610666 -0.000038537 -0.000388293 16 6 0.000434526 -0.000056393 -0.000315040 17 6 -0.000035028 0.000006120 0.000019233 18 1 -0.000133061 -0.000006669 0.000066661 19 1 -0.000007885 0.000016621 0.000145127 20 1 -0.000000492 0.000008113 0.000008449 21 1 -0.000001694 0.000004894 -0.000010566 22 8 -0.000018371 0.000040649 -0.000003934 23 8 -0.000155911 0.000001986 -0.000062012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086552 RMS 0.000240001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000703288 RMS 0.000106442 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 15 20 21 22 30 31 32 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08189 0.00068 0.00290 0.00377 0.00451 Eigenvalues --- 0.00993 0.01455 0.01633 0.01750 0.02217 Eigenvalues --- 0.02409 0.02649 0.02945 0.03025 0.03101 Eigenvalues --- 0.03164 0.03467 0.03546 0.03761 0.03930 Eigenvalues --- 0.04078 0.04758 0.05687 0.05778 0.05996 Eigenvalues --- 0.06149 0.06425 0.06612 0.06742 0.07254 Eigenvalues --- 0.08332 0.08793 0.09103 0.09387 0.09478 Eigenvalues --- 0.09652 0.10548 0.11956 0.13888 0.19742 Eigenvalues --- 0.22603 0.23409 0.23960 0.24010 0.25150 Eigenvalues --- 0.25476 0.25835 0.25842 0.25874 0.26397 Eigenvalues --- 0.26504 0.27012 0.28304 0.28858 0.30826 Eigenvalues --- 0.31553 0.32980 0.33093 0.34530 0.42819 Eigenvalues --- 0.46237 0.49971 0.66986 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D5 1 -0.57877 -0.55502 0.14686 -0.13876 0.13423 D31 D13 D73 D32 D12 1 -0.12697 -0.12673 -0.12519 -0.12361 -0.12151 RFO step: Lambda0=4.366501062D-06 Lambda=-1.04432529D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00415209 RMS(Int)= 0.00001424 Iteration 2 RMS(Cart)= 0.00001654 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62553 0.00070 0.00000 0.00143 0.00143 2.62696 R2 2.65752 0.00059 0.00000 0.00005 0.00005 2.65757 R3 2.05115 0.00004 0.00000 -0.00012 -0.00012 2.05103 R4 2.05923 -0.00001 0.00000 -0.00011 -0.00011 2.05912 R5 2.84945 -0.00013 0.00000 -0.00034 -0.00034 2.84911 R6 4.05392 0.00052 0.00000 -0.00313 -0.00313 4.05079 R7 2.62697 -0.00001 0.00000 0.00032 0.00032 2.62730 R8 2.05908 0.00001 0.00000 -0.00003 -0.00003 2.05905 R9 2.84759 0.00037 0.00000 0.00047 0.00047 2.84807 R10 4.05679 0.00042 0.00000 0.00060 0.00060 4.05739 R11 2.05107 0.00001 0.00000 0.00002 0.00002 2.05109 R12 2.09511 0.00000 0.00000 -0.00027 -0.00027 2.09485 R13 2.09764 -0.00002 0.00000 0.00023 0.00023 2.09787 R14 2.91210 0.00010 0.00000 -0.00008 -0.00008 2.91202 R15 2.09478 0.00000 0.00000 0.00030 0.00030 2.09508 R16 2.09805 0.00000 0.00000 -0.00027 -0.00027 2.09778 R17 2.64575 0.00017 0.00000 0.00075 0.00075 2.64650 R18 2.02853 0.00000 0.00000 0.00008 0.00008 2.02861 R19 2.66937 -0.00004 0.00000 -0.00013 -0.00013 2.66923 R20 2.02867 -0.00009 0.00000 -0.00022 -0.00022 2.02846 R21 2.66925 -0.00015 0.00000 -0.00028 -0.00028 2.66896 R22 2.07531 0.00000 0.00000 -0.00002 -0.00002 2.07528 R23 2.07410 -0.00001 0.00000 0.00001 0.00001 2.07411 R24 2.74471 -0.00001 0.00000 -0.00022 -0.00022 2.74448 R25 2.74460 -0.00002 0.00000 0.00014 0.00014 2.74474 A1 2.05902 -0.00012 0.00000 -0.00058 -0.00059 2.05844 A2 2.11434 0.00010 0.00000 0.00029 0.00029 2.11464 A3 2.09677 0.00001 0.00000 0.00020 0.00020 2.09697 A4 2.10664 0.00000 0.00000 0.00004 0.00004 2.10668 A5 2.09857 0.00002 0.00000 -0.00129 -0.00130 2.09727 A6 1.66963 -0.00007 0.00000 0.00002 0.00003 1.66965 A7 2.00252 0.00001 0.00000 0.00066 0.00066 2.00318 A8 1.71294 -0.00002 0.00000 -0.00193 -0.00194 1.71100 A9 1.69433 0.00002 0.00000 0.00340 0.00340 1.69773 A10 2.10658 -0.00006 0.00000 -0.00041 -0.00041 2.10617 A11 2.09752 0.00000 0.00000 0.00113 0.00113 2.09865 A12 1.66917 0.00004 0.00000 -0.00062 -0.00062 1.66855 A13 2.00367 0.00008 0.00000 -0.00028 -0.00028 2.00339 A14 1.71033 -0.00001 0.00000 0.00167 0.00167 1.71200 A15 1.69734 -0.00009 0.00000 -0.00211 -0.00212 1.69522 A16 2.05848 -0.00002 0.00000 0.00028 0.00028 2.05876 A17 2.09672 0.00002 0.00000 0.00002 0.00002 2.09674 A18 2.11480 0.00000 0.00000 -0.00028 -0.00027 2.11453 A19 1.91738 -0.00001 0.00000 0.00092 0.00093 1.91831 A20 1.88474 -0.00004 0.00000 -0.00127 -0.00126 1.88348 A21 1.96907 0.00005 0.00000 -0.00005 -0.00007 1.96899 A22 1.84522 0.00002 0.00000 0.00085 0.00085 1.84607 A23 1.93008 -0.00003 0.00000 0.00004 0.00005 1.93013 A24 1.91268 0.00001 0.00000 -0.00048 -0.00048 1.91221 A25 1.96847 0.00011 0.00000 0.00017 0.00015 1.96862 A26 1.91907 -0.00001 0.00000 -0.00105 -0.00104 1.91802 A27 1.88309 -0.00005 0.00000 0.00117 0.00118 1.88427 A28 1.93030 -0.00007 0.00000 -0.00027 -0.00026 1.93003 A29 1.91178 0.00000 0.00000 0.00073 0.00073 1.91251 A30 1.84653 0.00001 0.00000 -0.00076 -0.00076 1.84577 A31 1.88122 0.00000 0.00000 0.00014 0.00014 1.88136 A32 1.53263 -0.00001 0.00000 0.00031 0.00031 1.53294 A33 1.79085 -0.00005 0.00000 0.00055 0.00055 1.79140 A34 2.30190 0.00003 0.00000 -0.00079 -0.00079 2.30111 A35 1.90617 -0.00002 0.00000 -0.00008 -0.00009 1.90608 A36 1.94015 0.00002 0.00000 0.00037 0.00037 1.94052 A37 1.88037 0.00004 0.00000 -0.00009 -0.00009 1.88028 A38 1.53086 -0.00009 0.00000 0.00095 0.00095 1.53181 A39 1.79170 -0.00002 0.00000 -0.00050 -0.00050 1.79120 A40 2.30147 0.00011 0.00000 0.00009 0.00010 2.30157 A41 1.90634 -0.00002 0.00000 -0.00021 -0.00021 1.90614 A42 1.94161 -0.00004 0.00000 -0.00016 -0.00016 1.94146 A43 2.02287 0.00000 0.00000 0.00001 0.00001 2.02288 A44 1.88850 0.00001 0.00000 0.00010 0.00011 1.88861 A45 1.88867 0.00000 0.00000 -0.00012 -0.00012 1.88856 A46 1.89784 0.00000 0.00000 0.00004 0.00004 1.89788 A47 1.89781 -0.00001 0.00000 -0.00001 -0.00001 1.89780 A48 1.86176 0.00001 0.00000 -0.00003 -0.00003 1.86173 A49 1.87436 -0.00001 0.00000 0.00009 0.00009 1.87444 A50 1.87434 0.00004 0.00000 0.00013 0.00013 1.87446 D1 -2.95661 0.00006 0.00000 0.00072 0.00072 -2.95590 D2 0.61386 -0.00002 0.00000 0.00218 0.00218 0.61604 D3 -1.15944 -0.00001 0.00000 -0.00156 -0.00156 -1.16100 D4 0.01230 0.00003 0.00000 0.00014 0.00014 0.01244 D5 -2.70041 -0.00005 0.00000 0.00160 0.00160 -2.69881 D6 1.80947 -0.00003 0.00000 -0.00213 -0.00213 1.80734 D7 -0.00113 0.00001 0.00000 0.00153 0.00153 0.00040 D8 2.96879 0.00002 0.00000 0.00168 0.00168 2.97047 D9 -2.97185 0.00002 0.00000 0.00210 0.00209 -2.96976 D10 -0.00193 0.00003 0.00000 0.00224 0.00224 0.00031 D11 -2.74266 0.00003 0.00000 -0.00973 -0.00973 -2.75239 D12 1.53607 0.00003 0.00000 -0.01053 -0.01053 1.52553 D13 -0.58045 0.00002 0.00000 -0.00902 -0.00902 -0.58947 D14 0.80357 -0.00005 0.00000 -0.00824 -0.00824 0.79533 D15 -1.20089 -0.00004 0.00000 -0.00904 -0.00904 -1.20993 D16 2.96578 -0.00005 0.00000 -0.00753 -0.00753 2.95825 D17 -0.98328 -0.00004 0.00000 -0.00792 -0.00792 -0.99120 D18 -2.98774 -0.00004 0.00000 -0.00872 -0.00872 -2.99645 D19 1.17893 -0.00005 0.00000 -0.00720 -0.00720 1.17172 D20 1.01741 0.00004 0.00000 -0.00074 -0.00074 1.01667 D21 -1.31414 0.00001 0.00000 -0.00005 -0.00005 -1.31419 D22 3.02820 -0.00001 0.00000 -0.00052 -0.00052 3.02767 D23 -3.13345 0.00002 0.00000 -0.00109 -0.00109 -3.13454 D24 0.81819 -0.00001 0.00000 -0.00040 -0.00040 0.81779 D25 -1.12266 -0.00003 0.00000 -0.00088 -0.00088 -1.12354 D26 -1.10291 0.00003 0.00000 -0.00007 -0.00006 -1.10297 D27 2.84873 0.00001 0.00000 0.00062 0.00063 2.84935 D28 0.90788 -0.00001 0.00000 0.00015 0.00015 0.90803 D29 2.95385 0.00002 0.00000 0.00035 0.00035 2.95420 D30 -0.01421 0.00001 0.00000 0.00018 0.00018 -0.01403 D31 -0.61626 0.00010 0.00000 0.00148 0.00148 -0.61477 D32 2.69887 0.00009 0.00000 0.00130 0.00130 2.70018 D33 1.16008 0.00001 0.00000 -0.00114 -0.00114 1.15893 D34 -1.80798 0.00000 0.00000 -0.00132 -0.00132 -1.80930 D35 0.59116 0.00000 0.00000 -0.00824 -0.00824 0.58293 D36 2.75449 -0.00002 0.00000 -0.00925 -0.00925 2.74524 D37 -1.52271 -0.00004 0.00000 -0.01006 -0.01006 -1.53277 D38 -2.95497 0.00005 0.00000 -0.00723 -0.00723 -2.96219 D39 -0.79164 0.00003 0.00000 -0.00824 -0.00824 -0.79988 D40 1.21435 0.00001 0.00000 -0.00905 -0.00905 1.20530 D41 -1.16928 0.00001 0.00000 -0.00647 -0.00647 -1.17575 D42 0.99405 -0.00001 0.00000 -0.00749 -0.00749 0.98656 D43 3.00003 -0.00003 0.00000 -0.00829 -0.00829 2.99174 D44 -1.01551 -0.00011 0.00000 -0.00131 -0.00131 -1.01683 D45 1.31464 -0.00002 0.00000 -0.00085 -0.00085 1.31379 D46 -3.02655 -0.00009 0.00000 -0.00082 -0.00082 -3.02737 D47 3.13604 -0.00006 0.00000 -0.00109 -0.00109 3.13495 D48 -0.81698 0.00003 0.00000 -0.00063 -0.00063 -0.81761 D49 1.12501 -0.00004 0.00000 -0.00060 -0.00060 1.12441 D50 1.10421 -0.00012 0.00000 -0.00069 -0.00069 1.10352 D51 -2.84882 -0.00003 0.00000 -0.00023 -0.00023 -2.84905 D52 -0.90683 -0.00010 0.00000 -0.00019 -0.00020 -0.90703 D53 -0.00694 0.00002 0.00000 0.01118 0.01118 0.00423 D54 -2.16407 0.00001 0.00000 0.01263 0.01263 -2.15144 D55 2.09052 0.00004 0.00000 0.01328 0.01328 2.10380 D56 2.14825 0.00003 0.00000 0.01238 0.01238 2.16062 D57 -0.00888 0.00002 0.00000 0.01383 0.01383 0.00495 D58 -2.03747 0.00004 0.00000 0.01448 0.01448 -2.02300 D59 -2.10752 0.00004 0.00000 0.01316 0.01316 -2.09437 D60 2.01854 0.00003 0.00000 0.01461 0.01461 2.03315 D61 -0.01006 0.00005 0.00000 0.01526 0.01526 0.00520 D62 -0.00104 -0.00006 0.00000 0.00141 0.00142 0.00037 D63 -1.80428 -0.00003 0.00000 0.00008 0.00008 -1.80420 D64 1.93286 -0.00008 0.00000 0.00070 0.00070 1.93355 D65 1.80583 -0.00006 0.00000 0.00158 0.00158 1.80741 D66 0.00260 -0.00003 0.00000 0.00024 0.00024 0.00284 D67 -2.54345 -0.00008 0.00000 0.00086 0.00086 -2.54260 D68 -1.93430 0.00001 0.00000 0.00074 0.00074 -1.93355 D69 2.54565 0.00004 0.00000 -0.00059 -0.00059 2.54506 D70 -0.00039 -0.00001 0.00000 0.00003 0.00003 -0.00037 D71 -1.95767 0.00004 0.00000 0.00062 0.00062 -1.95705 D72 0.03496 0.00000 0.00000 0.00101 0.00101 0.03598 D73 2.71005 0.00006 0.00000 -0.00003 -0.00003 2.71001 D74 1.95781 0.00004 0.00000 -0.00147 -0.00148 1.95634 D75 -0.03434 0.00001 0.00000 -0.00105 -0.00105 -0.03539 D76 -2.71115 -0.00008 0.00000 -0.00067 -0.00067 -2.71182 D77 -2.08347 0.00000 0.00000 -0.00153 -0.00153 -2.08500 D78 1.98899 0.00000 0.00000 -0.00164 -0.00164 1.98735 D79 -0.05493 0.00000 0.00000 -0.00163 -0.00163 -0.05656 D80 2.08312 0.00001 0.00000 0.00169 0.00169 2.08482 D81 -1.98924 0.00000 0.00000 0.00162 0.00162 -1.98762 D82 0.05469 -0.00001 0.00000 0.00164 0.00164 0.05634 Item Value Threshold Converged? Maximum Force 0.000703 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.022135 0.001800 NO RMS Displacement 0.004152 0.001200 NO Predicted change in Energy=-3.053860D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796476 0.044312 0.084168 2 6 0 -0.858264 -0.622026 0.864046 3 6 0 -0.793765 2.086559 0.837727 4 6 0 -1.763136 1.450181 0.070725 5 1 0 -2.426715 -0.492731 -0.617537 6 1 0 -0.728151 -1.700429 0.777838 7 1 0 -0.612351 3.155457 0.729191 8 1 0 -2.367850 2.002788 -0.641325 9 6 0 -0.411819 -0.034916 2.178999 10 1 0 0.577954 -0.447516 2.460038 11 1 0 -1.116669 -0.380300 2.964057 12 6 0 -0.372012 1.505460 2.162830 13 1 0 0.639406 1.872051 2.430773 14 1 0 -1.053476 1.903407 2.943574 15 6 0 0.843423 -0.021539 -0.292947 16 6 0 0.878264 1.378413 -0.308049 17 6 0 2.636131 0.648251 0.998836 18 1 0 0.542054 -0.738415 -1.032984 19 1 0 0.610555 2.093644 -1.062365 20 1 0 3.665905 0.618766 0.618412 21 1 0 2.528708 0.662573 2.091046 22 8 0 1.925674 -0.505121 0.475187 23 8 0 1.983227 1.824059 0.450372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390128 0.000000 3 C 2.396676 2.709481 0.000000 4 C 1.406328 2.396287 1.390306 0.000000 5 H 1.085360 2.161445 3.381872 2.165398 0.000000 6 H 2.160235 1.089639 3.788030 3.390802 2.508131 7 H 3.390785 3.787880 1.089602 2.160057 4.291255 8 H 2.165280 3.381514 2.161563 1.085389 2.496327 9 C 2.512343 1.507685 2.538809 2.911423 3.477070 10 H 3.394786 2.154151 3.306817 3.845877 4.301343 11 H 2.989347 2.129613 3.272757 3.484243 3.815322 12 C 2.912883 2.539582 1.507133 2.513003 3.993121 13 H 3.844568 3.304250 2.153552 3.394113 4.928031 14 H 3.490628 3.277248 2.129691 2.993708 4.506526 15 C 2.667512 2.143585 2.898773 3.015355 3.319817 16 C 3.014613 2.896738 2.147080 2.669384 3.810492 17 C 4.566111 3.720560 3.722750 4.567059 5.435707 18 H 2.707289 2.360754 3.642040 3.364822 3.007748 19 H 3.362751 3.639141 2.362734 2.707830 4.014002 20 H 5.518425 4.697660 4.700124 5.519573 6.315300 21 H 4.808016 3.824566 3.825881 4.808528 5.764318 22 O 3.782747 2.813395 3.774068 4.194534 4.487482 23 O 4.193776 3.772072 2.816138 3.784065 5.094657 6 7 8 9 10 6 H 0.000000 7 H 4.857510 0.000000 8 H 4.291439 2.507735 0.000000 9 C 2.199375 3.510076 3.991556 0.000000 10 H 2.470931 4.170620 4.929524 1.108545 0.000000 11 H 2.583262 4.213139 4.499260 1.110144 1.769265 12 C 3.510379 2.198994 3.477641 1.540975 2.192004 13 H 4.167136 2.471722 4.300984 2.192028 2.320565 14 H 4.217094 2.581804 3.819548 2.180228 2.902104 15 C 2.536749 3.641064 3.812026 2.772423 2.798367 16 C 3.638542 2.540803 3.322374 3.138029 3.329642 17 C 4.108958 4.112350 5.437345 3.339087 2.751711 18 H 2.412046 4.427206 4.016857 3.423685 3.505298 19 H 4.424191 2.415081 3.009389 4.010294 4.343487 20 H 4.971098 4.974992 6.317330 4.414812 3.750198 21 H 4.232662 4.235017 5.765267 3.023397 2.274620 22 O 2.926286 4.461605 5.096132 2.930520 2.399855 23 O 4.458791 2.930424 4.489501 3.490013 3.342694 11 12 13 14 15 11 H 0.000000 12 C 2.180039 0.000000 13 H 2.905387 1.108670 0.000000 14 H 2.284673 1.110097 1.769123 0.000000 15 C 3.818213 3.136853 3.323546 4.216481 0.000000 16 C 4.216576 2.772107 2.793184 3.818414 1.400467 17 C 4.359303 3.337456 2.745003 4.355527 2.308923 18 H 4.342344 4.010451 4.338390 5.033682 1.073494 19 H 5.031478 3.422467 3.500278 4.341973 2.262793 20 H 5.419705 4.413188 3.743671 5.415647 3.034299 21 H 3.890823 3.021553 2.268857 3.885680 2.998603 22 O 3.932672 3.488544 3.336128 4.557332 1.412498 23 O 4.559295 2.929364 2.393773 3.929875 2.293013 16 17 18 19 20 16 C 0.000000 17 C 2.308936 0.000000 18 H 2.262638 3.230525 0.000000 19 H 1.073413 3.231203 2.833040 0.000000 20 H 3.034195 1.098192 3.785167 3.786217 0.000000 21 H 2.998675 1.097573 3.958424 3.958696 1.861126 22 O 2.293084 1.452318 2.059954 3.293507 2.076545 23 O 1.412355 1.452453 3.292962 2.060407 2.076625 21 22 23 21 H 0.000000 22 O 2.082825 0.000000 23 O 2.082885 2.330023 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 2.022866 0.705027 -0.701709 2 6 0 1.093463 1.354529 0.102540 3 6 0 1.096213 -1.354949 0.099459 4 6 0 2.024437 -0.701300 -0.703094 5 1 0 2.616805 1.251508 -1.427382 6 1 0 0.933632 2.428582 0.012113 7 1 0 0.938348 -2.428920 0.005133 8 1 0 2.619914 -1.244816 -1.429776 9 6 0 0.703907 0.767846 1.435642 10 1 0 -0.286489 1.158122 1.744954 11 1 0 1.424444 1.137389 2.195039 12 6 0 0.702309 -0.773125 1.432790 13 1 0 -0.290559 -1.162422 1.735792 14 1 0 1.418013 -1.147275 2.194429 15 6 0 -0.628502 0.701992 -0.994724 16 6 0 -0.628631 -0.698472 -0.997766 17 6 0 -2.361877 -0.001004 0.358914 18 1 0 -0.368898 1.419740 -1.749596 19 1 0 -0.367141 -1.413296 -1.754645 20 1 0 -3.403632 -0.000400 0.011392 21 1 0 -2.219483 -0.003248 1.447209 22 8 0 -1.697609 1.165120 -0.196179 23 8 0 -1.697400 -1.164898 -0.200943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9003298 1.0975791 1.0229538 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3588631452 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000600 -0.000021 0.000371 Ang= 0.08 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) = -0.543274042383E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-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 -0.000205521 -0.000181146 -0.000159696 2 6 -0.000047234 -0.000244282 0.000494874 3 6 -0.000314417 0.000235968 0.000073538 4 6 0.000034755 0.000329113 -0.000029083 5 1 -0.000004558 0.000009005 -0.000027638 6 1 0.000030238 0.000010343 -0.000032197 7 1 0.000051481 -0.000010422 -0.000046971 8 1 0.000012978 0.000003846 -0.000015686 9 6 0.000030526 -0.000026679 -0.000045943 10 1 0.000007509 0.000005315 -0.000012725 11 1 0.000005456 -0.000008901 -0.000010407 12 6 0.000069999 -0.000111901 0.000064082 13 1 -0.000011576 0.000012480 0.000028976 14 1 -0.000019869 -0.000007143 -0.000012427 15 6 0.000244983 -0.000000345 -0.000191740 16 6 0.000277643 -0.000051733 -0.000190057 17 6 -0.000018855 0.000000285 0.000006702 18 1 -0.000040154 -0.000006001 0.000026668 19 1 -0.000034341 0.000023476 0.000093109 20 1 -0.000000548 0.000003470 0.000003281 21 1 0.000003519 0.000001768 -0.000004762 22 8 -0.000017144 -0.000004334 0.000012895 23 8 -0.000054870 0.000017818 -0.000024793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494874 RMS 0.000116953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301296 RMS 0.000050262 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 15 20 21 22 30 31 32 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08323 0.00096 0.00287 0.00372 0.00447 Eigenvalues --- 0.00995 0.01453 0.01634 0.01723 0.02210 Eigenvalues --- 0.02401 0.02660 0.02938 0.03026 0.03101 Eigenvalues --- 0.03160 0.03471 0.03545 0.03756 0.03938 Eigenvalues --- 0.04082 0.04761 0.05705 0.05779 0.05998 Eigenvalues --- 0.06161 0.06426 0.06605 0.06767 0.07249 Eigenvalues --- 0.08329 0.08794 0.09105 0.09387 0.09480 Eigenvalues --- 0.09653 0.10602 0.11980 0.13890 0.19785 Eigenvalues --- 0.22625 0.23414 0.23961 0.24012 0.25150 Eigenvalues --- 0.25481 0.25835 0.25842 0.25873 0.26417 Eigenvalues --- 0.26505 0.27012 0.28313 0.28859 0.30855 Eigenvalues --- 0.31553 0.33007 0.33104 0.34539 0.43011 Eigenvalues --- 0.46279 0.49962 0.67094 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D5 1 -0.59228 -0.54753 0.14240 -0.14105 0.12847 D31 D35 D32 D2 R7 1 -0.12525 0.12193 -0.12054 0.11869 0.11773 RFO step: Lambda0=1.206790211D-06 Lambda=-1.98356360D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00177900 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62696 0.00030 0.00000 0.00066 0.00066 2.62763 R2 2.65757 0.00030 0.00000 -0.00002 -0.00002 2.65756 R3 2.05103 0.00002 0.00000 0.00003 0.00003 2.05106 R4 2.05912 0.00000 0.00000 -0.00014 -0.00014 2.05898 R5 2.84911 -0.00006 0.00000 -0.00072 -0.00072 2.84839 R6 4.05079 0.00025 0.00000 0.00462 0.00462 4.05541 R7 2.62730 -0.00001 0.00000 0.00077 0.00077 2.62807 R8 2.05905 0.00000 0.00000 -0.00001 -0.00001 2.05904 R9 2.84807 0.00016 0.00000 0.00083 0.00083 2.84890 R10 4.05739 0.00023 0.00000 -0.00718 -0.00718 4.05021 R11 2.05109 0.00001 0.00000 -0.00010 -0.00010 2.05099 R12 2.09485 0.00000 0.00000 0.00009 0.00009 2.09493 R13 2.09787 -0.00001 0.00000 -0.00001 -0.00001 2.09786 R14 2.91202 0.00005 0.00000 0.00000 0.00000 2.91202 R15 2.09508 0.00000 0.00000 -0.00020 -0.00020 2.09489 R16 2.09778 0.00000 0.00000 0.00006 0.00006 2.09784 R17 2.64650 0.00009 0.00000 0.00046 0.00046 2.64696 R18 2.02861 0.00000 0.00000 -0.00023 -0.00023 2.02838 R19 2.66923 -0.00001 0.00000 -0.00044 -0.00044 2.66879 R20 2.02846 -0.00004 0.00000 0.00009 0.00009 2.02855 R21 2.66896 -0.00005 0.00000 0.00025 0.00025 2.66922 R22 2.07528 0.00000 0.00000 -0.00002 -0.00002 2.07526 R23 2.07411 -0.00001 0.00000 -0.00001 -0.00001 2.07411 R24 2.74448 0.00000 0.00000 0.00016 0.00016 2.74465 R25 2.74474 0.00000 0.00000 -0.00025 -0.00025 2.74449 A1 2.05844 -0.00005 0.00000 0.00021 0.00022 2.05865 A2 2.11464 0.00004 0.00000 -0.00008 -0.00008 2.11456 A3 2.09697 0.00000 0.00000 -0.00009 -0.00009 2.09688 A4 2.10668 0.00000 0.00000 -0.00032 -0.00032 2.10636 A5 2.09727 0.00000 0.00000 0.00071 0.00071 2.09798 A6 1.66965 -0.00003 0.00000 -0.00110 -0.00109 1.66856 A7 2.00318 0.00001 0.00000 0.00051 0.00051 2.00370 A8 1.71100 -0.00001 0.00000 0.00018 0.00018 1.71119 A9 1.69773 0.00000 0.00000 -0.00128 -0.00128 1.69645 A10 2.10617 -0.00002 0.00000 0.00028 0.00028 2.10645 A11 2.09865 -0.00001 0.00000 -0.00130 -0.00130 2.09734 A12 1.66855 0.00002 0.00000 0.00110 0.00110 1.66966 A13 2.00339 0.00004 0.00000 0.00002 0.00002 2.00341 A14 1.71200 -0.00001 0.00000 -0.00118 -0.00118 1.71082 A15 1.69522 -0.00004 0.00000 0.00250 0.00250 1.69772 A16 2.05876 -0.00001 0.00000 -0.00045 -0.00045 2.05832 A17 2.09674 0.00001 0.00000 0.00031 0.00031 2.09705 A18 2.11453 0.00000 0.00000 0.00009 0.00009 2.11462 A19 1.91831 -0.00001 0.00000 0.00000 0.00000 1.91831 A20 1.88348 -0.00002 0.00000 0.00028 0.00028 1.88376 A21 1.96899 0.00003 0.00000 -0.00020 -0.00020 1.96879 A22 1.84607 0.00001 0.00000 -0.00018 -0.00018 1.84589 A23 1.93013 -0.00001 0.00000 0.00012 0.00012 1.93025 A24 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A25 1.96862 0.00005 0.00000 0.00024 0.00023 1.96885 A26 1.91802 -0.00001 0.00000 0.00026 0.00026 1.91828 A27 1.88427 -0.00003 0.00000 -0.00062 -0.00062 1.88365 A28 1.93003 -0.00003 0.00000 0.00021 0.00021 1.93025 A29 1.91251 0.00000 0.00000 -0.00033 -0.00032 1.91219 A30 1.84577 0.00001 0.00000 0.00021 0.00021 1.84598 A31 1.88136 0.00001 0.00000 -0.00070 -0.00070 1.88066 A32 1.53294 0.00000 0.00000 -0.00129 -0.00129 1.53165 A33 1.79140 -0.00003 0.00000 -0.00023 -0.00023 1.79117 A34 2.30111 0.00002 0.00000 0.00055 0.00055 2.30165 A35 1.90608 -0.00001 0.00000 0.00014 0.00014 1.90622 A36 1.94052 0.00000 0.00000 0.00062 0.00062 1.94114 A37 1.88028 0.00001 0.00000 0.00082 0.00082 1.88110 A38 1.53181 -0.00005 0.00000 0.00181 0.00181 1.53362 A39 1.79120 0.00000 0.00000 0.00035 0.00035 1.79155 A40 2.30157 0.00006 0.00000 -0.00034 -0.00034 2.30122 A41 1.90614 -0.00001 0.00000 -0.00035 -0.00035 1.90578 A42 1.94146 -0.00002 0.00000 -0.00106 -0.00106 1.94040 A43 2.02288 0.00000 0.00000 -0.00003 -0.00003 2.02285 A44 1.88861 0.00000 0.00000 -0.00007 -0.00007 1.88853 A45 1.88856 0.00000 0.00000 0.00005 0.00005 1.88860 A46 1.89788 0.00000 0.00000 -0.00004 -0.00004 1.89784 A47 1.89780 -0.00001 0.00000 0.00013 0.00013 1.89793 A48 1.86173 0.00001 0.00000 -0.00004 -0.00004 1.86169 A49 1.87444 -0.00001 0.00000 0.00003 0.00003 1.87447 A50 1.87446 0.00001 0.00000 0.00012 0.00012 1.87458 D1 -2.95590 0.00003 0.00000 0.00202 0.00202 -2.95388 D2 0.61604 -0.00001 0.00000 -0.00055 -0.00055 0.61548 D3 -1.16100 0.00000 0.00000 0.00147 0.00147 -1.15953 D4 0.01244 0.00002 0.00000 0.00228 0.00228 0.01472 D5 -2.69881 -0.00003 0.00000 -0.00029 -0.00029 -2.69910 D6 1.80734 -0.00001 0.00000 0.00173 0.00173 1.80907 D7 0.00040 0.00000 0.00000 0.00012 0.00012 0.00052 D8 2.97047 0.00000 0.00000 -0.00018 -0.00018 2.97029 D9 -2.96976 0.00000 0.00000 -0.00014 -0.00014 -2.96990 D10 0.00031 0.00001 0.00000 -0.00044 -0.00044 -0.00013 D11 -2.75239 0.00002 0.00000 0.00357 0.00357 -2.74883 D12 1.52553 0.00003 0.00000 0.00363 0.00363 1.52916 D13 -0.58947 0.00002 0.00000 0.00358 0.00358 -0.58590 D14 0.79533 -0.00001 0.00000 0.00134 0.00134 0.79667 D15 -1.20993 -0.00001 0.00000 0.00140 0.00140 -1.20853 D16 2.95825 -0.00001 0.00000 0.00135 0.00135 2.95960 D17 -0.99120 -0.00001 0.00000 0.00166 0.00166 -0.98954 D18 -2.99645 -0.00001 0.00000 0.00172 0.00172 -2.99474 D19 1.17172 -0.00001 0.00000 0.00167 0.00167 1.17339 D20 1.01667 0.00002 0.00000 0.00009 0.00009 1.01677 D21 -1.31419 0.00000 0.00000 0.00020 0.00020 -1.31398 D22 3.02767 0.00000 0.00000 -0.00013 -0.00013 3.02755 D23 -3.13454 0.00001 0.00000 -0.00044 -0.00044 -3.13498 D24 0.81779 -0.00001 0.00000 -0.00033 -0.00033 0.81746 D25 -1.12354 -0.00001 0.00000 -0.00067 -0.00067 -1.12420 D26 -1.10297 0.00003 0.00000 -0.00016 -0.00016 -1.10313 D27 2.84935 0.00001 0.00000 -0.00005 -0.00005 2.84930 D28 0.90803 0.00001 0.00000 -0.00038 -0.00038 0.90765 D29 2.95420 0.00000 0.00000 0.00077 0.00077 2.95497 D30 -0.01403 -0.00001 0.00000 0.00105 0.00105 -0.01299 D31 -0.61477 0.00005 0.00000 -0.00194 -0.00194 -0.61671 D32 2.70018 0.00004 0.00000 -0.00166 -0.00166 2.69852 D33 1.15893 0.00001 0.00000 0.00140 0.00140 1.16034 D34 -1.80930 0.00000 0.00000 0.00168 0.00168 -1.80762 D35 0.58293 0.00001 0.00000 0.00497 0.00497 0.58789 D36 2.74524 0.00001 0.00000 0.00560 0.00560 2.75084 D37 -1.53277 0.00000 0.00000 0.00565 0.00565 -1.52712 D38 -2.96219 0.00004 0.00000 0.00250 0.00250 -2.95970 D39 -0.79988 0.00004 0.00000 0.00313 0.00313 -0.79675 D40 1.20530 0.00003 0.00000 0.00318 0.00318 1.20848 D41 -1.17575 0.00001 0.00000 0.00243 0.00243 -1.17332 D42 0.98656 0.00001 0.00000 0.00307 0.00307 0.98963 D43 2.99174 0.00000 0.00000 0.00311 0.00311 2.99485 D44 -1.01683 -0.00004 0.00000 -0.00012 -0.00012 -1.01695 D45 1.31379 0.00000 0.00000 0.00045 0.00045 1.31425 D46 -3.02737 -0.00003 0.00000 -0.00021 -0.00021 -3.02758 D47 3.13495 -0.00002 0.00000 -0.00042 -0.00042 3.13453 D48 -0.81761 0.00002 0.00000 0.00015 0.00015 -0.81746 D49 1.12441 -0.00001 0.00000 -0.00051 -0.00051 1.12390 D50 1.10352 -0.00005 0.00000 -0.00074 -0.00074 1.10277 D51 -2.84905 -0.00001 0.00000 -0.00017 -0.00017 -2.84922 D52 -0.90703 -0.00004 0.00000 -0.00083 -0.00083 -0.90786 D53 0.00423 0.00000 0.00000 -0.00538 -0.00538 -0.00115 D54 -2.15144 -0.00002 0.00000 -0.00605 -0.00605 -2.15749 D55 2.10380 0.00000 0.00000 -0.00624 -0.00624 2.09756 D56 2.16062 0.00000 0.00000 -0.00544 -0.00544 2.15518 D57 0.00495 -0.00001 0.00000 -0.00611 -0.00611 -0.00116 D58 -2.02300 0.00000 0.00000 -0.00630 -0.00630 -2.02930 D59 -2.09437 0.00000 0.00000 -0.00560 -0.00560 -2.09997 D60 2.03315 -0.00001 0.00000 -0.00627 -0.00627 2.02688 D61 0.00520 0.00000 0.00000 -0.00646 -0.00646 -0.00126 D62 0.00037 -0.00004 0.00000 -0.00030 -0.00030 0.00007 D63 -1.80420 0.00000 0.00000 -0.00356 -0.00356 -1.80776 D64 1.93355 -0.00004 0.00000 0.00033 0.00033 1.93389 D65 1.80741 -0.00003 0.00000 -0.00257 -0.00257 1.80483 D66 0.00284 0.00001 0.00000 -0.00583 -0.00583 -0.00299 D67 -2.54260 -0.00003 0.00000 -0.00193 -0.00193 -2.54453 D68 -1.93355 0.00000 0.00000 0.00024 0.00024 -1.93331 D69 2.54506 0.00003 0.00000 -0.00302 -0.00302 2.54204 D70 -0.00037 0.00000 0.00000 0.00088 0.00088 0.00051 D71 -1.95705 0.00001 0.00000 0.00107 0.00107 -1.95597 D72 0.03598 0.00000 0.00000 0.00023 0.00022 0.03620 D73 2.71001 0.00002 0.00000 0.00243 0.00243 2.71244 D74 1.95634 0.00001 0.00000 -0.00067 -0.00067 1.95567 D75 -0.03539 0.00001 0.00000 -0.00162 -0.00162 -0.03701 D76 -2.71182 -0.00005 0.00000 0.00121 0.00121 -2.71061 D77 -2.08500 0.00000 0.00000 -0.00120 -0.00120 -2.08620 D78 1.98735 0.00000 0.00000 -0.00109 -0.00109 1.98626 D79 -0.05656 0.00000 0.00000 -0.00120 -0.00120 -0.05776 D80 2.08482 0.00000 0.00000 0.00165 0.00165 2.08646 D81 -1.98762 -0.00001 0.00000 0.00173 0.00173 -1.98590 D82 0.05634 -0.00001 0.00000 0.00173 0.00172 0.05806 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.008137 0.001800 NO RMS Displacement 0.001779 0.001200 NO Predicted change in Energy=-3.884168D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.797248 0.044510 0.085043 2 6 0 -0.859466 -0.622573 0.865427 3 6 0 -0.791189 2.085955 0.836374 4 6 0 -1.762191 1.450313 0.070084 5 1 0 -2.428606 -0.492427 -0.615760 6 1 0 -0.729835 -1.700909 0.778607 7 1 0 -0.608419 3.154594 0.727638 8 1 0 -2.366197 2.003157 -0.642300 9 6 0 -0.410697 -0.035493 2.179167 10 1 0 0.580214 -0.447124 2.457790 11 1 0 -1.113139 -0.381742 2.965996 12 6 0 -0.372693 1.504929 2.163042 13 1 0 0.637113 1.872947 2.434654 14 1 0 -1.057782 1.901779 2.941214 15 6 0 0.843526 -0.021109 -0.293672 16 6 0 0.877542 1.379115 -0.307901 17 6 0 2.635619 0.648741 0.998764 18 1 0 0.540645 -0.737997 -1.032905 19 1 0 0.611556 2.094352 -1.062888 20 1 0 3.665765 0.619452 0.619361 21 1 0 2.527136 0.662613 2.090871 22 8 0 1.925826 -0.504641 0.473995 23 8 0 1.983138 1.824486 0.450010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390480 0.000000 3 C 2.396696 2.709544 0.000000 4 C 1.406319 2.396735 1.390714 0.000000 5 H 1.085375 2.161725 3.381993 2.165347 0.000000 6 H 2.160299 1.089565 3.787802 3.390865 2.508090 7 H 3.390998 3.788008 1.089596 2.160588 4.291685 8 H 2.165417 3.382002 2.161939 1.085335 2.496505 9 C 2.512824 1.507305 2.539372 2.912454 3.477408 10 H 3.394696 2.153853 3.305484 3.845552 4.301367 11 H 2.991586 2.129493 3.275434 3.487693 3.817287 12 C 2.912089 2.539098 1.507574 2.512800 3.992236 13 H 3.845774 3.306032 2.154047 3.395066 4.929367 14 H 3.486255 3.274229 2.129635 2.990552 4.501494 15 C 2.668599 2.146032 2.896380 3.014492 3.321555 16 C 3.014976 2.898388 2.143280 2.667608 3.811569 17 C 4.566212 3.721510 3.719538 4.565709 5.436481 18 H 2.707004 2.361631 3.639050 3.362787 3.008449 19 H 3.364809 3.641977 2.361136 2.707968 4.016707 20 H 5.519109 4.699031 4.697037 5.518581 6.316894 21 H 4.806839 3.823937 3.822427 4.806493 5.763623 22 O 3.783402 2.815134 3.771562 4.193621 4.488741 23 O 4.194382 3.773734 2.813278 3.783099 5.095825 6 7 8 9 10 6 H 0.000000 7 H 4.857289 0.000000 8 H 4.291476 2.508449 0.000000 9 C 2.199325 3.510369 3.992588 0.000000 10 H 2.471409 4.168771 4.929074 1.108591 0.000000 11 H 2.582982 4.215527 4.503077 1.110141 1.769178 12 C 3.510215 2.199398 3.477389 1.540975 2.192126 13 H 4.169352 2.471412 4.301683 2.192105 2.320885 14 H 4.214710 2.582904 3.816255 2.180013 2.904148 15 C 2.539089 3.638174 3.810711 2.772763 2.796671 16 C 3.640153 2.536286 3.320104 3.137863 3.327552 17 C 4.110426 4.108113 5.435595 3.337899 2.748521 18 H 2.413067 4.424040 4.014502 3.422860 3.503016 19 H 4.426561 2.412144 3.008692 4.011504 4.342265 20 H 4.973000 4.970645 6.315931 4.413557 3.746736 21 H 4.232746 4.230849 5.762984 3.020929 2.270827 22 O 2.928546 4.458334 5.094765 2.930367 2.397796 23 O 4.460562 2.926164 4.487959 3.489979 3.340598 11 12 13 14 15 11 H 0.000000 12 C 2.180028 0.000000 13 H 2.903331 1.108566 0.000000 14 H 2.284326 1.110130 1.769210 0.000000 15 C 3.818905 3.137423 3.327736 4.216273 0.000000 16 C 4.216851 2.772089 2.797014 3.817775 1.400710 17 C 4.357188 3.337445 2.748543 4.357112 2.308828 18 H 4.342019 4.009860 4.341694 5.031601 1.073373 19 H 5.033640 3.423856 3.504636 4.342420 2.262892 20 H 5.417288 4.413180 3.746901 5.417310 3.034630 21 H 3.886917 3.020548 2.270524 3.887190 2.998010 22 O 3.931983 3.489189 3.340344 4.558502 1.412264 23 O 4.559009 2.930279 2.398530 3.931827 2.293033 16 17 18 19 20 16 C 0.000000 17 C 2.309037 0.000000 18 H 2.263028 3.231042 0.000000 19 H 1.073461 3.230639 2.833396 0.000000 20 H 3.034977 1.098182 3.786690 3.785958 0.000000 21 H 2.998107 1.097570 3.958008 3.957969 1.861097 22 O 2.293207 1.452405 2.060079 3.293035 2.076561 23 O 1.412489 1.452322 3.293348 2.059836 2.076540 21 22 23 21 H 0.000000 22 O 2.082870 0.000000 23 O 2.082860 2.329956 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 2.024071 0.701180 -0.703486 2 6 0 1.095698 1.354774 0.099242 3 6 0 1.092739 -1.354766 0.102650 4 6 0 2.022920 -0.705138 -0.701609 5 1 0 2.619389 1.244747 -1.430239 6 1 0 0.937043 2.428564 0.004614 7 1 0 0.932756 -2.428718 0.011804 8 1 0 2.617170 -1.251755 -1.426886 9 6 0 0.703643 0.772798 1.433246 10 1 0 -0.287616 1.163760 1.739071 11 1 0 1.422212 1.145226 2.193094 12 6 0 0.702800 -0.768176 1.435556 13 1 0 -0.288510 -1.157120 1.743688 14 1 0 1.421913 -1.139100 2.195609 15 6 0 -0.628276 0.698696 -0.997539 16 6 0 -0.628500 -0.702012 -0.995028 17 6 0 -2.361224 0.001395 0.359424 18 1 0 -0.366795 1.413785 -1.754114 19 1 0 -0.369390 -1.419607 -1.750169 20 1 0 -3.403382 0.001348 0.013141 21 1 0 -2.217572 0.003183 1.447551 22 8 0 -1.696972 1.165175 -0.200810 23 8 0 -1.698084 -1.164777 -0.196927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000728 1.0977282 1.0231416 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3628432731 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001687 -0.000040 0.000329 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543291607983E-02 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062871 -0.000036556 -0.000022722 2 6 -0.000028862 -0.000083866 0.000032493 3 6 -0.000073258 0.000007879 0.000089385 4 6 0.000056469 0.000086764 0.000007068 5 1 0.000011544 -0.000000293 -0.000011547 6 1 0.000013350 -0.000002780 -0.000007758 7 1 0.000001163 -0.000002086 -0.000017989 8 1 0.000003530 0.000000464 0.000000910 9 6 0.000007552 0.000038349 0.000029736 10 1 0.000004863 0.000003099 -0.000005160 11 1 0.000001464 -0.000004198 0.000003024 12 6 -0.000003684 0.000007670 -0.000039709 13 1 0.000000992 -0.000003440 -0.000006209 14 1 0.000002415 0.000006857 -0.000002814 15 6 0.000021705 -0.000069298 -0.000052514 16 6 0.000066700 0.000043274 -0.000019021 17 6 -0.000001161 0.000003234 -0.000005186 18 1 -0.000000458 -0.000006217 -0.000002261 19 1 -0.000030514 -0.000007785 -0.000010399 20 1 -0.000000346 0.000001662 -0.000002337 21 1 0.000003345 -0.000000458 0.000002075 22 8 -0.000006758 -0.000008938 0.000006749 23 8 0.000012820 0.000026665 0.000034188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089385 RMS 0.000030016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074768 RMS 0.000013658 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 15 20 21 22 30 31 32 34 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07952 0.00098 0.00231 0.00343 0.00421 Eigenvalues --- 0.00998 0.01427 0.01625 0.01725 0.02219 Eigenvalues --- 0.02391 0.02657 0.02922 0.03025 0.03099 Eigenvalues --- 0.03158 0.03488 0.03552 0.03744 0.03947 Eigenvalues --- 0.04094 0.04755 0.05723 0.05780 0.05997 Eigenvalues --- 0.06170 0.06429 0.06601 0.06781 0.07258 Eigenvalues --- 0.08328 0.08799 0.09111 0.09389 0.09482 Eigenvalues --- 0.09656 0.10619 0.12003 0.13896 0.19821 Eigenvalues --- 0.22669 0.23421 0.23964 0.24015 0.25150 Eigenvalues --- 0.25486 0.25836 0.25842 0.25875 0.26433 Eigenvalues --- 0.26508 0.27012 0.28327 0.28860 0.30890 Eigenvalues --- 0.31559 0.33037 0.33153 0.34566 0.43243 Eigenvalues --- 0.46316 0.49995 0.67212 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D5 1 -0.58166 -0.56319 0.14494 -0.13561 0.12523 R17 D2 D31 D35 D13 1 0.12177 0.12102 -0.12075 0.11884 -0.11717 RFO step: Lambda0=4.680531365D-08 Lambda=-1.96964519D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044860 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62763 0.00005 0.00000 0.00044 0.00044 2.62807 R2 2.65756 0.00007 0.00000 0.00002 0.00002 2.65758 R3 2.05106 0.00000 0.00000 -0.00006 -0.00006 2.05100 R4 2.05898 0.00000 0.00000 0.00001 0.00001 2.05899 R5 2.84839 0.00004 0.00000 0.00023 0.00023 2.84863 R6 4.05541 0.00004 0.00000 -0.00261 -0.00261 4.05280 R7 2.62807 -0.00003 0.00000 -0.00002 -0.00002 2.62804 R8 2.05904 0.00000 0.00000 -0.00004 -0.00004 2.05900 R9 2.84890 -0.00004 0.00000 -0.00028 -0.00028 2.84862 R10 4.05021 0.00004 0.00000 0.00164 0.00164 4.05185 R11 2.05099 0.00000 0.00000 0.00002 0.00002 2.05100 R12 2.09493 0.00000 0.00000 -0.00001 -0.00001 2.09492 R13 2.09786 0.00000 0.00000 -0.00001 -0.00001 2.09785 R14 2.91202 0.00001 0.00000 -0.00001 -0.00001 2.91201 R15 2.09489 0.00000 0.00000 0.00004 0.00004 2.09492 R16 2.09784 0.00000 0.00000 0.00001 0.00001 2.09785 R17 2.64696 0.00006 0.00000 0.00033 0.00033 2.64729 R18 2.02838 0.00001 0.00000 0.00009 0.00009 2.02847 R19 2.66879 0.00000 0.00000 0.00018 0.00018 2.66898 R20 2.02855 0.00001 0.00000 -0.00006 -0.00006 2.02849 R21 2.66922 0.00003 0.00000 -0.00015 -0.00015 2.66907 R22 2.07526 0.00000 0.00000 0.00002 0.00002 2.07529 R23 2.07411 0.00000 0.00000 -0.00001 -0.00001 2.07409 R24 2.74465 0.00002 0.00000 -0.00007 -0.00007 2.74457 R25 2.74449 0.00001 0.00000 0.00007 0.00007 2.74456 A1 2.05865 -0.00002 0.00000 -0.00016 -0.00016 2.05849 A2 2.11456 0.00001 0.00000 -0.00003 -0.00003 2.11453 A3 2.09688 0.00001 0.00000 0.00012 0.00012 2.09700 A4 2.10636 0.00001 0.00000 0.00002 0.00002 2.10638 A5 2.09798 -0.00002 0.00000 -0.00040 -0.00040 2.09758 A6 1.66856 0.00000 0.00000 0.00038 0.00038 1.66894 A7 2.00370 0.00001 0.00000 0.00005 0.00005 2.00375 A8 1.71119 -0.00001 0.00000 -0.00021 -0.00021 1.71098 A9 1.69645 -0.00001 0.00000 0.00062 0.00062 1.69708 A10 2.10645 -0.00001 0.00000 -0.00017 -0.00017 2.10628 A11 2.09734 0.00001 0.00000 0.00020 0.00020 2.09754 A12 1.66966 0.00000 0.00000 -0.00044 -0.00044 1.66922 A13 2.00341 0.00001 0.00000 0.00036 0.00036 2.00377 A14 1.71082 0.00000 0.00000 -0.00003 -0.00003 1.71080 A15 1.69772 0.00000 0.00000 -0.00046 -0.00046 1.69727 A16 2.05832 0.00002 0.00000 0.00017 0.00017 2.05848 A17 2.09705 -0.00001 0.00000 -0.00007 -0.00007 2.09698 A18 2.11462 -0.00001 0.00000 -0.00007 -0.00007 2.11454 A19 1.91831 0.00000 0.00000 -0.00008 -0.00008 1.91823 A20 1.88376 0.00000 0.00000 -0.00006 -0.00006 1.88370 A21 1.96879 0.00001 0.00000 0.00009 0.00009 1.96889 A22 1.84589 0.00000 0.00000 0.00007 0.00007 1.84597 A23 1.93025 0.00000 0.00000 -0.00004 -0.00004 1.93021 A24 1.91220 0.00000 0.00000 0.00001 0.00001 1.91221 A25 1.96885 0.00002 0.00000 0.00000 0.00000 1.96886 A26 1.91828 -0.00001 0.00000 -0.00004 -0.00004 1.91824 A27 1.88365 -0.00001 0.00000 0.00005 0.00005 1.88370 A28 1.93025 -0.00001 0.00000 -0.00005 -0.00005 1.93020 A29 1.91219 0.00000 0.00000 0.00004 0.00004 1.91223 A30 1.84598 0.00000 0.00000 -0.00001 -0.00001 1.84597 A31 1.88066 -0.00001 0.00000 0.00026 0.00026 1.88092 A32 1.53165 0.00001 0.00000 0.00109 0.00109 1.53274 A33 1.79117 0.00000 0.00000 -0.00006 -0.00005 1.79112 A34 2.30165 0.00001 0.00000 -0.00048 -0.00048 2.30118 A35 1.90622 -0.00001 0.00000 -0.00022 -0.00022 1.90600 A36 1.94114 0.00000 0.00000 -0.00006 -0.00006 1.94109 A37 1.88110 0.00001 0.00000 -0.00020 -0.00021 1.88089 A38 1.53362 -0.00001 0.00000 -0.00056 -0.00056 1.53306 A39 1.79155 -0.00001 0.00000 -0.00022 -0.00022 1.79133 A40 2.30122 -0.00001 0.00000 -0.00007 -0.00007 2.30115 A41 1.90578 0.00000 0.00000 0.00016 0.00016 1.90595 A42 1.94040 0.00001 0.00000 0.00049 0.00049 1.94089 A43 2.02285 0.00000 0.00000 -0.00004 -0.00004 2.02281 A44 1.88853 0.00000 0.00000 0.00000 0.00000 1.88854 A45 1.88860 -0.00001 0.00000 -0.00005 -0.00005 1.88855 A46 1.89784 0.00000 0.00000 0.00003 0.00003 1.89788 A47 1.89793 0.00000 0.00000 -0.00004 -0.00004 1.89789 A48 1.86169 0.00002 0.00000 0.00011 0.00011 1.86180 A49 1.87447 0.00000 0.00000 0.00006 0.00006 1.87453 A50 1.87458 -0.00001 0.00000 -0.00006 -0.00006 1.87453 D1 -2.95388 0.00000 0.00000 -0.00027 -0.00027 -2.95415 D2 0.61548 -0.00001 0.00000 0.00060 0.00060 0.61608 D3 -1.15953 0.00000 0.00000 -0.00028 -0.00028 -1.15981 D4 0.01472 0.00000 0.00000 -0.00069 -0.00069 0.01403 D5 -2.69910 -0.00002 0.00000 0.00018 0.00018 -2.69892 D6 1.80907 -0.00001 0.00000 -0.00070 -0.00070 1.80837 D7 0.00052 -0.00001 0.00000 -0.00048 -0.00048 0.00004 D8 2.97029 -0.00001 0.00000 -0.00032 -0.00032 2.96997 D9 -2.96990 0.00000 0.00000 -0.00006 -0.00006 -2.96996 D10 -0.00013 0.00000 0.00000 0.00010 0.00010 -0.00003 D11 -2.74883 0.00001 0.00000 -0.00087 -0.00087 -2.74969 D12 1.52916 0.00001 0.00000 -0.00088 -0.00088 1.52828 D13 -0.58590 0.00001 0.00000 -0.00091 -0.00091 -0.58681 D14 0.79667 0.00000 0.00000 -0.00004 -0.00004 0.79663 D15 -1.20853 0.00000 0.00000 -0.00005 -0.00005 -1.20858 D16 2.95960 -0.00001 0.00000 -0.00009 -0.00009 2.95951 D17 -0.98954 0.00000 0.00000 -0.00013 -0.00013 -0.98967 D18 -2.99474 0.00001 0.00000 -0.00014 -0.00014 -2.99488 D19 1.17339 0.00000 0.00000 -0.00018 -0.00018 1.17322 D20 1.01677 0.00000 0.00000 0.00022 0.00022 1.01698 D21 -1.31398 -0.00001 0.00000 0.00023 0.00023 -1.31376 D22 3.02755 -0.00001 0.00000 0.00004 0.00004 3.02759 D23 -3.13498 0.00001 0.00000 0.00028 0.00028 -3.13470 D24 0.81746 0.00000 0.00000 0.00029 0.00029 0.81774 D25 -1.12420 0.00000 0.00000 0.00010 0.00010 -1.12410 D26 -1.10313 0.00002 0.00000 0.00043 0.00043 -1.10271 D27 2.84930 0.00001 0.00000 0.00044 0.00044 2.84974 D28 0.90765 0.00001 0.00000 0.00025 0.00025 0.90790 D29 2.95497 0.00000 0.00000 -0.00066 -0.00066 2.95431 D30 -0.01299 -0.00001 0.00000 -0.00082 -0.00082 -0.01380 D31 -0.61671 0.00001 0.00000 0.00046 0.00046 -0.61625 D32 2.69852 0.00001 0.00000 0.00030 0.00030 2.69882 D33 1.16034 0.00000 0.00000 -0.00031 -0.00031 1.16003 D34 -1.80762 0.00000 0.00000 -0.00047 -0.00047 -1.80808 D35 0.58789 -0.00001 0.00000 -0.00075 -0.00075 0.58714 D36 2.75084 -0.00001 0.00000 -0.00084 -0.00084 2.75000 D37 -1.52712 -0.00001 0.00000 -0.00085 -0.00085 -1.52796 D38 -2.95970 0.00000 0.00000 0.00018 0.00018 -2.95952 D39 -0.79675 0.00000 0.00000 0.00009 0.00009 -0.79666 D40 1.20848 0.00000 0.00000 0.00008 0.00008 1.20856 D41 -1.17332 0.00000 0.00000 0.00000 0.00000 -1.17333 D42 0.98963 0.00000 0.00000 -0.00009 -0.00009 0.98953 D43 2.99485 -0.00001 0.00000 -0.00010 -0.00010 2.99476 D44 -1.01695 -0.00001 0.00000 0.00021 0.00021 -1.01673 D45 1.31425 -0.00002 0.00000 -0.00015 -0.00015 1.31410 D46 -3.02758 -0.00001 0.00000 0.00021 0.00021 -3.02737 D47 3.13453 0.00001 0.00000 0.00049 0.00049 3.13503 D48 -0.81746 0.00000 0.00000 0.00013 0.00013 -0.81733 D49 1.12390 0.00001 0.00000 0.00050 0.00050 1.12440 D50 1.10277 0.00000 0.00000 0.00023 0.00023 1.10301 D51 -2.84922 -0.00001 0.00000 -0.00013 -0.00013 -2.84935 D52 -0.90786 0.00000 0.00000 0.00024 0.00024 -0.90762 D53 -0.00115 0.00000 0.00000 0.00096 0.00096 -0.00019 D54 -2.15749 0.00000 0.00000 0.00105 0.00105 -2.15644 D55 2.09756 0.00000 0.00000 0.00106 0.00106 2.09862 D56 2.15518 0.00000 0.00000 0.00089 0.00089 2.15608 D57 -0.00116 0.00000 0.00000 0.00098 0.00098 -0.00018 D58 -2.02930 0.00000 0.00000 0.00100 0.00100 -2.02830 D59 -2.09997 0.00000 0.00000 0.00097 0.00097 -2.09900 D60 2.02688 0.00000 0.00000 0.00105 0.00105 2.02793 D61 -0.00126 0.00000 0.00000 0.00107 0.00107 -0.00019 D62 0.00007 0.00000 0.00000 -0.00023 -0.00023 -0.00016 D63 -1.80776 0.00001 0.00000 0.00084 0.00084 -1.80692 D64 1.93389 -0.00001 0.00000 -0.00050 -0.00050 1.93338 D65 1.80483 0.00000 0.00000 0.00135 0.00135 1.80618 D66 -0.00299 0.00001 0.00000 0.00241 0.00241 -0.00058 D67 -2.54453 0.00000 0.00000 0.00107 0.00107 -2.54346 D68 -1.93331 0.00000 0.00000 -0.00018 -0.00018 -1.93350 D69 2.54204 0.00001 0.00000 0.00088 0.00088 2.54293 D70 0.00051 0.00000 0.00000 -0.00046 -0.00046 0.00005 D71 -1.95597 0.00001 0.00000 -0.00029 -0.00029 -1.95627 D72 0.03620 0.00000 0.00000 -0.00012 -0.00012 0.03608 D73 2.71244 0.00000 0.00000 -0.00145 -0.00145 2.71099 D74 1.95567 0.00001 0.00000 0.00058 0.00058 1.95625 D75 -0.03701 0.00000 0.00000 0.00085 0.00085 -0.03616 D76 -2.71061 0.00000 0.00000 -0.00001 -0.00001 -2.71062 D77 -2.08620 0.00000 0.00000 0.00063 0.00063 -2.08558 D78 1.98626 0.00001 0.00000 0.00065 0.00065 1.98691 D79 -0.05776 0.00000 0.00000 0.00062 0.00062 -0.05713 D80 2.08646 0.00000 0.00000 -0.00087 -0.00087 2.08560 D81 -1.98590 -0.00001 0.00000 -0.00098 -0.00098 -1.98688 D82 0.05806 0.00000 0.00000 -0.00090 -0.00090 0.05716 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001897 0.001800 NO RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-7.508566D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.797045 0.044532 0.084855 2 6 0 -0.858681 -0.622405 0.865082 3 6 0 -0.791786 2.086288 0.836793 4 6 0 -1.762339 1.450359 0.070195 5 1 0 -2.428064 -0.492518 -0.616119 6 1 0 -0.728831 -1.700723 0.778302 7 1 0 -0.609113 3.154880 0.727649 8 1 0 -2.366441 2.003143 -0.642168 9 6 0 -0.410738 -0.035173 2.179177 10 1 0 0.580060 -0.446701 2.458326 11 1 0 -1.113638 -0.381517 2.965547 12 6 0 -0.372835 1.505248 2.163143 13 1 0 0.637100 1.873265 2.434357 14 1 0 -1.057589 1.902048 2.941641 15 6 0 0.843157 -0.021459 -0.293421 16 6 0 0.877639 1.378928 -0.307772 17 6 0 2.635652 0.648289 0.998688 18 1 0 0.541005 -0.737991 -1.033363 19 1 0 0.611166 2.094129 -1.062579 20 1 0 3.665576 0.618983 0.618653 21 1 0 2.527881 0.662138 2.090860 22 8 0 1.925518 -0.505018 0.474323 23 8 0 1.982964 1.824203 0.450442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390715 0.000000 3 C 2.396815 2.709666 0.000000 4 C 1.406332 2.396830 1.390701 0.000000 5 H 1.085343 2.161895 3.382099 2.165406 0.000000 6 H 2.160525 1.089570 3.787986 3.390999 2.508299 7 H 3.390964 3.788015 1.089574 2.160456 4.291597 8 H 2.165394 3.382106 2.161892 1.085343 2.496557 9 C 2.512845 1.507428 2.539250 2.912291 3.477419 10 H 3.394894 2.153897 3.305657 3.845626 4.301525 11 H 2.991146 2.129550 3.274942 3.487069 3.816853 12 C 2.912276 2.539275 1.507426 2.512801 3.992409 13 H 3.845711 3.305806 2.153905 3.394911 4.929255 14 H 3.486889 3.274832 2.129550 2.990970 4.502200 15 C 2.667980 2.144648 2.897070 3.014477 3.320680 16 C 3.014748 2.897538 2.144147 2.667854 3.811175 17 C 4.566007 3.720601 3.720401 4.565932 5.436015 18 H 2.707255 2.361477 3.640105 3.363348 3.008275 19 H 3.364065 3.640863 2.361345 2.707608 4.015842 20 H 5.518620 4.697943 4.697728 5.518537 6.316054 21 H 4.807337 3.823792 3.823752 4.807325 5.763884 22 O 3.783010 2.813935 3.772266 4.193698 4.488083 23 O 4.193967 3.772634 2.813751 3.783073 5.095284 6 7 8 9 10 6 H 0.000000 7 H 4.857343 0.000000 8 H 4.291634 2.508207 0.000000 9 C 2.199475 3.510374 3.992429 0.000000 10 H 2.471486 4.169024 4.929165 1.108585 0.000000 11 H 2.583103 4.215310 4.502414 1.110135 1.769219 12 C 3.510381 2.199490 3.477375 1.540971 2.192088 13 H 4.169134 2.471525 4.301527 2.192080 2.320791 14 H 4.215220 2.583114 3.816674 2.180044 2.903810 15 C 2.537650 3.638791 3.810795 2.772397 2.796812 16 C 3.639307 2.537033 3.320470 3.137597 3.327577 17 C 4.109279 4.109131 5.435897 3.337839 2.748636 18 H 2.412772 4.424747 4.014983 3.423476 3.504036 19 H 4.425532 2.412300 3.008516 4.010885 4.342068 20 H 4.971654 4.971481 6.315917 4.413558 3.747064 21 H 4.232269 4.232356 5.763864 3.021511 2.271247 22 O 2.927060 4.459078 5.094932 2.930081 2.397900 23 O 4.459421 2.926843 4.488112 3.489358 3.340171 11 12 13 14 15 11 H 0.000000 12 C 2.180029 0.000000 13 H 2.903668 1.108586 0.000000 14 H 2.284378 1.110134 1.769219 0.000000 15 C 3.818319 3.137543 3.327643 4.216437 0.000000 16 C 4.216512 2.772195 2.796694 3.818042 1.400885 17 C 4.357317 3.337863 2.748803 4.357408 2.308927 18 H 4.342373 4.010596 4.342001 5.032491 1.073420 19 H 5.032850 3.423496 3.504000 4.342283 2.262992 20 H 5.417546 4.413579 3.747221 5.417639 3.034484 21 H 3.887796 3.021625 2.271535 3.888033 2.998399 22 O 3.931656 3.489371 3.340356 4.558569 1.412361 23 O 4.558498 2.929995 2.397848 3.931552 2.293242 16 17 18 19 20 16 C 0.000000 17 C 2.308957 0.000000 18 H 2.262996 3.230875 0.000000 19 H 1.073431 3.230761 2.833140 0.000000 20 H 3.034530 1.098194 3.785959 3.785765 0.000000 21 H 2.998420 1.097564 3.958385 3.958355 1.861076 22 O 2.293245 1.452366 2.060162 3.293197 2.076539 23 O 1.412410 1.452360 3.293291 2.060078 2.076543 21 22 23 21 H 0.000000 22 O 2.082856 0.000000 23 O 2.082859 2.330052 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 2.023567 0.702973 -0.702589 2 6 0 1.094274 1.354854 0.100875 3 6 0 1.093866 -1.354812 0.101091 4 6 0 2.023367 -0.703359 -0.702455 5 1 0 2.618363 1.247942 -1.428672 6 1 0 0.934958 2.428690 0.007833 7 1 0 0.934425 -2.428653 0.008272 8 1 0 2.617998 -1.248615 -1.428458 9 6 0 0.703206 0.770659 1.434338 10 1 0 -0.288109 1.160668 1.741174 11 1 0 1.422001 1.142394 2.194303 12 6 0 0.703115 -0.770312 1.434510 13 1 0 -0.288196 -1.160123 1.741611 14 1 0 1.422001 -1.141985 2.194417 15 6 0 -0.628181 0.700187 -0.996429 16 6 0 -0.628281 -0.700697 -0.996046 17 6 0 -2.361352 0.000287 0.359080 18 1 0 -0.367687 1.416097 -1.752633 19 1 0 -0.368321 -1.417042 -1.752038 20 1 0 -3.403283 0.000318 0.012080 21 1 0 -2.218493 0.000571 1.447307 22 8 0 -1.697191 1.165092 -0.199030 23 8 0 -1.697452 -1.164960 -0.198401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000403 1.0978164 1.0231855 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3649198703 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:\Exercise 2 TS comp\SJ18152ndproductTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000724 0.000022 -0.000188 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543300128402E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-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 0.000024041 0.000019016 0.000016187 2 6 0.000000998 0.000040019 -0.000032710 3 6 0.000021210 -0.000010011 -0.000022742 4 6 -0.000004617 -0.000042803 -0.000010589 5 1 0.000000073 0.000000083 -0.000000076 6 1 0.000000493 0.000002658 0.000000502 7 1 0.000001534 0.000005354 0.000008380 8 1 -0.000001108 0.000000793 0.000001793 9 6 -0.000009429 -0.000004616 0.000002540 10 1 0.000002235 0.000002611 -0.000002461 11 1 0.000003844 -0.000003093 0.000003221 12 6 -0.000002735 -0.000000218 0.000008384 13 1 0.000002016 -0.000002284 -0.000001964 14 1 0.000003446 0.000001708 0.000003342 15 6 -0.000029156 -0.000014347 0.000021128 16 6 -0.000026044 0.000014035 0.000024722 17 6 0.000004710 0.000004573 0.000002196 18 1 0.000011687 -0.000000686 -0.000002285 19 1 0.000002628 -0.000003609 -0.000007642 20 1 -0.000000182 0.000000282 -0.000000196 21 1 -0.000001806 -0.000000098 0.000001159 22 8 -0.000001443 -0.000006986 -0.000008840 23 8 -0.000002393 -0.000002381 -0.000004049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042803 RMS 0.000012468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032856 RMS 0.000005349 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 15 20 21 22 30 31 32 34 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08109 0.00071 0.00278 0.00354 0.00420 Eigenvalues --- 0.00995 0.01395 0.01618 0.01720 0.02217 Eigenvalues --- 0.02380 0.02650 0.02922 0.03018 0.03099 Eigenvalues --- 0.03134 0.03495 0.03567 0.03745 0.03966 Eigenvalues --- 0.04106 0.04748 0.05718 0.05781 0.06000 Eigenvalues --- 0.06177 0.06429 0.06595 0.06791 0.07283 Eigenvalues --- 0.08326 0.08803 0.09112 0.09390 0.09483 Eigenvalues --- 0.09656 0.10652 0.12017 0.13907 0.19843 Eigenvalues --- 0.22692 0.23426 0.23966 0.24016 0.25150 Eigenvalues --- 0.25489 0.25836 0.25842 0.25876 0.26445 Eigenvalues --- 0.26511 0.27013 0.28336 0.28862 0.30911 Eigenvalues --- 0.31565 0.33047 0.33185 0.34581 0.43411 Eigenvalues --- 0.46363 0.50021 0.67306 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 R17 1 -0.57902 -0.56934 0.14708 -0.13141 0.12593 D2 D73 D5 D13 R7 1 0.12376 -0.12253 0.12242 -0.12152 0.11742 RFO step: Lambda0=1.432585033D-08 Lambda=-3.61806460D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026519 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62807 -0.00003 0.00000 -0.00014 -0.00014 2.62793 R2 2.65758 -0.00003 0.00000 0.00000 0.00000 2.65758 R3 2.05100 0.00000 0.00000 0.00001 0.00001 2.05101 R4 2.05899 0.00000 0.00000 0.00004 0.00004 2.05903 R5 2.84863 0.00000 0.00000 0.00001 0.00001 2.84863 R6 4.05280 -0.00003 0.00000 -0.00100 -0.00100 4.05180 R7 2.62804 0.00001 0.00000 -0.00014 -0.00014 2.62790 R8 2.05900 0.00000 0.00000 0.00000 0.00000 2.05900 R9 2.84862 0.00001 0.00000 0.00002 0.00002 2.84865 R10 4.05185 -0.00003 0.00000 0.00145 0.00145 4.05330 R11 2.05100 0.00000 0.00000 0.00002 0.00002 2.05102 R12 2.09492 0.00000 0.00000 0.00001 0.00001 2.09493 R13 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09784 R14 2.91201 -0.00001 0.00000 -0.00003 -0.00003 2.91199 R15 2.09492 0.00000 0.00000 0.00003 0.00003 2.09495 R16 2.09785 0.00000 0.00000 -0.00002 -0.00002 2.09783 R17 2.64729 0.00000 0.00000 -0.00010 -0.00010 2.64719 R18 2.02847 0.00000 0.00000 0.00004 0.00004 2.02850 R19 2.66898 0.00000 0.00000 0.00009 0.00009 2.66907 R20 2.02849 0.00000 0.00000 -0.00003 -0.00003 2.02846 R21 2.66907 0.00000 0.00000 -0.00012 -0.00012 2.66894 R22 2.07529 0.00000 0.00000 -0.00001 -0.00001 2.07527 R23 2.07409 0.00000 0.00000 0.00001 0.00001 2.07411 R24 2.74457 0.00001 0.00000 -0.00001 -0.00001 2.74457 R25 2.74456 0.00000 0.00000 0.00005 0.00005 2.74461 A1 2.05849 0.00001 0.00000 -0.00003 -0.00003 2.05846 A2 2.11453 0.00000 0.00000 0.00004 0.00004 2.11457 A3 2.09700 0.00000 0.00000 -0.00002 -0.00002 2.09699 A4 2.10638 0.00000 0.00000 -0.00005 -0.00005 2.10633 A5 2.09758 0.00001 0.00000 0.00007 0.00007 2.09765 A6 1.66894 0.00000 0.00000 0.00022 0.00022 1.66916 A7 2.00375 0.00000 0.00000 -0.00018 -0.00018 2.00357 A8 1.71098 0.00000 0.00000 -0.00006 -0.00006 1.71092 A9 1.69708 0.00000 0.00000 0.00023 0.00023 1.69730 A10 2.10628 0.00000 0.00000 0.00016 0.00016 2.10644 A11 2.09754 0.00000 0.00000 0.00020 0.00020 2.09774 A12 1.66922 0.00000 0.00000 -0.00035 -0.00035 1.66887 A13 2.00377 -0.00001 0.00000 -0.00016 -0.00016 2.00361 A14 1.71080 0.00000 0.00000 0.00024 0.00024 1.71104 A15 1.69727 0.00000 0.00000 -0.00038 -0.00038 1.69688 A16 2.05848 0.00000 0.00000 0.00002 0.00002 2.05851 A17 2.09698 0.00000 0.00000 -0.00001 -0.00001 2.09698 A18 2.11454 0.00000 0.00000 -0.00001 -0.00001 2.11454 A19 1.91823 0.00000 0.00000 0.00001 0.00001 1.91823 A20 1.88370 0.00000 0.00000 0.00003 0.00003 1.88373 A21 1.96889 0.00000 0.00000 -0.00005 -0.00005 1.96883 A22 1.84597 0.00000 0.00000 -0.00002 -0.00002 1.84595 A23 1.93021 0.00000 0.00000 -0.00006 -0.00006 1.93015 A24 1.91221 0.00000 0.00000 0.00010 0.00010 1.91230 A25 1.96886 -0.00001 0.00000 0.00000 0.00000 1.96886 A26 1.91824 0.00000 0.00000 -0.00009 -0.00009 1.91815 A27 1.88370 0.00000 0.00000 0.00010 0.00010 1.88380 A28 1.93020 0.00000 0.00000 -0.00005 -0.00005 1.93015 A29 1.91223 0.00000 0.00000 0.00007 0.00007 1.91230 A30 1.84597 0.00000 0.00000 -0.00004 -0.00004 1.84593 A31 1.88092 -0.00001 0.00000 0.00003 0.00003 1.88094 A32 1.53274 0.00001 0.00000 0.00038 0.00038 1.53312 A33 1.79112 0.00000 0.00000 0.00021 0.00021 1.79133 A34 2.30118 0.00000 0.00000 -0.00011 -0.00011 2.30107 A35 1.90600 0.00000 0.00000 -0.00004 -0.00004 1.90596 A36 1.94109 0.00000 0.00000 -0.00019 -0.00019 1.94089 A37 1.88089 0.00000 0.00000 -0.00008 -0.00008 1.88082 A38 1.53306 0.00000 0.00000 -0.00051 -0.00051 1.53255 A39 1.79133 0.00000 0.00000 -0.00006 -0.00006 1.79127 A40 2.30115 0.00000 0.00000 0.00014 0.00014 2.30129 A41 1.90595 0.00000 0.00000 0.00008 0.00008 1.90603 A42 1.94089 0.00000 0.00000 0.00016 0.00016 1.94104 A43 2.02281 0.00000 0.00000 0.00003 0.00003 2.02284 A44 1.88854 0.00000 0.00000 0.00002 0.00002 1.88856 A45 1.88855 0.00000 0.00000 -0.00001 -0.00001 1.88854 A46 1.89788 0.00000 0.00000 0.00001 0.00001 1.89788 A47 1.89789 0.00000 0.00000 -0.00003 -0.00003 1.89786 A48 1.86180 0.00000 0.00000 -0.00002 -0.00002 1.86178 A49 1.87453 0.00000 0.00000 -0.00002 -0.00002 1.87451 A50 1.87453 0.00000 0.00000 -0.00001 -0.00001 1.87451 D1 -2.95415 0.00000 0.00000 -0.00041 -0.00041 -2.95456 D2 0.61608 0.00000 0.00000 0.00007 0.00007 0.61615 D3 -1.15981 0.00000 0.00000 -0.00035 -0.00035 -1.16017 D4 0.01403 0.00000 0.00000 -0.00047 -0.00047 0.01356 D5 -2.69892 0.00000 0.00000 0.00001 0.00001 -2.69890 D6 1.80837 0.00000 0.00000 -0.00041 -0.00041 1.80796 D7 0.00004 0.00000 0.00000 -0.00010 -0.00010 -0.00006 D8 2.96997 0.00000 0.00000 -0.00002 -0.00002 2.96995 D9 -2.96996 0.00000 0.00000 -0.00005 -0.00005 -2.97001 D10 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 D11 -2.74969 0.00000 0.00000 -0.00022 -0.00022 -2.74992 D12 1.52828 0.00000 0.00000 -0.00022 -0.00022 1.52806 D13 -0.58681 0.00000 0.00000 -0.00033 -0.00033 -0.58714 D14 0.79663 0.00000 0.00000 0.00020 0.00020 0.79683 D15 -1.20858 0.00000 0.00000 0.00020 0.00020 -1.20838 D16 2.95951 0.00000 0.00000 0.00009 0.00009 2.95961 D17 -0.98967 0.00001 0.00000 0.00020 0.00020 -0.98947 D18 -2.99488 0.00001 0.00000 0.00020 0.00020 -2.99468 D19 1.17322 0.00000 0.00000 0.00009 0.00009 1.17331 D20 1.01698 0.00000 0.00000 -0.00006 -0.00006 1.01693 D21 -1.31376 0.00000 0.00000 -0.00010 -0.00010 -1.31385 D22 3.02759 0.00000 0.00000 0.00000 0.00000 3.02759 D23 -3.13470 0.00000 0.00000 -0.00007 -0.00007 -3.13477 D24 0.81774 0.00000 0.00000 -0.00011 -0.00011 0.81763 D25 -1.12410 0.00000 0.00000 -0.00001 -0.00001 -1.12411 D26 -1.10271 -0.00001 0.00000 -0.00021 -0.00021 -1.10292 D27 2.84974 -0.00001 0.00000 -0.00026 -0.00026 2.84949 D28 0.90790 0.00000 0.00000 -0.00015 -0.00015 0.90774 D29 2.95431 0.00000 0.00000 -0.00011 -0.00011 2.95421 D30 -0.01380 0.00000 0.00000 -0.00019 -0.00019 -0.01399 D31 -0.61625 0.00000 0.00000 0.00041 0.00041 -0.61584 D32 2.69882 0.00000 0.00000 0.00032 0.00032 2.69914 D33 1.16003 0.00000 0.00000 -0.00021 -0.00021 1.15982 D34 -1.80808 0.00000 0.00000 -0.00030 -0.00030 -1.80838 D35 0.58714 0.00000 0.00000 -0.00066 -0.00066 0.58648 D36 2.75000 0.00000 0.00000 -0.00079 -0.00079 2.74921 D37 -1.52796 0.00000 0.00000 -0.00083 -0.00083 -1.52879 D38 -2.95952 0.00000 0.00000 -0.00011 -0.00011 -2.95963 D39 -0.79666 0.00000 0.00000 -0.00023 -0.00023 -0.79689 D40 1.20856 0.00000 0.00000 -0.00027 -0.00027 1.20829 D41 -1.17333 0.00000 0.00000 -0.00006 -0.00006 -1.17339 D42 0.98953 0.00000 0.00000 -0.00019 -0.00019 0.98934 D43 2.99476 0.00000 0.00000 -0.00023 -0.00023 2.99453 D44 -1.01673 0.00000 0.00000 -0.00014 -0.00014 -1.01687 D45 1.31410 0.00000 0.00000 -0.00021 -0.00021 1.31388 D46 -3.02737 0.00000 0.00000 -0.00017 -0.00017 -3.02754 D47 3.13503 0.00000 0.00000 -0.00027 -0.00027 3.13476 D48 -0.81733 0.00000 0.00000 -0.00035 -0.00035 -0.81767 D49 1.12440 0.00000 0.00000 -0.00031 -0.00031 1.12409 D50 1.10301 0.00000 0.00000 -0.00007 -0.00007 1.10293 D51 -2.84935 0.00000 0.00000 -0.00015 -0.00015 -2.84950 D52 -0.90762 0.00000 0.00000 -0.00011 -0.00011 -0.90773 D53 -0.00019 0.00000 0.00000 0.00058 0.00058 0.00039 D54 -2.15644 0.00000 0.00000 0.00073 0.00073 -2.15572 D55 2.09862 0.00000 0.00000 0.00076 0.00076 2.09938 D56 2.15608 0.00000 0.00000 0.00050 0.00050 2.15658 D57 -0.00018 0.00000 0.00000 0.00065 0.00065 0.00047 D58 -2.02830 0.00000 0.00000 0.00068 0.00068 -2.02762 D59 -2.09900 0.00000 0.00000 0.00051 0.00051 -2.09849 D60 2.02793 0.00000 0.00000 0.00066 0.00066 2.02859 D61 -0.00019 0.00000 0.00000 0.00069 0.00069 0.00050 D62 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D63 -1.80692 0.00000 0.00000 0.00090 0.00090 -1.80602 D64 1.93338 0.00000 0.00000 0.00009 0.00009 1.93347 D65 1.80618 0.00000 0.00000 0.00067 0.00067 1.80685 D66 -0.00058 0.00000 0.00000 0.00142 0.00142 0.00083 D67 -2.54346 0.00000 0.00000 0.00060 0.00060 -2.54286 D68 -1.93350 0.00000 0.00000 -0.00008 -0.00008 -1.93358 D69 2.54293 0.00000 0.00000 0.00066 0.00066 2.54359 D70 0.00005 0.00000 0.00000 -0.00015 -0.00015 -0.00010 D71 -1.95627 0.00000 0.00000 0.00016 0.00016 -1.95611 D72 0.03608 0.00000 0.00000 0.00027 0.00027 0.03636 D73 2.71099 0.00000 0.00000 -0.00030 -0.00030 2.71069 D74 1.95625 0.00000 0.00000 -0.00012 -0.00012 1.95613 D75 -0.03616 0.00000 0.00000 -0.00003 -0.00003 -0.03619 D76 -2.71062 0.00000 0.00000 -0.00067 -0.00067 -2.71129 D77 -2.08558 0.00000 0.00000 -0.00027 -0.00027 -2.08585 D78 1.98691 0.00000 0.00000 -0.00033 -0.00033 1.98658 D79 -0.05713 0.00000 0.00000 -0.00028 -0.00028 -0.05742 D80 2.08560 0.00000 0.00000 0.00021 0.00021 2.08580 D81 -1.98688 0.00000 0.00000 0.00022 0.00022 -1.98666 D82 0.05716 0.00000 0.00000 0.00020 0.00020 0.05736 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000988 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-1.092660D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4063 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0896 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5074 -DE/DX = 0.0 ! ! R6 R(2,15) 2.1446 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3907 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0896 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5074 -DE/DX = 0.0 ! ! R10 R(3,16) 2.1441 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0853 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1086 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1101 -DE/DX = 0.0 ! ! R14 R(9,12) 1.541 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1086 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1101 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4009 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0734 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4124 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0734 -DE/DX = 0.0 ! ! R21 R(16,23) 1.4124 -DE/DX = 0.0 ! ! R22 R(17,20) 1.0982 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0976 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4524 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4524 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.9427 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.1536 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1495 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.6865 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.1825 -DE/DX = 0.0 ! ! A6 A(1,2,15) 95.6233 -DE/DX = 0.0 ! ! A7 A(6,2,9) 114.8064 -DE/DX = 0.0 ! ! A8 A(6,2,15) 98.0317 -DE/DX = 0.0 ! ! A9 A(9,2,15) 97.2352 -DE/DX = 0.0 ! ! A10 A(4,3,7) 120.6808 -DE/DX = 0.0 ! ! A11 A(4,3,12) 120.1801 -DE/DX = 0.0 ! ! A12 A(4,3,16) 95.6393 -DE/DX = 0.0 ! ! A13 A(7,3,12) 114.8075 -DE/DX = 0.0 ! ! A14 A(7,3,16) 98.0213 -DE/DX = 0.0 ! ! A15 A(12,3,16) 97.2462 -DE/DX = 0.0 ! ! A16 A(1,4,3) 117.9425 -DE/DX = 0.0 ! ! A17 A(1,4,8) 120.1483 -DE/DX = 0.0 ! ! A18 A(3,4,8) 121.1545 -DE/DX = 0.0 ! ! A19 A(2,9,10) 109.9063 -DE/DX = 0.0 ! ! A20 A(2,9,11) 107.9279 -DE/DX = 0.0 ! ! A21 A(2,9,12) 112.8089 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.766 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.5928 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.5614 -DE/DX = 0.0 ! ! A25 A(3,12,9) 112.8073 -DE/DX = 0.0 ! ! A26 A(3,12,13) 109.9071 -DE/DX = 0.0 ! ! A27 A(3,12,14) 107.9282 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.5922 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.5627 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.7661 -DE/DX = 0.0 ! ! A31 A(2,15,16) 107.7686 -DE/DX = 0.0 ! ! A32 A(2,15,18) 87.8196 -DE/DX = 0.0 ! ! A33 A(2,15,22) 102.6236 -DE/DX = 0.0 ! ! A34 A(16,15,18) 131.8477 -DE/DX = 0.0 ! ! A35 A(16,15,22) 109.2057 -DE/DX = 0.0 ! ! A36 A(18,15,22) 111.216 -DE/DX = 0.0 ! ! A37 A(3,16,15) 107.7673 -DE/DX = 0.0 ! ! A38 A(3,16,19) 87.8378 -DE/DX = 0.0 ! ! A39 A(3,16,23) 102.6356 -DE/DX = 0.0 ! ! A40 A(15,16,19) 131.8461 -DE/DX = 0.0 ! ! A41 A(15,16,23) 109.2026 -DE/DX = 0.0 ! ! A42 A(19,16,23) 111.2047 -DE/DX = 0.0 ! ! A43 A(20,17,21) 115.8985 -DE/DX = 0.0 ! ! A44 A(20,17,22) 108.2053 -DE/DX = 0.0 ! ! A45 A(20,17,23) 108.2061 -DE/DX = 0.0 ! ! A46 A(21,17,22) 108.7402 -DE/DX = 0.0 ! ! A47 A(21,17,23) 108.7409 -DE/DX = 0.0 ! ! A48 A(22,17,23) 106.6735 -DE/DX = 0.0 ! ! A49 A(15,22,17) 107.4028 -DE/DX = 0.0 ! ! A50 A(16,23,17) 107.4025 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -169.2606 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 35.299 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -66.4524 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.8039 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -154.6365 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 103.6121 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0022 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) 170.1667 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.1659 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) -0.0015 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -157.5458 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 87.5641 -DE/DX = 0.0 ! ! D13 D(1,2,9,12) -33.6217 -DE/DX = 0.0 ! ! D14 D(6,2,9,10) 45.6436 -DE/DX = 0.0 ! ! D15 D(6,2,9,11) -69.2465 -DE/DX = 0.0 ! ! D16 D(6,2,9,12) 169.5677 -DE/DX = 0.0 ! ! D17 D(15,2,9,10) -56.7038 -DE/DX = 0.0 ! ! D18 D(15,2,9,11) -171.5939 -DE/DX = 0.0 ! ! D19 D(15,2,9,12) 67.2203 -DE/DX = 0.0 ! ! D20 D(1,2,15,16) 58.2688 -DE/DX = 0.0 ! ! D21 D(1,2,15,18) -75.2726 -DE/DX = 0.0 ! ! D22 D(1,2,15,22) 173.468 -DE/DX = 0.0 ! ! D23 D(6,2,15,16) -179.6053 -DE/DX = 0.0 ! ! D24 D(6,2,15,18) 46.8533 -DE/DX = 0.0 ! ! D25 D(6,2,15,22) -64.4061 -DE/DX = 0.0 ! ! D26 D(9,2,15,16) -63.1804 -DE/DX = 0.0 ! ! D27 D(9,2,15,18) 163.2782 -DE/DX = 0.0 ! ! D28 D(9,2,15,22) 52.0188 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 169.2696 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -0.7909 -DE/DX = 0.0 ! ! D31 D(12,3,4,1) -35.3087 -DE/DX = 0.0 ! ! D32 D(12,3,4,8) 154.6308 -DE/DX = 0.0 ! ! D33 D(16,3,4,1) 66.465 -DE/DX = 0.0 ! ! D34 D(16,3,4,8) -103.5956 -DE/DX = 0.0 ! ! D35 D(4,3,12,9) 33.6406 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 157.5633 -DE/DX = 0.0 ! ! D37 D(4,3,12,14) -87.5459 -DE/DX = 0.0 ! ! D38 D(7,3,12,9) -169.568 -DE/DX = 0.0 ! ! D39 D(7,3,12,13) -45.6453 -DE/DX = 0.0 ! ! D40 D(7,3,12,14) 69.2455 -DE/DX = 0.0 ! ! D41 D(16,3,12,9) -67.2266 -DE/DX = 0.0 ! ! D42 D(16,3,12,13) 56.6961 -DE/DX = 0.0 ! ! D43 D(16,3,12,14) 171.5869 -DE/DX = 0.0 ! ! D44 D(4,3,16,15) -58.2545 -DE/DX = 0.0 ! ! D45 D(4,3,16,19) 75.2922 -DE/DX = 0.0 ! ! D46 D(4,3,16,23) -173.4553 -DE/DX = 0.0 ! ! D47 D(7,3,16,15) 179.6239 -DE/DX = 0.0 ! ! D48 D(7,3,16,19) -46.8293 -DE/DX = 0.0 ! ! D49 D(7,3,16,23) 64.4232 -DE/DX = 0.0 ! ! D50 D(12,3,16,15) 63.1977 -DE/DX = 0.0 ! ! D51 D(12,3,16,19) -163.2555 -DE/DX = 0.0 ! ! D52 D(12,3,16,23) -52.0031 -DE/DX = 0.0 ! ! D53 D(2,9,12,3) -0.0108 -DE/DX = 0.0 ! ! D54 D(2,9,12,13) -123.5551 -DE/DX = 0.0 ! ! D55 D(2,9,12,14) 120.2421 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) 123.534 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.0102 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -116.213 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) -120.2637 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 116.1921 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0107 -DE/DX = 0.0 ! ! D62 D(2,15,16,3) -0.0092 -DE/DX = 0.0 ! ! D63 D(2,15,16,19) -103.5292 -DE/DX = 0.0 ! ! D64 D(2,15,16,23) 110.7747 -DE/DX = 0.0 ! ! D65 D(18,15,16,3) 103.4866 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) -0.0334 -DE/DX = 0.0 ! ! D67 D(18,15,16,23) -145.7296 -DE/DX = 0.0 ! ! D68 D(22,15,16,3) -110.7811 -DE/DX = 0.0 ! ! D69 D(22,15,16,19) 145.6989 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) 0.0027 -DE/DX = 0.0 ! ! D71 D(2,15,22,17) -112.0859 -DE/DX = 0.0 ! ! D72 D(16,15,22,17) 2.0675 -DE/DX = 0.0 ! ! D73 D(18,15,22,17) 155.3283 -DE/DX = 0.0 ! ! D74 D(3,16,23,17) 112.0847 -DE/DX = 0.0 ! ! D75 D(15,16,23,17) -2.0718 -DE/DX = 0.0 ! ! D76 D(19,16,23,17) -155.3073 -DE/DX = 0.0 ! ! D77 D(20,17,22,15) -119.4948 -DE/DX = 0.0 ! ! D78 D(21,17,22,15) 113.8417 -DE/DX = 0.0 ! ! D79 D(23,17,22,15) -3.2735 -DE/DX = 0.0 ! ! D80 D(20,17,23,16) 119.4959 -DE/DX = 0.0 ! ! D81 D(21,17,23,16) -113.8396 -DE/DX = 0.0 ! ! D82 D(22,17,23,16) 3.2751 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.797045 0.044532 0.084855 2 6 0 -0.858681 -0.622405 0.865082 3 6 0 -0.791786 2.086288 0.836793 4 6 0 -1.762339 1.450359 0.070195 5 1 0 -2.428064 -0.492518 -0.616119 6 1 0 -0.728831 -1.700723 0.778302 7 1 0 -0.609113 3.154880 0.727649 8 1 0 -2.366441 2.003143 -0.642168 9 6 0 -0.410738 -0.035173 2.179177 10 1 0 0.580060 -0.446701 2.458326 11 1 0 -1.113638 -0.381517 2.965547 12 6 0 -0.372835 1.505248 2.163143 13 1 0 0.637100 1.873265 2.434357 14 1 0 -1.057589 1.902048 2.941641 15 6 0 0.843157 -0.021459 -0.293421 16 6 0 0.877639 1.378928 -0.307772 17 6 0 2.635652 0.648289 0.998688 18 1 0 0.541005 -0.737991 -1.033363 19 1 0 0.611166 2.094129 -1.062579 20 1 0 3.665576 0.618983 0.618653 21 1 0 2.527881 0.662138 2.090860 22 8 0 1.925518 -0.505018 0.474323 23 8 0 1.982964 1.824203 0.450442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390715 0.000000 3 C 2.396815 2.709666 0.000000 4 C 1.406332 2.396830 1.390701 0.000000 5 H 1.085343 2.161895 3.382099 2.165406 0.000000 6 H 2.160525 1.089570 3.787986 3.390999 2.508299 7 H 3.390964 3.788015 1.089574 2.160456 4.291597 8 H 2.165394 3.382106 2.161892 1.085343 2.496557 9 C 2.512845 1.507428 2.539250 2.912291 3.477419 10 H 3.394894 2.153897 3.305657 3.845626 4.301525 11 H 2.991146 2.129550 3.274942 3.487069 3.816853 12 C 2.912276 2.539275 1.507426 2.512801 3.992409 13 H 3.845711 3.305806 2.153905 3.394911 4.929255 14 H 3.486889 3.274832 2.129550 2.990970 4.502200 15 C 2.667980 2.144648 2.897070 3.014477 3.320680 16 C 3.014748 2.897538 2.144147 2.667854 3.811175 17 C 4.566007 3.720601 3.720401 4.565932 5.436015 18 H 2.707255 2.361477 3.640105 3.363348 3.008275 19 H 3.364065 3.640863 2.361345 2.707608 4.015842 20 H 5.518620 4.697943 4.697728 5.518537 6.316054 21 H 4.807337 3.823792 3.823752 4.807325 5.763884 22 O 3.783010 2.813935 3.772266 4.193698 4.488083 23 O 4.193967 3.772634 2.813751 3.783073 5.095284 6 7 8 9 10 6 H 0.000000 7 H 4.857343 0.000000 8 H 4.291634 2.508207 0.000000 9 C 2.199475 3.510374 3.992429 0.000000 10 H 2.471486 4.169024 4.929165 1.108585 0.000000 11 H 2.583103 4.215310 4.502414 1.110135 1.769219 12 C 3.510381 2.199490 3.477375 1.540971 2.192088 13 H 4.169134 2.471525 4.301527 2.192080 2.320791 14 H 4.215220 2.583114 3.816674 2.180044 2.903810 15 C 2.537650 3.638791 3.810795 2.772397 2.796812 16 C 3.639307 2.537033 3.320470 3.137597 3.327577 17 C 4.109279 4.109131 5.435897 3.337839 2.748636 18 H 2.412772 4.424747 4.014983 3.423476 3.504036 19 H 4.425532 2.412300 3.008516 4.010885 4.342068 20 H 4.971654 4.971481 6.315917 4.413558 3.747064 21 H 4.232269 4.232356 5.763864 3.021511 2.271247 22 O 2.927060 4.459078 5.094932 2.930081 2.397900 23 O 4.459421 2.926843 4.488112 3.489358 3.340171 11 12 13 14 15 11 H 0.000000 12 C 2.180029 0.000000 13 H 2.903668 1.108586 0.000000 14 H 2.284378 1.110134 1.769219 0.000000 15 C 3.818319 3.137543 3.327643 4.216437 0.000000 16 C 4.216512 2.772195 2.796694 3.818042 1.400885 17 C 4.357317 3.337863 2.748803 4.357408 2.308927 18 H 4.342373 4.010596 4.342001 5.032491 1.073420 19 H 5.032850 3.423496 3.504000 4.342283 2.262992 20 H 5.417546 4.413579 3.747221 5.417639 3.034484 21 H 3.887796 3.021625 2.271535 3.888033 2.998399 22 O 3.931656 3.489371 3.340356 4.558569 1.412361 23 O 4.558498 2.929995 2.397848 3.931552 2.293242 16 17 18 19 20 16 C 0.000000 17 C 2.308957 0.000000 18 H 2.262996 3.230875 0.000000 19 H 1.073431 3.230761 2.833140 0.000000 20 H 3.034530 1.098194 3.785959 3.785765 0.000000 21 H 2.998420 1.097564 3.958385 3.958355 1.861076 22 O 2.293245 1.452366 2.060162 3.293197 2.076539 23 O 1.412410 1.452360 3.293291 2.060078 2.076543 21 22 23 21 H 0.000000 22 O 2.082856 0.000000 23 O 2.082859 2.330052 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 2.023567 0.702973 -0.702589 2 6 0 1.094274 1.354854 0.100875 3 6 0 1.093866 -1.354812 0.101091 4 6 0 2.023367 -0.703359 -0.702455 5 1 0 2.618363 1.247942 -1.428672 6 1 0 0.934958 2.428690 0.007833 7 1 0 0.934425 -2.428653 0.008272 8 1 0 2.617998 -1.248615 -1.428458 9 6 0 0.703206 0.770659 1.434338 10 1 0 -0.288109 1.160668 1.741174 11 1 0 1.422001 1.142394 2.194303 12 6 0 0.703115 -0.770312 1.434510 13 1 0 -0.288196 -1.160123 1.741611 14 1 0 1.422001 -1.141985 2.194417 15 6 0 -0.628181 0.700187 -0.996429 16 6 0 -0.628281 -0.700697 -0.996046 17 6 0 -2.361352 0.000287 0.359080 18 1 0 -0.367687 1.416097 -1.752633 19 1 0 -0.368321 -1.417042 -1.752038 20 1 0 -3.403283 0.000318 0.012080 21 1 0 -2.218493 0.000571 1.447307 22 8 0 -1.697191 1.165092 -0.199030 23 8 0 -1.697452 -1.164960 -0.198401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000403 1.0978164 1.0231855 ********************************************************************** 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 -- -1.16989 -1.08389 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94381 -0.87094 -0.80574 -0.78357 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64636 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47426 -0.46324 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42275 -0.39271 -0.30819 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10960 0.15053 0.15320 0.15899 0.16612 Alpha virt. eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19412 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201300 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080864 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080744 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201439 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857874 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870172 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.870182 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857863 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.258235 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857459 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862208 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258260 13 H 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857451 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862205 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993071 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993082 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.791307 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823255 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.823269 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871854 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.876215 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425818 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425874 Mulliken charges: 1 1 C -0.201300 2 C -0.080864 3 C -0.080744 4 C -0.201439 5 H 0.142126 6 H 0.129828 7 H 0.129818 8 H 0.142137 9 C -0.258235 10 H 0.142541 11 H 0.137792 12 C -0.258260 13 H 0.142549 14 H 0.137795 15 C 0.006929 16 C 0.006918 17 C 0.208693 18 H 0.176745 19 H 0.176731 20 H 0.128146 21 H 0.123785 22 O -0.425818 23 O -0.425874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059174 2 C 0.048963 3 C 0.049073 4 C -0.059302 9 C 0.022098 12 C 0.022084 15 C 0.183674 16 C 0.183650 17 C 0.460625 22 O -0.425818 23 O -0.425874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0676 Y= 0.0003 Z= 0.2345 Tot= 0.2441 N-N= 3.833649198703D+02 E-N=-6.904638513025D+02 KE=-3.754903991614D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RPM6|ZDO|C9H12O2|SJ1815|06-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-1.7970453685,0.0445317083,0.08 48546256|C,-0.8586806568,-0.6224048432,0.8650821714|C,-0.7917862245,2. 0862876395,0.8367925594|C,-1.7623388726,1.4503586143,0.0701945641|H,-2 .4280637695,-0.4925179279,-0.6161185246|H,-0.7288308949,-1.7007231888, 0.778302468|H,-0.6091129959,3.1548802536,0.7276494708|H,-2.3664414639, 2.0031425092,-0.6421678015|C,-0.4107381408,-0.0351727861,2.1791772681| H,0.5800603838,-0.4467012643,2.4583256448|H,-1.1136380148,-0.381517318 9,2.9655473277|C,-0.3728350434,1.5052484268,2.1631433918|H,0.637100252 9,1.8732648547,2.4343568171|H,-1.0575888742,1.9020481553,2.9416411925| C,0.8431569855,-0.0214586009,-0.2934208205|C,0.8776386905,1.378927983, -0.3077718923|C,2.6356519116,0.6482889644,0.998688002|H,0.5410047951,- 0.7379913252,-1.0333632257|H,0.6111660874,2.0941286965,-1.0625791107|H ,3.6655761298,0.6189832638,0.6186529972|H,2.5278814611,0.6621382249,2. 0908600665|O,1.9255175,-0.5050178243,0.4743227718|O,1.9829643921,1.824 2031755,0.4504418868||Version=EM64W-G09RevD.01|State=1-A|HF=-0.005433| RMSD=9.159e-009|RMSF=1.247e-005|Dipole=0.0295239,0.0001283,0.0913725|P G=C01 [X(C9H12O2)]||@ EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 09:40:53 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Exercise 2 TS comp\SJ18152ndproductTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.7970453685,0.0445317083,0.0848546256 C,0,-0.8586806568,-0.6224048432,0.8650821714 C,0,-0.7917862245,2.0862876395,0.8367925594 C,0,-1.7623388726,1.4503586143,0.0701945641 H,0,-2.4280637695,-0.4925179279,-0.6161185246 H,0,-0.7288308949,-1.7007231888,0.778302468 H,0,-0.6091129959,3.1548802536,0.7276494708 H,0,-2.3664414639,2.0031425092,-0.6421678015 C,0,-0.4107381408,-0.0351727861,2.1791772681 H,0,0.5800603838,-0.4467012643,2.4583256448 H,0,-1.1136380148,-0.3815173189,2.9655473277 C,0,-0.3728350434,1.5052484268,2.1631433918 H,0,0.6371002529,1.8732648547,2.4343568171 H,0,-1.0575888742,1.9020481553,2.9416411925 C,0,0.8431569855,-0.0214586009,-0.2934208205 C,0,0.8776386905,1.378927983,-0.3077718923 C,0,2.6356519116,0.6482889644,0.998688002 H,0,0.5410047951,-0.7379913252,-1.0333632257 H,0,0.6111660874,2.0941286965,-1.0625791107 H,0,3.6655761298,0.6189832638,0.6186529972 H,0,2.5278814611,0.6621382249,2.0908600665 O,0,1.9255175,-0.5050178243,0.4743227718 O,0,1.9829643921,1.8242031755,0.4504418868 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4063 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0896 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5074 calculate D2E/DX2 analytically ! ! R6 R(2,15) 2.1446 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3907 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0896 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.5074 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.1441 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0853 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1086 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1101 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.541 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1086 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1101 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4009 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0734 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4124 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0734 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.4124 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0982 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0976 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4524 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9427 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1536 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1495 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 120.6865 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.1825 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 95.6233 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 114.8064 calculate D2E/DX2 analytically ! ! A8 A(6,2,15) 98.0317 calculate D2E/DX2 analytically ! ! A9 A(9,2,15) 97.2352 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 120.6808 calculate D2E/DX2 analytically ! ! A11 A(4,3,12) 120.1801 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 95.6393 calculate D2E/DX2 analytically ! ! A13 A(7,3,12) 114.8075 calculate D2E/DX2 analytically ! ! A14 A(7,3,16) 98.0213 calculate D2E/DX2 analytically ! ! A15 A(12,3,16) 97.2462 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.9425 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 120.1483 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 121.1545 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 109.9063 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 107.9279 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 112.8089 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.766 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.5928 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.5614 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 112.8073 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 109.9071 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 107.9282 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.5922 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.5627 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.7661 calculate D2E/DX2 analytically ! ! A31 A(2,15,16) 107.7686 calculate D2E/DX2 analytically ! ! A32 A(2,15,18) 87.8196 calculate D2E/DX2 analytically ! ! A33 A(2,15,22) 102.6236 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 131.8477 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 109.2057 calculate D2E/DX2 analytically ! ! A36 A(18,15,22) 111.216 calculate D2E/DX2 analytically ! ! A37 A(3,16,15) 107.7673 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 87.8378 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 102.6356 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 131.8461 calculate D2E/DX2 analytically ! ! A41 A(15,16,23) 109.2026 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 111.2047 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 115.8985 calculate D2E/DX2 analytically ! ! A44 A(20,17,22) 108.2053 calculate D2E/DX2 analytically ! ! A45 A(20,17,23) 108.2061 calculate D2E/DX2 analytically ! ! A46 A(21,17,22) 108.7402 calculate D2E/DX2 analytically ! ! A47 A(21,17,23) 108.7409 calculate D2E/DX2 analytically ! ! A48 A(22,17,23) 106.6735 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 107.4028 calculate D2E/DX2 analytically ! ! A50 A(16,23,17) 107.4025 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -169.2606 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 35.299 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -66.4524 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.8039 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -154.6365 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 103.6121 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0022 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) 170.1667 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.1659 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) -0.0015 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) -157.5458 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) 87.5641 calculate D2E/DX2 analytically ! ! D13 D(1,2,9,12) -33.6217 calculate D2E/DX2 analytically ! ! D14 D(6,2,9,10) 45.6436 calculate D2E/DX2 analytically ! ! D15 D(6,2,9,11) -69.2465 calculate D2E/DX2 analytically ! ! D16 D(6,2,9,12) 169.5677 calculate D2E/DX2 analytically ! ! D17 D(15,2,9,10) -56.7038 calculate D2E/DX2 analytically ! ! D18 D(15,2,9,11) -171.5939 calculate D2E/DX2 analytically ! ! D19 D(15,2,9,12) 67.2203 calculate D2E/DX2 analytically ! ! D20 D(1,2,15,16) 58.2688 calculate D2E/DX2 analytically ! ! D21 D(1,2,15,18) -75.2726 calculate D2E/DX2 analytically ! ! D22 D(1,2,15,22) 173.468 calculate D2E/DX2 analytically ! ! D23 D(6,2,15,16) -179.6053 calculate D2E/DX2 analytically ! ! D24 D(6,2,15,18) 46.8533 calculate D2E/DX2 analytically ! ! D25 D(6,2,15,22) -64.4061 calculate D2E/DX2 analytically ! ! D26 D(9,2,15,16) -63.1804 calculate D2E/DX2 analytically ! ! D27 D(9,2,15,18) 163.2782 calculate D2E/DX2 analytically ! ! D28 D(9,2,15,22) 52.0188 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 169.2696 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) -0.7909 calculate D2E/DX2 analytically ! ! D31 D(12,3,4,1) -35.3087 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,8) 154.6308 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,1) 66.465 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,8) -103.5956 calculate D2E/DX2 analytically ! ! D35 D(4,3,12,9) 33.6406 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 157.5633 calculate D2E/DX2 analytically ! ! D37 D(4,3,12,14) -87.5459 calculate D2E/DX2 analytically ! ! D38 D(7,3,12,9) -169.568 calculate D2E/DX2 analytically ! ! D39 D(7,3,12,13) -45.6453 calculate D2E/DX2 analytically ! ! D40 D(7,3,12,14) 69.2455 calculate D2E/DX2 analytically ! ! D41 D(16,3,12,9) -67.2266 calculate D2E/DX2 analytically ! ! D42 D(16,3,12,13) 56.6961 calculate D2E/DX2 analytically ! ! D43 D(16,3,12,14) 171.5869 calculate D2E/DX2 analytically ! ! D44 D(4,3,16,15) -58.2545 calculate D2E/DX2 analytically ! ! D45 D(4,3,16,19) 75.2922 calculate D2E/DX2 analytically ! ! D46 D(4,3,16,23) -173.4553 calculate D2E/DX2 analytically ! ! D47 D(7,3,16,15) 179.6239 calculate D2E/DX2 analytically ! ! D48 D(7,3,16,19) -46.8293 calculate D2E/DX2 analytically ! ! D49 D(7,3,16,23) 64.4232 calculate D2E/DX2 analytically ! ! D50 D(12,3,16,15) 63.1977 calculate D2E/DX2 analytically ! ! D51 D(12,3,16,19) -163.2555 calculate D2E/DX2 analytically ! ! D52 D(12,3,16,23) -52.0031 calculate D2E/DX2 analytically ! ! D53 D(2,9,12,3) -0.0108 calculate D2E/DX2 analytically ! ! D54 D(2,9,12,13) -123.5551 calculate D2E/DX2 analytically ! ! D55 D(2,9,12,14) 120.2421 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) 123.534 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -0.0102 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -116.213 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) -120.2637 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 116.1921 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -0.0107 calculate D2E/DX2 analytically ! ! D62 D(2,15,16,3) -0.0092 calculate D2E/DX2 analytically ! ! D63 D(2,15,16,19) -103.5292 calculate D2E/DX2 analytically ! ! D64 D(2,15,16,23) 110.7747 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,3) 103.4866 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,19) -0.0334 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,23) -145.7296 calculate D2E/DX2 analytically ! ! D68 D(22,15,16,3) -110.7811 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,19) 145.6989 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,23) 0.0027 calculate D2E/DX2 analytically ! ! D71 D(2,15,22,17) -112.0859 calculate D2E/DX2 analytically ! ! D72 D(16,15,22,17) 2.0675 calculate D2E/DX2 analytically ! ! D73 D(18,15,22,17) 155.3283 calculate D2E/DX2 analytically ! ! D74 D(3,16,23,17) 112.0847 calculate D2E/DX2 analytically ! ! D75 D(15,16,23,17) -2.0718 calculate D2E/DX2 analytically ! ! D76 D(19,16,23,17) -155.3073 calculate D2E/DX2 analytically ! ! D77 D(20,17,22,15) -119.4948 calculate D2E/DX2 analytically ! ! D78 D(21,17,22,15) 113.8417 calculate D2E/DX2 analytically ! ! D79 D(23,17,22,15) -3.2735 calculate D2E/DX2 analytically ! ! D80 D(20,17,23,16) 119.4959 calculate D2E/DX2 analytically ! ! D81 D(21,17,23,16) -113.8396 calculate D2E/DX2 analytically ! ! D82 D(22,17,23,16) 3.2751 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.797045 0.044532 0.084855 2 6 0 -0.858681 -0.622405 0.865082 3 6 0 -0.791786 2.086288 0.836793 4 6 0 -1.762339 1.450359 0.070195 5 1 0 -2.428064 -0.492518 -0.616119 6 1 0 -0.728831 -1.700723 0.778302 7 1 0 -0.609113 3.154880 0.727649 8 1 0 -2.366441 2.003143 -0.642168 9 6 0 -0.410738 -0.035173 2.179177 10 1 0 0.580060 -0.446701 2.458326 11 1 0 -1.113638 -0.381517 2.965547 12 6 0 -0.372835 1.505248 2.163143 13 1 0 0.637100 1.873265 2.434357 14 1 0 -1.057589 1.902048 2.941641 15 6 0 0.843157 -0.021459 -0.293421 16 6 0 0.877639 1.378928 -0.307772 17 6 0 2.635652 0.648289 0.998688 18 1 0 0.541005 -0.737991 -1.033363 19 1 0 0.611166 2.094129 -1.062579 20 1 0 3.665576 0.618983 0.618653 21 1 0 2.527881 0.662138 2.090860 22 8 0 1.925518 -0.505018 0.474323 23 8 0 1.982964 1.824203 0.450442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390715 0.000000 3 C 2.396815 2.709666 0.000000 4 C 1.406332 2.396830 1.390701 0.000000 5 H 1.085343 2.161895 3.382099 2.165406 0.000000 6 H 2.160525 1.089570 3.787986 3.390999 2.508299 7 H 3.390964 3.788015 1.089574 2.160456 4.291597 8 H 2.165394 3.382106 2.161892 1.085343 2.496557 9 C 2.512845 1.507428 2.539250 2.912291 3.477419 10 H 3.394894 2.153897 3.305657 3.845626 4.301525 11 H 2.991146 2.129550 3.274942 3.487069 3.816853 12 C 2.912276 2.539275 1.507426 2.512801 3.992409 13 H 3.845711 3.305806 2.153905 3.394911 4.929255 14 H 3.486889 3.274832 2.129550 2.990970 4.502200 15 C 2.667980 2.144648 2.897070 3.014477 3.320680 16 C 3.014748 2.897538 2.144147 2.667854 3.811175 17 C 4.566007 3.720601 3.720401 4.565932 5.436015 18 H 2.707255 2.361477 3.640105 3.363348 3.008275 19 H 3.364065 3.640863 2.361345 2.707608 4.015842 20 H 5.518620 4.697943 4.697728 5.518537 6.316054 21 H 4.807337 3.823792 3.823752 4.807325 5.763884 22 O 3.783010 2.813935 3.772266 4.193698 4.488083 23 O 4.193967 3.772634 2.813751 3.783073 5.095284 6 7 8 9 10 6 H 0.000000 7 H 4.857343 0.000000 8 H 4.291634 2.508207 0.000000 9 C 2.199475 3.510374 3.992429 0.000000 10 H 2.471486 4.169024 4.929165 1.108585 0.000000 11 H 2.583103 4.215310 4.502414 1.110135 1.769219 12 C 3.510381 2.199490 3.477375 1.540971 2.192088 13 H 4.169134 2.471525 4.301527 2.192080 2.320791 14 H 4.215220 2.583114 3.816674 2.180044 2.903810 15 C 2.537650 3.638791 3.810795 2.772397 2.796812 16 C 3.639307 2.537033 3.320470 3.137597 3.327577 17 C 4.109279 4.109131 5.435897 3.337839 2.748636 18 H 2.412772 4.424747 4.014983 3.423476 3.504036 19 H 4.425532 2.412300 3.008516 4.010885 4.342068 20 H 4.971654 4.971481 6.315917 4.413558 3.747064 21 H 4.232269 4.232356 5.763864 3.021511 2.271247 22 O 2.927060 4.459078 5.094932 2.930081 2.397900 23 O 4.459421 2.926843 4.488112 3.489358 3.340171 11 12 13 14 15 11 H 0.000000 12 C 2.180029 0.000000 13 H 2.903668 1.108586 0.000000 14 H 2.284378 1.110134 1.769219 0.000000 15 C 3.818319 3.137543 3.327643 4.216437 0.000000 16 C 4.216512 2.772195 2.796694 3.818042 1.400885 17 C 4.357317 3.337863 2.748803 4.357408 2.308927 18 H 4.342373 4.010596 4.342001 5.032491 1.073420 19 H 5.032850 3.423496 3.504000 4.342283 2.262992 20 H 5.417546 4.413579 3.747221 5.417639 3.034484 21 H 3.887796 3.021625 2.271535 3.888033 2.998399 22 O 3.931656 3.489371 3.340356 4.558569 1.412361 23 O 4.558498 2.929995 2.397848 3.931552 2.293242 16 17 18 19 20 16 C 0.000000 17 C 2.308957 0.000000 18 H 2.262996 3.230875 0.000000 19 H 1.073431 3.230761 2.833140 0.000000 20 H 3.034530 1.098194 3.785959 3.785765 0.000000 21 H 2.998420 1.097564 3.958385 3.958355 1.861076 22 O 2.293245 1.452366 2.060162 3.293197 2.076539 23 O 1.412410 1.452360 3.293291 2.060078 2.076543 21 22 23 21 H 0.000000 22 O 2.082856 0.000000 23 O 2.082859 2.330052 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 2.023567 0.702973 -0.702589 2 6 0 1.094274 1.354854 0.100875 3 6 0 1.093866 -1.354812 0.101091 4 6 0 2.023367 -0.703359 -0.702455 5 1 0 2.618363 1.247942 -1.428672 6 1 0 0.934958 2.428690 0.007833 7 1 0 0.934425 -2.428653 0.008272 8 1 0 2.617998 -1.248615 -1.428458 9 6 0 0.703206 0.770659 1.434338 10 1 0 -0.288109 1.160668 1.741174 11 1 0 1.422001 1.142394 2.194303 12 6 0 0.703115 -0.770312 1.434510 13 1 0 -0.288196 -1.160123 1.741611 14 1 0 1.422001 -1.141985 2.194417 15 6 0 -0.628181 0.700187 -0.996429 16 6 0 -0.628281 -0.700697 -0.996046 17 6 0 -2.361352 0.000287 0.359080 18 1 0 -0.367687 1.416097 -1.752633 19 1 0 -0.368321 -1.417042 -1.752038 20 1 0 -3.403283 0.000318 0.012080 21 1 0 -2.218493 0.000571 1.447307 22 8 0 -1.697191 1.165092 -0.199030 23 8 0 -1.697452 -1.164960 -0.198401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000403 1.0978164 1.0231855 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3649198703 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:\Exercise 2 TS comp\SJ18152ndproductTS.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) = -0.543300128675E-02 A.U. after 2 cycles NFock= 1 Conv=0.71D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=4.37D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.31D-04 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.64D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.17D-06 Max=5.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.05D-06 Max=8.47D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.23D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.73D-08 Max=2.02D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.40D-09 Max=8.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.32 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 -- -1.16989 -1.08389 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94381 -0.87094 -0.80574 -0.78357 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64636 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47426 -0.46324 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42275 -0.39271 -0.30819 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10960 0.15053 0.15320 0.15899 0.16612 Alpha virt. eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19412 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201300 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080864 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080744 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201439 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857874 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870172 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.870182 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857863 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.258235 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857459 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862208 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258260 13 H 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857451 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862205 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993071 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993082 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.791307 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823255 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.823269 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871854 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.876215 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425818 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425874 Mulliken charges: 1 1 C -0.201300 2 C -0.080864 3 C -0.080744 4 C -0.201439 5 H 0.142126 6 H 0.129828 7 H 0.129818 8 H 0.142137 9 C -0.258235 10 H 0.142541 11 H 0.137792 12 C -0.258260 13 H 0.142549 14 H 0.137795 15 C 0.006929 16 C 0.006918 17 C 0.208693 18 H 0.176745 19 H 0.176731 20 H 0.128146 21 H 0.123785 22 O -0.425818 23 O -0.425874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059174 2 C 0.048964 3 C 0.049073 4 C -0.059302 9 C 0.022098 12 C 0.022084 15 C 0.183674 16 C 0.183650 17 C 0.460625 22 O -0.425818 23 O -0.425874 APT charges: 1 1 C -0.239577 2 C -0.040657 3 C -0.040447 4 C -0.239909 5 H 0.168953 6 H 0.120334 7 H 0.120358 8 H 0.168977 9 C -0.258893 10 H 0.127597 11 H 0.131495 12 C -0.258906 13 H 0.127616 14 H 0.131494 15 C 0.174041 16 C 0.173687 17 C 0.403212 18 H 0.142896 19 H 0.142952 20 H 0.102904 21 H 0.065654 22 O -0.612032 23 O -0.611844 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.070624 2 C 0.079677 3 C 0.079911 4 C -0.070931 9 C 0.000198 12 C 0.000203 15 C 0.316937 16 C 0.316639 17 C 0.571770 22 O -0.612032 23 O -0.611844 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0676 Y= 0.0003 Z= 0.2345 Tot= 0.2441 N-N= 3.833649198703D+02 E-N=-6.904638513028D+02 KE=-3.754903991655D+01 Exact polarizability: 101.017 -0.004 86.914 -7.293 0.001 62.029 Approx polarizability: 81.530 -0.005 83.841 -10.156 -0.001 46.267 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -959.7941 -1.5254 -1.2246 -0.5205 -0.0066 1.5131 Low frequencies --- 3.8225 90.7695 111.7027 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9813028 7.8797710 13.0188537 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -959.7941 90.7695 111.7027 Red. masses -- 6.6443 4.4325 5.2254 Frc consts -- 3.6062 0.0215 0.0384 IR Inten -- 15.8337 0.2260 0.7014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.11 0.05 0.08 -0.07 -0.02 0.09 0.06 0.09 2 6 0.31 0.07 0.12 0.20 0.07 -0.01 0.23 0.09 0.19 3 6 0.31 -0.07 0.12 -0.20 0.07 0.01 -0.23 0.09 -0.19 4 6 -0.04 -0.11 0.05 -0.08 -0.07 0.02 -0.09 0.06 -0.09 5 1 -0.15 -0.05 -0.16 0.13 -0.17 -0.05 0.15 0.07 0.14 6 1 0.01 0.02 0.02 0.29 0.07 -0.07 0.23 0.09 0.21 7 1 0.01 -0.02 0.02 -0.29 0.07 0.07 -0.23 0.09 -0.21 8 1 -0.15 0.05 -0.16 -0.13 -0.17 0.05 -0.15 0.07 -0.14 9 6 -0.01 0.00 -0.02 0.08 0.15 -0.02 0.00 -0.01 0.06 10 1 -0.01 0.01 -0.07 0.10 0.26 -0.08 -0.06 -0.03 -0.09 11 1 -0.04 -0.02 0.04 0.07 0.10 0.02 -0.15 -0.07 0.23 12 6 -0.01 0.00 -0.02 -0.08 0.15 0.02 0.00 -0.01 -0.06 13 1 -0.01 -0.01 -0.07 -0.10 0.26 0.08 0.06 -0.03 0.09 14 1 -0.04 0.02 0.04 -0.07 0.10 -0.02 0.15 -0.07 -0.23 15 6 -0.26 -0.14 -0.19 -0.05 0.04 0.05 -0.05 -0.11 -0.10 16 6 -0.26 0.14 -0.19 0.05 0.04 -0.05 0.05 -0.11 0.10 17 6 -0.02 0.00 0.01 0.00 -0.18 0.00 0.00 0.02 0.00 18 1 0.30 0.13 0.28 -0.03 0.16 0.18 0.21 -0.12 0.01 19 1 0.30 -0.13 0.28 0.03 0.16 -0.18 -0.21 -0.12 -0.01 20 1 -0.02 0.00 0.01 0.00 -0.13 0.00 0.00 -0.05 0.00 21 1 -0.01 0.00 0.01 0.00 -0.32 0.00 0.00 0.21 0.00 22 8 0.00 0.01 0.01 -0.01 -0.09 0.17 -0.03 -0.03 -0.18 23 8 0.00 -0.01 0.01 0.01 -0.09 -0.17 0.03 -0.03 0.18 4 5 6 A A A Frequencies -- 166.4639 207.8248 214.4850 Red. masses -- 2.4612 4.3843 1.9785 Frc consts -- 0.0402 0.1116 0.0536 IR Inten -- 8.9435 9.8760 0.0522 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.04 -0.07 0.00 -0.03 -0.03 0.06 -0.02 2 6 0.04 0.00 0.00 0.01 0.00 0.08 -0.01 0.03 0.01 3 6 0.04 0.00 0.00 0.01 0.00 0.08 0.01 0.03 -0.01 4 6 0.01 0.00 -0.04 -0.07 0.00 -0.03 0.03 0.06 0.02 5 1 -0.02 0.00 -0.06 -0.17 0.00 -0.11 -0.08 0.07 -0.06 6 1 0.05 0.00 0.01 -0.01 0.00 0.10 -0.10 0.02 0.01 7 1 0.05 0.00 0.01 -0.01 0.00 0.10 0.10 0.02 -0.01 8 1 -0.02 0.00 -0.06 -0.17 0.00 -0.11 0.08 0.07 0.06 9 6 0.08 0.00 0.01 0.20 0.00 0.13 0.15 0.01 0.05 10 1 0.07 -0.02 0.02 0.24 -0.01 0.27 0.30 0.17 0.29 11 1 0.08 0.01 0.00 0.32 0.00 0.03 0.41 -0.19 -0.09 12 6 0.08 0.00 0.01 0.20 0.00 0.13 -0.15 0.01 -0.05 13 1 0.07 0.02 0.02 0.24 0.01 0.27 -0.30 0.17 -0.29 14 1 0.08 -0.01 0.00 0.32 0.00 0.03 -0.41 -0.19 0.09 15 6 0.00 0.00 0.07 0.02 0.00 0.04 0.02 -0.08 -0.01 16 6 0.00 0.00 0.07 0.02 0.00 0.04 -0.02 -0.08 0.01 17 6 -0.22 0.00 -0.20 -0.01 0.00 -0.01 0.00 0.01 0.00 18 1 0.01 0.00 0.07 0.09 -0.01 0.05 0.04 -0.11 -0.03 19 1 0.00 0.00 0.07 0.09 0.01 0.05 -0.04 -0.11 0.03 20 1 -0.09 0.00 -0.61 -0.09 0.00 0.25 0.00 0.06 0.00 21 1 -0.65 0.00 -0.15 0.27 0.00 -0.05 0.00 0.01 0.00 22 8 -0.01 0.00 0.07 -0.15 -0.01 -0.19 0.06 -0.02 0.00 23 8 -0.01 0.00 0.07 -0.15 0.01 -0.19 -0.06 -0.02 0.00 7 8 9 A A A Frequencies -- 226.8158 258.4801 357.8346 Red. masses -- 4.7746 4.7868 2.7923 Frc consts -- 0.1447 0.1884 0.2107 IR Inten -- 0.4119 0.8407 1.8016 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.03 0.24 0.00 0.07 0.06 0.00 0.13 2 6 -0.01 0.04 0.02 0.09 -0.01 -0.09 -0.11 -0.02 -0.05 3 6 0.01 0.04 -0.02 0.09 0.01 -0.09 -0.11 0.02 -0.05 4 6 -0.01 0.07 -0.03 0.24 0.00 0.07 0.06 0.00 0.13 5 1 0.04 0.09 0.07 0.40 0.01 0.21 0.18 0.00 0.23 6 1 -0.05 0.04 0.00 0.11 -0.01 -0.12 -0.26 -0.05 -0.14 7 1 0.05 0.04 0.00 0.11 0.01 -0.12 -0.26 0.05 -0.14 8 1 -0.04 0.09 -0.07 0.40 -0.01 0.21 0.18 0.00 0.23 9 6 -0.11 0.04 -0.02 -0.01 0.00 -0.11 0.11 0.00 0.02 10 1 -0.22 -0.09 -0.18 -0.02 0.01 -0.17 0.19 0.00 0.24 11 1 -0.30 0.18 0.09 -0.06 0.00 -0.06 0.30 -0.01 -0.15 12 6 0.11 0.04 0.02 -0.01 0.00 -0.11 0.11 0.00 0.02 13 1 0.22 -0.09 0.18 -0.02 -0.01 -0.17 0.19 0.00 0.24 14 1 0.30 0.18 -0.09 -0.06 0.00 -0.06 0.30 0.01 -0.15 15 6 0.07 -0.16 -0.01 -0.05 0.00 0.12 -0.11 -0.01 -0.13 16 6 -0.07 -0.16 0.01 -0.05 0.00 0.12 -0.11 0.01 -0.13 17 6 0.00 0.06 0.00 -0.10 0.00 0.09 -0.01 0.00 -0.02 18 1 0.11 -0.22 -0.06 -0.02 0.00 0.13 -0.13 0.00 -0.13 19 1 -0.11 -0.22 0.06 -0.02 0.00 0.13 -0.13 0.00 -0.13 20 1 0.00 0.31 0.00 -0.16 0.00 0.28 0.01 0.00 -0.09 21 1 0.00 -0.08 0.00 0.09 0.00 0.07 -0.08 0.00 -0.01 22 8 0.26 -0.02 0.13 -0.19 -0.01 -0.04 0.02 0.01 0.03 23 8 -0.26 -0.02 -0.13 -0.19 0.01 -0.04 0.02 -0.01 0.03 10 11 12 A A A Frequencies -- 452.5444 517.8703 558.1942 Red. masses -- 2.6295 4.4151 4.9164 Frc consts -- 0.3173 0.6976 0.9025 IR Inten -- 1.7746 0.6704 0.0534 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.15 -0.16 -0.13 0.04 0.03 0.11 -0.15 2 6 -0.08 -0.02 -0.04 -0.04 -0.03 0.13 0.08 0.05 -0.05 3 6 0.08 -0.02 0.04 0.04 -0.03 -0.13 -0.08 0.04 0.05 4 6 -0.14 0.00 -0.15 0.16 -0.13 -0.04 -0.03 0.11 0.16 5 1 0.42 0.06 0.43 -0.37 -0.06 -0.10 -0.07 0.00 -0.30 6 1 -0.03 -0.01 -0.07 0.09 -0.01 0.01 0.11 0.07 0.11 7 1 0.03 -0.01 0.07 -0.09 -0.01 -0.01 -0.11 0.07 -0.11 8 1 -0.42 0.06 -0.43 0.37 -0.06 0.10 0.07 0.00 0.30 9 6 0.00 0.05 0.01 -0.04 0.17 0.17 0.02 -0.09 -0.09 10 1 0.06 0.08 0.13 -0.06 0.12 0.17 -0.04 -0.10 -0.24 11 1 0.12 0.05 -0.10 -0.10 0.14 0.23 -0.10 -0.05 -0.01 12 6 0.00 0.05 -0.01 0.04 0.17 -0.17 -0.02 -0.09 0.09 13 1 -0.06 0.08 -0.13 0.06 0.12 -0.17 0.04 -0.10 0.24 14 1 -0.12 0.05 0.10 0.10 0.14 -0.23 0.10 -0.05 0.01 15 6 0.10 -0.01 0.08 0.12 -0.01 0.13 0.23 0.00 0.22 16 6 -0.10 -0.01 -0.08 -0.12 -0.01 -0.13 -0.23 0.00 -0.22 17 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.04 -0.03 0.03 0.16 0.03 0.16 0.25 0.05 0.24 19 1 -0.04 -0.03 -0.03 -0.16 0.03 -0.16 -0.25 0.05 -0.24 20 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 21 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 22 8 -0.02 -0.02 -0.03 -0.01 -0.01 -0.04 -0.02 -0.04 -0.08 23 8 0.02 -0.02 0.03 0.01 -0.01 0.04 0.02 -0.04 0.08 13 14 15 A A A Frequencies -- 571.8439 696.3268 770.5150 Red. masses -- 5.9360 6.8908 5.6675 Frc consts -- 1.1437 1.9686 1.9824 IR Inten -- 1.9396 0.6818 4.7867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.02 0.16 0.01 0.00 -0.01 -0.06 -0.04 0.03 2 6 -0.03 0.35 -0.03 0.00 -0.02 -0.01 -0.04 0.07 -0.02 3 6 -0.03 -0.35 -0.03 0.00 0.02 -0.01 0.04 0.07 0.02 4 6 -0.15 -0.02 0.16 0.01 0.00 -0.01 0.06 -0.04 -0.03 5 1 0.00 -0.19 0.11 0.01 0.01 0.00 0.00 -0.03 0.08 6 1 0.02 0.33 -0.04 -0.05 -0.03 -0.04 0.31 0.13 0.18 7 1 0.02 -0.33 -0.04 -0.05 0.03 -0.04 -0.31 0.13 -0.18 8 1 0.00 0.19 0.10 0.01 -0.01 0.00 0.00 -0.03 -0.08 9 6 0.05 0.04 -0.19 -0.02 0.00 -0.01 -0.01 -0.02 -0.03 10 1 0.09 -0.05 0.02 0.02 0.05 0.04 0.02 -0.03 0.08 11 1 0.16 -0.12 -0.20 0.03 -0.03 -0.03 0.09 -0.05 -0.11 12 6 0.05 -0.04 -0.19 -0.02 0.00 -0.01 0.01 -0.02 0.03 13 1 0.09 0.05 0.02 0.02 -0.05 0.04 -0.02 -0.04 -0.07 14 1 0.16 0.12 -0.20 0.03 0.03 -0.03 -0.09 -0.04 0.11 15 6 0.07 0.00 0.09 -0.14 0.02 0.14 0.12 0.25 -0.17 16 6 0.07 0.00 0.09 -0.14 -0.02 0.14 -0.12 0.25 0.17 17 6 0.01 0.00 -0.01 0.22 0.00 -0.18 0.00 -0.17 0.00 18 1 0.11 -0.03 0.08 0.17 -0.31 -0.08 0.15 0.27 -0.15 19 1 0.11 0.03 0.08 0.17 0.31 -0.08 -0.14 0.27 0.15 20 1 0.02 0.00 -0.01 0.24 0.00 -0.19 0.00 0.13 0.00 21 1 0.02 0.00 -0.01 0.36 0.00 -0.21 0.00 0.09 0.00 22 8 0.01 0.01 -0.01 -0.01 0.37 0.00 0.16 -0.15 -0.10 23 8 0.01 0.00 -0.01 -0.01 -0.37 0.00 -0.16 -0.15 0.10 16 17 18 A A A Frequencies -- 772.0459 792.4759 829.4661 Red. masses -- 1.2639 1.1544 2.3451 Frc consts -- 0.4439 0.4272 0.9506 IR Inten -- 8.7211 63.8823 11.0529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.03 -0.01 -0.05 -0.10 -0.07 0.06 2 6 0.00 0.04 0.01 0.02 0.02 0.02 -0.03 0.12 -0.02 3 6 0.00 -0.04 0.01 0.02 -0.02 0.02 0.03 0.12 0.02 4 6 -0.01 0.01 0.01 -0.03 0.01 -0.05 0.10 -0.07 -0.06 5 1 0.07 -0.01 0.07 0.33 0.05 0.30 0.02 -0.03 0.16 6 1 0.06 0.05 0.04 0.39 0.09 0.24 0.30 0.17 0.13 7 1 0.06 -0.05 0.04 0.39 -0.09 0.24 -0.30 0.17 -0.13 8 1 0.07 0.01 0.07 0.33 -0.05 0.30 -0.02 -0.03 -0.16 9 6 0.09 0.00 0.02 -0.02 -0.01 0.01 -0.03 -0.04 -0.10 10 1 -0.15 -0.24 -0.31 0.06 0.09 0.12 0.04 -0.05 0.09 11 1 -0.30 0.25 0.22 0.11 -0.09 -0.06 0.16 -0.05 -0.24 12 6 0.09 0.00 0.02 -0.02 0.01 0.01 0.03 -0.04 0.10 13 1 -0.15 0.24 -0.31 0.06 -0.09 0.12 -0.04 -0.05 -0.09 14 1 -0.30 -0.25 0.23 0.11 0.09 -0.06 -0.16 -0.05 0.24 15 6 -0.02 0.02 -0.03 -0.02 0.02 -0.03 -0.07 -0.07 0.05 16 6 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 0.07 -0.07 -0.05 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 18 1 -0.22 -0.08 -0.20 -0.11 -0.01 -0.08 0.25 0.10 0.32 19 1 -0.22 0.08 -0.20 -0.11 0.01 -0.08 -0.25 0.10 -0.32 20 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.05 0.00 21 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 22 8 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 0.01 23 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.02 -0.01 19 20 21 A A A Frequencies -- 858.9324 860.6452 933.3379 Red. masses -- 1.3223 1.1745 1.7241 Frc consts -- 0.5748 0.5126 0.8849 IR Inten -- 20.4875 19.4777 3.0780 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.02 -0.05 0.01 -0.03 0.01 -0.04 0.12 2 6 -0.01 -0.07 -0.01 -0.03 -0.02 -0.01 0.01 0.08 0.01 3 6 0.01 -0.07 0.01 -0.03 0.03 -0.02 -0.01 0.08 -0.01 4 6 -0.04 0.03 0.02 -0.05 -0.01 -0.03 -0.01 -0.04 -0.12 5 1 -0.01 0.04 -0.04 0.28 0.06 0.28 -0.31 -0.08 -0.18 6 1 -0.20 -0.10 -0.09 -0.16 -0.04 -0.03 -0.43 -0.02 -0.30 7 1 0.19 -0.10 0.09 -0.16 0.04 -0.03 0.43 -0.02 0.30 8 1 0.02 0.04 0.05 0.28 -0.06 0.28 0.31 -0.08 0.18 9 6 0.00 0.02 0.01 0.03 -0.01 0.00 0.06 -0.03 -0.04 10 1 0.00 0.03 0.00 -0.05 -0.12 -0.09 -0.01 -0.06 -0.20 11 1 -0.01 0.06 -0.01 -0.08 0.13 0.02 -0.07 -0.04 0.07 12 6 0.00 0.02 -0.01 0.03 0.01 0.00 -0.06 -0.03 0.05 13 1 0.00 0.04 -0.01 -0.05 0.12 -0.09 0.01 -0.06 0.20 14 1 0.00 0.06 0.01 -0.08 -0.13 0.02 0.07 -0.04 -0.07 15 6 -0.06 0.01 -0.02 0.00 -0.02 0.01 0.02 0.02 0.01 16 6 0.06 0.01 0.02 0.00 0.02 0.01 -0.02 0.02 -0.01 17 6 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 18 1 0.42 0.28 0.41 0.35 0.16 0.32 0.05 -0.01 -0.01 19 1 -0.41 0.27 -0.40 0.37 -0.17 0.33 -0.05 -0.01 0.01 20 1 0.00 0.08 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 21 1 0.00 0.04 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 22 8 0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 23 8 -0.03 -0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 945.8526 957.8815 978.2403 Red. masses -- 1.4046 1.4637 2.1224 Frc consts -- 0.7404 0.7912 1.1966 IR Inten -- 0.1627 1.4319 45.9755 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.06 -0.10 -0.03 -0.07 0.01 0.00 0.01 2 6 -0.06 -0.05 -0.01 0.01 0.04 0.00 0.00 0.01 0.00 3 6 -0.06 0.05 -0.01 -0.01 0.04 0.00 0.00 0.01 0.00 4 6 0.02 0.01 0.06 0.10 -0.03 0.07 -0.01 0.00 -0.01 5 1 -0.25 -0.01 -0.16 0.40 0.01 0.38 -0.03 -0.02 -0.04 6 1 0.41 0.05 0.32 -0.26 -0.02 -0.14 -0.05 0.00 -0.05 7 1 0.41 -0.05 0.32 0.26 -0.02 0.14 0.05 0.00 0.05 8 1 -0.25 0.01 -0.16 -0.40 0.01 -0.38 0.03 -0.02 0.04 9 6 0.03 -0.05 -0.05 0.06 -0.01 0.02 0.00 0.00 0.01 10 1 -0.02 -0.15 -0.05 -0.03 -0.04 -0.18 0.00 -0.02 0.00 11 1 -0.01 0.08 -0.08 -0.13 -0.03 0.18 -0.03 -0.02 0.03 12 6 0.03 0.05 -0.05 -0.06 -0.01 -0.02 0.00 0.00 -0.01 13 1 -0.02 0.15 -0.05 0.03 -0.04 0.18 0.00 -0.02 0.00 14 1 -0.01 -0.08 -0.08 0.13 -0.03 -0.18 0.03 -0.02 -0.03 15 6 -0.01 0.01 -0.02 0.00 0.01 0.01 -0.03 0.01 0.03 16 6 -0.01 -0.01 -0.02 0.00 0.01 -0.01 0.03 0.01 -0.03 17 6 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.23 0.00 18 1 0.13 0.18 0.19 0.02 0.03 0.03 -0.43 0.29 0.14 19 1 0.13 -0.18 0.19 -0.02 0.03 -0.03 0.43 0.29 -0.14 20 1 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.56 0.00 21 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.06 0.00 22 8 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.13 -0.01 23 8 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.01 -0.13 0.01 25 26 27 A A A Frequencies -- 986.9206 1001.0082 1008.2435 Red. masses -- 1.4889 2.3653 1.6366 Frc consts -- 0.8544 1.3964 0.9802 IR Inten -- 1.2118 10.6455 2.0248 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.02 -0.01 -0.02 0.02 0.05 2 6 0.00 0.00 0.00 -0.02 0.07 -0.09 -0.06 -0.07 -0.01 3 6 0.00 0.00 0.00 -0.02 -0.07 -0.09 0.06 -0.07 0.01 4 6 0.00 0.00 0.00 0.04 0.02 -0.01 0.02 0.02 -0.05 5 1 0.00 0.00 0.00 -0.01 -0.13 -0.14 -0.15 0.20 0.07 6 1 0.00 0.00 -0.01 0.33 0.11 -0.25 0.28 0.02 0.25 7 1 0.00 0.00 -0.01 0.33 -0.11 -0.25 -0.28 0.02 -0.25 8 1 0.00 0.00 0.00 -0.01 0.13 -0.14 0.15 0.20 -0.07 9 6 0.00 0.00 0.00 -0.03 0.16 0.13 0.13 0.01 -0.04 10 1 0.00 0.01 0.00 -0.03 0.13 0.09 0.01 0.13 -0.43 11 1 -0.01 0.01 0.01 -0.04 0.24 0.05 -0.15 0.12 0.14 12 6 0.00 0.00 0.00 -0.03 -0.16 0.13 -0.13 0.01 0.04 13 1 0.00 -0.01 0.00 -0.03 -0.13 0.09 0.00 0.13 0.43 14 1 -0.01 -0.01 0.01 -0.04 -0.24 0.05 0.15 0.12 -0.14 15 6 -0.01 0.00 0.00 -0.01 0.01 -0.03 -0.01 -0.01 0.00 16 6 -0.01 0.00 0.00 -0.01 -0.01 -0.03 0.01 -0.01 0.00 17 6 0.13 0.00 0.14 0.03 0.00 -0.03 0.00 0.01 0.00 18 1 0.01 -0.01 0.00 0.09 0.26 0.24 -0.01 0.02 0.02 19 1 0.01 0.01 0.00 0.09 -0.26 0.24 0.01 0.02 -0.02 20 1 0.32 0.00 -0.62 0.02 0.00 0.00 0.00 0.01 0.00 21 1 -0.66 0.00 0.18 0.06 0.00 -0.03 0.00 0.01 0.00 22 8 -0.03 0.00 -0.04 -0.01 0.01 0.02 0.00 0.00 0.00 23 8 -0.03 0.00 -0.04 -0.01 -0.01 0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1029.7600 1045.1217 1052.9959 Red. masses -- 1.0700 1.8256 2.1233 Frc consts -- 0.6685 1.1749 1.3871 IR Inten -- 0.3708 41.2077 14.0684 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 -0.06 0.00 0.00 2 6 0.00 0.01 -0.01 0.02 0.00 0.03 0.08 -0.08 0.11 3 6 0.00 0.01 0.01 0.02 0.00 0.03 -0.08 -0.08 -0.11 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 5 1 0.00 -0.02 -0.01 0.02 0.02 0.03 -0.08 0.30 0.21 6 1 0.01 0.01 -0.01 -0.16 -0.03 -0.01 -0.23 -0.12 -0.05 7 1 -0.01 0.01 0.01 -0.16 0.03 -0.01 0.23 -0.12 0.05 8 1 0.00 -0.02 0.01 0.02 -0.02 0.03 0.08 0.30 -0.21 9 6 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.04 0.02 -0.13 10 1 -0.01 -0.02 0.00 0.02 0.03 -0.03 0.08 0.26 -0.04 11 1 -0.01 0.00 0.02 -0.01 -0.14 0.06 0.18 0.13 -0.32 12 6 0.00 0.00 -0.01 0.00 0.02 -0.02 0.04 0.01 0.13 13 1 0.01 -0.02 0.00 0.02 -0.03 -0.03 -0.08 0.26 0.04 14 1 0.01 0.00 -0.02 -0.01 0.14 0.06 -0.18 0.13 0.32 15 6 -0.01 0.00 0.02 0.00 0.03 0.01 0.05 0.01 -0.01 16 6 0.01 0.00 -0.02 0.00 -0.03 0.01 -0.05 0.02 0.01 17 6 0.00 0.03 0.00 0.17 0.00 -0.14 0.00 0.04 0.00 18 1 -0.07 0.06 0.05 -0.41 0.40 0.21 -0.05 -0.01 -0.06 19 1 0.07 0.06 -0.05 -0.41 -0.40 0.22 0.05 -0.01 0.06 20 1 0.00 -0.62 0.00 0.14 0.00 -0.13 0.00 -0.09 0.00 21 1 0.00 0.77 0.00 0.16 0.00 -0.11 0.00 0.05 0.00 22 8 0.02 -0.02 0.02 -0.06 -0.05 0.04 -0.02 -0.02 0.02 23 8 -0.02 -0.02 -0.02 -0.06 0.05 0.04 0.02 -0.02 -0.02 31 32 33 A A A Frequencies -- 1068.6870 1086.3448 1108.8220 Red. masses -- 4.2525 3.3645 1.4943 Frc consts -- 2.8615 2.3394 1.0825 IR Inten -- 1.8226 30.9626 2.3728 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.06 -0.06 0.04 2 6 -0.02 0.03 -0.02 0.00 0.03 0.03 -0.01 -0.07 0.02 3 6 0.02 0.03 0.02 0.00 -0.03 0.03 -0.01 0.07 0.02 4 6 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.06 0.06 0.04 5 1 0.03 -0.08 -0.03 0.01 0.01 0.00 -0.04 -0.01 0.09 6 1 0.04 0.04 0.04 -0.16 0.00 0.02 0.22 -0.05 -0.27 7 1 -0.04 0.04 -0.04 -0.17 0.00 0.02 0.22 0.05 -0.27 8 1 -0.03 -0.08 0.03 0.01 -0.01 0.00 -0.04 0.01 0.09 9 6 0.02 0.00 0.03 0.01 -0.01 -0.01 0.05 0.05 -0.04 10 1 -0.02 -0.06 -0.01 0.04 0.16 -0.11 0.07 0.35 -0.31 11 1 -0.04 -0.03 0.08 -0.02 -0.31 0.18 -0.03 -0.28 0.19 12 6 -0.02 0.00 -0.03 0.01 0.01 -0.01 0.05 -0.05 -0.04 13 1 0.02 -0.06 0.01 0.04 -0.16 -0.11 0.07 -0.35 -0.31 14 1 0.04 -0.03 -0.08 -0.02 0.31 0.18 -0.03 0.28 0.19 15 6 0.16 -0.03 -0.21 0.15 0.04 -0.15 -0.03 0.00 0.01 16 6 -0.16 -0.03 0.21 0.15 -0.04 -0.15 -0.03 0.00 0.01 17 6 0.00 0.22 0.00 -0.12 0.00 0.11 0.00 0.00 0.00 18 1 0.48 0.09 0.10 -0.02 0.38 0.12 0.06 -0.04 0.01 19 1 -0.48 0.09 -0.10 -0.02 -0.38 0.12 0.06 0.04 0.01 20 1 0.00 -0.36 0.00 -0.12 0.00 0.16 0.01 0.00 -0.02 21 1 0.00 -0.22 0.00 -0.21 0.00 0.10 0.03 0.00 -0.01 22 8 -0.14 -0.05 0.12 -0.07 0.17 0.04 0.02 -0.02 -0.01 23 8 0.14 -0.05 -0.12 -0.07 -0.17 0.04 0.02 0.02 -0.01 34 35 36 A A A Frequencies -- 1142.5836 1143.5731 1168.6061 Red. masses -- 1.1135 1.4772 2.0566 Frc consts -- 0.8565 1.1382 1.6547 IR Inten -- 1.0353 15.3175 118.5164 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.04 0.02 0.02 0.01 -0.01 2 6 0.01 0.00 0.02 0.05 -0.06 0.06 -0.01 0.01 0.02 3 6 -0.01 0.00 -0.02 0.05 0.06 0.06 -0.01 -0.01 0.02 4 6 0.00 0.00 0.00 -0.05 0.04 0.02 0.02 -0.01 -0.01 5 1 0.01 -0.02 -0.01 -0.06 0.11 0.12 -0.13 0.30 0.08 6 1 -0.05 0.00 0.09 0.13 -0.07 -0.36 0.03 0.02 -0.02 7 1 0.05 0.00 -0.09 0.13 0.07 -0.36 0.03 -0.02 -0.02 8 1 -0.01 -0.02 0.01 -0.06 -0.11 0.12 -0.13 -0.30 0.08 9 6 0.07 0.00 0.01 -0.01 0.04 -0.05 0.01 0.03 -0.01 10 1 -0.07 -0.41 0.13 -0.05 -0.22 0.13 -0.01 -0.02 0.02 11 1 0.01 0.50 -0.19 0.11 0.33 -0.29 -0.01 -0.04 0.03 12 6 -0.06 0.00 -0.01 -0.01 -0.04 -0.05 0.01 -0.03 -0.01 13 1 0.07 -0.41 -0.13 -0.05 0.22 0.13 -0.01 0.02 0.02 14 1 -0.01 0.51 0.19 0.11 -0.33 -0.29 -0.01 0.04 0.03 15 6 0.00 0.00 0.00 0.05 0.00 -0.01 0.05 0.00 -0.06 16 6 0.00 0.00 0.00 0.05 0.00 -0.01 0.05 0.00 -0.06 17 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.11 0.00 -0.09 18 1 0.00 -0.02 -0.02 -0.16 0.06 -0.02 0.44 -0.33 -0.20 19 1 0.00 -0.02 0.02 -0.16 -0.06 -0.02 0.44 0.33 -0.20 20 1 0.00 0.01 0.00 -0.01 0.00 0.03 0.03 0.00 0.05 21 1 0.00 0.00 0.00 -0.04 0.00 0.01 -0.04 0.00 -0.03 22 8 0.00 0.00 0.00 -0.02 0.03 0.01 -0.11 -0.04 0.09 23 8 0.00 0.00 0.00 -0.02 -0.03 0.01 -0.11 0.04 0.09 37 38 39 A A A Frequencies -- 1173.5671 1189.6612 1192.1804 Red. masses -- 1.3219 1.0305 1.3217 Frc consts -- 1.0727 0.8593 1.1068 IR Inten -- 55.1555 0.2399 0.7289 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 2 6 -0.02 0.03 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 3 6 -0.02 -0.03 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 4 6 0.04 -0.04 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 5 1 -0.25 0.60 0.17 -0.13 0.31 0.11 0.00 0.00 0.00 6 1 0.00 0.04 0.03 0.30 -0.01 -0.49 0.01 0.00 -0.02 7 1 0.00 -0.04 0.04 -0.30 -0.01 0.49 -0.01 0.00 0.02 8 1 -0.25 -0.60 0.17 0.13 0.31 -0.11 0.00 0.00 0.00 9 6 0.01 0.05 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 10 1 0.00 -0.01 0.02 -0.04 -0.18 0.06 0.01 0.01 0.00 11 1 -0.03 -0.06 0.07 0.00 -0.05 0.03 -0.02 -0.01 0.01 12 6 0.01 -0.05 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 0.00 0.01 0.02 0.04 -0.18 -0.06 -0.01 0.01 0.00 14 1 -0.03 0.06 0.07 0.00 -0.05 -0.03 0.02 -0.01 -0.01 15 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.05 0.06 0.04 16 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.05 0.06 -0.04 17 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.03 0.00 18 1 -0.10 0.10 0.08 0.01 0.01 0.01 0.38 -0.39 -0.22 19 1 -0.10 -0.10 0.08 -0.01 0.01 -0.01 -0.38 -0.39 0.22 20 1 -0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.38 0.00 21 1 0.02 0.00 0.01 0.00 -0.02 0.00 0.00 0.38 0.00 22 8 0.04 0.01 -0.03 0.00 0.00 0.00 -0.03 -0.05 0.03 23 8 0.04 -0.01 -0.03 0.00 0.00 0.00 0.03 -0.05 -0.03 40 41 42 A A A Frequencies -- 1201.3371 1271.8196 1282.0499 Red. masses -- 1.0820 1.1163 1.3991 Frc consts -- 0.9200 1.0638 1.3549 IR Inten -- 8.0457 15.4778 2.9049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.02 3 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.02 4 6 -0.01 -0.03 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 -0.02 0.05 0.03 0.00 0.00 0.00 0.06 -0.11 -0.04 6 1 -0.14 0.00 0.28 0.02 0.00 -0.04 -0.08 -0.01 0.20 7 1 -0.14 0.00 0.28 -0.02 0.00 0.04 -0.08 0.01 0.20 8 1 -0.02 -0.05 0.03 0.00 0.00 0.00 0.06 0.11 -0.04 9 6 0.00 0.04 0.01 0.02 -0.03 -0.06 0.00 0.12 -0.01 10 1 0.04 0.37 -0.29 0.24 0.19 0.41 -0.19 -0.29 -0.17 11 1 0.11 0.32 -0.23 -0.38 0.18 0.23 0.23 -0.24 -0.07 12 6 0.00 -0.04 0.01 -0.02 -0.03 0.06 0.00 -0.12 -0.01 13 1 0.04 -0.37 -0.29 -0.24 0.19 -0.41 -0.19 0.29 -0.17 14 1 0.11 -0.32 -0.23 0.38 0.18 -0.23 0.23 0.24 -0.08 15 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 16 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 18 1 -0.06 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 19 1 -0.06 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 20 1 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.10 0.00 0.38 21 1 0.01 0.00 0.00 0.00 -0.06 0.00 -0.39 0.00 0.03 22 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 23 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 43 44 45 A A A Frequencies -- 1284.7640 1287.6803 1301.6418 Red. masses -- 1.5358 1.1836 1.5574 Frc consts -- 1.4936 1.1563 1.5546 IR Inten -- 5.1803 36.4621 5.4391 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 0.01 -0.02 -0.01 2 6 0.01 0.03 -0.04 0.00 -0.02 0.02 0.01 0.01 -0.02 3 6 0.01 -0.03 -0.04 0.00 0.02 0.02 -0.01 0.01 0.02 4 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 5 1 -0.07 0.14 0.05 0.03 -0.06 -0.02 -0.06 0.13 0.05 6 1 0.11 0.02 -0.23 -0.05 -0.01 0.12 -0.05 0.01 0.09 7 1 0.11 -0.02 -0.23 -0.05 0.01 0.12 0.05 0.01 -0.09 8 1 -0.07 -0.14 0.05 0.03 0.06 -0.02 0.06 0.13 -0.05 9 6 -0.01 -0.12 0.06 0.02 0.04 -0.07 0.00 0.01 0.00 10 1 -0.01 0.09 -0.16 0.19 0.18 0.34 0.02 -0.03 0.09 11 1 0.07 0.03 -0.08 -0.30 0.18 0.18 -0.05 -0.02 0.05 12 6 -0.01 0.12 0.06 0.02 -0.04 -0.07 0.00 0.01 0.00 13 1 -0.01 -0.09 -0.16 0.19 -0.18 0.34 -0.02 -0.03 -0.09 14 1 0.07 -0.03 -0.08 -0.30 -0.18 0.18 0.05 -0.02 -0.05 15 6 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.06 -0.05 -0.05 16 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.06 -0.05 0.05 17 6 0.06 0.00 -0.05 0.03 0.00 -0.03 0.00 -0.14 0.00 18 1 -0.03 0.01 0.02 -0.02 0.01 0.01 -0.11 0.15 0.09 19 1 -0.03 -0.01 0.02 -0.02 -0.01 0.01 0.11 0.15 -0.09 20 1 -0.15 0.00 0.56 -0.10 0.00 0.35 0.00 0.64 0.00 21 1 -0.58 0.00 0.04 -0.36 0.00 0.02 0.00 0.61 0.00 22 8 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.05 0.04 0.03 23 8 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.05 0.04 -0.03 46 47 48 A A A Frequencies -- 1305.0180 1346.7361 1384.6533 Red. masses -- 1.3366 1.8658 4.6593 Frc consts -- 1.3411 1.9938 5.2633 IR Inten -- 0.2887 20.1893 28.2713 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 0.01 -0.03 0.00 0.07 -0.16 -0.06 2 6 -0.04 -0.02 0.07 0.03 0.05 -0.07 -0.01 0.08 0.15 3 6 0.04 -0.02 -0.07 -0.03 0.05 0.07 -0.01 -0.08 0.15 4 6 0.03 0.06 -0.02 -0.01 -0.03 0.00 0.07 0.16 -0.06 5 1 0.19 -0.41 -0.15 -0.10 0.20 0.07 -0.02 -0.06 -0.07 6 1 0.21 -0.01 -0.33 -0.02 0.03 -0.01 -0.19 0.02 -0.08 7 1 -0.21 -0.01 0.33 0.02 0.03 0.01 -0.19 -0.02 -0.08 8 1 -0.20 -0.41 0.15 0.10 0.20 -0.07 -0.02 0.06 -0.07 9 6 0.01 -0.04 0.00 -0.04 -0.11 0.13 -0.01 -0.03 -0.03 10 1 0.03 0.16 -0.13 0.09 0.42 -0.17 0.01 0.13 -0.12 11 1 0.03 0.16 -0.10 0.01 0.39 -0.19 0.09 0.22 -0.21 12 6 -0.01 -0.04 0.00 0.04 -0.11 -0.13 -0.01 0.03 -0.03 13 1 -0.03 0.16 0.13 -0.09 0.42 0.17 0.01 -0.13 -0.12 14 1 -0.03 0.16 0.10 -0.01 0.39 0.19 0.09 -0.22 -0.21 15 6 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.10 0.30 -0.02 16 6 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.10 -0.30 -0.02 17 6 0.00 -0.03 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 18 1 -0.04 0.04 0.02 0.01 0.00 0.01 0.38 0.11 -0.02 19 1 0.04 0.04 -0.02 -0.01 0.00 -0.01 0.38 -0.11 -0.02 20 1 0.00 0.16 0.00 0.00 -0.01 0.00 -0.03 0.00 0.03 21 1 0.00 0.15 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 22 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.03 -0.03 -0.01 23 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.03 0.03 -0.01 49 50 51 A A A Frequencies -- 1443.7846 1549.2640 1598.1761 Red. masses -- 3.5458 8.6806 7.9369 Frc consts -- 4.3548 12.2758 11.9440 IR Inten -- 2.2928 20.8071 6.8985 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.23 -0.07 -0.14 0.35 0.11 -0.26 0.19 0.23 2 6 -0.14 0.01 0.18 0.12 -0.13 -0.16 0.24 -0.15 -0.28 3 6 -0.14 -0.01 0.18 0.12 0.13 -0.16 -0.24 -0.15 0.28 4 6 0.07 -0.23 -0.07 -0.14 -0.35 0.11 0.26 0.19 -0.23 5 1 0.23 -0.19 -0.20 0.02 0.04 0.06 0.06 -0.32 0.00 6 1 0.27 0.06 -0.35 0.07 -0.09 -0.09 -0.03 -0.15 0.10 7 1 0.27 -0.06 -0.35 0.07 0.09 -0.09 0.03 -0.15 -0.10 8 1 0.23 0.19 -0.20 0.02 -0.04 0.06 -0.06 -0.32 0.00 9 6 0.02 -0.01 -0.04 0.00 0.02 0.02 -0.02 0.01 0.05 10 1 0.01 0.13 -0.15 0.01 -0.10 0.11 0.02 -0.10 0.16 11 1 0.03 0.08 -0.07 -0.04 -0.10 0.09 -0.04 -0.05 0.05 12 6 0.02 0.01 -0.04 0.00 -0.02 0.02 0.02 0.01 -0.05 13 1 0.01 -0.13 -0.15 0.01 0.10 0.11 -0.02 -0.10 -0.16 14 1 0.03 -0.08 -0.07 -0.04 0.10 0.09 0.04 -0.05 -0.05 15 6 0.00 -0.03 0.00 0.01 0.37 0.02 0.01 0.01 0.01 16 6 0.00 0.03 0.00 0.01 -0.37 0.02 -0.01 0.01 -0.01 17 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 18 1 -0.04 0.00 0.01 0.16 0.09 -0.22 0.00 -0.01 -0.02 19 1 -0.04 0.00 0.01 0.16 -0.09 -0.22 0.00 -0.01 0.02 20 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 22 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2651.0730 2657.0492 2673.2358 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4669 4.5559 4.5880 IR Inten -- 0.1844 25.9193 76.2895 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 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 7 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 10 1 0.43 -0.18 -0.16 0.02 -0.01 -0.01 0.43 -0.18 -0.16 11 1 0.31 0.18 0.36 0.01 0.00 0.01 0.30 0.18 0.36 12 6 0.05 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 13 1 -0.43 -0.18 0.16 0.02 0.01 -0.01 0.43 0.18 -0.16 14 1 -0.31 0.17 -0.36 0.01 0.00 0.01 0.30 -0.18 0.36 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.05 0.00 0.07 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.64 0.00 -0.17 0.05 0.00 0.01 21 1 0.00 0.00 0.00 -0.05 0.00 -0.74 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 -- 2697.1598 2732.6565 2733.9163 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4589 4.6335 4.6051 IR Inten -- 30.3663 9.0648 43.2630 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.01 6 1 0.00 0.00 0.00 -0.02 0.13 -0.01 -0.02 0.12 -0.01 7 1 0.00 0.00 0.00 0.02 0.13 0.01 -0.02 -0.12 -0.01 8 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.01 9 6 0.00 0.00 0.00 -0.01 0.03 0.03 -0.01 0.02 0.03 10 1 -0.01 0.00 0.00 0.45 -0.17 -0.13 0.45 -0.17 -0.13 11 1 -0.02 -0.01 -0.02 -0.32 -0.16 -0.33 -0.32 -0.15 -0.33 12 6 0.00 0.00 0.00 0.01 0.03 -0.03 -0.01 -0.02 0.03 13 1 -0.01 0.00 0.00 -0.45 -0.17 0.13 0.45 0.17 -0.13 14 1 -0.02 0.01 -0.02 0.32 -0.15 0.33 -0.32 0.16 -0.33 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 19 1 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 20 1 0.70 0.00 0.23 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 -0.09 0.00 -0.66 0.00 0.00 0.00 0.00 0.00 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2737.3313 2741.4580 2747.5118 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7246 4.7445 4.7794 IR Inten -- 32.0897 38.6906 176.3667 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 -0.05 0.00 0.01 -0.05 0.00 0.00 0.02 0.00 3 6 -0.01 -0.05 0.00 0.01 0.05 0.00 0.00 0.02 0.00 4 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.08 -0.07 0.09 -0.07 -0.06 0.08 0.04 0.03 -0.04 6 1 -0.10 0.62 -0.05 -0.10 0.65 -0.06 0.04 -0.23 0.02 7 1 0.10 0.62 0.05 -0.10 -0.65 -0.06 -0.04 -0.23 -0.02 8 1 0.08 -0.07 -0.09 -0.07 0.07 0.08 -0.04 0.03 0.04 9 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.09 0.03 0.03 -0.09 0.03 0.03 0.02 -0.01 -0.01 11 1 0.06 0.03 0.06 0.05 0.02 0.05 -0.01 0.00 -0.01 12 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.09 0.03 -0.03 -0.09 -0.03 0.03 -0.02 -0.01 0.01 14 1 -0.06 0.03 -0.06 0.05 -0.02 0.05 0.01 0.00 0.01 15 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 0.04 -0.03 16 6 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.04 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 -0.16 0.17 -0.05 -0.12 0.13 -0.17 -0.44 0.46 19 1 0.06 -0.16 -0.17 -0.05 0.13 0.13 0.17 -0.44 -0.46 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2752.6157 2759.1077 2770.1344 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8238 4.7988 4.8727 IR Inten -- 80.5500 75.2078 144.4782 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.03 0.03 -0.03 0.03 0.02 -0.04 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 0.01 0.00 -0.01 -0.03 0.03 0.03 0.03 -0.02 -0.04 5 1 -0.10 -0.09 0.12 -0.38 -0.34 0.46 -0.37 -0.34 0.44 6 1 -0.02 0.15 -0.01 0.03 -0.15 0.01 0.03 -0.16 0.01 7 1 -0.02 -0.15 -0.01 -0.03 -0.15 -0.01 0.03 0.16 0.01 8 1 -0.10 0.09 0.12 0.38 -0.34 -0.46 -0.37 0.34 0.44 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.01 0.01 0.01 0.00 0.00 0.03 -0.01 -0.01 11 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.03 0.01 -0.01 14 1 0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 0.01 -0.02 15 6 -0.01 -0.04 0.04 0.00 0.00 0.00 0.00 0.01 -0.01 16 6 -0.01 0.04 0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.17 0.44 -0.47 0.00 -0.01 0.01 -0.04 -0.09 0.10 19 1 0.17 -0.44 -0.47 0.00 -0.01 -0.01 -0.04 0.09 0.10 20 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 21 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.843671643.937201763.84555 X 0.99984 0.00000 -0.01797 Y 0.00000 1.00000 0.00007 Z 0.01797 -0.00007 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09119 0.05269 0.04911 Rotational constants (GHZ): 1.90004 1.09782 1.02319 1 imaginary frequencies ignored. Zero-point vibrational energy 469168.2 (Joules/Mol) 112.13389 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.60 160.72 239.50 299.01 308.60 (Kelvin) 326.34 371.89 514.84 651.11 745.10 803.12 822.75 1001.86 1108.60 1110.80 1140.19 1193.42 1235.81 1238.27 1342.86 1360.87 1378.18 1407.47 1419.96 1440.23 1450.64 1481.59 1503.70 1515.02 1537.60 1563.01 1595.35 1643.92 1645.34 1681.36 1688.50 1711.66 1715.28 1728.45 1829.86 1844.58 1848.49 1852.68 1872.77 1877.63 1937.65 1992.20 2077.28 2229.04 2299.42 3814.30 3822.90 3846.19 3880.61 3931.68 3933.49 3938.40 3944.34 3953.05 3960.40 3969.74 3985.60 Zero-point correction= 0.178697 (Hartree/Particle) Thermal correction to Energy= 0.188134 Thermal correction to Enthalpy= 0.189078 Thermal correction to Gibbs Free Energy= 0.144335 Sum of electronic and zero-point Energies= 0.173264 Sum of electronic and thermal Energies= 0.182701 Sum of electronic and thermal Enthalpies= 0.183645 Sum of electronic and thermal Free Energies= 0.138902 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.056 37.563 94.170 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.802 Vibration 1 0.602 1.956 3.643 Vibration 2 0.607 1.940 3.239 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.063 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.748 1.672 Vibration 8 0.733 1.559 1.131 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.527 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.408008D-66 -66.389332 -152.867086 Total V=0 0.638679D+16 15.805283 36.393009 Vib (Bot) 0.931630D-80 -80.030756 -184.277627 Vib (Bot) 1 0.226483D+01 0.355036 0.817500 Vib (Bot) 2 0.183288D+01 0.263133 0.605886 Vib (Bot) 3 0.121201D+01 0.083507 0.192282 Vib (Bot) 4 0.956520D+00 -0.019306 -0.044454 Vib (Bot) 5 0.924335D+00 -0.034171 -0.078681 Vib (Bot) 6 0.869565D+00 -0.060698 -0.139762 Vib (Bot) 7 0.751998D+00 -0.123783 -0.285021 Vib (Bot) 8 0.512959D+00 -0.289918 -0.667560 Vib (Bot) 9 0.378157D+00 -0.422328 -0.972447 Vib (Bot) 10 0.312296D+00 -0.505434 -1.163804 Vib (Bot) 11 0.278927D+00 -0.554509 -1.276804 Vib (Bot) 12 0.268648D+00 -0.570816 -1.314352 Vib (V=0) 0.145834D+03 2.163858 4.982468 Vib (V=0) 1 0.281937D+01 0.450151 1.036512 Vib (V=0) 2 0.239985D+01 0.380184 0.875407 Vib (V=0) 3 0.181110D+01 0.257942 0.593932 Vib (V=0) 4 0.157932D+01 0.198470 0.456994 Vib (V=0) 5 0.155090D+01 0.190584 0.438837 Vib (V=0) 6 0.150307D+01 0.176978 0.407508 Vib (V=0) 7 0.140305D+01 0.147073 0.338649 Vib (V=0) 8 0.121633D+01 0.085051 0.195837 Vib (V=0) 9 0.112690D+01 0.051885 0.119470 Vib (V=0) 10 0.108952D+01 0.037234 0.085733 Vib (V=0) 11 0.107254D+01 0.030413 0.070028 Vib (V=0) 12 0.106760D+01 0.028409 0.065415 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594081D+06 5.773845 13.294770 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024041 0.000019015 0.000016186 2 6 0.000000996 0.000040019 -0.000032708 3 6 0.000021209 -0.000010011 -0.000022743 4 6 -0.000004617 -0.000042801 -0.000010587 5 1 0.000000073 0.000000083 -0.000000075 6 1 0.000000493 0.000002658 0.000000502 7 1 0.000001534 0.000005354 0.000008380 8 1 -0.000001108 0.000000793 0.000001792 9 6 -0.000009429 -0.000004616 0.000002539 10 1 0.000002235 0.000002611 -0.000002460 11 1 0.000003844 -0.000003094 0.000003221 12 6 -0.000002735 -0.000000217 0.000008384 13 1 0.000002016 -0.000002284 -0.000001964 14 1 0.000003446 0.000001708 0.000003342 15 6 -0.000029157 -0.000014346 0.000021129 16 6 -0.000026041 0.000014032 0.000024718 17 6 0.000004710 0.000004573 0.000002196 18 1 0.000011687 -0.000000686 -0.000002285 19 1 0.000002627 -0.000003608 -0.000007641 20 1 -0.000000182 0.000000283 -0.000000196 21 1 -0.000001806 -0.000000098 0.000001159 22 8 -0.000001444 -0.000006986 -0.000008839 23 8 -0.000002393 -0.000002381 -0.000004049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042801 RMS 0.000012467 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032855 RMS 0.000005349 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10277 0.00110 0.00314 0.00405 0.00433 Eigenvalues --- 0.01076 0.01200 0.01350 0.01697 0.01960 Eigenvalues --- 0.02263 0.02326 0.02532 0.02977 0.03054 Eigenvalues --- 0.03087 0.03189 0.03376 0.03748 0.04122 Eigenvalues --- 0.04634 0.04652 0.05649 0.05776 0.06106 Eigenvalues --- 0.06637 0.06664 0.07052 0.07122 0.07697 Eigenvalues --- 0.08434 0.08553 0.08920 0.09478 0.10336 Eigenvalues --- 0.10371 0.10505 0.11633 0.14424 0.20567 Eigenvalues --- 0.23707 0.24238 0.24518 0.25061 0.25145 Eigenvalues --- 0.25168 0.26334 0.26396 0.26709 0.26794 Eigenvalues --- 0.26946 0.27615 0.28479 0.31288 0.32234 Eigenvalues --- 0.32739 0.34505 0.34930 0.37306 0.42361 Eigenvalues --- 0.48540 0.51009 0.58425 Eigenvectors required to have negative eigenvalues: R10 R6 R17 R2 R7 1 -0.59046 -0.59029 0.16537 -0.16221 0.14706 R1 D69 D67 D76 D73 1 0.14703 -0.13417 0.13414 0.10742 -0.10737 Angle between quadratic step and forces= 83.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013784 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62807 -0.00003 0.00000 -0.00010 -0.00010 2.62797 R2 2.65758 -0.00003 0.00000 -0.00001 -0.00001 2.65757 R3 2.05100 0.00000 0.00000 0.00001 0.00001 2.05101 R4 2.05899 0.00000 0.00000 0.00002 0.00002 2.05901 R5 2.84863 0.00000 0.00000 0.00001 0.00001 2.84863 R6 4.05280 -0.00003 0.00000 -0.00031 -0.00031 4.05249 R7 2.62804 0.00001 0.00000 -0.00007 -0.00007 2.62797 R8 2.05900 0.00000 0.00000 0.00001 0.00001 2.05901 R9 2.84862 0.00001 0.00000 0.00001 0.00001 2.84863 R10 4.05185 -0.00003 0.00000 0.00064 0.00064 4.05249 R11 2.05100 0.00000 0.00000 0.00001 0.00001 2.05101 R12 2.09492 0.00000 0.00000 0.00002 0.00002 2.09494 R13 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09784 R14 2.91201 -0.00001 0.00000 -0.00001 -0.00001 2.91200 R15 2.09492 0.00000 0.00000 0.00001 0.00001 2.09494 R16 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09784 R17 2.64729 0.00000 0.00000 -0.00005 -0.00005 2.64724 R18 2.02847 0.00000 0.00000 0.00001 0.00001 2.02848 R19 2.66898 0.00000 0.00000 0.00004 0.00004 2.66901 R20 2.02849 0.00000 0.00000 -0.00001 -0.00001 2.02848 R21 2.66907 0.00000 0.00000 -0.00006 -0.00006 2.66901 R22 2.07529 0.00000 0.00000 -0.00001 -0.00001 2.07528 R23 2.07409 0.00000 0.00000 0.00001 0.00001 2.07410 R24 2.74457 0.00001 0.00000 0.00001 0.00001 2.74458 R25 2.74456 0.00000 0.00000 0.00002 0.00002 2.74458 A1 2.05849 0.00001 0.00000 0.00000 0.00000 2.05849 A2 2.11453 0.00000 0.00000 0.00001 0.00001 2.11454 A3 2.09700 0.00000 0.00000 -0.00002 -0.00002 2.09698 A4 2.10638 0.00000 0.00000 -0.00002 -0.00002 2.10636 A5 2.09758 0.00001 0.00000 0.00007 0.00007 2.09765 A6 1.66894 0.00000 0.00000 0.00008 0.00008 1.66902 A7 2.00375 0.00000 0.00000 -0.00007 -0.00007 2.00368 A8 1.71098 0.00000 0.00000 -0.00007 -0.00007 1.71090 A9 1.69708 0.00000 0.00000 0.00003 0.00003 1.69711 A10 2.10628 0.00000 0.00000 0.00008 0.00008 2.10636 A11 2.09754 0.00000 0.00000 0.00011 0.00011 2.09765 A12 1.66922 0.00000 0.00000 -0.00020 -0.00020 1.66902 A13 2.00377 -0.00001 0.00000 -0.00009 -0.00009 2.00368 A14 1.71080 0.00000 0.00000 0.00011 0.00011 1.71090 A15 1.69727 0.00000 0.00000 -0.00016 -0.00016 1.69711 A16 2.05848 0.00000 0.00000 0.00001 0.00001 2.05849 A17 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A18 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A19 1.91823 0.00000 0.00000 -0.00003 -0.00003 1.91820 A20 1.88370 0.00000 0.00000 0.00006 0.00006 1.88375 A21 1.96889 0.00000 0.00000 -0.00002 -0.00002 1.96886 A22 1.84597 0.00000 0.00000 -0.00002 -0.00002 1.84595 A23 1.93021 0.00000 0.00000 -0.00005 -0.00005 1.93016 A24 1.91221 0.00000 0.00000 0.00007 0.00007 1.91228 A25 1.96886 -0.00001 0.00000 0.00000 0.00000 1.96886 A26 1.91824 0.00000 0.00000 -0.00004 -0.00004 1.91820 A27 1.88370 0.00000 0.00000 0.00005 0.00005 1.88375 A28 1.93020 0.00000 0.00000 -0.00004 -0.00004 1.93016 A29 1.91223 0.00000 0.00000 0.00005 0.00005 1.91228 A30 1.84597 0.00000 0.00000 -0.00002 -0.00002 1.84595 A31 1.88092 -0.00001 0.00000 -0.00003 -0.00003 1.88089 A32 1.53274 0.00001 0.00000 0.00015 0.00015 1.53290 A33 1.79112 0.00000 0.00000 0.00013 0.00013 1.79125 A34 2.30118 0.00000 0.00000 0.00000 0.00000 2.30118 A35 1.90600 0.00000 0.00000 -0.00002 -0.00002 1.90598 A36 1.94109 0.00000 0.00000 -0.00013 -0.00013 1.94096 A37 1.88089 0.00000 0.00000 0.00000 0.00000 1.88089 A38 1.53306 0.00000 0.00000 -0.00016 -0.00016 1.53289 A39 1.79133 0.00000 0.00000 -0.00008 -0.00008 1.79125 A40 2.30115 0.00000 0.00000 0.00003 0.00003 2.30118 A41 1.90595 0.00000 0.00000 0.00004 0.00004 1.90598 A42 1.94089 0.00000 0.00000 0.00007 0.00007 1.94096 A43 2.02281 0.00000 0.00000 0.00002 0.00002 2.02283 A44 1.88854 0.00000 0.00000 0.00001 0.00001 1.88855 A45 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A46 1.89788 0.00000 0.00000 0.00000 0.00000 1.89787 A47 1.89789 0.00000 0.00000 -0.00001 -0.00001 1.89787 A48 1.86180 0.00000 0.00000 -0.00001 -0.00001 1.86179 A49 1.87453 0.00000 0.00000 -0.00001 -0.00001 1.87452 A50 1.87453 0.00000 0.00000 0.00000 0.00000 1.87452 D1 -2.95415 0.00000 0.00000 -0.00012 -0.00012 -2.95427 D2 0.61608 0.00000 0.00000 -0.00006 -0.00006 0.61602 D3 -1.15981 0.00000 0.00000 -0.00016 -0.00016 -1.15998 D4 0.01403 0.00000 0.00000 -0.00014 -0.00014 0.01389 D5 -2.69892 0.00000 0.00000 -0.00009 -0.00009 -2.69900 D6 1.80837 0.00000 0.00000 -0.00019 -0.00019 1.80818 D7 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D8 2.96997 0.00000 0.00000 0.00000 0.00000 2.96997 D9 -2.96996 0.00000 0.00000 -0.00002 -0.00002 -2.96997 D10 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D11 -2.74969 0.00000 0.00000 0.00009 0.00009 -2.74961 D12 1.52828 0.00000 0.00000 0.00009 0.00009 1.52837 D13 -0.58681 0.00000 0.00000 -0.00002 -0.00002 -0.58683 D14 0.79663 0.00000 0.00000 0.00013 0.00013 0.79676 D15 -1.20858 0.00000 0.00000 0.00014 0.00014 -1.20844 D16 2.95951 0.00000 0.00000 0.00002 0.00002 2.95954 D17 -0.98967 0.00001 0.00000 0.00021 0.00021 -0.98945 D18 -2.99488 0.00001 0.00000 0.00022 0.00022 -2.99466 D19 1.17322 0.00000 0.00000 0.00011 0.00011 1.17332 D20 1.01698 0.00000 0.00000 -0.00010 -0.00010 1.01688 D21 -1.31376 0.00000 0.00000 -0.00015 -0.00015 -1.31391 D22 3.02759 0.00000 0.00000 -0.00006 -0.00006 3.02752 D23 -3.13470 0.00000 0.00000 -0.00011 -0.00011 -3.13482 D24 0.81774 0.00000 0.00000 -0.00017 -0.00017 0.81757 D25 -1.12410 0.00000 0.00000 -0.00008 -0.00008 -1.12418 D26 -1.10271 -0.00001 0.00000 -0.00019 -0.00019 -1.10290 D27 2.84974 -0.00001 0.00000 -0.00025 -0.00025 2.84949 D28 0.90790 0.00000 0.00000 -0.00016 -0.00016 0.90774 D29 2.95431 0.00000 0.00000 -0.00004 -0.00004 2.95427 D30 -0.01380 0.00000 0.00000 -0.00008 -0.00008 -0.01389 D31 -0.61625 0.00000 0.00000 0.00023 0.00023 -0.61602 D32 2.69882 0.00000 0.00000 0.00019 0.00019 2.69900 D33 1.16003 0.00000 0.00000 -0.00006 -0.00006 1.15998 D34 -1.80808 0.00000 0.00000 -0.00010 -0.00010 -1.80818 D35 0.58714 0.00000 0.00000 -0.00031 -0.00031 0.58683 D36 2.75000 0.00000 0.00000 -0.00039 -0.00039 2.74961 D37 -1.52796 0.00000 0.00000 -0.00041 -0.00041 -1.52837 D38 -2.95952 0.00000 0.00000 -0.00002 -0.00002 -2.95954 D39 -0.79666 0.00000 0.00000 -0.00010 -0.00010 -0.79676 D40 1.20856 0.00000 0.00000 -0.00012 -0.00012 1.20844 D41 -1.17333 0.00000 0.00000 0.00000 0.00000 -1.17332 D42 0.98953 0.00000 0.00000 -0.00008 -0.00008 0.98945 D43 2.99476 0.00000 0.00000 -0.00010 -0.00010 2.99466 D44 -1.01673 0.00000 0.00000 -0.00015 -0.00015 -1.01688 D45 1.31410 0.00000 0.00000 -0.00019 -0.00019 1.31391 D46 -3.02737 0.00000 0.00000 -0.00016 -0.00016 -3.02752 D47 3.13503 0.00000 0.00000 -0.00021 -0.00021 3.13482 D48 -0.81733 0.00000 0.00000 -0.00025 -0.00025 -0.81757 D49 1.12440 0.00000 0.00000 -0.00022 -0.00022 1.12418 D50 1.10301 0.00000 0.00000 -0.00011 -0.00011 1.10290 D51 -2.84935 0.00000 0.00000 -0.00015 -0.00015 -2.84949 D52 -0.90762 0.00000 0.00000 -0.00012 -0.00012 -0.90774 D53 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D54 -2.15644 0.00000 0.00000 0.00027 0.00027 -2.15617 D55 2.09862 0.00000 0.00000 0.00029 0.00029 2.09891 D56 2.15608 0.00000 0.00000 0.00009 0.00009 2.15617 D57 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D58 -2.02830 0.00000 0.00000 0.00020 0.00020 -2.02810 D59 -2.09900 0.00000 0.00000 0.00008 0.00008 -2.09891 D60 2.02793 0.00000 0.00000 0.00017 0.00017 2.02810 D61 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D62 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D63 -1.80692 0.00000 0.00000 0.00039 0.00039 -1.80654 D64 1.93338 0.00000 0.00000 0.00009 0.00009 1.93347 D65 1.80618 0.00000 0.00000 0.00036 0.00036 1.80654 D66 -0.00058 0.00000 0.00000 0.00058 0.00058 0.00000 D67 -2.54346 0.00000 0.00000 0.00029 0.00029 -2.54318 D68 -1.93350 0.00000 0.00000 0.00002 0.00002 -1.93347 D69 2.54293 0.00000 0.00000 0.00025 0.00025 2.54318 D70 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D71 -1.95627 0.00000 0.00000 0.00006 0.00006 -1.95621 D72 0.03608 0.00000 0.00000 0.00009 0.00009 0.03617 D73 2.71099 0.00000 0.00000 -0.00014 -0.00014 2.71085 D74 1.95625 0.00000 0.00000 -0.00003 -0.00003 1.95621 D75 -0.03616 0.00000 0.00000 -0.00001 -0.00001 -0.03617 D76 -2.71062 0.00000 0.00000 -0.00023 -0.00023 -2.71085 D77 -2.08558 0.00000 0.00000 -0.00008 -0.00008 -2.08566 D78 1.98691 0.00000 0.00000 -0.00011 -0.00011 1.98680 D79 -0.05713 0.00000 0.00000 -0.00009 -0.00009 -0.05722 D80 2.08560 0.00000 0.00000 0.00006 0.00006 2.08566 D81 -1.98688 0.00000 0.00000 0.00008 0.00008 -1.98680 D82 0.05716 0.00000 0.00000 0.00006 0.00006 0.05722 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000466 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-6.507541D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4063 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0896 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5074 -DE/DX = 0.0 ! ! R6 R(2,15) 2.1446 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3907 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0896 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5074 -DE/DX = 0.0 ! ! R10 R(3,16) 2.1441 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0853 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1086 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1101 -DE/DX = 0.0 ! ! R14 R(9,12) 1.541 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1086 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1101 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4009 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0734 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4124 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0734 -DE/DX = 0.0 ! ! R21 R(16,23) 1.4124 -DE/DX = 0.0 ! ! R22 R(17,20) 1.0982 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0976 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4524 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4524 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.9427 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.1536 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1495 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.6865 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.1825 -DE/DX = 0.0 ! ! A6 A(1,2,15) 95.6233 -DE/DX = 0.0 ! ! A7 A(6,2,9) 114.8064 -DE/DX = 0.0 ! ! A8 A(6,2,15) 98.0317 -DE/DX = 0.0 ! ! A9 A(9,2,15) 97.2352 -DE/DX = 0.0 ! ! A10 A(4,3,7) 120.6808 -DE/DX = 0.0 ! ! A11 A(4,3,12) 120.1801 -DE/DX = 0.0 ! ! A12 A(4,3,16) 95.6393 -DE/DX = 0.0 ! ! A13 A(7,3,12) 114.8075 -DE/DX = 0.0 ! ! A14 A(7,3,16) 98.0213 -DE/DX = 0.0 ! ! A15 A(12,3,16) 97.2462 -DE/DX = 0.0 ! ! A16 A(1,4,3) 117.9425 -DE/DX = 0.0 ! ! A17 A(1,4,8) 120.1483 -DE/DX = 0.0 ! ! A18 A(3,4,8) 121.1545 -DE/DX = 0.0 ! ! A19 A(2,9,10) 109.9063 -DE/DX = 0.0 ! ! A20 A(2,9,11) 107.9279 -DE/DX = 0.0 ! ! A21 A(2,9,12) 112.8089 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.766 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.5928 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.5614 -DE/DX = 0.0 ! ! A25 A(3,12,9) 112.8073 -DE/DX = 0.0 ! ! A26 A(3,12,13) 109.9071 -DE/DX = 0.0 ! ! A27 A(3,12,14) 107.9282 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.5922 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.5627 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.7661 -DE/DX = 0.0 ! ! A31 A(2,15,16) 107.7686 -DE/DX = 0.0 ! ! A32 A(2,15,18) 87.8196 -DE/DX = 0.0 ! ! A33 A(2,15,22) 102.6236 -DE/DX = 0.0 ! ! A34 A(16,15,18) 131.8477 -DE/DX = 0.0 ! ! A35 A(16,15,22) 109.2057 -DE/DX = 0.0 ! ! A36 A(18,15,22) 111.216 -DE/DX = 0.0 ! ! A37 A(3,16,15) 107.7673 -DE/DX = 0.0 ! ! A38 A(3,16,19) 87.8378 -DE/DX = 0.0 ! ! A39 A(3,16,23) 102.6356 -DE/DX = 0.0 ! ! A40 A(15,16,19) 131.8461 -DE/DX = 0.0 ! ! A41 A(15,16,23) 109.2026 -DE/DX = 0.0 ! ! A42 A(19,16,23) 111.2047 -DE/DX = 0.0 ! ! A43 A(20,17,21) 115.8985 -DE/DX = 0.0 ! ! A44 A(20,17,22) 108.2053 -DE/DX = 0.0 ! ! A45 A(20,17,23) 108.2061 -DE/DX = 0.0 ! ! A46 A(21,17,22) 108.7402 -DE/DX = 0.0 ! ! A47 A(21,17,23) 108.7409 -DE/DX = 0.0 ! ! A48 A(22,17,23) 106.6735 -DE/DX = 0.0 ! ! A49 A(15,22,17) 107.4028 -DE/DX = 0.0 ! ! A50 A(16,23,17) 107.4025 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -169.2606 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 35.299 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -66.4524 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.8039 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -154.6365 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 103.6121 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0022 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) 170.1667 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.1659 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) -0.0015 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -157.5458 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 87.5641 -DE/DX = 0.0 ! ! D13 D(1,2,9,12) -33.6217 -DE/DX = 0.0 ! ! D14 D(6,2,9,10) 45.6436 -DE/DX = 0.0 ! ! D15 D(6,2,9,11) -69.2465 -DE/DX = 0.0 ! ! D16 D(6,2,9,12) 169.5677 -DE/DX = 0.0 ! ! D17 D(15,2,9,10) -56.7038 -DE/DX = 0.0 ! ! D18 D(15,2,9,11) -171.5939 -DE/DX = 0.0 ! ! D19 D(15,2,9,12) 67.2203 -DE/DX = 0.0 ! ! D20 D(1,2,15,16) 58.2688 -DE/DX = 0.0 ! ! D21 D(1,2,15,18) -75.2726 -DE/DX = 0.0 ! ! D22 D(1,2,15,22) 173.468 -DE/DX = 0.0 ! ! D23 D(6,2,15,16) -179.6053 -DE/DX = 0.0 ! ! D24 D(6,2,15,18) 46.8533 -DE/DX = 0.0 ! ! D25 D(6,2,15,22) -64.4061 -DE/DX = 0.0 ! ! D26 D(9,2,15,16) -63.1804 -DE/DX = 0.0 ! ! D27 D(9,2,15,18) 163.2782 -DE/DX = 0.0 ! ! D28 D(9,2,15,22) 52.0188 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 169.2696 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -0.7909 -DE/DX = 0.0 ! ! D31 D(12,3,4,1) -35.3087 -DE/DX = 0.0 ! ! D32 D(12,3,4,8) 154.6308 -DE/DX = 0.0 ! ! D33 D(16,3,4,1) 66.465 -DE/DX = 0.0 ! ! D34 D(16,3,4,8) -103.5956 -DE/DX = 0.0 ! ! D35 D(4,3,12,9) 33.6406 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 157.5633 -DE/DX = 0.0 ! ! D37 D(4,3,12,14) -87.5459 -DE/DX = 0.0 ! ! D38 D(7,3,12,9) -169.568 -DE/DX = 0.0 ! ! D39 D(7,3,12,13) -45.6453 -DE/DX = 0.0 ! ! D40 D(7,3,12,14) 69.2455 -DE/DX = 0.0 ! ! D41 D(16,3,12,9) -67.2266 -DE/DX = 0.0 ! ! D42 D(16,3,12,13) 56.6961 -DE/DX = 0.0 ! ! D43 D(16,3,12,14) 171.5869 -DE/DX = 0.0 ! ! D44 D(4,3,16,15) -58.2545 -DE/DX = 0.0 ! ! D45 D(4,3,16,19) 75.2922 -DE/DX = 0.0 ! ! D46 D(4,3,16,23) -173.4553 -DE/DX = 0.0 ! ! D47 D(7,3,16,15) 179.6239 -DE/DX = 0.0 ! ! D48 D(7,3,16,19) -46.8293 -DE/DX = 0.0 ! ! D49 D(7,3,16,23) 64.4232 -DE/DX = 0.0 ! ! D50 D(12,3,16,15) 63.1977 -DE/DX = 0.0 ! ! D51 D(12,3,16,19) -163.2555 -DE/DX = 0.0 ! ! D52 D(12,3,16,23) -52.0031 -DE/DX = 0.0 ! ! D53 D(2,9,12,3) -0.0108 -DE/DX = 0.0 ! ! D54 D(2,9,12,13) -123.5551 -DE/DX = 0.0 ! ! D55 D(2,9,12,14) 120.2421 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) 123.534 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.0102 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -116.213 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) -120.2637 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 116.1921 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0107 -DE/DX = 0.0 ! ! D62 D(2,15,16,3) -0.0092 -DE/DX = 0.0 ! ! D63 D(2,15,16,19) -103.5292 -DE/DX = 0.0 ! ! D64 D(2,15,16,23) 110.7747 -DE/DX = 0.0 ! ! D65 D(18,15,16,3) 103.4866 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) -0.0334 -DE/DX = 0.0 ! ! D67 D(18,15,16,23) -145.7296 -DE/DX = 0.0 ! ! D68 D(22,15,16,3) -110.7811 -DE/DX = 0.0 ! ! D69 D(22,15,16,19) 145.6989 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) 0.0027 -DE/DX = 0.0 ! ! D71 D(2,15,22,17) -112.0859 -DE/DX = 0.0 ! ! D72 D(16,15,22,17) 2.0675 -DE/DX = 0.0 ! ! D73 D(18,15,22,17) 155.3283 -DE/DX = 0.0 ! ! D74 D(3,16,23,17) 112.0847 -DE/DX = 0.0 ! ! D75 D(15,16,23,17) -2.0718 -DE/DX = 0.0 ! ! D76 D(19,16,23,17) -155.3073 -DE/DX = 0.0 ! ! D77 D(20,17,22,15) -119.4948 -DE/DX = 0.0 ! ! D78 D(21,17,22,15) 113.8417 -DE/DX = 0.0 ! ! D79 D(23,17,22,15) -3.2735 -DE/DX = 0.0 ! ! D80 D(20,17,23,16) 119.4959 -DE/DX = 0.0 ! ! D81 D(21,17,23,16) -113.8396 -DE/DX = 0.0 ! ! 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37,0.00002879,-0.00024649,0.00014913,-0.02884125,-0.03173495,-0.005474 08,-0.08255118,-0.03341095,-0.08791986,-0.03508204,0.04001571,-0.06648 997,0.00019331,0.00042834,0.00106447,-0.02417747,0.00041693,-0.0182152 2,-0.00145834,0.00429284,0.00450924,-0.01612950,0.02555155,-0.01966534 ,0.01198667,0.00877104,0.01206225,0.17306177,-0.01680222,0.17984495||- 0.00002404,-0.00001901,-0.00001619,-0.00000100,-0.00004002,0.00003271, -0.00002121,0.00001001,0.00002274,0.00000462,0.00004280,0.00001059,-0. 00000007,-0.00000008,0.00000008,-0.00000049,-0.00000266,-0.00000050,-0 .00000153,-0.00000535,-0.00000838,0.00000111,-0.00000079,-0.00000179,0 .00000943,0.00000462,-0.00000254,-0.00000224,-0.00000261,0.00000246,-0 .00000384,0.00000309,-0.00000322,0.00000273,0.00000022,-0.00000838,-0. 00000202,0.00000228,0.00000196,-0.00000345,-0.00000171,-0.00000334,0.0 0002916,0.00001435,-0.00002113,0.00002604,-0.00001403,-0.00002472,-0.0 0000471,-0.00000457,-0.00000220,-0.00001169,0.00000069,0.00000229,-0.0 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FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 09:40:56 2018.