Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74684/Gau-7149.inp -scrdir=/home/scan-user-1/run/74684/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 7150. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 15-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4043341.cx1b/rwf -------------------------------------------- # opt=(calcfc,ts) hf/3-21g geom=connectivity -------------------------------------------- 1/5=1,10=4,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=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=4,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: O -2.00296 -0.00019 -0.35171 C -0.34536 0.6851 1.08543 C -0.34519 -0.68507 1.0854 H 0.05869 1.32527 1.83465 H 0.0592 -1.32514 1.83451 C -1.45597 1.14681 0.22173 C -1.45575 -1.14705 0.2218 O -1.86863 -2.24014 -0.01253 O -1.86902 2.2398 -0.01269 C 0.81711 -0.69719 -1.43417 C 1.25361 -1.36001 -0.31656 C 2.37778 -0.78072 0.5225 C 2.37797 0.77945 0.52372 C 1.25438 1.36037 -0.31501 C 0.81758 0.69902 -1.43343 H 0.27235 -1.22454 -2.19229 H 1.09251 -2.41909 -0.23966 H 2.34098 -1.17045 1.53086 H 2.3408 1.16766 1.53265 H 1.09397 2.41947 -0.23698 H 0.27331 1.22767 -2.19101 H 3.30826 1.12887 0.08822 H 3.30776 -1.12971 0.08601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3941 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.3941 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.3702 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0651 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4808 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.7823 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.2308 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.7744 calculate D2E/DX2 analytically ! ! R9 R(2,19) 2.7656 calculate D2E/DX2 analytically ! ! R10 R(2,20) 2.6131 calculate D2E/DX2 analytically ! ! R11 R(3,5) 1.0651 calculate D2E/DX2 analytically ! ! R12 R(3,7) 1.4807 calculate D2E/DX2 analytically ! ! R13 R(3,10) 2.7748 calculate D2E/DX2 analytically ! ! R14 R(3,11) 2.231 calculate D2E/DX2 analytically ! ! R15 R(3,12) 2.7822 calculate D2E/DX2 analytically ! ! R16 R(3,17) 2.6133 calculate D2E/DX2 analytically ! ! R17 R(3,18) 2.7658 calculate D2E/DX2 analytically ! ! R18 R(4,13) 2.7195 calculate D2E/DX2 analytically ! ! R19 R(4,14) 2.4601 calculate D2E/DX2 analytically ! ! R20 R(5,11) 2.4607 calculate D2E/DX2 analytically ! ! R21 R(5,12) 2.7191 calculate D2E/DX2 analytically ! ! R22 R(6,9) 1.1917 calculate D2E/DX2 analytically ! ! R23 R(6,14) 2.7712 calculate D2E/DX2 analytically ! ! R24 R(6,15) 2.8476 calculate D2E/DX2 analytically ! ! R25 R(6,20) 2.8866 calculate D2E/DX2 analytically ! ! R26 R(7,8) 1.1917 calculate D2E/DX2 analytically ! ! R27 R(7,10) 2.8479 calculate D2E/DX2 analytically ! ! R28 R(7,11) 2.7705 calculate D2E/DX2 analytically ! ! R29 R(7,17) 2.8852 calculate D2E/DX2 analytically ! ! R30 R(10,11) 1.3707 calculate D2E/DX2 analytically ! ! R31 R(10,15) 1.3962 calculate D2E/DX2 analytically ! ! R32 R(10,16) 1.0722 calculate D2E/DX2 analytically ! ! R33 R(11,12) 1.5177 calculate D2E/DX2 analytically ! ! R34 R(11,17) 1.074 calculate D2E/DX2 analytically ! ! R35 R(12,13) 1.5602 calculate D2E/DX2 analytically ! ! R36 R(12,18) 1.0817 calculate D2E/DX2 analytically ! ! R37 R(12,23) 1.085 calculate D2E/DX2 analytically ! ! R38 R(13,14) 1.5177 calculate D2E/DX2 analytically ! ! R39 R(13,19) 1.0817 calculate D2E/DX2 analytically ! ! R40 R(13,22) 1.085 calculate D2E/DX2 analytically ! ! R41 R(14,15) 1.3708 calculate D2E/DX2 analytically ! ! R42 R(14,20) 1.074 calculate D2E/DX2 analytically ! ! R43 R(15,21) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(6,1,7) 110.7076 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 126.943 calculate D2E/DX2 analytically ! ! A3 A(3,2,6) 108.1732 calculate D2E/DX2 analytically ! ! A4 A(3,2,13) 91.9361 calculate D2E/DX2 analytically ! ! A5 A(3,2,14) 107.6139 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 90.2834 calculate D2E/DX2 analytically ! ! A7 A(3,2,19) 100.0422 calculate D2E/DX2 analytically ! ! A8 A(3,2,20) 131.5775 calculate D2E/DX2 analytically ! ! A9 A(4,2,6) 120.4923 calculate D2E/DX2 analytically ! ! A10 A(4,2,15) 118.4646 calculate D2E/DX2 analytically ! ! A11 A(4,2,19) 54.0488 calculate D2E/DX2 analytically ! ! A12 A(4,2,20) 75.4103 calculate D2E/DX2 analytically ! ! A13 A(6,2,13) 127.2875 calculate D2E/DX2 analytically ! ! A14 A(6,2,19) 140.2118 calculate D2E/DX2 analytically ! ! A15 A(13,2,15) 53.5759 calculate D2E/DX2 analytically ! ! A16 A(13,2,20) 48.4084 calculate D2E/DX2 analytically ! ! A17 A(14,2,19) 49.6215 calculate D2E/DX2 analytically ! ! A18 A(15,2,19) 74.859 calculate D2E/DX2 analytically ! ! A19 A(15,2,20) 46.0793 calculate D2E/DX2 analytically ! ! A20 A(19,2,20) 55.3217 calculate D2E/DX2 analytically ! ! A21 A(2,3,5) 126.9409 calculate D2E/DX2 analytically ! ! A22 A(2,3,7) 108.1747 calculate D2E/DX2 analytically ! ! A23 A(2,3,10) 90.2545 calculate D2E/DX2 analytically ! ! A24 A(2,3,11) 107.6161 calculate D2E/DX2 analytically ! ! A25 A(2,3,12) 91.9776 calculate D2E/DX2 analytically ! ! A26 A(2,3,17) 131.5755 calculate D2E/DX2 analytically ! ! A27 A(2,3,18) 100.1144 calculate D2E/DX2 analytically ! ! A28 A(5,3,7) 120.4956 calculate D2E/DX2 analytically ! ! A29 A(5,3,10) 118.4889 calculate D2E/DX2 analytically ! ! A30 A(5,3,17) 75.4627 calculate D2E/DX2 analytically ! ! A31 A(5,3,18) 54.0202 calculate D2E/DX2 analytically ! ! A32 A(7,3,12) 127.2516 calculate D2E/DX2 analytically ! ! A33 A(7,3,18) 140.1386 calculate D2E/DX2 analytically ! ! A34 A(10,3,12) 53.5707 calculate D2E/DX2 analytically ! ! A35 A(10,3,17) 46.0729 calculate D2E/DX2 analytically ! ! A36 A(10,3,18) 74.8502 calculate D2E/DX2 analytically ! ! A37 A(11,3,18) 49.6169 calculate D2E/DX2 analytically ! ! A38 A(12,3,17) 48.4079 calculate D2E/DX2 analytically ! ! A39 A(17,3,18) 55.3136 calculate D2E/DX2 analytically ! ! A40 A(1,6,2) 106.1201 calculate D2E/DX2 analytically ! ! A41 A(1,6,9) 122.5258 calculate D2E/DX2 analytically ! ! A42 A(1,6,14) 111.5593 calculate D2E/DX2 analytically ! ! A43 A(1,6,15) 86.8358 calculate D2E/DX2 analytically ! ! A44 A(1,6,20) 130.0879 calculate D2E/DX2 analytically ! ! A45 A(2,6,9) 131.3513 calculate D2E/DX2 analytically ! ! A46 A(9,6,14) 103.3093 calculate D2E/DX2 analytically ! ! A47 A(9,6,15) 107.8551 calculate D2E/DX2 analytically ! ! A48 A(9,6,20) 82.5624 calculate D2E/DX2 analytically ! ! A49 A(15,6,20) 43.2539 calculate D2E/DX2 analytically ! ! A50 A(1,7,3) 106.1199 calculate D2E/DX2 analytically ! ! A51 A(1,7,8) 122.525 calculate D2E/DX2 analytically ! ! A52 A(1,7,10) 86.7963 calculate D2E/DX2 analytically ! ! A53 A(1,7,11) 111.5394 calculate D2E/DX2 analytically ! ! A54 A(1,7,17) 130.0572 calculate D2E/DX2 analytically ! ! A55 A(3,7,8) 131.3523 calculate D2E/DX2 analytically ! ! A56 A(8,7,10) 107.8819 calculate D2E/DX2 analytically ! ! A57 A(8,7,11) 103.3025 calculate D2E/DX2 analytically ! ! A58 A(8,7,17) 82.5392 calculate D2E/DX2 analytically ! ! A59 A(10,7,17) 43.2621 calculate D2E/DX2 analytically ! ! A60 A(3,10,15) 89.7302 calculate D2E/DX2 analytically ! ! A61 A(3,10,16) 115.5541 calculate D2E/DX2 analytically ! ! A62 A(7,10,15) 99.0864 calculate D2E/DX2 analytically ! ! A63 A(7,10,16) 85.8687 calculate D2E/DX2 analytically ! ! A64 A(11,10,15) 118.8822 calculate D2E/DX2 analytically ! ! A65 A(11,10,16) 120.0304 calculate D2E/DX2 analytically ! ! A66 A(15,10,16) 119.4979 calculate D2E/DX2 analytically ! ! A67 A(5,11,7) 49.7865 calculate D2E/DX2 analytically ! ! A68 A(5,11,10) 123.458 calculate D2E/DX2 analytically ! ! A69 A(5,11,17) 83.0255 calculate D2E/DX2 analytically ! ! A70 A(7,11,12) 125.9866 calculate D2E/DX2 analytically ! ! A71 A(10,11,12) 120.1373 calculate D2E/DX2 analytically ! ! A72 A(10,11,17) 119.1723 calculate D2E/DX2 analytically ! ! A73 A(12,11,17) 116.6092 calculate D2E/DX2 analytically ! ! A74 A(3,12,13) 88.0274 calculate D2E/DX2 analytically ! ! A75 A(3,12,23) 158.6464 calculate D2E/DX2 analytically ! ! A76 A(5,12,13) 101.5337 calculate D2E/DX2 analytically ! ! A77 A(5,12,18) 56.5674 calculate D2E/DX2 analytically ! ! A78 A(5,12,23) 149.3839 calculate D2E/DX2 analytically ! ! A79 A(11,12,13) 112.4706 calculate D2E/DX2 analytically ! ! A80 A(11,12,18) 110.6499 calculate D2E/DX2 analytically ! ! A81 A(11,12,23) 106.8406 calculate D2E/DX2 analytically ! ! A82 A(13,12,18) 111.0745 calculate D2E/DX2 analytically ! ! A83 A(13,12,23) 108.7756 calculate D2E/DX2 analytically ! ! A84 A(18,12,23) 106.7564 calculate D2E/DX2 analytically ! ! A85 A(2,13,12) 88.0589 calculate D2E/DX2 analytically ! ! A86 A(2,13,22) 158.6255 calculate D2E/DX2 analytically ! ! A87 A(4,13,12) 101.5943 calculate D2E/DX2 analytically ! ! A88 A(4,13,19) 56.5661 calculate D2E/DX2 analytically ! ! A89 A(4,13,22) 149.3274 calculate D2E/DX2 analytically ! ! A90 A(12,13,14) 112.4729 calculate D2E/DX2 analytically ! ! A91 A(12,13,19) 111.0768 calculate D2E/DX2 analytically ! ! A92 A(12,13,22) 108.7746 calculate D2E/DX2 analytically ! ! A93 A(14,13,19) 110.6495 calculate D2E/DX2 analytically ! ! A94 A(14,13,22) 106.8388 calculate D2E/DX2 analytically ! ! A95 A(19,13,22) 106.7546 calculate D2E/DX2 analytically ! ! A96 A(4,14,6) 49.7813 calculate D2E/DX2 analytically ! ! A97 A(4,14,15) 123.4486 calculate D2E/DX2 analytically ! ! A98 A(4,14,20) 82.992 calculate D2E/DX2 analytically ! ! A99 A(6,14,13) 125.9823 calculate D2E/DX2 analytically ! ! A100 A(13,14,15) 120.1413 calculate D2E/DX2 analytically ! ! A101 A(13,14,20) 116.6072 calculate D2E/DX2 analytically ! ! A102 A(15,14,20) 119.1725 calculate D2E/DX2 analytically ! ! A103 A(2,15,10) 89.732 calculate D2E/DX2 analytically ! ! A104 A(2,15,21) 115.5426 calculate D2E/DX2 analytically ! ! A105 A(6,15,10) 99.0495 calculate D2E/DX2 analytically ! ! A106 A(6,15,21) 85.8636 calculate D2E/DX2 analytically ! ! A107 A(10,15,14) 118.8814 calculate D2E/DX2 analytically ! ! A108 A(10,15,21) 119.5047 calculate D2E/DX2 analytically ! ! A109 A(14,15,21) 120.0244 calculate D2E/DX2 analytically ! ! D1 D(7,1,6,2) 8.3819 calculate D2E/DX2 analytically ! ! D2 D(7,1,6,9) -172.1642 calculate D2E/DX2 analytically ! ! D3 D(7,1,6,14) 64.7748 calculate D2E/DX2 analytically ! ! D4 D(7,1,6,15) 78.6306 calculate D2E/DX2 analytically ! ! D5 D(7,1,6,20) 78.1969 calculate D2E/DX2 analytically ! ! D6 D(6,1,7,3) -8.385 calculate D2E/DX2 analytically ! ! D7 D(6,1,7,8) 172.1612 calculate D2E/DX2 analytically ! ! D8 D(6,1,7,10) -78.6276 calculate D2E/DX2 analytically ! ! D9 D(6,1,7,11) -64.8087 calculate D2E/DX2 analytically ! ! D10 D(6,1,7,17) -78.2685 calculate D2E/DX2 analytically ! ! D11 D(4,2,3,5) -0.0133 calculate D2E/DX2 analytically ! ! D12 D(4,2,3,7) 156.2106 calculate D2E/DX2 analytically ! ! D13 D(4,2,3,10) -126.893 calculate D2E/DX2 analytically ! ! D14 D(4,2,3,11) -102.9053 calculate D2E/DX2 analytically ! ! D15 D(4,2,3,12) -73.3369 calculate D2E/DX2 analytically ! ! D16 D(4,2,3,17) -104.3259 calculate D2E/DX2 analytically ! ! D17 D(4,2,3,18) -52.2409 calculate D2E/DX2 analytically ! ! D18 D(6,2,3,5) -156.2294 calculate D2E/DX2 analytically ! ! D19 D(6,2,3,7) -0.0054 calculate D2E/DX2 analytically ! ! D20 D(6,2,3,10) 76.891 calculate D2E/DX2 analytically ! ! D21 D(6,2,3,11) 100.8786 calculate D2E/DX2 analytically ! ! D22 D(6,2,3,12) 130.447 calculate D2E/DX2 analytically ! ! D23 D(6,2,3,17) 99.458 calculate D2E/DX2 analytically ! ! D24 D(6,2,3,18) 151.5431 calculate D2E/DX2 analytically ! ! D25 D(13,2,3,5) 73.2983 calculate D2E/DX2 analytically ! ! D26 D(13,2,3,7) -130.4778 calculate D2E/DX2 analytically ! ! D27 D(13,2,3,10) -53.5814 calculate D2E/DX2 analytically ! ! D28 D(13,2,3,11) -29.5937 calculate D2E/DX2 analytically ! ! D29 D(13,2,3,12) -0.0254 calculate D2E/DX2 analytically ! ! D30 D(13,2,3,17) -31.0144 calculate D2E/DX2 analytically ! ! D31 D(13,2,3,18) 21.0707 calculate D2E/DX2 analytically ! ! D32 D(14,2,3,5) 102.8421 calculate D2E/DX2 analytically ! ! D33 D(14,2,3,7) -100.9339 calculate D2E/DX2 analytically ! ! D34 D(14,2,3,10) -24.0375 calculate D2E/DX2 analytically ! ! D35 D(14,2,3,11) -0.0499 calculate D2E/DX2 analytically ! ! D36 D(14,2,3,12) 29.5185 calculate D2E/DX2 analytically ! ! D37 D(14,2,3,17) -1.4705 calculate D2E/DX2 analytically ! ! D38 D(14,2,3,18) 50.6145 calculate D2E/DX2 analytically ! ! D39 D(15,2,3,5) 126.8614 calculate D2E/DX2 analytically ! ! D40 D(15,2,3,7) -76.9146 calculate D2E/DX2 analytically ! ! D41 D(15,2,3,10) -0.0182 calculate D2E/DX2 analytically ! ! D42 D(15,2,3,11) 23.9694 calculate D2E/DX2 analytically ! ! D43 D(15,2,3,12) 53.5378 calculate D2E/DX2 analytically ! ! D44 D(15,2,3,17) 22.5488 calculate D2E/DX2 analytically ! ! D45 D(15,2,3,18) 74.6339 calculate D2E/DX2 analytically ! ! D46 D(19,2,3,5) 52.1919 calculate D2E/DX2 analytically ! ! D47 D(19,2,3,7) -151.5841 calculate D2E/DX2 analytically ! ! D48 D(19,2,3,10) -74.6878 calculate D2E/DX2 analytically ! ! D49 D(19,2,3,11) -50.7001 calculate D2E/DX2 analytically ! ! D50 D(19,2,3,12) -21.1317 calculate D2E/DX2 analytically ! ! D51 D(19,2,3,17) -52.1207 calculate D2E/DX2 analytically ! ! D52 D(19,2,3,18) -0.0357 calculate D2E/DX2 analytically ! ! D53 D(20,2,3,5) 104.2162 calculate D2E/DX2 analytically ! ! D54 D(20,2,3,7) -99.5598 calculate D2E/DX2 analytically ! ! D55 D(20,2,3,10) -22.6634 calculate D2E/DX2 analytically ! ! D56 D(20,2,3,11) 1.3242 calculate D2E/DX2 analytically ! ! D57 D(20,2,3,12) 30.8926 calculate D2E/DX2 analytically ! ! D58 D(20,2,3,17) -0.0964 calculate D2E/DX2 analytically ! ! D59 D(20,2,3,18) 51.9887 calculate D2E/DX2 analytically ! ! D60 D(3,2,6,1) -5.0003 calculate D2E/DX2 analytically ! ! D61 D(3,2,6,9) 175.613 calculate D2E/DX2 analytically ! ! D62 D(4,2,6,1) -163.0344 calculate D2E/DX2 analytically ! ! D63 D(4,2,6,9) 17.5789 calculate D2E/DX2 analytically ! ! D64 D(13,2,6,1) 102.1363 calculate D2E/DX2 analytically ! ! D65 D(13,2,6,9) -77.2504 calculate D2E/DX2 analytically ! ! D66 D(19,2,6,1) 127.9172 calculate D2E/DX2 analytically ! ! D67 D(19,2,6,9) -51.4695 calculate D2E/DX2 analytically ! ! D68 D(3,2,13,12) 0.0452 calculate D2E/DX2 analytically ! ! D69 D(3,2,13,22) 142.8879 calculate D2E/DX2 analytically ! ! D70 D(6,2,13,12) -114.6619 calculate D2E/DX2 analytically ! ! D71 D(6,2,13,22) 28.1808 calculate D2E/DX2 analytically ! ! D72 D(15,2,13,12) -88.8779 calculate D2E/DX2 analytically ! ! D73 D(15,2,13,22) 53.9648 calculate D2E/DX2 analytically ! ! D74 D(20,2,13,12) -149.0293 calculate D2E/DX2 analytically ! ! D75 D(20,2,13,22) -6.1866 calculate D2E/DX2 analytically ! ! D76 D(3,2,15,10) 0.0362 calculate D2E/DX2 analytically ! ! D77 D(3,2,15,21) 122.9662 calculate D2E/DX2 analytically ! ! D78 D(4,2,15,10) 133.3787 calculate D2E/DX2 analytically ! ! D79 D(4,2,15,21) -103.6914 calculate D2E/DX2 analytically ! ! D80 D(13,2,15,10) 92.2333 calculate D2E/DX2 analytically ! ! D81 D(13,2,15,21) -144.8367 calculate D2E/DX2 analytically ! ! D82 D(19,2,15,10) 100.3656 calculate D2E/DX2 analytically ! ! D83 D(19,2,15,21) -136.7044 calculate D2E/DX2 analytically ! ! D84 D(20,2,15,10) 156.4667 calculate D2E/DX2 analytically ! ! D85 D(20,2,15,21) -80.6033 calculate D2E/DX2 analytically ! ! D86 D(2,3,7,1) 5.0092 calculate D2E/DX2 analytically ! ! D87 D(2,3,7,8) -175.6043 calculate D2E/DX2 analytically ! ! D88 D(5,3,7,1) 163.0491 calculate D2E/DX2 analytically ! ! D89 D(5,3,7,8) -17.5644 calculate D2E/DX2 analytically ! ! D90 D(12,3,7,1) -102.1654 calculate D2E/DX2 analytically ! ! D91 D(12,3,7,8) 77.2211 calculate D2E/DX2 analytically ! ! D92 D(18,3,7,1) -127.9563 calculate D2E/DX2 analytically ! ! D93 D(18,3,7,8) 51.4301 calculate D2E/DX2 analytically ! ! D94 D(2,3,10,15) 0.0362 calculate D2E/DX2 analytically ! ! D95 D(2,3,10,16) -122.8885 calculate D2E/DX2 analytically ! ! D96 D(5,3,10,15) -133.2945 calculate D2E/DX2 analytically ! ! D97 D(5,3,10,16) 103.7808 calculate D2E/DX2 analytically ! ! D98 D(12,3,10,15) -92.234 calculate D2E/DX2 analytically ! ! D99 D(12,3,10,16) 144.8413 calculate D2E/DX2 analytically ! ! D100 D(17,3,10,15) -156.4726 calculate D2E/DX2 analytically ! ! D101 D(17,3,10,16) 80.6027 calculate D2E/DX2 analytically ! ! D102 D(18,3,10,15) -100.3765 calculate D2E/DX2 analytically ! ! D103 D(18,3,10,16) 136.6989 calculate D2E/DX2 analytically ! ! D104 D(2,3,12,13) 0.0452 calculate D2E/DX2 analytically ! ! D105 D(2,3,12,23) -142.7394 calculate D2E/DX2 analytically ! ! D106 D(7,3,12,13) 114.7758 calculate D2E/DX2 analytically ! ! D107 D(7,3,12,23) -28.0088 calculate D2E/DX2 analytically ! ! D108 D(10,3,12,13) 88.9015 calculate D2E/DX2 analytically ! ! D109 D(10,3,12,23) -53.8832 calculate D2E/DX2 analytically ! ! D110 D(17,3,12,13) 149.0474 calculate D2E/DX2 analytically ! ! D111 D(17,3,12,23) 6.2627 calculate D2E/DX2 analytically ! ! D112 D(2,4,13,14) 55.788 calculate D2E/DX2 analytically ! ! D113 D(3,5,11,12) 115.4413 calculate D2E/DX2 analytically ! ! D114 D(1,6,14,4) -123.7217 calculate D2E/DX2 analytically ! ! D115 D(1,6,14,13) -89.0073 calculate D2E/DX2 analytically ! ! D116 D(9,6,14,4) 102.8418 calculate D2E/DX2 analytically ! ! D117 D(9,6,14,13) 137.5563 calculate D2E/DX2 analytically ! ! D118 D(1,6,15,10) -34.3179 calculate D2E/DX2 analytically ! ! D119 D(1,6,15,21) 84.9233 calculate D2E/DX2 analytically ! ! D120 D(9,6,15,10) -157.5438 calculate D2E/DX2 analytically ! ! D121 D(9,6,15,21) -38.3026 calculate D2E/DX2 analytically ! ! D122 D(20,6,15,10) 145.1979 calculate D2E/DX2 analytically ! ! D123 D(20,6,15,21) -95.561 calculate D2E/DX2 analytically ! ! D124 D(14,6,20,2) -54.3225 calculate D2E/DX2 analytically ! ! D125 D(1,7,10,15) 34.4037 calculate D2E/DX2 analytically ! ! D126 D(1,7,10,16) -84.8315 calculate D2E/DX2 analytically ! ! D127 D(8,7,10,15) 157.6189 calculate D2E/DX2 analytically ! ! D128 D(8,7,10,16) 38.3837 calculate D2E/DX2 analytically ! ! D129 D(17,7,10,15) -145.1952 calculate D2E/DX2 analytically ! ! D130 D(17,7,10,16) 95.5696 calculate D2E/DX2 analytically ! ! D131 D(1,7,11,5) 123.7341 calculate D2E/DX2 analytically ! ! D132 D(1,7,11,12) 89.1204 calculate D2E/DX2 analytically ! ! D133 D(8,7,11,5) -102.8495 calculate D2E/DX2 analytically ! ! D134 D(8,7,11,12) -137.4633 calculate D2E/DX2 analytically ! ! D135 D(11,7,17,3) 54.279 calculate D2E/DX2 analytically ! ! D136 D(15,10,11,5) 67.3971 calculate D2E/DX2 analytically ! ! D137 D(15,10,11,12) -34.4107 calculate D2E/DX2 analytically ! ! D138 D(15,10,11,17) 169.0638 calculate D2E/DX2 analytically ! ! D139 D(16,10,11,5) -98.1614 calculate D2E/DX2 analytically ! ! D140 D(16,10,11,12) 160.0308 calculate D2E/DX2 analytically ! ! D141 D(16,10,11,17) 3.5052 calculate D2E/DX2 analytically ! ! D142 D(3,10,15,2) -0.0179 calculate D2E/DX2 analytically ! ! D143 D(3,10,15,6) -29.1865 calculate D2E/DX2 analytically ! ! D144 D(3,10,15,14) 46.0939 calculate D2E/DX2 analytically ! ! D145 D(3,10,15,21) -119.542 calculate D2E/DX2 analytically ! ! D146 D(7,10,15,2) 29.1355 calculate D2E/DX2 analytically ! ! D147 D(7,10,15,6) -0.0331 calculate D2E/DX2 analytically ! ! D148 D(7,10,15,14) 75.2473 calculate D2E/DX2 analytically ! ! D149 D(7,10,15,21) -90.3886 calculate D2E/DX2 analytically ! ! D150 D(11,10,15,2) -46.12 calculate D2E/DX2 analytically ! ! D151 D(11,10,15,6) -75.2887 calculate D2E/DX2 analytically ! ! D152 D(11,10,15,14) -0.0082 calculate D2E/DX2 analytically ! ! D153 D(11,10,15,21) -165.6442 calculate D2E/DX2 analytically ! ! D154 D(16,10,15,2) 119.5167 calculate D2E/DX2 analytically ! ! D155 D(16,10,15,6) 90.3481 calculate D2E/DX2 analytically ! ! D156 D(16,10,15,14) 165.6285 calculate D2E/DX2 analytically ! ! D157 D(16,10,15,21) -0.0074 calculate D2E/DX2 analytically ! ! D158 D(7,11,12,13) -66.2213 calculate D2E/DX2 analytically ! ! D159 D(7,11,12,18) 58.6489 calculate D2E/DX2 analytically ! ! D160 D(7,11,12,23) 174.4965 calculate D2E/DX2 analytically ! ! D161 D(10,11,12,13) 32.3974 calculate D2E/DX2 analytically ! ! D162 D(10,11,12,18) 157.2677 calculate D2E/DX2 analytically ! ! D163 D(10,11,12,23) -86.8847 calculate D2E/DX2 analytically ! ! D164 D(17,11,12,13) -170.496 calculate D2E/DX2 analytically ! ! D165 D(17,11,12,18) -45.6257 calculate D2E/DX2 analytically ! ! D166 D(17,11,12,23) 70.2218 calculate D2E/DX2 analytically ! ! D167 D(3,12,13,2) -0.0223 calculate D2E/DX2 analytically ! ! D168 D(3,12,13,4) 17.7897 calculate D2E/DX2 analytically ! ! D169 D(3,12,13,14) -48.4315 calculate D2E/DX2 analytically ! ! D170 D(3,12,13,19) 76.2086 calculate D2E/DX2 analytically ! ! D171 D(3,12,13,22) -166.5775 calculate D2E/DX2 analytically ! ! D172 D(5,12,13,2) -17.8568 calculate D2E/DX2 analytically ! ! D173 D(5,12,13,4) -0.0449 calculate D2E/DX2 analytically ! ! D174 D(5,12,13,14) -66.266 calculate D2E/DX2 analytically ! ! D175 D(5,12,13,19) 58.374 calculate D2E/DX2 analytically ! ! D176 D(5,12,13,22) 175.588 calculate D2E/DX2 analytically ! ! D177 D(11,12,13,2) 48.3798 calculate D2E/DX2 analytically ! ! D178 D(11,12,13,4) 66.1918 calculate D2E/DX2 analytically ! ! D179 D(11,12,13,14) -0.0294 calculate D2E/DX2 analytically ! ! D180 D(11,12,13,19) 124.6107 calculate D2E/DX2 analytically ! ! D181 D(11,12,13,22) -118.1754 calculate D2E/DX2 analytically ! ! D182 D(18,12,13,2) -76.2572 calculate D2E/DX2 analytically ! ! D183 D(18,12,13,4) -58.4453 calculate D2E/DX2 analytically ! ! D184 D(18,12,13,14) -124.6664 calculate D2E/DX2 analytically ! ! D185 D(18,12,13,19) -0.0264 calculate D2E/DX2 analytically ! ! D186 D(18,12,13,22) 117.1876 calculate D2E/DX2 analytically ! ! D187 D(23,12,13,2) 166.5273 calculate D2E/DX2 analytically ! ! D188 D(23,12,13,4) -175.6607 calculate D2E/DX2 analytically ! ! D189 D(23,12,13,14) 118.1181 calculate D2E/DX2 analytically ! ! D190 D(23,12,13,19) -117.2419 calculate D2E/DX2 analytically ! ! D191 D(23,12,13,22) -0.0279 calculate D2E/DX2 analytically ! ! D192 D(12,13,14,6) 66.2117 calculate D2E/DX2 analytically ! ! D193 D(12,13,14,15) -32.3529 calculate D2E/DX2 analytically ! ! D194 D(12,13,14,20) 170.5346 calculate D2E/DX2 analytically ! ! D195 D(19,13,14,6) -58.6631 calculate D2E/DX2 analytically ! ! D196 D(19,13,14,15) -157.2276 calculate D2E/DX2 analytically ! ! D197 D(19,13,14,20) 45.6598 calculate D2E/DX2 analytically ! ! D198 D(22,13,14,6) -174.5073 calculate D2E/DX2 analytically ! ! D199 D(22,13,14,15) 86.9282 calculate D2E/DX2 analytically ! ! D200 D(22,13,14,20) -70.1844 calculate D2E/DX2 analytically ! ! D201 D(4,14,15,10) -67.449 calculate D2E/DX2 analytically ! ! D202 D(4,14,15,21) 98.1106 calculate D2E/DX2 analytically ! ! D203 D(13,14,15,10) 34.4063 calculate D2E/DX2 analytically ! ! D204 D(13,14,15,21) -160.0341 calculate D2E/DX2 analytically ! ! D205 D(20,14,15,10) -169.0626 calculate D2E/DX2 analytically ! ! D206 D(20,14,15,21) -3.5029 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 8 0 -2.002961 -0.000194 -0.351705 2 6 0 -0.345359 0.685098 1.085430 3 6 0 -0.345189 -0.685066 1.085398 4 1 0 0.058689 1.325267 1.834650 5 1 0 0.059202 -1.325137 1.834513 6 6 0 -1.455972 1.146813 0.221729 7 6 0 -1.455750 -1.147048 0.221795 8 8 0 -1.868629 -2.240143 -0.012528 9 8 0 -1.869015 2.239802 -0.012687 10 6 0 0.817109 -0.697186 -1.434171 11 6 0 1.253610 -1.360008 -0.316560 12 6 0 2.377784 -0.780724 0.522502 13 6 0 2.377973 0.779446 0.523716 14 6 0 1.254384 1.360365 -0.315009 15 6 0 0.817580 0.699023 -1.433429 16 1 0 0.272352 -1.224539 -2.192285 17 1 0 1.092506 -2.419092 -0.239659 18 1 0 2.340983 -1.170454 1.530856 19 1 0 2.340802 1.167659 1.532647 20 1 0 1.093973 2.419471 -0.236979 21 1 0 0.273305 1.227668 -2.191014 22 1 0 3.308256 1.128868 0.088217 23 1 0 3.307763 -1.129711 0.086010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.298397 0.000000 3 C 2.298374 1.370164 0.000000 4 H 3.284417 1.065083 2.183102 0.000000 5 H 3.284439 2.183080 1.065080 2.650404 0.000000 6 C 1.394148 1.480750 2.309880 2.219810 3.317734 7 C 1.394136 2.309890 1.480737 3.317705 2.219832 8 O 2.269462 3.476046 2.438150 4.454073 2.822291 9 O 2.269462 2.438133 3.476016 2.822246 4.454095 10 C 3.100052 3.100069 2.774763 3.917998 3.413655 11 C 3.529247 2.950379 2.230962 3.642285 2.460679 12 C 4.534798 3.143411 2.782191 3.396341 2.719114 13 C 4.535062 2.782258 3.142593 2.719475 3.394725 14 C 3.530264 2.230783 2.950180 2.460072 3.641542 15 C 3.100723 2.774396 3.100359 3.412981 3.918138 16 H 3.172350 3.843396 3.378697 4.771097 4.033690 17 H 3.930081 3.668694 2.613348 4.403608 2.562546 18 H 4.876822 3.295134 2.765783 3.395553 2.307089 19 H 4.876776 2.765561 3.293504 2.307398 3.392765 20 H 3.931786 2.613138 3.668517 2.561395 4.402717 21 H 3.173656 3.378197 3.843951 4.032562 4.771532 22 H 5.447691 3.813170 4.199094 3.694359 4.430355 23 H 5.447127 4.199723 3.813207 4.431833 3.694402 6 7 8 9 10 6 C 0.000000 7 C 2.293861 0.000000 8 O 3.420034 1.191735 0.000000 9 O 1.191713 3.420018 4.479945 0.000000 10 C 3.362921 2.847892 3.408075 4.226320 0.000000 11 C 3.730381 2.770525 3.258136 4.775119 1.370737 12 C 4.301575 3.862719 4.521967 5.238827 2.504247 13 C 3.863326 4.301159 5.238235 4.522972 2.906899 14 C 2.771231 3.730966 4.775810 3.258900 2.382698 15 C 2.847649 3.363893 4.227691 3.407389 1.396209 16 H 3.799721 2.969869 3.219719 4.619281 1.072193 17 H 4.407187 2.885246 2.975220 5.525162 2.113685 18 H 4.636853 4.016139 4.609458 5.633512 3.367129 19 H 4.016769 4.635732 5.632050 4.610868 3.821164 20 H 2.886571 4.408131 5.526246 2.976892 3.350145 21 H 2.969556 3.801389 4.621623 3.218549 2.138597 22 H 4.766132 5.281419 6.177420 5.296083 3.443538 23 H 5.281491 4.765479 5.295073 6.177571 2.949811 11 12 13 14 15 11 C 0.000000 12 C 1.517683 0.000000 13 C 2.558812 1.560170 0.000000 14 C 2.720374 2.558850 1.517689 0.000000 15 C 2.382672 2.906812 2.504338 1.370779 0.000000 16 H 2.121217 3.464085 3.978223 3.342197 2.138510 17 H 1.074024 2.217449 3.530696 3.783672 3.350121 18 H 2.152035 1.081675 2.194951 3.315563 3.821346 19 H 3.315215 2.194984 1.081681 2.152039 3.367110 20 H 3.783686 3.530755 2.217430 1.074023 2.113723 21 H 3.342251 3.978145 3.464143 2.121207 1.072211 22 H 3.252679 2.168161 1.084980 2.105842 2.950193 23 H 2.105859 1.084978 2.168174 3.252331 3.442960 16 17 18 19 20 16 H 0.000000 17 H 2.431534 0.000000 18 H 4.259570 2.500503 0.000000 19 H 4.886329 4.190954 2.338114 0.000000 20 H 4.216289 4.838564 4.191400 2.500638 0.000000 21 H 2.452208 4.216365 4.886573 4.259554 2.431490 22 H 4.467206 4.195840 2.881615 1.738922 2.583497 23 H 3.796491 2.583782 1.738937 2.881958 4.195460 21 22 23 21 H 0.000000 22 H 3.796786 0.000000 23 H 4.466543 2.258580 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.002961 0.000194 0.351705 2 6 0 -0.345359 -0.685098 -1.085430 3 6 0 -0.345189 0.685066 -1.085398 4 1 0 0.058689 -1.325267 -1.834650 5 1 0 0.059202 1.325137 -1.834513 6 6 0 -1.455972 -1.146813 -0.221729 7 6 0 -1.455750 1.147048 -0.221795 8 8 0 -1.868629 2.240143 0.012528 9 8 0 -1.869015 -2.239802 0.012687 10 6 0 0.817109 0.697186 1.434171 11 6 0 1.253610 1.360008 0.316560 12 6 0 2.377784 0.780724 -0.522502 13 6 0 2.377973 -0.779446 -0.523716 14 6 0 1.254384 -1.360365 0.315009 15 6 0 0.817580 -0.699023 1.433429 16 1 0 0.272352 1.224539 2.192285 17 1 0 1.092506 2.419092 0.239659 18 1 0 2.340983 1.170454 -1.530856 19 1 0 2.340802 -1.167659 -1.532647 20 1 0 1.093973 -2.419471 0.236979 21 1 0 0.273305 -1.227668 2.191014 22 1 0 3.308256 -1.128868 -0.088217 23 1 0 3.307763 1.129711 -0.086010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366683 0.8949403 0.6724717 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6787484320 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610368181 A.U. after 16 cycles Convg = 0.4429D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=45485920. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 5.87D-11 1.39D-07 XBig12= 1.32D-01 6.83D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.87D-11 1.39D-07 XBig12= 1.43D-02 3.81D-02. 66 vectors produced by pass 2 Test12= 5.87D-11 1.39D-07 XBig12= 1.16D-04 2.41D-03. 66 vectors produced by pass 3 Test12= 5.87D-11 1.39D-07 XBig12= 1.54D-06 2.56D-04. 66 vectors produced by pass 4 Test12= 5.87D-11 1.39D-07 XBig12= 1.61D-08 1.98D-05. 33 vectors produced by pass 5 Test12= 5.87D-11 1.39D-07 XBig12= 1.59D-10 1.90D-06. 1 vectors produced by pass 6 Test12= 5.87D-11 1.39D-07 XBig12= 9.44D-13 1.45D-07. Inverted reduced A of dimension 364 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52168 -20.46632 -20.46587 -11.35040 -11.34946 Alpha occ. eigenvalues -- -11.22472 -11.22392 -11.22311 -11.22287 -11.20314 Alpha occ. eigenvalues -- -11.20279 -11.19492 -11.19453 -1.50186 -1.43503 Alpha occ. eigenvalues -- -1.38486 -1.18287 -1.11699 -1.05030 -1.04825 Alpha occ. eigenvalues -- -0.94032 -0.88086 -0.85108 -0.83642 -0.79765 Alpha occ. eigenvalues -- -0.73421 -0.69780 -0.69369 -0.68644 -0.65462 Alpha occ. eigenvalues -- -0.65387 -0.63350 -0.61813 -0.61791 -0.60771 Alpha occ. eigenvalues -- -0.57951 -0.57134 -0.55916 -0.53481 -0.51229 Alpha occ. eigenvalues -- -0.50145 -0.48348 -0.46608 -0.45948 -0.43659 Alpha occ. eigenvalues -- -0.36230 -0.32444 Alpha virt. eigenvalues -- 0.07337 0.09471 0.18751 0.22030 0.23634 Alpha virt. eigenvalues -- 0.26848 0.27710 0.28220 0.31404 0.32337 Alpha virt. eigenvalues -- 0.32821 0.32987 0.36296 0.36593 0.36869 Alpha virt. eigenvalues -- 0.38871 0.41148 0.41332 0.42257 0.45865 Alpha virt. eigenvalues -- 0.47900 0.48368 0.56227 0.57575 0.64966 Alpha virt. eigenvalues -- 0.66602 0.68664 0.70560 0.84616 0.86097 Alpha virt. eigenvalues -- 0.87236 0.92483 0.93680 0.94053 0.96624 Alpha virt. eigenvalues -- 0.96730 0.99866 1.00622 1.02605 1.03192 Alpha virt. eigenvalues -- 1.05228 1.09010 1.09031 1.10978 1.13458 Alpha virt. eigenvalues -- 1.15774 1.16326 1.17334 1.20258 1.23271 Alpha virt. eigenvalues -- 1.27395 1.27413 1.27707 1.29190 1.30509 Alpha virt. eigenvalues -- 1.31568 1.34019 1.35604 1.36654 1.38069 Alpha virt. eigenvalues -- 1.39621 1.41430 1.45460 1.49112 1.52614 Alpha virt. eigenvalues -- 1.59569 1.62067 1.69681 1.73425 1.77569 Alpha virt. eigenvalues -- 1.83150 1.87390 1.91083 1.91430 1.94420 Alpha virt. eigenvalues -- 1.94513 1.99512 2.03820 2.04681 2.09430 Alpha virt. eigenvalues -- 2.14136 2.16331 2.42475 2.46502 2.52191 Alpha virt. eigenvalues -- 2.61840 3.24355 3.57054 3.76551 3.94609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.630439 -0.106660 -0.106648 0.001387 0.001387 0.189968 2 C -0.106660 6.011441 0.177614 0.388041 -0.024388 0.140756 3 C -0.106648 0.177614 6.011452 -0.024383 0.388047 -0.071514 4 H 0.001387 0.388041 -0.024383 0.374417 -0.000082 -0.022230 5 H 0.001387 -0.024388 0.388047 -0.000082 0.374432 0.002092 6 C 0.189968 0.140756 -0.071514 -0.022230 0.002092 4.384250 7 C 0.189932 -0.071501 0.140771 0.002091 -0.022233 -0.082758 8 O -0.045231 0.003747 -0.083334 -0.000002 -0.000965 -0.001264 9 O -0.045231 -0.083330 0.003747 -0.000965 -0.000002 0.576635 10 C 0.002781 -0.030437 -0.016660 0.000050 0.000214 0.002640 11 C -0.001002 -0.020858 0.047433 0.000754 -0.009060 0.001844 12 C -0.000012 -0.005422 -0.031942 -0.000225 -0.001201 -0.000004 13 C -0.000012 -0.031939 -0.005446 -0.001203 -0.000226 0.000390 14 C -0.000992 0.047432 -0.020873 -0.009077 0.000754 -0.016308 15 C 0.002759 -0.016666 -0.030417 0.000212 0.000049 -0.021885 16 H -0.000207 -0.000164 0.000985 0.000000 -0.000006 0.000058 17 H 0.000036 0.000594 -0.011968 -0.000008 -0.000102 -0.000045 18 H 0.000000 0.001095 -0.003349 -0.000145 0.002416 0.000000 19 H 0.000000 -0.003353 0.001099 0.002416 -0.000146 0.000055 20 H 0.000036 -0.011961 0.000594 -0.000103 -0.000008 0.001454 21 H -0.000208 0.000984 -0.000164 -0.000006 0.000000 0.000662 22 H 0.000000 0.001583 0.000032 0.000019 0.000008 -0.000021 23 H 0.000000 0.000032 0.001584 0.000008 0.000019 0.000002 7 8 9 10 11 12 1 O 0.189932 -0.045231 -0.045231 0.002781 -0.001002 -0.000012 2 C -0.071501 0.003747 -0.083330 -0.030437 -0.020858 -0.005422 3 C 0.140771 -0.083334 0.003747 -0.016660 0.047433 -0.031942 4 H 0.002091 -0.000002 -0.000965 0.000050 0.000754 -0.000225 5 H -0.022233 -0.000965 -0.000002 0.000214 -0.009060 -0.001201 6 C -0.082758 -0.001264 0.576635 0.002640 0.001844 -0.000004 7 C 4.384243 0.576626 -0.001264 -0.021868 -0.016339 0.000389 8 O 0.576626 8.142098 -0.000001 -0.001946 -0.001875 0.000014 9 O -0.001264 -0.000001 8.142038 0.000119 0.000004 0.000000 10 C -0.021868 -0.001946 0.000119 5.308921 0.439871 -0.103355 11 C -0.016339 -0.001875 0.000004 0.439871 5.483442 0.266993 12 C 0.000389 0.000014 0.000000 -0.103355 0.266993 5.441386 13 C -0.000004 0.000000 0.000014 0.010144 -0.062011 0.231152 14 C 0.001842 0.000004 -0.001866 -0.108414 -0.041166 -0.062005 15 C 0.002647 0.000119 -0.001948 0.407336 -0.108416 0.010142 16 H 0.000660 0.000294 0.000000 0.401368 -0.035672 0.001771 17 H 0.001457 0.002114 0.000000 -0.037538 0.395509 -0.031450 18 H 0.000054 0.000001 0.000000 0.003981 -0.046019 0.387070 19 H 0.000000 0.000000 0.000001 -0.000345 0.002997 -0.037066 20 H -0.000045 0.000000 0.002100 0.003347 0.000054 0.002133 21 H 0.000058 0.000000 0.000297 -0.032199 0.002503 0.000025 22 H 0.000002 0.000000 0.000000 0.000041 0.003450 -0.042558 23 H -0.000021 0.000000 0.000000 -0.001004 -0.051854 0.396795 13 14 15 16 17 18 1 O -0.000012 -0.000992 0.002759 -0.000207 0.000036 0.000000 2 C -0.031939 0.047432 -0.016666 -0.000164 0.000594 0.001095 3 C -0.005446 -0.020873 -0.030417 0.000985 -0.011968 -0.003349 4 H -0.001203 -0.009077 0.000212 0.000000 -0.000008 -0.000145 5 H -0.000226 0.000754 0.000049 -0.000006 -0.000102 0.002416 6 C 0.000390 -0.016308 -0.021885 0.000058 -0.000045 0.000000 7 C -0.000004 0.001842 0.002647 0.000660 0.001457 0.000054 8 O 0.000000 0.000004 0.000119 0.000294 0.002114 0.000001 9 O 0.000014 -0.001866 -0.001948 0.000000 0.000000 0.000000 10 C 0.010144 -0.108414 0.407336 0.401368 -0.037538 0.003981 11 C -0.062011 -0.041166 -0.108416 -0.035672 0.395509 -0.046019 12 C 0.231152 -0.062005 0.010142 0.001771 -0.031450 0.387070 13 C 5.441452 0.266973 -0.103315 0.000025 0.002133 -0.037067 14 C 0.266973 5.483364 0.439850 0.002504 0.000054 0.002998 15 C -0.103315 0.439850 5.308978 -0.032213 0.003348 -0.000346 16 H 0.000025 0.002504 -0.032213 0.395697 -0.001860 -0.000021 17 H 0.002133 0.000054 0.003348 -0.001860 0.412452 -0.000994 18 H -0.037067 0.002998 -0.000346 -0.000021 -0.000994 0.495901 19 H 0.387057 -0.046023 0.003979 0.000001 -0.000045 -0.004337 20 H -0.031464 0.395530 -0.037534 -0.000031 0.000001 -0.000045 21 H 0.001771 -0.035684 0.401362 -0.001394 -0.000031 0.000001 22 H 0.396786 -0.051844 -0.000998 -0.000005 -0.000017 0.002061 23 H -0.042565 0.003449 0.000043 -0.000041 -0.001020 -0.026083 19 20 21 22 23 1 O 0.000000 0.000036 -0.000208 0.000000 0.000000 2 C -0.003353 -0.011961 0.000984 0.001583 0.000032 3 C 0.001099 0.000594 -0.000164 0.000032 0.001584 4 H 0.002416 -0.000103 -0.000006 0.000019 0.000008 5 H -0.000146 -0.000008 0.000000 0.000008 0.000019 6 C 0.000055 0.001454 0.000662 -0.000021 0.000002 7 C 0.000000 -0.000045 0.000058 0.000002 -0.000021 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000001 0.002100 0.000297 0.000000 0.000000 10 C -0.000345 0.003347 -0.032199 0.000041 -0.001004 11 C 0.002997 0.000054 0.002503 0.003450 -0.051854 12 C -0.037066 0.002133 0.000025 -0.042558 0.396795 13 C 0.387057 -0.031464 0.001771 0.396786 -0.042565 14 C -0.046023 0.395530 -0.035684 -0.051844 0.003449 15 C 0.003979 -0.037534 0.401362 -0.000998 0.000043 16 H 0.000001 -0.000031 -0.001394 -0.000005 -0.000041 17 H -0.000045 0.000001 -0.000031 -0.000017 -0.001020 18 H -0.004337 -0.000045 0.000001 0.002061 -0.026083 19 H 0.495930 -0.000992 -0.000021 -0.026086 0.002063 20 H -0.000992 0.412485 -0.001858 -0.001020 -0.000017 21 H -0.000021 -0.001858 0.395692 -0.000041 -0.000005 22 H -0.026086 -0.001020 -0.000041 0.473343 -0.005571 23 H 0.002063 -0.000017 -0.000005 -0.005571 0.473355 Mulliken atomic charges: 1 1 O -0.712523 2 C -0.366639 3 C -0.366658 4 H 0.289034 5 H 0.288999 6 C 0.915226 7 C 0.915261 8 O -0.590397 9 O -0.590347 10 C -0.227047 11 C -0.250583 12 C -0.422629 13 C -0.422646 14 C -0.250502 15 C -0.227089 16 H 0.268251 17 H 0.267379 18 H 0.222829 19 H 0.222817 20 H 0.267344 21 H 0.268254 22 H 0.250836 23 H 0.250829 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.712523 2 C -0.077605 3 C -0.077658 6 C 0.915226 7 C 0.915261 8 O -0.590397 9 O -0.590347 10 C 0.041203 11 C 0.016796 12 C 0.051029 13 C 0.051008 14 C 0.016842 15 C 0.041165 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 O -0.531603 2 C -0.508448 3 C -0.508413 4 H 0.605543 5 H 0.605488 6 C -0.145793 7 C -0.145810 8 O 0.252416 9 O 0.252488 10 C -0.499096 11 C -0.355920 12 C -1.287519 13 C -1.287443 14 C -0.356114 15 C -0.499250 16 H 0.553293 17 H 0.565818 18 H 0.453197 19 H 0.453086 20 H 0.565955 21 H 0.553414 22 H 0.632403 23 H 0.632309 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.531603 2 C 0.097094 3 C 0.097075 4 H 0.000000 5 H 0.000000 6 C -0.145793 7 C -0.145810 8 O 0.252416 9 O 0.252488 10 C 0.054197 11 C 0.209898 12 C -0.202013 13 C -0.201954 14 C 0.209841 15 C 0.054163 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1863.6462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3211 Y= -0.0017 Z= -2.2654 Tot= 6.7148 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1156 YY= -85.0853 ZZ= -71.4858 XY= 0.0010 XZ= 0.4974 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5534 YY= -4.5231 ZZ= 9.0764 XY= 0.0010 XZ= 0.4974 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.1370 YYY= -0.0161 ZZZ= 0.4035 XYY= 31.8119 XXY= 0.0026 XXZ= -12.6561 XZZ= -9.4526 YZZ= -0.0027 YYZ= -2.8872 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.8258 YYYY= -860.8871 ZZZZ= -368.3526 XXXY= -0.0032 XXXZ= 4.7169 YYYX= 0.0087 YYYZ= 0.0082 ZZZX= -24.7029 ZZZY= -0.0071 XXYY= -394.5661 XXZZ= -276.8446 YYZZ= -179.7737 XXYZ= 0.0111 YYXZ= -2.3103 ZZXY= 0.0046 N-N= 8.246787484320D+02 E-N=-3.066509076703D+03 KE= 6.044488811833D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.090 -0.009 119.002 0.669 -0.003 88.440 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 8 0.000028414 0.000014568 0.000008053 2 6 0.000032478 0.000020066 0.000030799 3 6 0.000004081 -0.000023928 0.000008006 4 1 -0.000006299 -0.000006045 0.000010312 5 1 -0.000002878 0.000001082 0.000001299 6 6 -0.000011793 -0.000040698 -0.000018636 7 6 -0.000022558 0.000006341 -0.000009910 8 8 0.000001021 -0.000003933 0.000002228 9 8 -0.000011466 0.000031589 -0.000004039 10 6 -0.000017529 0.000033151 -0.000018949 11 6 -0.000003358 -0.000008030 0.000008468 12 6 0.000000575 0.000002118 0.000002626 13 6 0.000004395 0.000007722 -0.000000785 14 6 -0.000032599 -0.000013313 -0.000017101 15 6 -0.000000292 -0.000004155 0.000005689 16 1 0.000013828 -0.000003451 -0.000002595 17 1 -0.000000060 0.000000271 0.000000816 18 1 0.000003430 -0.000000730 -0.000002427 19 1 -0.000000935 -0.000001310 -0.000000860 20 1 0.000005124 0.000002706 -0.000006293 21 1 0.000015032 -0.000013863 0.000003611 22 1 0.000000819 -0.000000811 0.000000948 23 1 0.000000570 0.000000652 -0.000001259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040698 RMS 0.000013525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033740 RMS 0.000003257 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01768 0.00032 0.00146 0.00310 0.00339 Eigenvalues --- 0.00405 0.00601 0.00693 0.00701 0.00761 Eigenvalues --- 0.00943 0.00963 0.01175 0.01206 0.01348 Eigenvalues --- 0.01401 0.01562 0.01759 0.01945 0.02308 Eigenvalues --- 0.02354 0.02413 0.02530 0.02651 0.02681 Eigenvalues --- 0.02997 0.03423 0.03891 0.04028 0.04122 Eigenvalues --- 0.05193 0.05297 0.06610 0.06910 0.07314 Eigenvalues --- 0.07357 0.08317 0.08320 0.08804 0.11449 Eigenvalues --- 0.11969 0.14006 0.15227 0.17669 0.20161 Eigenvalues --- 0.25720 0.26063 0.26866 0.27091 0.28174 Eigenvalues --- 0.28453 0.29447 0.29505 0.29594 0.32979 Eigenvalues --- 0.33950 0.36596 0.36996 0.40035 0.40184 Eigenvalues --- 0.47459 1.00767 1.02328 Eigenvectors required to have negative eigenvalues: R14 R7 R16 R10 R19 1 0.31099 0.31018 0.20978 0.20884 0.16362 R20 R28 R23 R8 R13 1 0.16213 0.13987 0.13934 0.13054 0.13050 RFO step: Lambda0=3.289343783D-09 Lambda=-9.86910341D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033579 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63456 -0.00002 0.00000 -0.00006 -0.00006 2.63450 R2 2.63454 0.00000 0.00000 -0.00004 -0.00004 2.63450 R3 2.58923 0.00001 0.00000 0.00002 0.00002 2.58926 R4 2.01272 0.00000 0.00000 0.00000 0.00000 2.01271 R5 2.79821 0.00001 0.00000 0.00004 0.00004 2.79825 R6 5.25771 0.00000 0.00000 -0.00004 -0.00004 5.25767 R7 4.21557 0.00000 0.00000 0.00038 0.00038 4.21595 R8 5.24285 0.00000 0.00000 0.00076 0.00076 5.24361 R9 5.22615 0.00000 0.00000 0.00014 0.00014 5.22629 R10 4.93812 0.00000 0.00000 0.00049 0.00049 4.93860 R11 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 R12 2.79819 0.00001 0.00000 0.00007 0.00007 2.79825 R13 5.24354 0.00000 0.00000 0.00007 0.00007 5.24361 R14 4.21591 0.00000 0.00000 0.00004 0.00004 4.21595 R15 5.25758 0.00000 0.00000 0.00009 0.00009 5.25767 R16 4.93851 0.00000 0.00000 0.00009 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0.00051 2.17538 D181 -2.06255 0.00000 0.00000 0.00052 0.00052 -2.06203 D182 -1.33094 0.00000 0.00000 0.00047 0.00047 -1.33047 D183 -1.02006 0.00000 0.00000 0.00067 0.00067 -1.01939 D184 -2.17584 0.00000 0.00000 0.00045 0.00046 -2.17538 D185 -0.00046 0.00000 0.00000 0.00046 0.00046 0.00000 D186 2.04531 0.00000 0.00000 0.00047 0.00047 2.04577 D187 2.90645 0.00000 0.00000 0.00049 0.00049 2.90694 D188 -3.06586 0.00000 0.00000 0.00069 0.00069 -3.06517 D189 2.06155 0.00000 0.00000 0.00047 0.00047 2.06202 D190 -2.04626 0.00000 0.00000 0.00048 0.00048 -2.04578 D191 -0.00049 0.00000 0.00000 0.00048 0.00048 0.00000 D192 1.15561 0.00000 0.00000 0.00010 0.00010 1.15571 D193 -0.56466 0.00000 0.00000 -0.00042 -0.00042 -0.56508 D194 2.97639 0.00000 0.00000 -0.00026 -0.00026 2.97613 D195 -1.02386 0.00000 0.00000 0.00011 0.00011 -1.02375 D196 -2.74414 0.00000 0.00000 -0.00040 -0.00040 -2.74454 D197 0.79691 0.00000 0.00000 -0.00024 -0.00024 0.79667 D198 -3.04573 0.00000 0.00000 0.00008 0.00008 -3.04565 D199 1.51718 0.00000 0.00000 -0.00044 -0.00044 1.51675 D200 -1.22495 0.00000 0.00000 -0.00027 -0.00027 -1.22522 D201 -1.17721 0.00000 0.00000 0.00053 0.00053 -1.17668 D202 1.71235 0.00000 0.00000 0.00073 0.00073 1.71309 D203 0.60050 0.00000 0.00000 0.00008 0.00008 0.60058 D204 -2.79312 0.00000 0.00000 0.00029 0.00028 -2.79284 D205 -2.95070 0.00000 0.00000 -0.00008 -0.00008 -2.95078 D206 -0.06114 0.00000 0.00000 0.00012 0.00012 -0.06102 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002043 0.001800 NO RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-4.770084D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.002659 0.000468 -0.351858 2 6 0 -0.345228 0.684776 1.085901 3 6 0 -0.345375 -0.685400 1.085328 4 1 0 0.058998 1.324525 1.835382 5 1 0 0.058714 -1.325863 1.834272 6 6 0 -1.455674 1.147091 0.222270 7 6 0 -1.455921 -1.146754 0.221310 8 8 0 -1.869062 -2.239647 -0.013481 9 8 0 -1.868581 2.240269 -0.011606 10 6 0 0.817247 -0.697476 -1.434132 11 6 0 1.253772 -1.360088 -0.316391 12 6 0 2.377733 -0.780459 0.522748 13 6 0 2.377901 0.779716 0.523405 14 6 0 1.254067 1.360294 -0.315248 15 6 0 0.817398 0.698716 -1.433546 16 1 0 0.272879 -1.225096 -2.192333 17 1 0 1.092951 -2.419211 -0.239423 18 1 0 2.340742 -1.169859 1.531222 19 1 0 2.340992 1.168274 1.532207 20 1 0 1.093475 2.419386 -0.237390 21 1 0 0.273146 1.227090 -2.191303 22 1 0 3.308062 1.128992 0.087528 23 1 0 3.307818 -1.129567 0.086574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.298371 0.000000 3 C 2.298371 1.370176 0.000000 4 H 3.284444 1.065081 2.183093 0.000000 5 H 3.284444 2.183093 1.065081 2.650389 0.000000 6 C 1.394116 1.480772 2.309904 2.219874 3.317744 7 C 1.394117 2.309904 1.480772 3.317743 2.219874 8 O 2.269463 3.476056 2.438173 4.454103 2.822323 9 O 2.269463 2.438173 3.476056 2.822323 4.454103 10 C 3.100051 3.100409 2.774800 3.918310 3.413606 11 C 3.529407 2.950372 2.230984 3.642082 2.460627 12 C 4.534603 3.143020 2.782238 3.395659 2.719451 13 C 4.534603 2.782238 3.143017 2.719451 3.395654 14 C 3.529410 2.230983 2.950371 2.460625 3.642079 15 C 3.100052 2.774799 3.100410 3.413604 3.918310 16 H 3.172921 3.844020 3.378842 4.771666 4.033555 17 H 3.930685 3.668729 2.613397 4.403343 2.562277 18 H 4.876555 3.294300 2.765637 3.394234 2.307343 19 H 4.876554 2.765634 3.294294 2.307342 3.394224 20 H 3.930689 2.613396 3.668728 2.562274 4.403340 21 H 3.172925 3.378840 3.844021 4.033552 4.771667 22 H 5.447053 3.813215 4.199431 3.694543 4.431218 23 H 5.447052 4.199433 3.813215 4.431222 3.694544 6 7 8 9 10 6 C 0.000000 7 C 2.293845 0.000000 8 O 3.420009 1.191734 0.000000 9 O 1.191734 3.420009 4.479917 0.000000 10 C 3.363372 2.847741 3.407755 4.227009 0.000000 11 C 3.730577 2.770753 3.258446 4.775412 1.370750 12 C 4.301250 3.862893 4.522393 5.238466 2.504274 13 C 3.862894 4.301249 5.238464 4.522396 2.906836 14 C 2.770754 3.730578 4.775413 3.258449 2.382673 15 C 2.847741 3.363374 4.227012 3.407754 1.396193 16 H 3.800720 2.969943 3.219414 4.620625 1.072188 17 H 4.407625 2.885856 2.976040 5.525697 2.113696 18 H 4.636204 4.016348 4.610098 5.632734 3.367122 19 H 4.016349 4.636200 5.632728 4.610101 3.821255 20 H 2.885860 4.407627 5.525699 2.976044 3.350123 21 H 2.969942 3.800725 4.620632 3.219411 2.138530 22 H 4.765676 5.281330 6.177422 5.295508 3.443196 23 H 5.281330 4.765675 5.295505 6.177423 2.949949 11 12 13 14 15 11 C 0.000000 12 C 1.517700 0.000000 13 C 2.558845 1.560176 0.000000 14 C 2.720382 2.558845 1.517700 0.000000 15 C 2.382673 2.906835 2.504274 1.370750 0.000000 16 H 2.121210 3.464070 3.978143 3.342217 2.138530 17 H 1.074024 2.217448 3.530742 3.783697 3.350123 18 H 2.152061 1.081675 2.194976 3.315416 3.821256 19 H 3.315415 2.194976 1.081675 2.152060 3.367122 20 H 3.783697 3.530742 2.217448 1.074024 2.113696 21 H 3.342217 3.978143 3.464070 2.121210 1.072188 22 H 3.252503 2.168163 1.084980 2.105855 2.949951 23 H 2.105855 1.084980 2.168163 3.252501 3.443193 16 17 18 19 20 16 H 0.000000 17 H 2.431520 0.000000 18 H 4.259574 2.500609 0.000000 19 H 4.886461 4.191220 2.338133 0.000000 20 H 4.216329 4.838597 4.191222 2.500610 0.000000 21 H 2.452186 4.216329 4.886462 4.259574 2.431519 22 H 4.466747 4.195635 2.881783 1.738926 2.583619 23 H 3.796499 2.583620 1.738927 2.881784 4.195633 21 22 23 21 H 0.000000 22 H 3.796500 0.000000 23 H 4.466744 2.258559 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.002658 0.000001 0.351930 2 6 0 -0.345344 -0.685088 -1.085593 3 6 0 -0.345343 0.685088 -1.085593 4 1 0 0.058790 -1.325195 -1.834817 5 1 0 0.058792 1.325194 -1.834817 6 6 0 -1.455814 -1.146922 -0.221735 7 6 0 -1.455813 1.146923 -0.221735 8 8 0 -1.868830 2.239959 0.012611 9 8 0 -1.868832 -2.239958 0.012612 10 6 0 0.817356 0.698094 1.433827 11 6 0 1.253919 1.360190 0.315795 12 6 0 2.377792 0.780089 -0.523136 13 6 0 2.377792 -0.780087 -0.523139 14 6 0 1.253921 -1.360192 0.315791 15 6 0 0.817357 -0.698099 1.433825 16 1 0 0.273068 1.226089 2.191823 17 1 0 1.093209 2.419298 0.238388 18 1 0 2.340813 1.169070 -1.531771 19 1 0 2.340810 -1.169063 -1.531777 20 1 0 1.093212 -2.419299 0.238381 21 1 0 0.273071 -1.226097 2.191820 22 1 0 3.307929 -1.129280 -0.087144 23 1 0 3.307928 1.129280 -0.087137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366212 0.8949699 0.6725061 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6802581286 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610368229 A.U. after 9 cycles Convg = 0.4628D-08 -V/T = 2.0019 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 8 -0.000000010 -0.000000021 0.000000044 2 6 0.000000007 0.000000104 0.000000025 3 6 0.000000008 -0.000000154 0.000000037 4 1 -0.000000030 -0.000000038 -0.000000026 5 1 -0.000000027 0.000000028 -0.000000039 6 6 -0.000000001 0.000000042 0.000000003 7 6 0.000000030 0.000000040 -0.000000031 8 8 -0.000000015 0.000000001 0.000000014 9 8 0.000000007 -0.000000012 0.000000000 10 6 0.000000050 -0.000000013 0.000000049 11 6 0.000000010 0.000000014 -0.000000029 12 6 -0.000000042 -0.000000012 0.000000068 13 6 -0.000000019 0.000000018 0.000000049 14 6 0.000000001 -0.000000003 -0.000000035 15 6 0.000000008 -0.000000043 0.000000042 16 1 0.000000011 0.000000002 -0.000000001 17 1 0.000000006 0.000000034 -0.000000001 18 1 -0.000000003 0.000000051 -0.000000084 19 1 -0.000000005 -0.000000033 -0.000000066 20 1 0.000000023 -0.000000008 0.000000001 21 1 -0.000000002 0.000000007 0.000000004 22 1 -0.000000005 -0.000000014 -0.000000008 23 1 -0.000000003 0.000000010 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000154 RMS 0.000000036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000058 RMS 0.000000009 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01768 0.00032 0.00146 0.00310 0.00339 Eigenvalues --- 0.00405 0.00601 0.00693 0.00701 0.00761 Eigenvalues --- 0.00943 0.00963 0.01175 0.01206 0.01348 Eigenvalues --- 0.01401 0.01562 0.01759 0.01945 0.02308 Eigenvalues --- 0.02354 0.02413 0.02530 0.02651 0.02681 Eigenvalues --- 0.02997 0.03423 0.03891 0.04028 0.04122 Eigenvalues --- 0.05193 0.05297 0.06610 0.06910 0.07314 Eigenvalues --- 0.07357 0.08317 0.08320 0.08804 0.11449 Eigenvalues --- 0.11969 0.14006 0.15227 0.17669 0.20161 Eigenvalues --- 0.25720 0.26063 0.26866 0.27091 0.28174 Eigenvalues --- 0.28453 0.29447 0.29505 0.29594 0.32979 Eigenvalues --- 0.33950 0.36596 0.36996 0.40035 0.40184 Eigenvalues --- 0.47459 1.00767 1.02328 Eigenvectors required to have negative eigenvalues: R14 R7 R16 R10 R19 1 0.31099 0.31019 0.20978 0.20885 0.16364 R20 R28 R23 R8 R13 1 0.16212 0.13988 0.13933 0.13054 0.13051 RFO step: Lambda0=5.204170428D-17 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R2 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R3 2.58926 0.00000 0.00000 0.00000 0.00000 2.58926 R4 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 R5 2.79825 0.00000 0.00000 0.00000 0.00000 2.79825 R6 5.25767 0.00000 0.00000 0.00000 0.00000 5.25767 R7 4.21595 0.00000 0.00000 0.00000 0.00000 4.21595 R8 5.24361 0.00000 0.00000 0.00000 0.00000 5.24361 R9 5.22629 0.00000 0.00000 0.00000 0.00000 5.22629 R10 4.93860 0.00000 0.00000 0.00000 0.00000 4.93860 R11 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 R12 2.79825 0.00000 0.00000 0.00000 0.00000 2.79825 R13 5.24361 0.00000 0.00000 0.00000 0.00000 5.24361 R14 4.21595 0.00000 0.00000 0.00000 0.00000 4.21595 R15 5.25767 0.00000 0.00000 0.00000 0.00000 5.25767 R16 4.93860 0.00000 0.00000 0.00000 0.00000 4.93860 R17 5.22630 0.00000 0.00000 0.00000 0.00000 5.22629 R18 5.13902 0.00000 0.00000 0.00000 0.00000 5.13902 R19 4.64991 0.00000 0.00000 0.00000 0.00000 4.64991 R20 4.64991 0.00000 0.00000 0.00000 0.00000 4.64991 R21 5.13902 0.00000 0.00000 0.00000 0.00000 5.13902 R22 2.25205 0.00000 0.00000 0.00000 0.00000 2.25205 R23 5.23597 0.00000 0.00000 0.00000 0.00000 5.23597 R24 5.38145 0.00000 0.00000 0.00000 0.00000 5.38145 R25 5.45348 0.00000 0.00000 0.00000 0.00000 5.45348 R26 2.25205 0.00000 0.00000 0.00000 0.00000 2.25205 R27 5.38145 0.00000 0.00000 0.00000 0.00000 5.38145 R28 5.23596 0.00000 0.00000 0.00000 0.00000 5.23597 R29 5.45348 0.00000 0.00000 0.00000 0.00000 5.45348 R30 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R31 2.63842 0.00000 0.00000 0.00000 0.00000 2.63842 R32 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R33 2.86804 0.00000 0.00000 0.00000 0.00000 2.86804 R34 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 R35 2.94831 0.00000 0.00000 0.00000 0.00000 2.94830 R36 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R37 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R38 2.86804 0.00000 0.00000 0.00000 0.00000 2.86804 R39 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R40 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R41 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R42 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 R43 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 A1 1.93225 0.00000 0.00000 0.00000 0.00000 1.93225 A2 2.21554 0.00000 0.00000 0.00000 0.00000 2.21554 A3 1.88798 0.00000 0.00000 0.00000 0.00000 1.88798 A4 1.60495 0.00000 0.00000 0.00000 0.00000 1.60495 A5 1.87822 0.00000 0.00000 0.00000 0.00000 1.87822 A6 1.57548 0.00000 0.00000 0.00000 0.00000 1.57548 A7 1.74670 0.00000 0.00000 0.00000 0.00000 1.74670 A8 2.29640 0.00000 0.00000 0.00000 0.00000 2.29640 A9 2.10306 0.00000 0.00000 0.00000 0.00000 2.10306 A10 2.06791 0.00000 0.00000 0.00000 0.00000 2.06791 A11 0.94321 0.00000 0.00000 0.00000 0.00000 0.94321 A12 1.31677 0.00000 0.00000 0.00000 0.00000 1.31677 A13 2.22108 0.00000 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0.00000 -2.95078 D206 -0.06102 0.00000 0.00000 0.00000 0.00000 -0.06102 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-2.573326D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3941 -DE/DX = 0.0 ! ! R2 R(1,7) 1.3941 -DE/DX = 0.0 ! ! R3 R(2,3) 1.3702 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0651 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4808 -DE/DX = 0.0 ! ! R6 R(2,13) 2.7822 -DE/DX = 0.0 ! ! R7 R(2,14) 2.231 -DE/DX = 0.0 ! ! R8 R(2,15) 2.7748 -DE/DX = 0.0 ! ! R9 R(2,19) 2.7656 -DE/DX = 0.0 ! ! R10 R(2,20) 2.6134 -DE/DX = 0.0 ! ! R11 R(3,5) 1.0651 -DE/DX = 0.0 ! ! R12 R(3,7) 1.4808 -DE/DX = 0.0 ! ! R13 R(3,10) 2.7748 -DE/DX = 0.0 ! ! R14 R(3,11) 2.231 -DE/DX = 0.0 ! ! R15 R(3,12) 2.7822 -DE/DX = 0.0 ! ! R16 R(3,17) 2.6134 -DE/DX = 0.0 ! ! R17 R(3,18) 2.7656 -DE/DX = 0.0 ! ! R18 R(4,13) 2.7195 -DE/DX = 0.0 ! ! R19 R(4,14) 2.4606 -DE/DX = 0.0 ! ! R20 R(5,11) 2.4606 -DE/DX = 0.0 ! ! R21 R(5,12) 2.7195 -DE/DX = 0.0 ! ! R22 R(6,9) 1.1917 -DE/DX = 0.0 ! ! R23 R(6,14) 2.7708 -DE/DX = 0.0 ! ! R24 R(6,15) 2.8477 -DE/DX = 0.0 ! ! R25 R(6,20) 2.8859 -DE/DX = 0.0 ! ! R26 R(7,8) 1.1917 -DE/DX = 0.0 ! ! R27 R(7,10) 2.8477 -DE/DX = 0.0 ! ! R28 R(7,11) 2.7708 -DE/DX = 0.0 ! ! R29 R(7,17) 2.8859 -DE/DX = 0.0 ! ! R30 R(10,11) 1.3707 -DE/DX = 0.0 ! ! R31 R(10,15) 1.3962 -DE/DX = 0.0 ! ! R32 R(10,16) 1.0722 -DE/DX = 0.0 ! ! R33 R(11,12) 1.5177 -DE/DX = 0.0 ! ! R34 R(11,17) 1.074 -DE/DX = 0.0 ! ! R35 R(12,13) 1.5602 -DE/DX = 0.0 ! ! R36 R(12,18) 1.0817 -DE/DX = 0.0 ! ! R37 R(12,23) 1.085 -DE/DX = 0.0 ! ! R38 R(13,14) 1.5177 -DE/DX = 0.0 ! ! R39 R(13,19) 1.0817 -DE/DX = 0.0 ! ! R40 R(13,22) 1.085 -DE/DX = 0.0 ! ! R41 R(14,15) 1.3707 -DE/DX = 0.0 ! ! R42 R(14,20) 1.074 -DE/DX = 0.0 ! ! R43 R(15,21) 1.0722 -DE/DX = 0.0 ! ! A1 A(6,1,7) 110.7095 -DE/DX = 0.0 ! ! A2 A(3,2,4) 126.9411 -DE/DX = 0.0 ! ! A3 A(3,2,6) 108.173 -DE/DX = 0.0 ! ! A4 A(3,2,13) 91.9567 -DE/DX = 0.0 ! ! A5 A(3,2,14) 107.614 -DE/DX = 0.0 ! ! A6 A(3,2,15) 90.2686 -DE/DX = 0.0 ! ! A7 A(3,2,19) 100.0784 -DE/DX = 0.0 ! ! A8 A(3,2,20) 131.5739 -DE/DX = 0.0 ! ! A9 A(4,2,6) 120.4966 -DE/DX = 0.0 ! ! A10 A(4,2,15) 118.4825 -DE/DX = 0.0 ! ! A11 A(4,2,19) 54.0419 -DE/DX = 0.0 ! ! A12 A(4,2,20) 75.4454 -DE/DX = 0.0 ! ! A13 A(6,2,13) 127.2584 -DE/DX = 0.0 ! ! A14 A(6,2,19) 140.1669 -DE/DX = 0.0 ! ! A15 A(13,2,15) 53.5705 -DE/DX = 0.0 ! ! A16 A(13,2,20) 48.407 -DE/DX = 0.0 ! ! A17 A(14,2,19) 49.6198 -DE/DX = 0.0 ! ! A18 A(15,2,19) 74.8518 -DE/DX = 0.0 ! ! A19 A(15,2,20) 46.0725 -DE/DX = 0.0 ! ! A20 A(19,2,20) 55.3175 -DE/DX = 0.0 ! ! A21 A(2,3,5) 126.941 -DE/DX = 0.0 ! ! A22 A(2,3,7) 108.173 -DE/DX = 0.0 ! ! A23 A(2,3,10) 90.2686 -DE/DX = 0.0 ! ! A24 A(2,3,11) 107.614 -DE/DX = 0.0 ! ! A25 A(2,3,12) 91.9568 -DE/DX = 0.0 ! ! A26 A(2,3,17) 131.5739 -DE/DX = 0.0 ! ! A27 A(2,3,18) 100.0786 -DE/DX = 0.0 ! ! A28 A(5,3,7) 120.4966 -DE/DX = 0.0 ! ! A29 A(5,3,10) 118.4826 -DE/DX = 0.0 ! ! A30 A(5,3,17) 75.4455 -DE/DX = 0.0 ! ! A31 A(5,3,18) 54.0418 -DE/DX = 0.0 ! ! A32 A(7,3,12) 127.2583 -DE/DX = 0.0 ! ! A33 A(7,3,18) 140.1667 -DE/DX = 0.0 ! ! A34 A(10,3,12) 53.5705 -DE/DX = 0.0 ! ! A35 A(10,3,17) 46.0724 -DE/DX = 0.0 ! ! A36 A(10,3,18) 74.8517 -DE/DX = 0.0 ! ! A37 A(11,3,18) 49.6198 -DE/DX = 0.0 ! ! A38 A(12,3,17) 48.407 -DE/DX = 0.0 ! ! A39 A(17,3,18) 55.3175 -DE/DX = 0.0 ! ! A40 A(1,6,2) 106.1188 -DE/DX = 0.0 ! ! A41 A(1,6,9) 122.5269 -DE/DX = 0.0 ! ! A42 A(1,6,14) 111.5373 -DE/DX = 0.0 ! ! A43 A(1,6,15) 86.8027 -DE/DX = 0.0 ! ! A44 A(1,6,20) 130.0596 -DE/DX = 0.0 ! ! A45 A(2,6,9) 131.3515 -DE/DX = 0.0 ! ! A46 A(9,6,14) 103.3083 -DE/DX = 0.0 ! ! A47 A(9,6,15) 107.8712 -DE/DX = 0.0 ! ! A48 A(9,6,20) 82.5523 -DE/DX = 0.0 ! ! A49 A(15,6,20) 43.2585 -DE/DX = 0.0 ! ! A50 A(1,7,3) 106.1188 -DE/DX = 0.0 ! ! A51 A(1,7,8) 122.5269 -DE/DX = 0.0 ! ! A52 A(1,7,10) 86.8026 -DE/DX = 0.0 ! ! A53 A(1,7,11) 111.5373 -DE/DX = 0.0 ! ! A54 A(1,7,17) 130.0596 -DE/DX = 0.0 ! ! A55 A(3,7,8) 131.3515 -DE/DX = 0.0 ! ! A56 A(8,7,10) 107.8712 -DE/DX = 0.0 ! ! A57 A(8,7,11) 103.3082 -DE/DX = 0.0 ! ! A58 A(8,7,17) 82.5523 -DE/DX = 0.0 ! ! A59 A(10,7,17) 43.2585 -DE/DX = 0.0 ! ! A60 A(3,10,15) 89.7314 -DE/DX = 0.0 ! ! A61 A(3,10,16) 115.5623 -DE/DX = 0.0 ! ! A62 A(7,10,15) 99.0681 -DE/DX = 0.0 ! ! A63 A(7,10,16) 85.8807 -DE/DX = 0.0 ! ! A64 A(11,10,15) 118.8826 -DE/DX = 0.0 ! ! A65 A(11,10,16) 120.0291 -DE/DX = 0.0 ! ! A66 A(15,10,16) 119.5016 -DE/DX = 0.0 ! ! A67 A(5,11,7) 49.785 -DE/DX = 0.0 ! ! A68 A(5,11,10) 123.4573 -DE/DX = 0.0 ! ! A69 A(5,11,17) 83.013 -DE/DX = 0.0 ! ! A70 A(7,11,12) 125.983 -DE/DX = 0.0 ! ! A71 A(10,11,12) 120.1374 -DE/DX = 0.0 ! ! A72 A(10,11,17) 119.1723 -DE/DX = 0.0 ! ! A73 A(12,11,17) 116.6079 -DE/DX = 0.0 ! ! A74 A(3,12,13) 88.0432 -DE/DX = 0.0 ! ! A75 A(3,12,23) 158.6384 -DE/DX = 0.0 ! ! A76 A(5,12,13) 101.563 -DE/DX = 0.0 ! ! A77 A(5,12,18) 56.5643 -DE/DX = 0.0 ! ! A78 A(5,12,23) 149.3569 -DE/DX = 0.0 ! ! A79 A(11,12,13) 112.4716 -DE/DX = 0.0 ! ! A80 A(11,12,18) 110.6508 -DE/DX = 0.0 ! ! A81 A(11,12,23) 106.8391 -DE/DX = 0.0 ! ! A82 A(13,12,18) 111.0761 -DE/DX = 0.0 ! ! A83 A(13,12,23) 108.7743 -DE/DX = 0.0 ! ! A84 A(18,12,23) 106.7554 -DE/DX = 0.0 ! ! A85 A(2,13,12) 88.0433 -DE/DX = 0.0 ! ! A86 A(2,13,22) 158.6383 -DE/DX = 0.0 ! ! A87 A(4,13,12) 101.5632 -DE/DX = 0.0 ! ! A88 A(4,13,19) 56.5643 -DE/DX = 0.0 ! ! A89 A(4,13,22) 149.3567 -DE/DX = 0.0 ! ! A90 A(12,13,14) 112.4716 -DE/DX = 0.0 ! ! A91 A(12,13,19) 111.0761 -DE/DX = 0.0 ! ! A92 A(12,13,22) 108.7743 -DE/DX = 0.0 ! ! A93 A(14,13,19) 110.6508 -DE/DX = 0.0 ! ! A94 A(14,13,22) 106.8391 -DE/DX = 0.0 ! ! A95 A(19,13,22) 106.7554 -DE/DX = 0.0 ! ! A96 A(4,14,6) 49.785 -DE/DX = 0.0 ! ! A97 A(4,14,15) 123.4573 -DE/DX = 0.0 ! ! A98 A(4,14,20) 83.013 -DE/DX = 0.0 ! ! A99 A(6,14,13) 125.983 -DE/DX = 0.0 ! ! A100 A(13,14,15) 120.1374 -DE/DX = 0.0 ! ! A101 A(13,14,20) 116.6079 -DE/DX = 0.0 ! ! A102 A(15,14,20) 119.1723 -DE/DX = 0.0 ! ! A103 A(2,15,10) 89.7314 -DE/DX = 0.0 ! ! A104 A(2,15,21) 115.5623 -DE/DX = 0.0 ! ! A105 A(6,15,10) 99.068 -DE/DX = 0.0 ! ! A106 A(6,15,21) 85.8807 -DE/DX = 0.0 ! ! A107 A(10,15,14) 118.8826 -DE/DX = 0.0 ! ! A108 A(10,15,21) 119.5016 -DE/DX = 0.0 ! ! A109 A(14,15,21) 120.0291 -DE/DX = 0.0 ! ! D1 D(7,1,6,2) 8.397 -DE/DX = 0.0 ! ! D2 D(7,1,6,9) -172.1488 -DE/DX = 0.0 ! ! D3 D(7,1,6,14) 64.813 -DE/DX = 0.0 ! ! D4 D(7,1,6,15) 78.6484 -DE/DX = 0.0 ! ! D5 D(7,1,6,20) 78.2551 -DE/DX = 0.0 ! ! D6 D(6,1,7,3) -8.397 -DE/DX = 0.0 ! ! D7 D(6,1,7,8) 172.1488 -DE/DX = 0.0 ! ! D8 D(6,1,7,10) -78.6484 -DE/DX = 0.0 ! ! D9 D(6,1,7,11) -64.8131 -DE/DX = 0.0 ! ! D10 D(6,1,7,17) -78.2553 -DE/DX = 0.0 ! ! D11 D(4,2,3,5) -0.0001 -DE/DX = 0.0 ! ! D12 D(4,2,3,7) 156.2226 -DE/DX = 0.0 ! ! D13 D(4,2,3,10) -126.8844 -DE/DX = 0.0 ! ! D14 D(4,2,3,11) -102.8846 -DE/DX = 0.0 ! ! D15 D(4,2,3,12) -73.3277 -DE/DX = 0.0 ! ! D16 D(4,2,3,17) -104.2826 -DE/DX = 0.0 ! ! D17 D(4,2,3,18) -52.2266 -DE/DX = 0.0 ! ! D18 D(6,2,3,5) -156.2227 -DE/DX = 0.0 ! ! D19 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D20 D(6,2,3,10) 76.893 -DE/DX = 0.0 ! ! D21 D(6,2,3,11) 100.8927 -DE/DX = 0.0 ! ! D22 D(6,2,3,12) 130.4497 -DE/DX = 0.0 ! ! D23 D(6,2,3,17) 99.4948 -DE/DX = 0.0 ! ! D24 D(6,2,3,18) 151.5508 -DE/DX = 0.0 ! ! D25 D(13,2,3,5) 73.3275 -DE/DX = 0.0 ! ! D26 D(13,2,3,7) -130.4498 -DE/DX = 0.0 ! ! D27 D(13,2,3,10) -53.5568 -DE/DX = 0.0 ! ! D28 D(13,2,3,11) -29.557 -DE/DX = 0.0 ! ! D29 D(13,2,3,12) -0.0001 -DE/DX = 0.0 ! ! D30 D(13,2,3,17) -30.955 -DE/DX = 0.0 ! ! D31 D(13,2,3,18) 21.101 -DE/DX = 0.0 ! ! D32 D(14,2,3,5) 102.8844 -DE/DX = 0.0 ! ! D33 D(14,2,3,7) -100.8929 -DE/DX = 0.0 ! ! D34 D(14,2,3,10) -23.9999 -DE/DX = 0.0 ! ! D35 D(14,2,3,11) -0.0001 -DE/DX = 0.0 ! ! D36 D(14,2,3,12) 29.5568 -DE/DX = 0.0 ! ! D37 D(14,2,3,17) -1.3981 -DE/DX = 0.0 ! ! D38 D(14,2,3,18) 50.6579 -DE/DX = 0.0 ! ! D39 D(15,2,3,5) 126.8843 -DE/DX = 0.0 ! ! D40 D(15,2,3,7) -76.893 -DE/DX = 0.0 ! ! D41 D(15,2,3,10) -0.0001 -DE/DX = 0.0 ! ! D42 D(15,2,3,11) 23.9997 -DE/DX = 0.0 ! ! D43 D(15,2,3,12) 53.5567 -DE/DX = 0.0 ! ! D44 D(15,2,3,17) 22.6017 -DE/DX = 0.0 ! ! D45 D(15,2,3,18) 74.6578 -DE/DX = 0.0 ! ! D46 D(19,2,3,5) 52.2264 -DE/DX = 0.0 ! ! D47 D(19,2,3,7) -151.5509 -DE/DX = 0.0 ! ! D48 D(19,2,3,10) -74.6579 -DE/DX = 0.0 ! ! D49 D(19,2,3,11) -50.6582 -DE/DX = 0.0 ! ! D50 D(19,2,3,12) -21.1012 -DE/DX = 0.0 ! ! D51 D(19,2,3,17) -52.0561 -DE/DX = 0.0 ! ! D52 D(19,2,3,18) -0.0001 -DE/DX = 0.0 ! ! D53 D(20,2,3,5) 104.2823 -DE/DX = 0.0 ! ! D54 D(20,2,3,7) -99.495 -DE/DX = 0.0 ! ! D55 D(20,2,3,10) -22.602 -DE/DX = 0.0 ! ! D56 D(20,2,3,11) 1.3977 -DE/DX = 0.0 ! ! D57 D(20,2,3,12) 30.9547 -DE/DX = 0.0 ! ! D58 D(20,2,3,17) -0.0002 -DE/DX = 0.0 ! ! D59 D(20,2,3,18) 52.0558 -DE/DX = 0.0 ! ! D60 D(3,2,6,1) -5.0127 -DE/DX = 0.0 ! ! D61 D(3,2,6,9) 175.6003 -DE/DX = 0.0 ! ! D62 D(4,2,6,1) -163.0512 -DE/DX = 0.0 ! ! D63 D(4,2,6,9) 17.5618 -DE/DX = 0.0 ! ! D64 D(13,2,6,1) 102.1355 -DE/DX = 0.0 ! ! D65 D(13,2,6,9) -77.2516 -DE/DX = 0.0 ! ! D66 D(19,2,6,1) 127.9144 -DE/DX = 0.0 ! ! D67 D(19,2,6,9) -51.4727 -DE/DX = 0.0 ! ! D68 D(3,2,13,12) 0.0001 -DE/DX = 0.0 ! ! D69 D(3,2,13,22) 142.8192 -DE/DX = 0.0 ! ! D70 D(6,2,13,12) -114.7131 -DE/DX = 0.0 ! ! D71 D(6,2,13,22) 28.106 -DE/DX = 0.0 ! ! D72 D(15,2,13,12) -88.8891 -DE/DX = 0.0 ! ! D73 D(15,2,13,22) 53.9299 -DE/DX = 0.0 ! ! D74 D(20,2,13,12) -149.0349 -DE/DX = 0.0 ! ! D75 D(20,2,13,22) -6.2159 -DE/DX = 0.0 ! ! D76 D(3,2,15,10) 0.0001 -DE/DX = 0.0 ! ! D77 D(3,2,15,21) 122.9322 -DE/DX = 0.0 ! ! D78 D(4,2,15,10) 133.3383 -DE/DX = 0.0 ! ! D79 D(4,2,15,21) -103.7296 -DE/DX = 0.0 ! ! D80 D(13,2,15,10) 92.2339 -DE/DX = 0.0 ! ! D81 D(13,2,15,21) -144.8341 -DE/DX = 0.0 ! ! D82 D(19,2,15,10) 100.3715 -DE/DX = 0.0 ! ! D83 D(19,2,15,21) -136.6965 -DE/DX = 0.0 ! ! D84 D(20,2,15,10) 156.4715 -DE/DX = 0.0 ! ! D85 D(20,2,15,21) -80.5964 -DE/DX = 0.0 ! ! D86 D(2,3,7,1) 5.0127 -DE/DX = 0.0 ! ! D87 D(2,3,7,8) -175.6003 -DE/DX = 0.0 ! ! D88 D(5,3,7,1) 163.0512 -DE/DX = 0.0 ! ! D89 D(5,3,7,8) -17.5618 -DE/DX = 0.0 ! ! D90 D(12,3,7,1) -102.1356 -DE/DX = 0.0 ! ! D91 D(12,3,7,8) 77.2515 -DE/DX = 0.0 ! ! D92 D(18,3,7,1) -127.9145 -DE/DX = 0.0 ! ! D93 D(18,3,7,8) 51.4726 -DE/DX = 0.0 ! ! D94 D(2,3,10,15) 0.0001 -DE/DX = 0.0 ! ! D95 D(2,3,10,16) -122.932 -DE/DX = 0.0 ! ! D96 D(5,3,10,15) -133.3381 -DE/DX = 0.0 ! ! D97 D(5,3,10,16) 103.7298 -DE/DX = 0.0 ! ! D98 D(12,3,10,15) -92.2339 -DE/DX = 0.0 ! ! D99 D(12,3,10,16) 144.8341 -DE/DX = 0.0 ! ! D100 D(17,3,10,15) -156.4715 -DE/DX = 0.0 ! ! D101 D(17,3,10,16) 80.5964 -DE/DX = 0.0 ! ! D102 D(18,3,10,15) -100.3715 -DE/DX = 0.0 ! ! D103 D(18,3,10,16) 136.6964 -DE/DX = 0.0 ! ! D104 D(2,3,12,13) 0.0001 -DE/DX = 0.0 ! ! D105 D(2,3,12,23) -142.8185 -DE/DX = 0.0 ! ! D106 D(7,3,12,13) 114.7134 -DE/DX = 0.0 ! ! D107 D(7,3,12,23) -28.1053 -DE/DX = 0.0 ! ! D108 D(10,3,12,13) 88.8893 -DE/DX = 0.0 ! ! D109 D(10,3,12,23) -53.9294 -DE/DX = 0.0 ! ! D110 D(17,3,12,13) 149.035 -DE/DX = 0.0 ! ! D111 D(17,3,12,23) 6.2163 -DE/DX = 0.0 ! ! D112 D(2,4,13,14) 55.7546 -DE/DX = 0.0 ! ! D113 D(3,5,11,12) 115.4059 -DE/DX = 0.0 ! ! D114 D(1,6,14,4) -123.7332 -DE/DX = 0.0 ! ! D115 D(1,6,14,13) -89.0696 -DE/DX = 0.0 ! ! D116 D(9,6,14,4) 102.8451 -DE/DX = 0.0 ! ! D117 D(9,6,14,13) 137.5087 -DE/DX = 0.0 ! ! D118 D(1,6,15,10) -34.3624 -DE/DX = 0.0 ! ! D119 D(1,6,15,21) 84.8782 -DE/DX = 0.0 ! ! D120 D(9,6,15,10) -157.5803 -DE/DX = 0.0 ! ! D121 D(9,6,15,21) -38.3397 -DE/DX = 0.0 ! ! D122 D(20,6,15,10) 145.1983 -DE/DX = 0.0 ! ! D123 D(20,6,15,21) -95.5611 -DE/DX = 0.0 ! ! D124 D(14,6,20,2) -54.3059 -DE/DX = 0.0 ! ! D125 D(1,7,10,15) 34.3626 -DE/DX = 0.0 ! ! D126 D(1,7,10,16) -84.878 -DE/DX = 0.0 ! ! D127 D(8,7,10,15) 157.5805 -DE/DX = 0.0 ! ! D128 D(8,7,10,16) 38.3399 -DE/DX = 0.0 ! ! D129 D(17,7,10,15) -145.1983 -DE/DX = 0.0 ! ! D130 D(17,7,10,16) 95.5611 -DE/DX = 0.0 ! ! D131 D(1,7,11,5) 123.7332 -DE/DX = 0.0 ! ! D132 D(1,7,11,12) 89.0698 -DE/DX = 0.0 ! ! D133 D(8,7,11,5) -102.8452 -DE/DX = 0.0 ! ! D134 D(8,7,11,12) -137.5085 -DE/DX = 0.0 ! ! D135 D(11,7,17,3) 54.3058 -DE/DX = 0.0 ! ! D136 D(15,10,11,5) 67.4185 -DE/DX = 0.0 ! ! D137 D(15,10,11,12) -34.4109 -DE/DX = 0.0 ! ! D138 D(15,10,11,17) 169.0674 -DE/DX = 0.0 ! ! D139 D(16,10,11,5) -98.1528 -DE/DX = 0.0 ! ! D140 D(16,10,11,12) 160.0178 -DE/DX = 0.0 ! ! D141 D(16,10,11,17) 3.496 -DE/DX = 0.0 ! ! D142 D(3,10,15,2) -0.0001 -DE/DX = 0.0 ! ! D143 D(3,10,15,6) -29.1609 -DE/DX = 0.0 ! ! D144 D(3,10,15,14) 46.1024 -DE/DX = 0.0 ! ! D145 D(3,10,15,21) -119.5463 -DE/DX = 0.0 ! ! D146 D(7,10,15,2) 29.1608 -DE/DX = 0.0 ! ! D147 D(7,10,15,6) -0.0001 -DE/DX = 0.0 ! ! D148 D(7,10,15,14) 75.2633 -DE/DX = 0.0 ! ! D149 D(7,10,15,21) -90.3854 -DE/DX = 0.0 ! ! D150 D(11,10,15,2) -46.1025 -DE/DX = 0.0 ! ! D151 D(11,10,15,6) -75.2634 -DE/DX = 0.0 ! ! D152 D(11,10,15,14) -0.0001 -DE/DX = 0.0 ! ! D153 D(11,10,15,21) -165.6488 -DE/DX = 0.0 ! ! D154 D(16,10,15,2) 119.5462 -DE/DX = 0.0 ! ! D155 D(16,10,15,6) 90.3853 -DE/DX = 0.0 ! ! D156 D(16,10,15,14) 165.6487 -DE/DX = 0.0 ! ! D157 D(16,10,15,21) 0.0 -DE/DX = 0.0 ! ! D158 D(7,11,12,13) -66.2171 -DE/DX = 0.0 ! ! D159 D(7,11,12,18) 58.6567 -DE/DX = 0.0 ! ! D160 D(7,11,12,23) 174.5027 -DE/DX = 0.0 ! ! D161 D(10,11,12,13) 32.3772 -DE/DX = 0.0 ! ! D162 D(10,11,12,18) 157.251 -DE/DX = 0.0 ! ! D163 D(10,11,12,23) -86.903 -DE/DX = 0.0 ! ! D164 D(17,11,12,13) -170.5196 -DE/DX = 0.0 ! ! D165 D(17,11,12,18) -45.6458 -DE/DX = 0.0 ! ! D166 D(17,11,12,23) 70.2002 -DE/DX = 0.0 ! ! D167 D(3,12,13,2) -0.0001 -DE/DX = 0.0 ! ! D168 D(3,12,13,4) 17.8232 -DE/DX = 0.0 ! ! D169 D(3,12,13,14) -48.4103 -DE/DX = 0.0 ! ! D170 D(3,12,13,19) 76.23 -DE/DX = 0.0 ! ! D171 D(3,12,13,22) -166.5556 -DE/DX = 0.0 ! ! D172 D(5,12,13,2) -17.8234 -DE/DX = 0.0 ! ! D173 D(5,12,13,4) -0.0001 -DE/DX = 0.0 ! ! D174 D(5,12,13,14) -66.2336 -DE/DX = 0.0 ! ! D175 D(5,12,13,19) 58.4066 -DE/DX = 0.0 ! ! D176 D(5,12,13,22) 175.621 -DE/DX = 0.0 ! ! D177 D(11,12,13,2) 48.4101 -DE/DX = 0.0 ! ! D178 D(11,12,13,4) 66.2334 -DE/DX = 0.0 ! ! D179 D(11,12,13,14) -0.0001 -DE/DX = 0.0 ! ! D180 D(11,12,13,19) 124.6401 -DE/DX = 0.0 ! ! D181 D(11,12,13,22) -118.1455 -DE/DX = 0.0 ! ! D182 D(18,12,13,2) -76.2302 -DE/DX = 0.0 ! ! D183 D(18,12,13,4) -58.4069 -DE/DX = 0.0 ! ! D184 D(18,12,13,14) -124.6404 -DE/DX = 0.0 ! ! D185 D(18,12,13,19) -0.0001 -DE/DX = 0.0 ! ! D186 D(18,12,13,22) 117.2143 -DE/DX = 0.0 ! ! D187 D(23,12,13,2) 166.5554 -DE/DX = 0.0 ! ! D188 D(23,12,13,4) -175.6213 -DE/DX = 0.0 ! ! D189 D(23,12,13,14) 118.1452 -DE/DX = 0.0 ! ! D190 D(23,12,13,19) -117.2145 -DE/DX = 0.0 ! ! D191 D(23,12,13,22) -0.0001 -DE/DX = 0.0 ! ! D192 D(12,13,14,6) 66.2172 -DE/DX = 0.0 ! ! D193 D(12,13,14,15) -32.377 -DE/DX = 0.0 ! ! D194 D(12,13,14,20) 170.5198 -DE/DX = 0.0 ! ! D195 D(19,13,14,6) -58.6567 -DE/DX = 0.0 ! ! D196 D(19,13,14,15) -157.2508 -DE/DX = 0.0 ! ! D197 D(19,13,14,20) 45.646 -DE/DX = 0.0 ! ! D198 D(22,13,14,6) -174.5026 -DE/DX = 0.0 ! ! D199 D(22,13,14,15) 86.9032 -DE/DX = 0.0 ! ! D200 D(22,13,14,20) -70.2 -DE/DX = 0.0 ! ! D201 D(4,14,15,10) -67.4186 -DE/DX = 0.0 ! ! D202 D(4,14,15,21) 98.1527 -DE/DX = 0.0 ! ! D203 D(13,14,15,10) 34.4109 -DE/DX = 0.0 ! ! D204 D(13,14,15,21) -160.0178 -DE/DX = 0.0 ! ! D205 D(20,14,15,10) -169.0674 -DE/DX = 0.0 ! ! D206 D(20,14,15,21) -3.496 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.002659 0.000468 -0.351858 2 6 0 -0.345228 0.684776 1.085901 3 6 0 -0.345375 -0.685400 1.085328 4 1 0 0.058998 1.324525 1.835382 5 1 0 0.058714 -1.325863 1.834272 6 6 0 -1.455674 1.147091 0.222270 7 6 0 -1.455921 -1.146754 0.221310 8 8 0 -1.869062 -2.239647 -0.013481 9 8 0 -1.868581 2.240269 -0.011606 10 6 0 0.817247 -0.697476 -1.434132 11 6 0 1.253772 -1.360088 -0.316391 12 6 0 2.377733 -0.780459 0.522748 13 6 0 2.377901 0.779716 0.523405 14 6 0 1.254067 1.360294 -0.315248 15 6 0 0.817398 0.698716 -1.433546 16 1 0 0.272879 -1.225096 -2.192333 17 1 0 1.092951 -2.419211 -0.239423 18 1 0 2.340742 -1.169859 1.531222 19 1 0 2.340992 1.168274 1.532207 20 1 0 1.093475 2.419386 -0.237390 21 1 0 0.273146 1.227090 -2.191303 22 1 0 3.308062 1.128992 0.087528 23 1 0 3.307818 -1.129567 0.086574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.298371 0.000000 3 C 2.298371 1.370176 0.000000 4 H 3.284444 1.065081 2.183093 0.000000 5 H 3.284444 2.183093 1.065081 2.650389 0.000000 6 C 1.394116 1.480772 2.309904 2.219874 3.317744 7 C 1.394117 2.309904 1.480772 3.317743 2.219874 8 O 2.269463 3.476056 2.438173 4.454103 2.822323 9 O 2.269463 2.438173 3.476056 2.822323 4.454103 10 C 3.100051 3.100409 2.774800 3.918310 3.413606 11 C 3.529407 2.950372 2.230984 3.642082 2.460627 12 C 4.534603 3.143020 2.782238 3.395659 2.719451 13 C 4.534603 2.782238 3.143017 2.719451 3.395654 14 C 3.529410 2.230983 2.950371 2.460625 3.642079 15 C 3.100052 2.774799 3.100410 3.413604 3.918310 16 H 3.172921 3.844020 3.378842 4.771666 4.033555 17 H 3.930685 3.668729 2.613397 4.403343 2.562277 18 H 4.876555 3.294300 2.765637 3.394234 2.307343 19 H 4.876554 2.765634 3.294294 2.307342 3.394224 20 H 3.930689 2.613396 3.668728 2.562274 4.403340 21 H 3.172925 3.378840 3.844021 4.033552 4.771667 22 H 5.447053 3.813215 4.199431 3.694543 4.431218 23 H 5.447052 4.199433 3.813215 4.431222 3.694544 6 7 8 9 10 6 C 0.000000 7 C 2.293845 0.000000 8 O 3.420009 1.191734 0.000000 9 O 1.191734 3.420009 4.479917 0.000000 10 C 3.363372 2.847741 3.407755 4.227009 0.000000 11 C 3.730577 2.770753 3.258446 4.775412 1.370750 12 C 4.301250 3.862893 4.522393 5.238466 2.504274 13 C 3.862894 4.301249 5.238464 4.522396 2.906836 14 C 2.770754 3.730578 4.775413 3.258449 2.382673 15 C 2.847741 3.363374 4.227012 3.407754 1.396193 16 H 3.800720 2.969943 3.219414 4.620625 1.072188 17 H 4.407625 2.885856 2.976040 5.525697 2.113696 18 H 4.636204 4.016348 4.610098 5.632734 3.367122 19 H 4.016349 4.636200 5.632728 4.610101 3.821255 20 H 2.885860 4.407627 5.525699 2.976044 3.350123 21 H 2.969942 3.800725 4.620632 3.219411 2.138530 22 H 4.765676 5.281330 6.177422 5.295508 3.443196 23 H 5.281330 4.765675 5.295505 6.177423 2.949949 11 12 13 14 15 11 C 0.000000 12 C 1.517700 0.000000 13 C 2.558845 1.560176 0.000000 14 C 2.720382 2.558845 1.517700 0.000000 15 C 2.382673 2.906835 2.504274 1.370750 0.000000 16 H 2.121210 3.464070 3.978143 3.342217 2.138530 17 H 1.074024 2.217448 3.530742 3.783697 3.350123 18 H 2.152061 1.081675 2.194976 3.315416 3.821256 19 H 3.315415 2.194976 1.081675 2.152060 3.367122 20 H 3.783697 3.530742 2.217448 1.074024 2.113696 21 H 3.342217 3.978143 3.464070 2.121210 1.072188 22 H 3.252503 2.168163 1.084980 2.105855 2.949951 23 H 2.105855 1.084980 2.168163 3.252501 3.443193 16 17 18 19 20 16 H 0.000000 17 H 2.431520 0.000000 18 H 4.259574 2.500609 0.000000 19 H 4.886461 4.191220 2.338133 0.000000 20 H 4.216329 4.838597 4.191222 2.500610 0.000000 21 H 2.452186 4.216329 4.886462 4.259574 2.431519 22 H 4.466747 4.195635 2.881783 1.738926 2.583619 23 H 3.796499 2.583620 1.738927 2.881784 4.195633 21 22 23 21 H 0.000000 22 H 3.796500 0.000000 23 H 4.466744 2.258559 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.002658 0.000001 0.351930 2 6 0 -0.345344 -0.685088 -1.085593 3 6 0 -0.345343 0.685088 -1.085593 4 1 0 0.058790 -1.325195 -1.834817 5 1 0 0.058792 1.325194 -1.834817 6 6 0 -1.455814 -1.146922 -0.221735 7 6 0 -1.455813 1.146923 -0.221735 8 8 0 -1.868830 2.239959 0.012611 9 8 0 -1.868832 -2.239958 0.012612 10 6 0 0.817356 0.698094 1.433827 11 6 0 1.253919 1.360190 0.315795 12 6 0 2.377792 0.780089 -0.523136 13 6 0 2.377792 -0.780087 -0.523139 14 6 0 1.253921 -1.360192 0.315791 15 6 0 0.817357 -0.698099 1.433825 16 1 0 0.273068 1.226089 2.191823 17 1 0 1.093209 2.419298 0.238388 18 1 0 2.340813 1.169070 -1.531771 19 1 0 2.340810 -1.169063 -1.531777 20 1 0 1.093212 -2.419299 0.238381 21 1 0 0.273071 -1.226097 2.191820 22 1 0 3.307929 -1.129280 -0.087144 23 1 0 3.307928 1.129280 -0.087137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366212 0.8949699 0.6725061 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52169 -20.46632 -20.46587 -11.35041 -11.34947 Alpha occ. eigenvalues -- -11.22471 -11.22391 -11.22312 -11.22287 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19491 -11.19452 -1.50187 -1.43502 Alpha occ. eigenvalues -- -1.38486 -1.18286 -1.11699 -1.05029 -1.04825 Alpha occ. eigenvalues -- -0.94032 -0.88085 -0.85107 -0.83643 -0.79765 Alpha occ. eigenvalues -- -0.73421 -0.69780 -0.69369 -0.68645 -0.65462 Alpha occ. eigenvalues -- -0.65386 -0.63350 -0.61813 -0.61790 -0.60770 Alpha occ. eigenvalues -- -0.57951 -0.57134 -0.55916 -0.53480 -0.51227 Alpha occ. eigenvalues -- -0.50144 -0.48347 -0.46608 -0.45949 -0.43660 Alpha occ. eigenvalues -- -0.36231 -0.32442 Alpha virt. eigenvalues -- 0.07336 0.09471 0.18752 0.22031 0.23632 Alpha virt. eigenvalues -- 0.26849 0.27711 0.28221 0.31404 0.32338 Alpha virt. eigenvalues -- 0.32821 0.32987 0.36296 0.36592 0.36869 Alpha virt. eigenvalues -- 0.38871 0.41148 0.41332 0.42257 0.45864 Alpha virt. eigenvalues -- 0.47901 0.48368 0.56226 0.57575 0.64966 Alpha virt. eigenvalues -- 0.66601 0.68662 0.70561 0.84614 0.86098 Alpha virt. eigenvalues -- 0.87236 0.92484 0.93679 0.94054 0.96625 Alpha virt. eigenvalues -- 0.96727 0.99867 1.00622 1.02604 1.03192 Alpha virt. eigenvalues -- 1.05228 1.09012 1.09029 1.10978 1.13459 Alpha virt. eigenvalues -- 1.15772 1.16328 1.17332 1.20258 1.23271 Alpha virt. eigenvalues -- 1.27395 1.27413 1.27708 1.29188 1.30510 Alpha virt. eigenvalues -- 1.31568 1.34019 1.35603 1.36656 1.38070 Alpha virt. eigenvalues -- 1.39621 1.41431 1.45458 1.49113 1.52615 Alpha virt. eigenvalues -- 1.59567 1.62064 1.69681 1.73427 1.77575 Alpha virt. eigenvalues -- 1.83151 1.87391 1.91083 1.91430 1.94419 Alpha virt. eigenvalues -- 1.94515 1.99510 2.03817 2.04683 2.09434 Alpha virt. eigenvalues -- 2.14131 2.16332 2.42470 2.46501 2.52187 Alpha virt. eigenvalues -- 2.61843 3.24363 3.57054 3.76554 3.94608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.630487 -0.106654 -0.106654 0.001387 0.001387 0.189929 2 C -0.106654 6.011318 0.177632 0.388045 -0.024389 0.140803 3 C -0.106654 0.177632 6.011318 -0.024389 0.388045 -0.071517 4 H 0.001387 0.388045 -0.024389 0.374429 -0.000081 -0.022230 5 H 0.001387 -0.024389 0.388045 -0.000081 0.374429 0.002091 6 C 0.189929 0.140803 -0.071517 -0.022230 0.002091 4.384227 7 C 0.189929 -0.071517 0.140803 0.002091 -0.022230 -0.082751 8 O -0.045231 0.003746 -0.083328 -0.000002 -0.000965 -0.001265 9 O -0.045231 -0.083328 0.003746 -0.000965 -0.000002 0.576629 10 C 0.002773 -0.030406 -0.016645 0.000050 0.000214 0.002642 11 C -0.000999 -0.020853 0.047421 0.000754 -0.009062 0.001843 12 C -0.000012 -0.005436 -0.031936 -0.000225 -0.001202 -0.000004 13 C -0.000012 -0.031936 -0.005436 -0.001202 -0.000225 0.000390 14 C -0.000999 0.047421 -0.020853 -0.009062 0.000754 -0.016328 15 C 0.002773 -0.016645 -0.030406 0.000214 0.000050 -0.021877 16 H -0.000208 -0.000164 0.000985 0.000000 -0.000006 0.000058 17 H 0.000036 0.000593 -0.011958 -0.000007 -0.000102 -0.000045 18 H 0.000000 0.001097 -0.003352 -0.000145 0.002415 0.000000 19 H 0.000000 -0.003352 0.001097 0.002415 -0.000145 0.000055 20 H 0.000036 -0.011958 0.000593 -0.000102 -0.000007 0.001455 21 H -0.000208 0.000985 -0.000164 -0.000006 0.000000 0.000659 22 H 0.000000 0.001583 0.000032 0.000019 0.000008 -0.000021 23 H 0.000000 0.000032 0.001583 0.000008 0.000019 0.000002 7 8 9 10 11 12 1 O 0.189929 -0.045231 -0.045231 0.002773 -0.000999 -0.000012 2 C -0.071517 0.003746 -0.083328 -0.030406 -0.020853 -0.005436 3 C 0.140803 -0.083328 0.003746 -0.016645 0.047421 -0.031936 4 H 0.002091 -0.000002 -0.000965 0.000050 0.000754 -0.000225 5 H -0.022230 -0.000965 -0.000002 0.000214 -0.009062 -0.001202 6 C -0.082751 -0.001265 0.576629 0.002642 0.001843 -0.000004 7 C 4.384227 0.576629 -0.001265 -0.021877 -0.016328 0.000390 8 O 0.576629 8.142073 -0.000001 -0.001948 -0.001872 0.000014 9 O -0.001265 -0.000001 8.142073 0.000119 0.000004 0.000000 10 C -0.021877 -0.001948 0.000119 5.308965 0.439874 -0.103344 11 C -0.016328 -0.001872 0.000004 0.439874 5.483374 0.266993 12 C 0.000390 0.000014 0.000000 -0.103344 0.266993 5.441402 13 C -0.000004 0.000000 0.000014 0.010143 -0.062007 0.231155 14 C 0.001843 0.000004 -0.001872 -0.108417 -0.041159 -0.062007 15 C 0.002642 0.000119 -0.001948 0.407286 -0.108417 0.010143 16 H 0.000659 0.000295 0.000000 0.401367 -0.035671 0.001771 17 H 0.001455 0.002106 0.000000 -0.037540 0.395520 -0.031457 18 H 0.000055 0.000001 0.000000 0.003980 -0.046018 0.387063 19 H 0.000000 0.000000 0.000001 -0.000346 0.002997 -0.037066 20 H -0.000045 0.000000 0.002106 0.003348 0.000054 0.002133 21 H 0.000058 0.000000 0.000295 -0.032207 0.002503 0.000025 22 H 0.000002 0.000000 0.000000 0.000042 0.003450 -0.042564 23 H -0.000021 0.000000 0.000000 -0.001002 -0.051852 0.396792 13 14 15 16 17 18 1 O -0.000012 -0.000999 0.002773 -0.000208 0.000036 0.000000 2 C -0.031936 0.047421 -0.016645 -0.000164 0.000593 0.001097 3 C -0.005436 -0.020853 -0.030406 0.000985 -0.011958 -0.003352 4 H -0.001202 -0.009062 0.000214 0.000000 -0.000007 -0.000145 5 H -0.000225 0.000754 0.000050 -0.000006 -0.000102 0.002415 6 C 0.000390 -0.016328 -0.021877 0.000058 -0.000045 0.000000 7 C -0.000004 0.001843 0.002642 0.000659 0.001455 0.000055 8 O 0.000000 0.000004 0.000119 0.000295 0.002106 0.000001 9 O 0.000014 -0.001872 -0.001948 0.000000 0.000000 0.000000 10 C 0.010143 -0.108417 0.407286 0.401367 -0.037540 0.003980 11 C -0.062007 -0.041159 -0.108417 -0.035671 0.395520 -0.046018 12 C 0.231155 -0.062007 0.010143 0.001771 -0.031457 0.387063 13 C 5.441402 0.266993 -0.103344 0.000025 0.002133 -0.037066 14 C 0.266993 5.483373 0.439874 0.002503 0.000054 0.002997 15 C -0.103344 0.439874 5.308966 -0.032207 0.003348 -0.000346 16 H 0.000025 0.002503 -0.032207 0.395685 -0.001859 -0.000021 17 H 0.002133 0.000054 0.003348 -0.001859 0.412476 -0.000993 18 H -0.037066 0.002997 -0.000346 -0.000021 -0.000993 0.495920 19 H 0.387063 -0.046018 0.003980 0.000001 -0.000045 -0.004337 20 H -0.031457 0.395520 -0.037540 -0.000031 0.000001 -0.000045 21 H 0.001771 -0.035671 0.401367 -0.001394 -0.000031 0.000001 22 H 0.396792 -0.051852 -0.001002 -0.000005 -0.000017 0.002062 23 H -0.042564 0.003450 0.000042 -0.000041 -0.001020 -0.026087 19 20 21 22 23 1 O 0.000000 0.000036 -0.000208 0.000000 0.000000 2 C -0.003352 -0.011958 0.000985 0.001583 0.000032 3 C 0.001097 0.000593 -0.000164 0.000032 0.001583 4 H 0.002415 -0.000102 -0.000006 0.000019 0.000008 5 H -0.000145 -0.000007 0.000000 0.000008 0.000019 6 C 0.000055 0.001455 0.000659 -0.000021 0.000002 7 C 0.000000 -0.000045 0.000058 0.000002 -0.000021 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000001 0.002106 0.000295 0.000000 0.000000 10 C -0.000346 0.003348 -0.032207 0.000042 -0.001002 11 C 0.002997 0.000054 0.002503 0.003450 -0.051852 12 C -0.037066 0.002133 0.000025 -0.042564 0.396792 13 C 0.387063 -0.031457 0.001771 0.396792 -0.042564 14 C -0.046018 0.395520 -0.035671 -0.051852 0.003450 15 C 0.003980 -0.037540 0.401367 -0.001002 0.000042 16 H 0.000001 -0.000031 -0.001394 -0.000005 -0.000041 17 H -0.000045 0.000001 -0.000031 -0.000017 -0.001020 18 H -0.004337 -0.000045 0.000001 0.002062 -0.026087 19 H 0.495920 -0.000993 -0.000021 -0.026087 0.002062 20 H -0.000993 0.412476 -0.001859 -0.001020 -0.000017 21 H -0.000021 -0.001859 0.395685 -0.000041 -0.000005 22 H -0.026087 -0.001020 -0.000041 0.473364 -0.005572 23 H 0.002062 -0.000017 -0.000005 -0.005572 0.473364 Mulliken atomic charges: 1 1 O -0.712532 2 C -0.366617 3 C -0.366617 4 H 0.289007 5 H 0.289006 6 C 0.915254 7 C 0.915254 8 O -0.590378 9 O -0.590378 10 C -0.227073 11 C -0.250550 12 C -0.422629 13 C -0.422629 14 C -0.250550 15 C -0.227074 16 H 0.268257 17 H 0.267351 18 H 0.222818 19 H 0.222818 20 H 0.267351 21 H 0.268257 22 H 0.250825 23 H 0.250825 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.712532 2 C -0.077610 3 C -0.077611 6 C 0.915254 7 C 0.915254 8 O -0.590378 9 O -0.590378 10 C 0.041184 11 C 0.016802 12 C 0.051014 13 C 0.051014 14 C 0.016802 15 C 0.041184 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1863.6106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3206 Y= 0.0000 Z= -2.2654 Tot= 6.7143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1150 YY= -85.0860 ZZ= -71.4835 XY= 0.0000 XZ= 0.4993 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5535 YY= -4.5245 ZZ= 9.0780 XY= 0.0000 XZ= 0.4993 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.1268 YYY= 0.0000 ZZZ= 0.4077 XYY= 31.8130 XXY= 0.0000 XXZ= -12.6544 XZZ= -9.4477 YZZ= 0.0000 YYZ= -2.8852 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.7307 YYYY= -860.8833 ZZZZ= -368.3738 XXXY= -0.0001 XXXZ= 4.7152 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -24.6948 ZZZY= 0.0000 XXYY= -394.5576 XXZZ= -276.8416 YYZZ= -179.7767 XXYZ= 0.0000 YYXZ= -2.3086 ZZXY= 0.0000 N-N= 8.246802581286D+02 E-N=-3.066512139520D+03 KE= 6.044487493689D+02 1\1\GINC-CX1-7-36-2\FTS\RHF\3-21G\C10H10O3\SCAN-USER-1\15-Mar-2013\0\\ # opt=(calcfc,ts) hf/3-21g geom=connectivity\\Title Card Required\\0,1 \O,-2.002659318,0.0004675751,-0.3518577633\C,-0.3452276547,0.684776094 3,1.085901463\C,-0.3453747433,-0.6854000249,1.0853278324\H,0.058997541 7,1.3245252182,1.8353815889\H,0.0587137977,-1.3258631356,1.8342716592\ C,-1.4556744543,1.1470909354,0.2222703089\C,-1.4559207364,-1.146753514 ,0.2213103785\O,-1.8690619757,-2.239647139,-0.0134806855\O,-1.86858103 08,2.2402694273,-0.0116056867\C,0.8172465864,-0.6974764294,-1.43413227 4\C,1.2537723799,-1.3600880231,-0.3163908571\C,2.377733492,-0.78045924 58,0.5227479958\C,2.3779013694,0.7797164369,0.5234050011\C,1.254067008 2,1.3602936828,-0.3152478458\C,0.817398323,0.698716111,-1.4335458491\H ,0.2728790544,-1.2250957363,-2.1923330468\H,1.0929505978,-2.4192105758 ,-0.2394225083\H,2.3407424617,-1.1698585803,1.5312219963\H,2.340991710 9,1.1682741943,1.5322065113\H,1.0934751303,2.4193860894,-0.2373901093\ H,0.2731459125,1.2270904232,-2.1913033665\H,3.3080623167,1.1289916174, 0.0875277979\H,3.3078182305,-1.1295674013,0.086574459\\Version=EM64L-G 09RevC.01\State=1-A\HF=-605.6103682\RMSD=4.628e-09\RMSF=3.604e-08\Dipo le=2.4867306,-0.0006395,0.8912017\Quadrupole=-3.3854526,-3.3638359,6.7 492885,0.0001572,-0.3709275,-0.0041908\PG=C01 [X(C10H10O3)]\\@ BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES. Job cpu time: 0 days 0 hours 2 minutes 41.6 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 12:28:22 2013.