Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402157/Gau-25284.inp" -scrdir="/scratch/webmo-13362/402157/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25285. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 15-Aug-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- C11H12O2 cis fail ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 10 B14 11 A13 12 D12 0 H 15 B15 10 A14 11 D13 0 H 14 B16 15 A15 10 D14 0 H 13 B17 14 A16 15 D15 0 H 12 B18 13 A17 14 D16 0 H 11 B19 10 A18 15 D17 0 H 9 B20 10 A19 11 D18 0 H 8 B21 9 A20 10 D19 0 O 7 B22 8 A21 9 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 Variables: B1 1.53898 B2 1.08999 B3 1.12006 B4 1.12006 B5 1.49999 B6 1.49999 B7 1.53999 B8 1.30899 B9 1.54 B10 1.42449 B11 1.4245 B12 1.42449 B13 1.42449 B14 1.42449 B15 1.08999 B16 1.08999 B17 1.09 B18 1.08999 B19 1.08999 B20 1.08999 B21 1.09 B22 1.275 B23 1.10701 B24 1.10701 A1 109.49378 A2 107.1565 A3 107.1565 A4 109.49378 A5 119.99948 A6 119.99948 A7 119.99948 A8 120.00029 A9 120.00023 A10 120.00023 A11 120.00029 A12 119.99948 A13 119.99948 A14 119.99948 A15 120.00029 A16 120.00023 A17 119.99948 A18 119.99948 A19 120.00023 A20 120.00029 A21 120.00023 A22 107.36519 A23 107.36519 D1 117.75973 D2 -117.75973 D3 180. D4 180. D5 180. D6 180. D7 0. D8 0. D9 -180. D10 0. D11 0. D12 0. D13 180. D14 -180. D15 -180. D16 180. D17 180. D18 -180. D19 180. D20 0. D21 61.8494 D22 -61.8494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.539 estimate D2E/DX2 ! ! R2 R(1,6) 1.5 estimate D2E/DX2 ! ! R3 R(1,24) 1.107 estimate D2E/DX2 ! ! R4 R(1,25) 1.107 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.1201 estimate D2E/DX2 ! ! R7 R(2,5) 1.1201 estimate D2E/DX2 ! ! R8 R(6,7) 1.5 estimate D2E/DX2 ! ! R9 R(7,8) 1.54 estimate D2E/DX2 ! ! R10 R(7,23) 1.275 estimate D2E/DX2 ! ! R11 R(8,9) 1.309 estimate D2E/DX2 ! ! R12 R(8,22) 1.09 estimate D2E/DX2 ! ! R13 R(9,10) 1.54 estimate D2E/DX2 ! ! R14 R(9,21) 1.09 estimate D2E/DX2 ! ! R15 R(10,11) 1.4245 estimate D2E/DX2 ! ! R16 R(10,15) 1.4245 estimate D2E/DX2 ! ! R17 R(11,12) 1.4245 estimate D2E/DX2 ! ! R18 R(11,20) 1.09 estimate D2E/DX2 ! ! R19 R(12,13) 1.4245 estimate D2E/DX2 ! ! R20 R(12,19) 1.09 estimate D2E/DX2 ! ! R21 R(13,14) 1.4245 estimate D2E/DX2 ! ! R22 R(13,18) 1.09 estimate D2E/DX2 ! ! R23 R(14,15) 1.4245 estimate D2E/DX2 ! ! R24 R(14,17) 1.09 estimate D2E/DX2 ! ! R25 R(15,16) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4938 estimate D2E/DX2 ! ! A2 A(2,1,24) 107.3652 estimate D2E/DX2 ! ! A3 A(2,1,25) 107.3652 estimate D2E/DX2 ! ! A4 A(6,1,24) 108.9582 estimate D2E/DX2 ! ! A5 A(6,1,25) 108.9582 estimate D2E/DX2 ! ! A6 A(24,1,25) 114.6028 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4938 estimate D2E/DX2 ! ! A8 A(1,2,4) 107.1565 estimate D2E/DX2 ! ! A9 A(1,2,5) 107.1565 estimate D2E/DX2 ! ! A10 A(3,2,4) 108.729 estimate D2E/DX2 ! ! A11 A(3,2,5) 108.729 estimate D2E/DX2 ! ! A12 A(4,2,5) 115.4581 estimate D2E/DX2 ! ! A13 A(1,6,7) 119.9995 estimate D2E/DX2 ! ! A14 A(6,7,8) 119.9995 estimate D2E/DX2 ! ! A15 A(6,7,23) 120.0003 estimate D2E/DX2 ! ! A16 A(8,7,23) 120.0002 estimate D2E/DX2 ! ! A17 A(7,8,9) 119.9995 estimate D2E/DX2 ! ! A18 A(7,8,22) 120.0002 estimate D2E/DX2 ! ! A19 A(9,8,22) 120.0003 estimate D2E/DX2 ! ! A20 A(8,9,10) 120.0003 estimate D2E/DX2 ! ! A21 A(8,9,21) 119.9995 estimate D2E/DX2 ! ! A22 A(10,9,21) 120.0002 estimate D2E/DX2 ! ! A23 A(9,10,11) 120.0002 estimate D2E/DX2 ! ! A24 A(9,10,15) 120.0003 estimate D2E/DX2 ! ! A25 A(11,10,15) 119.9995 estimate D2E/DX2 ! ! A26 A(10,11,12) 120.0002 estimate D2E/DX2 ! ! A27 A(10,11,20) 119.9995 estimate D2E/DX2 ! ! A28 A(12,11,20) 120.0003 estimate D2E/DX2 ! ! A29 A(11,12,13) 120.0003 estimate D2E/DX2 ! ! A30 A(11,12,19) 120.0002 estimate D2E/DX2 ! ! A31 A(13,12,19) 119.9995 estimate D2E/DX2 ! ! A32 A(12,13,14) 119.9995 estimate D2E/DX2 ! ! A33 A(12,13,18) 120.0003 estimate D2E/DX2 ! ! A34 A(14,13,18) 120.0002 estimate D2E/DX2 ! ! A35 A(13,14,15) 120.0002 estimate D2E/DX2 ! ! A36 A(13,14,17) 119.9995 estimate D2E/DX2 ! ! A37 A(15,14,17) 120.0003 estimate D2E/DX2 ! ! A38 A(10,15,14) 120.0003 estimate D2E/DX2 ! ! A39 A(10,15,16) 119.9995 estimate D2E/DX2 ! ! A40 A(14,15,16) 120.0002 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -62.2403 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 62.2403 estimate D2E/DX2 ! ! D4 D(24,1,2,3) 61.8494 estimate D2E/DX2 ! ! D5 D(24,1,2,4) 179.6091 estimate D2E/DX2 ! ! D6 D(24,1,2,5) -55.9103 estimate D2E/DX2 ! ! D7 D(25,1,2,3) -61.8494 estimate D2E/DX2 ! ! D8 D(25,1,2,4) 55.9103 estimate D2E/DX2 ! ! D9 D(25,1,2,5) -179.6091 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D11 D(24,1,6,7) -62.8468 estimate D2E/DX2 ! ! D12 D(25,1,6,7) 62.8468 estimate D2E/DX2 ! ! D13 D(1,6,7,8) 180.0 estimate D2E/DX2 ! ! D14 D(1,6,7,23) 0.0 estimate D2E/DX2 ! ! D15 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D16 D(6,7,8,22) 0.0 estimate D2E/DX2 ! ! D17 D(23,7,8,9) 0.0 estimate D2E/DX2 ! ! D18 D(23,7,8,22) 180.0 estimate D2E/DX2 ! ! D19 D(7,8,9,10) 0.0 estimate D2E/DX2 ! ! D20 D(7,8,9,21) 180.0 estimate D2E/DX2 ! ! D21 D(22,8,9,10) 180.0 estimate D2E/DX2 ! ! D22 D(22,8,9,21) 0.0 estimate D2E/DX2 ! ! D23 D(8,9,10,11) 0.0 estimate D2E/DX2 ! ! D24 D(8,9,10,15) 180.0 estimate D2E/DX2 ! ! D25 D(21,9,10,11) 180.0 estimate D2E/DX2 ! ! D26 D(21,9,10,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,10,11,12) 180.0 estimate D2E/DX2 ! ! D28 D(9,10,11,20) 0.0 estimate D2E/DX2 ! ! D29 D(15,10,11,12) 0.0 estimate D2E/DX2 ! ! D30 D(15,10,11,20) 180.0 estimate D2E/DX2 ! ! D31 D(9,10,15,14) 180.0 estimate D2E/DX2 ! ! D32 D(9,10,15,16) 0.0 estimate D2E/DX2 ! ! D33 D(11,10,15,14) 0.0 estimate D2E/DX2 ! ! D34 D(11,10,15,16) 180.0 estimate D2E/DX2 ! ! D35 D(10,11,12,13) 0.0 estimate D2E/DX2 ! ! D36 D(10,11,12,19) -180.0 estimate D2E/DX2 ! ! D37 D(20,11,12,13) 180.0 estimate D2E/DX2 ! ! D38 D(20,11,12,19) 0.0 estimate D2E/DX2 ! ! D39 D(11,12,13,14) 0.0 estimate D2E/DX2 ! ! D40 D(11,12,13,18) 180.0 estimate D2E/DX2 ! ! D41 D(19,12,13,14) 180.0 estimate D2E/DX2 ! ! D42 D(19,12,13,18) 0.0 estimate D2E/DX2 ! ! D43 D(12,13,14,15) 0.0 estimate D2E/DX2 ! ! D44 D(12,13,14,17) 180.0 estimate D2E/DX2 ! ! D45 D(18,13,14,15) 180.0 estimate D2E/DX2 ! ! D46 D(18,13,14,17) 0.0 estimate D2E/DX2 ! ! D47 D(13,14,15,10) 0.0 estimate D2E/DX2 ! ! D48 D(13,14,15,16) 180.0 estimate D2E/DX2 ! ! D49 D(17,14,15,10) 180.0 estimate D2E/DX2 ! ! D50 D(17,14,15,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 125 maximum allowed number of steps= 150. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.538981 3 1 0 1.027510 0.000000 1.902715 4 1 0 -0.498471 0.947048 1.869379 5 1 0 -0.498471 -0.947048 1.869379 6 8 0 -1.414005 0.000000 -0.500553 7 6 0 -1.687503 0.000000 -1.975396 8 6 0 -3.139215 0.000000 -2.489297 9 6 0 -3.377887 0.000000 -3.776344 10 6 0 -2.206967 0.000000 -4.776617 11 6 0 -0.864133 0.000000 -4.301259 12 6 0 0.218968 0.000000 -5.226511 13 6 0 -0.040764 0.000000 -6.627121 14 6 0 -1.383597 0.000000 -7.102479 15 6 0 -2.466699 0.000000 -6.177227 16 1 0 -3.494209 0.000000 -6.540962 17 1 0 -1.582339 0.000000 -8.174199 18 1 0 0.788005 0.000000 -7.335106 19 1 0 1.246478 0.000000 -4.862776 20 1 0 -0.665391 0.000000 -3.229539 21 1 0 -4.405398 0.000000 -4.140079 22 1 0 -3.967983 0.000000 -1.781312 23 8 0 -0.718072 0.000000 -2.803544 24 1 0 0.498471 -0.931573 -0.330399 25 1 0 0.498471 0.931573 -0.330399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538981 0.000000 3 H 2.162430 1.089991 0.000000 4 H 2.154055 1.120061 1.796283 0.000000 5 H 2.154055 1.120061 1.796283 1.894096 0.000000 6 O 1.499988 2.481755 3.425886 2.711398 2.711398 7 C 2.598049 3.898527 4.734031 4.134368 4.134368 8 C 4.006404 5.107024 6.054038 5.183482 5.183482 9 C 5.066646 6.297841 7.187437 6.407974 6.407974 10 C 5.261822 6.690102 7.421275 6.927129 6.927129 11 C 4.387203 5.903822 6.485955 6.253589 6.253589 12 C 5.231095 6.769034 7.174929 7.194670 7.194670 13 C 6.627246 8.166203 8.596471 8.561361 8.561361 14 C 7.235990 8.751523 9.322390 9.065020 9.065020 15 C 6.651521 8.100892 8.803122 8.337787 8.337787 16 H 7.415772 8.803122 9.578185 8.978038 8.978038 17 H 8.325943 9.841222 10.409395 10.146188 10.146188 18 H 7.377312 8.909004 9.240925 9.342080 9.342080 19 H 5.019990 6.521978 6.769034 7.018808 7.018807 20 H 3.297373 4.814719 5.404253 5.188808 5.188808 21 H 6.045476 7.187437 8.125999 7.230115 7.230115 22 H 4.349479 5.173899 6.207013 5.124642 5.124642 23 O 2.894043 4.401494 5.019555 4.772980 4.772980 24 H 1.107007 2.147296 2.476794 3.059760 2.415193 25 H 1.107007 2.147296 2.476794 2.415193 3.059760 6 7 8 9 10 6 O 0.000000 7 C 1.499989 0.000000 8 C 2.632765 1.539987 0.000000 9 C 3.819378 2.469982 1.308990 0.000000 10 C 4.348967 2.848978 2.470003 1.540000 0.000000 11 C 3.840277 2.467301 2.908470 2.567975 1.424488 12 C 5.000128 3.768869 4.332405 3.878189 2.467299 13 C 6.278585 4.934601 5.169331 4.389000 2.849000 14 C 6.601996 5.136081 4.935954 3.878191 2.467301 15 C 5.773456 4.273467 3.748747 2.567976 1.424489 16 H 6.388567 4.910048 4.067187 2.767063 2.184011 17 H 7.675492 6.199694 5.894232 4.750276 3.454522 18 H 7.180527 5.903780 6.237380 5.479000 3.939000 19 H 5.109517 4.116456 4.986753 4.750273 3.454520 20 H 2.829803 1.617895 2.582200 2.767062 2.184011 21 H 4.711113 3.474594 2.080457 1.089991 2.288729 22 H 2.857123 2.288724 1.090000 2.080473 3.474626 23 O 2.405846 1.275000 2.441451 2.832130 2.471806 24 H 2.134091 2.890040 4.331447 5.269585 5.287351 25 H 2.134091 2.890040 4.331447 5.269585 5.287351 11 12 13 14 15 11 C 0.000000 12 C 1.424500 0.000000 13 C 2.467301 1.424489 0.000000 14 C 2.848978 2.467280 1.424488 0.000000 15 C 2.467280 2.848977 2.467299 1.424500 0.000000 16 H 3.454500 3.938968 3.454520 2.184029 1.089991 17 H 3.938970 3.454500 2.184011 1.089992 2.184030 18 H 3.454532 2.184027 1.090000 2.184026 3.454530 19 H 2.184029 1.089991 2.184011 3.454500 3.938968 20 H 1.089992 2.184030 3.454522 3.938970 3.454500 21 H 3.544930 4.750273 5.023485 4.231677 2.812210 22 H 3.998001 5.422173 6.237380 5.915561 4.645204 23 O 1.504820 2.597847 3.883102 4.350145 3.799925 24 H 4.300261 4.991780 6.388060 7.090210 6.621591 25 H 4.300261 4.991780 6.388060 7.090210 6.621591 16 17 18 19 20 16 H 0.000000 17 H 2.514500 0.000000 18 H 4.355229 2.514479 0.000000 19 H 5.028959 4.355196 2.514481 0.000000 20 H 4.355196 5.028962 4.355232 2.514500 0.000000 21 H 2.567976 4.923797 6.097510 5.697894 3.849251 22 H 4.783171 6.823511 7.311911 6.056899 3.606171 23 O 4.655666 5.439751 4.775282 2.846031 0.429240 24 H 7.441802 8.168403 7.072311 4.687194 3.259972 25 H 7.441802 8.168403 7.072311 4.687194 3.259972 21 22 23 24 25 21 H 0.000000 22 H 2.398982 0.000000 23 O 3.922078 3.406887 0.000000 24 H 6.279285 4.787713 2.909339 0.000000 25 H 6.279285 4.787713 2.909339 1.863146 0.000000 Small interatomic distances encountered: 23 20 Problem with the distance matrix. Error termination via Lnk1e in /share/apps/gaussian/g09/l202.exe at Thu Aug 15 08:05:41 2019. Job cpu time: 0 days 0 hours 0 minutes 0.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1