Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 17596. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 30-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\lem215\Further Work\ts_opt_mo_lem215.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.57311 -1.04662 -0.61145 C -0.52497 -1.26857 -0.60828 C -0.03025 -2.36965 0.14572 C 1.32572 -2.36923 -0.14283 H 2.18412 -0.89459 -1.50899 H -0.42145 -1.19302 -1.69514 H 2.03061 -3.18174 -0.14317 H -0.59468 -2.96573 0.84576 C 1.48218 0.15092 0.25514 C -1.63392 -0.45684 -0.04431 O 1.23154 0.26551 1.432 O -2.4708 -0.76504 0.76977 O 1.83062 1.24154 -0.52257 O -1.6128 0.78971 -0.63599 C 1.77102 2.54166 0.12152 C -2.60587 1.7436 -0.17196 H 0.72142 2.84432 0.1895 H 2.23043 2.49835 1.11527 H 2.3378 3.17777 -0.56592 H -2.34931 2.0549 0.84571 H -2.50608 2.56213 -0.89188 H -3.60347 1.29221 -0.19821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4248 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0964 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.481 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4233 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0944 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.4855 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3863 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0789 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.0757 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.2087 calculate D2E/DX2 analytically ! ! R11 R(9,13) 1.3841 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.2075 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.38 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.4521 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.4531 calculate D2E/DX2 analytically ! ! R16 R(15,17) 1.0945 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0957 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.0947 calculate D2E/DX2 analytically ! ! R19 R(16,20) 1.0947 calculate D2E/DX2 analytically ! ! R20 R(16,21) 1.0946 calculate D2E/DX2 analytically ! ! R21 R(16,22) 1.0953 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 119.6526 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 123.1948 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 113.648 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 123.1375 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 118.7576 calculate D2E/DX2 analytically ! ! A6 A(6,2,10) 114.2002 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.2667 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 126.11 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 130.311 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 103.8023 calculate D2E/DX2 analytically ! ! A11 A(1,4,7) 125.9642 calculate D2E/DX2 analytically ! ! A12 A(3,4,7) 129.8514 calculate D2E/DX2 analytically ! ! A13 A(1,9,11) 131.2324 calculate D2E/DX2 analytically ! ! A14 A(1,9,13) 107.0322 calculate D2E/DX2 analytically ! ! A15 A(11,9,13) 121.6413 calculate D2E/DX2 analytically ! ! A16 A(2,10,12) 129.3353 calculate D2E/DX2 analytically ! ! A17 A(2,10,14) 108.6262 calculate D2E/DX2 analytically ! ! A18 A(12,10,14) 122.0201 calculate D2E/DX2 analytically ! ! A19 A(9,13,15) 116.482 calculate D2E/DX2 analytically ! ! A20 A(10,14,16) 116.4618 calculate D2E/DX2 analytically ! ! A21 A(13,15,17) 108.3304 calculate D2E/DX2 analytically ! ! A22 A(13,15,18) 110.4687 calculate D2E/DX2 analytically ! ! A23 A(13,15,19) 102.7359 calculate D2E/DX2 analytically ! ! A24 A(17,15,18) 110.8974 calculate D2E/DX2 analytically ! ! A25 A(17,15,19) 112.0133 calculate D2E/DX2 analytically ! ! A26 A(18,15,19) 112.0506 calculate D2E/DX2 analytically ! ! A27 A(14,16,20) 108.8672 calculate D2E/DX2 analytically ! ! A28 A(14,16,21) 102.6236 calculate D2E/DX2 analytically ! ! A29 A(14,16,22) 110.1372 calculate D2E/DX2 analytically ! ! A30 A(20,16,21) 112.1721 calculate D2E/DX2 analytically ! ! A31 A(20,16,22) 110.6676 calculate D2E/DX2 analytically ! ! A32 A(21,16,22) 112.0518 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -135.0709 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,7) 38.3952 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 67.4065 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,7) -119.1274 calculate D2E/DX2 analytically ! ! D5 D(4,1,9,11) 1.5207 calculate D2E/DX2 analytically ! ! D6 D(4,1,9,13) 177.9492 calculate D2E/DX2 analytically ! ! D7 D(5,1,9,11) -157.2127 calculate D2E/DX2 analytically ! ! D8 D(5,1,9,13) 19.2158 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,4) 58.5947 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,8) -127.292 calculate D2E/DX2 analytically ! ! D11 D(10,2,3,4) -144.9593 calculate D2E/DX2 analytically ! ! D12 D(10,2,3,8) 29.154 calculate D2E/DX2 analytically ! ! D13 D(3,2,10,12) -24.1589 calculate D2E/DX2 analytically ! ! D14 D(3,2,10,14) 157.4053 calculate D2E/DX2 analytically ! ! D15 D(6,2,10,12) 134.319 calculate D2E/DX2 analytically ! ! D16 D(6,2,10,14) -44.1169 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,1) 20.2516 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,7) -152.8581 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,1) -153.5104 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,7) 33.3799 calculate D2E/DX2 analytically ! ! D21 D(1,9,13,15) 178.2041 calculate D2E/DX2 analytically ! ! D22 D(11,9,13,15) -4.9503 calculate D2E/DX2 analytically ! ! D23 D(2,10,14,16) -177.985 calculate D2E/DX2 analytically ! ! D24 D(12,10,14,16) 3.4418 calculate D2E/DX2 analytically ! ! D25 D(9,13,15,17) -76.478 calculate D2E/DX2 analytically ! ! D26 D(9,13,15,18) 45.1734 calculate D2E/DX2 analytically ! ! D27 D(9,13,15,19) 164.8562 calculate D2E/DX2 analytically ! ! D28 D(10,14,16,20) 70.5397 calculate D2E/DX2 analytically ! ! D29 D(10,14,16,21) -170.4326 calculate D2E/DX2 analytically ! ! D30 D(10,14,16,22) -50.9658 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 93 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.573113 -1.046619 -0.611448 2 6 0 -0.524973 -1.268568 -0.608277 3 6 0 -0.030250 -2.369653 0.145723 4 6 0 1.325716 -2.369228 -0.142826 5 1 0 2.184117 -0.894590 -1.508988 6 1 0 -0.421454 -1.193025 -1.695138 7 1 0 2.030615 -3.181736 -0.143171 8 1 0 -0.594675 -2.965725 0.845764 9 6 0 1.482180 0.150923 0.255142 10 6 0 -1.633920 -0.456838 -0.044313 11 8 0 1.231544 0.265509 1.432002 12 8 0 -2.470800 -0.765040 0.769769 13 8 0 1.830622 1.241538 -0.522572 14 8 0 -1.612802 0.789706 -0.635993 15 6 0 1.771023 2.541659 0.121521 16 6 0 -2.605874 1.743604 -0.171957 17 1 0 0.721417 2.844325 0.189505 18 1 0 2.230429 2.498354 1.115272 19 1 0 2.337803 3.177768 -0.565917 20 1 0 -2.349308 2.054902 0.845712 21 1 0 -2.506077 2.562132 -0.891875 22 1 0 -3.603466 1.292210 -0.198212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.109795 0.000000 3 C 2.212351 1.423255 0.000000 4 C 1.424818 2.202986 1.386328 0.000000 5 H 1.096365 2.879290 3.133257 2.185820 0.000000 6 H 2.274668 1.094391 2.219520 2.616435 2.629204 7 H 2.233230 3.226076 2.233854 1.075664 2.668344 8 H 3.241256 2.235941 1.078858 2.240764 4.190005 9 C 1.480998 2.605593 2.941551 2.556173 2.167480 10 C 3.309764 1.485505 2.503344 3.525108 4.112700 11 O 2.452353 3.098626 3.192290 3.070959 3.301916 12 O 4.282555 2.436964 2.986721 4.221348 5.184377 13 O 2.304316 3.443372 4.117057 3.665619 2.379289 14 O 3.677329 2.328226 3.618992 4.342461 4.244475 15 C 3.667718 4.507997 5.231267 4.938116 3.825835 16 C 5.044049 3.686965 4.863501 5.689784 5.629541 17 H 4.062801 4.371022 5.268063 5.258969 4.359341 18 H 3.997557 4.975196 5.454190 5.108294 4.289634 19 H 4.293282 5.288402 6.073548 5.654422 4.182954 20 H 5.208468 4.060509 5.044274 5.835746 5.898818 21 H 5.453578 4.321975 5.615054 6.289835 5.858982 22 H 5.695424 4.025278 5.127905 6.140524 6.324266 6 7 8 9 10 6 H 0.000000 7 H 3.517985 0.000000 8 H 3.103008 2.813681 0.000000 9 C 3.038686 3.400890 3.791525 0.000000 10 C 2.176526 4.567675 2.857758 3.188907 0.000000 11 O 3.826059 3.873394 3.757609 1.208697 3.303357 12 O 3.234000 5.190050 2.892859 4.090218 1.207513 13 O 3.517649 4.444018 5.045342 1.384085 3.887964 14 O 2.544075 5.411997 4.163587 3.283456 1.380002 15 C 4.696283 5.735391 6.037577 2.411826 4.540057 16 C 3.964286 6.764380 5.220963 4.408088 2.408928 17 H 4.599807 6.175604 5.993284 2.799550 4.062014 18 H 5.343891 5.821257 6.157111 2.609623 5.001099 19 H 5.290791 6.380938 6.952322 3.250849 5.408975 20 H 4.552095 6.898115 5.318405 4.319052 2.759123 21 H 4.369449 7.357592 6.101643 4.799560 3.254719 22 H 4.306087 7.194588 5.317210 5.231813 2.638554 11 12 13 14 15 11 O 0.000000 12 O 3.899734 0.000000 13 O 2.265366 4.919221 0.000000 14 O 3.555515 2.264854 3.474793 0.000000 15 C 2.681279 5.417337 1.452145 3.885027 0.000000 16 C 4.413981 2.682981 4.478561 1.453081 4.458728 17 H 2.907631 4.853295 2.075167 3.217372 1.094486 18 H 2.466513 5.733295 2.102847 4.555967 1.095660 19 H 3.700911 6.360224 2.002024 4.616820 1.094736 20 H 4.045759 2.823579 4.472760 2.082933 4.211712 21 H 4.964342 3.719191 4.548331 2.001227 4.395563 22 H 5.204713 2.540118 5.443997 2.099264 5.527068 16 17 18 19 20 16 C 0.000000 17 H 3.523224 0.000000 18 H 5.061269 1.803846 0.000000 19 H 5.162555 1.815090 1.816461 0.000000 20 H 1.094707 3.237770 4.609047 5.022205 0.000000 21 H 1.094637 3.415514 5.144628 4.893714 1.816884 22 H 1.095279 4.611290 6.100358 6.244135 1.801218 21 22 21 H 0.000000 22 H 1.816076 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.573113 -1.046619 -0.611448 2 6 0 -0.524973 -1.268568 -0.608277 3 6 0 -0.030250 -2.369653 0.145723 4 6 0 1.325716 -2.369228 -0.142826 5 1 0 2.184117 -0.894590 -1.508988 6 1 0 -0.421454 -1.193025 -1.695138 7 1 0 2.030615 -3.181736 -0.143171 8 1 0 -0.594675 -2.965725 0.845764 9 6 0 1.482180 0.150923 0.255142 10 6 0 -1.633920 -0.456838 -0.044313 11 8 0 1.231544 0.265509 1.432002 12 8 0 -2.470800 -0.765040 0.769769 13 8 0 1.830622 1.241538 -0.522572 14 8 0 -1.612802 0.789706 -0.635993 15 6 0 1.771023 2.541659 0.121521 16 6 0 -2.605874 1.743604 -0.171957 17 1 0 0.721417 2.844325 0.189505 18 1 0 2.230429 2.498354 1.115272 19 1 0 2.337803 3.177768 -0.565917 20 1 0 -2.349308 2.054902 0.845712 21 1 0 -2.506077 2.562132 -0.891875 22 1 0 -3.603466 1.292210 -0.198212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0989595 0.8902836 0.5732272 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.972752032568 -1.977823418606 -1.155469567907 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.992055720329 -2.397247012937 -1.149476320374 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.057163824812 -4.477995220735 0.275377089336 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.505240333922 -4.477191776388 -0.269902176883 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 4.127382068753 -1.690529673653 -2.851574833648 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.796433255732 -2.254489711389 -3.203347221004 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 3.837306003449 -6.012610109801 -0.270554037913 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.123773419647 -5.604408399857 1.598262861127 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 2.800914635866 0.285203352508 0.482148598433 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -3.087660717397 -0.863298473213 -0.083739378485 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 2.327279969999 0.501739169471 2.706091203852 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 33 - 36 -4.669134891656 -1.445716003174 1.454653482707 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 37 - 40 3.459375073646 2.346165943936 -0.987517247668 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O14 Shell 14 SP 6 bf 41 - 44 -3.047753923267 1.492328979810 -1.201852952530 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 3.346747992799 4.803040217242 0.229642107543 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 49 - 52 -4.924389040957 3.294933875234 -0.324950976278 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 53 - 53 1.363280424748 5.374994983345 0.358111850564 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 54 - 54 4.214900669605 4.721205289748 2.107558737112 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 55 - 55 4.417807363306 6.005111492287 -1.069428504042 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 56 - 56 -4.439549567872 3.883201237823 1.598164803238 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 -4.735799706984 4.841727438977 -1.685399665893 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -6.809564559346 2.441923473544 -0.374566132740 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.5014494783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150781283428 A.U. after 17 cycles NFock= 16 Conv=0.75D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.28D-03 Max=3.62D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.95D-04 Max=8.69D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.97D-04 Max=3.89D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.26D-05 Max=3.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.81D-06 Max=5.43D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.55D-06 Max=2.02D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 60 RMS=3.83D-07 Max=6.30D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 34 RMS=8.74D-08 Max=1.14D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 4 RMS=1.52D-08 Max=2.26D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=1.68D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18530 -1.18245 -1.12438 -1.12182 -1.11625 Alpha occ. eigenvalues -- -0.99079 -0.97465 -0.90664 -0.87145 -0.79753 Alpha occ. eigenvalues -- -0.75615 -0.69624 -0.66776 -0.65623 -0.62915 Alpha occ. eigenvalues -- -0.61971 -0.60777 -0.59772 -0.58575 -0.55269 Alpha occ. eigenvalues -- -0.53673 -0.53370 -0.52414 -0.51151 -0.50425 Alpha occ. eigenvalues -- -0.48396 -0.48048 -0.42336 -0.41854 -0.41741 Alpha occ. eigenvalues -- -0.40873 -0.38560 -0.37837 Alpha virt. eigenvalues -- -0.05229 -0.00245 0.03079 0.03628 0.04398 Alpha virt. eigenvalues -- 0.05029 0.10469 0.10871 0.12278 0.12471 Alpha virt. eigenvalues -- 0.13941 0.14356 0.16216 0.16221 0.17381 Alpha virt. eigenvalues -- 0.18384 0.18996 0.19083 0.19166 0.19217 Alpha virt. eigenvalues -- 0.19457 0.19895 0.20516 0.20610 0.20819 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18530 -1.18245 -1.12438 -1.12182 -1.11625 1 1 C 1S 0.09547 0.11889 -0.14859 -0.16322 0.30431 2 1PX -0.02226 -0.01677 0.04513 0.05494 -0.05320 3 1PY 0.02142 0.04132 0.07836 0.08472 -0.03932 4 1PZ 0.04675 0.06373 -0.03460 -0.03559 0.02064 5 2 C 1S 0.14371 0.00442 -0.15439 -0.20726 0.27539 6 1PX -0.04070 0.06717 -0.05752 -0.04601 0.07496 7 1PY 0.02076 -0.02017 0.08441 0.01415 -0.05768 8 1PZ 0.05324 -0.01298 -0.04577 -0.01521 0.03279 9 3 C 1S 0.09307 0.04230 -0.23323 -0.21482 0.31142 10 1PX -0.00234 0.03347 -0.04630 -0.06058 0.07201 11 1PY 0.04213 0.01269 -0.05304 -0.05596 0.07814 12 1PZ -0.01435 -0.01010 0.04270 0.04813 -0.07033 13 4 C 1S 0.06762 0.06860 -0.21916 -0.22736 0.30972 14 1PX -0.02410 -0.01278 0.06801 0.06500 -0.09125 15 1PY 0.03368 0.03636 -0.05437 -0.06149 0.08565 16 1PZ 0.00192 0.00216 0.00701 0.01061 -0.02246 17 5 H 1S 0.02417 0.03114 -0.03615 -0.03906 0.11418 18 6 H 1S 0.04419 0.00935 -0.04837 -0.09011 0.11466 19 7 H 1S 0.01465 0.01665 -0.06186 -0.06408 0.08731 20 8 H 1S 0.03159 0.00461 -0.07009 -0.05515 0.08522 21 9 C 1S 0.27695 0.42001 0.02473 0.03917 0.08408 22 1PX -0.03118 -0.03753 0.04009 0.05858 0.06566 23 1PY 0.02922 0.06087 0.14608 0.18347 0.03126 24 1PZ 0.13257 0.20814 -0.06470 -0.08879 -0.31269 25 10 C 1S 0.42708 -0.25865 0.03923 -0.08103 0.05178 26 1PX -0.16095 0.14000 0.02231 -0.12397 0.08652 27 1PY -0.01853 0.00644 0.23940 -0.15247 -0.02402 28 1PZ 0.14198 -0.10649 -0.13317 0.16413 -0.05274 29 11 O 1S 0.34303 0.53251 -0.05962 -0.08190 -0.38497 30 1PX 0.03626 0.06004 0.00612 0.01008 -0.01979 31 1PY -0.01367 -0.01612 0.04373 0.05442 0.02135 32 1PZ -0.17854 -0.27329 0.00879 0.01139 0.08144 33 12 O 1S 0.53426 -0.37546 -0.20279 0.27092 -0.08814 34 1PX 0.19144 -0.12386 -0.05831 0.04804 -0.00008 35 1PY 0.08075 -0.05701 0.04097 -0.01010 -0.01610 36 1PZ -0.19018 0.12840 0.02629 -0.03610 0.00953 37 13 O 1S 0.12064 0.20281 0.36381 0.48313 0.47249 38 1PX -0.02462 -0.03779 -0.02358 -0.02933 -0.03340 39 1PY -0.03093 -0.04537 0.02213 0.02698 -0.04397 40 1PZ 0.07384 0.11910 0.08985 0.11831 0.07766 41 14 O 1S 0.20605 -0.12864 0.60355 -0.47330 0.01647 42 1PX -0.05649 0.04625 -0.09783 0.04913 0.02271 43 1PY -0.08405 0.04530 -0.02699 0.05329 -0.03036 44 1PZ 0.08907 -0.05711 0.10048 -0.07077 -0.00325 45 15 C 1S 0.04767 0.07988 0.13999 0.18137 0.11750 46 1PX -0.00419 -0.00582 -0.00032 0.00169 0.00066 47 1PY -0.03743 -0.06209 -0.08369 -0.11114 -0.08989 48 1PZ 0.00249 0.00257 -0.02919 -0.03892 -0.03820 49 16 C 1S 0.07991 -0.05742 0.21416 -0.13614 -0.02167 50 1PX 0.02594 -0.01688 0.09144 -0.06665 -0.00153 51 1PY -0.05711 0.03857 -0.10339 0.07438 0.00329 52 1PZ 0.00198 -0.00049 -0.03538 0.02631 0.00096 53 17 H 1S 0.02082 0.03314 0.05345 0.06492 0.04129 54 18 H 1S 0.02606 0.04282 0.05293 0.06860 0.03799 55 19 H 1S 0.01092 0.01899 0.04843 0.06288 0.04044 56 20 H 1S 0.03546 -0.02435 0.07830 -0.04810 -0.00840 57 21 H 1S 0.01871 -0.01399 0.07471 -0.04633 -0.00822 58 22 H 1S 0.04105 -0.02936 0.07855 -0.04795 -0.00967 6 7 8 9 10 O O O O O Eigenvalues -- -0.99079 -0.97465 -0.90664 -0.87145 -0.79753 1 1 C 1S 0.29896 -0.12485 -0.29316 0.26388 -0.10391 2 1PX 0.05346 -0.03604 -0.06073 0.01969 -0.05591 3 1PY 0.05031 -0.18929 0.08609 0.14844 0.25147 4 1PZ 0.04265 -0.00548 -0.02622 -0.00080 0.06656 5 2 C 1S -0.32802 -0.07102 0.31521 0.20200 0.02029 6 1PX 0.12776 0.09051 -0.06275 -0.06513 0.10287 7 1PY -0.04262 -0.14016 -0.07015 0.12420 -0.17738 8 1PZ -0.03398 0.02468 0.05225 -0.04151 0.07733 9 3 C 1S -0.11450 0.22379 0.20317 -0.25678 0.28403 10 1PX 0.10358 0.08455 -0.16095 -0.11828 -0.13542 11 1PY -0.05400 -0.02954 0.06346 0.11358 0.00327 12 1PZ 0.02409 -0.01309 -0.02396 -0.03605 0.03996 13 4 C 1S 0.12967 0.22023 -0.23356 -0.23274 -0.26915 14 1PX 0.06808 -0.08361 -0.12890 0.11052 -0.20487 15 1PY 0.06589 -0.04141 -0.07222 0.14302 -0.01263 16 1PZ -0.02104 0.01605 0.04300 -0.06139 0.08617 17 5 H 1S 0.13369 -0.07693 -0.13004 0.13363 -0.07868 18 6 H 1S -0.12216 -0.04613 0.10666 0.11709 -0.03356 19 7 H 1S 0.05679 0.08822 -0.12247 -0.12605 -0.19608 20 8 H 1S -0.05567 0.08322 0.10885 -0.12978 0.18355 21 9 C 1S 0.21999 -0.24807 -0.02107 0.15918 0.23483 22 1PX 0.05322 -0.03831 -0.00812 -0.01133 0.00367 23 1PY -0.08091 0.02437 0.13281 -0.16935 -0.01281 24 1PZ -0.14524 0.16472 0.00367 -0.08117 -0.08759 25 10 C 1S -0.27789 -0.19404 0.05213 0.12986 -0.22371 26 1PX -0.17850 -0.08729 0.10448 0.09914 -0.03894 27 1PY 0.02886 -0.03061 -0.16056 -0.09695 -0.02853 28 1PZ 0.14790 0.09550 -0.01733 -0.04474 0.07509 29 11 O 1S -0.10549 0.10711 0.03746 -0.13086 -0.20360 30 1PX 0.01742 -0.01144 -0.00739 0.00368 0.02298 31 1PY -0.03198 0.01943 0.03302 -0.04584 -0.00182 32 1PZ -0.04377 0.05888 0.00030 -0.05497 -0.13158 33 12 O 1S 0.17571 0.08252 -0.10195 -0.10160 0.16640 34 1PX -0.05418 -0.03576 0.03189 0.04463 -0.06482 35 1PY 0.02255 -0.00319 -0.04676 -0.01685 -0.05583 36 1PZ 0.03822 0.03428 -0.00633 -0.03285 0.09434 37 13 O 1S -0.00611 -0.02265 0.13829 -0.25179 -0.21678 38 1PX -0.01411 0.03029 -0.01929 -0.00929 -0.05483 39 1PY -0.23686 0.32897 -0.13391 0.03934 -0.15593 40 1PZ -0.01716 0.01915 -0.00681 0.02409 0.09661 41 14 O 1S -0.00735 -0.02446 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1S 0.85080 57 21 H 1S 0.84446 58 22 H 1S 0.84806 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209826 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.231582 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.074107 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136662 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.819022 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.803768 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 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0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.845291 0.000000 0.000000 0.000000 20 H 0.000000 0.850804 0.000000 0.000000 21 H 0.000000 0.000000 0.844462 0.000000 22 H 0.000000 0.000000 0.000000 0.848064 Mulliken charges: 1 1 C -0.209826 2 C -0.231582 3 C -0.074107 4 C -0.136662 5 H 0.180978 6 H 0.196232 7 H 0.171009 8 H 0.179128 9 C 0.618914 10 C 0.608888 11 O -0.501946 12 O -0.488688 13 O -0.438937 14 O -0.435119 15 C -0.172904 16 C -0.176059 17 H 0.146099 18 H 0.153202 19 H 0.154709 20 H 0.149196 21 H 0.155538 22 H 0.151936 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028847 2 C -0.035350 3 C 0.105020 4 C 0.034347 9 C 0.618914 10 C 0.608888 11 O -0.501946 12 O -0.488688 13 O -0.438937 14 O -0.435119 15 C 0.281107 16 C 0.280611 APT charges: 1 1 C -0.209826 2 C -0.231582 3 C -0.074107 4 C -0.136662 5 H 0.180978 6 H 0.196232 7 H 0.171009 8 H 0.179128 9 C 0.618914 10 C 0.608888 11 O -0.501946 12 O -0.488688 13 O -0.438937 14 O -0.435119 15 C -0.172904 16 C -0.176059 17 H 0.146099 18 H 0.153202 19 H 0.154709 20 H 0.149196 21 H 0.155538 22 H 0.151936 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.028847 2 C -0.035350 3 C 0.105020 4 C 0.034347 9 C 0.618914 10 C 0.608888 11 O -0.501946 12 O -0.488688 13 O -0.438937 14 O -0.435119 15 C 0.281107 16 C 0.280611 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1028 Y= 0.8645 Z= -2.7493 Tot= 3.0857 N-N= 4.285014494783D+02 E-N=-7.723848806343D+02 KE=-3.962518352582D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.185304 -0.988645 2 O -1.182453 -0.981389 3 O -1.124376 -0.964057 4 O -1.121818 -0.963708 5 O -1.116245 -1.002449 6 O -0.990790 -0.934741 7 O -0.974648 -0.918401 8 O -0.906643 -0.890837 9 O -0.871447 -0.849374 10 O -0.797528 -0.739425 11 O -0.756149 -0.685945 12 O -0.696242 -0.636560 13 O -0.667755 -0.587579 14 O -0.656232 -0.578988 15 O -0.629150 -0.534526 16 O -0.619714 -0.507103 17 O -0.607767 -0.502477 18 O -0.597720 -0.507042 19 O -0.585748 -0.529265 20 O -0.552686 -0.501636 21 O -0.536733 -0.483824 22 O -0.533697 -0.473641 23 O -0.524141 -0.452912 24 O -0.511507 -0.458386 25 O -0.504253 -0.466341 26 O -0.483963 -0.403272 27 O -0.480480 -0.400135 28 O -0.423357 -0.303777 29 O -0.418541 -0.291242 30 O -0.417408 -0.285192 31 O -0.408732 -0.262396 32 O -0.385598 -0.348031 33 O -0.378373 -0.379298 34 V -0.052288 -0.304024 35 V -0.002448 -0.280988 36 V 0.030794 -0.212932 37 V 0.036284 -0.216484 38 V 0.043981 -0.201087 39 V 0.050290 -0.199539 40 V 0.104686 -0.182737 41 V 0.108707 -0.182060 42 V 0.122782 -0.122076 43 V 0.124708 -0.124235 44 V 0.139411 -0.174531 45 V 0.143555 -0.186259 46 V 0.162158 -0.102484 47 V 0.162206 -0.103733 48 V 0.173813 -0.249119 49 V 0.183844 -0.234883 50 V 0.189962 -0.252615 51 V 0.190826 -0.242959 52 V 0.191656 -0.233266 53 V 0.192175 -0.248148 54 V 0.194572 -0.226045 55 V 0.198946 -0.236084 56 V 0.205159 -0.265208 57 V 0.206103 -0.253863 58 V 0.208190 -0.270938 Total kinetic energy from orbitals=-3.962518352582D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.338 1.607 69.931 -17.874 -14.866 55.804 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004444 -0.000000928 0.000005210 2 6 -0.000002227 -0.000001788 -0.000001534 3 6 0.000000253 0.000002094 0.000002217 4 6 -0.000001687 0.000002442 -0.000004668 5 1 -0.000000274 -0.000000172 0.000000246 6 1 0.000000281 0.000000370 0.000001734 7 1 0.000001000 0.000000882 -0.000000157 8 1 -0.000001404 0.000000479 -0.000000669 9 6 -0.000003251 -0.000001570 -0.000003898 10 6 0.000000485 0.000000568 0.000000962 11 8 0.000000896 0.000000155 0.000000910 12 8 -0.000000231 -0.000000451 0.000000263 13 8 0.000001205 0.000000075 0.000000081 14 8 0.000001750 -0.000001348 -0.000001983 15 6 -0.000000260 -0.000000185 0.000000262 16 6 -0.000001222 -0.000000334 0.000000876 17 1 0.000000182 -0.000000146 -0.000000282 18 1 -0.000000074 -0.000000072 -0.000000078 19 1 -0.000000018 -0.000000091 0.000000008 20 1 -0.000000362 -0.000000115 0.000000177 21 1 0.000000428 -0.000000770 0.000000117 22 1 0.000000085 0.000000906 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005210 RMS 0.000001520 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005132 RMS 0.000001323 Search for a saddle point. Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.31593 0.00029 0.00047 0.00210 0.00416 Eigenvalues --- 0.01132 0.01307 0.01501 0.01808 0.02763 Eigenvalues --- 0.03345 0.04820 0.05188 0.05772 0.06017 Eigenvalues --- 0.06031 0.06043 0.06056 0.06738 0.08879 Eigenvalues --- 0.09079 0.10023 0.10195 0.11219 0.11437 Eigenvalues --- 0.12213 0.13408 0.13721 0.14113 0.14296 Eigenvalues --- 0.14373 0.14876 0.14915 0.16468 0.17943 Eigenvalues --- 0.18534 0.20354 0.21501 0.21830 0.25871 Eigenvalues --- 0.25924 0.26292 0.26301 0.26613 0.26965 Eigenvalues --- 0.27118 0.27690 0.27702 0.28773 0.35894 Eigenvalues --- 0.36340 0.39598 0.40151 0.48720 0.50146 Eigenvalues --- 0.50790 0.57679 0.74814 0.91225 0.91899 Eigenvectors required to have negative eigenvalues: A10 A7 D3 R7 R4 1 0.42205 0.41318 -0.26926 0.26735 -0.25521 R1 D9 A9 A12 D4 1 -0.24410 -0.22098 -0.21652 -0.21354 -0.20611 RFO step: Lambda0=2.559109036D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036606 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69252 0.00000 0.00000 0.00000 0.00000 2.69252 R2 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R3 2.79868 0.00000 0.00000 -0.00001 -0.00001 2.79867 R4 2.68956 0.00000 0.00000 0.00001 0.00001 2.68957 R5 2.06810 0.00000 0.00000 -0.00001 -0.00001 2.06809 R6 2.80720 0.00000 0.00000 0.00000 0.00000 2.80720 R7 2.61978 0.00000 0.00000 -0.00001 -0.00001 2.61977 R8 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R9 2.03271 0.00000 0.00000 0.00000 0.00000 2.03271 R10 2.28411 0.00000 0.00000 0.00000 0.00000 2.28411 R11 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R12 2.28187 0.00000 0.00000 0.00000 0.00000 2.28187 R13 2.60782 0.00000 0.00000 0.00000 0.00000 2.60783 R14 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R15 2.74592 0.00000 0.00000 0.00000 0.00000 2.74593 R16 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 R17 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 R18 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 R19 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 R20 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 R21 2.06978 0.00000 0.00000 -0.00001 -0.00001 2.06977 A1 2.08833 0.00000 0.00000 -0.00001 -0.00001 2.08832 A2 2.15015 0.00000 0.00000 0.00002 0.00002 2.15017 A3 1.98353 0.00000 0.00000 0.00000 0.00000 1.98353 A4 2.14915 0.00000 0.00000 0.00000 0.00000 2.14916 A5 2.07271 0.00000 0.00000 -0.00001 -0.00001 2.07270 A6 1.99317 0.00000 0.00000 0.00001 0.00001 1.99318 A7 1.80234 0.00000 0.00000 -0.00001 -0.00001 1.80233 A8 2.20103 0.00000 0.00000 -0.00001 -0.00001 2.20102 A9 2.27436 0.00000 0.00000 0.00003 0.00003 2.27438 A10 1.81169 0.00001 0.00000 0.00000 0.00000 1.81169 A11 2.19849 0.00000 0.00000 -0.00002 -0.00002 2.19847 A12 2.26633 0.00000 0.00000 0.00002 0.00002 2.26635 A13 2.29044 0.00000 0.00000 0.00000 0.00000 2.29044 A14 1.86806 0.00000 0.00000 0.00000 0.00000 1.86806 A15 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A16 2.25733 0.00000 0.00000 0.00000 0.00000 2.25733 A17 1.89588 0.00000 0.00000 0.00000 0.00000 1.89588 A18 2.12965 0.00000 0.00000 0.00000 0.00000 2.12965 A19 2.03299 0.00000 0.00000 0.00001 0.00001 2.03300 A20 2.03264 0.00000 0.00000 -0.00002 -0.00002 2.03262 A21 1.89072 0.00000 0.00000 -0.00003 -0.00003 1.89070 A22 1.92804 0.00000 0.00000 0.00002 0.00002 1.92806 A23 1.79308 0.00000 0.00000 0.00001 0.00001 1.79309 A24 1.93553 0.00000 0.00000 0.00000 0.00000 1.93553 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A27 1.90009 0.00000 0.00000 0.00006 0.00006 1.90016 A28 1.79112 0.00000 0.00000 -0.00002 -0.00002 1.79110 A29 1.92226 0.00000 0.00000 -0.00004 -0.00004 1.92221 A30 1.95777 0.00000 0.00000 0.00000 0.00000 1.95778 A31 1.93151 0.00000 0.00000 -0.00001 -0.00001 1.93151 A32 1.95567 0.00000 0.00000 0.00000 0.00000 1.95568 D1 -2.35743 0.00000 0.00000 0.00001 0.00001 -2.35742 D2 0.67012 0.00000 0.00000 0.00004 0.00004 0.67016 D3 1.17647 0.00000 0.00000 -0.00001 -0.00001 1.17646 D4 -2.07917 0.00000 0.00000 0.00002 0.00002 -2.07914 D5 0.02654 0.00000 0.00000 -0.00001 -0.00001 0.02653 D6 3.10580 0.00000 0.00000 -0.00004 -0.00004 3.10576 D7 -2.74388 0.00000 0.00000 -0.00003 -0.00003 -2.74391 D8 0.33538 0.00000 0.00000 -0.00006 -0.00006 0.33532 D9 1.02267 0.00000 0.00000 0.00002 0.00002 1.02269 D10 -2.22166 0.00000 0.00000 0.00005 0.00005 -2.22162 D11 -2.53002 0.00000 0.00000 0.00002 0.00002 -2.52999 D12 0.50883 0.00000 0.00000 0.00005 0.00005 0.50888 D13 -0.42165 0.00000 0.00000 0.00008 0.00008 -0.42157 D14 2.74724 0.00000 0.00000 0.00007 0.00007 2.74731 D15 2.34431 0.00000 0.00000 0.00008 0.00008 2.34439 D16 -0.76999 0.00000 0.00000 0.00007 0.00007 -0.76992 D17 0.35346 0.00000 0.00000 0.00000 0.00000 0.35346 D18 -2.66788 0.00000 0.00000 -0.00003 -0.00003 -2.66790 D19 -2.67926 0.00000 0.00000 -0.00002 -0.00002 -2.67928 D20 0.58259 0.00000 0.00000 -0.00005 -0.00005 0.58254 D21 3.11025 0.00000 0.00000 -0.00002 -0.00002 3.11023 D22 -0.08640 0.00000 0.00000 -0.00005 -0.00005 -0.08645 D23 -3.10642 0.00000 0.00000 -0.00001 -0.00001 -3.10644 D24 0.06007 0.00000 0.00000 -0.00003 -0.00003 0.06005 D25 -1.33479 0.00000 0.00000 -0.00034 -0.00034 -1.33513 D26 0.78842 0.00000 0.00000 -0.00034 -0.00034 0.78809 D27 2.87728 0.00000 0.00000 -0.00033 -0.00033 2.87695 D28 1.23115 0.00000 0.00000 -0.00097 -0.00097 1.23018 D29 -2.97461 0.00000 0.00000 -0.00095 -0.00095 -2.97556 D30 -0.88952 0.00000 0.00000 -0.00098 -0.00098 -0.89050 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001510 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-7.469264D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4248 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0964 -DE/DX = 0.0 ! ! R3 R(1,9) 1.481 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4233 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0944 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4855 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3863 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0789 -DE/DX = 0.0 ! ! R9 R(4,7) 1.0757 -DE/DX = 0.0 ! ! R10 R(9,11) 1.2087 -DE/DX = 0.0 ! ! R11 R(9,13) 1.3841 -DE/DX = 0.0 ! ! R12 R(10,12) 1.2075 -DE/DX = 0.0 ! ! R13 R(10,14) 1.38 -DE/DX = 0.0 ! ! R14 R(13,15) 1.4521 -DE/DX = 0.0 ! ! R15 R(14,16) 1.4531 -DE/DX = 0.0 ! ! R16 R(15,17) 1.0945 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0957 -DE/DX = 0.0 ! ! R18 R(15,19) 1.0947 -DE/DX = 0.0 ! ! R19 R(16,20) 1.0947 -DE/DX = 0.0 ! ! R20 R(16,21) 1.0946 -DE/DX = 0.0 ! ! R21 R(16,22) 1.0953 -DE/DX = 0.0 ! ! A1 A(4,1,5) 119.6526 -DE/DX = 0.0 ! ! A2 A(4,1,9) 123.1948 -DE/DX = 0.0 ! ! A3 A(5,1,9) 113.648 -DE/DX = 0.0 ! ! A4 A(3,2,6) 123.1375 -DE/DX = 0.0 ! ! A5 A(3,2,10) 118.7576 -DE/DX = 0.0 ! ! A6 A(6,2,10) 114.2002 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.2667 -DE/DX = 0.0 ! ! A8 A(2,3,8) 126.11 -DE/DX = 0.0 ! ! A9 A(4,3,8) 130.311 -DE/DX = 0.0 ! ! A10 A(1,4,3) 103.8023 -DE/DX = 0.0 ! ! A11 A(1,4,7) 125.9642 -DE/DX = 0.0 ! ! A12 A(3,4,7) 129.8514 -DE/DX = 0.0 ! ! A13 A(1,9,11) 131.2324 -DE/DX = 0.0 ! ! A14 A(1,9,13) 107.0322 -DE/DX = 0.0 ! ! A15 A(11,9,13) 121.6413 -DE/DX = 0.0 ! ! A16 A(2,10,12) 129.3353 -DE/DX = 0.0 ! ! A17 A(2,10,14) 108.6262 -DE/DX = 0.0 ! ! A18 A(12,10,14) 122.0201 -DE/DX = 0.0 ! ! A19 A(9,13,15) 116.482 -DE/DX = 0.0 ! ! A20 A(10,14,16) 116.4618 -DE/DX = 0.0 ! ! A21 A(13,15,17) 108.3304 -DE/DX = 0.0 ! ! A22 A(13,15,18) 110.4687 -DE/DX = 0.0 ! ! A23 A(13,15,19) 102.7359 -DE/DX = 0.0 ! ! A24 A(17,15,18) 110.8974 -DE/DX = 0.0 ! ! A25 A(17,15,19) 112.0133 -DE/DX = 0.0 ! ! A26 A(18,15,19) 112.0506 -DE/DX = 0.0 ! ! A27 A(14,16,20) 108.8672 -DE/DX = 0.0 ! ! A28 A(14,16,21) 102.6236 -DE/DX = 0.0 ! ! A29 A(14,16,22) 110.1372 -DE/DX = 0.0 ! ! A30 A(20,16,21) 112.1721 -DE/DX = 0.0 ! ! A31 A(20,16,22) 110.6676 -DE/DX = 0.0 ! ! A32 A(21,16,22) 112.0518 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -135.0709 -DE/DX = 0.0 ! ! D2 D(5,1,4,7) 38.3952 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 67.4065 -DE/DX = 0.0 ! ! D4 D(9,1,4,7) -119.1274 -DE/DX = 0.0 ! ! D5 D(4,1,9,11) 1.5207 -DE/DX = 0.0 ! ! D6 D(4,1,9,13) 177.9492 -DE/DX = 0.0 ! ! D7 D(5,1,9,11) -157.2127 -DE/DX = 0.0 ! ! D8 D(5,1,9,13) 19.2158 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 58.5947 -DE/DX = 0.0 ! ! D10 D(6,2,3,8) -127.292 -DE/DX = 0.0 ! ! D11 D(10,2,3,4) -144.9593 -DE/DX = 0.0 ! ! D12 D(10,2,3,8) 29.154 -DE/DX = 0.0 ! ! D13 D(3,2,10,12) -24.1589 -DE/DX = 0.0 ! ! D14 D(3,2,10,14) 157.4053 -DE/DX = 0.0 ! ! D15 D(6,2,10,12) 134.319 -DE/DX = 0.0 ! ! D16 D(6,2,10,14) -44.1169 -DE/DX = 0.0 ! ! D17 D(2,3,4,1) 20.2516 -DE/DX = 0.0 ! ! D18 D(2,3,4,7) -152.8581 -DE/DX = 0.0 ! ! D19 D(8,3,4,1) -153.5104 -DE/DX = 0.0 ! ! D20 D(8,3,4,7) 33.3799 -DE/DX = 0.0 ! ! D21 D(1,9,13,15) 178.2041 -DE/DX = 0.0 ! ! D22 D(11,9,13,15) -4.9503 -DE/DX = 0.0 ! ! D23 D(2,10,14,16) -177.985 -DE/DX = 0.0 ! ! D24 D(12,10,14,16) 3.4418 -DE/DX = 0.0 ! ! D25 D(9,13,15,17) -76.478 -DE/DX = 0.0 ! ! D26 D(9,13,15,18) 45.1734 -DE/DX = 0.0 ! ! D27 D(9,13,15,19) 164.8562 -DE/DX = 0.0 ! ! D28 D(10,14,16,20) 70.5397 -DE/DX = 0.0 ! ! D29 D(10,14,16,21) -170.4326 -DE/DX = 0.0 ! ! D30 D(10,14,16,22) -50.9658 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.573113 -1.046619 -0.611448 2 6 0 -0.524973 -1.268568 -0.608277 3 6 0 -0.030250 -2.369653 0.145723 4 6 0 1.325716 -2.369228 -0.142826 5 1 0 2.184117 -0.894590 -1.508988 6 1 0 -0.421454 -1.193025 -1.695138 7 1 0 2.030615 -3.181736 -0.143171 8 1 0 -0.594675 -2.965725 0.845764 9 6 0 1.482180 0.150923 0.255142 10 6 0 -1.633920 -0.456838 -0.044313 11 8 0 1.231544 0.265509 1.432002 12 8 0 -2.470800 -0.765040 0.769769 13 8 0 1.830622 1.241538 -0.522572 14 8 0 -1.612802 0.789706 -0.635993 15 6 0 1.771023 2.541659 0.121521 16 6 0 -2.605874 1.743604 -0.171957 17 1 0 0.721417 2.844325 0.189505 18 1 0 2.230429 2.498354 1.115272 19 1 0 2.337803 3.177768 -0.565917 20 1 0 -2.349308 2.054902 0.845712 21 1 0 -2.506077 2.562132 -0.891875 22 1 0 -3.603466 1.292210 -0.198212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.109795 0.000000 3 C 2.212351 1.423255 0.000000 4 C 1.424818 2.202986 1.386328 0.000000 5 H 1.096365 2.879290 3.133257 2.185820 0.000000 6 H 2.274668 1.094391 2.219520 2.616435 2.629204 7 H 2.233230 3.226076 2.233854 1.075664 2.668344 8 H 3.241256 2.235941 1.078858 2.240764 4.190005 9 C 1.480998 2.605593 2.941551 2.556173 2.167480 10 C 3.309764 1.485505 2.503344 3.525108 4.112700 11 O 2.452353 3.098626 3.192290 3.070959 3.301916 12 O 4.282555 2.436964 2.986721 4.221348 5.184377 13 O 2.304316 3.443372 4.117057 3.665619 2.379289 14 O 3.677329 2.328226 3.618992 4.342461 4.244475 15 C 3.667718 4.507997 5.231267 4.938116 3.825835 16 C 5.044049 3.686965 4.863501 5.689784 5.629541 17 H 4.062801 4.371022 5.268063 5.258969 4.359341 18 H 3.997557 4.975196 5.454190 5.108294 4.289634 19 H 4.293282 5.288402 6.073548 5.654422 4.182954 20 H 5.208468 4.060509 5.044274 5.835746 5.898818 21 H 5.453578 4.321975 5.615054 6.289835 5.858982 22 H 5.695424 4.025278 5.127905 6.140524 6.324266 6 7 8 9 10 6 H 0.000000 7 H 3.517985 0.000000 8 H 3.103008 2.813681 0.000000 9 C 3.038686 3.400890 3.791525 0.000000 10 C 2.176526 4.567675 2.857758 3.188907 0.000000 11 O 3.826059 3.873394 3.757609 1.208697 3.303357 12 O 3.234000 5.190050 2.892859 4.090218 1.207513 13 O 3.517649 4.444018 5.045342 1.384085 3.887964 14 O 2.544075 5.411997 4.163587 3.283456 1.380002 15 C 4.696283 5.735391 6.037577 2.411826 4.540057 16 C 3.964286 6.764380 5.220963 4.408088 2.408928 17 H 4.599807 6.175604 5.993284 2.799550 4.062014 18 H 5.343891 5.821257 6.157111 2.609623 5.001099 19 H 5.290791 6.380938 6.952322 3.250849 5.408975 20 H 4.552095 6.898115 5.318405 4.319052 2.759123 21 H 4.369449 7.357592 6.101643 4.799560 3.254719 22 H 4.306087 7.194588 5.317210 5.231813 2.638554 11 12 13 14 15 11 O 0.000000 12 O 3.899734 0.000000 13 O 2.265366 4.919221 0.000000 14 O 3.555515 2.264854 3.474793 0.000000 15 C 2.681279 5.417337 1.452145 3.885027 0.000000 16 C 4.413981 2.682981 4.478561 1.453081 4.458728 17 H 2.907631 4.853295 2.075167 3.217372 1.094486 18 H 2.466513 5.733295 2.102847 4.555967 1.095660 19 H 3.700911 6.360224 2.002024 4.616820 1.094736 20 H 4.045759 2.823579 4.472760 2.082933 4.211712 21 H 4.964342 3.719191 4.548331 2.001227 4.395563 22 H 5.204713 2.540118 5.443997 2.099264 5.527068 16 17 18 19 20 16 C 0.000000 17 H 3.523224 0.000000 18 H 5.061269 1.803846 0.000000 19 H 5.162555 1.815090 1.816461 0.000000 20 H 1.094707 3.237770 4.609047 5.022205 0.000000 21 H 1.094637 3.415514 5.144628 4.893714 1.816884 22 H 1.095279 4.611290 6.100358 6.244135 1.801218 21 22 21 H 0.000000 22 H 1.816076 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.573113 -1.046619 -0.611448 2 6 0 -0.524973 -1.268568 -0.608277 3 6 0 -0.030250 -2.369653 0.145723 4 6 0 1.325716 -2.369228 -0.142826 5 1 0 2.184117 -0.894590 -1.508988 6 1 0 -0.421454 -1.193025 -1.695138 7 1 0 2.030615 -3.181736 -0.143171 8 1 0 -0.594675 -2.965725 0.845764 9 6 0 1.482180 0.150923 0.255142 10 6 0 -1.633920 -0.456838 -0.044313 11 8 0 1.231544 0.265509 1.432002 12 8 0 -2.470800 -0.765040 0.769769 13 8 0 1.830622 1.241538 -0.522572 14 8 0 -1.612802 0.789706 -0.635993 15 6 0 1.771023 2.541659 0.121521 16 6 0 -2.605874 1.743604 -0.171957 17 1 0 0.721417 2.844325 0.189505 18 1 0 2.230429 2.498354 1.115272 19 1 0 2.337803 3.177768 -0.565917 20 1 0 -2.349308 2.054902 0.845712 21 1 0 -2.506077 2.562132 -0.891875 22 1 0 -3.603466 1.292210 -0.198212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0989595 0.8902836 0.5732272 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RPM6|ZDO|C8H10O4|LEM215|30-Jan-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,1.57311262,-1. 04661908,-0.61144816|C,-0.52497328,-1.26856848,-0.60827667|C,-0.030249 8,-2.36965301,0.14572328|C,1.32571608,-2.36922785,-0.14282608|H,2.1841 1652,-0.89458978,-1.50898841|H,-0.42145433,-1.19302457,-1.69513834|H,2 .03061487,-3.18173624,-0.14317103|H,-0.59467529,-2.96572519,0.84576428 |C,1.48218019,0.15092311,0.25514205|C,-1.63391968,-0.45683787,-0.04431 297|O,1.23154352,0.26550893,1.43200179|O,-2.47079977,-0.76503995,0.769 76947|O,1.83062245,1.24153754,-0.52257162|O,-1.61280191,0.78970649,-0. 63599319|C,1.77102277,2.54165941,0.12152137|C,-2.60587444,1.74360392,- 0.17195665|H,0.72141694,2.84432484,0.18950463|H,2.23042938,2.49835423, 1.11527205|H,2.33780298,3.17776813,-0.56591719|H,-2.34930844,2.0549016 ,0.84571239|H,-2.50607726,2.56213182,-0.89187509|H,-3.60346636,1.29221 026,-0.19821186||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1507813|RMSD =7.518e-009|RMSF=1.520e-006|Dipole=0.4338593,0.3401054,-1.0816391|Pola r=0.,0.,0.,0.,0.,0.|PG=C01 [X(C8H10O4)]||@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 30 21:50:09 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\ts_opt_mo_lem215.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.57311262,-1.04661908,-0.61144816 C,0,-0.52497328,-1.26856848,-0.60827667 C,0,-0.0302498,-2.36965301,0.14572328 C,0,1.32571608,-2.36922785,-0.14282608 H,0,2.18411652,-0.89458978,-1.50898841 H,0,-0.42145433,-1.19302457,-1.69513834 H,0,2.03061487,-3.18173624,-0.14317103 H,0,-0.59467529,-2.96572519,0.84576428 C,0,1.48218019,0.15092311,0.25514205 C,0,-1.63391968,-0.45683787,-0.04431297 O,0,1.23154352,0.26550893,1.43200179 O,0,-2.47079977,-0.76503995,0.76976947 O,0,1.83062245,1.24153754,-0.52257162 O,0,-1.61280191,0.78970649,-0.63599319 C,0,1.77102277,2.54165941,0.12152137 C,0,-2.60587444,1.74360392,-0.17195665 H,0,0.72141694,2.84432484,0.18950463 H,0,2.23042938,2.49835423,1.11527205 H,0,2.33780298,3.17776813,-0.56591719 H,0,-2.34930844,2.0549016,0.84571239 H,0,-2.50607726,2.56213182,-0.89187509 H,0,-3.60346636,1.29221026,-0.19821186 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4248 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0964 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.481 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4233 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0944 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.4855 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3863 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0789 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.0757 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.2087 calculate D2E/DX2 analytically ! ! R11 R(9,13) 1.3841 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.2075 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.38 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.4521 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.4531 calculate D2E/DX2 analytically ! ! R16 R(15,17) 1.0945 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0957 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.0947 calculate D2E/DX2 analytically ! ! R19 R(16,20) 1.0947 calculate D2E/DX2 analytically ! ! R20 R(16,21) 1.0946 calculate D2E/DX2 analytically ! ! R21 R(16,22) 1.0953 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 119.6526 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 123.1948 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 113.648 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 123.1375 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 118.7576 calculate D2E/DX2 analytically ! ! A6 A(6,2,10) 114.2002 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.2667 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 126.11 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 130.311 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 103.8023 calculate D2E/DX2 analytically ! ! A11 A(1,4,7) 125.9642 calculate D2E/DX2 analytically ! ! A12 A(3,4,7) 129.8514 calculate D2E/DX2 analytically ! ! A13 A(1,9,11) 131.2324 calculate D2E/DX2 analytically ! ! A14 A(1,9,13) 107.0322 calculate D2E/DX2 analytically ! ! A15 A(11,9,13) 121.6413 calculate D2E/DX2 analytically ! ! A16 A(2,10,12) 129.3353 calculate D2E/DX2 analytically ! ! A17 A(2,10,14) 108.6262 calculate D2E/DX2 analytically ! ! A18 A(12,10,14) 122.0201 calculate D2E/DX2 analytically ! ! A19 A(9,13,15) 116.482 calculate D2E/DX2 analytically ! ! A20 A(10,14,16) 116.4618 calculate D2E/DX2 analytically ! ! A21 A(13,15,17) 108.3304 calculate D2E/DX2 analytically ! ! A22 A(13,15,18) 110.4687 calculate D2E/DX2 analytically ! ! A23 A(13,15,19) 102.7359 calculate D2E/DX2 analytically ! ! A24 A(17,15,18) 110.8974 calculate D2E/DX2 analytically ! ! A25 A(17,15,19) 112.0133 calculate D2E/DX2 analytically ! ! A26 A(18,15,19) 112.0506 calculate D2E/DX2 analytically ! ! A27 A(14,16,20) 108.8672 calculate D2E/DX2 analytically ! ! A28 A(14,16,21) 102.6236 calculate D2E/DX2 analytically ! ! A29 A(14,16,22) 110.1372 calculate D2E/DX2 analytically ! ! A30 A(20,16,21) 112.1721 calculate D2E/DX2 analytically ! ! A31 A(20,16,22) 110.6676 calculate D2E/DX2 analytically ! ! A32 A(21,16,22) 112.0518 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -135.0709 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,7) 38.3952 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 67.4065 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,7) -119.1274 calculate D2E/DX2 analytically ! ! D5 D(4,1,9,11) 1.5207 calculate D2E/DX2 analytically ! ! D6 D(4,1,9,13) 177.9492 calculate D2E/DX2 analytically ! ! D7 D(5,1,9,11) -157.2127 calculate D2E/DX2 analytically ! ! D8 D(5,1,9,13) 19.2158 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,4) 58.5947 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,8) -127.292 calculate D2E/DX2 analytically ! ! D11 D(10,2,3,4) -144.9593 calculate D2E/DX2 analytically ! ! D12 D(10,2,3,8) 29.154 calculate D2E/DX2 analytically ! ! D13 D(3,2,10,12) -24.1589 calculate D2E/DX2 analytically ! ! D14 D(3,2,10,14) 157.4053 calculate D2E/DX2 analytically ! ! D15 D(6,2,10,12) 134.319 calculate D2E/DX2 analytically ! ! D16 D(6,2,10,14) -44.1169 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,1) 20.2516 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,7) -152.8581 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,1) -153.5104 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,7) 33.3799 calculate D2E/DX2 analytically ! ! D21 D(1,9,13,15) 178.2041 calculate D2E/DX2 analytically ! ! D22 D(11,9,13,15) -4.9503 calculate D2E/DX2 analytically ! ! D23 D(2,10,14,16) -177.985 calculate D2E/DX2 analytically ! ! D24 D(12,10,14,16) 3.4418 calculate D2E/DX2 analytically ! ! D25 D(9,13,15,17) -76.478 calculate D2E/DX2 analytically ! ! D26 D(9,13,15,18) 45.1734 calculate D2E/DX2 analytically ! ! D27 D(9,13,15,19) 164.8562 calculate D2E/DX2 analytically ! ! D28 D(10,14,16,20) 70.5397 calculate D2E/DX2 analytically ! ! D29 D(10,14,16,21) -170.4326 calculate D2E/DX2 analytically ! ! D30 D(10,14,16,22) -50.9658 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.573113 -1.046619 -0.611448 2 6 0 -0.524973 -1.268568 -0.608277 3 6 0 -0.030250 -2.369653 0.145723 4 6 0 1.325716 -2.369228 -0.142826 5 1 0 2.184117 -0.894590 -1.508988 6 1 0 -0.421454 -1.193025 -1.695138 7 1 0 2.030615 -3.181736 -0.143171 8 1 0 -0.594675 -2.965725 0.845764 9 6 0 1.482180 0.150923 0.255142 10 6 0 -1.633920 -0.456838 -0.044313 11 8 0 1.231544 0.265509 1.432002 12 8 0 -2.470800 -0.765040 0.769769 13 8 0 1.830622 1.241538 -0.522572 14 8 0 -1.612802 0.789706 -0.635993 15 6 0 1.771023 2.541659 0.121521 16 6 0 -2.605874 1.743604 -0.171957 17 1 0 0.721417 2.844325 0.189505 18 1 0 2.230429 2.498354 1.115272 19 1 0 2.337803 3.177768 -0.565917 20 1 0 -2.349308 2.054902 0.845712 21 1 0 -2.506077 2.562132 -0.891875 22 1 0 -3.603466 1.292210 -0.198212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.109795 0.000000 3 C 2.212351 1.423255 0.000000 4 C 1.424818 2.202986 1.386328 0.000000 5 H 1.096365 2.879290 3.133257 2.185820 0.000000 6 H 2.274668 1.094391 2.219520 2.616435 2.629204 7 H 2.233230 3.226076 2.233854 1.075664 2.668344 8 H 3.241256 2.235941 1.078858 2.240764 4.190005 9 C 1.480998 2.605593 2.941551 2.556173 2.167480 10 C 3.309764 1.485505 2.503344 3.525108 4.112700 11 O 2.452353 3.098626 3.192290 3.070959 3.301916 12 O 4.282555 2.436964 2.986721 4.221348 5.184377 13 O 2.304316 3.443372 4.117057 3.665619 2.379289 14 O 3.677329 2.328226 3.618992 4.342461 4.244475 15 C 3.667718 4.507997 5.231267 4.938116 3.825835 16 C 5.044049 3.686965 4.863501 5.689784 5.629541 17 H 4.062801 4.371022 5.268063 5.258969 4.359341 18 H 3.997557 4.975196 5.454190 5.108294 4.289634 19 H 4.293282 5.288402 6.073548 5.654422 4.182954 20 H 5.208468 4.060509 5.044274 5.835746 5.898818 21 H 5.453578 4.321975 5.615054 6.289835 5.858982 22 H 5.695424 4.025278 5.127905 6.140524 6.324266 6 7 8 9 10 6 H 0.000000 7 H 3.517985 0.000000 8 H 3.103008 2.813681 0.000000 9 C 3.038686 3.400890 3.791525 0.000000 10 C 2.176526 4.567675 2.857758 3.188907 0.000000 11 O 3.826059 3.873394 3.757609 1.208697 3.303357 12 O 3.234000 5.190050 2.892859 4.090218 1.207513 13 O 3.517649 4.444018 5.045342 1.384085 3.887964 14 O 2.544075 5.411997 4.163587 3.283456 1.380002 15 C 4.696283 5.735391 6.037577 2.411826 4.540057 16 C 3.964286 6.764380 5.220963 4.408088 2.408928 17 H 4.599807 6.175604 5.993284 2.799550 4.062014 18 H 5.343891 5.821257 6.157111 2.609623 5.001099 19 H 5.290791 6.380938 6.952322 3.250849 5.408975 20 H 4.552095 6.898115 5.318405 4.319052 2.759123 21 H 4.369449 7.357592 6.101643 4.799560 3.254719 22 H 4.306087 7.194588 5.317210 5.231813 2.638554 11 12 13 14 15 11 O 0.000000 12 O 3.899734 0.000000 13 O 2.265366 4.919221 0.000000 14 O 3.555515 2.264854 3.474793 0.000000 15 C 2.681279 5.417337 1.452145 3.885027 0.000000 16 C 4.413981 2.682981 4.478561 1.453081 4.458728 17 H 2.907631 4.853295 2.075167 3.217372 1.094486 18 H 2.466513 5.733295 2.102847 4.555967 1.095660 19 H 3.700911 6.360224 2.002024 4.616820 1.094736 20 H 4.045759 2.823579 4.472760 2.082933 4.211712 21 H 4.964342 3.719191 4.548331 2.001227 4.395563 22 H 5.204713 2.540118 5.443997 2.099264 5.527068 16 17 18 19 20 16 C 0.000000 17 H 3.523224 0.000000 18 H 5.061269 1.803846 0.000000 19 H 5.162555 1.815090 1.816461 0.000000 20 H 1.094707 3.237770 4.609047 5.022205 0.000000 21 H 1.094637 3.415514 5.144628 4.893714 1.816884 22 H 1.095279 4.611290 6.100358 6.244135 1.801218 21 22 21 H 0.000000 22 H 1.816076 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.573113 -1.046619 -0.611448 2 6 0 -0.524973 -1.268568 -0.608277 3 6 0 -0.030250 -2.369653 0.145723 4 6 0 1.325716 -2.369228 -0.142826 5 1 0 2.184117 -0.894590 -1.508988 6 1 0 -0.421454 -1.193025 -1.695138 7 1 0 2.030615 -3.181736 -0.143171 8 1 0 -0.594675 -2.965725 0.845764 9 6 0 1.482180 0.150923 0.255142 10 6 0 -1.633920 -0.456838 -0.044313 11 8 0 1.231544 0.265509 1.432002 12 8 0 -2.470800 -0.765040 0.769769 13 8 0 1.830622 1.241538 -0.522572 14 8 0 -1.612802 0.789706 -0.635993 15 6 0 1.771023 2.541659 0.121521 16 6 0 -2.605874 1.743604 -0.171957 17 1 0 0.721417 2.844325 0.189505 18 1 0 2.230429 2.498354 1.115272 19 1 0 2.337803 3.177768 -0.565917 20 1 0 -2.349308 2.054902 0.845712 21 1 0 -2.506077 2.562132 -0.891875 22 1 0 -3.603466 1.292210 -0.198212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0989595 0.8902836 0.5732272 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.972752032568 -1.977823418606 -1.155469567907 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.992055720329 -2.397247012937 -1.149476320374 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.057163824812 -4.477995220735 0.275377089336 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.505240333922 -4.477191776388 -0.269902176883 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 4.127382068753 -1.690529673653 -2.851574833648 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.796433255732 -2.254489711389 -3.203347221004 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 3.837306003449 -6.012610109801 -0.270554037913 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.123773419647 -5.604408399857 1.598262861127 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 2.800914635866 0.285203352508 0.482148598433 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -3.087660717397 -0.863298473213 -0.083739378485 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 2.327279969999 0.501739169471 2.706091203852 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 33 - 36 -4.669134891656 -1.445716003174 1.454653482707 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 37 - 40 3.459375073646 2.346165943936 -0.987517247668 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O14 Shell 14 SP 6 bf 41 - 44 -3.047753923267 1.492328979810 -1.201852952530 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 3.346747992799 4.803040217242 0.229642107543 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 49 - 52 -4.924389040957 3.294933875234 -0.324950976278 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 53 - 53 1.363280424748 5.374994983345 0.358111850564 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 54 - 54 4.214900669605 4.721205289748 2.107558737112 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 55 - 55 4.417807363306 6.005111492287 -1.069428504042 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 56 - 56 -4.439549567872 3.883201237823 1.598164803238 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 -4.735799706984 4.841727438977 -1.685399665893 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -6.809564559346 2.441923473544 -0.374566132740 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.5014494783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\ts_opt_mo_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150781283429 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 69 RMS=2.23D-01 Max=3.54D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=4.72D-02 Max=3.55D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=1.18D-02 Max=1.69D-01 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=2.71D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=6.13D-04 Max=4.96D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=1.01D-04 Max=9.49D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=2.16D-05 Max=2.59D-04 NDo= 69 LinEq1: Iter= 7 NonCon= 63 RMS=4.59D-06 Max=6.79D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 37 RMS=1.17D-06 Max=1.69D-05 NDo= 69 LinEq1: Iter= 9 NonCon= 7 RMS=1.82D-07 Max=2.00D-06 NDo= 69 LinEq1: Iter= 10 NonCon= 3 RMS=2.37D-08 Max=1.17D-07 NDo= 69 LinEq1: Iter= 11 NonCon= 0 RMS=3.44D-09 Max=2.33D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 87.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18530 -1.18245 -1.12438 -1.12182 -1.11625 Alpha occ. eigenvalues -- -0.99079 -0.97465 -0.90664 -0.87145 -0.79753 Alpha occ. eigenvalues -- -0.75615 -0.69624 -0.66776 -0.65623 -0.62915 Alpha occ. eigenvalues -- -0.61971 -0.60777 -0.59772 -0.58575 -0.55269 Alpha occ. eigenvalues -- -0.53673 -0.53370 -0.52414 -0.51151 -0.50425 Alpha occ. eigenvalues -- -0.48396 -0.48048 -0.42336 -0.41854 -0.41741 Alpha occ. eigenvalues -- -0.40873 -0.38560 -0.37837 Alpha virt. eigenvalues -- -0.05229 -0.00245 0.03079 0.03628 0.04398 Alpha virt. eigenvalues -- 0.05029 0.10469 0.10871 0.12278 0.12471 Alpha virt. eigenvalues -- 0.13941 0.14356 0.16216 0.16221 0.17381 Alpha virt. eigenvalues -- 0.18384 0.18996 0.19083 0.19166 0.19217 Alpha virt. eigenvalues -- 0.19457 0.19895 0.20516 0.20610 0.20819 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18530 -1.18245 -1.12438 -1.12182 -1.11625 1 1 C 1S 0.09547 0.11889 -0.14859 -0.16322 0.30431 2 1PX -0.02226 -0.01677 0.04513 0.05494 -0.05320 3 1PY 0.02142 0.04132 0.07836 0.08472 -0.03932 4 1PZ 0.04675 0.06373 -0.03460 -0.03559 0.02064 5 2 C 1S 0.14371 0.00442 -0.15439 -0.20726 0.27539 6 1PX -0.04070 0.06717 -0.05752 -0.04601 0.07496 7 1PY 0.02076 -0.02017 0.08441 0.01415 -0.05768 8 1PZ 0.05324 -0.01298 -0.04577 -0.01521 0.03279 9 3 C 1S 0.09307 0.04230 -0.23323 -0.21482 0.31142 10 1PX -0.00234 0.03347 -0.04630 -0.06058 0.07201 11 1PY 0.04213 0.01269 -0.05304 -0.05596 0.07814 12 1PZ -0.01435 -0.01010 0.04270 0.04813 -0.07033 13 4 C 1S 0.06762 0.06860 -0.21916 -0.22736 0.30972 14 1PX -0.02410 -0.01278 0.06801 0.06500 -0.09125 15 1PY 0.03368 0.03636 -0.05437 -0.06149 0.08565 16 1PZ 0.00192 0.00216 0.00701 0.01061 -0.02246 17 5 H 1S 0.02417 0.03114 -0.03615 -0.03906 0.11418 18 6 H 1S 0.04419 0.00935 -0.04837 -0.09011 0.11466 19 7 H 1S 0.01465 0.01665 -0.06186 -0.06408 0.08731 20 8 H 1S 0.03159 0.00461 -0.07009 -0.05515 0.08522 21 9 C 1S 0.27695 0.42001 0.02473 0.03917 0.08408 22 1PX -0.03118 -0.03753 0.04009 0.05858 0.06566 23 1PY 0.02922 0.06087 0.14608 0.18347 0.03126 24 1PZ 0.13257 0.20814 -0.06470 -0.08879 -0.31269 25 10 C 1S 0.42708 -0.25865 0.03923 -0.08103 0.05178 26 1PX -0.16095 0.14000 0.02231 -0.12397 0.08652 27 1PY -0.01853 0.00644 0.23940 -0.15247 -0.02402 28 1PZ 0.14198 -0.10649 -0.13317 0.16413 -0.05274 29 11 O 1S 0.34303 0.53251 -0.05962 -0.08190 -0.38497 30 1PX 0.03626 0.06004 0.00612 0.01008 -0.01979 31 1PY -0.01367 -0.01612 0.04373 0.05442 0.02135 32 1PZ -0.17854 -0.27329 0.00879 0.01139 0.08144 33 12 O 1S 0.53426 -0.37546 -0.20279 0.27092 -0.08814 34 1PX 0.19144 -0.12386 -0.05831 0.04804 -0.00008 35 1PY 0.08075 -0.05701 0.04097 -0.01010 -0.01610 36 1PZ -0.19018 0.12840 0.02629 -0.03610 0.00953 37 13 O 1S 0.12064 0.20281 0.36381 0.48313 0.47249 38 1PX -0.02462 -0.03779 -0.02358 -0.02933 -0.03340 39 1PY -0.03093 -0.04537 0.02213 0.02698 -0.04397 40 1PZ 0.07384 0.11910 0.08985 0.11831 0.07766 41 14 O 1S 0.20605 -0.12864 0.60355 -0.47330 0.01647 42 1PX -0.05649 0.04625 -0.09783 0.04913 0.02271 43 1PY -0.08405 0.04530 -0.02699 0.05329 -0.03036 44 1PZ 0.08907 -0.05711 0.10048 -0.07077 -0.00325 45 15 C 1S 0.04767 0.07988 0.13999 0.18137 0.11750 46 1PX -0.00419 -0.00582 -0.00032 0.00169 0.00066 47 1PY -0.03743 -0.06209 -0.08369 -0.11114 -0.08989 48 1PZ 0.00249 0.00257 -0.02919 -0.03892 -0.03820 49 16 C 1S 0.07991 -0.05742 0.21416 -0.13614 -0.02167 50 1PX 0.02594 -0.01688 0.09144 -0.06665 -0.00153 51 1PY -0.05711 0.03857 -0.10339 0.07438 0.00329 52 1PZ 0.00198 -0.00049 -0.03538 0.02631 0.00096 53 17 H 1S 0.02082 0.03314 0.05345 0.06492 0.04129 54 18 H 1S 0.02606 0.04282 0.05293 0.06860 0.03799 55 19 H 1S 0.01092 0.01899 0.04843 0.06288 0.04044 56 20 H 1S 0.03546 -0.02435 0.07830 -0.04810 -0.00840 57 21 H 1S 0.01871 -0.01399 0.07471 -0.04633 -0.00822 58 22 H 1S 0.04105 -0.02936 0.07855 -0.04795 -0.00967 6 7 8 9 10 O O O O O Eigenvalues -- -0.99079 -0.97465 -0.90664 -0.87145 -0.79753 1 1 C 1S 0.29896 -0.12485 -0.29316 0.26388 -0.10391 2 1PX 0.05346 -0.03604 -0.06073 0.01969 -0.05591 3 1PY 0.05031 -0.18929 0.08609 0.14844 0.25147 4 1PZ 0.04265 -0.00548 -0.02622 -0.00080 0.06656 5 2 C 1S -0.32802 -0.07102 0.31521 0.20200 0.02029 6 1PX 0.12776 0.09051 -0.06275 -0.06513 0.10287 7 1PY -0.04262 -0.14016 -0.07015 0.12420 -0.17738 8 1PZ -0.03398 0.02468 0.05225 -0.04151 0.07733 9 3 C 1S -0.11450 0.22379 0.20317 -0.25678 0.28403 10 1PX 0.10358 0.08455 -0.16095 -0.11828 -0.13542 11 1PY -0.05400 -0.02954 0.06346 0.11358 0.00327 12 1PZ 0.02409 -0.01309 -0.02396 -0.03605 0.03996 13 4 C 1S 0.12967 0.22023 -0.23356 -0.23274 -0.26915 14 1PX 0.06808 -0.08361 -0.12890 0.11052 -0.20487 15 1PY 0.06589 -0.04141 -0.07222 0.14302 -0.01263 16 1PZ -0.02104 0.01605 0.04300 -0.06139 0.08617 17 5 H 1S 0.13369 -0.07693 -0.13004 0.13363 -0.07868 18 6 H 1S -0.12216 -0.04613 0.10666 0.11709 -0.03356 19 7 H 1S 0.05679 0.08822 -0.12247 -0.12605 -0.19608 20 8 H 1S -0.05567 0.08322 0.10885 -0.12978 0.18355 21 9 C 1S 0.21999 -0.24807 -0.02107 0.15918 0.23483 22 1PX 0.05322 -0.03831 -0.00812 -0.01133 0.00367 23 1PY -0.08091 0.02437 0.13281 -0.16935 -0.01281 24 1PZ -0.14524 0.16472 0.00367 -0.08117 -0.08759 25 10 C 1S -0.27789 -0.19404 0.05213 0.12986 -0.22371 26 1PX -0.17850 -0.08729 0.10448 0.09914 -0.03894 27 1PY 0.02886 -0.03061 -0.16056 -0.09695 -0.02853 28 1PZ 0.14790 0.09550 -0.01733 -0.04474 0.07509 29 11 O 1S -0.10549 0.10711 0.03746 -0.13086 -0.20360 30 1PX 0.01742 -0.01144 -0.00739 0.00368 0.02298 31 1PY -0.03198 0.01943 0.03302 -0.04584 -0.00182 32 1PZ -0.04377 0.05888 0.00030 -0.05497 -0.13158 33 12 O 1S 0.17571 0.08252 -0.10195 -0.10160 0.16640 34 1PX -0.05418 -0.03576 0.03189 0.04463 -0.06482 35 1PY 0.02255 -0.00319 -0.04676 -0.01685 -0.05583 36 1PZ 0.03822 0.03428 -0.00633 -0.03285 0.09434 37 13 O 1S -0.00611 -0.02265 0.13829 -0.25179 -0.21678 38 1PX -0.01411 0.03029 -0.01929 -0.00929 -0.05483 39 1PY -0.23686 0.32897 -0.13391 0.03934 -0.15593 40 1PZ -0.01716 0.01915 -0.00681 0.02409 0.09661 41 14 O 1S -0.00735 -0.02446 -0.17715 -0.19752 0.22808 42 1PX -0.14502 -0.12417 -0.07954 -0.02167 -0.00212 43 1PY 0.26066 0.23424 0.14373 0.01316 0.19022 44 1PZ 0.01230 0.00740 0.00492 0.01599 -0.07057 45 15 C 1S -0.26071 0.40168 -0.30104 0.33975 0.15861 46 1PX -0.00628 0.00886 -0.00666 -0.00637 -0.02326 47 1PY 0.01718 -0.00707 -0.05741 0.11846 0.11326 48 1PZ 0.02586 -0.03253 -0.00842 0.04976 0.10391 49 16 C 1S 0.33076 0.32535 0.38760 0.25899 -0.16357 50 1PX 0.02634 0.01928 -0.04218 -0.06624 0.12883 51 1PY -0.00628 0.00653 0.06445 0.07120 -0.06722 52 1PZ -0.02261 -0.01893 0.00743 0.03038 -0.08031 53 17 H 1S -0.10730 0.17332 -0.13907 0.17899 0.10798 54 18 H 1S -0.10547 0.16530 -0.13874 0.17262 0.11703 55 19 H 1S -0.11987 0.18885 -0.15333 0.17512 0.06948 56 20 H 1S 0.13724 0.13914 0.18198 0.13638 -0.11176 57 21 H 1S 0.15223 0.15467 0.19659 0.13477 -0.07015 58 22 H 1S 0.13634 0.13438 0.17925 0.13315 -0.12493 11 12 13 14 15 O O O O O Eigenvalues -- -0.75615 -0.69624 -0.66776 -0.65623 -0.62915 1 1 C 1S 0.16006 -0.19770 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-0.17815 0.12168 0.02678 21 9 C 1S -0.02492 -0.00608 0.00926 0.06999 -0.00159 22 1PX -0.18848 0.26800 0.15551 -0.04792 -0.00856 23 1PY -0.00942 0.02078 -0.12807 -0.05458 0.00050 24 1PZ -0.13517 0.14935 -0.13118 0.07213 0.01836 25 10 C 1S -0.03786 -0.04417 0.02192 -0.04417 0.06667 26 1PX 0.26797 0.18901 0.00929 -0.04348 -0.12912 27 1PY 0.07553 0.11049 0.00005 0.07242 -0.00207 28 1PZ 0.04830 0.07772 0.09131 0.10113 0.03412 29 11 O 1S 0.13690 -0.10992 0.19289 -0.12408 -0.01796 30 1PX -0.22813 0.29524 0.06811 0.01319 0.01102 31 1PY 0.00272 0.01489 -0.12183 -0.07262 0.03077 32 1PZ 0.10552 -0.05568 0.25586 -0.20099 -0.02944 33 12 O 1S 0.24401 0.15835 -0.07450 -0.06106 -0.14333 34 1PX -0.04339 -0.02135 0.11043 0.03903 0.16056 35 1PY -0.05599 0.01559 0.06260 0.13793 0.06480 36 1PZ 0.33400 0.28097 -0.01719 0.01461 -0.24646 37 13 O 1S 0.04315 -0.04785 0.13278 -0.00981 -0.05049 38 1PX -0.22726 0.35934 0.25814 -0.03333 0.02940 39 1PY -0.07765 0.06174 -0.30667 0.13988 0.11722 40 1PZ -0.18263 0.22812 -0.24807 -0.06583 0.08742 41 14 O 1S 0.07928 0.03565 -0.03410 -0.10280 0.02778 42 1PX 0.41266 0.28191 -0.02393 -0.11490 0.19855 43 1PY -0.03591 -0.03606 0.12474 0.15582 0.05724 44 1PZ 0.05477 0.15301 0.12260 0.31999 -0.08368 45 15 C 1S 0.02475 -0.03010 0.06372 -0.01289 -0.01421 46 1PX -0.19362 0.30254 0.22344 -0.02822 0.05444 47 1PY 0.12661 -0.15003 0.30857 -0.01475 -0.12089 48 1PZ -0.05269 0.10471 0.02895 -0.17539 -0.00302 49 16 C 1S 0.05527 0.03202 -0.01943 -0.03832 0.00063 50 1PX 0.03483 0.04862 0.13616 0.21490 0.20179 51 1PY 0.26313 0.14356 -0.03699 -0.18368 0.35824 52 1PZ 0.17343 0.22074 0.04274 0.21784 -0.08377 53 17 H 1S 0.16011 -0.22714 -0.04588 0.00198 -0.06442 54 18 H 1S -0.07327 0.13388 0.10747 -0.12239 0.00902 55 19 H 1S 0.01885 -0.01509 0.22266 0.05274 -0.03692 56 20 H 1S 0.19123 0.18538 0.02855 0.11172 0.05172 57 21 H 1S 0.08880 -0.00538 -0.04057 -0.20104 0.24574 58 22 H 1S -0.06275 -0.05412 -0.08446 -0.10587 -0.22617 21 22 23 24 25 O O O O O Eigenvalues -- 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56 20 H 1S 0.85080 57 21 H 1S 0.00000 0.84446 58 22 H 1S 0.00000 0.00000 0.84806 Gross orbital populations: 1 1 1 C 1S 1.14259 2 1PX 1.01453 3 1PY 0.98376 4 1PZ 1.06896 5 2 C 1S 1.15453 6 1PX 0.97433 7 1PY 0.99525 8 1PZ 1.10747 9 3 C 1S 1.11715 10 1PX 0.99129 11 1PY 0.97064 12 1PZ 0.99502 13 4 C 1S 1.11142 14 1PX 1.01076 15 1PY 1.00791 16 1PZ 1.00656 17 5 H 1S 0.81902 18 6 H 1S 0.80377 19 7 H 1S 0.82899 20 8 H 1S 0.82087 21 9 C 1S 1.08749 22 1PX 0.68602 23 1PY 0.81192 24 1PZ 0.79565 25 10 C 1S 1.09411 26 1PX 0.79075 27 1PY 0.77300 28 1PZ 0.73324 29 11 O 1S 1.85202 30 1PX 1.53134 31 1PY 1.82172 32 1PZ 1.29686 33 12 O 1S 1.85193 34 1PX 1.46167 35 1PY 1.76103 36 1PZ 1.41406 37 13 O 1S 1.85097 38 1PX 1.79976 39 1PY 1.26320 40 1PZ 1.52501 41 14 O 1S 1.85028 42 1PX 1.58478 43 1PY 1.34223 44 1PZ 1.65783 45 15 C 1S 1.10441 46 1PX 1.15277 47 1PY 0.81774 48 1PZ 1.09798 49 16 C 1S 1.10482 50 1PX 0.98927 51 1PY 0.95884 52 1PZ 1.12313 53 17 H 1S 0.85390 54 18 H 1S 0.84680 55 19 H 1S 0.84529 56 20 H 1S 0.85080 57 21 H 1S 0.84446 58 22 H 1S 0.84806 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209826 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.231582 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.074107 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136662 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.819022 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.803768 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.828991 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.820872 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.381086 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.391112 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.501946 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.488688 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.438937 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.435119 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.172904 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.176059 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853901 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846798 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.845291 0.000000 0.000000 0.000000 20 H 0.000000 0.850804 0.000000 0.000000 21 H 0.000000 0.000000 0.844462 0.000000 22 H 0.000000 0.000000 0.000000 0.848064 Mulliken charges: 1 1 C -0.209826 2 C -0.231582 3 C -0.074107 4 C -0.136662 5 H 0.180978 6 H 0.196232 7 H 0.171009 8 H 0.179128 9 C 0.618914 10 C 0.608888 11 O -0.501946 12 O -0.488688 13 O -0.438937 14 O -0.435119 15 C -0.172904 16 C -0.176059 17 H 0.146099 18 H 0.153202 19 H 0.154709 20 H 0.149196 21 H 0.155538 22 H 0.151936 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028847 2 C -0.035350 3 C 0.105020 4 C 0.034347 9 C 0.618914 10 C 0.608888 11 O -0.501946 12 O -0.488688 13 O -0.438937 14 O -0.435119 15 C 0.281107 16 C 0.280611 APT charges: 1 1 C -0.325618 2 C -0.368267 3 C -0.176374 4 C -0.246775 5 H 0.207750 6 H 0.161635 7 H 0.213441 8 H 0.203997 9 C 1.380050 10 C 1.452097 11 O -0.742053 12 O -0.799361 13 O -0.806708 14 O -0.809674 15 C -0.114065 16 C -0.095397 17 H 0.125732 18 H 0.150520 19 H 0.156723 20 H 0.133907 21 H 0.147126 22 H 0.151343 Sum of APT charges = 0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.117868 2 C -0.206631 3 C 0.027623 4 C -0.033334 9 C 1.380050 10 C 1.452097 11 O -0.742053 12 O -0.799361 13 O -0.806708 14 O -0.809674 15 C 0.318910 16 C 0.336979 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1028 Y= 0.8645 Z= -2.7493 Tot= 3.0857 N-N= 4.285014494783D+02 E-N=-7.723848806036D+02 KE=-3.962518353377D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.185304 -0.988645 2 O -1.182453 -0.981389 3 O -1.124376 -0.964057 4 O -1.121818 -0.963708 5 O -1.116245 -1.002449 6 O -0.990790 -0.934741 7 O -0.974648 -0.918401 8 O -0.906643 -0.890837 9 O -0.871447 -0.849374 10 O -0.797528 -0.739425 11 O -0.756149 -0.685945 12 O -0.696242 -0.636560 13 O -0.667755 -0.587579 14 O -0.656232 -0.578988 15 O -0.629150 -0.534526 16 O -0.619714 -0.507103 17 O -0.607767 -0.502477 18 O -0.597720 -0.507042 19 O -0.585748 -0.529265 20 O -0.552686 -0.501636 21 O -0.536733 -0.483824 22 O -0.533697 -0.473641 23 O -0.524141 -0.452912 24 O -0.511507 -0.458386 25 O -0.504253 -0.466341 26 O -0.483963 -0.403272 27 O -0.480480 -0.400135 28 O -0.423357 -0.303777 29 O -0.418541 -0.291242 30 O -0.417408 -0.285192 31 O -0.408732 -0.262396 32 O -0.385598 -0.348031 33 O -0.378373 -0.379298 34 V -0.052288 -0.304024 35 V -0.002448 -0.280988 36 V 0.030794 -0.212932 37 V 0.036284 -0.216484 38 V 0.043981 -0.201087 39 V 0.050290 -0.199539 40 V 0.104686 -0.182737 41 V 0.108707 -0.182060 42 V 0.122782 -0.122076 43 V 0.124708 -0.124235 44 V 0.139411 -0.174531 45 V 0.143555 -0.186259 46 V 0.162158 -0.102484 47 V 0.162206 -0.103733 48 V 0.173813 -0.249119 49 V 0.183844 -0.234883 50 V 0.189962 -0.252615 51 V 0.190826 -0.242959 52 V 0.191656 -0.233266 53 V 0.192175 -0.248148 54 V 0.194572 -0.226045 55 V 0.198946 -0.236084 56 V 0.205159 -0.265208 57 V 0.206103 -0.253863 58 V 0.208190 -0.270938 Total kinetic energy from orbitals=-3.962518353377D+01 Exact polarizability: 101.176 0.899 97.886 -13.708 -12.576 62.799 Approx polarizability: 71.338 1.607 69.931 -17.874 -14.866 55.804 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -687.6711 -1.2474 -0.8527 -0.6075 0.0676 0.7467 Low frequencies --- 1.1240 31.0921 39.2774 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 65.0789122 33.7664557 47.0820401 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -687.6711 31.0921 39.2774 Red. masses -- 3.0747 5.8994 5.2558 Frc consts -- 0.8567 0.0034 0.0048 IR Inten -- 25.1059 0.9738 1.8912 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.06 0.06 -0.01 0.02 -0.04 -0.04 0.05 -0.02 2 6 -0.18 -0.09 0.04 -0.02 0.04 0.01 -0.04 -0.03 0.01 3 6 -0.06 0.11 0.00 0.00 0.01 -0.04 0.01 0.02 0.04 4 6 0.04 0.06 -0.10 -0.01 0.01 -0.09 0.01 0.06 0.02 5 1 0.54 -0.04 0.23 -0.04 0.05 -0.06 -0.06 0.04 -0.03 6 1 0.33 0.33 0.12 -0.04 0.07 0.01 -0.04 -0.05 0.01 7 1 -0.15 -0.12 -0.32 -0.02 0.00 -0.14 0.04 0.08 0.03 8 1 0.10 0.19 0.21 0.01 0.00 -0.04 0.04 0.02 0.06 9 6 -0.02 -0.01 -0.03 0.03 -0.02 0.01 -0.03 0.07 -0.04 10 6 -0.08 -0.03 -0.01 0.01 0.04 0.05 -0.08 -0.07 0.00 11 8 -0.01 -0.01 -0.02 0.05 -0.06 0.02 -0.17 0.12 -0.07 12 8 -0.04 0.01 0.03 0.17 0.12 0.25 -0.12 -0.14 -0.08 13 8 -0.01 0.00 -0.01 0.05 0.01 0.06 0.21 0.02 -0.01 14 8 -0.01 -0.01 0.00 -0.19 -0.06 -0.18 -0.06 -0.04 0.07 15 6 0.00 0.00 0.00 0.16 -0.02 0.14 0.38 0.02 -0.01 16 6 0.00 0.00 0.00 -0.23 -0.08 -0.22 -0.09 -0.07 0.09 17 1 0.00 0.00 0.00 0.19 0.04 0.21 0.42 0.18 -0.02 18 1 0.00 -0.01 0.00 0.20 -0.11 0.12 0.35 -0.05 0.00 19 1 0.00 0.00 0.00 0.17 -0.02 0.16 0.48 -0.06 0.01 20 1 0.00 0.00 0.00 -0.27 -0.02 -0.23 -0.08 -0.07 0.08 21 1 0.01 0.00 0.00 -0.26 -0.11 -0.26 -0.12 -0.06 0.09 22 1 0.00 0.01 0.00 -0.21 -0.13 -0.22 -0.08 -0.10 0.10 4 5 6 A A A Frequencies -- 43.4956 54.8278 73.5125 Red. masses -- 1.0343 1.0477 6.3104 Frc consts -- 0.0012 0.0019 0.0201 IR Inten -- 0.0099 0.0372 1.1492 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.03 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.09 0.03 3 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.04 0.06 0.03 4 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.04 -0.01 0.04 5 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 6 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.05 0.10 0.03 7 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.08 -0.04 0.05 8 1 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.08 0.08 0.01 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.15 -0.02 0.04 10 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.04 -0.03 11 8 -0.02 0.00 0.00 0.02 0.00 0.00 0.41 -0.04 0.10 12 8 0.01 0.00 0.00 -0.02 -0.01 -0.02 -0.16 -0.09 -0.18 13 8 0.00 0.00 0.01 -0.02 0.01 0.00 -0.05 -0.01 -0.04 14 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.05 0.09 0.09 15 6 -0.01 0.00 0.01 0.02 -0.01 0.02 0.05 0.00 -0.04 16 6 0.03 0.01 0.01 0.00 0.00 -0.01 -0.25 -0.06 -0.04 17 1 0.00 0.03 -0.09 0.00 -0.20 0.56 0.08 0.13 -0.21 18 1 -0.10 -0.01 0.05 0.53 0.07 -0.21 -0.10 -0.05 0.03 19 1 0.08 -0.02 0.06 -0.45 0.10 -0.26 0.24 -0.08 0.04 20 1 0.39 0.40 -0.20 0.06 0.08 -0.05 -0.29 0.14 -0.09 21 1 -0.36 -0.22 -0.32 -0.07 -0.05 -0.08 -0.43 -0.14 -0.16 22 1 0.07 -0.12 0.56 0.01 -0.03 0.09 -0.16 -0.26 0.05 7 8 9 A A A Frequencies -- 96.4561 130.1788 167.4235 Red. masses -- 3.9338 4.2796 4.1157 Frc consts -- 0.0216 0.0427 0.0680 IR Inten -- 0.6215 6.8277 4.6022 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 0.13 0.01 -0.02 -0.10 0.00 -0.03 -0.08 2 6 0.07 0.10 -0.10 0.02 0.03 0.09 0.00 0.00 0.00 3 6 -0.08 -0.01 -0.15 0.06 0.03 0.07 0.02 0.12 0.17 4 6 -0.05 -0.06 0.06 0.03 -0.02 -0.08 0.00 0.03 0.11 5 1 0.20 -0.09 0.20 -0.06 0.00 -0.14 -0.06 -0.10 -0.13 6 1 0.16 0.21 -0.08 -0.07 -0.01 0.08 -0.03 -0.17 -0.01 7 1 -0.08 -0.09 0.13 0.01 -0.03 -0.14 -0.02 0.02 0.19 8 1 -0.22 -0.04 -0.28 0.11 0.06 0.13 0.03 0.25 0.29 9 6 0.03 -0.02 0.07 0.03 -0.04 -0.06 0.09 -0.02 -0.08 10 6 0.07 0.06 -0.05 0.04 0.06 0.10 -0.04 0.01 -0.09 11 8 -0.09 0.07 0.03 -0.12 -0.07 -0.09 0.05 -0.07 -0.08 12 8 0.14 -0.02 0.00 -0.05 0.03 -0.01 -0.01 0.01 -0.05 13 8 0.11 -0.09 0.01 0.20 -0.03 0.03 0.19 0.01 0.02 14 8 -0.07 0.08 0.00 0.13 0.10 0.18 -0.16 -0.02 -0.16 15 6 -0.05 -0.02 -0.15 -0.14 -0.04 0.01 -0.13 -0.03 0.09 16 6 -0.14 -0.04 0.13 -0.14 -0.02 -0.14 0.01 0.01 0.15 17 1 -0.09 -0.16 -0.11 -0.22 -0.29 -0.03 -0.20 -0.26 0.04 18 1 0.03 0.18 -0.19 -0.17 0.08 0.03 -0.18 0.01 0.12 19 1 -0.20 -0.02 -0.28 -0.27 0.09 0.02 -0.22 0.13 0.16 20 1 -0.11 -0.09 0.14 -0.34 0.21 -0.16 0.19 -0.19 0.17 21 1 -0.27 0.02 0.18 -0.21 -0.14 -0.27 -0.01 0.13 0.28 22 1 -0.10 -0.14 0.16 -0.04 -0.23 -0.19 -0.04 0.12 0.22 10 11 12 A A A Frequencies -- 175.8921 239.2141 275.2443 Red. masses -- 4.5928 4.2820 4.7679 Frc consts -- 0.0837 0.1444 0.2128 IR Inten -- 3.7217 6.9567 15.3060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.03 0.00 0.06 -0.06 -0.05 0.01 0.03 2 6 -0.08 -0.02 0.03 0.06 0.02 0.09 -0.09 -0.17 -0.01 3 6 -0.02 -0.09 -0.12 0.15 0.06 0.10 -0.02 -0.13 -0.01 4 6 -0.03 0.02 -0.13 0.11 0.02 -0.13 -0.02 -0.01 -0.04 5 1 -0.12 0.15 -0.01 -0.11 0.22 -0.09 -0.03 0.02 0.04 6 1 -0.06 0.11 0.04 -0.02 -0.08 0.07 -0.04 -0.19 -0.01 7 1 0.00 0.04 -0.27 0.10 0.02 -0.30 0.01 0.01 -0.13 8 1 0.01 -0.22 -0.20 0.25 0.10 0.21 0.05 -0.18 -0.01 9 6 0.08 0.03 0.11 -0.06 -0.05 0.12 -0.01 0.04 0.00 10 6 -0.11 -0.08 0.06 0.02 0.05 -0.02 0.03 -0.01 -0.07 11 8 0.11 0.06 0.11 -0.09 -0.18 0.12 0.06 0.10 0.01 12 8 -0.12 -0.03 0.06 -0.04 0.09 -0.07 -0.06 0.30 -0.03 13 8 0.24 -0.01 0.10 -0.08 -0.09 0.09 0.04 0.03 0.01 14 8 -0.06 -0.12 -0.03 -0.05 0.03 -0.09 0.15 0.02 -0.06 15 6 -0.08 0.08 -0.13 0.06 0.03 -0.20 -0.01 0.03 0.03 16 6 0.10 0.06 -0.07 -0.03 -0.01 0.08 -0.05 -0.25 0.12 17 1 -0.16 -0.15 -0.20 0.09 0.13 -0.19 -0.03 -0.01 0.02 18 1 -0.08 0.35 -0.12 0.15 0.22 -0.23 -0.03 0.03 0.04 19 1 -0.23 0.09 -0.23 0.05 -0.17 -0.39 -0.03 0.06 0.05 20 1 0.14 0.04 -0.07 0.05 -0.11 0.09 -0.04 -0.33 0.15 21 1 0.26 0.02 -0.09 -0.09 0.06 0.15 -0.33 -0.14 0.22 22 1 0.03 0.23 -0.07 -0.03 -0.02 0.11 0.06 -0.51 0.18 13 14 15 A A A Frequencies -- 299.4829 351.0514 411.4215 Red. masses -- 5.2950 3.7768 4.4868 Frc consts -- 0.2798 0.2742 0.4475 IR Inten -- 11.6970 4.5595 5.0597 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.06 -0.10 0.02 -0.01 0.01 0.11 -0.06 2 6 0.15 0.11 0.23 -0.02 -0.04 -0.03 -0.09 -0.04 -0.15 3 6 0.12 -0.13 -0.05 -0.02 0.10 0.15 0.12 0.07 -0.11 4 6 0.10 -0.13 -0.10 -0.07 -0.02 -0.19 0.16 0.17 0.12 5 1 -0.01 -0.01 0.00 -0.13 0.16 -0.01 -0.01 0.18 -0.06 6 1 0.10 0.22 0.21 -0.07 -0.22 -0.05 -0.08 -0.01 -0.14 7 1 0.10 -0.13 -0.25 -0.17 -0.11 -0.53 0.30 0.29 0.44 8 1 0.10 -0.32 -0.23 0.09 0.34 0.43 0.15 0.02 -0.12 9 6 0.05 -0.03 -0.01 -0.05 -0.02 0.08 -0.05 -0.04 0.06 10 6 0.02 0.06 0.10 0.04 0.01 -0.07 -0.09 -0.05 -0.05 11 8 -0.03 0.21 -0.05 0.03 0.23 0.08 0.02 0.06 0.07 12 8 -0.15 0.07 -0.07 0.13 -0.11 -0.03 -0.04 0.09 0.06 13 8 -0.05 -0.05 -0.11 0.00 -0.09 0.00 0.01 -0.17 -0.06 14 8 -0.13 -0.01 -0.08 0.04 0.03 -0.01 -0.01 0.01 0.07 15 6 -0.03 -0.15 0.10 -0.03 -0.11 0.04 -0.02 -0.24 0.00 16 6 -0.02 0.06 0.04 0.01 0.00 -0.01 -0.03 0.04 0.00 17 1 -0.03 -0.14 0.14 -0.04 -0.14 0.03 -0.04 -0.28 0.02 18 1 -0.07 -0.33 0.12 -0.06 -0.15 0.05 -0.06 -0.31 0.02 19 1 0.01 -0.03 0.25 -0.02 -0.06 0.09 -0.03 -0.14 0.10 20 1 0.08 -0.02 0.04 0.00 0.00 -0.01 -0.06 0.09 -0.01 21 1 0.03 0.10 0.08 -0.01 0.01 -0.01 0.02 -0.01 -0.05 22 1 -0.06 0.16 0.07 0.02 -0.03 -0.02 -0.03 0.05 -0.02 16 17 18 A A A Frequencies -- 438.8163 563.4149 623.3213 Red. masses -- 4.6528 4.8609 7.9232 Frc consts -- 0.5279 0.9091 1.8137 IR Inten -- 2.5821 8.8847 8.5092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 -0.03 0.16 0.05 0.07 0.13 -0.01 2 6 0.10 0.28 -0.01 -0.08 -0.01 0.21 -0.10 -0.07 0.03 3 6 -0.08 0.23 -0.03 -0.08 -0.12 0.02 -0.06 -0.06 0.05 4 6 -0.09 0.06 -0.01 -0.06 0.21 0.03 -0.10 0.14 -0.01 5 1 -0.07 0.03 -0.07 0.14 0.14 0.15 -0.27 0.02 -0.25 6 1 0.08 0.47 0.00 0.16 0.20 0.23 -0.11 -0.24 0.02 7 1 -0.18 0.00 0.04 0.04 0.28 -0.07 -0.10 0.13 -0.17 8 1 -0.22 0.31 -0.07 -0.01 -0.43 -0.20 -0.03 -0.26 -0.10 9 6 0.02 -0.01 0.02 -0.17 0.11 -0.03 0.64 -0.02 0.18 10 6 0.00 -0.03 0.12 0.06 0.12 0.05 -0.05 0.02 -0.05 11 8 -0.03 -0.01 0.01 0.04 -0.13 0.03 -0.20 -0.03 0.01 12 8 -0.10 0.01 0.04 0.08 -0.14 -0.04 0.03 -0.04 0.02 13 8 -0.02 -0.04 -0.03 0.08 -0.03 -0.12 -0.12 0.01 -0.12 14 8 0.11 -0.15 -0.06 0.06 0.08 -0.12 0.03 0.03 -0.02 15 6 -0.01 -0.07 0.00 -0.01 -0.12 -0.02 0.00 -0.05 -0.02 16 6 0.13 -0.24 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 17 1 -0.01 -0.07 0.01 -0.03 -0.20 0.02 0.01 -0.03 0.05 18 1 -0.01 -0.10 0.00 -0.03 -0.23 0.00 -0.02 -0.18 -0.01 19 1 0.00 -0.04 0.03 -0.04 0.06 0.13 0.02 0.04 0.09 20 1 0.14 -0.30 0.02 0.04 -0.11 0.02 0.00 -0.02 0.01 21 1 0.01 -0.17 0.07 -0.14 0.08 0.10 -0.05 0.02 0.03 22 1 0.15 -0.30 0.03 0.06 -0.13 0.01 0.02 -0.05 0.00 19 20 21 A A A Frequencies -- 640.7596 671.8276 722.7922 Red. masses -- 4.5903 3.7687 4.1093 Frc consts -- 1.1104 1.0022 1.2649 IR Inten -- 3.6040 29.6571 26.5703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 0.22 0.05 0.05 0.02 -0.07 -0.06 0.18 2 6 0.17 0.02 -0.05 0.00 -0.09 -0.14 -0.16 0.01 -0.07 3 6 0.00 0.02 0.06 -0.05 -0.01 -0.01 0.12 0.09 -0.11 4 6 -0.01 -0.05 -0.05 -0.07 0.06 -0.03 0.14 -0.18 0.00 5 1 -0.03 0.07 0.23 0.39 0.02 0.24 -0.17 -0.02 0.11 6 1 0.26 -0.01 -0.05 -0.43 -0.40 -0.19 -0.50 -0.17 -0.10 7 1 -0.09 -0.11 -0.52 -0.05 0.07 0.03 0.13 -0.17 0.03 8 1 -0.05 0.12 0.09 0.01 0.21 0.22 0.19 0.33 0.16 9 6 -0.02 0.17 0.02 0.01 0.04 0.02 0.03 0.06 0.03 10 6 -0.05 -0.15 -0.15 0.28 0.06 0.25 -0.06 0.12 0.11 11 8 -0.03 -0.16 0.05 0.00 -0.02 0.03 -0.02 -0.06 0.04 12 8 0.01 0.12 0.01 -0.06 0.05 -0.11 -0.05 -0.11 0.06 13 8 0.06 0.05 -0.20 0.01 0.00 -0.04 0.03 0.05 -0.11 14 8 -0.05 -0.06 0.12 -0.10 -0.09 0.02 0.07 0.08 -0.12 15 6 0.00 -0.04 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.00 16 6 -0.02 0.03 0.01 -0.01 0.01 0.01 0.02 -0.02 -0.01 17 1 -0.03 -0.13 0.06 -0.01 -0.04 0.01 -0.01 -0.02 0.04 18 1 -0.03 -0.26 0.00 -0.01 -0.07 0.00 -0.01 -0.10 0.00 19 1 -0.03 0.22 0.22 -0.01 0.03 0.04 -0.02 0.17 0.13 20 1 -0.04 0.12 -0.02 0.00 0.06 -0.02 0.03 -0.13 0.02 21 1 0.15 -0.08 -0.11 0.15 -0.07 -0.07 -0.22 0.13 0.14 22 1 -0.06 0.14 -0.01 -0.06 0.13 0.00 0.08 -0.18 0.01 22 23 24 A A A Frequencies -- 814.4758 868.1113 899.2570 Red. masses -- 1.5043 1.3612 1.7218 Frc consts -- 0.5879 0.6044 0.8203 IR Inten -- 22.7572 67.7525 4.6668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.02 -0.01 0.00 -0.04 -0.11 0.04 0.03 2 6 -0.06 -0.08 -0.03 0.01 -0.02 0.04 0.08 0.01 0.00 3 6 -0.01 0.01 -0.03 -0.02 -0.04 -0.02 -0.02 -0.09 -0.06 4 6 0.06 0.00 0.07 -0.04 -0.06 -0.11 0.02 0.05 0.03 5 1 -0.43 0.01 -0.21 0.06 0.07 0.02 0.46 -0.10 0.37 6 1 0.46 0.64 0.07 0.19 0.25 0.07 0.04 0.10 0.00 7 1 0.00 -0.05 -0.23 0.21 0.17 0.75 0.15 0.16 -0.24 8 1 0.03 0.15 0.13 0.13 0.23 0.35 0.15 0.37 0.47 9 6 0.03 -0.01 0.00 0.01 0.01 0.04 0.07 0.00 -0.04 10 6 0.10 0.00 0.05 0.00 -0.01 -0.02 -0.04 -0.01 0.00 11 8 -0.01 0.00 -0.01 -0.02 0.00 0.05 0.01 0.00 -0.07 12 8 0.02 0.01 -0.05 0.01 0.00 -0.01 -0.03 -0.01 0.04 13 8 -0.01 0.00 0.00 0.01 0.02 -0.05 -0.03 -0.02 0.06 14 8 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 -0.02 15 6 0.00 0.01 0.00 0.00 0.02 -0.01 -0.01 -0.04 0.01 16 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 0.00 17 1 0.00 0.00 0.00 -0.01 -0.02 0.02 0.01 0.01 -0.04 18 1 0.00 0.02 0.00 -0.01 -0.06 0.00 0.01 0.10 0.00 19 1 0.00 -0.01 -0.01 -0.01 0.12 0.08 0.02 -0.19 -0.13 20 1 -0.02 0.04 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 21 1 0.04 -0.02 -0.03 0.01 -0.01 -0.01 -0.11 0.08 0.06 22 1 -0.02 0.04 -0.01 -0.01 0.01 0.00 0.02 -0.05 0.01 25 26 27 A A A Frequencies -- 946.4410 958.5534 977.8104 Red. masses -- 1.9850 2.6280 2.4227 Frc consts -- 1.0476 1.4227 1.3648 IR Inten -- 14.3584 41.9194 7.1249 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.01 -0.07 0.02 0.02 0.11 0.10 0.07 0.17 2 6 0.09 0.01 0.01 -0.09 0.08 0.13 0.04 -0.03 -0.06 3 6 -0.07 -0.12 -0.09 -0.02 -0.01 -0.12 -0.01 0.01 0.05 4 6 -0.01 0.04 0.09 0.02 0.01 0.01 -0.05 -0.02 -0.10 5 1 -0.41 0.08 -0.40 -0.30 0.02 -0.12 -0.55 0.15 -0.26 6 1 -0.15 -0.19 -0.02 -0.33 -0.22 0.07 0.07 -0.06 -0.05 7 1 -0.20 -0.14 -0.23 0.07 0.06 0.06 0.10 0.12 0.32 8 1 0.02 0.40 0.43 0.19 0.22 0.27 -0.06 -0.01 -0.01 9 6 -0.06 0.00 0.02 0.01 0.02 -0.04 0.00 0.09 -0.07 10 6 -0.02 -0.03 0.01 -0.01 0.10 -0.10 0.01 -0.05 0.04 11 8 0.00 0.01 0.06 0.01 -0.01 -0.05 0.02 -0.02 -0.08 12 8 -0.03 -0.01 0.03 0.08 0.03 -0.07 -0.03 -0.01 0.03 13 8 0.02 0.01 -0.03 -0.01 0.00 0.04 -0.02 0.01 0.08 14 8 0.02 0.01 -0.02 -0.07 -0.04 0.08 0.03 0.01 -0.03 15 6 0.00 0.03 -0.01 -0.01 -0.05 0.00 -0.02 -0.12 0.01 16 6 -0.02 0.04 0.00 0.06 -0.14 0.01 -0.03 0.07 0.00 17 1 0.00 -0.01 0.03 0.01 0.03 -0.02 0.02 0.05 -0.06 18 1 0.00 -0.09 -0.01 0.01 0.08 0.00 0.03 0.15 -0.01 19 1 -0.01 0.14 0.10 0.02 -0.18 -0.12 0.04 -0.40 -0.25 20 1 0.00 -0.03 0.01 0.03 0.08 -0.04 -0.01 -0.04 0.02 21 1 -0.12 0.10 0.07 0.41 -0.33 -0.22 -0.19 0.16 0.10 22 1 0.02 -0.04 0.01 -0.07 0.16 -0.01 0.03 -0.08 0.01 28 29 30 A A A Frequencies -- 1067.0240 1068.5815 1078.4728 Red. masses -- 1.2759 1.2656 2.1889 Frc consts -- 0.8559 0.8515 1.5000 IR Inten -- 4.2688 4.3946 14.1634 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.01 -0.11 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.04 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.01 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.03 5 1 0.03 0.01 0.02 0.00 0.00 0.00 0.18 -0.11 0.04 6 1 0.02 0.02 0.00 -0.02 0.01 0.00 -0.04 0.08 0.04 7 1 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.57 -0.54 0.19 8 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.23 -0.09 0.04 9 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 0.16 0.01 10 6 0.00 0.01 0.00 0.01 0.00 0.00 0.02 -0.04 -0.01 11 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.05 12 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 13 8 0.06 0.02 0.01 0.00 0.00 0.00 -0.01 0.12 0.03 14 8 0.00 0.00 0.00 0.04 0.00 0.04 0.01 -0.01 0.00 15 6 -0.13 -0.01 -0.04 0.01 0.00 0.00 0.01 -0.18 -0.02 16 6 -0.01 -0.01 -0.01 -0.10 -0.02 -0.09 -0.01 0.02 0.01 17 1 0.15 0.66 0.34 -0.01 -0.06 -0.03 0.00 -0.08 -0.11 18 1 0.23 -0.45 -0.18 -0.02 0.04 0.01 -0.01 0.16 0.00 19 1 0.23 -0.24 0.01 -0.02 0.02 0.00 -0.01 -0.24 -0.16 20 1 0.05 -0.03 -0.01 0.59 -0.43 -0.08 -0.02 0.01 0.01 21 1 0.02 0.01 0.01 0.07 0.20 0.21 -0.03 0.02 0.01 22 1 -0.03 0.04 0.03 -0.26 0.42 0.33 0.00 -0.01 0.00 31 32 33 A A A Frequencies -- 1096.8715 1104.6442 1121.3304 Red. masses -- 4.6249 1.7518 1.7592 Frc consts -- 3.2784 1.2595 1.3033 IR Inten -- 13.4677 26.7427 63.2817 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.08 0.00 0.00 0.03 -0.01 0.02 0.06 2 6 0.07 -0.07 -0.12 0.03 0.01 -0.06 0.03 0.01 -0.05 3 6 0.00 -0.10 0.10 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.02 -0.07 0.00 -0.03 0.04 0.00 -0.02 0.02 0.00 5 1 0.04 0.05 -0.07 -0.05 -0.04 -0.01 -0.05 0.11 0.03 6 1 0.33 0.07 -0.06 0.08 0.04 -0.05 0.10 0.00 -0.04 7 1 0.28 0.16 -0.17 -0.31 -0.20 0.13 -0.18 -0.12 0.07 8 1 -0.51 0.20 -0.06 0.68 -0.39 0.20 0.41 -0.24 0.12 9 6 -0.01 0.05 0.01 0.00 0.00 -0.01 -0.01 -0.07 -0.01 10 6 -0.07 0.12 0.04 0.00 -0.01 0.01 -0.02 0.03 0.01 11 8 0.00 0.00 0.04 0.00 0.00 -0.01 0.01 0.01 -0.05 12 8 -0.06 -0.03 0.06 -0.01 0.00 0.01 -0.02 -0.01 0.02 13 8 0.00 0.13 0.04 0.00 -0.08 -0.03 -0.02 0.06 0.10 14 8 -0.14 0.21 0.04 -0.08 0.08 0.04 0.04 0.00 -0.03 15 6 0.02 -0.14 -0.06 -0.01 0.08 0.05 0.04 -0.04 -0.14 16 6 0.17 -0.24 -0.08 0.10 -0.06 -0.07 -0.04 -0.01 0.04 17 1 0.00 -0.13 -0.06 0.00 0.08 0.01 -0.02 -0.21 0.11 18 1 -0.03 0.03 -0.01 0.03 0.06 0.02 -0.07 -0.40 -0.05 19 1 -0.03 0.00 0.00 0.02 -0.08 -0.06 -0.02 0.45 0.32 20 1 0.14 -0.06 -0.09 0.05 -0.14 -0.01 0.00 0.11 -0.02 21 1 0.19 -0.14 -0.04 -0.16 0.12 0.10 0.18 -0.13 -0.08 22 1 -0.02 0.14 0.02 0.10 -0.11 0.02 -0.09 0.13 -0.01 34 35 36 A A A Frequencies -- 1124.4286 1149.2773 1162.5037 Red. masses -- 1.7857 1.2367 2.6894 Frc consts -- 1.3302 0.9624 2.1414 IR Inten -- 52.4444 41.3176 67.0958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.02 0.05 0.02 -0.02 0.04 -0.01 2 6 -0.05 0.02 0.05 0.00 -0.03 0.02 -0.01 -0.04 0.06 3 6 0.00 0.02 -0.02 0.01 -0.01 -0.01 0.04 0.00 -0.02 4 6 0.01 -0.01 0.00 0.04 0.00 0.01 0.03 0.00 -0.03 5 1 0.00 -0.09 -0.01 0.05 0.76 0.17 0.04 -0.14 0.00 6 1 -0.11 0.00 0.03 0.09 -0.08 0.03 -0.15 0.04 0.05 7 1 0.16 0.12 -0.05 -0.32 -0.31 0.17 -0.27 -0.26 0.19 8 1 -0.09 0.07 -0.04 -0.27 0.17 -0.07 -0.42 0.30 -0.13 9 6 0.00 0.00 0.00 0.01 -0.09 0.00 0.04 0.19 -0.05 10 6 0.03 -0.03 -0.02 -0.01 0.03 0.00 0.03 -0.12 0.01 11 8 0.00 0.00 -0.01 0.01 0.00 -0.05 0.01 0.00 -0.04 12 8 0.04 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.01 0.04 0.07 0.00 0.01 -0.02 -0.04 -0.17 0.09 14 8 -0.07 -0.04 0.08 -0.02 -0.01 0.02 -0.01 0.10 -0.03 15 6 0.02 -0.04 -0.09 0.00 0.01 0.01 0.00 0.11 -0.04 16 6 0.08 0.06 -0.09 0.02 0.00 -0.02 0.02 -0.05 0.00 17 1 -0.01 -0.12 0.08 0.01 0.03 -0.02 -0.06 -0.17 0.18 18 1 -0.04 -0.27 -0.04 0.01 0.06 0.00 -0.05 -0.42 -0.01 19 1 0.00 0.24 0.18 -0.01 -0.01 -0.02 0.08 0.15 0.15 20 1 0.01 -0.29 0.05 0.01 -0.06 0.01 -0.01 0.11 -0.04 21 1 -0.46 0.33 0.22 -0.06 0.04 0.03 0.07 -0.04 -0.02 22 1 0.24 -0.40 0.02 0.05 -0.08 0.01 -0.08 0.18 -0.01 37 38 39 A A A Frequencies -- 1198.3890 1235.8536 1238.0858 Red. masses -- 2.3937 1.3012 1.0873 Frc consts -- 2.0254 1.1709 0.9819 IR Inten -- 350.1048 72.1370 46.0629 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.03 0.04 0.00 -0.01 0.01 0.00 0.00 2 6 0.02 -0.03 -0.04 0.02 -0.01 -0.05 0.01 0.00 -0.02 3 6 0.01 -0.02 -0.01 0.02 -0.05 0.07 0.01 -0.02 0.02 4 6 0.03 -0.02 -0.02 -0.01 -0.02 0.01 0.00 -0.01 0.00 5 1 0.00 -0.28 -0.07 0.03 0.20 0.02 0.01 0.04 0.00 6 1 0.67 -0.40 0.01 -0.50 0.54 -0.04 -0.16 0.18 -0.01 7 1 -0.11 -0.13 0.07 0.00 -0.02 -0.04 -0.01 -0.01 -0.01 8 1 -0.06 0.06 0.00 0.01 -0.07 0.04 0.00 -0.02 0.01 9 6 0.01 0.11 -0.02 0.00 0.04 -0.01 0.00 0.01 0.00 10 6 -0.07 0.25 -0.01 -0.04 0.06 -0.03 -0.01 0.03 -0.01 11 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.02 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 13 8 -0.01 -0.08 0.02 0.00 -0.02 0.01 0.00 -0.01 0.00 14 8 0.01 -0.13 0.04 0.01 -0.04 0.01 0.00 -0.02 0.00 15 6 0.00 0.04 0.00 -0.01 0.02 -0.01 -0.02 0.01 -0.01 16 6 -0.01 0.05 0.00 0.02 0.04 0.01 -0.04 -0.01 -0.04 17 1 -0.03 -0.09 0.07 -0.03 -0.11 0.11 -0.05 -0.16 0.08 18 1 -0.02 -0.09 0.01 -0.02 0.02 0.01 0.12 0.13 -0.06 19 1 0.05 -0.02 0.01 0.12 -0.07 0.03 0.24 -0.06 0.14 20 1 -0.02 -0.25 0.09 -0.10 -0.36 0.15 -0.12 0.28 -0.08 21 1 -0.01 -0.06 -0.09 -0.16 -0.22 -0.28 0.50 0.23 0.32 22 1 0.08 -0.19 0.08 -0.03 0.10 0.04 0.13 -0.36 0.38 40 41 42 A A A Frequencies -- 1239.0780 1246.1839 1249.1378 Red. masses -- 1.0761 1.1475 1.1768 Frc consts -- 0.9734 1.0500 1.0819 IR Inten -- 35.7099 21.6199 80.3322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.01 -0.03 -0.03 0.01 0.02 0.01 2 6 -0.01 0.01 0.01 -0.02 0.02 0.00 0.01 -0.01 -0.02 3 6 -0.01 0.02 -0.02 -0.03 0.01 -0.01 0.02 -0.03 0.03 4 6 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 0.01 -0.01 5 1 0.00 0.01 0.00 0.02 0.31 0.04 0.00 -0.09 -0.01 6 1 0.12 -0.14 0.01 0.11 -0.11 0.00 -0.17 0.21 -0.01 7 1 0.02 0.02 0.00 0.15 0.09 -0.09 -0.07 -0.06 0.03 8 1 0.02 0.00 -0.01 0.11 -0.09 0.03 -0.05 0.02 0.01 9 6 0.00 -0.01 0.00 0.01 0.04 0.00 0.00 0.00 0.00 10 6 0.01 -0.02 0.01 0.01 -0.01 0.01 -0.03 0.06 -0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 13 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 14 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 15 6 -0.06 0.00 -0.01 0.02 0.03 -0.05 0.00 0.00 0.01 16 6 0.01 0.00 0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.04 17 1 -0.12 -0.32 0.03 -0.01 -0.17 0.58 0.00 0.03 -0.10 18 1 0.41 0.32 -0.20 -0.46 0.06 0.20 0.06 -0.03 -0.02 19 1 0.53 -0.08 0.38 0.17 -0.25 -0.13 -0.04 0.04 0.01 20 1 0.08 -0.05 0.00 0.13 0.12 -0.07 0.51 0.34 -0.22 21 1 -0.19 -0.06 -0.08 -0.04 0.06 0.07 -0.13 0.16 0.21 22 1 -0.05 0.13 -0.18 0.00 0.01 -0.16 0.04 -0.10 -0.59 43 44 45 A A A Frequencies -- 1254.0787 1333.1101 1334.4816 Red. masses -- 1.5044 1.1725 1.1833 Frc consts -- 1.3940 1.2277 1.2416 IR Inten -- 187.8737 24.7631 87.4791 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.06 0.00 -0.01 0.00 0.00 0.00 0.01 2 6 -0.03 0.04 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 3 6 -0.06 0.01 0.00 -0.01 0.01 -0.01 0.00 0.01 -0.01 4 6 -0.01 -0.08 0.05 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.04 0.57 0.07 0.00 0.03 0.00 0.00 -0.04 0.00 6 1 0.09 -0.08 -0.01 0.00 -0.03 0.00 0.00 -0.02 0.00 7 1 0.25 0.15 -0.15 0.01 0.01 0.00 -0.01 0.00 0.01 8 1 0.19 -0.17 0.05 0.01 0.00 0.00 -0.01 0.01 -0.01 9 6 0.03 0.12 -0.01 0.00 0.02 0.00 -0.01 -0.04 0.00 10 6 0.01 -0.01 0.00 0.02 -0.04 0.00 0.01 -0.03 0.00 11 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 12 8 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 13 8 -0.01 -0.04 0.03 0.00 -0.03 0.00 0.01 0.06 0.00 14 8 0.01 -0.01 0.00 -0.02 0.05 0.00 -0.01 0.03 0.00 15 6 -0.01 0.00 0.04 0.00 -0.04 -0.02 0.00 0.07 0.02 16 6 -0.01 0.00 0.01 -0.04 0.05 0.02 -0.03 0.03 0.01 17 1 -0.02 0.05 -0.45 0.10 0.26 0.11 -0.15 -0.42 -0.18 18 1 0.32 -0.24 -0.14 -0.05 0.30 0.02 0.08 -0.49 -0.03 19 1 -0.15 0.12 0.02 -0.06 0.22 0.19 0.10 -0.36 -0.30 20 1 0.04 0.07 -0.03 0.37 -0.31 0.02 0.23 -0.19 0.01 21 1 0.03 0.03 0.04 0.35 -0.22 -0.25 0.21 -0.14 -0.16 22 1 0.00 -0.01 -0.03 0.18 -0.44 -0.14 0.11 -0.27 -0.08 46 47 48 A A A Frequencies -- 1417.0217 1471.2942 1524.6534 Red. masses -- 6.9846 7.6352 6.3523 Frc consts -- 8.2632 9.7379 8.7001 IR Inten -- 39.3670 28.8383 75.2822 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.38 -0.04 0.06 0.37 -0.06 0.01 -0.21 0.01 2 6 -0.27 0.25 -0.09 0.21 -0.35 0.15 0.04 -0.13 0.06 3 6 0.23 -0.18 0.09 -0.12 0.31 -0.17 0.43 0.06 -0.15 4 6 -0.18 -0.27 0.12 -0.11 -0.30 0.13 -0.44 0.10 0.07 5 1 0.24 -0.18 -0.03 0.11 -0.16 -0.08 -0.07 0.33 0.09 6 1 0.46 -0.01 -0.03 -0.28 0.13 0.13 0.15 0.06 0.08 7 1 -0.04 -0.15 -0.22 0.24 0.06 -0.21 -0.14 0.36 -0.19 8 1 0.00 0.17 0.22 0.32 -0.14 -0.15 0.07 0.37 -0.18 9 6 -0.04 -0.08 0.00 -0.02 -0.06 0.00 0.00 0.05 -0.01 10 6 0.05 -0.11 0.02 -0.04 0.06 -0.01 -0.02 0.05 -0.01 11 8 0.01 0.00 -0.03 0.01 0.00 -0.02 0.00 0.00 0.01 12 8 0.02 0.01 -0.02 0.00 -0.01 0.01 -0.01 0.00 0.01 13 8 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.01 14 8 0.01 0.00 -0.01 -0.02 0.02 0.01 -0.01 0.00 0.01 15 6 0.00 0.02 0.01 0.00 0.01 0.01 0.00 -0.01 0.00 16 6 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 17 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 0.01 0.00 0.02 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 20 1 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 21 1 0.01 -0.01 -0.02 -0.01 0.01 0.00 -0.01 0.01 0.01 22 1 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1799.5685 1818.3366 2671.8517 Red. masses -- 11.9707 12.0137 1.0907 Frc consts -- 22.8406 23.4032 4.5876 IR Inten -- 229.4051 569.0217 104.4259 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.06 0.02 -0.05 -0.05 0.00 0.00 0.00 2 6 -0.04 0.01 0.03 0.05 -0.03 -0.04 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 5 1 -0.03 -0.23 -0.01 -0.03 -0.16 0.00 0.00 0.00 0.00 6 1 -0.09 0.11 -0.02 0.15 -0.14 0.05 0.00 0.00 0.01 7 1 0.02 0.02 0.01 0.01 0.02 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.01 -0.01 0.03 -0.01 0.00 0.00 0.00 9 6 -0.13 0.11 0.62 -0.09 0.08 0.45 0.00 0.00 0.00 10 6 0.33 0.09 -0.31 -0.46 -0.11 0.44 0.00 0.00 0.00 11 8 0.09 -0.04 -0.41 0.06 -0.03 -0.29 0.00 0.00 0.00 12 8 -0.21 -0.08 0.20 0.29 0.11 -0.28 0.00 0.00 0.00 13 8 0.01 0.01 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 14 8 -0.01 -0.01 0.01 0.02 0.01 -0.02 0.00 0.00 0.00 15 6 0.00 0.01 0.02 0.00 0.01 0.01 0.05 -0.01 0.04 16 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.04 0.03 0.03 17 1 -0.02 -0.05 0.01 -0.01 -0.03 0.01 -0.45 0.14 0.06 18 1 -0.03 -0.05 0.01 -0.02 -0.03 0.01 -0.23 0.00 -0.54 19 1 0.01 -0.08 -0.06 0.01 -0.06 -0.03 0.05 0.02 -0.01 20 1 0.00 0.03 -0.01 0.01 -0.05 0.01 -0.08 -0.12 -0.40 21 1 -0.05 0.04 0.03 0.07 -0.06 -0.04 0.02 -0.01 0.04 22 1 -0.01 0.03 -0.02 0.02 -0.04 0.03 -0.44 -0.19 0.00 52 53 54 A A A Frequencies -- 2672.5471 2689.3021 2690.1009 Red. masses -- 1.0908 1.0916 1.0920 Frc consts -- 4.5905 4.6514 4.6558 IR Inten -- 12.2023 51.4154 69.8209 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.04 0.01 -0.04 -0.06 -0.02 0.06 0.00 0.00 -0.01 16 6 0.05 0.03 0.04 0.00 0.00 -0.01 0.02 0.04 -0.07 17 1 0.37 -0.11 -0.05 0.51 -0.18 -0.01 -0.04 0.01 0.00 18 1 0.20 0.00 0.47 -0.19 -0.01 -0.31 0.02 0.00 0.04 19 1 -0.05 -0.03 0.02 0.38 0.46 -0.45 -0.03 -0.04 0.04 20 1 -0.10 -0.15 -0.48 0.01 0.01 0.02 0.13 0.18 0.44 21 1 0.02 0.00 0.03 0.00 -0.05 0.04 -0.04 -0.58 0.48 22 1 -0.52 -0.22 0.00 -0.05 -0.02 0.00 -0.38 -0.15 -0.05 55 56 57 A A A Frequencies -- 2708.3831 2718.7052 2755.8093 Red. masses -- 1.0705 1.0698 1.0225 Frc consts -- 4.6265 4.6589 4.5751 IR Inten -- 119.2603 170.9015 23.7570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.04 0.01 -0.06 0.00 0.00 0.00 2 6 0.01 0.01 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.21 0.05 -0.31 -0.50 -0.12 0.76 0.00 0.00 0.00 6 1 -0.08 -0.06 0.91 -0.03 -0.03 0.38 0.00 0.00 0.02 7 1 0.01 -0.01 0.00 0.05 -0.05 0.00 0.01 -0.01 0.00 8 1 0.07 0.07 -0.08 0.00 0.00 0.00 -0.03 -0.03 0.03 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 17 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.52 -0.15 -0.04 18 1 0.00 0.00 0.01 0.01 0.00 0.01 -0.21 0.02 -0.45 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 -0.37 0.38 20 1 0.00 0.00 0.01 0.00 0.00 0.01 0.03 0.04 0.14 21 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.13 -0.11 22 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.13 -0.06 0.00 58 59 60 A A A Frequencies -- 2756.3595 2758.3412 2772.1557 Red. masses -- 1.0229 1.0771 1.0830 Frc consts -- 4.5790 4.8286 4.9036 IR Inten -- 46.3093 105.4950 164.9040 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.04 0.04 -0.05 -0.01 -0.02 0.02 4 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.05 -0.06 0.00 5 1 0.01 0.00 -0.01 0.01 0.00 -0.02 -0.04 -0.01 0.06 6 1 0.00 0.00 -0.02 -0.01 -0.01 0.12 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.21 0.25 0.00 -0.62 0.71 0.00 8 1 0.06 0.06 -0.07 -0.48 -0.52 0.60 0.16 0.18 -0.21 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.14 0.04 0.01 -0.04 0.01 0.00 0.02 -0.01 0.00 18 1 0.06 0.00 0.12 0.02 0.00 0.03 -0.01 0.00 -0.02 19 1 0.09 0.10 -0.10 0.02 0.03 -0.03 -0.01 -0.02 0.02 20 1 0.12 0.15 0.49 0.01 0.01 0.05 0.00 -0.01 -0.02 21 1 0.05 0.47 -0.40 0.00 0.04 -0.04 0.00 -0.02 0.01 22 1 -0.46 -0.21 -0.01 -0.05 -0.02 0.00 0.02 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 170.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1642.227162027.153183148.38730 X 0.99792 -0.06434 -0.00272 Y 0.06436 0.99791 0.00626 Z 0.00231 -0.00642 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05274 0.04273 0.02751 Rotational constants (GHZ): 1.09896 0.89028 0.57323 1 imaginary frequencies ignored. Zero-point vibrational energy 406970.3 (Joules/Mol) 97.26822 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 44.73 56.51 62.58 78.88 105.77 (Kelvin) 138.78 187.30 240.88 253.07 344.18 396.01 430.89 505.08 591.94 631.36 810.63 896.82 921.91 966.61 1039.94 1171.85 1249.02 1293.83 1361.72 1379.14 1406.85 1535.21 1537.45 1551.68 1578.15 1589.33 1613.34 1617.80 1653.55 1672.58 1724.21 1778.12 1781.33 1782.75 1792.98 1797.23 1804.34 1918.05 1920.02 2038.78 2116.86 2193.63 2589.17 2616.18 3844.19 3845.19 3869.30 3870.45 3896.75 3911.61 3964.99 3965.78 3968.63 3988.51 Zero-point correction= 0.155007 (Hartree/Particle) Thermal correction to Energy= 0.168345 Thermal correction to Enthalpy= 0.169289 Thermal correction to Gibbs Free Energy= 0.112499 Sum of electronic and zero-point Energies= 0.004226 Sum of electronic and thermal Energies= 0.017564 Sum of electronic and thermal Enthalpies= 0.018508 Sum of electronic and thermal Free Energies= -0.038282 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.638 45.020 119.525 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 30.728 Vibrational 103.861 39.059 47.497 Vibration 1 0.594 1.983 5.759 Vibration 2 0.594 1.981 5.295 Vibration 3 0.595 1.980 5.093 Vibration 4 0.596 1.976 4.635 Vibration 5 0.599 1.966 4.057 Vibration 6 0.603 1.952 3.525 Vibration 7 0.612 1.923 2.943 Vibration 8 0.624 1.883 2.464 Vibration 9 0.628 1.872 2.372 Vibration 10 0.657 1.780 1.809 Vibration 11 0.677 1.719 1.563 Vibration 12 0.692 1.675 1.420 Vibration 13 0.728 1.573 1.161 Vibration 14 0.775 1.445 0.922 Vibration 15 0.799 1.386 0.830 Vibration 16 0.919 1.110 0.517 Q Log10(Q) Ln(Q) Total Bot 0.179563D-51 -51.745784 -119.149071 Total V=0 0.356644D+20 19.552235 45.020685 Vib (Bot) 0.177752D-65 -65.750185 -151.395396 Vib (Bot) 1 0.665862D+01 0.823384 1.895913 Vib (Bot) 2 0.526805D+01 0.721650 1.661659 Vib (Bot) 3 0.475554D+01 0.677200 1.559310 Vib (Bot) 4 0.376856D+01 0.576175 1.326693 Vib (Bot) 5 0.280418D+01 0.447806 1.031111 Vib (Bot) 6 0.212911D+01 0.328199 0.755706 Vib (Bot) 7 0.156597D+01 0.194784 0.448507 Vib (Bot) 8 0.120469D+01 0.080877 0.186226 Vib (Bot) 9 0.114350D+01 0.058236 0.134093 Vib (Bot) 10 0.819981D+00 -0.086196 -0.198474 Vib (Bot) 11 0.700254D+00 -0.154744 -0.356312 Vib (Bot) 12 0.635202D+00 -0.197088 -0.453812 Vib (Bot) 13 0.525204D+00 -0.279672 -0.643969 Vib (Bot) 14 0.429569D+00 -0.366967 -0.844973 Vib (Bot) 15 0.394320D+00 -0.404152 -0.930593 Vib (Bot) 16 0.274940D+00 -0.560762 -1.291203 Vib (V=0) 0.353048D+06 5.547834 12.774360 Vib (V=0) 1 0.717737D+01 0.855965 1.970933 Vib (V=0) 2 0.579172D+01 0.762808 1.756429 Vib (V=0) 3 0.528175D+01 0.722778 1.664258 Vib (V=0) 4 0.430158D+01 0.633628 1.458983 Vib (V=0) 5 0.334841D+01 0.524838 1.208485 Vib (V=0) 6 0.268704D+01 0.429273 0.988438 Vib (V=0) 7 0.214386D+01 0.331196 0.762607 Vib (V=0) 8 0.180434D+01 0.256317 0.590192 Vib (V=0) 9 0.174803D+01 0.242550 0.558492 Vib (V=0) 10 0.146040D+01 0.164472 0.378711 Vib (V=0) 11 0.136044D+01 0.133679 0.307808 Vib (V=0) 12 0.130838D+01 0.116735 0.268791 Vib (V=0) 13 0.122515D+01 0.088188 0.203061 Vib (V=0) 14 0.115919D+01 0.064154 0.147720 Vib (V=0) 15 0.113678D+01 0.055676 0.128199 Vib (V=0) 16 0.107061D+01 0.029630 0.068225 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.115891D+07 6.064050 13.962992 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004444 -0.000000927 0.000005206 2 6 -0.000002227 -0.000001788 -0.000001532 3 6 0.000000253 0.000002093 0.000002216 4 6 -0.000001687 0.000002441 -0.000004663 5 1 -0.000000273 -0.000000172 0.000000247 6 1 0.000000282 0.000000370 0.000001733 7 1 0.000000999 0.000000882 -0.000000159 8 1 -0.000001403 0.000000479 -0.000000668 9 6 -0.000003250 -0.000001569 -0.000003895 10 6 0.000000485 0.000000567 0.000000961 11 8 0.000000895 0.000000156 0.000000909 12 8 -0.000000230 -0.000000450 0.000000263 13 8 0.000001206 0.000000073 0.000000081 14 8 0.000001748 -0.000001349 -0.000001983 15 6 -0.000000261 -0.000000184 0.000000263 16 6 -0.000001223 -0.000000334 0.000000875 17 1 0.000000182 -0.000000146 -0.000000282 18 1 -0.000000074 -0.000000073 -0.000000079 19 1 -0.000000018 -0.000000091 0.000000007 20 1 -0.000000361 -0.000000115 0.000000177 21 1 0.000000429 -0.000000770 0.000000117 22 1 0.000000085 0.000000905 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005206 RMS 0.000001520 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005133 RMS 0.000001322 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.31593 0.00029 0.00047 0.00210 0.00416 Eigenvalues --- 0.01132 0.01307 0.01501 0.01808 0.02763 Eigenvalues --- 0.03345 0.04820 0.05188 0.05772 0.06017 Eigenvalues --- 0.06031 0.06043 0.06056 0.06738 0.08879 Eigenvalues --- 0.09079 0.10023 0.10195 0.11219 0.11437 Eigenvalues --- 0.12213 0.13408 0.13721 0.14113 0.14296 Eigenvalues --- 0.14373 0.14876 0.14915 0.16468 0.17943 Eigenvalues --- 0.18534 0.20354 0.21501 0.21830 0.25871 Eigenvalues --- 0.25924 0.26292 0.26301 0.26613 0.26965 Eigenvalues --- 0.27118 0.27690 0.27702 0.28773 0.35894 Eigenvalues --- 0.36340 0.39598 0.40151 0.48720 0.50146 Eigenvalues --- 0.50790 0.57679 0.74814 0.91225 0.91899 Eigenvectors required to have negative eigenvalues: A10 A7 D3 R7 R4 1 0.42205 0.41318 -0.26926 0.26735 -0.25521 R1 D9 A9 A12 D4 1 -0.24410 -0.22098 -0.21652 -0.21354 -0.20611 Angle between quadratic step and forces= 86.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036601 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69252 0.00000 0.00000 0.00000 0.00000 2.69252 R2 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R3 2.79868 0.00000 0.00000 -0.00001 -0.00001 2.79867 R4 2.68956 0.00000 0.00000 0.00001 0.00001 2.68957 R5 2.06810 0.00000 0.00000 -0.00001 -0.00001 2.06809 R6 2.80720 0.00000 0.00000 0.00000 0.00000 2.80720 R7 2.61978 0.00000 0.00000 -0.00001 -0.00001 2.61977 R8 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R9 2.03271 0.00000 0.00000 0.00000 0.00000 2.03271 R10 2.28411 0.00000 0.00000 0.00000 0.00000 2.28411 R11 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R12 2.28187 0.00000 0.00000 0.00000 0.00000 2.28187 R13 2.60782 0.00000 0.00000 0.00000 0.00000 2.60783 R14 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R15 2.74592 0.00000 0.00000 0.00000 0.00000 2.74593 R16 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 R17 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 R18 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 R19 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 R20 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 R21 2.06978 0.00000 0.00000 -0.00001 -0.00001 2.06977 A1 2.08833 0.00000 0.00000 -0.00001 -0.00001 2.08832 A2 2.15015 0.00000 0.00000 0.00002 0.00002 2.15017 A3 1.98353 0.00000 0.00000 0.00000 0.00000 1.98353 A4 2.14915 0.00000 0.00000 0.00000 0.00000 2.14916 A5 2.07271 0.00000 0.00000 -0.00001 -0.00001 2.07270 A6 1.99317 0.00000 0.00000 0.00001 0.00001 1.99318 A7 1.80234 0.00000 0.00000 -0.00001 -0.00001 1.80233 A8 2.20103 0.00000 0.00000 -0.00001 -0.00001 2.20102 A9 2.27436 0.00000 0.00000 0.00003 0.00003 2.27438 A10 1.81169 0.00001 0.00000 0.00000 0.00000 1.81169 A11 2.19849 0.00000 0.00000 -0.00002 -0.00002 2.19847 A12 2.26633 0.00000 0.00000 0.00002 0.00002 2.26635 A13 2.29044 0.00000 0.00000 0.00000 0.00000 2.29044 A14 1.86806 0.00000 0.00000 0.00000 0.00000 1.86806 A15 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A16 2.25733 0.00000 0.00000 0.00000 0.00000 2.25733 A17 1.89588 0.00000 0.00000 0.00000 0.00000 1.89588 A18 2.12965 0.00000 0.00000 0.00000 0.00000 2.12965 A19 2.03299 0.00000 0.00000 0.00001 0.00001 2.03300 A20 2.03264 0.00000 0.00000 -0.00002 -0.00002 2.03262 A21 1.89072 0.00000 0.00000 -0.00003 -0.00003 1.89070 A22 1.92804 0.00000 0.00000 0.00002 0.00002 1.92806 A23 1.79308 0.00000 0.00000 0.00001 0.00001 1.79309 A24 1.93553 0.00000 0.00000 0.00000 0.00000 1.93553 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A27 1.90009 0.00000 0.00000 0.00006 0.00006 1.90016 A28 1.79112 0.00000 0.00000 -0.00002 -0.00002 1.79110 A29 1.92226 0.00000 0.00000 -0.00004 -0.00004 1.92221 A30 1.95777 0.00000 0.00000 0.00000 0.00000 1.95778 A31 1.93151 0.00000 0.00000 -0.00001 -0.00001 1.93151 A32 1.95567 0.00000 0.00000 0.00000 0.00000 1.95568 D1 -2.35743 0.00000 0.00000 0.00001 0.00001 -2.35742 D2 0.67012 0.00000 0.00000 0.00004 0.00004 0.67016 D3 1.17647 0.00000 0.00000 -0.00001 -0.00001 1.17646 D4 -2.07917 0.00000 0.00000 0.00002 0.00002 -2.07914 D5 0.02654 0.00000 0.00000 -0.00001 -0.00001 0.02653 D6 3.10580 0.00000 0.00000 -0.00004 -0.00004 3.10576 D7 -2.74388 0.00000 0.00000 -0.00003 -0.00003 -2.74391 D8 0.33538 0.00000 0.00000 -0.00006 -0.00006 0.33532 D9 1.02267 0.00000 0.00000 0.00002 0.00002 1.02269 D10 -2.22166 0.00000 0.00000 0.00005 0.00005 -2.22162 D11 -2.53002 0.00000 0.00000 0.00002 0.00002 -2.52999 D12 0.50883 0.00000 0.00000 0.00005 0.00005 0.50888 D13 -0.42165 0.00000 0.00000 0.00008 0.00008 -0.42157 D14 2.74724 0.00000 0.00000 0.00007 0.00007 2.74731 D15 2.34431 0.00000 0.00000 0.00008 0.00008 2.34439 D16 -0.76999 0.00000 0.00000 0.00007 0.00007 -0.76992 D17 0.35346 0.00000 0.00000 0.00000 0.00000 0.35346 D18 -2.66788 0.00000 0.00000 -0.00003 -0.00003 -2.66790 D19 -2.67926 0.00000 0.00000 -0.00002 -0.00002 -2.67928 D20 0.58259 0.00000 0.00000 -0.00005 -0.00005 0.58254 D21 3.11025 0.00000 0.00000 -0.00002 -0.00002 3.11023 D22 -0.08640 0.00000 0.00000 -0.00005 -0.00005 -0.08645 D23 -3.10642 0.00000 0.00000 -0.00001 -0.00001 -3.10644 D24 0.06007 0.00000 0.00000 -0.00003 -0.00003 0.06005 D25 -1.33479 0.00000 0.00000 -0.00034 -0.00034 -1.33513 D26 0.78842 0.00000 0.00000 -0.00034 -0.00034 0.78809 D27 2.87728 0.00000 0.00000 -0.00033 -0.00033 2.87695 D28 1.23115 0.00000 0.00000 -0.00097 -0.00097 1.23018 D29 -2.97461 0.00000 0.00000 -0.00095 -0.00095 -2.97556 D30 -0.88952 0.00000 0.00000 -0.00098 -0.00098 -0.89050 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001511 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-7.467990D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4248 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0964 -DE/DX = 0.0 ! ! R3 R(1,9) 1.481 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4233 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0944 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4855 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3863 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0789 -DE/DX = 0.0 ! ! R9 R(4,7) 1.0757 -DE/DX = 0.0 ! ! R10 R(9,11) 1.2087 -DE/DX = 0.0 ! ! R11 R(9,13) 1.3841 -DE/DX = 0.0 ! ! R12 R(10,12) 1.2075 -DE/DX = 0.0 ! ! R13 R(10,14) 1.38 -DE/DX = 0.0 ! ! R14 R(13,15) 1.4521 -DE/DX = 0.0 ! ! R15 R(14,16) 1.4531 -DE/DX = 0.0 ! ! R16 R(15,17) 1.0945 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0957 -DE/DX = 0.0 ! ! R18 R(15,19) 1.0947 -DE/DX = 0.0 ! ! R19 R(16,20) 1.0947 -DE/DX = 0.0 ! ! R20 R(16,21) 1.0946 -DE/DX = 0.0 ! ! R21 R(16,22) 1.0953 -DE/DX = 0.0 ! ! A1 A(4,1,5) 119.6526 -DE/DX = 0.0 ! ! A2 A(4,1,9) 123.1948 -DE/DX = 0.0 ! ! A3 A(5,1,9) 113.648 -DE/DX = 0.0 ! ! A4 A(3,2,6) 123.1375 -DE/DX = 0.0 ! ! A5 A(3,2,10) 118.7576 -DE/DX = 0.0 ! ! A6 A(6,2,10) 114.2002 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.2667 -DE/DX = 0.0 ! ! A8 A(2,3,8) 126.11 -DE/DX = 0.0 ! ! A9 A(4,3,8) 130.311 -DE/DX = 0.0 ! ! A10 A(1,4,3) 103.8023 -DE/DX = 0.0 ! ! A11 A(1,4,7) 125.9642 -DE/DX = 0.0 ! ! A12 A(3,4,7) 129.8514 -DE/DX = 0.0 ! ! A13 A(1,9,11) 131.2324 -DE/DX = 0.0 ! ! A14 A(1,9,13) 107.0322 -DE/DX = 0.0 ! ! A15 A(11,9,13) 121.6413 -DE/DX = 0.0 ! ! A16 A(2,10,12) 129.3353 -DE/DX = 0.0 ! ! A17 A(2,10,14) 108.6262 -DE/DX = 0.0 ! ! A18 A(12,10,14) 122.0201 -DE/DX = 0.0 ! ! A19 A(9,13,15) 116.482 -DE/DX = 0.0 ! ! A20 A(10,14,16) 116.4618 -DE/DX = 0.0 ! ! A21 A(13,15,17) 108.3304 -DE/DX = 0.0 ! ! A22 A(13,15,18) 110.4687 -DE/DX = 0.0 ! ! A23 A(13,15,19) 102.7359 -DE/DX = 0.0 ! ! A24 A(17,15,18) 110.8974 -DE/DX = 0.0 ! ! A25 A(17,15,19) 112.0133 -DE/DX = 0.0 ! ! A26 A(18,15,19) 112.0506 -DE/DX = 0.0 ! ! A27 A(14,16,20) 108.8672 -DE/DX = 0.0 ! ! A28 A(14,16,21) 102.6236 -DE/DX = 0.0 ! ! A29 A(14,16,22) 110.1372 -DE/DX = 0.0 ! ! A30 A(20,16,21) 112.1721 -DE/DX = 0.0 ! ! A31 A(20,16,22) 110.6676 -DE/DX = 0.0 ! ! A32 A(21,16,22) 112.0518 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -135.0709 -DE/DX = 0.0 ! ! D2 D(5,1,4,7) 38.3952 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 67.4065 -DE/DX = 0.0 ! ! D4 D(9,1,4,7) -119.1274 -DE/DX = 0.0 ! ! D5 D(4,1,9,11) 1.5207 -DE/DX = 0.0 ! ! D6 D(4,1,9,13) 177.9492 -DE/DX = 0.0 ! ! D7 D(5,1,9,11) -157.2127 -DE/DX = 0.0 ! ! D8 D(5,1,9,13) 19.2158 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 58.5947 -DE/DX = 0.0 ! ! D10 D(6,2,3,8) -127.292 -DE/DX = 0.0 ! ! D11 D(10,2,3,4) -144.9593 -DE/DX = 0.0 ! ! D12 D(10,2,3,8) 29.154 -DE/DX = 0.0 ! ! D13 D(3,2,10,12) -24.1589 -DE/DX = 0.0 ! ! D14 D(3,2,10,14) 157.4053 -DE/DX = 0.0 ! ! D15 D(6,2,10,12) 134.319 -DE/DX = 0.0 ! ! D16 D(6,2,10,14) -44.1169 -DE/DX = 0.0 ! ! D17 D(2,3,4,1) 20.2516 -DE/DX = 0.0 ! ! D18 D(2,3,4,7) -152.8581 -DE/DX = 0.0 ! ! D19 D(8,3,4,1) -153.5104 -DE/DX = 0.0 ! ! D20 D(8,3,4,7) 33.3799 -DE/DX = 0.0 ! ! D21 D(1,9,13,15) 178.2041 -DE/DX = 0.0 ! ! D22 D(11,9,13,15) -4.9503 -DE/DX = 0.0 ! ! D23 D(2,10,14,16) -177.985 -DE/DX = 0.0 ! ! D24 D(12,10,14,16) 3.4418 -DE/DX = 0.0 ! ! D25 D(9,13,15,17) -76.478 -DE/DX = 0.0 ! ! D26 D(9,13,15,18) 45.1734 -DE/DX = 0.0 ! ! D27 D(9,13,15,19) 164.8562 -DE/DX = 0.0 ! ! D28 D(10,14,16,20) 70.5397 -DE/DX = 0.0 ! ! D29 D(10,14,16,21) -170.4326 -DE/DX = 0.0 ! ! D30 D(10,14,16,22) -50.9658 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C8H10O4|LEM215|30-Jan-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,1.57311262,-1.04661908,-0.61144816|C,-0.52497 328,-1.26856848,-0.60827667|C,-0.0302498,-2.36965301,0.14572328|C,1.32 571608,-2.36922785,-0.14282608|H,2.18411652,-0.89458978,-1.50898841|H, -0.42145433,-1.19302457,-1.69513834|H,2.03061487,-3.18173624,-0.143171 03|H,-0.59467529,-2.96572519,0.84576428|C,1.48218019,0.15092311,0.2551 4205|C,-1.63391968,-0.45683787,-0.04431297|O,1.23154352,0.26550893,1.4 3200179|O,-2.47079977,-0.76503995,0.76976947|O,1.83062245,1.24153754,- 0.52257162|O,-1.61280191,0.78970649,-0.63599319|C,1.77102277,2.5416594 1,0.12152137|C,-2.60587444,1.74360392,-0.17195665|H,0.72141694,2.84432 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 30 21:50:13 2018.