Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6700. 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 04-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Opt TS B3LYP 2nd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-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 0.81388 -0.70622 1.46653 C 1.10319 -1.36646 0.28651 C 1.10249 1.36633 0.28738 C 0.8134 0.70522 1.46697 H 0.37083 -1.24625 2.29948 H 0.36987 1.24444 2.3002 C -0.75583 -0.69173 -0.8899 H -0.45071 -1.34629 -1.69482 C -0.75575 0.69167 -0.88991 H -0.45052 1.34618 -1.69482 H 0.96337 2.44526 0.2391 H 0.96462 -2.44543 0.2376 C 2.08285 0.77932 -0.70683 H 1.88357 1.17297 -1.71262 H 3.08779 1.14004 -0.44764 C 2.08263 -0.77834 -0.70792 H 1.88205 -1.17056 -1.71403 H 3.08778 -1.13972 -0.45048 O -1.79704 -1.14402 -0.08287 O -1.79722 1.14405 -0.08315 C -2.58751 0.00006 0.20743 H -3.49451 -0.00006 -0.42292 H -2.85603 0.00009 1.26751 Add virtual bond connecting atoms C7 and C2 Dist= 4.35D+00. Add virtual bond connecting atoms H8 and H17 Dist= 4.42D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.35D+00. Add virtual bond connecting atoms H10 and H14 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3011 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3009 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3834 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.3928 calculate D2E/DX2 analytically ! ! R15 R(8,17) 2.3395 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(9,20) 1.3929 calculate D2E/DX2 analytically ! ! R18 R(10,14) 2.3406 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0983 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.5577 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.0983 calculate D2E/DX2 analytically ! ! R23 R(16,18) 1.0987 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4206 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5428 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1293 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7617 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.3104 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.0002 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.6757 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.4839 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.1813 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.947 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.3218 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.001 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.662 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.4772 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.1996 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.9504 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5397 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7623 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1326 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.5732 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.0479 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 102.2682 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.2479 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 116.4645 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.9521 calculate D2E/DX2 analytically ! ! A25 A(7,8,17) 104.004 calculate D2E/DX2 analytically ! ! A26 A(3,9,7) 107.0532 calculate D2E/DX2 analytically ! ! A27 A(3,9,10) 88.5915 calculate D2E/DX2 analytically ! ! A28 A(3,9,20) 102.2549 calculate D2E/DX2 analytically ! ! A29 A(7,9,10) 127.2481 calculate D2E/DX2 analytically ! ! A30 A(7,9,20) 108.9493 calculate D2E/DX2 analytically ! ! A31 A(10,9,20) 116.4603 calculate D2E/DX2 analytically ! ! A32 A(9,10,14) 104.0251 calculate D2E/DX2 analytically ! ! A33 A(3,13,14) 110.1673 calculate D2E/DX2 analytically ! ! A34 A(3,13,15) 108.0545 calculate D2E/DX2 analytically ! ! A35 A(3,13,16) 112.8257 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 105.3256 calculate D2E/DX2 analytically ! ! A37 A(14,13,16) 110.9621 calculate D2E/DX2 analytically ! ! A38 A(15,13,16) 109.1838 calculate D2E/DX2 analytically ! ! A39 A(10,14,13) 101.5658 calculate D2E/DX2 analytically ! ! A40 A(2,16,13) 112.8254 calculate D2E/DX2 analytically ! ! A41 A(2,16,17) 110.1621 calculate D2E/DX2 analytically ! ! A42 A(2,16,18) 108.0616 calculate D2E/DX2 analytically ! ! A43 A(13,16,17) 110.9632 calculate D2E/DX2 analytically ! ! A44 A(13,16,18) 109.1844 calculate D2E/DX2 analytically ! ! A45 A(17,16,18) 105.3223 calculate D2E/DX2 analytically ! ! A46 A(8,17,16) 101.6188 calculate D2E/DX2 analytically ! ! A47 A(7,19,21) 105.8336 calculate D2E/DX2 analytically ! ! A48 A(9,20,21) 105.8373 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 107.2911 calculate D2E/DX2 analytically ! ! A50 A(19,21,22) 109.8906 calculate D2E/DX2 analytically ! ! A51 A(19,21,23) 109.5571 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 109.8898 calculate D2E/DX2 analytically ! ! A53 A(20,21,23) 109.5656 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 110.5846 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.0191 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.1513 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.2788 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 99.6805 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.4517 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -161.0216 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0114 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.7466 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.7649 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0069 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.1474 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.1234 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.3534 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.0168 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.254 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 63.7772 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 64.1769 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.5524 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.0291 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -31.4929 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -156.1067 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 89.3217 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 69.5595 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.0543 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.6258 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.2277 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.6138 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.9577 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.0298 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -99.6739 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.1611 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.4574 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -33.2938 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 161.0025 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.0683 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.1942 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.4015 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2011 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.0615 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -63.7312 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.5988 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -64.1386 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.0686 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 156.2031 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -89.2227 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 31.5865 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.1285 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.7027 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -69.4881 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.5421 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 67.0321 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.1586 calculate D2E/DX2 analytically ! ! D53 D(2,7,8,17) -37.1315 calculate D2E/DX2 analytically ! ! D54 D(9,7,8,17) 73.3234 calculate D2E/DX2 analytically ! ! D55 D(19,7,8,17) -140.1365 calculate D2E/DX2 analytically ! ! D56 D(2,7,9,3) -0.0315 calculate D2E/DX2 analytically ! ! D57 D(2,7,9,10) 101.5604 calculate D2E/DX2 analytically ! ! D58 D(2,7,9,20) -109.9122 calculate D2E/DX2 analytically ! ! D59 D(8,7,9,3) -101.5944 calculate D2E/DX2 analytically ! ! D60 D(8,7,9,10) -0.0025 calculate D2E/DX2 analytically ! ! D61 D(8,7,9,20) 148.5249 calculate D2E/DX2 analytically ! ! D62 D(19,7,9,3) 109.8631 calculate D2E/DX2 analytically ! ! D63 D(19,7,9,10) -148.5449 calculate D2E/DX2 analytically ! ! D64 D(19,7,9,20) -0.0175 calculate D2E/DX2 analytically ! ! D65 D(2,7,19,21) 123.8199 calculate D2E/DX2 analytically ! ! D66 D(8,7,19,21) -141.6039 calculate D2E/DX2 analytically ! ! D67 D(9,7,19,21) 10.7476 calculate D2E/DX2 analytically ! ! D68 D(7,8,17,16) 19.6251 calculate D2E/DX2 analytically ! ! D69 D(3,9,10,14) 37.0757 calculate D2E/DX2 analytically ! ! D70 D(7,9,10,14) -73.4007 calculate D2E/DX2 analytically ! ! D71 D(20,9,10,14) 140.0746 calculate D2E/DX2 analytically ! ! D72 D(3,9,20,21) -123.792 calculate D2E/DX2 analytically ! ! D73 D(7,9,20,21) -10.7211 calculate D2E/DX2 analytically ! ! D74 D(10,9,20,21) 141.6188 calculate D2E/DX2 analytically ! ! D75 D(9,10,14,13) -19.5085 calculate D2E/DX2 analytically ! ! D76 D(3,13,14,10) -35.5463 calculate D2E/DX2 analytically ! ! D77 D(15,13,14,10) -151.8412 calculate D2E/DX2 analytically ! ! D78 D(16,13,14,10) 90.134 calculate D2E/DX2 analytically ! ! D79 D(3,13,16,2) -0.0615 calculate D2E/DX2 analytically ! ! D80 D(3,13,16,17) 124.1134 calculate D2E/DX2 analytically ! ! D81 D(3,13,16,18) -120.2336 calculate D2E/DX2 analytically ! ! D82 D(14,13,16,2) -124.2425 calculate D2E/DX2 analytically ! ! D83 D(14,13,16,17) -0.0676 calculate D2E/DX2 analytically ! ! D84 D(14,13,16,18) 115.5854 calculate D2E/DX2 analytically ! ! D85 D(15,13,16,2) 120.1015 calculate D2E/DX2 analytically ! ! D86 D(15,13,16,17) -115.7237 calculate D2E/DX2 analytically ! ! D87 D(15,13,16,18) -0.0706 calculate D2E/DX2 analytically ! ! D88 D(2,16,17,8) 35.4766 calculate D2E/DX2 analytically ! ! D89 D(13,16,17,8) -90.2003 calculate D2E/DX2 analytically ! ! D90 D(18,16,17,8) 151.7755 calculate D2E/DX2 analytically ! ! D91 D(7,19,21,20) -17.2933 calculate D2E/DX2 analytically ! ! D92 D(7,19,21,22) 102.1492 calculate D2E/DX2 analytically ! ! D93 D(7,19,21,23) -136.1614 calculate D2E/DX2 analytically ! ! D94 D(9,20,21,19) 17.2831 calculate D2E/DX2 analytically ! ! D95 D(9,20,21,22) -102.1599 calculate D2E/DX2 analytically ! ! D96 D(9,20,21,23) 136.1457 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813880 -0.706219 1.466526 2 6 0 1.103186 -1.366457 0.286512 3 6 0 1.102493 1.366333 0.287383 4 6 0 0.813396 0.705219 1.466968 5 1 0 0.370826 -1.246250 2.299477 6 1 0 0.369874 1.244435 2.300198 7 6 0 -0.755834 -0.691731 -0.889903 8 1 0 -0.450714 -1.346290 -1.694816 9 6 0 -0.755751 0.691666 -0.889913 10 1 0 -0.450518 1.346180 -1.694821 11 1 0 0.963369 2.445255 0.239104 12 1 0 0.964620 -2.445425 0.237604 13 6 0 2.082846 0.779319 -0.706826 14 1 0 1.883570 1.172974 -1.712622 15 1 0 3.087785 1.140038 -0.447641 16 6 0 2.082627 -0.778342 -0.707916 17 1 0 1.882053 -1.170555 -1.714025 18 1 0 3.087777 -1.139715 -0.450477 19 8 0 -1.797041 -1.144024 -0.082866 20 8 0 -1.797218 1.144053 -0.083148 21 6 0 -2.587513 0.000060 0.207425 22 1 0 -3.494514 -0.000060 -0.422921 23 1 0 -2.856030 0.000093 1.267513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382767 0.000000 3 C 2.401905 2.732790 0.000000 4 C 1.411438 2.401936 1.382776 0.000000 5 H 1.087078 2.145420 3.377788 2.167296 0.000000 6 H 2.167303 3.377785 2.145464 1.087078 2.490685 7 C 2.831425 2.301122 3.012476 3.157340 3.427681 8 H 3.464531 2.518069 3.701336 3.975367 4.079131 9 C 3.157630 3.012556 2.300929 2.831483 3.898321 10 H 3.975570 3.701091 2.518210 3.464855 4.832154 11 H 3.385366 3.814570 1.088926 2.134916 4.268894 12 H 2.134903 1.088928 3.814575 3.385375 2.458034 13 C 2.922423 2.559455 1.514638 2.518407 4.008965 14 H 3.844813 3.324793 2.155804 3.387309 4.923208 15 H 3.499049 3.280264 2.129050 3.004603 4.541244 16 C 2.518555 1.514619 2.559475 2.922674 3.491935 17 H 3.387109 2.155727 3.324026 3.844382 4.289258 18 H 3.005566 2.129123 3.281168 3.500455 3.867224 19 O 3.067441 2.932104 3.853086 3.554725 3.222678 20 O 3.555676 3.853784 2.931727 3.067693 4.011342 21 C 3.695083 3.936354 3.935637 3.694574 3.831676 22 H 4.757198 4.848627 4.848096 4.756804 4.889304 23 H 3.742556 4.301769 4.300834 3.741881 3.609837 6 7 8 9 10 6 H 0.000000 7 C 3.897782 0.000000 8 H 4.831703 1.081402 0.000000 9 C 3.427739 1.383397 2.212280 0.000000 10 H 4.079653 2.212282 2.692470 1.081403 0.000000 11 H 2.458112 3.751133 4.485030 2.702800 2.635737 12 H 4.268850 2.703087 2.635435 3.751308 4.484769 13 C 3.491819 3.202438 3.451560 2.845846 2.777661 14 H 4.289418 3.334733 3.434515 2.806158 2.340573 15 H 3.866337 4.280699 4.500916 3.894793 3.757332 16 C 4.009227 2.845607 2.777472 3.201630 3.450275 17 H 4.922687 2.804799 2.339456 3.332422 3.431503 18 H 4.542838 3.894500 3.756590 4.280160 4.499733 19 O 4.009894 1.392835 2.109950 2.259506 3.257705 20 O 3.222841 2.259521 3.257661 1.392902 2.109964 21 C 3.830706 2.244494 3.161817 2.244509 3.161855 22 H 4.888521 2.863014 3.562972 2.863108 3.563145 23 H 3.608501 3.089318 4.046441 3.089325 4.046463 11 12 13 14 15 11 H 0.000000 12 H 4.890680 0.000000 13 C 2.218863 3.541377 0.000000 14 H 2.504936 4.211967 1.098317 0.000000 15 H 2.586185 4.222906 1.098725 1.746824 0.000000 16 C 3.541350 2.218809 1.557661 2.203790 2.181345 17 H 4.211030 2.505161 2.203809 2.343530 2.897647 18 H 4.223818 2.585755 2.181351 2.896835 2.279755 19 O 4.539433 3.069710 4.375168 4.644511 5.404769 20 O 3.068846 4.540373 3.946758 4.025447 4.898584 21 C 4.311467 4.312651 4.822380 5.005286 5.825605 22 H 5.127432 5.128351 5.638704 5.653594 6.680351 23 H 4.650188 4.651735 5.375658 5.720198 6.290482 16 17 18 19 20 16 C 0.000000 17 H 1.098324 0.000000 18 H 1.098723 1.746790 0.000000 19 O 3.946674 4.024564 4.898633 0.000000 20 O 4.374830 4.642651 5.404970 2.288077 0.000000 21 C 4.822237 5.003931 5.825877 1.420578 1.420464 22 H 5.638390 5.651945 6.680279 2.075019 2.074911 23 H 5.375743 5.719215 6.291224 2.062519 2.062526 21 22 23 21 C 0.000000 22 H 1.104530 0.000000 23 H 1.093567 1.806994 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813880 0.706219 1.466526 2 6 0 -1.103186 1.366457 0.286512 3 6 0 -1.102493 -1.366333 0.287383 4 6 0 -0.813396 -0.705219 1.466968 5 1 0 -0.370826 1.246250 2.299477 6 1 0 -0.369874 -1.244435 2.300198 7 6 0 0.755834 0.691731 -0.889903 8 1 0 0.450714 1.346290 -1.694816 9 6 0 0.755751 -0.691666 -0.889913 10 1 0 0.450518 -1.346180 -1.694821 11 1 0 -0.963369 -2.445255 0.239104 12 1 0 -0.964620 2.445425 0.237604 13 6 0 -2.082846 -0.779319 -0.706826 14 1 0 -1.883570 -1.172974 -1.712622 15 1 0 -3.087785 -1.140038 -0.447641 16 6 0 -2.082627 0.778342 -0.707916 17 1 0 -1.882053 1.170555 -1.714025 18 1 0 -3.087777 1.139715 -0.450477 19 8 0 1.797041 1.144024 -0.082866 20 8 0 1.797218 -1.144053 -0.083148 21 6 0 2.587513 -0.000060 0.207425 22 1 0 3.494514 0.000060 -0.422921 23 1 0 2.856030 -0.000093 1.267513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534419 0.9990732 0.9274442 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.538010311098 1.334560333499 2.771332575893 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.538010311098 1.334560333499 2.771332575893 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.538010311098 1.334560333499 2.771332575893 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.538010311098 1.334560333499 2.771332575893 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.084719554638 2.582229276895 0.541429282922 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.084719554638 2.582229276895 0.541429282922 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.084719554638 2.582229276895 0.541429282922 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.084719554638 2.582229276895 0.541429282922 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.083409415899 -2.581995401652 0.543075234383 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.083409415899 -2.581995401652 0.543075234383 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.083409415899 -2.581995401652 0.543075234383 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.083409415899 -2.581995401652 0.543075234383 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.537095395179 -1.332670939950 2.772167834843 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.537095395179 -1.332670939950 2.772167834843 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.537095395179 -1.332670939950 2.772167834843 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.537095395179 -1.332670939950 2.772167834843 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.700759699390 2.355071117319 4.345381848006 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.700759699390 2.355071117319 4.345381848006 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.698960171064 -2.351641415773 4.346744340548 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.698960171064 -2.351641415773 4.346744340548 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.428319258820 1.307182302105 -1.681672885697 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.428319258820 1.307182302105 -1.681672885697 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.428319258820 1.307182302105 -1.681672885697 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.428319258820 1.307182302105 -1.681672885697 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.851725887375 2.544119487560 -3.202738016496 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.851725887375 2.544119487560 -3.202738016496 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.428162694290 -1.307059160968 -1.681691782958 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.428162694290 -1.307059160968 -1.681691782958 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.428162694290 -1.307059160968 -1.681691782958 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.428162694290 -1.307059160968 -1.681691782958 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.851356051341 -2.543911433491 -3.202747465127 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.851356051341 -2.543911433491 -3.202747465127 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.820502936877 -4.620862471963 0.451841146414 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.820502936877 -4.620862471963 0.451841146414 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.822867983829 4.621183331362 0.449006557214 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.822867983829 4.621183331362 0.449006557214 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.936008219426 -1.472699905847 -1.335707494467 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -3.936008219426 -1.472699905847 -1.335707494467 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -3.936008219426 -1.472699905847 -1.335707494467 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.936008219426 -1.472699905847 -1.335707494467 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -3.559431074114 -2.216600005960 -3.236386480019 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -3.559431074114 -2.216600005960 -3.236386480019 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.835067635958 -2.154360232166 -0.845918826715 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.835067635958 -2.154360232166 -0.845918826715 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.935594687759 1.470852792074 -1.337767295952 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.935594687759 1.470852792074 -1.337767295952 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.935594687759 1.470852792074 -1.337767295952 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.935594687759 1.470852792074 -1.337767295952 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.556564838542 2.212027988825 -3.239037765783 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.556564838542 2.212027988825 -3.239037765783 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.835052984086 2.153748588460 -0.851278090028 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.835052984086 2.153748588460 -0.851278090028 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.395915244023 2.161892416729 -0.156593976591 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.395915244023 2.161892416729 -0.156593976591 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.395915244023 2.161892416729 -0.156593976591 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.395915244023 2.161892416729 -0.156593976591 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.396250193187 -2.161946484190 -0.157126879361 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.396250193187 -2.161946484190 -0.157126879361 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.396250193187 -2.161946484190 -0.157126879361 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.396250193187 -2.161946484190 -0.157126879361 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.889691073566 -0.000112854731 0.391976512250 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.889691073566 -0.000112854731 0.391976512250 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.889691073566 -0.000112854731 0.391976512250 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.889691073566 -0.000112854731 0.391976512250 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.603674565795 0.000114097779 -0.799204796710 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.603674565795 0.000114097779 -0.799204796710 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.397114665597 -0.000175160813 2.395252509009 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 5.397114665597 -0.000175160813 2.395252509009 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1486097673 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586525 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-01 1.35D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.08D-02 3.70D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.73D-04 2.41D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.70D-07 6.72D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.98D-10 2.39D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.54D-13 6.41D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.97D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 387 with 72 vectors. 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) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27464 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69176 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85913 0.86661 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01134 Alpha virt. eigenvalues -- 1.05344 1.07614 1.12041 1.12969 1.14032 Alpha virt. eigenvalues -- 1.14812 1.19961 1.20299 1.25153 1.28997 Alpha virt. eigenvalues -- 1.31431 1.32934 1.39991 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53314 1.56391 1.58414 Alpha virt. eigenvalues -- 1.62899 1.64404 1.67982 1.73244 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79218 1.85800 1.87088 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96314 1.98886 Alpha virt. eigenvalues -- 2.01318 2.01546 2.02324 2.05929 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11356 2.18119 2.18369 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27827 2.27964 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51090 2.55038 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64876 2.67413 2.69191 2.70152 2.75478 Alpha virt. eigenvalues -- 2.76755 2.80347 2.88870 2.89677 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01184 4.12434 4.12774 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36077 4.37992 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 -0.00001 -0.00001 -0.00016 -0.00014 2 2S 0.00007 -0.00003 -0.00003 -0.00021 -0.00033 3 2PX 0.00007 0.00001 -0.00004 -0.00009 -0.00005 4 2PY 0.00001 0.00000 0.00001 0.00005 -0.00002 5 2PZ -0.00003 -0.00001 -0.00004 0.00014 0.00014 6 3S -0.00085 0.00046 0.00056 0.00021 0.00042 7 3PX -0.00009 0.00003 0.00004 0.00015 0.00041 8 3PY 0.00025 -0.00014 0.00012 -0.00017 -0.00110 9 3PZ 0.00032 -0.00011 -0.00013 -0.00011 0.00054 10 4XX 0.00009 -0.00001 -0.00003 -0.00015 -0.00015 11 4YY 0.00005 0.00000 -0.00001 -0.00013 -0.00013 12 4ZZ 0.00004 0.00000 0.00000 -0.00014 -0.00013 13 4XY 0.00001 -0.00001 0.00001 -0.00004 -0.00008 14 4XZ -0.00002 0.00000 0.00002 -0.00003 -0.00002 15 4YZ -0.00001 0.00000 0.00000 -0.00004 0.00000 16 2 C 1S -0.00002 0.00000 0.00003 -0.00009 -0.00025 17 2S -0.00014 -0.00002 0.00008 -0.00039 -0.00093 18 2PX 0.00005 0.00002 0.00004 -0.00006 -0.00005 19 2PY 0.00000 0.00001 -0.00004 0.00007 0.00013 20 2PZ 0.00003 0.00001 0.00002 -0.00002 -0.00005 21 3S 0.00104 -0.00003 -0.00054 0.00141 0.00418 22 3PX -0.00011 -0.00010 -0.00018 0.00077 0.00117 23 3PY -0.00042 0.00004 0.00037 -0.00027 -0.00133 24 3PZ -0.00028 -0.00015 -0.00029 -0.00005 0.00027 25 4XX 0.00003 0.00000 0.00004 -0.00002 -0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 28 4XY 0.00001 0.00001 0.00002 -0.00008 -0.00014 29 4XZ 0.00001 0.00000 -0.00002 -0.00008 -0.00009 30 4YZ 0.00002 0.00001 0.00002 0.00000 0.00001 31 3 C 1S 0.00000 -0.00002 0.00003 -0.00009 0.00025 32 2S 0.00003 -0.00013 0.00008 -0.00040 0.00093 33 2PX 0.00000 0.00005 0.00004 -0.00006 0.00005 34 2PY -0.00001 -0.00001 0.00004 -0.00007 0.00013 35 2PZ 0.00000 0.00003 0.00002 -0.00002 0.00005 36 3S -0.00041 0.00095 -0.00054 0.00145 -0.00417 37 3PX -0.00005 -0.00014 -0.00018 0.00078 -0.00116 38 3PY -0.00019 0.00038 -0.00038 0.00028 -0.00133 39 3PZ -0.00004 -0.00032 -0.00029 -0.00005 -0.00027 40 4XX -0.00002 0.00003 0.00004 -0.00002 0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY 0.00000 -0.00001 -0.00002 0.00008 -0.00014 44 4XZ -0.00001 0.00001 -0.00002 -0.00009 0.00009 45 4YZ 0.00000 -0.00002 -0.00002 0.00000 0.00001 46 4 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 47 2S -0.00006 0.00006 -0.00003 -0.00021 0.00032 48 2PX -0.00002 0.00007 -0.00004 -0.00009 0.00005 49 2PY 0.00000 -0.00001 -0.00001 -0.00005 -0.00003 50 2PZ 0.00000 -0.00003 -0.00004 0.00014 -0.00014 51 3S 0.00075 -0.00062 0.00056 0.00021 -0.00042 52 3PX 0.00006 -0.00008 0.00004 0.00015 -0.00041 53 3PY 0.00022 -0.00018 -0.00012 0.00018 -0.00110 54 3PZ -0.00022 0.00025 -0.00013 -0.00010 -0.00054 55 4XX -0.00004 0.00008 -0.00003 -0.00015 0.00015 56 4YY -0.00002 0.00005 -0.00001 -0.00013 0.00013 57 4ZZ -0.00001 0.00003 0.00000 -0.00014 0.00013 58 4XY 0.00002 0.00000 -0.00001 0.00004 -0.00008 59 4XZ 0.00000 -0.00002 0.00002 -0.00003 0.00002 60 4YZ -0.00001 0.00001 0.00000 0.00004 0.00001 61 5 H 1S 0.00004 -0.00001 -0.00003 0.00005 -0.00002 62 2S -0.00006 0.00001 -0.00005 -0.00014 -0.00013 63 6 H 1S -0.00002 0.00003 -0.00003 0.00005 0.00002 64 2S 0.00003 -0.00005 -0.00005 -0.00014 0.00013 65 7 C 1S 0.00001 -0.00001 -0.00012 0.69923 0.70516 66 2S 0.00027 0.00012 -0.00037 0.03446 0.03576 67 2PX 0.00026 0.00000 0.00006 0.00042 0.00033 68 2PY 0.00014 0.00005 0.00013 0.00028 -0.00006 69 2PZ 0.00022 0.00002 0.00003 0.00052 0.00061 70 3S -0.00208 -0.00017 0.00100 -0.00719 -0.01894 71 3PX -0.00109 0.00029 0.00084 0.00005 0.00002 72 3PY -0.00066 -0.00014 -0.00051 -0.00057 0.00447 73 3PZ -0.00101 0.00024 0.00071 -0.00059 -0.00249 74 4XX 0.00010 0.00000 0.00012 -0.00636 -0.00614 75 4YY 0.00011 -0.00009 -0.00003 -0.00640 -0.00592 76 4ZZ 0.00005 -0.00004 -0.00006 -0.00632 -0.00610 77 4XY 0.00007 0.00004 -0.00004 0.00009 -0.00004 78 4XZ 0.00007 0.00000 0.00017 0.00020 0.00020 79 4YZ 0.00006 0.00004 0.00001 -0.00008 -0.00001 80 8 H 1S 0.00008 0.00009 0.00006 -0.00027 -0.00008 81 2S -0.00001 0.00010 0.00031 0.00162 0.00089 82 9 C 1S -0.00001 0.00000 -0.00012 0.70482 -0.69957 83 2S 0.00001 0.00029 -0.00037 0.03474 -0.03548 84 2PX -0.00010 0.00024 0.00006 0.00042 -0.00032 85 2PY 0.00000 -0.00015 -0.00013 -0.00028 -0.00007 86 2PZ -0.00007 0.00021 0.00003 0.00052 -0.00061 87 3S 0.00061 -0.00200 0.00100 -0.00735 0.01888 88 3PX 0.00067 -0.00091 0.00084 0.00004 -0.00001 89 3PY -0.00011 0.00067 0.00051 0.00053 0.00447 90 3PZ 0.00060 -0.00085 0.00071 -0.00061 0.00249 91 4XX -0.00004 0.00009 0.00012 -0.00641 0.00608 92 4YY -0.00013 0.00007 -0.00003 -0.00645 0.00587 93 4ZZ -0.00006 0.00003 -0.00006 -0.00637 0.00605 94 4XY -0.00001 -0.00008 0.00004 -0.00009 -0.00004 95 4XZ -0.00003 0.00007 0.00017 0.00020 -0.00020 96 4YZ -0.00002 -0.00007 -0.00001 0.00008 -0.00001 97 10 H 1S 0.00005 0.00010 0.00006 -0.00027 0.00008 98 2S 0.00010 0.00002 0.00031 0.00163 -0.00088 99 11 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 100 2S -0.00003 0.00006 -0.00012 -0.00010 0.00006 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 102 2S 0.00007 0.00000 -0.00012 -0.00011 -0.00006 103 13 C 1S -0.00001 0.00002 -0.00002 -0.00007 0.00005 104 2S -0.00005 0.00012 -0.00005 -0.00009 0.00007 105 2PX -0.00002 0.00000 -0.00004 -0.00013 0.00014 106 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 107 2PZ 0.00001 -0.00002 0.00000 0.00005 0.00002 108 3S 0.00042 -0.00087 0.00003 0.00020 0.00052 109 3PX 0.00024 -0.00040 0.00022 0.00031 -0.00031 110 3PY 0.00017 -0.00003 0.00017 -0.00004 0.00019 111 3PZ 0.00004 -0.00017 0.00006 -0.00029 0.00052 112 4XX -0.00001 0.00001 -0.00002 -0.00005 0.00006 113 4YY 0.00000 0.00003 -0.00003 -0.00005 0.00004 114 4ZZ -0.00001 0.00002 -0.00002 -0.00003 0.00003 115 4XY 0.00001 0.00001 0.00000 -0.00003 -0.00001 116 4XZ 0.00001 -0.00003 0.00002 -0.00002 0.00001 117 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 118 14 H 1S -0.00003 0.00006 -0.00002 -0.00003 0.00004 119 2S 0.00002 -0.00002 0.00007 -0.00037 0.00027 120 15 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 121 2S 0.00007 -0.00007 0.00011 0.00032 -0.00036 122 16 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00005 123 2S 0.00013 0.00000 -0.00005 -0.00009 -0.00007 124 2PX 0.00001 -0.00001 -0.00004 -0.00013 -0.00014 125 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 126 2PZ -0.00002 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146 3S 0.01297 0.00223 0.00094 -0.00010 0.00324 147 3PX -0.00031 0.00000 0.00058 -0.00043 -0.00052 148 3PY -0.00036 -0.00016 0.00045 0.00072 -0.00023 149 3PZ -0.00021 0.00005 0.00039 0.00015 -0.00001 150 4XX -0.00807 -0.00155 -0.00014 -0.00014 -0.00034 151 4YY -0.00813 -0.00160 -0.00049 -0.00001 -0.00036 152 4ZZ -0.00806 -0.00150 0.00005 -0.00005 -0.00033 153 4XY 0.00003 0.00000 0.00025 -0.00004 -0.00016 154 4XZ -0.00002 -0.00002 -0.00017 -0.00030 -0.00037 155 4YZ -0.00001 0.00000 0.00004 -0.00014 -0.00014 156 20 O 1S -0.18783 0.97478 -0.00006 -0.00003 0.00013 157 2S -0.00480 0.02530 0.00005 0.00011 0.00031 158 2PX 0.00004 -0.00012 -0.00010 0.00010 -0.00007 159 2PY -0.00019 0.00085 0.00000 0.00004 0.00003 160 2PZ 0.00006 -0.00031 -0.00005 0.00003 -0.00003 161 3S -0.00275 0.01287 0.00094 -0.00007 -0.00324 162 3PX 0.00012 -0.00029 0.00058 -0.00043 0.00052 163 3PY 0.00001 0.00039 -0.00045 -0.00072 -0.00023 164 3PZ 0.00012 -0.00018 0.00039 0.00015 0.00001 165 4XX 0.00156 -0.00807 -0.00014 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2PZ 0.64391 70 3S 0.48906 71 3PX 0.27377 72 3PY 0.17608 73 3PZ 0.24774 74 4XX -0.00674 75 4YY 0.00492 76 4ZZ -0.00146 77 4XY 0.01211 78 4XZ 0.01183 79 4YZ 0.01347 80 8 H 1S 0.52886 81 2S 0.31107 82 9 C 1S 1.99220 83 2S 0.70368 84 2PX 0.60644 85 2PY 0.75456 86 2PZ 0.64391 87 3S 0.48909 88 3PX 0.27373 89 3PY 0.17606 90 3PZ 0.24781 91 4XX -0.00673 92 4YY 0.00492 93 4ZZ -0.00147 94 4XY 0.01211 95 4XZ 0.01183 96 4YZ 0.01347 97 10 H 1S 0.52886 98 2S 0.31108 99 11 H 1S 0.53316 100 2S 0.34211 101 12 H 1S 0.53316 102 2S 0.34212 103 13 C 1S 1.99218 104 2S 0.68146 105 2PX 0.70885 106 2PY 0.68425 107 2PZ 0.71025 108 3S 0.58577 109 3PX 0.31161 110 3PY 0.27244 111 3PZ 0.30474 112 4XX 0.00442 113 4YY -0.00230 114 4ZZ 0.00462 115 4XY 0.00713 116 4XZ 0.00536 117 4YZ 0.00752 118 14 H 1S 0.53341 119 2S 0.33923 120 15 H 1S 0.52925 121 2S 0.32171 122 16 C 1S 1.99218 123 2S 0.68146 124 2PX 0.70888 125 2PY 0.68424 126 2PZ 0.71023 127 3S 0.58576 128 3PX 0.31163 129 3PY 0.27241 130 3PZ 0.30476 131 4XX 0.00442 132 4YY -0.00230 133 4ZZ 0.00463 134 4XY 0.00714 135 4XZ 0.00535 136 4YZ 0.00751 137 17 H 1S 0.53342 138 2S 0.33924 139 18 H 1S 0.52925 140 2S 0.32173 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90462 144 2PY 0.96626 145 2PZ 1.04399 146 3S 1.01132 147 3PX 0.48634 148 3PY 0.56111 149 3PZ 0.60063 150 4XX 0.00298 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 O 1S 1.99235 157 2S 0.89848 158 2PX 0.90460 159 2PY 0.96624 160 2PZ 1.04406 161 3S 1.01130 162 3PX 0.48630 163 3PY 0.56108 164 3PZ 0.60069 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67630 174 2PY 0.53364 175 2PZ 0.77484 176 3S 0.44898 177 3PX 0.18878 178 3PY 0.10123 179 3PZ 0.28847 180 4XX 0.00761 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01633 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33335 188 23 H 1S 0.54104 189 2S 0.30637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863647 0.567595 -0.040456 0.513840 0.366952 -0.050067 2 C 0.567595 4.996704 -0.023076 -0.040447 -0.049073 0.005862 3 C -0.040456 -0.023076 4.996788 0.567527 0.005864 -0.049077 4 C 0.513840 -0.040447 0.567527 4.863817 -0.050071 0.366956 5 H 0.366952 -0.049073 0.005864 -0.050071 0.612032 -0.007056 6 H -0.050067 0.005862 -0.049077 0.366956 -0.007056 0.612028 7 C -0.014276 0.108675 -0.005095 -0.027148 0.000046 0.000247 8 H -0.000243 -0.025389 0.001566 0.001156 -0.000105 0.000012 9 C -0.027128 -0.005101 0.108683 -0.014282 0.000247 0.000046 10 H 0.001154 0.001567 -0.025383 -0.000240 0.000012 -0.000105 11 H 0.007059 0.000197 0.361730 -0.038392 -0.000146 -0.007910 12 H -0.038389 0.361727 0.000197 0.007058 -0.007912 -0.000146 13 C -0.030106 -0.035100 0.371219 -0.024797 -0.000116 0.005621 14 H 0.000898 0.001634 -0.037691 0.003492 0.000016 -0.000185 15 H 0.001831 0.002200 -0.034298 -0.005815 -0.000002 -0.000064 16 C -0.024795 0.371262 -0.035081 -0.030128 0.005622 -0.000116 17 H 0.003487 -0.037726 0.001624 0.000900 -0.000185 0.000016 18 H -0.005797 -0.034282 0.002211 0.001823 -0.000064 -0.000002 19 O 0.001626 -0.020440 -0.000065 0.002501 0.000455 -0.000013 20 O 0.002489 -0.000061 -0.020452 0.001622 -0.000013 0.000455 21 C 0.002092 0.001062 0.001062 0.002095 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000027 0.000222 0.000223 -0.000026 0.000087 0.000088 7 8 9 10 11 12 1 C -0.014276 -0.000243 -0.027128 0.001154 0.007059 -0.038389 2 C 0.108675 -0.025389 -0.005101 0.001567 0.000197 0.361727 3 C -0.005095 0.001566 0.108683 -0.025383 0.361730 0.000197 4 C -0.027148 0.001156 -0.014282 -0.000240 -0.038392 0.007058 5 H 0.000046 -0.000105 0.000247 0.000012 -0.000146 -0.007912 6 H 0.000247 0.000012 0.000046 -0.000105 -0.007910 -0.000146 7 C 4.925841 0.363410 0.511377 -0.045546 0.000945 -0.008923 8 H 0.363410 0.566957 -0.045560 -0.000242 -0.000045 0.000008 9 C 0.511377 -0.045560 4.925861 0.363411 -0.008928 0.000944 10 H -0.045546 -0.000242 0.363411 0.566956 0.000006 -0.000045 11 H 0.000945 -0.000045 -0.008928 0.000006 0.610146 -0.000003 12 H -0.008923 0.000008 0.000944 -0.000045 -0.000003 0.610162 13 C -0.008678 0.000179 -0.016343 -0.002057 -0.053186 0.005215 14 H 0.000463 -0.000509 -0.005279 0.007901 -0.001217 -0.000165 15 H 0.000388 0.000014 0.002106 -0.000275 -0.000538 -0.000109 16 C -0.016320 -0.002075 -0.008675 0.000176 0.005215 -0.053196 17 H -0.005297 0.007923 0.000464 -0.000512 -0.000165 -0.001206 18 H 0.002107 -0.000275 0.000389 0.000014 -0.000109 -0.000546 19 O 0.232640 -0.034864 -0.040898 0.002096 -0.000014 0.000693 20 O -0.040901 0.002094 0.232648 -0.034869 0.000695 -0.000014 21 C -0.062512 0.005511 -0.062520 0.005511 -0.000074 -0.000074 22 H 0.005051 0.000722 0.005055 0.000722 0.000000 0.000000 23 H 0.005089 -0.000316 0.005085 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030106 0.000898 0.001831 -0.024795 0.003487 -0.005797 2 C -0.035100 0.001634 0.002200 0.371262 -0.037726 -0.034282 3 C 0.371219 -0.037691 -0.034298 -0.035081 0.001624 0.002211 4 C -0.024797 0.003492 -0.005815 -0.030128 0.000900 0.001823 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005621 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008678 0.000463 0.000388 -0.016320 -0.005297 0.002107 8 H 0.000179 -0.000509 0.000014 -0.002075 0.007923 -0.000275 9 C -0.016343 -0.005279 0.002106 -0.008675 0.000464 0.000389 10 H -0.002057 0.007901 -0.000275 0.000176 -0.000512 0.000014 11 H -0.053186 -0.001217 -0.000538 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053196 -0.001206 -0.000546 13 C 5.075071 0.356925 0.368646 0.329149 -0.028741 -0.035151 14 H 0.356925 0.625205 -0.043442 -0.028748 -0.011487 0.004707 15 H 0.368646 -0.043442 0.601466 -0.035157 0.004715 -0.010679 16 C 0.329149 -0.028748 -0.035157 5.075084 0.356897 0.368638 17 H -0.028741 -0.011487 0.004715 0.356897 0.625288 -0.043457 18 H -0.035151 0.004707 -0.010679 0.368638 -0.043457 0.601480 19 O 0.000172 -0.000004 -0.000001 0.000366 0.000142 -0.000024 20 O 0.000368 0.000142 -0.000024 0.000171 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001626 0.002489 0.002092 0.000173 -0.000027 2 C -0.020440 -0.000061 0.001062 -0.000104 0.000222 3 C -0.000065 -0.020452 0.001062 -0.000104 0.000223 4 C 0.002501 0.001622 0.002095 0.000173 -0.000026 5 H 0.000455 -0.000013 0.000109 0.000002 0.000087 6 H -0.000013 0.000455 0.000109 0.000002 0.000088 7 C 0.232640 -0.040901 -0.062512 0.005051 0.005089 8 H -0.034864 0.002094 0.005511 0.000722 -0.000316 9 C -0.040898 0.232648 -0.062520 0.005055 0.005085 10 H 0.002096 -0.034869 0.005511 0.000722 -0.000316 11 H -0.000014 0.000695 -0.000074 0.000000 0.000003 12 H 0.000693 -0.000014 -0.000074 0.000000 0.000003 13 C 0.000172 0.000368 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000366 0.000171 0.000003 0.000003 -0.000003 17 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198884 -0.046023 0.265650 -0.050467 -0.034073 20 O -0.046023 8.198882 0.265690 -0.050489 -0.034076 21 C 0.265650 0.265690 4.653415 0.344919 0.370049 22 H -0.050467 -0.050489 0.344919 0.685970 -0.067637 23 H -0.034073 -0.034076 0.370049 -0.067637 0.603044 Mulliken charges: 1 1 C -0.101559 2 C -0.147904 3 C -0.147913 4 C -0.101614 5 H 0.123302 6 H 0.123300 7 C 0.078416 8 H 0.160069 9 C 0.078397 10 H 0.160064 11 H 0.124732 12 H 0.124719 13 C -0.278293 14 H 0.127355 15 H 0.149036 16 C -0.278294 17 H 0.127336 18 H 0.149017 19 O -0.478340 20 O -0.478331 21 C 0.207917 22 H 0.126006 23 H 0.152584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021742 2 C -0.023185 3 C -0.023181 4 C 0.021686 7 C 0.238485 9 C 0.238460 13 C -0.001902 16 C -0.001941 19 O -0.478340 20 O -0.478331 21 C 0.486507 APT charges: 1 1 C -0.457274 2 C -0.547915 3 C -0.547871 4 C -0.457327 5 H 0.484456 6 H 0.484388 7 C -0.367725 8 H 0.471990 9 C -0.367675 10 H 0.471983 11 H 0.474762 12 H 0.474826 13 C -0.929079 14 H 0.388851 15 H 0.582044 16 C -0.928848 17 H 0.388494 18 H 0.582191 19 O -0.293044 20 O -0.293052 21 C -0.634951 22 H 0.553498 23 H 0.467278 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027183 2 C -0.073089 3 C -0.073109 4 C 0.027060 7 C 0.104266 9 C 0.104308 13 C 0.041816 16 C 0.041838 19 O -0.293044 20 O -0.293052 21 C 0.385825 Electronic spatial extent (au): = 1485.1477 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0001 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5569 YY= -66.3029 ZZ= -62.1438 XY= 0.0003 XZ= 2.8236 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4443 YY= -2.3017 ZZ= 1.8574 XY= 0.0003 XZ= 2.8236 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7712 YYY= 0.0018 ZZZ= -0.9024 XYY= -4.0792 XXY= 0.0006 XXZ= 0.4498 XZZ= 11.0204 YZZ= 0.0005 YYZ= -2.8063 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8804 YYYY= -453.5175 ZZZZ= -374.8145 XXXY= 0.0019 XXXZ= 18.8598 YYYX= -0.0051 YYYZ= 0.0015 ZZZX= 10.3968 ZZZY= 0.0105 XXYY= -281.2184 XXZZ= -255.2221 YYZZ= -134.4996 XXYZ= -0.0084 YYXZ= 1.1858 ZZXY= 0.0009 N-N= 6.491486097673D+02 E-N=-2.463405061616D+03 KE= 4.958692848171D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026270 2 O -19.168138 29.026350 3 O -10.286018 15.888299 4 O -10.237377 15.880866 5 O -10.236770 15.892190 6 O -10.185784 15.881677 7 O -10.185614 15.887768 8 O -10.184999 15.891241 9 O -10.184983 15.885177 10 O -10.169179 15.876565 11 O -10.168690 15.886138 12 O -1.102109 2.290456 13 O -1.006400 2.783779 14 O -0.830584 1.393774 15 O -0.761095 1.732923 16 O -0.735993 1.473514 17 O -0.729960 1.511908 18 O -0.641461 1.871421 19 O -0.607845 1.695789 20 O -0.606734 1.506079 21 O -0.585296 1.405902 22 O -0.528807 1.344197 23 O -0.500671 1.235684 24 O -0.494693 0.988517 25 O -0.470843 1.372464 26 O -0.453091 1.129632 27 O -0.451443 1.558072 28 O -0.439885 1.455861 29 O -0.408474 1.373782 30 O -0.397519 1.222888 31 O -0.388482 1.335078 32 O -0.379526 1.738252 33 O -0.362686 1.577607 34 O -0.351211 2.029811 35 O -0.345825 1.372110 36 O -0.328488 2.079980 37 O -0.322520 1.475054 38 O -0.317248 1.376125 39 O -0.274645 1.485770 40 O -0.196483 1.364465 41 O -0.190524 1.731208 42 V -0.004621 1.485922 43 V 0.015429 1.609484 44 V 0.081002 0.915252 45 V 0.109310 1.687688 46 V 0.112676 1.183814 47 V 0.119655 0.934096 48 V 0.130577 1.027792 49 V 0.133832 1.168461 50 V 0.145672 1.769718 51 V 0.154504 1.476317 52 V 0.169648 1.340554 53 V 0.171648 1.166140 54 V 0.175194 1.480489 55 V 0.180016 1.673872 56 V 0.197234 1.280044 57 V 0.202999 1.210227 58 V 0.212515 2.247468 59 V 0.242896 1.377563 60 V 0.243185 1.426181 61 V 0.247893 1.298389 62 V 0.305768 1.659867 63 V 0.317430 1.461584 64 V 0.328665 1.784540 65 V 0.375846 2.420461 66 V 0.435524 1.974871 67 V 0.470782 1.836085 68 V 0.482677 1.849467 69 V 0.487320 1.723654 70 V 0.505740 1.943747 71 V 0.530411 2.088386 72 V 0.534106 2.109395 73 V 0.546824 2.682769 74 V 0.570171 2.010580 75 V 0.573646 2.105158 76 V 0.582497 1.893709 77 V 0.582921 2.332373 78 V 0.605967 2.037528 79 V 0.626452 1.941505 80 V 0.646684 2.544738 81 V 0.651716 2.585738 82 V 0.680284 2.396466 83 V 0.691765 2.207393 84 V 0.725479 2.419991 85 V 0.738151 2.502920 86 V 0.747086 2.102194 87 V 0.763058 2.595481 88 V 0.804861 2.689969 89 V 0.813019 2.493291 90 V 0.824744 2.636347 91 V 0.835674 2.550322 92 V 0.847824 2.544095 93 V 0.849115 2.717339 94 V 0.859129 2.467472 95 V 0.866606 2.758933 96 V 0.882313 2.477210 97 V 0.888054 2.763384 98 V 0.891083 2.716556 99 V 0.897255 2.421037 100 V 0.904019 2.640350 101 V 0.919496 2.645927 102 V 0.950560 2.581706 103 V 0.962273 2.723180 104 V 0.973372 2.502562 105 V 0.985596 2.702067 106 V 1.011345 2.626679 107 V 1.053441 2.444050 108 V 1.076144 2.863349 109 V 1.120415 2.670423 110 V 1.129685 2.448645 111 V 1.140319 2.491340 112 V 1.148123 2.912259 113 V 1.199609 2.731265 114 V 1.202994 2.410324 115 V 1.251525 2.443008 116 V 1.289974 2.615297 117 V 1.314309 3.087776 118 V 1.329344 2.513804 119 V 1.399908 2.550918 120 V 1.415034 2.593780 121 V 1.441396 2.613860 122 V 1.462973 2.614747 123 V 1.486725 2.665751 124 V 1.533135 2.751272 125 V 1.563912 2.815493 126 V 1.584138 2.784677 127 V 1.628993 2.826440 128 V 1.644044 2.794702 129 V 1.679816 2.875003 130 V 1.732437 2.883936 131 V 1.746843 2.873353 132 V 1.759796 3.108731 133 V 1.792180 3.008129 134 V 1.857997 3.081150 135 V 1.870880 3.167665 136 V 1.893832 3.375159 137 V 1.898632 3.265969 138 V 1.944174 3.272816 139 V 1.961285 3.454040 140 V 1.963136 3.440091 141 V 1.988865 3.731143 142 V 2.013183 3.677482 143 V 2.015465 3.676474 144 V 2.023237 3.500506 145 V 2.059287 3.569059 146 V 2.077824 3.498418 147 V 2.098816 3.469716 148 V 2.113559 3.535492 149 V 2.181194 3.674515 150 V 2.183688 3.631472 151 V 2.237857 3.551342 152 V 2.261899 3.625826 153 V 2.278265 3.581062 154 V 2.279643 3.534003 155 V 2.316291 3.724523 156 V 2.318616 3.591514 157 V 2.372405 3.754125 158 V 2.414595 3.847203 159 V 2.448605 3.809406 160 V 2.459895 3.794913 161 V 2.464056 3.874371 162 V 2.482324 3.840135 163 V 2.510898 4.035267 164 V 2.550383 3.953457 165 V 2.590772 4.382788 166 V 2.633651 4.414818 167 V 2.648756 4.252935 168 V 2.674129 4.230541 169 V 2.691907 4.389538 170 V 2.701520 4.314788 171 V 2.754776 4.306897 172 V 2.767554 4.287522 173 V 2.803471 4.638581 174 V 2.888696 4.501863 175 V 2.896766 4.660117 176 V 2.943394 4.756893 177 V 3.132760 4.935349 178 V 3.137583 4.878536 179 V 4.011845 10.923810 180 V 4.124338 10.773946 181 V 4.127736 10.127473 182 V 4.223113 10.317858 183 V 4.288374 10.231872 184 V 4.360768 10.435662 185 V 4.379921 10.329852 186 V 4.448625 10.394581 187 V 4.509002 10.502703 188 V 4.603262 10.567485 189 V 4.870969 11.529729 Total kinetic energy from orbitals= 4.958692848171D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 162.472 -0.012 175.999 -16.889 -0.007 166.126 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 0.000002083 0.000002329 0.000001807 2 6 -0.000002920 -0.000000615 0.000001047 3 6 0.000003464 -0.000002684 0.000000032 4 6 -0.000000407 -0.000001493 -0.000003020 5 1 0.000001490 0.000000033 -0.000000251 6 1 0.000001176 -0.000000527 -0.000000383 7 6 0.000007974 -0.000004636 -0.000004903 8 1 0.000000888 -0.000001482 0.000000640 9 6 -0.000013578 0.000003726 0.000012526 10 1 -0.000001861 -0.000000860 -0.000001197 11 1 0.000000336 -0.000000029 -0.000000889 12 1 0.000000061 0.000000023 0.000000251 13 6 -0.000003316 0.000001246 -0.000000039 14 1 -0.000002130 -0.000000781 0.000000280 15 1 -0.000000636 0.000000517 -0.000003008 16 6 0.000003641 0.000001659 -0.000002969 17 1 0.000001083 -0.000001121 -0.000002082 18 1 0.000000182 0.000000591 -0.000000802 19 8 -0.000022954 0.000021083 0.000000599 20 8 0.000020109 0.000018301 -0.000001943 21 6 0.000004157 -0.000034173 -0.000001038 22 1 -0.000000295 -0.000005125 0.000003338 23 1 0.000001453 0.000004019 0.000002004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034173 RMS 0.000007176 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023025 RMS 0.000002689 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02814 0.00047 0.00208 0.00262 0.00320 Eigenvalues --- 0.00509 0.00839 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03232 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04419 0.04942 0.05117 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08428 Eigenvalues --- 0.08962 0.09810 0.10320 0.11072 0.11541 Eigenvalues --- 0.11834 0.12364 0.13155 0.14699 0.17379 Eigenvalues --- 0.22025 0.23169 0.24435 0.26720 0.28152 Eigenvalues --- 0.29530 0.29696 0.31246 0.32495 0.32654 Eigenvalues --- 0.32770 0.33124 0.34548 0.35130 0.35372 Eigenvalues --- 0.35381 0.35551 0.35788 0.35961 0.40530 Eigenvalues --- 0.42060 0.42958 0.43982 Eigenvectors required to have negative eigenvalues: R8 R4 D61 D63 D66 1 0.54421 0.54411 0.16003 -0.15994 -0.14216 D74 D33 D3 D46 D20 1 0.14211 0.12528 -0.12526 -0.11899 0.11899 RFO step: Lambda0=2.920372277D-13 Lambda=-2.62912031D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041591 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R2 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34849 0.00000 0.00000 -0.00017 -0.00017 4.34832 R5 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86222 0.00000 0.00000 0.00002 0.00002 2.86224 R7 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R8 4.34812 0.00000 0.00000 0.00020 0.00020 4.34833 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86225 0.00000 0.00000 -0.00002 -0.00002 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61424 0.00000 0.00000 0.00001 0.00001 2.61425 R14 2.63208 0.00000 0.00000 0.00005 0.00005 2.63212 R15 4.42093 0.00000 0.00000 0.00106 0.00106 4.42199 R16 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R17 2.63220 -0.00001 0.00000 -0.00008 -0.00008 2.63212 R18 4.42304 0.00000 0.00000 -0.00106 -0.00106 4.42199 R19 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R20 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R22 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R23 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R24 2.68450 -0.00002 0.00000 -0.00011 -0.00011 2.68440 R25 2.68429 0.00002 0.00000 0.00011 0.00011 2.68440 R26 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R27 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 A1 2.06896 0.00000 0.00000 -0.00003 -0.00003 2.06893 A2 2.09665 0.00000 0.00000 0.00003 0.00003 2.09668 A3 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A4 1.69839 0.00000 0.00000 0.00011 0.00011 1.69849 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 2.10619 0.00000 0.00000 -0.00012 -0.00012 2.10607 A7 1.73632 0.00000 0.00000 -0.00006 -0.00006 1.73626 A8 1.64377 0.00000 0.00000 0.00016 0.00016 1.64394 A9 2.02366 0.00000 0.00000 0.00003 0.00003 2.02368 A10 1.69859 0.00000 0.00000 -0.00010 -0.00010 1.69849 A11 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A12 2.10595 0.00000 0.00000 0.00012 0.00012 2.10607 A13 1.73620 0.00000 0.00000 0.00006 0.00006 1.73626 A14 1.64409 0.00000 0.00000 -0.00016 -0.00016 1.64393 A15 2.02372 0.00000 0.00000 -0.00003 -0.00003 2.02368 A16 2.06891 0.00000 0.00000 0.00003 0.00003 2.06893 A17 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09671 0.00000 0.00000 -0.00003 -0.00003 2.09668 A19 1.54589 0.00000 0.00000 0.00016 0.00016 1.54605 A20 1.86834 0.00000 0.00000 0.00004 0.00004 1.86838 A21 1.78492 0.00000 0.00000 -0.00008 -0.00008 1.78483 A22 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A23 2.03269 0.00000 0.00000 -0.00005 -0.00005 2.03264 A24 1.90157 0.00000 0.00000 -0.00002 -0.00002 1.90156 A25 1.81521 0.00000 0.00000 0.00020 0.00020 1.81541 A26 1.86843 0.00000 0.00000 -0.00005 -0.00005 1.86838 A27 1.54621 0.00000 0.00000 -0.00016 -0.00016 1.54605 A28 1.78468 0.00000 0.00000 0.00015 0.00015 1.78483 A29 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A30 1.90152 0.00000 0.00000 0.00003 0.00003 1.90156 A31 2.03262 0.00000 0.00000 0.00003 0.00003 2.03264 A32 1.81558 0.00000 0.00000 -0.00017 -0.00017 1.81541 A33 1.92278 0.00000 0.00000 -0.00004 -0.00004 1.92274 A34 1.88591 0.00000 0.00000 0.00006 0.00006 1.88597 A35 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A36 1.83828 0.00000 0.00000 -0.00003 -0.00003 1.83825 A37 1.93665 0.00000 0.00000 0.00001 0.00001 1.93667 A38 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A39 1.77266 0.00000 0.00000 0.00046 0.00046 1.77312 A40 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A41 1.92269 0.00000 0.00000 0.00005 0.00005 1.92274 A42 1.88603 0.00000 0.00000 -0.00006 -0.00006 1.88597 A43 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A44 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A45 1.83822 0.00000 0.00000 0.00003 0.00003 1.83825 A46 1.77358 0.00000 0.00000 -0.00046 -0.00047 1.77312 A47 1.84715 0.00000 0.00000 0.00007 0.00007 1.84721 A48 1.84721 -0.00001 0.00000 0.00000 0.00000 1.84721 A49 1.87258 0.00000 0.00000 0.00002 0.00002 1.87260 A50 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A51 1.91213 0.00000 0.00000 0.00007 0.00007 1.91220 A52 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A53 1.91228 0.00000 0.00000 -0.00008 -0.00008 1.91220 A54 1.93006 0.00000 0.00000 -0.00002 -0.00002 1.93005 D1 -1.15225 0.00000 0.00000 -0.00009 -0.00009 -1.15235 D2 -2.98715 0.00000 0.00000 -0.00009 -0.00009 -2.98724 D3 0.58082 0.00000 0.00000 0.00014 0.00014 0.58096 D4 1.73975 0.00000 0.00000 -0.00006 -0.00006 1.73969 D5 -0.09515 0.00000 0.00000 -0.00005 -0.00005 -0.09520 D6 -2.81036 0.00000 0.00000 0.00017 0.00017 -2.81018 D7 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D8 2.89282 0.00000 0.00000 0.00016 0.00016 2.89298 D9 -2.89314 0.00000 0.00000 0.00016 0.00016 -2.89298 D10 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D11 -3.03944 0.00000 0.00000 -0.00042 -0.00042 -3.03987 D12 0.99699 0.00000 0.00000 -0.00048 -0.00048 0.99651 D13 -1.00101 0.00000 0.00000 -0.00044 -0.00044 -1.00145 D14 -0.92532 0.00000 0.00000 -0.00040 -0.00040 -0.92572 D15 3.11112 0.00000 0.00000 -0.00046 -0.00046 3.11065 D16 1.11312 0.00000 0.00000 -0.00043 -0.00043 1.11270 D17 1.12010 0.00000 0.00000 -0.00035 -0.00035 1.11975 D18 -1.12665 0.00000 0.00000 -0.00041 -0.00041 -1.12706 D19 -3.12465 0.00000 0.00000 -0.00037 -0.00037 -3.12502 D20 -0.54966 0.00000 0.00000 -0.00082 -0.00082 -0.55048 D21 -2.72458 0.00000 0.00000 -0.00085 -0.00085 -2.72543 D22 1.55896 0.00000 0.00000 -0.00087 -0.00087 1.55808 D23 1.21404 0.00000 0.00000 -0.00062 -0.00062 1.21342 D24 -0.96088 0.00000 0.00000 -0.00065 -0.00065 -0.96153 D25 -2.96053 0.00000 0.00000 -0.00067 -0.00067 -2.96120 D26 3.00594 0.00000 0.00000 -0.00060 -0.00060 3.00534 D27 0.83102 0.00000 0.00000 -0.00063 -0.00063 0.83039 D28 -1.16863 0.00000 0.00000 -0.00065 -0.00065 -1.16928 D29 1.15244 0.00000 0.00000 -0.00009 -0.00009 1.15234 D30 -1.73964 0.00000 0.00000 -0.00006 -0.00006 -1.73970 D31 2.98733 0.00000 0.00000 -0.00008 -0.00008 2.98724 D32 0.09525 0.00000 0.00000 -0.00005 -0.00005 0.09520 D33 -0.58109 0.00000 0.00000 0.00013 0.00013 -0.58096 D34 2.81002 0.00000 0.00000 0.00016 0.00016 2.81018 D35 -0.99603 0.00000 0.00000 -0.00048 -0.00048 -0.99651 D36 3.04026 0.00000 0.00000 -0.00040 -0.00040 3.03987 D37 1.00185 0.00000 0.00000 -0.00040 -0.00040 1.00145 D38 -3.11020 0.00000 0.00000 -0.00046 -0.00046 -3.11066 D39 0.92610 0.00000 0.00000 -0.00038 -0.00038 0.92572 D40 -1.11232 0.00000 0.00000 -0.00038 -0.00038 -1.11270 D41 1.12746 0.00000 0.00000 -0.00040 -0.00040 1.12706 D42 -1.11943 0.00000 0.00000 -0.00032 -0.00032 -1.11975 D43 3.12534 0.00000 0.00000 -0.00032 -0.00032 3.12502 D44 2.72626 0.00000 0.00000 -0.00084 -0.00084 2.72542 D45 -1.55723 0.00000 0.00000 -0.00086 -0.00086 -1.55809 D46 0.55129 0.00000 0.00000 -0.00082 -0.00082 0.55047 D47 0.96217 0.00000 0.00000 -0.00065 -0.00065 0.96153 D48 2.96187 0.00000 0.00000 -0.00067 -0.00067 2.96120 D49 -1.21280 0.00000 0.00000 -0.00063 -0.00063 -1.21342 D50 -0.82977 0.00000 0.00000 -0.00063 -0.00063 -0.83039 D51 1.16993 0.00000 0.00000 -0.00065 -0.00065 1.16928 D52 -3.00474 0.00000 0.00000 -0.00061 -0.00061 -3.00534 D53 -0.64807 0.00000 0.00000 0.00050 0.00050 -0.64757 D54 1.27973 0.00000 0.00000 0.00068 0.00068 1.28041 D55 -2.44584 0.00000 0.00000 0.00052 0.00052 -2.44533 D56 -0.00055 0.00000 0.00000 0.00055 0.00055 0.00000 D57 1.77256 0.00000 0.00000 0.00029 0.00029 1.77285 D58 -1.91833 0.00000 0.00000 0.00039 0.00039 -1.91794 D59 -1.77316 0.00000 0.00000 0.00031 0.00031 -1.77285 D60 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D61 2.59225 0.00000 0.00000 0.00015 0.00015 2.59239 D62 1.91747 0.00000 0.00000 0.00047 0.00047 1.91794 D63 -2.59260 0.00000 0.00000 0.00020 0.00020 -2.59240 D64 -0.00031 0.00000 0.00000 0.00031 0.00031 0.00000 D65 2.16106 0.00000 0.00000 -0.00041 -0.00041 2.16065 D66 -2.47145 0.00000 0.00000 -0.00029 -0.00029 -2.47174 D67 0.18758 0.00000 0.00000 -0.00042 -0.00042 0.18717 D68 0.34252 0.00000 0.00000 -0.00103 -0.00103 0.34149 D69 0.64709 0.00000 0.00000 0.00048 0.00048 0.64757 D70 -1.28108 0.00000 0.00000 0.00068 0.00068 -1.28041 D71 2.44476 0.00000 0.00000 0.00057 0.00057 2.44533 D72 -2.16058 0.00000 0.00000 -0.00008 -0.00008 -2.16065 D73 -0.18712 0.00000 0.00000 -0.00005 -0.00005 -0.18717 D74 2.47171 0.00000 0.00000 0.00003 0.00003 2.47174 D75 -0.34049 0.00000 0.00000 -0.00101 -0.00101 -0.34150 D76 -0.62040 0.00000 0.00000 0.00060 0.00060 -0.61980 D77 -2.65013 0.00000 0.00000 0.00057 0.00057 -2.64956 D78 1.57314 0.00000 0.00000 0.00057 0.00057 1.57371 D79 -0.00107 0.00000 0.00000 0.00108 0.00108 0.00000 D80 2.16619 0.00000 0.00000 0.00113 0.00113 2.16732 D81 -2.09847 0.00000 0.00000 0.00116 0.00116 -2.09731 D82 -2.16844 0.00000 0.00000 0.00113 0.00113 -2.16731 D83 -0.00118 0.00000 0.00000 0.00119 0.00119 0.00000 D84 2.01735 0.00000 0.00000 0.00121 0.00121 2.01855 D85 2.09617 0.00000 0.00000 0.00116 0.00116 2.09732 D86 -2.01976 0.00000 0.00000 0.00121 0.00121 -2.01855 D87 -0.00123 0.00000 0.00000 0.00124 0.00124 0.00000 D88 0.61918 0.00000 0.00000 0.00061 0.00061 0.61980 D89 -1.57429 0.00000 0.00000 0.00058 0.00058 -1.57371 D90 2.64898 0.00000 0.00000 0.00058 0.00058 2.64956 D91 -0.30182 0.00000 0.00000 0.00039 0.00039 -0.30144 D92 1.78284 0.00000 0.00000 0.00041 0.00041 1.78325 D93 -2.37646 0.00000 0.00000 0.00043 0.00043 -2.37604 D94 0.30165 0.00000 0.00000 -0.00021 -0.00021 0.30144 D95 -1.78303 0.00000 0.00000 -0.00022 -0.00022 -1.78325 D96 2.37619 0.00000 0.00000 -0.00015 -0.00015 2.37604 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002074 0.001800 NO RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-1.314546D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813633 -0.706157 1.466505 2 6 0 1.102905 -1.366427 0.286495 3 6 0 1.102734 1.366358 0.287392 4 6 0 0.813545 0.705277 1.466968 5 1 0 0.370360 -1.246083 2.299408 6 1 0 0.370204 1.244601 2.300225 7 6 0 -0.755743 -0.691469 -0.890196 8 1 0 -0.450491 -1.345713 -1.695317 9 6 0 -0.755834 0.691931 -0.889742 10 1 0 -0.450666 1.346745 -1.694432 11 1 0 0.963823 2.445310 0.239151 12 1 0 0.964131 -2.445365 0.237545 13 6 0 2.082696 0.779184 -0.707096 14 1 0 1.882774 1.172438 -1.712925 15 1 0 3.087711 1.140210 -0.448640 16 6 0 2.082795 -0.778477 -0.707605 17 1 0 1.882929 -1.171098 -1.713691 18 1 0 3.087855 -1.139543 -0.449380 19 8 0 -1.797096 -1.144149 -0.083523 20 8 0 -1.797245 1.143946 -0.082770 21 6 0 -2.587474 -0.000248 0.207468 22 1 0 -3.494632 -0.000100 -0.422648 23 1 0 -2.855744 -0.000614 1.267622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382772 0.000000 3 C 2.401917 2.732785 0.000000 4 C 1.411434 2.401916 1.382772 0.000000 5 H 1.087078 2.145442 3.377784 2.167297 0.000000 6 H 2.167297 3.377784 2.145442 1.087078 2.490684 7 C 2.831466 2.301031 3.012524 3.157497 3.427722 8 H 3.464702 2.518143 3.701212 3.975474 4.079405 9 C 3.157496 3.012521 2.301037 2.831468 3.898063 10 H 3.975473 3.701209 2.518146 3.464702 4.831935 11 H 3.385366 3.814567 1.088927 2.134909 4.268869 12 H 2.134909 1.088927 3.814568 3.385366 2.458072 13 C 2.922550 2.559465 1.514630 2.518484 4.009098 14 H 3.844601 3.324411 2.155768 3.387213 4.922952 15 H 3.499755 3.280717 2.129089 3.005088 4.542043 16 C 2.518483 1.514630 2.559464 2.922548 3.491878 17 H 3.387213 2.155768 3.324413 3.844602 4.289342 18 H 3.005083 2.129088 3.280713 3.499748 3.866777 19 O 3.067627 2.931949 3.853471 3.555256 3.222827 20 O 3.555252 3.853465 2.931955 3.067628 4.010676 21 C 3.694728 3.935935 3.935941 3.694731 3.831070 22 H 4.756949 4.848409 4.848416 4.756952 4.888785 23 H 3.741881 4.301041 4.301047 3.741885 3.608811 6 7 8 9 10 6 H 0.000000 7 C 3.898065 0.000000 8 H 4.831937 1.081403 0.000000 9 C 3.427725 1.383400 2.212279 0.000000 10 H 4.079405 2.212280 2.692458 1.081403 0.000000 11 H 2.458071 3.751228 4.484897 2.702953 2.635596 12 H 4.268869 2.702946 2.635592 3.751224 4.484895 13 C 3.491879 3.202043 3.450913 2.845738 2.777567 14 H 4.289341 3.333587 3.433004 2.805489 2.340014 15 H 3.866781 4.280439 4.500321 3.894658 3.756962 16 C 4.009096 2.845735 2.777566 3.202045 3.450916 17 H 4.922953 2.805491 2.340016 3.333593 3.433012 18 H 4.542036 3.894655 3.756961 4.280440 4.500324 19 O 4.010682 1.392860 2.109942 2.259515 3.257676 20 O 3.222830 2.259515 3.257676 1.392859 2.109942 21 C 3.831076 2.244525 3.161892 2.244524 3.161892 22 H 4.888791 2.863233 3.563307 2.863232 3.563307 23 H 3.608819 3.089249 4.046423 3.089249 4.046423 11 12 13 14 15 11 H 0.000000 12 H 4.890676 0.000000 13 C 2.218836 3.541363 0.000000 14 H 2.505050 4.211500 1.098321 0.000000 15 H 2.585970 4.223362 1.098724 1.746805 0.000000 16 C 3.541363 2.218836 1.557661 2.203802 2.181348 17 H 4.211503 2.505049 2.203802 2.343536 2.897240 18 H 4.223359 2.585970 2.181348 2.897244 2.279753 19 O 4.539935 3.069303 4.375025 4.643595 5.404900 20 O 3.069312 4.539928 3.946742 4.025016 4.898639 21 C 4.312015 4.312006 4.822284 5.004620 5.825705 22 H 5.127946 5.127937 5.638686 5.652977 6.680435 23 H 4.650741 4.650732 5.375479 5.719551 6.290603 16 17 18 19 20 16 C 0.000000 17 H 1.098321 0.000000 18 H 1.098724 1.746805 0.000000 19 O 3.946740 4.025017 4.898635 0.000000 20 O 4.375024 4.643599 5.404898 2.288095 0.000000 21 C 4.822283 5.004622 5.825702 1.420521 1.420521 22 H 5.638685 5.652981 6.680433 2.074965 2.074965 23 H 5.375478 5.719552 6.290598 2.062522 2.062522 21 22 23 21 C 0.000000 22 H 1.104528 0.000000 23 H 1.093570 1.806984 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813620 0.705715 1.466754 2 6 0 -1.102831 1.366392 0.286957 3 6 0 -1.102839 -1.366393 0.286954 4 6 0 -0.813624 -0.705720 1.466752 5 1 0 -0.370323 1.245337 2.299841 6 1 0 -0.370331 -1.245347 2.299837 7 6 0 0.755790 0.691701 -0.889929 8 1 0 0.450592 1.346230 -1.694839 9 6 0 0.755790 -0.691700 -0.889932 10 1 0 0.450591 -1.346228 -1.694841 11 1 0 -0.963997 -2.445338 0.238359 12 1 0 -0.963986 2.445337 0.238365 13 6 0 -2.082748 -0.778827 -0.707355 14 1 0 -1.882837 -1.171762 -1.713311 15 1 0 -3.087790 -1.139873 -0.449033 16 6 0 -2.082746 0.778834 -0.707350 17 1 0 -1.882839 1.171774 -1.713305 18 1 0 -3.087786 1.139880 -0.449021 19 8 0 1.797161 1.144047 -0.083091 20 8 0 1.797160 -1.144048 -0.083093 21 6 0 2.587460 -0.000001 0.207534 22 1 0 3.494627 -0.000001 -0.422569 23 1 0 2.855714 -0.000002 1.267691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534241 0.9990704 0.9274444 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1477597318 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Opt TS B3LYP 2nd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000137 0.000000 0.000033 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.490586540 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000882 0.000000082 -0.000000438 2 6 0.000000220 -0.000000026 -0.000000397 3 6 0.000000170 0.000000014 -0.000000516 4 6 0.000000841 0.000000046 -0.000000196 5 1 0.000001354 -0.000000019 -0.000000067 6 1 0.000001331 -0.000000025 -0.000000091 7 6 -0.000000540 0.000000017 0.000000539 8 1 -0.000000922 -0.000000020 0.000000369 9 6 -0.000000427 0.000000040 0.000000612 10 1 -0.000000920 0.000000023 0.000000402 11 1 0.000000179 0.000000000 -0.000000405 12 1 0.000000157 -0.000000007 -0.000000409 13 6 -0.000000393 -0.000000081 -0.000001036 14 1 -0.000000938 -0.000000013 -0.000000928 15 1 -0.000000218 -0.000000005 -0.000001596 16 6 -0.000000298 -0.000000008 -0.000001096 17 1 -0.000000927 0.000000024 -0.000000944 18 1 -0.000000223 0.000000012 -0.000001617 19 8 -0.000000037 -0.000000014 0.000001209 20 8 0.000000015 -0.000000021 0.000001100 21 6 0.000000144 0.000000002 0.000001630 22 1 -0.000000201 -0.000000004 0.000002120 23 1 0.000000753 -0.000000017 0.000001753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002120 RMS 0.000000704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000015 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02814 0.00047 0.00208 0.00262 0.00320 Eigenvalues --- 0.00509 0.00839 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03232 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04419 0.04942 0.05117 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08428 Eigenvalues --- 0.08962 0.09810 0.10320 0.11072 0.11541 Eigenvalues --- 0.11834 0.12364 0.13155 0.14699 0.17379 Eigenvalues --- 0.22025 0.23169 0.24435 0.26720 0.28152 Eigenvalues --- 0.29530 0.29696 0.31246 0.32495 0.32654 Eigenvalues --- 0.32770 0.33124 0.34548 0.35130 0.35372 Eigenvalues --- 0.35381 0.35551 0.35788 0.35961 0.40530 Eigenvalues --- 0.42060 0.42958 0.43982 Eigenvectors required to have negative eigenvalues: R8 R4 D61 D63 D66 1 0.54420 0.54411 0.16002 -0.15995 -0.14215 D74 D33 D3 D46 D20 1 0.14211 0.12529 -0.12525 -0.11900 0.11898 RFO step: Lambda0=2.723515857D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34832 0.00000 0.00000 0.00001 0.00001 4.34832 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 4.34833 0.00000 0.00000 -0.00001 -0.00001 4.34832 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R14 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R15 4.42199 0.00000 0.00000 0.00000 0.00000 4.42199 R16 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R17 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R18 4.42199 0.00000 0.00000 0.00000 0.00000 4.42199 R19 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R20 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R22 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R23 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R24 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R25 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R26 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R27 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A7 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A8 1.64394 0.00000 0.00000 0.00000 0.00000 1.64394 A9 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A10 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A11 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A12 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A13 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A14 1.64393 0.00000 0.00000 0.00000 0.00000 1.64394 A15 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A16 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A20 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A21 1.78483 0.00000 0.00000 0.00000 0.00000 1.78483 A22 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A23 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A24 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A25 1.81541 0.00000 0.00000 0.00000 0.00000 1.81541 A26 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A27 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A28 1.78483 0.00000 0.00000 0.00000 0.00000 1.78483 A29 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A30 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A31 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A32 1.81541 0.00000 0.00000 0.00000 0.00000 1.81541 A33 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A34 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A35 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A36 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A37 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A38 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A39 1.77312 0.00000 0.00000 0.00000 0.00000 1.77312 A40 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A41 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A42 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A43 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A44 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A45 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A46 1.77312 0.00000 0.00000 0.00000 0.00000 1.77312 A47 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A48 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A49 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A50 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A51 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A52 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A53 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A54 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 D1 -1.15235 0.00000 0.00000 0.00000 0.00000 -1.15234 D2 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D3 0.58096 0.00000 0.00000 0.00000 0.00000 0.58096 D4 1.73969 0.00000 0.00000 0.00000 0.00000 1.73970 D5 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09520 D6 -2.81018 0.00000 0.00000 0.00000 0.00000 -2.81018 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.89298 0.00000 0.00000 0.00000 0.00000 2.89298 D9 -2.89298 0.00000 0.00000 0.00000 0.00000 -2.89298 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.03987 0.00000 0.00000 0.00000 0.00000 -3.03987 D12 0.99651 0.00000 0.00000 0.00000 0.00000 0.99651 D13 -1.00145 0.00000 0.00000 0.00000 0.00000 -1.00145 D14 -0.92572 0.00000 0.00000 0.00000 0.00000 -0.92572 D15 3.11065 0.00000 0.00000 0.00000 0.00000 3.11066 D16 1.11270 0.00000 0.00000 0.00000 0.00000 1.11270 D17 1.11975 0.00000 0.00000 0.00000 0.00000 1.11975 D18 -1.12706 0.00000 0.00000 0.00000 0.00000 -1.12706 D19 -3.12502 0.00000 0.00000 0.00000 0.00000 -3.12502 D20 -0.55048 0.00000 0.00000 0.00000 0.00000 -0.55048 D21 -2.72543 0.00000 0.00000 0.00000 0.00000 -2.72542 D22 1.55808 0.00000 0.00000 0.00000 0.00000 1.55809 D23 1.21342 0.00000 0.00000 0.00000 0.00000 1.21342 D24 -0.96153 0.00000 0.00000 0.00000 0.00000 -0.96153 D25 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D26 3.00534 0.00000 0.00000 0.00000 0.00000 3.00534 D27 0.83039 0.00000 0.00000 0.00000 0.00000 0.83039 D28 -1.16928 0.00000 0.00000 0.00000 0.00000 -1.16928 D29 1.15234 0.00000 0.00000 0.00000 0.00000 1.15234 D30 -1.73970 0.00000 0.00000 0.00000 0.00000 -1.73970 D31 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D32 0.09520 0.00000 0.00000 0.00000 0.00000 0.09520 D33 -0.58096 0.00000 0.00000 0.00000 0.00000 -0.58096 D34 2.81018 0.00000 0.00000 0.00000 0.00000 2.81018 D35 -0.99651 0.00000 0.00000 0.00000 0.00000 -0.99651 D36 3.03987 0.00000 0.00000 0.00000 0.00000 3.03987 D37 1.00145 0.00000 0.00000 0.00000 0.00000 1.00145 D38 -3.11066 0.00000 0.00000 0.00000 0.00000 -3.11066 D39 0.92572 0.00000 0.00000 0.00000 0.00000 0.92572 D40 -1.11270 0.00000 0.00000 0.00000 0.00000 -1.11270 D41 1.12706 0.00000 0.00000 0.00000 0.00000 1.12706 D42 -1.11975 0.00000 0.00000 0.00000 0.00000 -1.11975 D43 3.12502 0.00000 0.00000 0.00000 0.00000 3.12502 D44 2.72542 0.00000 0.00000 0.00000 0.00000 2.72543 D45 -1.55809 0.00000 0.00000 0.00000 0.00000 -1.55809 D46 0.55047 0.00000 0.00000 0.00000 0.00000 0.55048 D47 0.96153 0.00000 0.00000 0.00000 0.00000 0.96153 D48 2.96120 0.00000 0.00000 0.00000 0.00000 2.96120 D49 -1.21342 0.00000 0.00000 0.00000 0.00000 -1.21342 D50 -0.83039 0.00000 0.00000 0.00000 0.00000 -0.83039 D51 1.16928 0.00000 0.00000 0.00000 0.00000 1.16928 D52 -3.00534 0.00000 0.00000 0.00000 0.00000 -3.00534 D53 -0.64757 0.00000 0.00000 0.00000 0.00000 -0.64757 D54 1.28041 0.00000 0.00000 0.00000 0.00000 1.28041 D55 -2.44533 0.00000 0.00000 0.00000 0.00000 -2.44533 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 1.77285 0.00000 0.00000 0.00000 0.00000 1.77285 D58 -1.91794 0.00000 0.00000 0.00000 0.00000 -1.91794 D59 -1.77285 0.00000 0.00000 0.00000 0.00000 -1.77285 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.59239 0.00000 0.00000 0.00000 0.00000 2.59239 D62 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 D63 -2.59240 0.00000 0.00000 0.00000 0.00000 -2.59239 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.16065 0.00000 0.00000 0.00000 0.00000 2.16065 D66 -2.47174 0.00000 0.00000 0.00000 0.00000 -2.47174 D67 0.18717 0.00000 0.00000 0.00000 0.00000 0.18717 D68 0.34149 0.00000 0.00000 0.00000 0.00000 0.34149 D69 0.64757 0.00000 0.00000 0.00000 0.00000 0.64757 D70 -1.28041 0.00000 0.00000 0.00000 0.00000 -1.28041 D71 2.44533 0.00000 0.00000 0.00000 0.00000 2.44533 D72 -2.16065 0.00000 0.00000 0.00000 0.00000 -2.16065 D73 -0.18717 0.00000 0.00000 0.00000 0.00000 -0.18717 D74 2.47174 0.00000 0.00000 0.00000 0.00000 2.47174 D75 -0.34150 0.00000 0.00000 0.00000 0.00000 -0.34149 D76 -0.61980 0.00000 0.00000 0.00000 0.00000 -0.61980 D77 -2.64956 0.00000 0.00000 0.00000 0.00000 -2.64956 D78 1.57371 0.00000 0.00000 0.00000 0.00000 1.57371 D79 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D80 2.16732 0.00000 0.00000 -0.00001 -0.00001 2.16732 D81 -2.09731 0.00000 0.00000 -0.00001 -0.00001 -2.09732 D82 -2.16731 0.00000 0.00000 -0.00001 -0.00001 -2.16732 D83 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D84 2.01855 0.00000 0.00000 -0.00001 -0.00001 2.01855 D85 2.09732 0.00000 0.00000 -0.00001 -0.00001 2.09732 D86 -2.01855 0.00000 0.00000 -0.00001 -0.00001 -2.01855 D87 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D88 0.61980 0.00000 0.00000 0.00000 0.00000 0.61980 D89 -1.57371 0.00000 0.00000 0.00000 0.00000 -1.57371 D90 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 D91 -0.30144 0.00000 0.00000 0.00000 0.00000 -0.30144 D92 1.78325 0.00000 0.00000 0.00000 0.00000 1.78325 D93 -2.37604 0.00000 0.00000 0.00000 0.00000 -2.37604 D94 0.30144 0.00000 0.00000 0.00000 0.00000 0.30144 D95 -1.78325 0.00000 0.00000 0.00000 0.00000 -1.78325 D96 2.37604 0.00000 0.00000 0.00000 0.00000 2.37604 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-5.788102D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.301 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.301 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(8,17) 2.34 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R17 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R18 R(10,14) 2.34 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R21 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R22 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R23 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R26 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5411 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.131 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7621 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3164 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0005 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6689 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4804 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.1906 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9486 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3163 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.0005 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.669 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4805 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.1905 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.9486 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5412 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7621 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1309 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5823 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0505 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.2634 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2474 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.4617 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9511 -DE/DX = 0.0 ! ! A25 A(7,8,17) 104.0152 -DE/DX = 0.0 ! ! A26 A(3,9,7) 107.0503 -DE/DX = 0.0 ! ! A27 A(3,9,10) 88.5821 -DE/DX = 0.0 ! ! A28 A(3,9,20) 102.2634 -DE/DX = 0.0 ! ! A29 A(7,9,10) 127.2475 -DE/DX = 0.0 ! ! A30 A(7,9,20) 108.9511 -DE/DX = 0.0 ! ! A31 A(10,9,20) 116.4618 -DE/DX = 0.0 ! ! A32 A(9,10,14) 104.0152 -DE/DX = 0.0 ! ! A33 A(3,13,14) 110.1648 -DE/DX = 0.0 ! ! A34 A(3,13,15) 108.0582 -DE/DX = 0.0 ! ! A35 A(3,13,16) 112.8254 -DE/DX = 0.0 ! ! A36 A(14,13,15) 105.3238 -DE/DX = 0.0 ! ! A37 A(14,13,16) 110.9628 -DE/DX = 0.0 ! ! A38 A(15,13,16) 109.1841 -DE/DX = 0.0 ! ! A39 A(10,14,13) 101.5923 -DE/DX = 0.0 ! ! A40 A(2,16,13) 112.8254 -DE/DX = 0.0 ! ! A41 A(2,16,17) 110.1648 -DE/DX = 0.0 ! ! A42 A(2,16,18) 108.0581 -DE/DX = 0.0 ! ! A43 A(13,16,17) 110.9628 -DE/DX = 0.0 ! ! A44 A(13,16,18) 109.1841 -DE/DX = 0.0 ! ! A45 A(17,16,18) 105.3238 -DE/DX = 0.0 ! ! A46 A(8,17,16) 101.5922 -DE/DX = 0.0 ! ! A47 A(7,19,21) 105.8375 -DE/DX = 0.0 ! ! A48 A(9,20,21) 105.8375 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.2923 -DE/DX = 0.0 ! ! A50 A(19,21,22) 109.8904 -DE/DX = 0.0 ! ! A51 A(19,21,23) 109.5611 -DE/DX = 0.0 ! ! A52 A(20,21,22) 109.8904 -DE/DX = 0.0 ! ! A53 A(20,21,23) 109.5611 -DE/DX = 0.0 ! ! A54 A(22,21,23) 110.5835 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0245 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1564 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.2867 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6772 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4547 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0116 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7558 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7558 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1716 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.0957 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3788 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0399 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2274 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7529 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.1569 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5758 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0504 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.5402 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1556 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.2717 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5239 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.0915 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6642 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.1932 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.5778 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.9949 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0244 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6774 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1563 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.4545 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2865 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.0117 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.0959 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.1714 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.3786 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2275 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0398 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.753 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5757 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.157 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0502 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1551 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.2721 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.5397 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.0914 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.6641 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.5241 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.578 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.9948 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.1934 -DE/DX = 0.0 ! ! D53 D(2,7,8,17) -37.1031 -DE/DX = 0.0 ! ! D54 D(9,7,8,17) 73.3623 -DE/DX = 0.0 ! ! D55 D(19,7,8,17) -140.1069 -DE/DX = 0.0 ! ! D56 D(2,7,9,3) 0.0001 -DE/DX = 0.0 ! ! D57 D(2,7,9,10) 101.5768 -DE/DX = 0.0 ! ! D58 D(2,7,9,20) -109.8898 -DE/DX = 0.0 ! ! D59 D(8,7,9,3) -101.5768 -DE/DX = 0.0 ! ! D60 D(8,7,9,10) -0.0002 -DE/DX = 0.0 ! ! D61 D(8,7,9,20) 148.5333 -DE/DX = 0.0 ! ! D62 D(19,7,9,3) 109.89 -DE/DX = 0.0 ! ! D63 D(19,7,9,10) -148.5333 -DE/DX = 0.0 ! ! D64 D(19,7,9,20) 0.0001 -DE/DX = 0.0 ! ! D65 D(2,7,19,21) 123.7963 -DE/DX = 0.0 ! ! D66 D(8,7,19,21) -141.6203 -DE/DX = 0.0 ! ! D67 D(9,7,19,21) 10.7238 -DE/DX = 0.0 ! ! D68 D(7,8,17,16) 19.5659 -DE/DX = 0.0 ! ! D69 D(3,9,10,14) 37.1032 -DE/DX = 0.0 ! ! D70 D(7,9,10,14) -73.3618 -DE/DX = 0.0 ! ! D71 D(20,9,10,14) 140.1071 -DE/DX = 0.0 ! ! D72 D(3,9,20,21) -123.7964 -DE/DX = 0.0 ! ! D73 D(7,9,20,21) -10.724 -DE/DX = 0.0 ! ! D74 D(10,9,20,21) 141.6203 -DE/DX = 0.0 ! ! D75 D(9,10,14,13) -19.5662 -DE/DX = 0.0 ! ! D76 D(3,13,14,10) -35.5117 -DE/DX = 0.0 ! ! D77 D(15,13,14,10) -151.8086 -DE/DX = 0.0 ! ! D78 D(16,13,14,10) 90.1669 -DE/DX = 0.0 ! ! D79 D(3,13,16,2) 0.0003 -DE/DX = 0.0 ! ! D80 D(3,13,16,17) 124.1784 -DE/DX = 0.0 ! ! D81 D(3,13,16,18) -120.1672 -DE/DX = 0.0 ! ! D82 D(14,13,16,2) -124.1779 -DE/DX = 0.0 ! ! D83 D(14,13,16,17) 0.0003 -DE/DX = 0.0 ! ! D84 D(14,13,16,18) 115.6547 -DE/DX = 0.0 ! ! D85 D(15,13,16,2) 120.1678 -DE/DX = 0.0 ! ! D86 D(15,13,16,17) -115.6541 -DE/DX = 0.0 ! ! D87 D(15,13,16,18) 0.0003 -DE/DX = 0.0 ! ! D88 D(2,16,17,8) 35.5118 -DE/DX = 0.0 ! ! D89 D(13,16,17,8) -90.1669 -DE/DX = 0.0 ! ! D90 D(18,16,17,8) 151.8087 -DE/DX = 0.0 ! ! D91 D(7,19,21,20) -17.2712 -DE/DX = 0.0 ! ! D92 D(7,19,21,22) 102.1726 -DE/DX = 0.0 ! ! D93 D(7,19,21,23) -136.1368 -DE/DX = 0.0 ! ! D94 D(9,20,21,19) 17.2713 -DE/DX = 0.0 ! ! D95 D(9,20,21,22) -102.1725 -DE/DX = 0.0 ! ! D96 D(9,20,21,23) 136.1369 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813633 -0.706157 1.466505 2 6 0 1.102905 -1.366427 0.286495 3 6 0 1.102734 1.366358 0.287392 4 6 0 0.813545 0.705277 1.466968 5 1 0 0.370360 -1.246083 2.299408 6 1 0 0.370204 1.244601 2.300225 7 6 0 -0.755743 -0.691469 -0.890196 8 1 0 -0.450491 -1.345713 -1.695317 9 6 0 -0.755834 0.691931 -0.889742 10 1 0 -0.450666 1.346745 -1.694432 11 1 0 0.963823 2.445310 0.239151 12 1 0 0.964131 -2.445365 0.237545 13 6 0 2.082696 0.779184 -0.707096 14 1 0 1.882774 1.172438 -1.712925 15 1 0 3.087711 1.140210 -0.448640 16 6 0 2.082795 -0.778477 -0.707605 17 1 0 1.882929 -1.171098 -1.713691 18 1 0 3.087855 -1.139543 -0.449380 19 8 0 -1.797096 -1.144149 -0.083523 20 8 0 -1.797245 1.143946 -0.082770 21 6 0 -2.587474 -0.000248 0.207468 22 1 0 -3.494632 -0.000100 -0.422648 23 1 0 -2.855744 -0.000614 1.267622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382772 0.000000 3 C 2.401917 2.732785 0.000000 4 C 1.411434 2.401916 1.382772 0.000000 5 H 1.087078 2.145442 3.377784 2.167297 0.000000 6 H 2.167297 3.377784 2.145442 1.087078 2.490684 7 C 2.831466 2.301031 3.012524 3.157497 3.427722 8 H 3.464702 2.518143 3.701212 3.975474 4.079405 9 C 3.157496 3.012521 2.301037 2.831468 3.898063 10 H 3.975473 3.701209 2.518146 3.464702 4.831935 11 H 3.385366 3.814567 1.088927 2.134909 4.268869 12 H 2.134909 1.088927 3.814568 3.385366 2.458072 13 C 2.922550 2.559465 1.514630 2.518484 4.009098 14 H 3.844601 3.324411 2.155768 3.387213 4.922952 15 H 3.499755 3.280717 2.129089 3.005088 4.542043 16 C 2.518483 1.514630 2.559464 2.922548 3.491878 17 H 3.387213 2.155768 3.324413 3.844602 4.289342 18 H 3.005083 2.129088 3.280713 3.499748 3.866777 19 O 3.067627 2.931949 3.853471 3.555256 3.222827 20 O 3.555252 3.853465 2.931955 3.067628 4.010676 21 C 3.694728 3.935935 3.935941 3.694731 3.831070 22 H 4.756949 4.848409 4.848416 4.756952 4.888785 23 H 3.741881 4.301041 4.301047 3.741885 3.608811 6 7 8 9 10 6 H 0.000000 7 C 3.898065 0.000000 8 H 4.831937 1.081403 0.000000 9 C 3.427725 1.383400 2.212279 0.000000 10 H 4.079405 2.212280 2.692458 1.081403 0.000000 11 H 2.458071 3.751228 4.484897 2.702953 2.635596 12 H 4.268869 2.702946 2.635592 3.751224 4.484895 13 C 3.491879 3.202043 3.450913 2.845738 2.777567 14 H 4.289341 3.333587 3.433004 2.805489 2.340014 15 H 3.866781 4.280439 4.500321 3.894658 3.756962 16 C 4.009096 2.845735 2.777566 3.202045 3.450916 17 H 4.922953 2.805491 2.340016 3.333593 3.433012 18 H 4.542036 3.894655 3.756961 4.280440 4.500324 19 O 4.010682 1.392860 2.109942 2.259515 3.257676 20 O 3.222830 2.259515 3.257676 1.392859 2.109942 21 C 3.831076 2.244525 3.161892 2.244524 3.161892 22 H 4.888791 2.863233 3.563307 2.863232 3.563307 23 H 3.608819 3.089249 4.046423 3.089249 4.046423 11 12 13 14 15 11 H 0.000000 12 H 4.890676 0.000000 13 C 2.218836 3.541363 0.000000 14 H 2.505050 4.211500 1.098321 0.000000 15 H 2.585970 4.223362 1.098724 1.746805 0.000000 16 C 3.541363 2.218836 1.557661 2.203802 2.181348 17 H 4.211503 2.505049 2.203802 2.343536 2.897240 18 H 4.223359 2.585970 2.181348 2.897244 2.279753 19 O 4.539935 3.069303 4.375025 4.643595 5.404900 20 O 3.069312 4.539928 3.946742 4.025016 4.898639 21 C 4.312015 4.312006 4.822284 5.004620 5.825705 22 H 5.127946 5.127937 5.638686 5.652977 6.680435 23 H 4.650741 4.650732 5.375479 5.719551 6.290603 16 17 18 19 20 16 C 0.000000 17 H 1.098321 0.000000 18 H 1.098724 1.746805 0.000000 19 O 3.946740 4.025017 4.898635 0.000000 20 O 4.375024 4.643599 5.404898 2.288095 0.000000 21 C 4.822283 5.004622 5.825702 1.420521 1.420521 22 H 5.638685 5.652981 6.680433 2.074965 2.074965 23 H 5.375478 5.719552 6.290598 2.062522 2.062522 21 22 23 21 C 0.000000 22 H 1.104528 0.000000 23 H 1.093570 1.806984 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813620 0.705715 1.466754 2 6 0 -1.102831 1.366392 0.286957 3 6 0 -1.102839 -1.366393 0.286954 4 6 0 -0.813624 -0.705720 1.466752 5 1 0 -0.370323 1.245337 2.299841 6 1 0 -0.370331 -1.245347 2.299837 7 6 0 0.755790 0.691701 -0.889929 8 1 0 0.450592 1.346230 -1.694839 9 6 0 0.755790 -0.691700 -0.889932 10 1 0 0.450591 -1.346228 -1.694841 11 1 0 -0.963997 -2.445338 0.238359 12 1 0 -0.963986 2.445337 0.238365 13 6 0 -2.082748 -0.778827 -0.707355 14 1 0 -1.882837 -1.171762 -1.713311 15 1 0 -3.087790 -1.139873 -0.449033 16 6 0 -2.082746 0.778834 -0.707350 17 1 0 -1.882839 1.171774 -1.713305 18 1 0 -3.087786 1.139880 -0.449021 19 8 0 1.797161 1.144047 -0.083091 20 8 0 1.797160 -1.144048 -0.083093 21 6 0 2.587460 -0.000001 0.207534 22 1 0 3.494627 -0.000001 -0.422569 23 1 0 2.855714 -0.000002 1.267691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534241 0.9990704 0.9274444 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12043 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67985 1.73243 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87089 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11356 2.18123 2.18372 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27823 2.27963 2.31629 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80346 2.88868 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01188 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37991 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00003 0.00001 -0.00001 -0.00016 0.00014 2 2S -0.00008 0.00002 -0.00003 -0.00021 0.00032 3 2PX -0.00005 0.00004 -0.00004 -0.00009 0.00005 4 2PY -0.00001 0.00001 0.00001 0.00005 0.00002 5 2PZ 0.00002 -0.00002 -0.00004 0.00014 -0.00014 6 3S 0.00096 -0.00011 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165 4XX -0.00047 0.00000 0.00000 0.00000 0.00074 166 4YY -0.01246 0.00000 0.00000 0.00000 -0.00009 167 4ZZ -0.00755 0.00000 0.00000 0.00000 0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00079 -0.00067 -0.00307 -0.00002 -0.00001 172 2S -0.01391 0.00714 0.03008 -0.00002 0.00015 173 2PX 0.00530 -0.00185 0.02629 0.00031 -0.00040 174 2PY 0.00750 0.01886 0.01948 0.00196 -0.00013 175 2PZ 0.00095 0.00035 0.00330 -0.00369 0.00004 176 3S -0.06101 0.00328 0.02318 -0.00068 0.00066 177 3PX -0.00428 -0.00003 0.01058 0.00206 -0.00054 178 3PY -0.00380 0.01216 -0.00008 0.00064 0.00009 179 3PZ -0.00150 0.00206 0.00148 0.01139 -0.00001 180 4XX -0.00103 -0.00174 0.00219 0.00082 0.00001 181 4YY 0.00608 0.00420 -0.00090 0.00017 -0.00014 182 4ZZ -0.00190 -0.00015 -0.00117 -0.00027 0.00002 183 4XY 0.00162 0.00001 0.00175 0.00038 0.00000 184 4XZ -0.00005 -0.00003 0.00027 0.00127 -0.00001 185 4YZ 0.00003 0.00046 0.00018 0.00210 -0.00002 186 22 H 1S -0.00132 -0.00548 -0.00051 -0.00094 0.00008 187 2S 0.00071 -0.02470 -0.00359 -0.00542 0.00050 188 23 H 1S -0.00220 0.00067 -0.00045 -0.00420 0.00001 189 2S -0.00660 0.00501 -0.00346 -0.01726 -0.00005 166 167 168 169 170 166 4YY 0.00293 167 4ZZ -0.00010 0.00115 168 4XY 0.00000 0.00000 0.00154 169 4XZ 0.00000 0.00000 0.00000 0.00055 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 171 21 C 1S -0.00016 0.00000 -0.00013 0.00000 -0.00001 172 2S 0.00282 -0.00022 0.00151 0.00003 0.00013 173 2PX 0.00333 -0.00025 0.00008 -0.00002 0.00010 174 2PY 0.00188 -0.00030 0.00119 -0.00003 -0.00003 175 2PZ 0.00040 0.00005 0.00022 0.00046 0.00064 176 3S 0.00293 -0.00014 0.00051 -0.00001 0.00005 177 3PX 0.00137 -0.00020 0.00003 0.00001 0.00004 178 3PY 0.00025 -0.00002 0.00008 -0.00003 0.00001 179 3PZ 0.00022 -0.00005 0.00007 0.00021 0.00047 180 4XX 0.00016 -0.00004 -0.00006 0.00000 0.00000 181 4YY -0.00006 -0.00004 0.00019 -0.00003 0.00002 182 4ZZ -0.00006 0.00004 -0.00002 -0.00001 0.00001 183 4XY 0.00028 -0.00007 0.00001 0.00001 0.00001 184 4XZ 0.00007 -0.00001 0.00000 -0.00001 0.00006 185 4YZ 0.00003 -0.00001 0.00005 0.00000 0.00011 186 22 H 1S 0.00000 -0.00001 0.00002 0.00001 0.00000 187 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 188 23 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 189 2S -0.00021 0.00068 0.00002 0.00016 -0.00006 171 172 173 174 175 171 21 C 1S 2.04988 172 2S -0.01438 0.34507 173 2PX 0.00000 0.00000 0.38992 174 2PY 0.00000 0.00000 0.00000 0.29478 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.46072 176 3S -0.02752 0.21127 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.07401 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04064 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.09175 180 4XX -0.00134 -0.00129 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00714 0.00000 0.00000 0.00000 182 4ZZ -0.00144 0.00069 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00180 0.03145 0.06349 0.00000 0.03566 187 2S -0.00075 0.01103 0.03863 0.00000 0.02491 188 23 H 1S -0.00195 0.03454 0.00450 0.00000 0.09811 189 2S -0.00120 0.01835 0.00137 0.00000 0.05859 176 177 178 179 180 176 3S 0.23163 177 3PX 0.00000 0.05548 178 3PY 0.00000 0.00000 0.02777 179 3PZ 0.00000 0.00000 0.00000 0.06559 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00243 181 4YY -0.00789 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00298 0.00000 0.00000 0.00000 -0.00021 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04236 0.02814 0.00000 0.01372 0.00400 187 2S 0.02201 0.01757 0.00000 0.00989 0.00634 188 23 H 1S 0.03952 0.00464 0.00000 0.04427 -0.00138 189 2S 0.02207 0.00351 0.00000 0.03579 -0.00403 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00054 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ 0.00000 0.00000 0.00000 0.00234 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 186 22 H 1S -0.00149 -0.00044 0.00000 0.00466 0.00000 187 2S -0.00354 -0.00223 0.00000 0.00131 0.00000 188 23 H 1S -0.00137 0.00799 0.00000 0.00138 0.00000 189 2S -0.00220 0.00715 0.00000 0.00041 0.00000 186 187 188 189 186 22 H 1S 0.22403 187 2S 0.12519 0.21156 188 23 H 1S -0.00071 -0.01252 0.22384 189 2S -0.01130 -0.04313 0.11188 0.15548 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60696 4 2PY 0.74878 5 2PZ 0.72128 6 3S 0.49775 7 3PX 0.40281 8 3PY 0.20002 9 3PZ 0.21533 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00312 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60226 19 2PY 0.72574 20 2PZ 0.69717 21 3S 0.58678 22 3PX 0.33970 23 3PY 0.24543 24 3PZ 0.24618 25 4XX -0.01606 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60226 34 2PY 0.72574 35 2PZ 0.69717 36 3S 0.58678 37 3PX 0.33970 38 3PY 0.24543 39 3PZ 0.24618 40 4XX -0.01606 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70788 48 2PX 0.60696 49 2PY 0.74878 50 2PZ 0.72128 51 3S 0.49775 52 3PX 0.40281 53 3PY 0.20002 54 3PZ 0.21533 55 4XX -0.01975 56 4YY 0.00166 57 4ZZ 0.00312 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01200 61 5 H 1S 0.53326 62 2S 0.34344 63 6 H 1S 0.53326 64 2S 0.34344 65 7 C 1S 1.99220 66 2S 0.70368 67 2PX 0.60644 68 2PY 0.75457 69 2PZ 0.64391 70 3S 0.48907 71 3PX 0.27373 72 3PY 0.17607 73 3PZ 0.24779 74 4XX -0.00674 75 4YY 0.00492 76 4ZZ -0.00147 77 4XY 0.01211 78 4XZ 0.01183 79 4YZ 0.01347 80 8 H 1S 0.52886 81 2S 0.31107 82 9 C 1S 1.99220 83 2S 0.70368 84 2PX 0.60644 85 2PY 0.75457 86 2PZ 0.64391 87 3S 0.48907 88 3PX 0.27373 89 3PY 0.17607 90 3PZ 0.24779 91 4XX -0.00674 92 4YY 0.00492 93 4ZZ -0.00147 94 4XY 0.01211 95 4XZ 0.01183 96 4YZ 0.01347 97 10 H 1S 0.52886 98 2S 0.31107 99 11 H 1S 0.53316 100 2S 0.34211 101 12 H 1S 0.53316 102 2S 0.34211 103 13 C 1S 1.99218 104 2S 0.68146 105 2PX 0.70886 106 2PY 0.68425 107 2PZ 0.71024 108 3S 0.58576 109 3PX 0.31162 110 3PY 0.27242 111 3PZ 0.30475 112 4XX 0.00442 113 4YY -0.00230 114 4ZZ 0.00462 115 4XY 0.00713 116 4XZ 0.00536 117 4YZ 0.00752 118 14 H 1S 0.53342 119 2S 0.33924 120 15 H 1S 0.52925 121 2S 0.32172 122 16 C 1S 1.99218 123 2S 0.68146 124 2PX 0.70886 125 2PY 0.68425 126 2PZ 0.71024 127 3S 0.58576 128 3PX 0.31162 129 3PY 0.27242 130 3PZ 0.30475 131 4XX 0.00442 132 4YY -0.00230 133 4ZZ 0.00462 134 4XY 0.00713 135 4XZ 0.00536 136 4YZ 0.00752 137 17 H 1S 0.53342 138 2S 0.33924 139 18 H 1S 0.52925 140 2S 0.32172 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90462 144 2PY 0.96624 145 2PZ 1.04402 146 3S 1.01131 147 3PX 0.48633 148 3PY 0.56109 149 3PZ 0.60066 150 4XX 0.00299 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 O 1S 1.99235 157 2S 0.89849 158 2PX 0.90462 159 2PY 0.96624 160 2PZ 1.04402 161 3S 1.01131 162 3PX 0.48633 163 3PY 0.56109 164 3PZ 0.60066 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67632 174 2PY 0.53364 175 2PZ 0.77482 176 3S 0.44897 177 3PX 0.18880 178 3PY 0.10122 179 3PZ 0.28845 180 4XX 0.00762 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01633 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33334 188 23 H 1S 0.54105 189 2S 0.30638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863741 0.567559 -0.040452 0.513840 0.366954 -0.050070 2 C 0.567559 4.996747 -0.023076 -0.040452 -0.049076 0.005863 3 C -0.040452 -0.023076 4.996745 0.567560 0.005863 -0.049076 4 C 0.513840 -0.040452 0.567560 4.863739 -0.050070 0.366954 5 H 0.366954 -0.049076 0.005863 -0.050070 0.612034 -0.007056 6 H -0.050070 0.005863 -0.049076 0.366954 -0.007056 0.612034 7 C -0.014278 0.108681 -0.005098 -0.027138 0.000046 0.000247 8 H -0.000241 -0.025385 0.001566 0.001155 -0.000105 0.000012 9 C -0.027139 -0.005099 0.108681 -0.014278 0.000247 0.000046 10 H 0.001155 0.001566 -0.025385 -0.000242 0.000012 -0.000105 11 H 0.007059 0.000197 0.361728 -0.038391 -0.000146 -0.007911 12 H -0.038391 0.361728 0.000197 0.007059 -0.007911 -0.000146 13 C -0.030117 -0.035091 0.371239 -0.024796 -0.000116 0.005622 14 H 0.000899 0.001629 -0.037709 0.003489 0.000016 -0.000185 15 H 0.001827 0.002205 -0.034290 -0.005806 -0.000002 -0.000064 16 C -0.024796 0.371239 -0.035091 -0.030117 0.005622 -0.000116 17 H 0.003489 -0.037709 0.001629 0.000899 -0.000185 0.000016 18 H -0.005806 -0.034290 0.002205 0.001827 -0.000064 -0.000002 19 O 0.001624 -0.020446 -0.000063 0.002495 0.000455 -0.000013 20 O 0.002495 -0.000063 -0.020445 0.001624 -0.000013 0.000455 21 C 0.002094 0.001062 0.001062 0.002094 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000027 0.000223 0.000223 -0.000027 0.000088 0.000088 7 8 9 10 11 12 1 C -0.014278 -0.000241 -0.027139 0.001155 0.007059 -0.038391 2 C 0.108681 -0.025385 -0.005099 0.001566 0.000197 0.361728 3 C -0.005098 0.001566 0.108681 -0.025385 0.361728 0.000197 4 C -0.027138 0.001155 -0.014278 -0.000242 -0.038391 0.007059 5 H 0.000046 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000046 -0.000105 -0.007911 -0.000146 7 C 4.925827 0.363412 0.511383 -0.045551 0.000944 -0.008925 8 H 0.363412 0.566951 -0.045551 -0.000242 -0.000045 0.000007 9 C 0.511383 -0.045551 4.925826 0.363412 -0.008925 0.000944 10 H -0.045551 -0.000242 0.363412 0.566950 0.000007 -0.000045 11 H 0.000944 -0.000045 -0.008925 0.000007 0.610156 -0.000003 12 H -0.008925 0.000007 0.000944 -0.000045 -0.000003 0.610156 13 C -0.008677 0.000177 -0.016331 -0.002066 -0.053191 0.005215 14 H 0.000464 -0.000511 -0.005288 0.007912 -0.001211 -0.000165 15 H 0.000388 0.000014 0.002106 -0.000275 -0.000542 -0.000109 16 C -0.016331 -0.002066 -0.008677 0.000177 0.005215 -0.053191 17 H -0.005288 0.007912 0.000464 -0.000511 -0.000165 -0.001211 18 H 0.002106 -0.000275 0.000388 0.000014 -0.000109 -0.000542 19 O 0.232650 -0.034866 -0.040897 0.002095 -0.000014 0.000694 20 O -0.040897 0.002095 0.232651 -0.034866 0.000694 -0.000014 21 C -0.062514 0.005511 -0.062514 0.005511 -0.000074 -0.000074 22 H 0.005053 0.000721 0.005053 0.000721 0.000000 0.000000 23 H 0.005086 -0.000316 0.005086 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030117 0.000899 0.001827 -0.024796 0.003489 -0.005806 2 C -0.035091 0.001629 0.002205 0.371239 -0.037709 -0.034290 3 C 0.371239 -0.037709 -0.034290 -0.035091 0.001629 0.002205 4 C -0.024796 0.003489 -0.005806 -0.030117 0.000899 0.001827 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008677 0.000464 0.000388 -0.016331 -0.005288 0.002106 8 H 0.000177 -0.000511 0.000014 -0.002066 0.007912 -0.000275 9 C -0.016331 -0.005288 0.002106 -0.008677 0.000464 0.000388 10 H -0.002066 0.007912 -0.000275 0.000177 -0.000511 0.000014 11 H -0.053191 -0.001211 -0.000542 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053191 -0.001211 -0.000542 13 C 5.075081 0.356911 0.368641 0.329148 -0.028744 -0.035154 14 H 0.356911 0.625247 -0.043450 -0.028744 -0.011487 0.004711 15 H 0.368641 -0.043450 0.601474 -0.035154 0.004711 -0.010679 16 C 0.329148 -0.028744 -0.035154 5.075081 0.356911 0.368641 17 H -0.028744 -0.011487 0.004711 0.356911 0.625247 -0.043450 18 H -0.035154 0.004711 -0.010679 0.368641 -0.043450 0.601474 19 O 0.000172 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001624 0.002495 0.002094 0.000173 -0.000027 2 C -0.020446 -0.000063 0.001062 -0.000104 0.000223 3 C -0.000063 -0.020445 0.001062 -0.000104 0.000223 4 C 0.002495 0.001624 0.002094 0.000173 -0.000027 5 H 0.000455 -0.000013 0.000109 0.000002 0.000088 6 H -0.000013 0.000455 0.000109 0.000002 0.000088 7 C 0.232650 -0.040897 -0.062514 0.005053 0.005086 8 H -0.034866 0.002095 0.005511 0.000721 -0.000316 9 C -0.040897 0.232651 -0.062514 0.005053 0.005086 10 H 0.002095 -0.034866 0.005511 0.000721 -0.000316 11 H -0.000014 0.000694 -0.000074 0.000000 0.000003 12 H 0.000694 -0.000014 -0.000074 0.000000 0.000003 13 C 0.000172 0.000367 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000367 0.000172 0.000003 0.000003 -0.000003 17 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198870 -0.046016 0.265670 -0.050471 -0.034081 20 O -0.046016 8.198869 0.265670 -0.050471 -0.034081 21 C 0.265670 0.265670 4.653401 0.344924 0.370048 22 H -0.050471 -0.050471 0.344924 0.685954 -0.067646 23 H -0.034081 -0.034081 0.370048 -0.067646 0.603075 Mulliken charges: 1 1 C -0.101593 2 C -0.147908 3 C -0.147908 4 C -0.101593 5 H 0.123298 6 H 0.123298 7 C 0.078410 8 H 0.160069 9 C 0.078411 10 H 0.160069 11 H 0.124724 12 H 0.124724 13 C -0.278294 14 H 0.127345 15 H 0.149027 16 C -0.278294 17 H 0.127345 18 H 0.149027 19 O -0.478337 20 O -0.478337 21 C 0.207926 22 H 0.126014 23 H 0.152578 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021705 2 C -0.023184 3 C -0.023184 4 C 0.021705 7 C 0.238479 9 C 0.238480 13 C -0.001923 16 C -0.001922 19 O -0.478337 20 O -0.478337 21 C 0.486518 Electronic spatial extent (au): = 1485.1503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5575 YY= -66.3031 ZZ= -62.1438 XY= 0.0000 XZ= 2.8242 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= 0.0000 XZ= 2.8242 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7692 YYY= 0.0000 ZZZ= -0.9040 XYY= -4.0792 XXY= 0.0000 XXZ= 0.4501 XZZ= 11.0206 YZZ= 0.0000 YYZ= -2.8064 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8808 YYYY= -453.5189 ZZZZ= -374.8199 XXXY= -0.0001 XXXZ= 18.8574 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 10.3961 ZZZY= 0.0000 XXYY= -281.2182 XXZZ= -255.2239 YYZZ= -134.5004 XXYZ= 0.0000 YYXZ= 1.1865 ZZXY= 0.0000 N-N= 6.491477597318D+02 E-N=-2.463403286379D+03 KE= 4.958692902277D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026201 2 O -19.168145 29.026418 3 O -10.286020 15.888299 4 O -10.237379 15.880866 5 O -10.236771 15.892190 6 O -10.185784 15.881676 7 O -10.185614 15.887770 8 O -10.184998 15.891302 9 O -10.184983 15.885113 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102112 2.290468 13 O -1.006406 2.783781 14 O -0.830583 1.393775 15 O -0.761099 1.732923 16 O -0.735993 1.473514 17 O -0.729959 1.511907 18 O -0.641462 1.871425 19 O -0.607850 1.696603 20 O -0.606735 1.505286 21 O -0.585295 1.405904 22 O -0.528810 1.344193 23 O -0.500669 1.235647 24 O -0.494693 0.988537 25 O -0.470843 1.372461 26 O -0.453094 1.129712 27 O -0.451443 1.558046 28 O -0.439882 1.455840 29 O -0.408474 1.373781 30 O -0.397518 1.222881 31 O -0.388483 1.335190 32 O -0.379531 1.738073 33 O -0.362682 1.577295 34 O -0.351210 2.030373 35 O -0.345827 1.372141 36 O -0.328501 2.080124 37 O -0.322521 1.474670 38 O -0.317248 1.376125 39 O -0.274648 1.485707 40 O -0.196482 1.364459 41 O -0.190516 1.731263 42 V -0.004620 1.485932 43 V 0.015432 1.609500 44 V 0.081002 0.915248 45 V 0.109309 1.687709 46 V 0.112676 1.183766 47 V 0.119650 0.934082 48 V 0.130578 1.027787 49 V 0.133834 1.168538 50 V 0.145665 1.769717 51 V 0.154505 1.476264 52 V 0.169648 1.340511 53 V 0.171651 1.165970 54 V 0.175192 1.480694 55 V 0.180017 1.673970 56 V 0.197235 1.280014 57 V 0.202998 1.210213 58 V 0.212508 2.247442 59 V 0.242898 1.377322 60 V 0.243185 1.426398 61 V 0.247893 1.298381 62 V 0.305768 1.659867 63 V 0.317430 1.461581 64 V 0.328670 1.784395 65 V 0.375845 2.420547 66 V 0.435524 1.974860 67 V 0.470780 1.836070 68 V 0.482678 1.849505 69 V 0.487318 1.723753 70 V 0.505736 1.943597 71 V 0.530409 2.089092 72 V 0.534098 2.108779 73 V 0.546822 2.682769 74 V 0.570172 2.010600 75 V 0.573647 2.105148 76 V 0.582500 1.892899 77 V 0.582920 2.333192 78 V 0.605967 2.037509 79 V 0.626449 1.941505 80 V 0.646685 2.544748 81 V 0.651716 2.585749 82 V 0.680284 2.396478 83 V 0.691771 2.207453 84 V 0.725478 2.419981 85 V 0.738150 2.502926 86 V 0.747105 2.102213 87 V 0.763058 2.595420 88 V 0.804860 2.689971 89 V 0.813028 2.493355 90 V 0.824739 2.636234 91 V 0.835676 2.550320 92 V 0.847816 2.543839 93 V 0.849114 2.717498 94 V 0.859116 2.467532 95 V 0.866605 2.758926 96 V 0.882300 2.477143 97 V 0.888054 2.763389 98 V 0.891083 2.716573 99 V 0.897251 2.421030 100 V 0.904017 2.640411 101 V 0.919499 2.645897 102 V 0.950552 2.581710 103 V 0.962275 2.723179 104 V 0.973370 2.502659 105 V 0.985603 2.701801 106 V 1.011355 2.626857 107 V 1.053438 2.444080 108 V 1.076119 2.863417 109 V 1.120433 2.670325 110 V 1.129674 2.448765 111 V 1.140317 2.491334 112 V 1.148109 2.912329 113 V 1.199615 2.731649 114 V 1.202987 2.409996 115 V 1.251519 2.443008 116 V 1.289973 2.614700 117 V 1.314327 3.088208 118 V 1.329329 2.513772 119 V 1.399916 2.550917 120 V 1.415035 2.593790 121 V 1.441400 2.613819 122 V 1.462978 2.614752 123 V 1.486728 2.665686 124 V 1.533139 2.751279 125 V 1.563869 2.815550 126 V 1.584149 2.784679 127 V 1.629002 2.826461 128 V 1.644026 2.794675 129 V 1.679852 2.875083 130 V 1.732425 2.883882 131 V 1.746844 2.873350 132 V 1.759801 3.108724 133 V 1.792162 3.008150 134 V 1.857996 3.081152 135 V 1.870893 3.167637 136 V 1.893815 3.375206 137 V 1.898637 3.266026 138 V 1.944174 3.272837 139 V 1.961285 3.454028 140 V 1.963134 3.439940 141 V 1.988868 3.731241 142 V 2.013164 3.677569 143 V 2.015462 3.676388 144 V 2.023242 3.500488 145 V 2.059259 3.569057 146 V 2.077818 3.498403 147 V 2.098817 3.469748 148 V 2.113565 3.535466 149 V 2.181230 3.674441 150 V 2.183724 3.631553 151 V 2.237845 3.551369 152 V 2.261895 3.625858 153 V 2.278226 3.580939 154 V 2.279628 3.533980 155 V 2.316285 3.724501 156 V 2.318615 3.591504 157 V 2.372399 3.754121 158 V 2.414593 3.847201 159 V 2.448604 3.809398 160 V 2.459893 3.794914 161 V 2.464063 3.874412 162 V 2.482329 3.840161 163 V 2.510893 4.035287 164 V 2.550408 3.953409 165 V 2.590777 4.382845 166 V 2.633655 4.414813 167 V 2.648749 4.252936 168 V 2.674129 4.230541 169 V 2.691906 4.389540 170 V 2.701511 4.314825 171 V 2.754759 4.306827 172 V 2.767590 4.287605 173 V 2.803460 4.638542 174 V 2.888684 4.501862 175 V 2.896748 4.660083 176 V 2.943394 4.756896 177 V 3.132757 4.935423 178 V 3.137585 4.878526 179 V 4.011880 10.923885 180 V 4.124322 10.774096 181 V 4.127734 10.127352 182 V 4.223121 10.317900 183 V 4.288361 10.231836 184 V 4.360765 10.435641 185 V 4.379914 10.329780 186 V 4.448625 10.394577 187 V 4.509003 10.502704 188 V 4.603261 10.567487 189 V 4.870961 11.529689 Total kinetic energy from orbitals= 4.958692902277D+02 1|1| IMPERIAL COLLEGE-CHWS-138|FTS|RB3LYP|6-31G(d)|C9H12O2|BT1215|04-M ar-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity gfprint integral=grid=ultrafine pop=full||Title Card Required||0, 1|C,0.8136331261,-0.706157268,1.4665054215|C,1.1029046619,-1.366426727 7,0.2864949026|C,1.1027337276,1.3663579223,0.2873921005|C,0.8135446957 ,0.7052770461,1.4669680744|H,0.3703597143,-1.2460829513,2.2994078877|H ,0.3702044645,1.2446008327,2.300224933|C,-0.7557431187,-0.691468798,-0 .8901962061|H,-0.4504907754,-1.3457128864,-1.6953166731|C,-0.755834080 7,0.6919313714,-0.889742457|H,-0.4506658138,1.3467446242,-1.6944318467 |H,0.9638226973,2.4453103218,0.2391507402|H,0.9641308429,-2.4453649215 ,0.2375453037|C,2.0826955065,0.7791842304,-0.7070958206|H,1.8827741414 ,1.1724375602,-1.7129248277|H,3.0877105534,1.1402101651,-0.4486398718| C,2.0827953072,-0.7784767978,-0.7076045946|H,1.882928916,-1.1710984377 ,-1.7136912495|H,3.0878553477,-1.1395427579,-0.4493795976|O,-1.7970964 844,-1.1441490155,-0.083522661|O,-1.7972446081,1.1439458615,-0.0827701 178|C,-2.5874740992,-0.0002483873,0.207467865|H,-3.4946318268,-0.00009 98319,-0.4226479845|H,-2.8557438953,-0.0006141546,1.2676216794||Versio n=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=4.826e-009|RMSF=7.03 7e-007|Dipole=0.050247,0.000145,-0.4264815|Quadrupole=0.3301086,-1.711 1751,1.3810665,0.0008217,-2.0997695,-0.0011527|PG=C01 [X(C9H12O2)]||@ THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 11 minutes 47.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 04 20:16:28 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Opt TS B3LYP 2nd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8136331261,-0.706157268,1.4665054215 C,0,1.1029046619,-1.3664267277,0.2864949026 C,0,1.1027337276,1.3663579223,0.2873921005 C,0,0.8135446957,0.7052770461,1.4669680744 H,0,0.3703597143,-1.2460829513,2.2994078877 H,0,0.3702044645,1.2446008327,2.300224933 C,0,-0.7557431187,-0.691468798,-0.8901962061 H,0,-0.4504907754,-1.3457128864,-1.6953166731 C,0,-0.7558340807,0.6919313714,-0.889742457 H,0,-0.4506658138,1.3467446242,-1.6944318467 H,0,0.9638226973,2.4453103218,0.2391507402 H,0,0.9641308429,-2.4453649215,0.2375453037 C,0,2.0826955065,0.7791842304,-0.7070958206 H,0,1.8827741414,1.1724375602,-1.7129248277 H,0,3.0877105534,1.1402101651,-0.4486398718 C,0,2.0827953072,-0.7784767978,-0.7076045946 H,0,1.882928916,-1.1710984377,-1.7136912495 H,0,3.0878553477,-1.1395427579,-0.4493795976 O,0,-1.7970964844,-1.1441490155,-0.083522661 O,0,-1.7972446081,1.1439458615,-0.0827701178 C,0,-2.5874740992,-0.0002483873,0.207467865 H,0,-3.4946318268,-0.0000998319,-0.4226479845 H,0,-2.8557438953,-0.0006141546,1.2676216794 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.301 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.301 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3834 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(8,17) 2.34 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(9,20) 1.3929 calculate D2E/DX2 analytically ! ! R18 R(10,14) 2.34 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0983 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.5577 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.0983 calculate D2E/DX2 analytically ! ! R23 R(16,18) 1.0987 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5411 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.131 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7621 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.3164 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.0005 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.6689 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.4804 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.1906 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.9486 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.3163 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.0005 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.669 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.4805 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.1905 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.9486 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5412 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7621 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1309 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.5823 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.0505 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 102.2634 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.2474 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 116.4617 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.9511 calculate D2E/DX2 analytically ! ! A25 A(7,8,17) 104.0152 calculate D2E/DX2 analytically ! ! A26 A(3,9,7) 107.0503 calculate D2E/DX2 analytically ! ! A27 A(3,9,10) 88.5821 calculate D2E/DX2 analytically ! ! A28 A(3,9,20) 102.2634 calculate D2E/DX2 analytically ! ! A29 A(7,9,10) 127.2475 calculate D2E/DX2 analytically ! ! A30 A(7,9,20) 108.9511 calculate D2E/DX2 analytically ! ! A31 A(10,9,20) 116.4618 calculate D2E/DX2 analytically ! ! A32 A(9,10,14) 104.0152 calculate D2E/DX2 analytically ! ! A33 A(3,13,14) 110.1648 calculate D2E/DX2 analytically ! ! A34 A(3,13,15) 108.0582 calculate D2E/DX2 analytically ! ! A35 A(3,13,16) 112.8254 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 105.3238 calculate D2E/DX2 analytically ! ! A37 A(14,13,16) 110.9628 calculate D2E/DX2 analytically ! ! A38 A(15,13,16) 109.1841 calculate D2E/DX2 analytically ! ! A39 A(10,14,13) 101.5923 calculate D2E/DX2 analytically ! ! A40 A(2,16,13) 112.8254 calculate D2E/DX2 analytically ! ! A41 A(2,16,17) 110.1648 calculate D2E/DX2 analytically ! ! A42 A(2,16,18) 108.0581 calculate D2E/DX2 analytically ! ! A43 A(13,16,17) 110.9628 calculate D2E/DX2 analytically ! ! A44 A(13,16,18) 109.1841 calculate D2E/DX2 analytically ! ! A45 A(17,16,18) 105.3238 calculate D2E/DX2 analytically ! ! A46 A(8,17,16) 101.5922 calculate D2E/DX2 analytically ! ! A47 A(7,19,21) 105.8375 calculate D2E/DX2 analytically ! ! A48 A(9,20,21) 105.8375 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 107.2923 calculate D2E/DX2 analytically ! ! A50 A(19,21,22) 109.8904 calculate D2E/DX2 analytically ! ! A51 A(19,21,23) 109.5611 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 109.8904 calculate D2E/DX2 analytically ! ! A53 A(20,21,23) 109.5611 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 110.5835 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.0245 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.1564 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.2867 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 99.6772 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.4547 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -161.0116 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.7558 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.7558 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0001 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.1716 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.0957 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.3788 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.0399 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2274 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 63.7529 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 64.1569 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.5758 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.0504 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -31.5402 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -156.1556 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 89.2717 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 69.5239 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.0915 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.6642 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.1932 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.5778 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.9949 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.0244 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -99.6774 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.1563 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.4545 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -33.2865 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 161.0117 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.0959 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.1714 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.3786 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2275 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.0398 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -63.753 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.5757 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -64.157 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.0502 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 156.1551 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -89.2721 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 31.5397 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.0914 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.6641 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -69.5241 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.578 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.9948 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.1934 calculate D2E/DX2 analytically ! ! D53 D(2,7,8,17) -37.1031 calculate D2E/DX2 analytically ! ! D54 D(9,7,8,17) 73.3623 calculate D2E/DX2 analytically ! ! D55 D(19,7,8,17) -140.1069 calculate D2E/DX2 analytically ! ! D56 D(2,7,9,3) 0.0001 calculate D2E/DX2 analytically ! ! D57 D(2,7,9,10) 101.5768 calculate D2E/DX2 analytically ! ! D58 D(2,7,9,20) -109.8898 calculate D2E/DX2 analytically ! ! D59 D(8,7,9,3) -101.5768 calculate D2E/DX2 analytically ! ! D60 D(8,7,9,10) -0.0002 calculate D2E/DX2 analytically ! ! D61 D(8,7,9,20) 148.5333 calculate D2E/DX2 analytically ! ! D62 D(19,7,9,3) 109.89 calculate D2E/DX2 analytically ! ! D63 D(19,7,9,10) -148.5333 calculate D2E/DX2 analytically ! ! D64 D(19,7,9,20) 0.0001 calculate D2E/DX2 analytically ! ! D65 D(2,7,19,21) 123.7963 calculate D2E/DX2 analytically ! ! D66 D(8,7,19,21) -141.6203 calculate D2E/DX2 analytically ! ! D67 D(9,7,19,21) 10.7238 calculate D2E/DX2 analytically ! ! D68 D(7,8,17,16) 19.5659 calculate D2E/DX2 analytically ! ! D69 D(3,9,10,14) 37.1032 calculate D2E/DX2 analytically ! ! D70 D(7,9,10,14) -73.3618 calculate D2E/DX2 analytically ! ! D71 D(20,9,10,14) 140.1071 calculate D2E/DX2 analytically ! ! D72 D(3,9,20,21) -123.7964 calculate D2E/DX2 analytically ! ! D73 D(7,9,20,21) -10.724 calculate D2E/DX2 analytically ! ! D74 D(10,9,20,21) 141.6203 calculate D2E/DX2 analytically ! ! D75 D(9,10,14,13) -19.5662 calculate D2E/DX2 analytically ! ! D76 D(3,13,14,10) -35.5117 calculate D2E/DX2 analytically ! ! D77 D(15,13,14,10) -151.8086 calculate D2E/DX2 analytically ! ! D78 D(16,13,14,10) 90.1669 calculate D2E/DX2 analytically ! ! D79 D(3,13,16,2) 0.0003 calculate D2E/DX2 analytically ! ! D80 D(3,13,16,17) 124.1784 calculate D2E/DX2 analytically ! ! D81 D(3,13,16,18) -120.1672 calculate D2E/DX2 analytically ! ! D82 D(14,13,16,2) -124.1779 calculate D2E/DX2 analytically ! ! D83 D(14,13,16,17) 0.0003 calculate D2E/DX2 analytically ! ! D84 D(14,13,16,18) 115.6547 calculate D2E/DX2 analytically ! ! D85 D(15,13,16,2) 120.1678 calculate D2E/DX2 analytically ! ! D86 D(15,13,16,17) -115.6541 calculate D2E/DX2 analytically ! ! D87 D(15,13,16,18) 0.0003 calculate D2E/DX2 analytically ! ! D88 D(2,16,17,8) 35.5118 calculate D2E/DX2 analytically ! ! D89 D(13,16,17,8) -90.1669 calculate D2E/DX2 analytically ! ! D90 D(18,16,17,8) 151.8087 calculate D2E/DX2 analytically ! ! D91 D(7,19,21,20) -17.2712 calculate D2E/DX2 analytically ! ! D92 D(7,19,21,22) 102.1726 calculate D2E/DX2 analytically ! ! D93 D(7,19,21,23) -136.1368 calculate D2E/DX2 analytically ! ! D94 D(9,20,21,19) 17.2713 calculate D2E/DX2 analytically ! ! D95 D(9,20,21,22) -102.1725 calculate D2E/DX2 analytically ! ! D96 D(9,20,21,23) 136.1369 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 0.813633 -0.706157 1.466505 2 6 0 1.102905 -1.366427 0.286495 3 6 0 1.102734 1.366358 0.287392 4 6 0 0.813545 0.705277 1.466968 5 1 0 0.370360 -1.246083 2.299408 6 1 0 0.370204 1.244601 2.300225 7 6 0 -0.755743 -0.691469 -0.890196 8 1 0 -0.450491 -1.345713 -1.695317 9 6 0 -0.755834 0.691931 -0.889742 10 1 0 -0.450666 1.346745 -1.694432 11 1 0 0.963823 2.445310 0.239151 12 1 0 0.964131 -2.445365 0.237545 13 6 0 2.082696 0.779184 -0.707096 14 1 0 1.882774 1.172438 -1.712925 15 1 0 3.087711 1.140210 -0.448640 16 6 0 2.082795 -0.778477 -0.707605 17 1 0 1.882929 -1.171098 -1.713691 18 1 0 3.087855 -1.139543 -0.449380 19 8 0 -1.797096 -1.144149 -0.083523 20 8 0 -1.797245 1.143946 -0.082770 21 6 0 -2.587474 -0.000248 0.207468 22 1 0 -3.494632 -0.000100 -0.422648 23 1 0 -2.855744 -0.000614 1.267622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382772 0.000000 3 C 2.401917 2.732785 0.000000 4 C 1.411434 2.401916 1.382772 0.000000 5 H 1.087078 2.145442 3.377784 2.167297 0.000000 6 H 2.167297 3.377784 2.145442 1.087078 2.490684 7 C 2.831466 2.301031 3.012524 3.157497 3.427722 8 H 3.464702 2.518143 3.701212 3.975474 4.079405 9 C 3.157496 3.012521 2.301037 2.831468 3.898063 10 H 3.975473 3.701209 2.518146 3.464702 4.831935 11 H 3.385366 3.814567 1.088927 2.134909 4.268869 12 H 2.134909 1.088927 3.814568 3.385366 2.458072 13 C 2.922550 2.559465 1.514630 2.518484 4.009098 14 H 3.844601 3.324411 2.155768 3.387213 4.922952 15 H 3.499755 3.280717 2.129089 3.005088 4.542043 16 C 2.518483 1.514630 2.559464 2.922548 3.491878 17 H 3.387213 2.155768 3.324413 3.844602 4.289342 18 H 3.005083 2.129088 3.280713 3.499748 3.866777 19 O 3.067627 2.931949 3.853471 3.555256 3.222827 20 O 3.555252 3.853465 2.931955 3.067628 4.010676 21 C 3.694728 3.935935 3.935941 3.694731 3.831070 22 H 4.756949 4.848409 4.848416 4.756952 4.888785 23 H 3.741881 4.301041 4.301047 3.741885 3.608811 6 7 8 9 10 6 H 0.000000 7 C 3.898065 0.000000 8 H 4.831937 1.081403 0.000000 9 C 3.427725 1.383400 2.212279 0.000000 10 H 4.079405 2.212280 2.692458 1.081403 0.000000 11 H 2.458071 3.751228 4.484897 2.702953 2.635596 12 H 4.268869 2.702946 2.635592 3.751224 4.484895 13 C 3.491879 3.202043 3.450913 2.845738 2.777567 14 H 4.289341 3.333587 3.433004 2.805489 2.340014 15 H 3.866781 4.280439 4.500321 3.894658 3.756962 16 C 4.009096 2.845735 2.777566 3.202045 3.450916 17 H 4.922953 2.805491 2.340016 3.333593 3.433012 18 H 4.542036 3.894655 3.756961 4.280440 4.500324 19 O 4.010682 1.392860 2.109942 2.259515 3.257676 20 O 3.222830 2.259515 3.257676 1.392859 2.109942 21 C 3.831076 2.244525 3.161892 2.244524 3.161892 22 H 4.888791 2.863233 3.563307 2.863232 3.563307 23 H 3.608819 3.089249 4.046423 3.089249 4.046423 11 12 13 14 15 11 H 0.000000 12 H 4.890676 0.000000 13 C 2.218836 3.541363 0.000000 14 H 2.505050 4.211500 1.098321 0.000000 15 H 2.585970 4.223362 1.098724 1.746805 0.000000 16 C 3.541363 2.218836 1.557661 2.203802 2.181348 17 H 4.211503 2.505049 2.203802 2.343536 2.897240 18 H 4.223359 2.585970 2.181348 2.897244 2.279753 19 O 4.539935 3.069303 4.375025 4.643595 5.404900 20 O 3.069312 4.539928 3.946742 4.025016 4.898639 21 C 4.312015 4.312006 4.822284 5.004620 5.825705 22 H 5.127946 5.127937 5.638686 5.652977 6.680435 23 H 4.650741 4.650732 5.375479 5.719551 6.290603 16 17 18 19 20 16 C 0.000000 17 H 1.098321 0.000000 18 H 1.098724 1.746805 0.000000 19 O 3.946740 4.025017 4.898635 0.000000 20 O 4.375024 4.643599 5.404898 2.288095 0.000000 21 C 4.822283 5.004622 5.825702 1.420521 1.420521 22 H 5.638685 5.652981 6.680433 2.074965 2.074965 23 H 5.375478 5.719552 6.290598 2.062522 2.062522 21 22 23 21 C 0.000000 22 H 1.104528 0.000000 23 H 1.093570 1.806984 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813620 0.705715 1.466754 2 6 0 -1.102831 1.366392 0.286957 3 6 0 -1.102839 -1.366393 0.286954 4 6 0 -0.813624 -0.705720 1.466752 5 1 0 -0.370323 1.245337 2.299841 6 1 0 -0.370331 -1.245347 2.299837 7 6 0 0.755790 0.691701 -0.889929 8 1 0 0.450592 1.346230 -1.694839 9 6 0 0.755790 -0.691700 -0.889932 10 1 0 0.450591 -1.346228 -1.694841 11 1 0 -0.963997 -2.445338 0.238359 12 1 0 -0.963986 2.445337 0.238365 13 6 0 -2.082748 -0.778827 -0.707355 14 1 0 -1.882837 -1.171762 -1.713311 15 1 0 -3.087790 -1.139873 -0.449033 16 6 0 -2.082746 0.778834 -0.707350 17 1 0 -1.882839 1.171774 -1.713305 18 1 0 -3.087786 1.139880 -0.449021 19 8 0 1.797161 1.144047 -0.083091 20 8 0 1.797160 -1.144048 -0.083093 21 6 0 2.587460 -0.000001 0.207534 22 1 0 3.494627 -0.000001 -0.422569 23 1 0 2.855714 -0.000002 1.267691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534241 0.9990704 0.9274444 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537518722414 1.333607706056 2.771763603272 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.537518722414 1.333607706056 2.771763603272 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.537518722414 1.333607706056 2.771763603272 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537518722414 1.333607706056 2.771763603272 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.084048665784 2.582106742768 0.542270282311 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.084048665784 2.582106742768 0.542270282311 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.084048665784 2.582106742768 0.542270282311 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.084048665784 2.582106742768 0.542270282311 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.084062976720 -2.582108114371 0.542263677505 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.084062976720 -2.582108114371 0.542263677505 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.084062976720 -2.582108114371 0.542263677505 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.084062976720 -2.582108114371 0.542263677505 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.537525838156 -1.333616750542 2.771758805435 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.537525838156 -1.333616750542 2.771758805435 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.537525838156 -1.333616750542 2.771758805435 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.537525838156 -1.333616750542 2.771758805435 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.699809699286 2.353345847804 4.346069563096 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.699809699286 2.353345847804 4.346069563096 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.699823765150 -2.353364650008 4.346062279664 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.699823765150 -2.353364650008 4.346062279664 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.428235747836 1.307124627847 -1.681722743139 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.428235747836 1.307124627847 -1.681722743139 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.428235747836 1.307124627847 -1.681722743139 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.428235747836 1.307124627847 -1.681722743139 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.851495373390 2.544005842944 -3.202780767354 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.851495373390 2.544005842944 -3.202780767354 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.428236876584 -1.307122970915 -1.681726906107 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.428236876584 -1.307122970915 -1.681726906107 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.428236876584 -1.307122970915 -1.681726906107 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.428236876584 -1.307122970915 -1.681726906107 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.851493795931 -2.544001762002 -3.202785633862 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.851493795931 -2.544001762002 -3.202785633862 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.821691017099 -4.621019645387 0.450432541177 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.821691017099 -4.621019645387 0.450432541177 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.821669631806 4.621017685464 0.450444770215 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.821669631806 4.621017685464 0.450444770215 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.935822457336 -1.471770344284 -1.336707305894 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -3.935822457336 -1.471770344284 -1.336707305894 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -3.935822457336 -1.471770344284 -1.336707305894 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.935822457336 -1.471770344284 -1.336707305894 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -3.558046632484 -2.214309612907 -3.237687988533 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -3.558046632484 -2.214309612907 -3.237687988533 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.835077339411 -2.154047366220 -0.848548903735 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.835077339411 -2.154047366220 -0.848548903735 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.935818778510 1.471782570015 -1.336698589748 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.935818778510 1.471782570015 -1.336698589748 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.935818778510 1.471782570015 -1.336698589748 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.935818778510 1.471782570015 -1.336698589748 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.558049832372 2.214331852116 -3.237676689067 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.558049832372 2.214331852116 -3.237676689067 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.835069552660 2.154061544201 -0.848526881952 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.835069552660 2.154061544201 -0.848526881952 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.396142041462 2.161935252182 -0.157020129488 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.396142041462 2.161935252182 -0.157020129488 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.396142041462 2.161935252182 -0.157020129488 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.396142041462 2.161935252182 -0.157020129488 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.396139516330 -2.161937674276 -0.157023125353 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.396139516330 -2.161937674276 -0.157023125353 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.396139516330 -2.161937674276 -0.157023125353 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.396139516330 -2.161937674276 -0.157023125353 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.889590056684 -0.000002337003 0.392181546287 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.889590056684 -0.000002337003 0.392181546287 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.889590056684 -0.000002337003 0.392181546287 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.889590056684 -0.000002337003 0.392181546287 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.603887074847 -0.000002588301 -0.798539890297 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.603887074847 -0.000002588301 -0.798539890297 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.396517310663 -0.000004548373 2.395589419840 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 5.396517310663 -0.000004548373 2.395589419840 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1477597318 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Opt TS B3LYP 2nd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.490586540 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.83D-13 1.02D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.39D-16 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 5.51D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12043 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67985 1.73243 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87089 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11356 2.18123 2.18372 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27823 2.27963 2.31629 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80346 2.88868 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01188 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37991 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00003 0.00001 -0.00001 -0.00016 -0.00014 2 2S -0.00008 0.00002 -0.00003 -0.00021 -0.00032 3 2PX -0.00005 0.00005 -0.00004 -0.00009 -0.00005 4 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 5 2PZ 0.00002 -0.00002 -0.00004 0.00014 0.00014 6 3S 0.00096 -0.00013 0.00056 0.00021 0.00042 7 3PX 0.00010 -0.00003 0.00004 0.00015 0.00041 8 3PY -0.00029 0.00004 0.00012 -0.00018 -0.00110 9 3PZ -0.00032 0.00010 -0.00013 -0.00010 0.00054 10 4XX -0.00007 0.00005 -0.00003 -0.00015 -0.00015 11 4YY -0.00004 0.00004 -0.00001 -0.00013 -0.00013 12 4ZZ -0.00003 0.00002 0.00000 -0.00014 -0.00013 13 4XY -0.00002 -0.00001 0.00001 -0.00004 -0.00008 14 4XZ 0.00001 -0.00001 0.00002 -0.00003 -0.00002 15 4YZ 0.00001 0.00000 0.00000 -0.00004 0.00001 16 2 C 1S 0.00001 -0.00001 0.00003 -0.00009 -0.00025 17 2S 0.00010 -0.00009 0.00008 -0.00040 -0.00093 18 2PX -0.00003 0.00004 0.00004 -0.00006 -0.00005 19 2PY 0.00000 0.00001 -0.00004 0.00007 0.00013 20 2PZ -0.00002 0.00003 0.00002 -0.00002 -0.00005 21 3S -0.00086 0.00059 -0.00054 0.00143 0.00418 22 3PX 0.00003 -0.00014 -0.00018 0.00077 0.00116 23 3PY 0.00036 -0.00022 0.00038 -0.00028 -0.00133 24 3PZ 0.00014 -0.00029 -0.00029 -0.00005 0.00027 25 4XX -0.00003 0.00002 0.00004 -0.00002 -0.00012 26 4YY 0.00000 -0.00001 0.00003 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3PY 0.24543 39 3PZ 0.24618 40 4XX -0.01606 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70788 48 2PX 0.60696 49 2PY 0.74878 50 2PZ 0.72128 51 3S 0.49775 52 3PX 0.40281 53 3PY 0.20002 54 3PZ 0.21533 55 4XX -0.01975 56 4YY 0.00166 57 4ZZ 0.00312 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01200 61 5 H 1S 0.53326 62 2S 0.34344 63 6 H 1S 0.53326 64 2S 0.34344 65 7 C 1S 1.99220 66 2S 0.70368 67 2PX 0.60644 68 2PY 0.75457 69 2PZ 0.64391 70 3S 0.48907 71 3PX 0.27373 72 3PY 0.17607 73 3PZ 0.24779 74 4XX -0.00674 75 4YY 0.00492 76 4ZZ -0.00147 77 4XY 0.01211 78 4XZ 0.01183 79 4YZ 0.01347 80 8 H 1S 0.52886 81 2S 0.31107 82 9 C 1S 1.99220 83 2S 0.70368 84 2PX 0.60644 85 2PY 0.75457 86 2PZ 0.64391 87 3S 0.48907 88 3PX 0.27373 89 3PY 0.17607 90 3PZ 0.24779 91 4XX -0.00674 92 4YY 0.00492 93 4ZZ -0.00147 94 4XY 0.01211 95 4XZ 0.01183 96 4YZ 0.01347 97 10 H 1S 0.52886 98 2S 0.31107 99 11 H 1S 0.53316 100 2S 0.34211 101 12 H 1S 0.53316 102 2S 0.34211 103 13 C 1S 1.99218 104 2S 0.68146 105 2PX 0.70886 106 2PY 0.68425 107 2PZ 0.71024 108 3S 0.58576 109 3PX 0.31162 110 3PY 0.27242 111 3PZ 0.30475 112 4XX 0.00442 113 4YY -0.00230 114 4ZZ 0.00462 115 4XY 0.00713 116 4XZ 0.00536 117 4YZ 0.00752 118 14 H 1S 0.53342 119 2S 0.33924 120 15 H 1S 0.52925 121 2S 0.32172 122 16 C 1S 1.99218 123 2S 0.68146 124 2PX 0.70886 125 2PY 0.68425 126 2PZ 0.71024 127 3S 0.58576 128 3PX 0.31162 129 3PY 0.27242 130 3PZ 0.30475 131 4XX 0.00442 132 4YY -0.00230 133 4ZZ 0.00462 134 4XY 0.00713 135 4XZ 0.00536 136 4YZ 0.00752 137 17 H 1S 0.53342 138 2S 0.33924 139 18 H 1S 0.52925 140 2S 0.32172 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90462 144 2PY 0.96624 145 2PZ 1.04402 146 3S 1.01131 147 3PX 0.48633 148 3PY 0.56109 149 3PZ 0.60066 150 4XX 0.00299 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 O 1S 1.99235 157 2S 0.89849 158 2PX 0.90462 159 2PY 0.96624 160 2PZ 1.04402 161 3S 1.01131 162 3PX 0.48633 163 3PY 0.56109 164 3PZ 0.60066 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67632 174 2PY 0.53364 175 2PZ 0.77482 176 3S 0.44897 177 3PX 0.18880 178 3PY 0.10122 179 3PZ 0.28845 180 4XX 0.00762 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01633 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33334 188 23 H 1S 0.54105 189 2S 0.30638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863741 0.567559 -0.040452 0.513840 0.366954 -0.050070 2 C 0.567559 4.996746 -0.023076 -0.040452 -0.049076 0.005863 3 C -0.040452 -0.023076 4.996745 0.567560 0.005863 -0.049076 4 C 0.513840 -0.040452 0.567560 4.863740 -0.050070 0.366954 5 H 0.366954 -0.049076 0.005863 -0.050070 0.612034 -0.007056 6 H -0.050070 0.005863 -0.049076 0.366954 -0.007056 0.612034 7 C -0.014278 0.108681 -0.005098 -0.027138 0.000046 0.000247 8 H -0.000241 -0.025385 0.001566 0.001155 -0.000105 0.000012 9 C -0.027139 -0.005099 0.108681 -0.014278 0.000247 0.000046 10 H 0.001155 0.001566 -0.025385 -0.000242 0.000012 -0.000105 11 H 0.007059 0.000197 0.361728 -0.038391 -0.000146 -0.007911 12 H -0.038391 0.361728 0.000197 0.007059 -0.007911 -0.000146 13 C -0.030117 -0.035091 0.371239 -0.024796 -0.000116 0.005622 14 H 0.000899 0.001629 -0.037709 0.003489 0.000016 -0.000185 15 H 0.001827 0.002205 -0.034290 -0.005806 -0.000002 -0.000064 16 C -0.024796 0.371239 -0.035091 -0.030117 0.005622 -0.000116 17 H 0.003489 -0.037709 0.001629 0.000899 -0.000185 0.000016 18 H -0.005806 -0.034290 0.002205 0.001827 -0.000064 -0.000002 19 O 0.001624 -0.020446 -0.000063 0.002495 0.000455 -0.000013 20 O 0.002495 -0.000063 -0.020445 0.001624 -0.000013 0.000455 21 C 0.002094 0.001062 0.001062 0.002094 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000027 0.000223 0.000223 -0.000027 0.000088 0.000088 7 8 9 10 11 12 1 C -0.014278 -0.000241 -0.027139 0.001155 0.007059 -0.038391 2 C 0.108681 -0.025385 -0.005099 0.001566 0.000197 0.361728 3 C -0.005098 0.001566 0.108681 -0.025385 0.361728 0.000197 4 C -0.027138 0.001155 -0.014278 -0.000242 -0.038391 0.007059 5 H 0.000046 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000046 -0.000105 -0.007911 -0.000146 7 C 4.925826 0.363412 0.511383 -0.045551 0.000944 -0.008925 8 H 0.363412 0.566951 -0.045551 -0.000242 -0.000045 0.000007 9 C 0.511383 -0.045551 4.925827 0.363412 -0.008925 0.000944 10 H -0.045551 -0.000242 0.363412 0.566950 0.000007 -0.000045 11 H 0.000944 -0.000045 -0.008925 0.000007 0.610156 -0.000003 12 H -0.008925 0.000007 0.000944 -0.000045 -0.000003 0.610156 13 C -0.008677 0.000177 -0.016331 -0.002066 -0.053191 0.005215 14 H 0.000464 -0.000511 -0.005288 0.007912 -0.001211 -0.000165 15 H 0.000388 0.000014 0.002106 -0.000275 -0.000542 -0.000109 16 C -0.016331 -0.002066 -0.008677 0.000177 0.005215 -0.053191 17 H -0.005288 0.007912 0.000464 -0.000511 -0.000165 -0.001211 18 H 0.002106 -0.000275 0.000388 0.000014 -0.000109 -0.000542 19 O 0.232650 -0.034866 -0.040897 0.002095 -0.000014 0.000694 20 O -0.040897 0.002095 0.232651 -0.034866 0.000694 -0.000014 21 C -0.062514 0.005511 -0.062514 0.005511 -0.000074 -0.000074 22 H 0.005053 0.000721 0.005053 0.000721 0.000000 0.000000 23 H 0.005086 -0.000316 0.005086 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030117 0.000899 0.001827 -0.024796 0.003489 -0.005806 2 C -0.035091 0.001629 0.002205 0.371239 -0.037709 -0.034290 3 C 0.371239 -0.037709 -0.034290 -0.035091 0.001629 0.002205 4 C -0.024796 0.003489 -0.005806 -0.030117 0.000899 0.001827 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008677 0.000464 0.000388 -0.016331 -0.005288 0.002106 8 H 0.000177 -0.000511 0.000014 -0.002066 0.007912 -0.000275 9 C -0.016331 -0.005288 0.002106 -0.008677 0.000464 0.000388 10 H -0.002066 0.007912 -0.000275 0.000177 -0.000511 0.000014 11 H -0.053191 -0.001211 -0.000542 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053191 -0.001211 -0.000542 13 C 5.075081 0.356911 0.368641 0.329148 -0.028744 -0.035154 14 H 0.356911 0.625247 -0.043450 -0.028744 -0.011487 0.004711 15 H 0.368641 -0.043450 0.601474 -0.035154 0.004711 -0.010679 16 C 0.329148 -0.028744 -0.035154 5.075081 0.356911 0.368641 17 H -0.028744 -0.011487 0.004711 0.356911 0.625247 -0.043450 18 H -0.035154 0.004711 -0.010679 0.368641 -0.043450 0.601474 19 O 0.000172 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001624 0.002495 0.002094 0.000173 -0.000027 2 C -0.020446 -0.000063 0.001062 -0.000104 0.000223 3 C -0.000063 -0.020445 0.001062 -0.000104 0.000223 4 C 0.002495 0.001624 0.002094 0.000173 -0.000027 5 H 0.000455 -0.000013 0.000109 0.000002 0.000088 6 H -0.000013 0.000455 0.000109 0.000002 0.000088 7 C 0.232650 -0.040897 -0.062514 0.005053 0.005086 8 H -0.034866 0.002095 0.005511 0.000721 -0.000316 9 C -0.040897 0.232651 -0.062514 0.005053 0.005086 10 H 0.002095 -0.034866 0.005511 0.000721 -0.000316 11 H -0.000014 0.000694 -0.000074 0.000000 0.000003 12 H 0.000694 -0.000014 -0.000074 0.000000 0.000003 13 C 0.000172 0.000367 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000367 0.000172 0.000003 0.000003 -0.000003 17 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198869 -0.046016 0.265670 -0.050471 -0.034081 20 O -0.046016 8.198869 0.265670 -0.050471 -0.034081 21 C 0.265670 0.265670 4.653401 0.344924 0.370048 22 H -0.050471 -0.050471 0.344924 0.685954 -0.067646 23 H -0.034081 -0.034081 0.370048 -0.067646 0.603075 Mulliken charges: 1 1 C -0.101593 2 C -0.147908 3 C -0.147908 4 C -0.101594 5 H 0.123298 6 H 0.123298 7 C 0.078411 8 H 0.160069 9 C 0.078410 10 H 0.160069 11 H 0.124724 12 H 0.124724 13 C -0.278294 14 H 0.127345 15 H 0.149026 16 C -0.278294 17 H 0.127345 18 H 0.149027 19 O -0.478337 20 O -0.478337 21 C 0.207925 22 H 0.126014 23 H 0.152578 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021705 2 C -0.023184 3 C -0.023184 4 C 0.021705 7 C 0.238480 9 C 0.238479 13 C -0.001923 16 C -0.001922 19 O -0.478337 20 O -0.478337 21 C 0.486518 APT charges: 1 1 C -0.068052 2 C 0.096363 3 C 0.096362 4 C -0.068050 5 H 0.007986 6 H 0.007986 7 C 0.311545 8 H 0.010279 9 C 0.311544 10 H 0.010279 11 H -0.023347 12 H -0.023347 13 C 0.094287 14 H -0.045913 15 H -0.051917 16 C 0.094287 17 H -0.045913 18 H -0.051917 19 O -0.647131 20 O -0.647132 21 C 0.812941 22 H -0.128396 23 H -0.052743 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060066 2 C 0.073016 3 C 0.073015 4 C -0.060064 7 C 0.321824 9 C 0.321823 13 C -0.003543 16 C -0.003543 19 O -0.647131 20 O -0.647132 21 C 0.631801 Electronic spatial extent (au): = 1485.1503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5575 YY= -66.3031 ZZ= -62.1438 XY= 0.0000 XZ= 2.8242 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= 0.0000 XZ= 2.8242 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7692 YYY= 0.0000 ZZZ= -0.9040 XYY= -4.0792 XXY= 0.0000 XXZ= 0.4501 XZZ= 11.0206 YZZ= 0.0000 YYZ= -2.8064 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8808 YYYY= -453.5189 ZZZZ= -374.8200 XXXY= -0.0001 XXXZ= 18.8574 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 10.3961 ZZZY= 0.0000 XXYY= -281.2182 XXZZ= -255.2239 YYZZ= -134.5004 XXYZ= 0.0000 YYXZ= 1.1865 ZZXY= 0.0000 N-N= 6.491477597318D+02 E-N=-2.463403283720D+03 KE= 4.958692895584D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026201 2 O -19.168145 29.026418 3 O -10.286020 15.888299 4 O -10.237379 15.880866 5 O -10.236771 15.892190 6 O -10.185784 15.881676 7 O -10.185614 15.887771 8 O -10.184998 15.891302 9 O -10.184983 15.885113 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102112 2.290468 13 O -1.006406 2.783781 14 O -0.830583 1.393775 15 O -0.761099 1.732923 16 O -0.735993 1.473514 17 O -0.729959 1.511907 18 O -0.641462 1.871425 19 O -0.607850 1.696599 20 O -0.606735 1.505290 21 O -0.585295 1.405904 22 O -0.528810 1.344193 23 O -0.500669 1.235647 24 O -0.494693 0.988538 25 O -0.470843 1.372461 26 O -0.453094 1.129713 27 O -0.451443 1.558046 28 O -0.439882 1.455840 29 O -0.408474 1.373781 30 O -0.397518 1.222881 31 O -0.388483 1.335189 32 O -0.379531 1.738074 33 O -0.362682 1.577295 34 O -0.351210 2.030373 35 O -0.345827 1.372141 36 O -0.328501 2.080124 37 O -0.322521 1.474670 38 O -0.317248 1.376125 39 O -0.274648 1.485707 40 O -0.196482 1.364459 41 O -0.190516 1.731263 42 V -0.004620 1.485932 43 V 0.015432 1.609500 44 V 0.081002 0.915248 45 V 0.109309 1.687710 46 V 0.112676 1.183765 47 V 0.119650 0.934082 48 V 0.130578 1.027786 49 V 0.133834 1.168538 50 V 0.145665 1.769717 51 V 0.154505 1.476264 52 V 0.169648 1.340511 53 V 0.171651 1.165970 54 V 0.175192 1.480694 55 V 0.180017 1.673971 56 V 0.197235 1.280014 57 V 0.202998 1.210213 58 V 0.212508 2.247441 59 V 0.242898 1.377322 60 V 0.243185 1.426398 61 V 0.247893 1.298381 62 V 0.305768 1.659867 63 V 0.317430 1.461581 64 V 0.328670 1.784395 65 V 0.375845 2.420546 66 V 0.435524 1.974860 67 V 0.470781 1.836071 68 V 0.482678 1.849505 69 V 0.487318 1.723753 70 V 0.505736 1.943597 71 V 0.530409 2.089090 72 V 0.534098 2.108781 73 V 0.546822 2.682769 74 V 0.570172 2.010600 75 V 0.573647 2.105148 76 V 0.582500 1.892899 77 V 0.582920 2.333192 78 V 0.605967 2.037509 79 V 0.626449 1.941505 80 V 0.646685 2.544748 81 V 0.651716 2.585749 82 V 0.680284 2.396478 83 V 0.691771 2.207453 84 V 0.725478 2.419981 85 V 0.738150 2.502927 86 V 0.747105 2.102213 87 V 0.763058 2.595420 88 V 0.804860 2.689971 89 V 0.813028 2.493355 90 V 0.824739 2.636234 91 V 0.835676 2.550320 92 V 0.847816 2.543839 93 V 0.849114 2.717498 94 V 0.859116 2.467532 95 V 0.866605 2.758926 96 V 0.882300 2.477143 97 V 0.888054 2.763389 98 V 0.891083 2.716573 99 V 0.897251 2.421030 100 V 0.904017 2.640411 101 V 0.919499 2.645897 102 V 0.950552 2.581710 103 V 0.962275 2.723179 104 V 0.973370 2.502659 105 V 0.985603 2.701802 106 V 1.011355 2.626857 107 V 1.053438 2.444080 108 V 1.076119 2.863417 109 V 1.120433 2.670325 110 V 1.129674 2.448765 111 V 1.140317 2.491335 112 V 1.148109 2.912329 113 V 1.199615 2.731649 114 V 1.202987 2.409996 115 V 1.251519 2.443008 116 V 1.289973 2.614700 117 V 1.314327 3.088208 118 V 1.329329 2.513772 119 V 1.399916 2.550917 120 V 1.415035 2.593790 121 V 1.441400 2.613819 122 V 1.462978 2.614752 123 V 1.486728 2.665686 124 V 1.533139 2.751279 125 V 1.563869 2.815550 126 V 1.584149 2.784679 127 V 1.629002 2.826461 128 V 1.644026 2.794675 129 V 1.679852 2.875083 130 V 1.732425 2.883882 131 V 1.746844 2.873350 132 V 1.759801 3.108724 133 V 1.792162 3.008150 134 V 1.857996 3.081152 135 V 1.870893 3.167637 136 V 1.893815 3.375206 137 V 1.898637 3.266026 138 V 1.944174 3.272837 139 V 1.961285 3.454028 140 V 1.963134 3.439940 141 V 1.988868 3.731241 142 V 2.013164 3.677569 143 V 2.015462 3.676388 144 V 2.023242 3.500488 145 V 2.059259 3.569057 146 V 2.077818 3.498403 147 V 2.098817 3.469748 148 V 2.113565 3.535466 149 V 2.181230 3.674441 150 V 2.183724 3.631553 151 V 2.237845 3.551369 152 V 2.261895 3.625858 153 V 2.278226 3.580939 154 V 2.279628 3.533980 155 V 2.316285 3.724501 156 V 2.318615 3.591504 157 V 2.372399 3.754121 158 V 2.414593 3.847201 159 V 2.448604 3.809398 160 V 2.459893 3.794914 161 V 2.464063 3.874412 162 V 2.482329 3.840161 163 V 2.510893 4.035287 164 V 2.550408 3.953409 165 V 2.590777 4.382845 166 V 2.633655 4.414813 167 V 2.648749 4.252936 168 V 2.674129 4.230541 169 V 2.691907 4.389540 170 V 2.701511 4.314825 171 V 2.754759 4.306827 172 V 2.767590 4.287605 173 V 2.803460 4.638542 174 V 2.888684 4.501862 175 V 2.896748 4.660083 176 V 2.943394 4.756896 177 V 3.132757 4.935422 178 V 3.137585 4.878526 179 V 4.011880 10.923885 180 V 4.124322 10.774096 181 V 4.127734 10.127352 182 V 4.223121 10.317900 183 V 4.288361 10.231836 184 V 4.360765 10.435641 185 V 4.379914 10.329780 186 V 4.448625 10.394577 187 V 4.509003 10.502704 188 V 4.603261 10.567487 189 V 4.870961 11.529689 Total kinetic energy from orbitals= 4.958692895584D+02 Exact polarizability: 113.355 0.000 96.187 -1.770 0.000 95.221 Approx polarizability: 162.474 0.000 176.000 -16.889 0.000 166.126 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 --- -520.9326 -6.3983 -4.6865 -4.6052 -0.0005 0.0004 Low frequencies --- 0.0004 65.8839 111.1199 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1840709 6.7625050 5.4541189 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 -- -520.9326 65.8735 111.1192 Red. masses -- 7.0574 3.4204 2.2872 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5114 0.3410 1.2873 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 2 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 3 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 4 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 5 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 6 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 7 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 8 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 9 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 10 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 11 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 12 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 13 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 14 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 15 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 16 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 17 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 18 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 19 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 20 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 21 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 22 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 23 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 4 5 6 A A A Frequencies -- 131.8466 162.6229 167.6381 Red. masses -- 4.4020 2.6032 4.6581 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0839 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.04 0.04 0.09 -0.03 0.22 0.00 -0.13 2 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 3 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 4 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 5 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 6 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 7 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 8 1 0.00 0.04 0.03 0.01 -0.04 0.01 0.13 0.02 -0.07 9 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 10 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 11 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 12 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 13 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 14 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 15 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 16 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 17 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 18 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 19 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 20 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 21 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 22 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 7 8 9 A A A Frequencies -- 232.5604 264.5683 391.1464 Red. masses -- 4.1728 4.1079 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 2 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 3 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 4 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 5 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 6 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 7 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 8 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 9 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 10 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 11 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 12 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 13 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 14 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 15 1 -0.02 0.21 0.29 0.18 0.01 -0.29 -0.05 -0.02 -0.30 16 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 17 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 18 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 19 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 20 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 22 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 23 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 10 11 12 A A A Frequencies -- 527.5278 549.2874 582.5755 Red. masses -- 3.2828 5.4809 3.8357 Frc consts -- 0.5382 0.9743 0.7670 IR Inten -- 3.0239 0.0082 1.1338 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 0.12 0.03 -0.02 2 6 -0.09 0.02 0.05 0.08 0.06 0.16 -0.07 0.03 0.04 3 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 4 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 -0.12 0.03 0.02 5 1 0.52 -0.08 -0.21 0.04 0.02 0.31 0.28 0.00 -0.09 6 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 7 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 8 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 9 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 10 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 11 1 -0.04 0.00 0.02 0.09 0.07 0.09 0.04 0.03 0.02 12 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 13 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 14 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 15 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 16 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 17 1 0.13 -0.05 0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 18 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 19 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 20 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 21 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 22 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 23 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 597.3792 700.9938 744.6214 Red. masses -- 5.4916 1.1696 6.5795 Frc consts -- 1.1546 0.3386 2.1494 IR Inten -- 2.4053 19.8460 1.5314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 2 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 3 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 4 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 5 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 6 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 7 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 8 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 9 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 10 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 11 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 12 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 13 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 14 1 -0.08 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 15 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 16 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 17 1 -0.08 -0.04 0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 18 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.03 0.06 19 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 0.39 -0.01 20 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 21 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 22 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 23 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 16 17 18 A A A Frequencies -- 781.1984 817.5860 818.3785 Red. masses -- 1.1467 1.6032 1.5533 Frc consts -- 0.4123 0.6314 0.6129 IR Inten -- 15.4360 0.9433 26.6214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 0.04 0.08 -0.01 0.00 -0.03 2 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 0.01 0.00 -0.01 3 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 0.02 0.07 0.04 -0.08 0.01 0.00 0.03 5 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 -0.13 0.05 0.00 6 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 0.13 0.05 0.00 7 6 -0.01 0.02 0.00 0.02 -0.04 0.01 0.12 -0.07 0.03 8 1 0.38 -0.18 -0.33 -0.01 -0.02 0.04 -0.40 0.20 0.48 9 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 -0.12 -0.07 -0.03 10 1 0.38 0.18 -0.33 0.01 -0.02 -0.04 0.40 0.20 -0.48 11 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 -0.02 0.00 0.02 12 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 0.02 0.00 -0.02 13 6 -0.02 -0.02 0.03 0.06 0.02 0.00 -0.04 0.00 -0.01 14 1 0.19 0.10 0.02 -0.10 0.02 -0.04 0.06 0.02 0.00 15 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 -0.07 0.02 -0.11 16 6 -0.02 0.02 0.03 -0.06 0.02 0.00 0.04 0.00 0.01 17 1 0.19 -0.10 0.02 0.10 0.02 0.04 -0.06 0.02 0.00 18 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 0.07 0.02 0.11 19 8 0.00 0.01 0.00 0.03 0.04 0.02 -0.01 0.03 -0.01 20 8 0.00 -0.01 0.00 -0.03 0.04 -0.02 0.01 0.03 0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 837.5993 849.3886 866.8324 Red. masses -- 1.9909 1.6201 3.8475 Frc consts -- 0.8229 0.6886 1.7033 IR Inten -- 0.6362 1.7941 11.9650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 2 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 3 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 4 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 5 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 6 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 7 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 8 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 9 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 10 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 11 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 12 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 13 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 14 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 15 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 16 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 17 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 18 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.8625 961.4580 961.7344 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6567 0.1785 0.7977 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 0.05 0.02 -0.01 -0.12 -0.04 -0.03 2 6 0.08 0.13 0.03 -0.08 0.00 0.01 0.02 0.10 0.00 3 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 -0.02 0.10 0.00 4 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 0.12 -0.04 0.03 5 1 -0.10 -0.23 0.24 -0.31 0.09 0.14 0.53 -0.12 -0.32 6 1 0.10 -0.23 -0.24 -0.31 -0.09 0.14 -0.53 -0.12 0.32 7 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 8 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 0.03 0.00 0.01 9 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 10 1 0.05 0.03 -0.06 0.09 0.16 -0.12 -0.03 0.00 -0.01 11 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 0.05 0.11 -0.11 12 1 0.26 0.11 0.08 0.40 -0.08 -0.35 -0.05 0.11 0.11 13 6 0.10 -0.04 0.11 0.02 0.04 0.01 -0.07 -0.04 -0.01 14 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 0.09 -0.06 0.03 15 1 0.16 -0.21 0.12 -0.02 0.15 0.01 -0.08 -0.07 -0.11 16 6 -0.10 -0.04 -0.11 0.02 -0.04 0.01 0.07 -0.04 0.01 17 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 -0.09 -0.06 -0.03 18 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 0.08 -0.07 0.11 19 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 972.1231 1008.1359 1016.8908 Red. masses -- 3.5434 1.7772 5.8221 Frc consts -- 1.9729 1.0642 3.5471 IR Inten -- 62.0249 6.3567 2.3030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 0.04 0.03 2 6 0.00 0.04 0.01 -0.06 0.08 0.02 0.03 0.02 -0.02 3 6 0.00 0.04 -0.01 0.06 0.08 -0.02 0.03 -0.02 -0.02 4 6 0.02 -0.02 0.02 0.00 -0.06 0.10 -0.01 -0.04 0.03 5 1 -0.01 -0.02 -0.02 -0.33 0.04 0.01 0.08 0.05 -0.02 6 1 0.01 -0.02 0.02 0.33 0.04 -0.01 0.08 -0.05 -0.02 7 6 -0.05 0.00 -0.08 -0.02 0.02 0.02 0.21 -0.04 0.18 8 1 -0.38 -0.25 -0.15 0.12 -0.01 -0.07 0.22 -0.12 0.13 9 6 0.05 0.00 0.08 0.02 0.02 -0.02 0.21 0.04 0.18 10 1 0.38 -0.25 0.15 -0.12 -0.01 0.07 0.22 0.12 0.13 11 1 -0.07 0.03 0.00 -0.51 -0.01 0.25 -0.12 -0.05 -0.04 12 1 0.07 0.03 0.00 0.51 -0.01 -0.25 -0.12 0.05 -0.04 13 6 -0.03 -0.02 -0.01 -0.06 -0.03 -0.06 -0.02 0.03 -0.01 14 1 0.02 -0.03 0.00 -0.04 0.00 -0.07 -0.05 0.09 -0.05 15 1 -0.02 -0.03 -0.02 -0.05 -0.05 -0.05 0.01 -0.04 0.02 16 6 0.03 -0.02 0.01 0.06 -0.03 0.06 -0.02 -0.03 -0.01 17 1 -0.02 -0.03 0.00 0.04 0.00 0.07 -0.05 -0.09 -0.05 18 1 0.02 -0.03 0.02 0.05 -0.05 0.05 0.01 0.04 0.02 19 8 -0.06 0.17 0.02 0.01 -0.02 0.00 0.00 -0.18 -0.07 20 8 0.06 0.17 -0.02 -0.01 -0.02 0.00 0.00 0.18 -0.07 21 6 0.00 -0.35 0.00 0.00 0.03 0.00 -0.39 0.00 -0.14 22 1 0.00 -0.23 0.00 0.00 0.01 0.00 -0.42 0.00 -0.20 23 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 -0.16 28 29 30 A A A Frequencies -- 1024.9486 1051.8556 1072.3421 Red. masses -- 2.8537 2.0157 1.8903 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6112 5.3944 82.5902 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 2 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 3 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 4 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 0.01 0.03 -0.01 5 1 0.17 0.11 0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 6 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 7 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 8 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 9 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 10 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 11 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 0.13 0.02 -0.06 12 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 13 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 14 1 -0.18 0.30 -0.14 0.40 0.13 0.19 0.02 -0.05 0.04 15 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 16 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 17 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 18 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 19 8 0.01 0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 20 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 21 6 0.03 0.00 0.02 0.00 0.01 0.00 -0.13 0.00 -0.01 22 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.11 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1080.2125 1111.3749 1163.9654 Red. masses -- 3.0194 1.7462 1.5058 Frc consts -- 2.0758 1.2708 1.2019 IR Inten -- 1.4123 4.7889 9.4445 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 -0.10 -0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 3 6 0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 4 6 -0.01 0.00 -0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 5 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 -0.03 0.02 6 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 0.03 0.02 7 6 0.13 0.00 0.18 0.02 -0.01 0.01 0.02 0.03 0.01 8 1 0.60 -0.07 -0.07 -0.05 -0.08 -0.02 0.07 0.13 0.07 9 6 -0.13 0.00 -0.18 0.02 0.01 0.01 0.02 -0.03 0.01 10 1 -0.60 -0.07 0.07 -0.05 0.08 -0.02 0.07 -0.13 0.07 11 1 0.02 -0.01 0.02 0.19 0.02 0.24 -0.01 0.00 -0.05 12 1 -0.02 -0.01 -0.02 0.19 -0.02 0.24 -0.01 0.00 -0.05 13 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 14 1 0.03 0.03 0.01 -0.11 0.18 -0.08 0.02 -0.04 0.02 15 1 -0.01 -0.03 -0.05 -0.08 0.24 -0.07 -0.01 0.02 -0.01 16 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 17 1 -0.03 0.03 -0.01 -0.11 -0.18 -0.08 0.02 0.04 0.02 18 1 0.01 -0.03 0.05 -0.08 -0.24 -0.07 -0.01 -0.02 -0.01 19 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 -0.03 0.02 0.04 20 8 0.12 0.05 0.09 -0.01 0.00 0.00 -0.03 -0.02 0.04 21 6 0.00 -0.14 0.00 0.01 0.00 0.00 0.04 0.00 -0.18 22 1 0.00 0.28 0.00 0.03 0.00 0.02 0.46 0.00 0.42 23 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.6600 1191.3273 1198.8552 Red. masses -- 1.1790 1.1627 1.9781 Frc consts -- 0.9798 0.9723 1.6751 IR Inten -- 65.2563 0.0072 235.7047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 0.01 2 6 0.00 0.00 0.02 0.02 -0.04 0.06 0.01 0.00 0.00 3 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 0.01 0.00 0.00 4 6 -0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 0.01 5 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 0.03 -0.21 0.13 6 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 0.03 0.21 0.13 7 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 8 1 -0.03 -0.06 -0.07 0.03 0.00 -0.01 -0.37 -0.35 -0.20 9 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 10 1 -0.03 0.06 -0.07 -0.03 0.00 0.01 -0.37 0.35 -0.20 11 1 0.22 0.02 0.34 -0.24 -0.05 -0.49 -0.13 -0.01 -0.19 12 1 0.22 -0.02 0.34 0.24 -0.05 0.49 -0.13 0.01 -0.19 13 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 14 1 -0.14 0.28 -0.14 0.02 -0.07 0.03 0.05 -0.12 0.05 15 1 0.03 -0.01 0.04 0.04 -0.09 0.02 0.04 -0.10 0.02 16 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.14 -0.28 -0.14 -0.02 -0.07 -0.03 0.05 0.12 0.05 18 1 0.03 0.01 0.04 -0.04 -0.09 -0.02 0.04 0.10 0.02 19 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 0.08 20 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 0.08 21 6 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 22 1 0.03 0.00 0.05 0.00 0.01 0.00 -0.02 0.00 0.05 23 1 -0.12 0.00 -0.02 0.00 -0.01 0.00 -0.17 0.00 -0.04 37 38 39 A A A Frequencies -- 1212.5753 1233.9265 1290.5957 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3207 4.8121 3.6959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.04 0.01 -0.03 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 -0.01 -0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.00 -0.02 0.17 -0.09 -0.01 -0.02 0.01 6 1 0.00 -0.01 0.00 -0.02 -0.17 -0.09 0.01 -0.02 -0.01 7 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 -0.01 8 1 0.03 0.08 0.02 -0.11 -0.06 -0.01 0.03 0.06 0.04 9 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 0.01 10 1 -0.03 0.08 -0.02 -0.11 0.06 -0.01 -0.03 0.06 -0.04 11 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 0.01 0.01 12 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.02 0.01 -0.01 13 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 14 1 0.00 0.00 0.00 0.15 -0.22 0.15 -0.09 0.42 -0.14 15 1 0.00 0.00 0.00 -0.25 0.43 -0.28 0.16 -0.48 0.15 16 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 17 1 0.00 0.00 0.00 0.15 0.22 0.15 0.09 0.42 0.14 18 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 -0.16 -0.48 -0.15 19 8 0.01 -0.01 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 20 8 -0.01 -0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 23 1 0.00 -0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1305.0120 1324.0192 1370.2921 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5261 9.8581 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 3 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 4 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 5 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 6 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 7 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 8 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 9 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 10 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 11 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 12 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 13 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 14 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 15 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 16 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 17 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 18 1 0.02 0.06 0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 19 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.1414 1459.6410 1461.2542 Red. masses -- 1.5824 1.3463 2.8436 Frc consts -- 1.8408 1.6901 3.5774 IR Inten -- 2.7882 5.4394 58.7515 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 2 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 3 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 4 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 5 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 6 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 7 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 8 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.17 9 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 10 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.17 11 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 12 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 13 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 14 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 15 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 16 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 17 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 18 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 19 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 20 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 22 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 23 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 46 47 48 A A A Frequencies -- 1483.5663 1518.1600 1539.0057 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7019 0.8049 9.8830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 2 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 3 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 4 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 5 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 6 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 7 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 8 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 9 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 10 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 11 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 12 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 13 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 14 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 15 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 16 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 17 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 18 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 49 50 51 A A A Frequencies -- 1568.9746 1573.4685 1613.1452 Red. masses -- 2.6950 1.2344 3.8025 Frc consts -- 3.9088 1.8006 5.8299 IR Inten -- 18.6356 1.2007 1.7834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 -0.09 0.00 -0.05 0.02 0.07 -0.12 0.21 2 6 0.03 -0.08 0.09 -0.01 0.02 -0.02 -0.08 0.09 -0.21 3 6 0.03 0.08 0.09 -0.01 -0.02 -0.02 0.08 0.09 0.21 4 6 -0.02 -0.19 -0.09 0.00 0.05 0.02 -0.07 -0.12 -0.21 5 1 0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 6 1 0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 7 6 0.00 0.13 0.01 -0.01 -0.05 -0.01 0.01 0.00 0.00 8 1 -0.08 -0.05 -0.13 0.04 0.02 0.04 -0.02 0.01 0.02 9 6 0.00 -0.13 0.01 -0.01 0.05 -0.01 -0.01 0.00 0.00 10 1 -0.08 0.05 -0.13 0.04 -0.02 0.04 0.02 0.01 -0.02 11 1 -0.03 0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 -0.24 12 1 -0.03 -0.08 0.00 0.01 0.02 0.00 0.15 0.10 0.24 13 6 0.02 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 14 1 -0.31 -0.01 -0.06 0.07 0.00 0.02 -0.21 0.00 -0.07 15 1 -0.06 -0.04 -0.26 0.01 0.00 0.06 -0.03 -0.05 -0.13 16 6 0.02 0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 0.03 17 1 -0.31 0.01 -0.06 0.07 0.00 0.02 0.21 0.00 0.07 18 1 -0.06 0.04 -0.26 0.01 0.00 0.06 0.03 -0.05 0.13 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.06 0.00 0.03 0.08 0.00 0.03 0.00 0.00 0.00 22 1 -0.23 0.00 -0.36 -0.38 0.00 -0.57 0.00 0.00 0.00 23 1 -0.38 0.00 0.12 -0.66 0.00 0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7187 3016.5006 3032.3284 Red. masses -- 1.0723 1.0614 1.0604 Frc consts -- 5.5608 5.6902 5.7450 IR Inten -- 203.6988 36.2152 76.5056 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.03 -0.03 -0.02 14 1 0.00 0.00 0.01 -0.09 0.13 0.36 -0.10 0.15 0.42 15 1 0.01 0.00 0.00 0.53 0.18 -0.15 0.49 0.16 -0.14 16 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.03 0.03 -0.02 17 1 0.00 0.00 0.01 0.09 0.13 -0.36 -0.10 -0.15 0.42 18 1 0.01 0.00 0.00 -0.53 0.18 0.15 0.49 -0.16 -0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4182 3058.2841 3111.4747 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2504 IR Inten -- 3.7201 54.7741 40.9693 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 11 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 14 1 -0.11 0.21 0.54 -0.10 0.19 0.49 0.00 0.00 0.00 15 1 -0.36 -0.13 0.08 -0.42 -0.15 0.10 0.00 0.00 0.00 16 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 17 1 0.11 0.21 -0.54 -0.10 -0.19 0.49 0.00 0.00 0.00 18 1 0.36 -0.13 -0.08 -0.42 0.15 0.10 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3160.3533 3163.3309 3182.8050 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0056 2.4063 29.6853 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 5 1 -0.13 -0.16 -0.24 0.08 0.11 0.16 0.26 0.31 0.49 6 1 0.13 -0.16 0.24 0.08 -0.11 0.16 -0.26 0.31 -0.49 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.08 0.62 0.03 -0.09 0.67 0.03 -0.04 0.31 0.02 12 1 0.08 0.62 -0.03 -0.09 -0.67 0.03 0.04 0.31 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 15 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 18 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6374 3240.2304 3259.6126 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2845 0.3587 8.2291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 8 1 0.00 0.00 0.00 0.21 -0.43 0.52 0.20 -0.44 0.51 9 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 10 1 0.00 0.00 0.00 -0.21 -0.43 -0.52 0.20 0.44 0.51 11 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.886021806.420501945.92925 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 0.00000 Z -0.02684 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95342 0.99907 0.92744 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.3 (Joules/Mol) 121.38774 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.88 189.70 233.98 241.19 (Kelvin) 334.60 380.65 562.77 758.99 790.30 838.20 859.49 1008.57 1071.34 1123.97 1176.32 1177.46 1205.12 1222.08 1247.18 1332.11 1383.32 1383.72 1398.67 1450.48 1463.08 1474.67 1513.38 1542.86 1554.18 1599.02 1674.68 1708.78 1714.05 1724.88 1744.62 1775.34 1856.88 1877.62 1904.97 1971.54 2021.68 2100.10 2102.42 2134.52 2184.29 2214.28 2257.40 2263.87 2320.95 4268.44 4340.07 4362.84 4364.41 4400.18 4476.71 4547.04 4551.32 4579.34 4602.12 4661.96 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.633 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.101 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133063D-72 -72.875943 -167.803059 Total V=0 0.126411D+17 16.101785 37.075730 Vib (Bot) 0.279801D-86 -86.553150 -199.295994 Vib (Bot) 1 0.313259D+01 0.495904 1.141862 Vib (Bot) 2 0.184273D+01 0.265462 0.611249 Vib (Bot) 3 0.154551D+01 0.189072 0.435355 Vib (Bot) 4 0.124215D+01 0.094173 0.216841 Vib (Bot) 5 0.120307D+01 0.080291 0.184876 Vib (Bot) 6 0.845960D+00 -0.072650 -0.167283 Vib (Bot) 7 0.732485D+00 -0.135201 -0.311313 Vib (Bot) 8 0.458610D+00 -0.338556 -0.779555 Vib (Bot) 9 0.303864D+00 -0.517320 -1.191173 Vib (Bot) 10 0.285897D+00 -0.543790 -1.252122 Vib (Bot) 11 0.260891D+00 -0.583540 -1.343651 Vib (Bot) 12 0.250632D+00 -0.600964 -1.383771 Vib (V=0) 0.265813D+03 2.424577 5.582795 Vib (V=0) 1 0.367225D+01 0.564932 1.300804 Vib (V=0) 2 0.240936D+01 0.381902 0.879361 Vib (V=0) 3 0.212438D+01 0.327232 0.753479 Vib (V=0) 4 0.183900D+01 0.264582 0.609223 Vib (V=0) 5 0.180283D+01 0.255956 0.589360 Vib (V=0) 6 0.148267D+01 0.171046 0.393847 Vib (V=0) 7 0.138687D+01 0.142035 0.327048 Vib (V=0) 8 0.117847D+01 0.071319 0.164218 Vib (V=0) 9 0.108509D+01 0.035467 0.081666 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645102D+06 5.809629 13.377164 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000882 -0.000000024 -0.000000523 2 6 0.000000199 -0.000000008 -0.000000355 3 6 0.000000204 0.000000027 -0.000000619 4 6 0.000000869 0.000000016 -0.000000139 5 1 0.000001353 0.000000000 -0.000000063 6 1 0.000001309 0.000000010 -0.000000050 7 6 -0.000000588 -0.000000009 0.000000551 8 1 -0.000000937 0.000000027 0.000000420 9 6 -0.000000384 -0.000000072 0.000000584 10 1 -0.000000926 0.000000041 0.000000395 11 1 0.000000171 0.000000031 -0.000000396 12 1 0.000000164 0.000000031 -0.000000406 13 6 -0.000000402 -0.000000089 -0.000001033 14 1 -0.000000940 -0.000000008 -0.000000924 15 1 -0.000000213 0.000000002 -0.000001590 16 6 -0.000000335 -0.000000035 -0.000001097 17 1 -0.000000915 0.000000037 -0.000000925 18 1 -0.000000218 0.000000019 -0.000001617 19 8 0.000000049 0.000000020 0.000001149 20 8 -0.000000027 0.000000016 0.000001125 21 6 0.000000135 -0.000000032 0.000001608 22 1 -0.000000201 0.000000006 0.000002130 23 1 0.000000750 -0.000000007 0.000001775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002130 RMS 0.000000705 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000101 RMS 0.000000019 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 --- -0.02814 0.00047 0.00207 0.00262 0.00320 Eigenvalues --- 0.00509 0.00839 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03232 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04419 0.04942 0.05117 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08429 Eigenvalues --- 0.08962 0.09810 0.10320 0.11073 0.11541 Eigenvalues --- 0.11834 0.12364 0.13155 0.14699 0.17379 Eigenvalues --- 0.22025 0.23168 0.24435 0.26721 0.28153 Eigenvalues --- 0.29530 0.29696 0.31246 0.32495 0.32656 Eigenvalues --- 0.32770 0.33124 0.34547 0.35130 0.35372 Eigenvalues --- 0.35381 0.35551 0.35788 0.35961 0.40531 Eigenvalues --- 0.42060 0.42958 0.43982 Eigenvectors required to have negative eigenvalues: R4 R8 D63 D61 D66 1 0.54416 0.54416 -0.15998 0.15998 -0.14212 D74 D3 D33 D20 D46 1 0.14212 -0.12527 0.12527 0.11899 -0.11899 Angle between quadratic step and forces= 79.46 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34832 0.00000 0.00000 0.00001 0.00001 4.34832 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 4.34833 0.00000 0.00000 -0.00001 -0.00001 4.34832 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R14 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R15 4.42199 0.00000 0.00000 0.00000 0.00000 4.42199 R16 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R17 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R18 4.42199 0.00000 0.00000 0.00000 0.00000 4.42199 R19 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R20 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R22 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R23 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R24 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R25 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R26 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R27 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A7 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A8 1.64394 0.00000 0.00000 0.00000 0.00000 1.64394 A9 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A10 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A11 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A12 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A13 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A14 1.64393 0.00000 0.00000 0.00000 0.00000 1.64394 A15 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A16 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A20 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A21 1.78483 0.00000 0.00000 0.00000 0.00000 1.78483 A22 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A23 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A24 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A25 1.81541 0.00000 0.00000 0.00000 0.00000 1.81541 A26 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A27 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A28 1.78483 0.00000 0.00000 0.00000 0.00000 1.78483 A29 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A30 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A31 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A32 1.81541 0.00000 0.00000 0.00000 0.00000 1.81541 A33 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A34 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A35 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A36 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A37 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A38 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A39 1.77312 0.00000 0.00000 0.00000 0.00000 1.77312 A40 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A41 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A42 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A43 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A44 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A45 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A46 1.77312 0.00000 0.00000 0.00000 0.00000 1.77312 A47 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A48 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A49 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A50 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A51 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A52 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A53 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A54 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 D1 -1.15235 0.00000 0.00000 0.00000 0.00000 -1.15234 D2 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D3 0.58096 0.00000 0.00000 0.00000 0.00000 0.58096 D4 1.73969 0.00000 0.00000 0.00000 0.00000 1.73970 D5 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09520 D6 -2.81018 0.00000 0.00000 0.00000 0.00000 -2.81018 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.89298 0.00000 0.00000 0.00000 0.00000 2.89298 D9 -2.89298 0.00000 0.00000 0.00000 0.00000 -2.89298 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.03987 0.00000 0.00000 0.00000 0.00000 -3.03987 D12 0.99651 0.00000 0.00000 0.00000 0.00000 0.99651 D13 -1.00145 0.00000 0.00000 0.00000 0.00000 -1.00145 D14 -0.92572 0.00000 0.00000 0.00000 0.00000 -0.92572 D15 3.11065 0.00000 0.00000 0.00000 0.00000 3.11066 D16 1.11270 0.00000 0.00000 0.00000 0.00000 1.11270 D17 1.11975 0.00000 0.00000 0.00000 0.00000 1.11975 D18 -1.12706 0.00000 0.00000 0.00000 0.00000 -1.12706 D19 -3.12502 0.00000 0.00000 0.00000 0.00000 -3.12502 D20 -0.55048 0.00000 0.00000 0.00000 0.00000 -0.55048 D21 -2.72543 0.00000 0.00000 0.00000 0.00000 -2.72543 D22 1.55808 0.00000 0.00000 0.00000 0.00000 1.55809 D23 1.21342 0.00000 0.00000 0.00000 0.00000 1.21342 D24 -0.96153 0.00000 0.00000 0.00000 0.00000 -0.96153 D25 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D26 3.00534 0.00000 0.00000 0.00000 0.00000 3.00534 D27 0.83039 0.00000 0.00000 0.00000 0.00000 0.83039 D28 -1.16928 0.00000 0.00000 0.00000 0.00000 -1.16928 D29 1.15234 0.00000 0.00000 0.00000 0.00000 1.15234 D30 -1.73970 0.00000 0.00000 0.00000 0.00000 -1.73970 D31 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D32 0.09520 0.00000 0.00000 0.00000 0.00000 0.09520 D33 -0.58096 0.00000 0.00000 0.00000 0.00000 -0.58096 D34 2.81018 0.00000 0.00000 0.00000 0.00000 2.81018 D35 -0.99651 0.00000 0.00000 0.00000 0.00000 -0.99651 D36 3.03987 0.00000 0.00000 0.00000 0.00000 3.03987 D37 1.00145 0.00000 0.00000 0.00000 0.00000 1.00145 D38 -3.11066 0.00000 0.00000 0.00000 0.00000 -3.11066 D39 0.92572 0.00000 0.00000 0.00000 0.00000 0.92572 D40 -1.11270 0.00000 0.00000 0.00000 0.00000 -1.11270 D41 1.12706 0.00000 0.00000 0.00000 0.00000 1.12706 D42 -1.11975 0.00000 0.00000 0.00000 0.00000 -1.11975 D43 3.12502 0.00000 0.00000 0.00000 0.00000 3.12502 D44 2.72542 0.00000 0.00000 0.00000 0.00000 2.72543 D45 -1.55809 0.00000 0.00000 0.00000 0.00000 -1.55809 D46 0.55047 0.00000 0.00000 0.00000 0.00000 0.55048 D47 0.96153 0.00000 0.00000 0.00000 0.00000 0.96153 D48 2.96120 0.00000 0.00000 0.00000 0.00000 2.96120 D49 -1.21342 0.00000 0.00000 0.00000 0.00000 -1.21342 D50 -0.83039 0.00000 0.00000 0.00000 0.00000 -0.83039 D51 1.16928 0.00000 0.00000 0.00000 0.00000 1.16928 D52 -3.00534 0.00000 0.00000 0.00000 0.00000 -3.00534 D53 -0.64757 0.00000 0.00000 0.00000 0.00000 -0.64757 D54 1.28041 0.00000 0.00000 0.00000 0.00000 1.28041 D55 -2.44533 0.00000 0.00000 0.00000 0.00000 -2.44533 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 1.77285 0.00000 0.00000 0.00000 0.00000 1.77285 D58 -1.91794 0.00000 0.00000 0.00000 0.00000 -1.91794 D59 -1.77285 0.00000 0.00000 0.00000 0.00000 -1.77285 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.59239 0.00000 0.00000 0.00000 0.00000 2.59239 D62 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 D63 -2.59240 0.00000 0.00000 0.00000 0.00000 -2.59239 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.16065 0.00000 0.00000 0.00000 0.00000 2.16065 D66 -2.47174 0.00000 0.00000 0.00000 0.00000 -2.47174 D67 0.18717 0.00000 0.00000 0.00000 0.00000 0.18717 D68 0.34149 0.00000 0.00000 0.00000 0.00000 0.34149 D69 0.64757 0.00000 0.00000 0.00000 0.00000 0.64757 D70 -1.28041 0.00000 0.00000 0.00000 0.00000 -1.28041 D71 2.44533 0.00000 0.00000 0.00000 0.00000 2.44533 D72 -2.16065 0.00000 0.00000 0.00000 0.00000 -2.16065 D73 -0.18717 0.00000 0.00000 0.00000 0.00000 -0.18717 D74 2.47174 0.00000 0.00000 0.00000 0.00000 2.47174 D75 -0.34150 0.00000 0.00000 0.00000 0.00000 -0.34149 D76 -0.61980 0.00000 0.00000 0.00000 0.00000 -0.61980 D77 -2.64956 0.00000 0.00000 0.00000 0.00000 -2.64956 D78 1.57371 0.00000 0.00000 0.00000 0.00000 1.57371 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.16732 0.00000 0.00000 0.00000 0.00000 2.16732 D81 -2.09731 0.00000 0.00000 0.00000 0.00000 -2.09732 D82 -2.16731 0.00000 0.00000 0.00000 0.00000 -2.16732 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 2.01855 0.00000 0.00000 0.00000 0.00000 2.01855 D85 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 D86 -2.01855 0.00000 0.00000 0.00000 0.00000 -2.01855 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 0.61980 0.00000 0.00000 0.00000 0.00000 0.61980 D89 -1.57371 0.00000 0.00000 0.00000 0.00000 -1.57371 D90 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 D91 -0.30144 0.00000 0.00000 0.00000 0.00000 -0.30144 D92 1.78325 0.00000 0.00000 0.00000 0.00000 1.78325 D93 -2.37604 0.00000 0.00000 0.00000 0.00000 -2.37603 D94 0.30144 0.00000 0.00000 0.00000 0.00000 0.30144 D95 -1.78325 0.00000 0.00000 0.00000 0.00000 -1.78325 D96 2.37604 0.00000 0.00000 0.00000 0.00000 2.37603 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-5.027311D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.301 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.301 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(8,17) 2.34 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R17 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R18 R(10,14) 2.34 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R21 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R22 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R23 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R26 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5411 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.131 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7621 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3164 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0005 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6689 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4804 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.1906 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9486 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3163 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.0005 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.669 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4805 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.1905 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.9486 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5412 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7621 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1309 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5823 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0505 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.2634 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2474 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.4617 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9511 -DE/DX = 0.0 ! ! A25 A(7,8,17) 104.0152 -DE/DX = 0.0 ! ! A26 A(3,9,7) 107.0503 -DE/DX = 0.0 ! ! A27 A(3,9,10) 88.5821 -DE/DX = 0.0 ! ! A28 A(3,9,20) 102.2634 -DE/DX = 0.0 ! ! A29 A(7,9,10) 127.2475 -DE/DX = 0.0 ! ! A30 A(7,9,20) 108.9511 -DE/DX = 0.0 ! ! A31 A(10,9,20) 116.4618 -DE/DX = 0.0 ! ! A32 A(9,10,14) 104.0152 -DE/DX = 0.0 ! ! A33 A(3,13,14) 110.1648 -DE/DX = 0.0 ! ! A34 A(3,13,15) 108.0582 -DE/DX = 0.0 ! ! A35 A(3,13,16) 112.8254 -DE/DX = 0.0 ! ! A36 A(14,13,15) 105.3238 -DE/DX = 0.0 ! ! A37 A(14,13,16) 110.9628 -DE/DX = 0.0 ! ! A38 A(15,13,16) 109.1841 -DE/DX = 0.0 ! ! A39 A(10,14,13) 101.5923 -DE/DX = 0.0 ! ! A40 A(2,16,13) 112.8254 -DE/DX = 0.0 ! ! A41 A(2,16,17) 110.1648 -DE/DX = 0.0 ! ! A42 A(2,16,18) 108.0581 -DE/DX = 0.0 ! ! A43 A(13,16,17) 110.9628 -DE/DX = 0.0 ! ! A44 A(13,16,18) 109.1841 -DE/DX = 0.0 ! ! A45 A(17,16,18) 105.3238 -DE/DX = 0.0 ! ! A46 A(8,17,16) 101.5922 -DE/DX = 0.0 ! ! A47 A(7,19,21) 105.8375 -DE/DX = 0.0 ! ! A48 A(9,20,21) 105.8375 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.2923 -DE/DX = 0.0 ! ! A50 A(19,21,22) 109.8904 -DE/DX = 0.0 ! ! A51 A(19,21,23) 109.5611 -DE/DX = 0.0 ! ! A52 A(20,21,22) 109.8904 -DE/DX = 0.0 ! ! A53 A(20,21,23) 109.5611 -DE/DX = 0.0 ! ! A54 A(22,21,23) 110.5835 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0245 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1564 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.2867 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6772 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4547 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0116 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7558 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7558 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1716 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.0957 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3788 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0399 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2274 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7529 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.1569 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5758 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0504 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.5402 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1556 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.2717 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5239 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.0915 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6642 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.1932 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.5778 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.9949 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0244 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6774 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1563 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.4545 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2865 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.0117 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.0959 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.1714 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.3786 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2275 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0398 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.753 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5757 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.157 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0502 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1551 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.2721 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.5397 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.0914 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.6641 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.5241 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.578 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.9948 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.1934 -DE/DX = 0.0 ! ! D53 D(2,7,8,17) -37.1031 -DE/DX = 0.0 ! ! D54 D(9,7,8,17) 73.3623 -DE/DX = 0.0 ! ! D55 D(19,7,8,17) -140.1069 -DE/DX = 0.0 ! ! D56 D(2,7,9,3) 0.0001 -DE/DX = 0.0 ! ! D57 D(2,7,9,10) 101.5768 -DE/DX = 0.0 ! ! D58 D(2,7,9,20) -109.8898 -DE/DX = 0.0 ! ! D59 D(8,7,9,3) -101.5768 -DE/DX = 0.0 ! ! D60 D(8,7,9,10) -0.0002 -DE/DX = 0.0 ! ! D61 D(8,7,9,20) 148.5333 -DE/DX = 0.0 ! ! D62 D(19,7,9,3) 109.89 -DE/DX = 0.0 ! ! D63 D(19,7,9,10) -148.5333 -DE/DX = 0.0 ! ! D64 D(19,7,9,20) 0.0001 -DE/DX = 0.0 ! ! D65 D(2,7,19,21) 123.7963 -DE/DX = 0.0 ! ! D66 D(8,7,19,21) -141.6203 -DE/DX = 0.0 ! ! D67 D(9,7,19,21) 10.7238 -DE/DX = 0.0 ! ! D68 D(7,8,17,16) 19.5659 -DE/DX = 0.0 ! ! D69 D(3,9,10,14) 37.1032 -DE/DX = 0.0 ! ! D70 D(7,9,10,14) -73.3618 -DE/DX = 0.0 ! ! D71 D(20,9,10,14) 140.1071 -DE/DX = 0.0 ! ! D72 D(3,9,20,21) -123.7964 -DE/DX = 0.0 ! ! D73 D(7,9,20,21) -10.724 -DE/DX = 0.0 ! ! D74 D(10,9,20,21) 141.6203 -DE/DX = 0.0 ! ! D75 D(9,10,14,13) -19.5662 -DE/DX = 0.0 ! ! D76 D(3,13,14,10) -35.5117 -DE/DX = 0.0 ! ! D77 D(15,13,14,10) -151.8086 -DE/DX = 0.0 ! ! D78 D(16,13,14,10) 90.1669 -DE/DX = 0.0 ! ! D79 D(3,13,16,2) 0.0003 -DE/DX = 0.0 ! ! D80 D(3,13,16,17) 124.1784 -DE/DX = 0.0 ! ! D81 D(3,13,16,18) -120.1672 -DE/DX = 0.0 ! ! D82 D(14,13,16,2) -124.1779 -DE/DX = 0.0 ! ! D83 D(14,13,16,17) 0.0003 -DE/DX = 0.0 ! ! D84 D(14,13,16,18) 115.6547 -DE/DX = 0.0 ! ! D85 D(15,13,16,2) 120.1678 -DE/DX = 0.0 ! ! D86 D(15,13,16,17) -115.6541 -DE/DX = 0.0 ! ! D87 D(15,13,16,18) 0.0003 -DE/DX = 0.0 ! ! D88 D(2,16,17,8) 35.5118 -DE/DX = 0.0 ! ! D89 D(13,16,17,8) -90.1669 -DE/DX = 0.0 ! ! D90 D(18,16,17,8) 151.8087 -DE/DX = 0.0 ! ! D91 D(7,19,21,20) -17.2712 -DE/DX = 0.0 ! ! D92 D(7,19,21,22) 102.1726 -DE/DX = 0.0 ! ! D93 D(7,19,21,23) -136.1368 -DE/DX = 0.0 ! ! D94 D(9,20,21,19) 17.2713 -DE/DX = 0.0 ! ! D95 D(9,20,21,22) -102.1725 -DE/DX = 0.0 ! ! 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PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 9 minutes 37.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 04 20:26:05 2018.