Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5704. 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 23-Jan-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Endo Cycloaddtion Opt DFT.chk Default route: MaxDisk=10GB --------------------------------------- # opt rb3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- Endo Cycloaddtion Opt DFT ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.06093 -1.29719 0.09719 C 1.06128 1.29716 0.09641 H 1.03496 -2.38904 0.13068 H 1.03567 2.38903 0.12924 C 0.96698 -0.66923 1.47052 H 0.90901 -1.27763 2.3685 C 0.96724 0.67006 1.47012 H 0.90949 1.27902 2.36775 C 2.35997 -0.77879 -0.58326 H 3.22662 -1.16811 -0.04044 H 2.41979 -1.17182 -1.60542 C 2.36004 0.77795 -0.58399 H 2.41948 1.16999 -1.60655 H 3.22694 1.16772 -0.04189 O -2.20538 0.00011 0.11348 C -0.12744 -0.76984 -0.76408 H -0.06222 -1.19769 -1.77088 C -0.12738 0.76966 -0.76432 H -0.06246 1.19715 -1.77129 C -1.47999 -1.14868 -0.18052 C -1.47977 1.14876 -0.18053 O -1.92434 -2.24084 0.02915 O -1.92385 2.24101 0.02925 Add virtual bond connecting atoms C16 and C1 Dist= 2.95D+00. Add virtual bond connecting atoms C18 and C2 Dist= 2.95D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0927 estimate D2E/DX2 ! ! R2 R(1,5) 1.513 estimate D2E/DX2 ! ! R3 R(1,9) 1.5554 estimate D2E/DX2 ! ! R4 R(1,16) 1.5595 estimate D2E/DX2 ! ! R5 R(2,4) 1.0927 estimate D2E/DX2 ! ! R6 R(2,7) 1.513 estimate D2E/DX2 ! ! R7 R(2,12) 1.5554 estimate D2E/DX2 ! ! R8 R(2,18) 1.5595 estimate D2E/DX2 ! ! R9 R(5,6) 1.0862 estimate D2E/DX2 ! ! R10 R(5,7) 1.3393 estimate D2E/DX2 ! ! R11 R(7,8) 1.0862 estimate D2E/DX2 ! ! R12 R(9,10) 1.0942 estimate D2E/DX2 ! ! R13 R(9,11) 1.0968 estimate D2E/DX2 ! ! R14 R(9,12) 1.5567 estimate D2E/DX2 ! ! R15 R(12,13) 1.0968 estimate D2E/DX2 ! ! R16 R(12,14) 1.0942 estimate D2E/DX2 ! ! R17 R(15,20) 1.3901 estimate D2E/DX2 ! ! R18 R(15,21) 1.3901 estimate D2E/DX2 ! ! R19 R(16,17) 1.0959 estimate D2E/DX2 ! ! R20 R(16,18) 1.5395 estimate D2E/DX2 ! ! R21 R(16,20) 1.521 estimate D2E/DX2 ! ! R22 R(18,19) 1.0959 estimate D2E/DX2 ! ! R23 R(18,21) 1.521 estimate D2E/DX2 ! ! R24 R(20,22) 1.1976 estimate D2E/DX2 ! ! R25 R(21,23) 1.1976 estimate D2E/DX2 ! ! A1 A(3,1,5) 112.6707 estimate D2E/DX2 ! ! A2 A(3,1,9) 111.4874 estimate D2E/DX2 ! ! A3 A(3,1,16) 109.6764 estimate D2E/DX2 ! ! A4 A(5,1,9) 108.0967 estimate D2E/DX2 ! ! A5 A(5,1,16) 108.2775 estimate D2E/DX2 ! ! A6 A(9,1,16) 106.3863 estimate D2E/DX2 ! ! A7 A(4,2,7) 112.671 estimate D2E/DX2 ! ! A8 A(4,2,12) 111.486 estimate D2E/DX2 ! ! A9 A(4,2,18) 109.6773 estimate D2E/DX2 ! ! A10 A(7,2,12) 108.1022 estimate D2E/DX2 ! ! A11 A(7,2,18) 108.2731 estimate D2E/DX2 ! ! A12 A(12,2,18) 106.3854 estimate D2E/DX2 ! ! A13 A(1,5,6) 121.4145 estimate D2E/DX2 ! ! A14 A(1,5,7) 114.5044 estimate D2E/DX2 ! ! A15 A(6,5,7) 124.0807 estimate D2E/DX2 ! ! A16 A(2,7,5) 114.5036 estimate D2E/DX2 ! ! A17 A(2,7,8) 121.4152 estimate D2E/DX2 ! ! A18 A(5,7,8) 124.0809 estimate D2E/DX2 ! ! A19 A(1,9,10) 109.0186 estimate D2E/DX2 ! ! A20 A(1,9,11) 109.5021 estimate D2E/DX2 ! ! A21 A(1,9,12) 109.4833 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.9564 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.8545 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.9725 estimate D2E/DX2 ! ! A25 A(2,12,9) 109.4854 estimate D2E/DX2 ! ! A26 A(2,12,13) 109.4986 estimate D2E/DX2 ! ! A27 A(2,12,14) 109.0205 estimate D2E/DX2 ! ! A28 A(9,12,13) 110.9709 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.8555 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.9565 estimate D2E/DX2 ! ! A31 A(20,15,21) 111.4544 estimate D2E/DX2 ! ! A32 A(1,16,17) 109.2692 estimate D2E/DX2 ! ! A33 A(1,16,18) 109.7672 estimate D2E/DX2 ! ! A34 A(1,16,20) 112.4272 estimate D2E/DX2 ! ! A35 A(17,16,18) 112.9715 estimate D2E/DX2 ! ! A36 A(17,16,20) 107.9486 estimate D2E/DX2 ! ! A37 A(18,16,20) 104.428 estimate D2E/DX2 ! ! A38 A(2,18,16) 109.767 estimate D2E/DX2 ! ! A39 A(2,18,19) 109.2712 estimate D2E/DX2 ! ! A40 A(2,18,21) 112.4306 estimate D2E/DX2 ! ! A41 A(16,18,19) 112.9691 estimate D2E/DX2 ! ! A42 A(16,18,21) 104.4274 estimate D2E/DX2 ! ! A43 A(19,18,21) 107.9463 estimate D2E/DX2 ! ! A44 A(15,20,16) 109.8368 estimate D2E/DX2 ! ! A45 A(15,20,22) 121.5351 estimate D2E/DX2 ! ! A46 A(16,20,22) 128.6276 estimate D2E/DX2 ! ! A47 A(15,21,18) 109.8368 estimate D2E/DX2 ! ! A48 A(15,21,23) 121.5351 estimate D2E/DX2 ! ! A49 A(18,21,23) 128.6277 estimate D2E/DX2 ! ! D1 D(3,1,5,6) 1.556 estimate D2E/DX2 ! ! D2 D(3,1,5,7) -178.6688 estimate D2E/DX2 ! ! D3 D(9,1,5,6) -122.0948 estimate D2E/DX2 ! ! D4 D(9,1,5,7) 57.6805 estimate D2E/DX2 ! ! D5 D(16,1,5,6) 123.0394 estimate D2E/DX2 ! ! D6 D(16,1,5,7) -57.1854 estimate D2E/DX2 ! ! D7 D(3,1,9,10) -57.6068 estimate D2E/DX2 ! ! D8 D(3,1,9,11) 59.0941 estimate D2E/DX2 ! ! D9 D(3,1,9,12) -179.0311 estimate D2E/DX2 ! ! D10 D(5,1,9,10) 66.7553 estimate D2E/DX2 ! ! D11 D(5,1,9,11) -176.5437 estimate D2E/DX2 ! ! D12 D(5,1,9,12) -54.6689 estimate D2E/DX2 ! ! D13 D(16,1,9,10) -177.1405 estimate D2E/DX2 ! ! D14 D(16,1,9,11) -60.4396 estimate D2E/DX2 ! ! D15 D(16,1,9,12) 61.4352 estimate D2E/DX2 ! ! D16 D(3,1,16,17) -57.9512 estimate D2E/DX2 ! ! D17 D(3,1,16,18) 177.6495 estimate D2E/DX2 ! ! D18 D(3,1,16,20) 61.8801 estimate D2E/DX2 ! ! D19 D(5,1,16,17) 178.7374 estimate D2E/DX2 ! ! D20 D(5,1,16,18) 54.3382 estimate D2E/DX2 ! ! D21 D(5,1,16,20) -61.4313 estimate D2E/DX2 ! ! D22 D(9,1,16,17) 62.7548 estimate D2E/DX2 ! ! D23 D(9,1,16,18) -61.6445 estimate D2E/DX2 ! ! D24 D(9,1,16,20) -177.4139 estimate D2E/DX2 ! ! D25 D(4,2,7,5) 178.6643 estimate D2E/DX2 ! ! D26 D(4,2,7,8) -1.5523 estimate D2E/DX2 ! ! D27 D(12,2,7,5) -57.6826 estimate D2E/DX2 ! ! D28 D(12,2,7,8) 122.1008 estimate D2E/DX2 ! ! D29 D(18,2,7,5) 57.1827 estimate D2E/DX2 ! ! D30 D(18,2,7,8) -123.0339 estimate D2E/DX2 ! ! D31 D(4,2,12,9) 179.0072 estimate D2E/DX2 ! ! D32 D(4,2,12,13) -59.1209 estimate D2E/DX2 ! ! D33 D(4,2,12,14) 57.5793 estimate D2E/DX2 ! ! D34 D(7,2,12,9) 54.6418 estimate D2E/DX2 ! ! D35 D(7,2,12,13) 176.5136 estimate D2E/DX2 ! ! D36 D(7,2,12,14) -66.7862 estimate D2E/DX2 ! ! D37 D(18,2,12,9) -61.4594 estimate D2E/DX2 ! ! D38 D(18,2,12,13) 60.4124 estimate D2E/DX2 ! ! D39 D(18,2,12,14) 177.1126 estimate D2E/DX2 ! ! D40 D(4,2,18,16) -177.6736 estimate D2E/DX2 ! ! D41 D(4,2,18,19) 57.929 estimate D2E/DX2 ! ! D42 D(4,2,18,21) -61.9029 estimate D2E/DX2 ! ! D43 D(7,2,18,16) -54.3641 estimate D2E/DX2 ! ! D44 D(7,2,18,19) -178.7616 estimate D2E/DX2 ! ! D45 D(7,2,18,21) 61.4065 estimate D2E/DX2 ! ! D46 D(12,2,18,16) 61.6222 estimate D2E/DX2 ! ! D47 D(12,2,18,19) -62.7752 estimate D2E/DX2 ! ! D48 D(12,2,18,21) 177.3928 estimate D2E/DX2 ! ! D49 D(1,5,7,2) 0.0069 estimate D2E/DX2 ! ! D50 D(1,5,7,8) -179.77 estimate D2E/DX2 ! ! D51 D(6,5,7,2) 179.7753 estimate D2E/DX2 ! ! D52 D(6,5,7,8) -0.0015 estimate D2E/DX2 ! ! D53 D(1,9,12,2) 0.0193 estimate D2E/DX2 ! ! D54 D(1,9,12,13) -120.9644 estimate D2E/DX2 ! ! D55 D(1,9,12,14) 120.3337 estimate D2E/DX2 ! ! D56 D(10,9,12,2) -120.2908 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 118.7255 estimate D2E/DX2 ! ! D58 D(10,9,12,14) 0.0236 estimate D2E/DX2 ! ! D59 D(11,9,12,2) 121.007 estimate D2E/DX2 ! ! D60 D(11,9,12,13) 0.0233 estimate D2E/DX2 ! ! D61 D(11,9,12,14) -118.6785 estimate D2E/DX2 ! ! D62 D(21,15,20,16) -1.316 estimate D2E/DX2 ! ! D63 D(21,15,20,22) 178.4575 estimate D2E/DX2 ! ! D64 D(20,15,21,18) 1.3259 estimate D2E/DX2 ! ! D65 D(20,15,21,23) -178.4507 estimate D2E/DX2 ! ! D66 D(1,16,18,2) 0.0179 estimate D2E/DX2 ! ! D67 D(1,16,18,19) 122.2412 estimate D2E/DX2 ! ! D68 D(1,16,18,21) -120.72 estimate D2E/DX2 ! ! D69 D(17,16,18,2) -122.2046 estimate D2E/DX2 ! ! D70 D(17,16,18,19) 0.0187 estimate D2E/DX2 ! ! D71 D(17,16,18,21) 117.0575 estimate D2E/DX2 ! ! D72 D(20,16,18,2) 120.7522 estimate D2E/DX2 ! ! D73 D(20,16,18,19) -117.0245 estimate D2E/DX2 ! ! D74 D(20,16,18,21) 0.0143 estimate D2E/DX2 ! ! D75 D(1,16,20,15) 119.7008 estimate D2E/DX2 ! ! D76 D(1,16,20,22) -60.0522 estimate D2E/DX2 ! ! D77 D(17,16,20,15) -119.7043 estimate D2E/DX2 ! ! D78 D(17,16,20,22) 60.5428 estimate D2E/DX2 ! ! D79 D(18,16,20,15) 0.7557 estimate D2E/DX2 ! ! D80 D(18,16,20,22) -178.9972 estimate D2E/DX2 ! ! D81 D(2,18,21,15) -119.7267 estimate D2E/DX2 ! ! D82 D(2,18,21,23) 60.0296 estimate D2E/DX2 ! ! D83 D(16,18,21,15) -0.7804 estimate D2E/DX2 ! ! D84 D(16,18,21,23) 178.9758 estimate D2E/DX2 ! ! D85 D(19,18,21,15) 119.6753 estimate D2E/DX2 ! ! D86 D(19,18,21,23) -60.5684 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060932 -1.297189 0.097191 2 6 0 1.061282 1.297156 0.096412 3 1 0 1.034965 -2.389035 0.130680 4 1 0 1.035675 2.389031 0.129236 5 6 0 0.966979 -0.669230 1.470516 6 1 0 0.909009 -1.277634 2.368503 7 6 0 0.967245 0.670061 1.470123 8 1 0 0.909492 1.279019 2.367748 9 6 0 2.359972 -0.778788 -0.583261 10 1 0 3.226620 -1.168109 -0.040436 11 1 0 2.419793 -1.171817 -1.605423 12 6 0 2.360040 0.777950 -0.583988 13 1 0 2.419480 1.169991 -1.606553 14 1 0 3.226939 1.167720 -0.041887 15 8 0 -2.205377 0.000113 0.113479 16 6 0 -0.127442 -0.769844 -0.764082 17 1 0 -0.062221 -1.197691 -1.770879 18 6 0 -0.127383 0.769657 -0.764316 19 1 0 -0.062455 1.197152 -1.771287 20 6 0 -1.479994 -1.148681 -0.180523 21 6 0 -1.479767 1.148762 -0.180530 22 8 0 -1.924337 -2.240840 0.029153 23 8 0 -1.923847 2.241008 0.029250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.594345 0.000000 3 H 1.092668 3.686445 0.000000 4 H 3.686445 1.092668 4.778066 0.000000 5 C 1.513004 2.400777 2.181172 3.340166 0.000000 6 H 2.276471 3.437315 2.501784 4.298231 1.086231 7 C 2.400790 1.513002 3.340174 2.181173 1.339291 8 H 3.437326 2.276475 4.298236 2.501797 2.145694 9 C 1.555397 2.541278 2.204144 3.506635 2.484035 10 H 2.173892 3.284045 2.514616 4.181181 2.763662 11 H 2.181998 3.292055 2.532474 4.195767 3.438700 12 C 2.541238 1.555407 3.506618 2.204135 2.873314 13 H 3.291712 2.181962 4.195417 2.532575 3.867924 14 H 3.284312 2.173926 4.181511 2.514463 3.281640 15 O 3.514545 3.514779 4.025933 4.026362 3.514742 16 C 1.559524 2.534957 2.184850 3.482722 2.490243 17 H 2.181984 3.312596 2.497808 4.204805 3.441680 18 C 2.534982 1.559497 3.482729 2.184836 2.874456 19 H 3.312845 2.181991 4.205062 2.497689 3.879742 20 C 2.560367 3.537923 2.821407 4.352004 2.990565 21 C 3.537648 2.560400 4.351636 2.821643 3.466643 22 O 3.131603 4.629888 2.964749 5.496125 3.592659 23 O 4.629509 3.131511 5.495648 2.964907 4.347828 6 7 8 9 10 6 H 0.000000 7 C 2.145692 0.000000 8 H 2.556653 1.086230 0.000000 9 C 3.326717 2.873193 3.879035 0.000000 10 H 3.344592 3.281072 4.142085 1.094216 0.000000 11 H 4.252734 3.867996 4.906495 1.096752 1.760729 12 C 3.879190 2.484127 3.326846 1.556738 2.198535 13 H 4.906470 3.438727 4.252883 2.201910 2.927611 14 H 4.142769 2.764065 3.345040 2.198547 2.335829 15 O 4.051811 3.514946 4.052128 4.683433 5.558329 16 C 3.338438 2.874603 3.883482 2.493994 3.454274 17 H 4.252547 3.879741 4.920015 2.730007 3.716420 18 C 3.883306 2.490150 3.338321 2.935540 3.940593 19 H 4.919976 3.441633 4.252410 3.344233 4.405487 20 C 3.495925 3.467193 4.254063 3.878705 4.708738 21 C 4.253378 2.990264 3.495604 4.315233 5.247628 22 O 3.798444 4.348677 5.088126 4.568146 5.261934 23 O 5.087044 3.591991 3.797605 5.276878 6.176912 11 12 13 14 15 11 H 0.000000 12 C 2.201929 0.000000 13 H 2.341808 1.096753 0.000000 14 H 2.927381 1.094215 1.760731 0.000000 15 O 5.071513 4.683431 5.071136 5.558552 0.000000 16 C 2.712535 2.935247 3.310518 3.940507 2.383434 17 H 2.487657 3.343534 3.433913 4.404901 3.094940 18 C 3.311327 2.493965 2.712220 3.454249 2.383439 19 H 3.435270 2.730182 2.487544 3.716424 3.094730 20 C 4.152013 4.315154 4.755596 5.247871 1.390088 21 C 4.756257 3.878711 4.151881 4.708786 1.390089 22 O 4.762994 5.276829 5.760039 6.177295 2.260081 23 O 5.760793 4.568182 4.763131 5.261902 2.260080 16 17 18 19 20 16 C 0.000000 17 H 1.095876 0.000000 18 C 1.539501 2.210853 0.000000 19 H 2.210827 2.394842 1.095882 0.000000 20 C 1.521004 2.131129 2.418758 3.169050 0.000000 21 C 2.418753 3.169304 1.521010 2.131108 2.297443 22 O 2.453952 2.792087 3.594681 4.304413 1.197588 23 O 3.594673 4.304737 2.453957 2.792194 3.425055 21 22 23 21 C 0.000000 22 O 3.425057 0.000000 23 O 1.197587 4.481848 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060932 -1.297189 0.097191 2 6 0 1.061282 1.297156 0.096412 3 1 0 1.034965 -2.389035 0.130680 4 1 0 1.035675 2.389031 0.129236 5 6 0 0.966979 -0.669230 1.470516 6 1 0 0.909009 -1.277634 2.368503 7 6 0 0.967245 0.670061 1.470123 8 1 0 0.909492 1.279019 2.367748 9 6 0 2.359972 -0.778788 -0.583261 10 1 0 3.226620 -1.168109 -0.040436 11 1 0 2.419793 -1.171817 -1.605423 12 6 0 2.360040 0.777950 -0.583988 13 1 0 2.419480 1.169991 -1.606553 14 1 0 3.226939 1.167719 -0.041887 15 8 0 -2.205377 0.000113 0.113479 16 6 0 -0.127442 -0.769844 -0.764082 17 1 0 -0.062221 -1.197691 -1.770879 18 6 0 -0.127383 0.769657 -0.764316 19 1 0 -0.062455 1.197152 -1.771287 20 6 0 -1.479994 -1.148681 -0.180523 21 6 0 -1.479767 1.148762 -0.180530 22 8 0 -1.924337 -2.240840 0.029153 23 8 0 -1.923847 2.241008 0.029250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841529 0.8931318 0.6622327 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1617776191 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= 215 RedAO= T EigKep= 8.44D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. 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) = -612.758290001 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0092 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.21865 -19.15852 -19.15852 -10.33440 -10.33438 Alpha occ. eigenvalues -- -10.22856 -10.22836 -10.21958 -10.21955 -10.20463 Alpha occ. eigenvalues -- -10.20445 -10.20025 -10.19941 -1.13695 -1.07132 Alpha occ. eigenvalues -- -1.03267 -0.89522 -0.79559 -0.78218 -0.76073 Alpha occ. eigenvalues -- -0.68878 -0.63589 -0.63417 -0.61008 -0.57175 Alpha occ. eigenvalues -- -0.54237 -0.51462 -0.50369 -0.48148 -0.46735 Alpha occ. eigenvalues -- -0.46287 -0.43887 -0.43653 -0.43347 -0.42069 Alpha occ. eigenvalues -- -0.41073 -0.40693 -0.39652 -0.37627 -0.37395 Alpha occ. eigenvalues -- -0.34236 -0.33600 -0.32729 -0.31771 -0.30078 Alpha occ. eigenvalues -- -0.27499 -0.26687 Alpha virt. eigenvalues -- -0.02560 -0.00588 -0.00214 0.06354 0.09580 Alpha virt. eigenvalues -- 0.10799 0.12211 0.12781 0.14500 0.14985 Alpha virt. eigenvalues -- 0.15140 0.16194 0.16719 0.17640 0.18465 Alpha virt. eigenvalues -- 0.19497 0.20690 0.21196 0.22589 0.24758 Alpha virt. eigenvalues -- 0.26470 0.26919 0.31841 0.32120 0.34136 Alpha virt. eigenvalues -- 0.37673 0.40317 0.40975 0.43948 0.47277 Alpha virt. eigenvalues -- 0.49223 0.51615 0.54385 0.54923 0.55526 Alpha virt. eigenvalues -- 0.57421 0.59234 0.59722 0.60796 0.61593 Alpha virt. eigenvalues -- 0.61910 0.65362 0.65417 0.65685 0.67669 Alpha virt. eigenvalues -- 0.68373 0.71095 0.72633 0.72686 0.77108 Alpha virt. eigenvalues -- 0.78407 0.79638 0.81193 0.81532 0.83185 Alpha virt. eigenvalues -- 0.83267 0.83624 0.84135 0.85955 0.86012 Alpha virt. eigenvalues -- 0.86835 0.87107 0.90223 0.92200 0.93316 Alpha virt. eigenvalues -- 0.93730 0.95992 0.96665 0.98321 0.99706 Alpha virt. eigenvalues -- 1.00715 1.03843 1.05293 1.08856 1.09466 Alpha virt. eigenvalues -- 1.15529 1.18935 1.19138 1.22696 1.24554 Alpha virt. eigenvalues -- 1.26240 1.33438 1.33864 1.39568 1.40159 Alpha virt. eigenvalues -- 1.42819 1.50629 1.53326 1.54952 1.60562 Alpha virt. eigenvalues -- 1.63231 1.64030 1.67565 1.68948 1.70054 Alpha virt. eigenvalues -- 1.71021 1.71605 1.72594 1.74044 1.74533 Alpha virt. eigenvalues -- 1.76082 1.78008 1.79775 1.80184 1.82496 Alpha virt. eigenvalues -- 1.84845 1.86180 1.87296 1.90041 1.90881 Alpha virt. eigenvalues -- 1.93892 1.96299 1.98088 1.98460 1.98990 Alpha virt. eigenvalues -- 2.01807 2.02805 2.05566 2.08276 2.10849 Alpha virt. eigenvalues -- 2.12840 2.15296 2.22655 2.24260 2.24374 Alpha virt. eigenvalues -- 2.27127 2.27278 2.35811 2.37463 2.40724 Alpha virt. eigenvalues -- 2.42220 2.43191 2.43853 2.46564 2.49484 Alpha virt. eigenvalues -- 2.52532 2.55829 2.61070 2.61468 2.63923 Alpha virt. eigenvalues -- 2.64665 2.68877 2.70872 2.71014 2.73567 Alpha virt. eigenvalues -- 2.74900 2.81112 2.81369 2.85067 2.87267 Alpha virt. eigenvalues -- 2.93681 2.98162 3.00554 3.14371 3.22833 Alpha virt. eigenvalues -- 4.01594 4.08066 4.13590 4.20159 4.28864 Alpha virt. eigenvalues -- 4.37311 4.43852 4.43935 4.54876 4.59490 Alpha virt. eigenvalues -- 4.60491 4.88948 4.94509 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928648 -0.002070 0.372722 -0.000123 0.386722 -0.043099 2 C -0.002070 4.928612 -0.000123 0.372719 -0.049146 0.005372 3 H 0.372722 -0.000123 0.579119 -0.000001 -0.034658 -0.005463 4 H -0.000123 0.372719 -0.000001 0.579128 0.006275 -0.000120 5 C 0.386722 -0.049146 -0.034658 0.006275 4.953979 0.370516 6 H -0.043099 0.005372 -0.005463 -0.000120 0.370516 0.568243 7 C -0.049144 0.386738 0.006275 -0.034658 0.660247 -0.044424 8 H 0.005372 -0.043098 -0.000120 -0.005463 -0.044426 -0.006349 9 C 0.370150 -0.037329 -0.034576 0.004970 -0.037996 0.003144 10 H -0.030744 0.001289 -0.002219 -0.000124 -0.003735 0.000457 11 H -0.034420 0.001059 -0.001829 -0.000141 0.004977 -0.000161 12 C -0.037334 0.370131 0.004970 -0.034578 -0.029270 -0.000127 13 H 0.001053 -0.034429 -0.000141 -0.001826 0.000903 0.000017 14 H 0.001294 -0.030733 -0.000124 -0.002222 0.001974 -0.000011 15 O 0.000150 0.000156 0.000126 0.000126 -0.000170 -0.000021 16 C 0.343016 -0.035831 -0.042524 0.005752 -0.035829 0.003278 17 H -0.024796 0.001753 -0.002321 -0.000150 0.004604 -0.000160 18 C -0.035826 0.343031 0.005751 -0.042514 -0.031745 -0.000146 19 H 0.001755 -0.024788 -0.000150 -0.002324 0.000953 0.000018 20 C -0.026487 0.000978 -0.002826 -0.000063 -0.000100 0.000825 21 C 0.000975 -0.026502 -0.000063 -0.002827 0.001977 -0.000019 22 O 0.000951 -0.000019 0.004519 0.000001 -0.000995 -0.000107 23 O -0.000019 0.000957 0.000001 0.004516 -0.000037 0.000000 7 8 9 10 11 12 1 C -0.049144 0.005372 0.370150 -0.030744 -0.034420 -0.037334 2 C 0.386738 -0.043098 -0.037329 0.001289 0.001059 0.370131 3 H 0.006275 -0.000120 -0.034576 -0.002219 -0.001829 0.004970 4 H -0.034658 -0.005463 0.004970 -0.000124 -0.000141 -0.034578 5 C 0.660247 -0.044426 -0.037996 -0.003735 0.004977 -0.029270 6 H -0.044424 -0.006349 0.003144 0.000457 -0.000161 -0.000127 7 C 4.953937 0.370517 -0.029262 0.001975 0.000904 -0.037985 8 H 0.370517 0.568239 -0.000127 -0.000011 0.000017 0.003145 9 C -0.029262 -0.000127 5.075317 0.371604 0.362632 0.351052 10 H 0.001975 -0.000011 0.371604 0.572891 -0.035080 -0.029849 11 H 0.000904 0.000017 0.362632 -0.035080 0.597741 -0.032361 12 C -0.037985 0.003145 0.351052 -0.029849 -0.032361 5.075340 13 H 0.004976 -0.000160 -0.032361 0.004099 -0.008278 0.362634 14 H -0.003734 0.000456 -0.029848 -0.009703 0.004097 0.371605 15 O -0.000176 -0.000021 -0.000095 0.000001 0.000001 -0.000095 16 C -0.031752 -0.000146 -0.041345 0.004847 -0.005683 -0.023832 17 H 0.000952 0.000018 -0.005643 0.000042 0.004894 0.000270 18 C -0.035837 0.003278 -0.023829 0.000344 0.001310 -0.041348 19 H 0.004605 -0.000160 0.000269 0.000011 -0.000437 -0.005640 20 C 0.001977 -0.000019 0.004050 -0.000107 0.000096 -0.000037 21 C -0.000094 0.000826 -0.000037 0.000009 -0.000015 0.004051 22 O -0.000036 0.000000 0.000058 0.000000 0.000000 -0.000004 23 O -0.000995 -0.000107 -0.000004 0.000000 0.000000 0.000058 13 14 15 16 17 18 1 C 0.001053 0.001294 0.000150 0.343016 -0.024796 -0.035826 2 C -0.034429 -0.030733 0.000156 -0.035831 0.001753 0.343031 3 H -0.000141 -0.000124 0.000126 -0.042524 -0.002321 0.005751 4 H -0.001826 -0.002222 0.000126 0.005752 -0.000150 -0.042514 5 C 0.000903 0.001974 -0.000170 -0.035829 0.004604 -0.031745 6 H 0.000017 -0.000011 -0.000021 0.003278 -0.000160 -0.000146 7 C 0.004976 -0.003734 -0.000176 -0.031752 0.000952 -0.035837 8 H -0.000160 0.000456 -0.000021 -0.000146 0.000018 0.003278 9 C -0.032361 -0.029848 -0.000095 -0.041345 -0.005643 -0.023829 10 H 0.004099 -0.009703 0.000001 0.004847 0.000042 0.000344 11 H -0.008278 0.004097 0.000001 -0.005683 0.004894 0.001310 12 C 0.362634 0.371605 -0.000095 -0.023832 0.000270 -0.041348 13 H 0.597755 -0.035081 0.000001 0.001312 -0.000438 -0.005685 14 H -0.035081 0.572881 0.000001 0.000344 0.000011 0.004846 15 O 0.000001 0.000001 8.318593 -0.092880 0.001672 -0.092885 16 C 0.001312 0.000344 -0.092880 5.434573 0.346909 0.243314 17 H -0.000438 0.000011 0.001672 0.346909 0.549539 -0.027212 18 C -0.005685 0.004846 -0.092885 0.243314 -0.027212 5.434579 19 H 0.004895 0.000042 0.001671 -0.027216 -0.005459 0.346903 20 C -0.000015 0.000009 0.218473 0.293307 -0.026175 -0.041757 21 C 0.000097 -0.000107 0.218476 -0.041761 0.003358 0.293303 22 O 0.000000 0.000000 -0.065093 -0.076027 -0.000817 0.003295 23 O 0.000000 0.000000 -0.065091 0.003295 -0.000043 -0.076030 19 20 21 22 23 1 C 0.001755 -0.026487 0.000975 0.000951 -0.000019 2 C -0.024788 0.000978 -0.026502 -0.000019 0.000957 3 H -0.000150 -0.002826 -0.000063 0.004519 0.000001 4 H -0.002324 -0.000063 -0.002827 0.000001 0.004516 5 C 0.000953 -0.000100 0.001977 -0.000995 -0.000037 6 H 0.000018 0.000825 -0.000019 -0.000107 0.000000 7 C 0.004605 0.001977 -0.000094 -0.000036 -0.000995 8 H -0.000160 -0.000019 0.000826 0.000000 -0.000107 9 C 0.000269 0.004050 -0.000037 0.000058 -0.000004 10 H 0.000011 -0.000107 0.000009 0.000000 0.000000 11 H -0.000437 0.000096 -0.000015 0.000000 0.000000 12 C -0.005640 -0.000037 0.004051 -0.000004 0.000058 13 H 0.004895 -0.000015 0.000097 0.000000 0.000000 14 H 0.000042 0.000009 -0.000107 0.000000 0.000000 15 O 0.001671 0.218473 0.218476 -0.065093 -0.065091 16 C -0.027216 0.293307 -0.041761 -0.076027 0.003295 17 H -0.005459 -0.026175 0.003358 -0.000817 -0.000043 18 C 0.346903 -0.041757 0.293303 0.003295 -0.076030 19 H 0.549534 0.003357 -0.026174 -0.000043 -0.000819 20 C 0.003357 4.354582 -0.018435 0.607675 -0.000100 21 C -0.026174 -0.018435 4.354587 -0.000101 0.607671 22 O -0.000043 0.607675 -0.000101 7.962304 -0.000029 23 O -0.000819 -0.000100 0.607671 -0.000029 7.962306 Mulliken charges: 1 1 C -0.128745 2 C -0.128725 3 H 0.153655 4 H 0.153647 5 C -0.125020 6 H 0.148337 7 C -0.125005 8 H 0.148341 9 C -0.270793 10 H 0.154003 11 H 0.140678 12 C -0.270796 13 H 0.140672 14 H 0.154004 15 O -0.442919 16 C -0.225119 17 H 0.179191 18 C -0.225139 19 H 0.179198 20 C 0.630793 21 C 0.630804 22 O -0.435531 23 O -0.435530 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024910 2 C 0.024922 5 C 0.023317 7 C 0.023336 9 C 0.023888 12 C 0.023880 15 O -0.442919 16 C -0.045928 18 C -0.045941 20 C 0.630793 21 C 0.630804 22 O -0.435531 23 O -0.435530 Electronic spatial extent (au): = 1859.8413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8119 Y= -0.0003 Z= -1.4364 Tot= 5.0218 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.8058 YY= -82.7038 ZZ= -68.7947 XY= -0.0005 XZ= 2.1902 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7044 YY= -4.6023 ZZ= 9.3067 XY= -0.0005 XZ= 2.1902 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9184 YYY= -0.0011 ZZZ= 0.6326 XYY= 23.7423 XXY= 0.0063 XXZ= -5.4671 XZZ= -7.7886 YZZ= -0.0004 YYZ= 0.5117 XYZ= 0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1266.7976 YYYY= -841.5837 ZZZZ= -330.8622 XXXY= -0.0103 XXXZ= 8.4351 YYYX= 0.0051 YYYZ= 0.0011 ZZZX= 1.3419 ZZZY= 0.0001 XXYY= -381.7498 XXZZ= -262.3279 YYZZ= -174.9651 XXYZ= -0.0016 YYXZ= 5.7949 ZZXY= -0.0005 N-N= 8.301617776191D+02 E-N=-3.087620236082D+03 KE= 6.072021614979D+02 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 0.000010447 -0.000007265 0.000006170 2 6 0.000011538 0.000010018 0.000007740 3 1 -0.000019310 -0.000001395 0.000029607 4 1 -0.000020165 0.000001422 0.000031255 5 6 0.000049390 0.000025319 -0.000001136 6 1 -0.000029849 -0.000008943 -0.000015025 7 6 0.000049265 -0.000026040 -0.000001668 8 1 -0.000029763 0.000008960 -0.000015221 9 6 0.000003867 -0.000016834 -0.000034375 10 1 -0.000009414 0.000000465 -0.000009526 11 1 -0.000006592 0.000010884 -0.000016077 12 6 0.000005032 0.000019864 -0.000033516 13 1 -0.000004607 -0.000009693 -0.000015012 14 1 -0.000009527 -0.000001898 -0.000008873 15 8 -0.000019506 0.000000043 0.000007046 16 6 0.000013869 0.000059995 0.000041830 17 1 -0.000024212 0.000022662 0.000001280 18 6 0.000015959 -0.000064953 0.000032772 19 1 -0.000022129 -0.000024072 0.000001228 20 6 0.000006083 -0.000054680 -0.000015181 21 6 0.000006421 0.000056131 -0.000014881 22 8 0.000011634 0.000016083 0.000011130 23 8 0.000011567 -0.000016074 0.000010433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064953 RMS 0.000023229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052707 RMS 0.000010706 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00333 0.00538 0.00727 0.00790 0.01182 Eigenvalues --- 0.01219 0.01641 0.01861 0.01955 0.02767 Eigenvalues --- 0.03050 0.03646 0.04159 0.04423 0.04574 Eigenvalues --- 0.04808 0.04915 0.04927 0.05022 0.05420 Eigenvalues --- 0.05665 0.06423 0.07459 0.07754 0.07755 Eigenvalues --- 0.08049 0.08123 0.08734 0.09377 0.10427 Eigenvalues --- 0.12211 0.15999 0.16000 0.16249 0.18600 Eigenvalues --- 0.21508 0.23362 0.24435 0.25000 0.25000 Eigenvalues --- 0.25485 0.25632 0.27020 0.27178 0.28155 Eigenvalues --- 0.29101 0.30046 0.30329 0.34044 0.34044 Eigenvalues --- 0.34142 0.34142 0.34330 0.34330 0.34506 Eigenvalues --- 0.34506 0.35252 0.35252 0.43388 0.45937 Eigenvalues --- 0.51259 1.06044 1.06045 RFO step: Lambda=-4.08738673D-07 EMin= 3.32978286D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034142 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06484 0.00000 0.00000 0.00001 0.00001 2.06485 R2 2.85916 -0.00001 0.00000 -0.00007 -0.00007 2.85910 R3 2.93927 0.00001 0.00000 0.00009 0.00009 2.93936 R4 2.94707 -0.00001 0.00000 -0.00005 -0.00005 2.94702 R5 2.06484 0.00000 0.00000 0.00001 0.00001 2.06485 R6 2.85916 -0.00001 0.00000 -0.00006 -0.00006 2.85910 R7 2.93929 0.00001 0.00000 0.00007 0.00007 2.93936 R8 2.94702 -0.00001 0.00000 -0.00002 -0.00002 2.94700 R9 2.05268 0.00000 0.00000 -0.00001 -0.00001 2.05267 R10 2.53089 -0.00001 0.00000 -0.00006 -0.00006 2.53084 R11 2.05268 0.00000 0.00000 -0.00001 -0.00001 2.05266 R12 2.06777 -0.00001 0.00000 -0.00002 -0.00002 2.06775 R13 2.07256 0.00000 0.00000 0.00001 0.00001 2.07258 R14 2.94181 0.00000 0.00000 0.00011 0.00011 2.94192 R15 2.07256 0.00000 0.00000 0.00001 0.00001 2.07258 R16 2.06777 -0.00001 0.00000 -0.00002 -0.00002 2.06774 R17 2.62689 0.00001 0.00000 0.00006 0.00006 2.62695 R18 2.62689 0.00001 0.00000 0.00006 0.00006 2.62695 R19 2.07091 -0.00001 0.00000 -0.00003 -0.00003 2.07088 R20 2.90924 -0.00005 0.00000 -0.00026 -0.00026 2.90898 R21 2.87428 -0.00001 0.00000 -0.00005 -0.00005 2.87423 R22 2.07092 -0.00001 0.00000 -0.00003 -0.00003 2.07089 R23 2.87429 -0.00001 0.00000 -0.00005 -0.00005 2.87425 R24 2.26311 -0.00002 0.00000 -0.00002 -0.00002 2.26310 R25 2.26311 -0.00002 0.00000 -0.00002 -0.00002 2.26309 A1 1.96647 -0.00001 0.00000 -0.00023 -0.00023 1.96624 A2 1.94582 0.00001 0.00000 0.00031 0.00031 1.94613 A3 1.91421 0.00000 0.00000 0.00000 0.00000 1.91422 A4 1.88664 0.00002 0.00000 0.00019 0.00019 1.88683 A5 1.88980 -0.00001 0.00000 -0.00010 -0.00010 1.88970 A6 1.85679 -0.00001 0.00000 -0.00018 -0.00018 1.85661 A7 1.96648 -0.00001 0.00000 -0.00024 -0.00024 1.96624 A8 1.94580 0.00001 0.00000 0.00032 0.00032 1.94612 A9 1.91423 0.00000 0.00000 0.00001 0.00001 1.91424 A10 1.88674 0.00002 0.00000 0.00015 0.00015 1.88689 A11 1.88972 -0.00001 0.00000 -0.00006 -0.00006 1.88966 A12 1.85678 -0.00001 0.00000 -0.00019 -0.00019 1.85659 A13 2.11908 -0.00001 0.00000 -0.00010 -0.00010 2.11898 A14 1.99848 0.00000 0.00000 0.00003 0.00003 1.99851 A15 2.16562 0.00001 0.00000 0.00008 0.00008 2.16569 A16 1.99846 0.00000 0.00000 0.00004 0.00004 1.99850 A17 2.11909 -0.00001 0.00000 -0.00010 -0.00010 2.11899 A18 2.16562 0.00001 0.00000 0.00007 0.00007 2.16569 A19 1.90273 0.00000 0.00000 -0.00004 -0.00004 1.90269 A20 1.91117 0.00001 0.00000 0.00006 0.00006 1.91123 A21 1.91084 -0.00001 0.00000 0.00000 0.00000 1.91084 A22 1.86674 0.00000 0.00000 0.00006 0.00006 1.86680 A23 1.93478 0.00000 0.00000 0.00003 0.00003 1.93481 A24 1.93684 0.00000 0.00000 -0.00010 -0.00010 1.93673 A25 1.91088 -0.00001 0.00000 -0.00003 -0.00003 1.91085 A26 1.91111 0.00001 0.00000 0.00006 0.00006 1.91117 A27 1.90277 0.00000 0.00000 -0.00002 -0.00002 1.90274 A28 1.93681 0.00000 0.00000 -0.00009 -0.00009 1.93672 A29 1.93479 0.00000 0.00000 0.00003 0.00003 1.93482 A30 1.86674 0.00000 0.00000 0.00006 0.00006 1.86680 A31 1.94525 -0.00001 0.00000 -0.00001 -0.00001 1.94524 A32 1.90711 0.00001 0.00000 0.00009 0.00009 1.90720 A33 1.91580 0.00001 0.00000 0.00005 0.00005 1.91585 A34 1.96222 -0.00001 0.00000 0.00017 0.00017 1.96240 A35 1.97172 -0.00001 0.00000 -0.00024 -0.00024 1.97148 A36 1.88406 -0.00001 0.00000 -0.00014 -0.00014 1.88391 A37 1.82261 0.00001 0.00000 0.00007 0.00007 1.82268 A38 1.91580 0.00001 0.00000 0.00008 0.00008 1.91587 A39 1.90714 0.00001 0.00000 0.00010 0.00010 1.90725 A40 1.96228 -0.00001 0.00000 0.00013 0.00013 1.96241 A41 1.97168 -0.00001 0.00000 -0.00025 -0.00025 1.97143 A42 1.82260 0.00001 0.00000 0.00007 0.00007 1.82267 A43 1.88402 -0.00001 0.00000 -0.00013 -0.00013 1.88388 A44 1.91701 -0.00001 0.00000 -0.00007 -0.00007 1.91694 A45 2.12119 0.00001 0.00000 0.00005 0.00005 2.12123 A46 2.24498 0.00000 0.00000 0.00002 0.00002 2.24500 A47 1.91701 -0.00001 0.00000 -0.00007 -0.00007 1.91695 A48 2.12119 0.00001 0.00000 0.00004 0.00004 2.12123 A49 2.24498 0.00000 0.00000 0.00002 0.00002 2.24500 D1 0.02716 -0.00001 0.00000 -0.00124 -0.00124 0.02591 D2 -3.11836 0.00001 0.00000 0.00028 0.00028 -3.11808 D3 -2.13096 -0.00003 0.00000 -0.00162 -0.00162 -2.13258 D4 1.00671 -0.00001 0.00000 -0.00010 -0.00010 1.00661 D5 2.14744 -0.00002 0.00000 -0.00146 -0.00146 2.14598 D6 -0.99807 0.00000 0.00000 0.00006 0.00006 -0.99801 D7 -1.00543 0.00000 0.00000 0.00024 0.00024 -1.00519 D8 1.03139 0.00000 0.00000 0.00032 0.00032 1.03171 D9 -3.12468 0.00000 0.00000 0.00023 0.00023 -3.12445 D10 1.16510 0.00001 0.00000 0.00029 0.00029 1.16539 D11 -3.08127 0.00001 0.00000 0.00037 0.00037 -3.08090 D12 -0.95415 0.00001 0.00000 0.00028 0.00028 -0.95388 D13 -3.09169 0.00000 0.00000 0.00018 0.00018 -3.09151 D14 -1.05487 0.00000 0.00000 0.00025 0.00025 -1.05462 D15 1.07225 0.00000 0.00000 0.00016 0.00016 1.07241 D16 -1.01144 -0.00001 0.00000 -0.00043 -0.00043 -1.01187 D17 3.10057 -0.00001 0.00000 -0.00022 -0.00022 3.10035 D18 1.08001 -0.00003 0.00000 -0.00044 -0.00044 1.07957 D19 3.11956 0.00000 0.00000 -0.00009 -0.00009 3.11947 D20 0.94838 0.00000 0.00000 0.00012 0.00012 0.94850 D21 -1.07218 -0.00001 0.00000 -0.00010 -0.00010 -1.07228 D22 1.09528 -0.00001 0.00000 -0.00017 -0.00017 1.09511 D23 -1.07590 -0.00001 0.00000 0.00004 0.00004 -1.07586 D24 -3.09646 -0.00002 0.00000 -0.00018 -0.00018 -3.09664 D25 3.11828 -0.00001 0.00000 -0.00020 -0.00020 3.11808 D26 -0.02709 0.00001 0.00000 0.00121 0.00121 -0.02589 D27 -1.00675 0.00001 0.00000 0.00015 0.00015 -1.00660 D28 2.13106 0.00003 0.00000 0.00156 0.00156 2.13262 D29 0.99803 0.00000 0.00000 -0.00002 -0.00002 0.99801 D30 -2.14735 0.00002 0.00000 0.00139 0.00139 -2.14596 D31 3.12426 0.00000 0.00000 0.00001 0.00001 3.12427 D32 -1.03185 0.00000 0.00000 -0.00009 -0.00009 -1.03194 D33 1.00495 0.00000 0.00000 0.00000 0.00000 1.00495 D34 0.95368 -0.00001 0.00000 -0.00001 -0.00001 0.95367 D35 3.08074 -0.00001 0.00000 -0.00010 -0.00010 3.08064 D36 -1.16564 0.00000 0.00000 -0.00001 -0.00001 -1.16565 D37 -1.07267 0.00000 0.00000 0.00009 0.00009 -1.07258 D38 1.05440 0.00000 0.00000 -0.00001 -0.00001 1.05439 D39 3.09120 0.00000 0.00000 0.00008 0.00008 3.09128 D40 -3.10099 0.00002 0.00000 0.00051 0.00051 -3.10048 D41 1.01105 0.00001 0.00000 0.00070 0.00070 1.01175 D42 -1.08041 0.00003 0.00000 0.00072 0.00072 -1.07969 D43 -0.94883 0.00000 0.00000 0.00018 0.00018 -0.94866 D44 -3.11998 0.00000 0.00000 0.00037 0.00037 -3.11961 D45 1.07175 0.00001 0.00000 0.00039 0.00039 1.07213 D46 1.07551 0.00001 0.00000 0.00023 0.00023 1.07574 D47 -1.09563 0.00001 0.00000 0.00042 0.00042 -1.09521 D48 3.09609 0.00002 0.00000 0.00044 0.00044 3.09652 D49 0.00012 0.00000 0.00000 -0.00010 -0.00010 0.00002 D50 -3.13758 -0.00002 0.00000 -0.00155 -0.00155 -3.13913 D51 3.13767 0.00002 0.00000 0.00147 0.00147 3.13914 D52 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 D53 0.00034 0.00000 0.00000 -0.00020 -0.00020 0.00014 D54 -2.11123 -0.00001 0.00000 -0.00019 -0.00019 -2.11142 D55 2.10022 -0.00001 0.00000 -0.00023 -0.00023 2.09999 D56 -2.09947 0.00001 0.00000 -0.00016 -0.00016 -2.09964 D57 2.07215 0.00000 0.00000 -0.00016 -0.00016 2.07199 D58 0.00041 0.00000 0.00000 -0.00019 -0.00019 0.00022 D59 2.11197 0.00000 0.00000 -0.00019 -0.00019 2.11178 D60 0.00041 0.00000 0.00000 -0.00019 -0.00019 0.00022 D61 -2.07133 0.00000 0.00000 -0.00022 -0.00022 -2.07155 D62 -0.02297 0.00000 0.00000 -0.00023 -0.00023 -0.02320 D63 3.11467 0.00000 0.00000 -0.00024 -0.00024 3.11443 D64 0.02314 0.00000 0.00000 0.00011 0.00011 0.02326 D65 -3.11455 0.00000 0.00000 0.00028 0.00028 -3.11427 D66 0.00031 0.00000 0.00000 -0.00021 -0.00021 0.00010 D67 2.13351 0.00001 0.00000 -0.00019 -0.00019 2.13332 D68 -2.10696 0.00000 0.00000 -0.00044 -0.00044 -2.10740 D69 -2.13287 -0.00001 0.00000 -0.00019 -0.00019 -2.13306 D70 0.00033 0.00000 0.00000 -0.00018 -0.00018 0.00015 D71 2.04304 -0.00001 0.00000 -0.00042 -0.00042 2.04262 D72 2.10752 0.00000 0.00000 0.00006 0.00006 2.10758 D73 -2.04246 0.00001 0.00000 0.00008 0.00008 -2.04239 D74 0.00025 0.00000 0.00000 -0.00017 -0.00017 0.00008 D75 2.08917 0.00001 0.00000 0.00044 0.00044 2.08961 D76 -1.04811 0.00001 0.00000 0.00045 0.00045 -1.04766 D77 -2.08923 0.00001 0.00000 0.00056 0.00056 -2.08867 D78 1.05667 0.00001 0.00000 0.00057 0.00057 1.05724 D79 0.01319 0.00000 0.00000 0.00025 0.00025 0.01344 D80 -3.12409 0.00000 0.00000 0.00026 0.00026 -3.12383 D81 -2.08962 -0.00001 0.00000 -0.00015 -0.00015 -2.08978 D82 1.04771 -0.00001 0.00000 -0.00034 -0.00034 1.04738 D83 -0.01362 0.00000 0.00000 0.00005 0.00005 -0.01358 D84 3.12372 0.00000 0.00000 -0.00014 -0.00014 3.12358 D85 2.08873 -0.00001 0.00000 -0.00027 -0.00027 2.08845 D86 -1.05712 -0.00001 0.00000 -0.00046 -0.00046 -1.05758 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002149 0.001800 NO RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-2.043591D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061169 -1.297224 0.097295 2 6 0 1.061452 1.297152 0.096584 3 1 0 1.034987 -2.389062 0.131022 4 1 0 1.035534 2.389014 0.129719 5 6 0 0.967297 -0.669278 1.470593 6 1 0 0.908050 -1.277772 2.368428 7 6 0 0.967459 0.669983 1.470230 8 1 0 0.908355 1.278978 2.367734 9 6 0 2.360010 -0.778763 -0.583596 10 1 0 3.226812 -1.168202 -0.041126 11 1 0 2.419449 -1.171565 -1.605875 12 6 0 2.360121 0.778032 -0.584130 13 1 0 2.419391 1.170107 -1.606699 14 1 0 3.227090 1.167738 -0.042120 15 8 0 -2.205372 0.000207 0.113250 16 6 0 -0.127296 -0.769826 -0.763768 17 1 0 -0.062254 -1.197495 -1.770637 18 6 0 -0.127171 0.769537 -0.764108 19 1 0 -0.062209 1.196703 -1.771201 20 6 0 -1.479868 -1.148662 -0.180320 21 6 0 -1.479643 1.148834 -0.180714 22 8 0 -1.924131 -2.240798 0.029592 23 8 0 -1.923630 2.241124 0.028974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.594376 0.000000 3 H 1.092673 3.686470 0.000000 4 H 3.686470 1.092672 4.778077 0.000000 5 C 1.512969 2.400753 2.180984 3.340022 0.000000 6 H 2.276372 3.437301 2.501412 4.298068 1.086224 7 C 2.400758 1.512970 3.340030 2.180979 1.339261 8 H 3.437305 2.276376 4.298074 2.501412 2.145702 9 C 1.555442 2.541323 2.204411 3.506832 2.484216 10 H 2.173894 3.284162 2.514802 4.181468 2.763987 11 H 2.182087 3.291973 2.532952 4.195859 3.438851 12 C 2.541319 1.555442 3.506837 2.204399 2.873422 13 H 3.291821 2.182043 4.195704 2.532971 3.868028 14 H 3.284309 2.173930 4.181641 2.514749 3.281705 15 O 3.514808 3.514895 4.026022 4.026182 3.515170 16 C 1.559496 2.534901 2.184829 3.482637 2.490103 17 H 2.182016 3.312475 2.498014 4.204704 3.441592 18 C 2.534891 1.559485 3.482617 2.184837 2.874359 19 H 3.312541 2.182046 4.204760 2.498027 3.879561 20 C 2.560470 3.537935 2.821351 4.351841 2.990642 21 C 3.537826 2.560480 4.351695 2.821441 3.466967 22 O 3.131602 4.629826 2.964566 5.495889 3.592564 23 O 4.629644 3.131512 5.495676 2.964569 4.348122 6 7 8 9 10 6 H 0.000000 7 C 2.145703 0.000000 8 H 2.556751 1.086223 0.000000 9 C 3.327407 2.873371 3.879684 0.000000 10 H 3.345834 3.281432 4.143252 1.094204 0.000000 11 H 4.253315 3.868074 4.906947 1.096760 1.760763 12 C 3.879747 2.484266 3.327472 1.556795 2.198599 13 H 4.906923 3.438854 4.253374 2.201899 2.927565 14 H 4.143574 2.764216 3.346087 2.198611 2.335940 15 O 4.051229 3.515232 4.051327 4.683493 5.558564 16 C 3.337754 2.874419 3.882843 2.493839 3.454121 17 H 4.252033 3.879561 4.919462 2.729792 3.716183 18 C 3.882775 2.490059 3.337705 2.935283 3.940398 19 H 4.919447 3.441587 4.252005 3.343653 4.404951 20 C 3.494987 3.467159 4.253190 3.878674 4.708778 21 C 4.252954 2.990522 3.494862 4.315192 5.247748 22 O 3.797212 4.348492 5.087112 4.568086 5.261908 23 O 5.086658 3.592227 3.796796 5.276792 6.177012 11 12 13 14 15 11 H 0.000000 12 C 2.201911 0.000000 13 H 2.341672 1.096760 0.000000 14 H 2.927448 1.094203 1.760764 0.000000 15 O 5.071234 4.683490 5.071028 5.558679 0.000000 16 C 2.712278 2.935196 3.310512 3.940410 2.383382 17 H 2.487301 3.343412 3.433799 4.404756 3.094588 18 C 3.310849 2.493809 2.712082 3.454113 2.383390 19 H 3.434334 2.729854 2.487188 3.716187 3.094497 20 C 4.151795 4.315173 4.755572 5.247881 1.390122 21 C 4.755865 3.878663 4.151669 4.708811 1.390123 22 O 4.762846 5.276818 5.760027 6.177243 2.260132 23 O 5.760340 4.568048 4.762808 5.261856 2.260131 16 17 18 19 20 16 C 0.000000 17 H 1.095863 0.000000 18 C 1.539363 2.210549 0.000000 19 H 2.210519 2.394198 1.095868 0.000000 20 C 1.520979 2.130990 2.418695 3.168816 0.000000 21 C 2.418687 3.168928 1.520985 2.130977 2.297496 22 O 2.453935 2.792113 3.594600 4.304187 1.197579 23 O 3.594590 4.304349 2.453939 2.792192 3.425110 21 22 23 21 C 0.000000 22 O 3.425113 0.000000 23 O 1.197578 4.481922 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061106 -1.297192 0.097272 2 6 0 1.061274 1.297184 0.096561 3 1 0 1.034973 -2.389032 0.130999 4 1 0 1.035307 2.389045 0.129696 5 6 0 0.967206 -0.669250 1.470570 6 1 0 0.907986 -1.277747 2.368405 7 6 0 0.967309 0.670011 1.470207 8 1 0 0.908178 1.279003 2.367711 9 6 0 2.359924 -0.778674 -0.583619 10 1 0 3.226743 -1.168074 -0.041149 11 1 0 2.419381 -1.171473 -1.605898 12 6 0 2.359966 0.778122 -0.584153 13 1 0 2.419219 1.170199 -1.606722 14 1 0 3.226917 1.167866 -0.042143 15 8 0 -2.205493 0.000094 0.113227 16 6 0 -0.127382 -0.769847 -0.763791 17 1 0 -0.062321 -1.197513 -1.770660 18 6 0 -0.127325 0.769517 -0.764131 19 1 0 -0.062382 1.196685 -1.771224 20 6 0 -1.479937 -1.148743 -0.180343 21 6 0 -1.479815 1.148753 -0.180737 22 8 0 -1.924152 -2.240898 0.029569 23 8 0 -1.923850 2.241024 0.028951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841246 0.8931361 0.6622348 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1642040249 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= 215 RedAO= T EigKep= 8.44D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Endo Cycloaddtion Opt DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 -0.000007 -0.000018 Ang= 0.00 deg. 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) = -612.758290224 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0091 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 0.000027501 -0.000005691 -0.000011428 2 6 0.000026318 0.000005910 -0.000008941 3 1 0.000006502 0.000000345 0.000002058 4 1 0.000003961 -0.000000385 0.000001312 5 6 -0.000007984 0.000005798 0.000001367 6 1 0.000007727 -0.000004903 -0.000003792 7 6 -0.000003292 -0.000006540 0.000000627 8 1 0.000007949 0.000005297 -0.000003858 9 6 -0.000007448 -0.000019515 -0.000008747 10 1 0.000001632 0.000004302 -0.000010954 11 1 -0.000009510 0.000003727 -0.000004068 12 6 -0.000009736 0.000018828 -0.000012267 13 1 -0.000006780 -0.000003934 -0.000004178 14 1 0.000000254 -0.000004900 -0.000008864 15 8 -0.000027023 0.000000118 0.000006460 16 6 -0.000002162 0.000015083 0.000023573 17 1 -0.000011655 0.000000006 -0.000004217 18 6 -0.000012992 -0.000015663 0.000010568 19 1 -0.000007602 0.000001277 -0.000002044 20 6 0.000009617 -0.000020932 0.000001870 21 6 0.000017607 0.000020869 0.000017651 22 8 0.000000210 0.000009714 0.000012248 23 8 -0.000003092 -0.000008810 0.000005625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027501 RMS 0.000010742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012667 RMS 0.000003907 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.23D-07 DEPred=-2.04D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 4.86D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00331 0.00539 0.00735 0.00782 0.01044 Eigenvalues --- 0.01277 0.01641 0.01862 0.01944 0.02779 Eigenvalues --- 0.03052 0.03648 0.04160 0.04422 0.04559 Eigenvalues --- 0.04805 0.04870 0.04927 0.05035 0.05357 Eigenvalues --- 0.05671 0.06423 0.07460 0.07739 0.07755 Eigenvalues --- 0.08080 0.08123 0.08532 0.09721 0.10427 Eigenvalues --- 0.12156 0.15881 0.16000 0.16253 0.18603 Eigenvalues --- 0.21397 0.23363 0.24364 0.25000 0.25067 Eigenvalues --- 0.25486 0.25668 0.26966 0.27335 0.28156 Eigenvalues --- 0.29101 0.30094 0.30335 0.34044 0.34060 Eigenvalues --- 0.34142 0.34230 0.34330 0.34332 0.34506 Eigenvalues --- 0.34509 0.35252 0.35257 0.43331 0.45937 Eigenvalues --- 0.51280 1.05938 1.06045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.10113 -0.10113 Iteration 1 RMS(Cart)= 0.00011306 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R2 2.85910 0.00000 -0.00001 0.00001 0.00000 2.85910 R3 2.93936 -0.00001 0.00001 -0.00004 -0.00003 2.93933 R4 2.94702 0.00001 -0.00001 0.00002 0.00002 2.94704 R5 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R6 2.85910 0.00000 -0.00001 0.00001 0.00000 2.85910 R7 2.93936 -0.00001 0.00001 -0.00003 -0.00003 2.93933 R8 2.94700 0.00001 0.00000 0.00003 0.00003 2.94703 R9 2.05267 0.00000 0.00000 0.00000 0.00000 2.05267 R10 2.53084 0.00000 -0.00001 0.00001 0.00000 2.53084 R11 2.05266 0.00000 0.00000 0.00000 0.00000 2.05267 R12 2.06775 0.00000 0.00000 0.00000 0.00000 2.06774 R13 2.07258 0.00000 0.00000 -0.00001 -0.00001 2.07256 R14 2.94192 0.00001 0.00001 0.00001 0.00003 2.94194 R15 2.07258 0.00000 0.00000 -0.00001 -0.00001 2.07256 R16 2.06774 0.00000 0.00000 0.00000 -0.00001 2.06774 R17 2.62695 0.00001 0.00001 0.00003 0.00004 2.62699 R18 2.62695 0.00001 0.00001 0.00003 0.00004 2.62699 R19 2.07088 0.00001 0.00000 0.00002 0.00002 2.07090 R20 2.90898 0.00000 -0.00003 -0.00001 -0.00004 2.90894 R21 2.87423 0.00000 0.00000 0.00001 0.00000 2.87424 R22 2.07089 0.00000 0.00000 0.00002 0.00001 2.07090 R23 2.87425 0.00000 0.00000 0.00000 0.00000 2.87424 R24 2.26310 -0.00001 0.00000 -0.00001 -0.00001 2.26309 R25 2.26309 -0.00001 0.00000 -0.00001 -0.00001 2.26308 A1 1.96624 0.00000 -0.00002 -0.00001 -0.00004 1.96621 A2 1.94613 0.00000 0.00003 -0.00003 0.00000 1.94614 A3 1.91422 0.00000 0.00000 0.00007 0.00007 1.91428 A4 1.88683 0.00001 0.00002 0.00010 0.00012 1.88696 A5 1.88970 -0.00001 -0.00001 -0.00012 -0.00013 1.88957 A6 1.85661 0.00000 -0.00002 -0.00001 -0.00003 1.85658 A7 1.96624 0.00000 -0.00002 -0.00001 -0.00004 1.96620 A8 1.94612 0.00000 0.00003 -0.00001 0.00002 1.94614 A9 1.91424 0.00000 0.00000 0.00005 0.00005 1.91429 A10 1.88689 0.00001 0.00002 0.00007 0.00009 1.88698 A11 1.88966 -0.00001 -0.00001 -0.00011 -0.00011 1.88955 A12 1.85659 0.00000 -0.00002 0.00001 -0.00001 1.85658 A13 2.11898 -0.00001 -0.00001 -0.00004 -0.00005 2.11893 A14 1.99851 0.00000 0.00000 0.00001 0.00001 1.99852 A15 2.16569 0.00001 0.00001 0.00004 0.00004 2.16574 A16 1.99850 0.00000 0.00000 0.00001 0.00001 1.99851 A17 2.11899 -0.00001 -0.00001 -0.00004 -0.00005 2.11894 A18 2.16569 0.00001 0.00001 0.00004 0.00004 2.16573 A19 1.90269 0.00000 0.00000 0.00005 0.00004 1.90274 A20 1.91123 0.00000 0.00001 -0.00002 -0.00002 1.91121 A21 1.91084 0.00000 0.00000 0.00001 0.00001 1.91085 A22 1.86680 0.00000 0.00001 0.00002 0.00003 1.86683 A23 1.93481 0.00000 0.00000 -0.00003 -0.00002 1.93478 A24 1.93673 0.00000 -0.00001 -0.00003 -0.00004 1.93669 A25 1.91085 0.00000 0.00000 0.00001 0.00001 1.91085 A26 1.91117 0.00000 0.00001 0.00001 0.00002 1.91119 A27 1.90274 0.00000 0.00000 0.00002 0.00001 1.90276 A28 1.93672 0.00000 -0.00001 -0.00002 -0.00003 1.93669 A29 1.93482 0.00000 0.00000 -0.00005 -0.00004 1.93478 A30 1.86680 0.00000 0.00001 0.00003 0.00003 1.86683 A31 1.94524 -0.00001 0.00000 -0.00003 -0.00003 1.94522 A32 1.90720 0.00000 0.00001 0.00001 0.00002 1.90722 A33 1.91585 0.00000 0.00000 0.00002 0.00002 1.91587 A34 1.96240 0.00000 0.00002 0.00008 0.00009 1.96249 A35 1.97148 0.00000 -0.00002 -0.00004 -0.00007 1.97141 A36 1.88391 0.00000 -0.00001 -0.00006 -0.00008 1.88383 A37 1.82268 0.00000 0.00001 0.00000 0.00001 1.82269 A38 1.91587 0.00000 0.00001 0.00000 0.00001 1.91588 A39 1.90725 0.00000 0.00001 -0.00001 0.00001 1.90725 A40 1.96241 0.00000 0.00001 0.00004 0.00005 1.96246 A41 1.97143 0.00000 -0.00003 -0.00002 -0.00004 1.97139 A42 1.82267 0.00000 0.00001 0.00001 0.00002 1.82268 A43 1.88388 0.00000 -0.00001 -0.00002 -0.00004 1.88385 A44 1.91694 0.00000 -0.00001 0.00000 0.00000 1.91694 A45 2.12123 -0.00001 0.00000 -0.00003 -0.00002 2.12121 A46 2.24500 0.00000 0.00000 0.00002 0.00003 2.24503 A47 1.91695 0.00000 -0.00001 0.00000 -0.00001 1.91694 A48 2.12123 -0.00001 0.00000 -0.00002 -0.00002 2.12121 A49 2.24500 0.00001 0.00000 0.00003 0.00003 2.24503 D1 0.02591 0.00000 -0.00013 -0.00008 -0.00021 0.02570 D2 -3.11808 0.00000 0.00003 -0.00008 -0.00005 -3.11813 D3 -2.13258 0.00000 -0.00016 -0.00011 -0.00028 -2.13286 D4 1.00661 -0.00001 -0.00001 -0.00011 -0.00012 1.00650 D5 2.14598 0.00000 -0.00015 -0.00009 -0.00024 2.14575 D6 -0.99801 -0.00001 0.00001 -0.00008 -0.00008 -0.99809 D7 -1.00519 0.00000 0.00002 0.00007 0.00009 -1.00510 D8 1.03171 0.00000 0.00003 0.00011 0.00014 1.03185 D9 -3.12445 0.00000 0.00002 0.00007 0.00009 -3.12436 D10 1.16539 0.00000 0.00003 0.00011 0.00014 1.16552 D11 -3.08090 0.00001 0.00004 0.00015 0.00019 -3.08071 D12 -0.95388 0.00001 0.00003 0.00010 0.00013 -0.95374 D13 -3.09151 0.00000 0.00002 0.00001 0.00003 -3.09148 D14 -1.05462 0.00000 0.00003 0.00005 0.00008 -1.05454 D15 1.07241 0.00000 0.00002 0.00001 0.00003 1.07244 D16 -1.01187 0.00000 -0.00004 -0.00002 -0.00006 -1.01194 D17 3.10035 0.00000 -0.00002 0.00001 -0.00001 3.10034 D18 1.07957 0.00000 -0.00004 -0.00005 -0.00009 1.07948 D19 3.11947 0.00000 -0.00001 0.00003 0.00002 3.11949 D20 0.94850 0.00001 0.00001 0.00006 0.00008 0.94858 D21 -1.07228 0.00000 -0.00001 0.00001 0.00000 -1.07228 D22 1.09511 0.00000 -0.00002 -0.00002 -0.00004 1.09507 D23 -1.07586 0.00000 0.00000 0.00001 0.00002 -1.07584 D24 -3.09664 0.00000 -0.00002 -0.00005 -0.00007 -3.09670 D25 3.11808 0.00000 -0.00002 0.00003 0.00001 3.11809 D26 -0.02589 0.00000 0.00012 0.00007 0.00019 -0.02570 D27 -1.00660 0.00001 0.00002 0.00006 0.00008 -1.00652 D28 2.13262 0.00000 0.00016 0.00010 0.00025 2.13287 D29 0.99801 0.00001 0.00000 0.00005 0.00005 0.99806 D30 -2.14596 0.00000 0.00014 0.00009 0.00023 -2.14573 D31 3.12427 0.00000 0.00000 -0.00002 -0.00002 3.12426 D32 -1.03194 0.00000 -0.00001 -0.00002 -0.00003 -1.03197 D33 1.00495 0.00000 0.00000 0.00002 0.00002 1.00498 D34 0.95367 -0.00001 0.00000 -0.00004 -0.00004 0.95363 D35 3.08064 -0.00001 -0.00001 -0.00005 -0.00006 3.08059 D36 -1.16565 0.00000 0.00000 0.00000 0.00000 -1.16565 D37 -1.07258 0.00000 0.00001 0.00004 0.00005 -1.07254 D38 1.05439 0.00000 0.00000 0.00003 0.00003 1.05442 D39 3.09128 0.00000 0.00001 0.00008 0.00009 3.09137 D40 -3.10048 0.00000 0.00005 0.00000 0.00005 -3.10043 D41 1.01175 0.00000 0.00007 0.00002 0.00009 1.01185 D42 -1.07969 0.00000 0.00007 0.00003 0.00010 -1.07959 D43 -0.94866 -0.00001 0.00002 -0.00006 -0.00004 -0.94870 D44 -3.11961 0.00000 0.00004 -0.00003 0.00000 -3.11960 D45 1.07213 0.00000 0.00004 -0.00003 0.00001 1.07214 D46 1.07574 0.00000 0.00002 -0.00002 0.00000 1.07574 D47 -1.09521 0.00000 0.00004 0.00000 0.00005 -1.09517 D48 3.09652 0.00000 0.00004 0.00001 0.00006 3.09658 D49 0.00002 0.00000 -0.00001 0.00003 0.00002 0.00004 D50 -3.13913 0.00000 -0.00016 -0.00001 -0.00017 -3.13929 D51 3.13914 0.00000 0.00015 0.00003 0.00018 3.13932 D52 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 D53 0.00014 0.00000 -0.00002 -0.00004 -0.00006 0.00008 D54 -2.11142 0.00000 -0.00002 -0.00005 -0.00007 -2.11149 D55 2.09999 0.00000 -0.00002 -0.00004 -0.00006 2.09993 D56 -2.09964 0.00000 -0.00002 -0.00008 -0.00010 -2.09974 D57 2.07199 0.00000 -0.00002 -0.00009 -0.00011 2.07188 D58 0.00022 0.00000 -0.00002 -0.00009 -0.00011 0.00011 D59 2.11178 0.00000 -0.00002 -0.00008 -0.00010 2.11168 D60 0.00022 0.00000 -0.00002 -0.00009 -0.00011 0.00011 D61 -2.07155 0.00000 -0.00002 -0.00008 -0.00010 -2.07165 D62 -0.02320 0.00000 -0.00002 -0.00046 -0.00049 -0.02369 D63 3.11443 0.00000 -0.00002 -0.00023 -0.00025 3.11418 D64 0.02326 0.00000 0.00001 0.00050 0.00051 0.02377 D65 -3.11427 0.00000 0.00003 -0.00021 -0.00019 -3.11445 D66 0.00010 0.00000 -0.00002 0.00000 -0.00002 0.00008 D67 2.13332 0.00000 -0.00002 -0.00002 -0.00004 2.13328 D68 -2.10740 0.00000 -0.00004 -0.00005 -0.00009 -2.10749 D69 -2.13306 0.00000 -0.00002 0.00000 -0.00002 -2.13308 D70 0.00015 0.00000 -0.00002 -0.00002 -0.00004 0.00012 D71 2.04262 0.00000 -0.00004 -0.00005 -0.00009 2.04253 D72 2.10758 0.00000 0.00001 0.00010 0.00011 2.10769 D73 -2.04239 0.00000 0.00001 0.00008 0.00009 -2.04230 D74 0.00008 0.00000 -0.00002 0.00005 0.00003 0.00011 D75 2.08961 0.00000 0.00004 0.00030 0.00034 2.08995 D76 -1.04766 0.00000 0.00005 0.00004 0.00008 -1.04757 D77 -2.08867 0.00000 0.00006 0.00032 0.00037 -2.08830 D78 1.05724 0.00000 0.00006 0.00006 0.00012 1.05736 D79 0.01344 0.00000 0.00002 0.00024 0.00026 0.01370 D80 -3.12383 0.00000 0.00003 -0.00002 0.00000 -3.12383 D81 -2.08978 -0.00001 -0.00002 -0.00035 -0.00036 -2.09014 D82 1.04738 0.00000 -0.00003 0.00043 0.00039 1.04777 D83 -0.01358 0.00000 0.00000 -0.00032 -0.00032 -0.01389 D84 3.12358 0.00000 -0.00001 0.00045 0.00044 3.12402 D85 2.08845 0.00000 -0.00003 -0.00035 -0.00038 2.08808 D86 -1.05758 0.00000 -0.00005 0.00043 0.00038 -1.05720 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000514 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-1.918246D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0927 -DE/DX = 0.0 ! ! R2 R(1,5) 1.513 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5554 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5595 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(2,7) 1.513 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5554 -DE/DX = 0.0 ! ! R8 R(2,18) 1.5595 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,7) 1.3393 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0862 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0942 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0968 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5568 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0968 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0942 -DE/DX = 0.0 ! ! R17 R(15,20) 1.3901 -DE/DX = 0.0 ! ! R18 R(15,21) 1.3901 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0959 -DE/DX = 0.0 ! ! R20 R(16,18) 1.5394 -DE/DX = 0.0 ! ! R21 R(16,20) 1.521 -DE/DX = 0.0 ! ! R22 R(18,19) 1.0959 -DE/DX = 0.0 ! ! R23 R(18,21) 1.521 -DE/DX = 0.0 ! ! R24 R(20,22) 1.1976 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1976 -DE/DX = 0.0 ! ! A1 A(3,1,5) 112.6575 -DE/DX = 0.0 ! ! A2 A(3,1,9) 111.5052 -DE/DX = 0.0 ! ! A3 A(3,1,16) 109.6765 -DE/DX = 0.0 ! ! A4 A(5,1,9) 108.1076 -DE/DX = 0.0 ! ! A5 A(5,1,16) 108.2718 -DE/DX = 0.0 ! ! A6 A(9,1,16) 106.376 -DE/DX = 0.0 ! ! A7 A(4,2,7) 112.6571 -DE/DX = 0.0 ! ! A8 A(4,2,12) 111.5044 -DE/DX = 0.0 ! ! A9 A(4,2,18) 109.6779 -DE/DX = 0.0 ! ! A10 A(7,2,12) 108.1109 -DE/DX = 0.0 ! ! A11 A(7,2,18) 108.2696 -DE/DX = 0.0 ! ! A12 A(12,2,18) 106.3747 -DE/DX = 0.0 ! ! A13 A(1,5,6) 121.4088 -DE/DX = 0.0 ! ! A14 A(1,5,7) 114.506 -DE/DX = 0.0 ! ! A15 A(6,5,7) 124.0851 -DE/DX = 0.0 ! ! A16 A(2,7,5) 114.5056 -DE/DX = 0.0 ! ! A17 A(2,7,8) 121.4092 -DE/DX = 0.0 ! ! A18 A(5,7,8) 124.085 -DE/DX = 0.0 ! ! A19 A(1,9,10) 109.0163 -DE/DX = 0.0 ! ! A20 A(1,9,11) 109.5055 -DE/DX = 0.0 ! ! A21 A(1,9,12) 109.4832 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9597 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.8563 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9666 -DE/DX = 0.0 ! ! A25 A(2,12,9) 109.4835 -DE/DX = 0.0 ! ! A26 A(2,12,13) 109.5021 -DE/DX = 0.0 ! ! A27 A(2,12,14) 109.0192 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.9657 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.8573 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.9598 -DE/DX = 0.0 ! ! A31 A(20,15,21) 111.4541 -DE/DX = 0.0 ! ! A32 A(1,16,17) 109.2743 -DE/DX = 0.0 ! ! A33 A(1,16,18) 109.77 -DE/DX = 0.0 ! ! A34 A(1,16,20) 112.4371 -DE/DX = 0.0 ! ! A35 A(17,16,18) 112.9576 -DE/DX = 0.0 ! ! A36 A(17,16,20) 107.9403 -DE/DX = 0.0 ! ! A37 A(18,16,20) 104.432 -DE/DX = 0.0 ! ! A38 A(2,18,16) 109.7713 -DE/DX = 0.0 ! ! A39 A(2,18,19) 109.2772 -DE/DX = 0.0 ! ! A40 A(2,18,21) 112.438 -DE/DX = 0.0 ! ! A41 A(16,18,19) 112.9548 -DE/DX = 0.0 ! ! A42 A(16,18,21) 104.4312 -DE/DX = 0.0 ! ! A43 A(19,18,21) 107.9386 -DE/DX = 0.0 ! ! A44 A(15,20,16) 109.8328 -DE/DX = 0.0 ! ! A45 A(15,20,22) 121.5378 -DE/DX = 0.0 ! ! A46 A(16,20,22) 128.629 -DE/DX = 0.0 ! ! A47 A(15,21,18) 109.8329 -DE/DX = 0.0 ! ! A48 A(15,21,23) 121.5377 -DE/DX = 0.0 ! ! A49 A(18,21,23) 128.6289 -DE/DX = 0.0 ! ! D1 D(3,1,5,6) 1.4847 -DE/DX = 0.0 ! ! D2 D(3,1,5,7) -178.6528 -DE/DX = 0.0 ! ! D3 D(9,1,5,6) -122.1878 -DE/DX = 0.0 ! ! D4 D(9,1,5,7) 57.6748 -DE/DX = 0.0 ! ! D5 D(16,1,5,6) 122.9558 -DE/DX = 0.0 ! ! D6 D(16,1,5,7) -57.1817 -DE/DX = 0.0 ! ! D7 D(3,1,9,10) -57.5931 -DE/DX = 0.0 ! ! D8 D(3,1,9,11) 59.1124 -DE/DX = 0.0 ! ! D9 D(3,1,9,12) -179.018 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) 66.7719 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) -176.5226 -DE/DX = 0.0 ! ! D12 D(5,1,9,12) -54.653 -DE/DX = 0.0 ! ! D13 D(16,1,9,10) -177.1305 -DE/DX = 0.0 ! ! D14 D(16,1,9,11) -60.425 -DE/DX = 0.0 ! ! D15 D(16,1,9,12) 61.4446 -DE/DX = 0.0 ! ! D16 D(3,1,16,17) -57.9762 -DE/DX = 0.0 ! ! D17 D(3,1,16,18) 177.6367 -DE/DX = 0.0 ! ! D18 D(3,1,16,20) 61.8546 -DE/DX = 0.0 ! ! D19 D(5,1,16,17) 178.7323 -DE/DX = 0.0 ! ! D20 D(5,1,16,18) 54.3452 -DE/DX = 0.0 ! ! D21 D(5,1,16,20) -61.4369 -DE/DX = 0.0 ! ! D22 D(9,1,16,17) 62.7451 -DE/DX = 0.0 ! ! D23 D(9,1,16,18) -61.642 -DE/DX = 0.0 ! ! D24 D(9,1,16,20) -177.4241 -DE/DX = 0.0 ! ! D25 D(4,2,7,5) 178.6527 -DE/DX = 0.0 ! ! D26 D(4,2,7,8) -1.4832 -DE/DX = 0.0 ! ! D27 D(12,2,7,5) -57.6739 -DE/DX = 0.0 ! ! D28 D(12,2,7,8) 122.1902 -DE/DX = 0.0 ! ! D29 D(18,2,7,5) 57.1816 -DE/DX = 0.0 ! ! D30 D(18,2,7,8) -122.9543 -DE/DX = 0.0 ! ! D31 D(4,2,12,9) 179.0076 -DE/DX = 0.0 ! ! D32 D(4,2,12,13) -59.1259 -DE/DX = 0.0 ! ! D33 D(4,2,12,14) 57.5795 -DE/DX = 0.0 ! ! D34 D(7,2,12,9) 54.6414 -DE/DX = 0.0 ! ! D35 D(7,2,12,13) 176.5079 -DE/DX = 0.0 ! ! D36 D(7,2,12,14) -66.7867 -DE/DX = 0.0 ! ! D37 D(18,2,12,9) -61.4545 -DE/DX = 0.0 ! ! D38 D(18,2,12,13) 60.412 -DE/DX = 0.0 ! ! D39 D(18,2,12,14) 177.1174 -DE/DX = 0.0 ! ! D40 D(4,2,18,16) -177.6444 -DE/DX = 0.0 ! ! D41 D(4,2,18,19) 57.9691 -DE/DX = 0.0 ! ! D42 D(4,2,18,21) -61.8619 -DE/DX = 0.0 ! ! D43 D(7,2,18,16) -54.354 -DE/DX = 0.0 ! ! D44 D(7,2,18,19) -178.7404 -DE/DX = 0.0 ! ! D45 D(7,2,18,21) 61.4286 -DE/DX = 0.0 ! ! D46 D(12,2,18,16) 61.6352 -DE/DX = 0.0 ! ! D47 D(12,2,18,19) -62.7512 -DE/DX = 0.0 ! ! D48 D(12,2,18,21) 177.4178 -DE/DX = 0.0 ! ! D49 D(1,5,7,2) 0.0013 -DE/DX = 0.0 ! ! D50 D(1,5,7,8) -179.8586 -DE/DX = 0.0 ! ! D51 D(6,5,7,2) 179.8597 -DE/DX = 0.0 ! ! D52 D(6,5,7,8) -0.0003 -DE/DX = 0.0 ! ! D53 D(1,9,12,2) 0.008 -DE/DX = 0.0 ! ! D54 D(1,9,12,13) -120.9755 -DE/DX = 0.0 ! ! D55 D(1,9,12,14) 120.3207 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) -120.3003 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 118.7162 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0124 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) 120.9962 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0126 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -118.6912 -DE/DX = 0.0 ! ! D62 D(21,15,20,16) -1.3292 -DE/DX = 0.0 ! ! D63 D(21,15,20,22) 178.4437 -DE/DX = 0.0 ! ! D64 D(20,15,21,18) 1.3325 -DE/DX = 0.0 ! ! D65 D(20,15,21,23) -178.4345 -DE/DX = 0.0 ! ! D66 D(1,16,18,2) 0.006 -DE/DX = 0.0 ! ! D67 D(1,16,18,19) 122.2302 -DE/DX = 0.0 ! ! D68 D(1,16,18,21) -120.7451 -DE/DX = 0.0 ! ! D69 D(17,16,18,2) -122.2156 -DE/DX = 0.0 ! ! D70 D(17,16,18,19) 0.0086 -DE/DX = 0.0 ! ! D71 D(17,16,18,21) 117.0334 -DE/DX = 0.0 ! ! D72 D(20,16,18,2) 120.7557 -DE/DX = 0.0 ! ! D73 D(20,16,18,19) -117.0201 -DE/DX = 0.0 ! ! D74 D(20,16,18,21) 0.0047 -DE/DX = 0.0 ! ! D75 D(1,16,20,15) 119.7259 -DE/DX = 0.0 ! ! D76 D(1,16,20,22) -60.0264 -DE/DX = 0.0 ! ! D77 D(17,16,20,15) -119.6721 -DE/DX = 0.0 ! ! D78 D(17,16,20,22) 60.5756 -DE/DX = 0.0 ! ! D79 D(18,16,20,15) 0.7698 -DE/DX = 0.0 ! ! D80 D(18,16,20,22) -178.9825 -DE/DX = 0.0 ! ! D81 D(2,18,21,15) -119.7355 -DE/DX = 0.0 ! ! D82 D(2,18,21,23) 60.0102 -DE/DX = 0.0 ! ! D83 D(16,18,21,15) -0.7778 -DE/DX = 0.0 ! ! D84 D(16,18,21,23) 178.9679 -DE/DX = 0.0 ! ! D85 D(19,18,21,15) 119.6596 -DE/DX = 0.0 ! ! D86 D(19,18,21,23) -60.5946 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061169 -1.297224 0.097295 2 6 0 1.061452 1.297152 0.096584 3 1 0 1.034987 -2.389062 0.131022 4 1 0 1.035534 2.389014 0.129719 5 6 0 0.967297 -0.669278 1.470593 6 1 0 0.908050 -1.277772 2.368428 7 6 0 0.967459 0.669983 1.470230 8 1 0 0.908355 1.278978 2.367734 9 6 0 2.360010 -0.778763 -0.583596 10 1 0 3.226812 -1.168202 -0.041126 11 1 0 2.419449 -1.171565 -1.605875 12 6 0 2.360121 0.778032 -0.584130 13 1 0 2.419391 1.170107 -1.606699 14 1 0 3.227090 1.167738 -0.042120 15 8 0 -2.205372 0.000207 0.113250 16 6 0 -0.127296 -0.769826 -0.763768 17 1 0 -0.062254 -1.197495 -1.770637 18 6 0 -0.127171 0.769537 -0.764108 19 1 0 -0.062209 1.196703 -1.771201 20 6 0 -1.479868 -1.148662 -0.180320 21 6 0 -1.479643 1.148834 -0.180714 22 8 0 -1.924131 -2.240798 0.029592 23 8 0 -1.923630 2.241124 0.028974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.594376 0.000000 3 H 1.092673 3.686470 0.000000 4 H 3.686470 1.092672 4.778077 0.000000 5 C 1.512969 2.400753 2.180984 3.340022 0.000000 6 H 2.276372 3.437301 2.501412 4.298068 1.086224 7 C 2.400758 1.512970 3.340030 2.180979 1.339261 8 H 3.437305 2.276376 4.298074 2.501412 2.145702 9 C 1.555442 2.541323 2.204411 3.506832 2.484216 10 H 2.173894 3.284162 2.514802 4.181468 2.763987 11 H 2.182087 3.291973 2.532952 4.195859 3.438851 12 C 2.541319 1.555442 3.506837 2.204399 2.873422 13 H 3.291821 2.182043 4.195704 2.532971 3.868028 14 H 3.284309 2.173930 4.181641 2.514749 3.281705 15 O 3.514808 3.514895 4.026022 4.026182 3.515170 16 C 1.559496 2.534901 2.184829 3.482637 2.490103 17 H 2.182016 3.312475 2.498014 4.204704 3.441592 18 C 2.534891 1.559485 3.482617 2.184837 2.874359 19 H 3.312541 2.182046 4.204760 2.498027 3.879561 20 C 2.560470 3.537935 2.821351 4.351841 2.990642 21 C 3.537826 2.560480 4.351695 2.821441 3.466967 22 O 3.131602 4.629826 2.964566 5.495889 3.592564 23 O 4.629644 3.131512 5.495676 2.964569 4.348122 6 7 8 9 10 6 H 0.000000 7 C 2.145703 0.000000 8 H 2.556751 1.086223 0.000000 9 C 3.327407 2.873371 3.879684 0.000000 10 H 3.345834 3.281432 4.143252 1.094204 0.000000 11 H 4.253315 3.868074 4.906947 1.096760 1.760763 12 C 3.879747 2.484266 3.327472 1.556795 2.198599 13 H 4.906923 3.438854 4.253374 2.201899 2.927565 14 H 4.143574 2.764216 3.346087 2.198611 2.335940 15 O 4.051229 3.515232 4.051327 4.683493 5.558564 16 C 3.337754 2.874419 3.882843 2.493839 3.454121 17 H 4.252033 3.879561 4.919462 2.729792 3.716183 18 C 3.882775 2.490059 3.337705 2.935283 3.940398 19 H 4.919447 3.441587 4.252005 3.343653 4.404951 20 C 3.494987 3.467159 4.253190 3.878674 4.708778 21 C 4.252954 2.990522 3.494862 4.315192 5.247748 22 O 3.797212 4.348492 5.087112 4.568086 5.261908 23 O 5.086658 3.592227 3.796796 5.276792 6.177012 11 12 13 14 15 11 H 0.000000 12 C 2.201911 0.000000 13 H 2.341672 1.096760 0.000000 14 H 2.927448 1.094203 1.760764 0.000000 15 O 5.071234 4.683490 5.071028 5.558679 0.000000 16 C 2.712278 2.935196 3.310512 3.940410 2.383382 17 H 2.487301 3.343412 3.433799 4.404756 3.094588 18 C 3.310849 2.493809 2.712082 3.454113 2.383390 19 H 3.434334 2.729854 2.487188 3.716187 3.094497 20 C 4.151795 4.315173 4.755572 5.247881 1.390122 21 C 4.755865 3.878663 4.151669 4.708811 1.390123 22 O 4.762846 5.276818 5.760027 6.177243 2.260132 23 O 5.760340 4.568048 4.762808 5.261856 2.260131 16 17 18 19 20 16 C 0.000000 17 H 1.095863 0.000000 18 C 1.539363 2.210549 0.000000 19 H 2.210519 2.394198 1.095868 0.000000 20 C 1.520979 2.130990 2.418695 3.168816 0.000000 21 C 2.418687 3.168928 1.520985 2.130977 2.297496 22 O 2.453935 2.792113 3.594600 4.304187 1.197579 23 O 3.594590 4.304349 2.453939 2.792192 3.425110 21 22 23 21 C 0.000000 22 O 3.425113 0.000000 23 O 1.197578 4.481922 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061106 -1.297192 0.097272 2 6 0 1.061274 1.297184 0.096561 3 1 0 1.034973 -2.389032 0.130999 4 1 0 1.035307 2.389045 0.129696 5 6 0 0.967206 -0.669250 1.470570 6 1 0 0.907986 -1.277747 2.368405 7 6 0 0.967309 0.670011 1.470207 8 1 0 0.908178 1.279003 2.367711 9 6 0 2.359924 -0.778674 -0.583619 10 1 0 3.226743 -1.168074 -0.041149 11 1 0 2.419381 -1.171473 -1.605898 12 6 0 2.359966 0.778122 -0.584153 13 1 0 2.419219 1.170199 -1.606722 14 1 0 3.226917 1.167866 -0.042143 15 8 0 -2.205493 0.000094 0.113227 16 6 0 -0.127382 -0.769847 -0.763791 17 1 0 -0.062321 -1.197513 -1.770660 18 6 0 -0.127325 0.769517 -0.764131 19 1 0 -0.062382 1.196685 -1.771224 20 6 0 -1.479937 -1.148743 -0.180343 21 6 0 -1.479815 1.148753 -0.180737 22 8 0 -1.924152 -2.240898 0.029569 23 8 0 -1.923850 2.241024 0.028951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841246 0.8931361 0.6622348 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.21865 -19.15853 -19.15853 -10.33440 -10.33438 Alpha occ. eigenvalues -- -10.22855 -10.22834 -10.21957 -10.21954 -10.20463 Alpha occ. eigenvalues -- -10.20445 -10.20025 -10.19940 -1.13694 -1.07134 Alpha occ. eigenvalues -- -1.03268 -0.89523 -0.79560 -0.78218 -0.76074 Alpha occ. eigenvalues -- -0.68878 -0.63587 -0.63418 -0.61010 -0.57177 Alpha occ. eigenvalues -- -0.54236 -0.51462 -0.50370 -0.48149 -0.46735 Alpha occ. eigenvalues -- -0.46286 -0.43886 -0.43653 -0.43349 -0.42070 Alpha occ. eigenvalues -- -0.41073 -0.40694 -0.39654 -0.37625 -0.37395 Alpha occ. eigenvalues -- -0.34236 -0.33601 -0.32730 -0.31772 -0.30080 Alpha occ. eigenvalues -- -0.27500 -0.26688 Alpha virt. eigenvalues -- -0.02560 -0.00589 -0.00215 0.06354 0.09581 Alpha virt. eigenvalues -- 0.10798 0.12213 0.12780 0.14502 0.14985 Alpha virt. eigenvalues -- 0.15140 0.16193 0.16719 0.17642 0.18464 Alpha virt. eigenvalues -- 0.19498 0.20692 0.21199 0.22588 0.24758 Alpha virt. eigenvalues -- 0.26470 0.26920 0.31841 0.32122 0.34136 Alpha virt. eigenvalues -- 0.37676 0.40319 0.40976 0.43946 0.47276 Alpha virt. eigenvalues -- 0.49224 0.51614 0.54385 0.54929 0.55523 Alpha virt. eigenvalues -- 0.57420 0.59235 0.59726 0.60798 0.61592 Alpha virt. eigenvalues -- 0.61902 0.65360 0.65418 0.65685 0.67673 Alpha virt. eigenvalues -- 0.68374 0.71094 0.72635 0.72685 0.77111 Alpha virt. eigenvalues -- 0.78409 0.79635 0.81195 0.81532 0.83184 Alpha virt. eigenvalues -- 0.83270 0.83636 0.84135 0.85958 0.86015 Alpha virt. eigenvalues -- 0.86833 0.87099 0.90223 0.92204 0.93313 Alpha virt. eigenvalues -- 0.93732 0.95990 0.96662 0.98317 0.99703 Alpha virt. eigenvalues -- 1.00713 1.03834 1.05288 1.08855 1.09465 Alpha virt. eigenvalues -- 1.15515 1.18944 1.19132 1.22718 1.24561 Alpha virt. eigenvalues -- 1.26240 1.33440 1.33862 1.39565 1.40159 Alpha virt. eigenvalues -- 1.42816 1.50632 1.53335 1.54955 1.60569 Alpha virt. eigenvalues -- 1.63218 1.64029 1.67557 1.68949 1.70050 Alpha virt. eigenvalues -- 1.71023 1.71606 1.72592 1.74025 1.74531 Alpha virt. eigenvalues -- 1.76086 1.78010 1.79772 1.80189 1.82493 Alpha virt. eigenvalues -- 1.84843 1.86179 1.87319 1.90041 1.90880 Alpha virt. eigenvalues -- 1.93897 1.96297 1.98088 1.98460 1.98985 Alpha virt. eigenvalues -- 2.01816 2.02803 2.05566 2.08292 2.10849 Alpha virt. eigenvalues -- 2.12839 2.15296 2.22656 2.24258 2.24370 Alpha virt. eigenvalues -- 2.27134 2.27283 2.35816 2.37468 2.40722 Alpha virt. eigenvalues -- 2.42220 2.43191 2.43853 2.46560 2.49485 Alpha virt. eigenvalues -- 2.52528 2.55825 2.61071 2.61469 2.63918 Alpha virt. eigenvalues -- 2.64663 2.68875 2.70878 2.71006 2.73569 Alpha virt. eigenvalues -- 2.74901 2.81116 2.81366 2.85070 2.87274 Alpha virt. eigenvalues -- 2.93684 2.98162 3.00552 3.14366 3.22836 Alpha virt. eigenvalues -- 4.01591 4.08062 4.13591 4.20160 4.28857 Alpha virt. eigenvalues -- 4.37310 4.43848 4.43931 4.54879 4.59488 Alpha virt. eigenvalues -- 4.60479 4.88950 4.94504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928643 -0.002075 0.372722 -0.000123 0.386733 -0.043106 2 C -0.002075 4.928622 -0.000123 0.372721 -0.049133 0.005372 3 H 0.372722 -0.000123 0.579112 -0.000001 -0.034672 -0.005465 4 H -0.000123 0.372721 -0.000001 0.579111 0.006277 -0.000120 5 C 0.386733 -0.049133 -0.034672 0.006277 4.953932 0.370514 6 H -0.043106 0.005372 -0.005465 -0.000120 0.370514 0.568234 7 C -0.049134 0.386737 0.006277 -0.034673 0.660275 -0.044424 8 H 0.005372 -0.043105 -0.000120 -0.005465 -0.044424 -0.006348 9 C 0.370130 -0.037323 -0.034547 0.004967 -0.037972 0.003147 10 H -0.030741 0.001289 -0.002219 -0.000124 -0.003731 0.000454 11 H -0.034421 0.001057 -0.001828 -0.000141 0.004975 -0.000160 12 C -0.037325 0.370124 0.004967 -0.034549 -0.029245 -0.000127 13 H 0.001055 -0.034427 -0.000141 -0.001827 0.000902 0.000017 14 H 0.001292 -0.030734 -0.000124 -0.002220 0.001975 -0.000011 15 O 0.000154 0.000156 0.000126 0.000126 -0.000171 -0.000021 16 C 0.343027 -0.035845 -0.042531 0.005752 -0.035858 0.003275 17 H -0.024787 0.001755 -0.002318 -0.000150 0.004606 -0.000160 18 C -0.035841 0.343033 0.005753 -0.042525 -0.031764 -0.000146 19 H 0.001756 -0.024783 -0.000150 -0.002318 0.000954 0.000018 20 C -0.026488 0.000980 -0.002827 -0.000063 -0.000100 0.000829 21 C 0.000979 -0.026494 -0.000063 -0.002827 0.001970 -0.000019 22 O 0.000949 -0.000019 0.004521 0.000001 -0.000994 -0.000106 23 O -0.000019 0.000952 0.000001 0.004520 -0.000037 0.000000 7 8 9 10 11 12 1 C -0.049134 0.005372 0.370130 -0.030741 -0.034421 -0.037325 2 C 0.386737 -0.043105 -0.037323 0.001289 0.001057 0.370124 3 H 0.006277 -0.000120 -0.034547 -0.002219 -0.001828 0.004967 4 H -0.034673 -0.005465 0.004967 -0.000124 -0.000141 -0.034549 5 C 0.660275 -0.044424 -0.037972 -0.003731 0.004975 -0.029245 6 H -0.044424 -0.006348 0.003147 0.000454 -0.000160 -0.000127 7 C 4.953913 0.370515 -0.029243 0.001977 0.000902 -0.037968 8 H 0.370515 0.568232 -0.000127 -0.000011 0.000017 0.003147 9 C -0.029243 -0.000127 5.075292 0.371595 0.362643 0.351048 10 H 0.001977 -0.000011 0.371595 0.572869 -0.035074 -0.029842 11 H 0.000902 0.000017 0.362643 -0.035074 0.597735 -0.032368 12 C -0.037968 0.003147 0.351048 -0.029842 -0.032368 5.075296 13 H 0.004974 -0.000160 -0.032368 0.004098 -0.008282 0.362645 14 H -0.003731 0.000454 -0.029842 -0.009699 0.004097 0.371596 15 O -0.000173 -0.000021 -0.000095 0.000001 0.000001 -0.000095 16 C -0.031765 -0.000146 -0.041350 0.004847 -0.005682 -0.023836 17 H 0.000954 0.000018 -0.005648 0.000042 0.004896 0.000270 18 C -0.035859 0.003275 -0.023837 0.000344 0.001310 -0.041352 19 H 0.004606 -0.000160 0.000270 0.000011 -0.000437 -0.005648 20 C 0.001970 -0.000019 0.004051 -0.000107 0.000096 -0.000037 21 C -0.000097 0.000829 -0.000037 0.000009 -0.000015 0.004051 22 O -0.000037 0.000000 0.000058 0.000000 0.000000 -0.000004 23 O -0.000994 -0.000106 -0.000004 0.000000 0.000000 0.000058 13 14 15 16 17 18 1 C 0.001055 0.001292 0.000154 0.343027 -0.024787 -0.035841 2 C -0.034427 -0.030734 0.000156 -0.035845 0.001755 0.343033 3 H -0.000141 -0.000124 0.000126 -0.042531 -0.002318 0.005753 4 H -0.001827 -0.002220 0.000126 0.005752 -0.000150 -0.042525 5 C 0.000902 0.001975 -0.000171 -0.035858 0.004606 -0.031764 6 H 0.000017 -0.000011 -0.000021 0.003275 -0.000160 -0.000146 7 C 0.004974 -0.003731 -0.000173 -0.031765 0.000954 -0.035859 8 H -0.000160 0.000454 -0.000021 -0.000146 0.000018 0.003275 9 C -0.032368 -0.029842 -0.000095 -0.041350 -0.005648 -0.023837 10 H 0.004098 -0.009699 0.000001 0.004847 0.000042 0.000344 11 H -0.008282 0.004097 0.000001 -0.005682 0.004896 0.001310 12 C 0.362645 0.371596 -0.000095 -0.023836 0.000270 -0.041352 13 H 0.597744 -0.035075 0.000001 0.001311 -0.000438 -0.005683 14 H -0.035075 0.572862 0.000001 0.000344 0.000011 0.004846 15 O 0.000001 0.000001 8.318640 -0.092894 0.001672 -0.092895 16 C 0.001311 0.000344 -0.092894 5.434659 0.346903 0.243336 17 H -0.000438 0.000011 0.001672 0.346903 0.549560 -0.027227 18 C -0.005683 0.004846 -0.092895 0.243336 -0.027227 5.434675 19 H 0.004896 0.000042 0.001671 -0.027230 -0.005465 0.346896 20 C -0.000015 0.000009 0.218477 0.293305 -0.026185 -0.041768 21 C 0.000097 -0.000107 0.218478 -0.041769 0.003359 0.293300 22 O 0.000000 0.000000 -0.065083 -0.076030 -0.000818 0.003296 23 O 0.000000 0.000000 -0.065083 0.003296 -0.000043 -0.076034 19 20 21 22 23 1 C 0.001756 -0.026488 0.000979 0.000949 -0.000019 2 C -0.024783 0.000980 -0.026494 -0.000019 0.000952 3 H -0.000150 -0.002827 -0.000063 0.004521 0.000001 4 H -0.002318 -0.000063 -0.002827 0.000001 0.004520 5 C 0.000954 -0.000100 0.001970 -0.000994 -0.000037 6 H 0.000018 0.000829 -0.000019 -0.000106 0.000000 7 C 0.004606 0.001970 -0.000097 -0.000037 -0.000994 8 H -0.000160 -0.000019 0.000829 0.000000 -0.000106 9 C 0.000270 0.004051 -0.000037 0.000058 -0.000004 10 H 0.000011 -0.000107 0.000009 0.000000 0.000000 11 H -0.000437 0.000096 -0.000015 0.000000 0.000000 12 C -0.005648 -0.000037 0.004051 -0.000004 0.000058 13 H 0.004896 -0.000015 0.000097 0.000000 0.000000 14 H 0.000042 0.000009 -0.000107 0.000000 0.000000 15 O 0.001671 0.218477 0.218478 -0.065083 -0.065083 16 C -0.027230 0.293305 -0.041769 -0.076030 0.003296 17 H -0.005465 -0.026185 0.003359 -0.000818 -0.000043 18 C 0.346896 -0.041768 0.293300 0.003296 -0.076034 19 H 0.549561 0.003359 -0.026184 -0.000043 -0.000818 20 C 0.003359 4.354601 -0.018445 0.607683 -0.000100 21 C -0.026184 -0.018445 4.354613 -0.000100 0.607682 22 O -0.000043 0.607683 -0.000100 7.962274 -0.000029 23 O -0.000818 -0.000100 0.607682 -0.000029 7.962273 Mulliken charges: 1 1 C -0.128750 2 C -0.128737 3 H 0.153652 4 H 0.153651 5 C -0.125011 6 H 0.148353 7 C -0.125003 8 H 0.148355 9 C -0.270808 10 H 0.154011 11 H 0.140680 12 C -0.270807 13 H 0.140677 14 H 0.154012 15 O -0.442971 16 C -0.225120 17 H 0.179196 18 C -0.225132 19 H 0.179196 20 C 0.630794 21 C 0.630792 22 O -0.435517 23 O -0.435514 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024902 2 C 0.024914 5 C 0.023343 7 C 0.023352 9 C 0.023883 12 C 0.023882 15 O -0.442971 16 C -0.045924 18 C -0.045936 20 C 0.630794 21 C 0.630792 22 O -0.435517 23 O -0.435514 Electronic spatial extent (au): = 1859.8315 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8100 Y= -0.0004 Z= -1.4364 Tot= 5.0199 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.8089 YY= -82.7040 ZZ= -68.7947 XY= 0.0000 XZ= 2.1852 YZ= 0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7064 YY= -4.6015 ZZ= 9.3078 XY= 0.0000 XZ= 2.1852 YZ= 0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9149 YYY= -0.0011 ZZZ= 0.6278 XYY= 23.7345 XXY= 0.0031 XXZ= -5.4761 XZZ= -7.8022 YZZ= -0.0002 YYZ= 0.5155 XYZ= -0.0037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1266.7733 YYYY= -841.5905 ZZZZ= -330.8822 XXXY= -0.0052 XXXZ= 8.4355 YYYX= 0.0054 YYYZ= 0.0484 ZZZX= 1.3282 ZZZY= 0.0297 XXYY= -381.7474 XXZZ= -262.3468 YYZZ= -174.9705 XXYZ= 0.0169 YYXZ= 5.8012 ZZXY= -0.0018 N-N= 8.301642040249D+02 E-N=-3.087625198431D+03 KE= 6.072025112934D+02 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RB3LYP|6-31G(d)|C10H10O3|AM2912|23 -Jan-2015|0||# opt rb3lyp/6-31g(d) geom=connectivity||Endo Cycloaddtio n Opt DFT||0,1|C,1.0611691963,-1.2972242911,0.0972946776|C,1.061451900 3,1.2971519817,0.0965841039|H,1.0349872483,-2.3890623972,0.131021777|H ,1.0355335165,2.3890139956,0.1297192058|C,0.9672971013,-0.6692780882,1 .4705929225|H,0.9080501007,-1.2777724602,2.3684276468|C,0.9674590992,0 .6699832798,1.4702296394|H,0.9083550239,1.2789780597,2.3677335322|C,2. 360009772,-0.7787630749,-0.5835958336|H,3.2268117068,-1.1682023149,-0. 0411256081|H,2.4194490696,-1.1715649714,-1.6058753001|C,2.360120721,0. 7780320585,-0.5841304388|H,2.4193909795,1.170107132,-1.6066987296|H,3. 2270895498,1.1677378913,-0.0421197001|O,-2.2053724935,0.0002067071,0.1 132497956|C,-0.127296184,-0.7698259986,-0.7637678386|H,-0.062253535,-1 .1974948161,-1.770636714|C,-0.1271707625,0.7695372874,-0.7641083889|H, -0.0622086335,1.1967031776,-1.7712010357|C,-1.4798675003,-1.1486620276 ,-0.1803202615|C,-1.479643315,1.148833515,-0.1807142121|O,-1.924131239 6,-2.2407981085,0.0295918089|O,-1.9236302816,2.2411241631,0.0289744312 ||Version=EM64W-G09RevD.01|State=1-A|HF=-612.7582902|RMSD=8.033e-009|R MSF=1.074e-005|Dipole=1.8923914,-0.0002527,-0.5651167|Quadrupole=-3.49 90677,-3.4210786,6.9201463,0.0000184,1.6246394,0.0011656|PG=C01 [X(C10 H10O3)]||@ ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 0 days 0 hours 4 minutes 1.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 23 15:56:56 2015.