Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10488. 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 14-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercis e 2\endo opt PM6 2.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.15192 0.79577 -0.34431 C -1.75676 0.79577 -0.34431 C -3.1517 3.21195 -0.34599 C -3.84931 2.00374 -0.34499 H -3.70168 -0.15655 -0.34386 H -1.20726 -0.15675 -0.34299 H -3.70183 4.16423 -0.34694 H -4.94891 2.00393 -0.34517 C -1.75688 3.21203 -0.34551 H -1.44855 3.74786 0.52782 H -1.44785 3.74642 -1.21948 C -1.05923 2.00352 -0.34431 H -0.44221 2.0037 0.52987 H -0.44071 2.00266 -1.21743 C -4.88627 0.81457 -2.43645 C -2.54884 1.37594 -2.31307 C -3.21672 2.54173 -2.27878 H -5.49205 0.44231 -1.57554 H -1.4684 1.22997 -2.2771 H -2.79516 3.5454 -2.20873 H -5.42059 0.53578 -3.37645 O -4.69968 2.33648 -2.34996 O -3.47745 0.20376 -2.41206 Add virtual bond connecting atoms H19 and H14 Dist= 3.15D+00. Add virtual bond connecting atoms H20 and H11 Dist= 3.18D+00. The following ModRedundant input section has been read: B 3 17 F B 2 16 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,4) 1.3948 estimate D2E/DX2 ! ! R3 R(1,5) 1.0996 estimate D2E/DX2 ! ! R4 R(2,6) 1.0997 estimate D2E/DX2 ! ! R5 R(2,12) 1.3947 estimate D2E/DX2 ! ! R6 R(2,16) 2.2 Frozen ! ! R7 R(3,4) 1.3951 estimate D2E/DX2 ! ! R8 R(3,7) 1.0998 estimate D2E/DX2 ! ! R9 R(3,9) 1.3948 estimate D2E/DX2 ! ! R10 R(3,17) 2.0467 Frozen ! ! R11 R(4,8) 1.0996 estimate D2E/DX2 ! ! R12 R(9,10) 1.07 estimate D2E/DX2 ! ! R13 R(9,11) 1.07 estimate D2E/DX2 ! ! R14 R(9,12) 1.3954 estimate D2E/DX2 ! ! R15 R(11,20) 1.6835 estimate D2E/DX2 ! ! R16 R(12,13) 1.07 estimate D2E/DX2 ! ! R17 R(12,14) 1.07 estimate D2E/DX2 ! ! R18 R(14,19) 1.6662 estimate D2E/DX2 ! ! R19 R(15,18) 1.1166 estimate D2E/DX2 ! ! R20 R(15,21) 1.1166 estimate D2E/DX2 ! ! R21 R(15,22) 1.5357 estimate D2E/DX2 ! ! R22 R(15,23) 1.5357 estimate D2E/DX2 ! ! R23 R(16,17) 1.344 estimate D2E/DX2 ! ! R24 R(16,19) 1.0909 estimate D2E/DX2 ! ! R25 R(16,23) 1.4987 estimate D2E/DX2 ! ! R26 R(17,20) 1.0909 estimate D2E/DX2 ! ! R27 R(17,22) 1.4988 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.9972 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,6) 119.9808 estimate D2E/DX2 ! ! A5 A(1,2,12) 120.0086 estimate D2E/DX2 ! ! A6 A(6,2,12) 120.0106 estimate D2E/DX2 ! ! A7 A(4,3,7) 119.984 estimate D2E/DX2 ! ! A8 A(4,3,9) 120.0047 estimate D2E/DX2 ! ! A9 A(7,3,9) 120.0113 estimate D2E/DX2 ! ! A10 A(1,4,3) 120.0 estimate D2E/DX2 ! ! A11 A(1,4,8) 120.008 estimate D2E/DX2 ! ! A12 A(3,4,8) 119.992 estimate D2E/DX2 ! ! A13 A(3,9,10) 106.7665 estimate D2E/DX2 ! ! A14 A(3,9,11) 106.7717 estimate D2E/DX2 ! ! A15 A(3,9,12) 119.994 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 106.794 estimate D2E/DX2 ! ! A18 A(11,9,12) 106.7888 estimate D2E/DX2 ! ! A19 A(9,11,20) 100.9054 estimate D2E/DX2 ! ! A20 A(2,12,9) 119.9942 estimate D2E/DX2 ! ! A21 A(2,12,13) 106.771 estimate D2E/DX2 ! ! A22 A(2,12,14) 106.7628 estimate D2E/DX2 ! ! A23 A(9,12,13) 106.7894 estimate D2E/DX2 ! ! A24 A(9,12,14) 106.7975 estimate D2E/DX2 ! ! A25 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! A26 A(12,14,19) 99.3695 estimate D2E/DX2 ! ! A27 A(18,15,21) 107.8319 estimate D2E/DX2 ! ! A28 A(18,15,22) 110.6643 estimate D2E/DX2 ! ! A29 A(18,15,23) 110.6623 estimate D2E/DX2 ! ! A30 A(21,15,22) 110.6696 estimate D2E/DX2 ! ! A31 A(21,15,23) 110.673 estimate D2E/DX2 ! ! A32 A(22,15,23) 106.3677 estimate D2E/DX2 ! ! A33 A(17,16,19) 127.4035 estimate D2E/DX2 ! ! A34 A(17,16,23) 111.8518 estimate D2E/DX2 ! ! A35 A(19,16,23) 120.7447 estimate D2E/DX2 ! ! A36 A(16,17,20) 127.4219 estimate D2E/DX2 ! ! A37 A(16,17,22) 111.8196 estimate D2E/DX2 ! ! A38 A(20,17,22) 120.7585 estimate D2E/DX2 ! ! A39 A(14,19,16) 124.7381 estimate D2E/DX2 ! ! A40 A(11,20,17) 117.185 estimate D2E/DX2 ! ! A41 A(15,22,17) 104.9874 estimate D2E/DX2 ! ! A42 A(15,23,16) 104.9736 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 179.9532 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 0.0323 estimate D2E/DX2 ! ! D3 D(5,1,2,6) -0.052 estimate D2E/DX2 ! ! D4 D(5,1,2,12) -179.9729 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,4,8) 179.9892 estimate D2E/DX2 ! ! D7 D(5,1,4,3) -179.9798 estimate D2E/DX2 ! ! D8 D(5,1,4,8) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,12,9) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,12,13) 121.4291 estimate D2E/DX2 ! ! D11 D(1,2,12,14) -121.5468 estimate D2E/DX2 ! ! D12 D(6,2,12,9) -179.9777 estimate D2E/DX2 ! ! D13 D(6,2,12,13) -58.4918 estimate D2E/DX2 ! ! D14 D(6,2,12,14) 58.5323 estimate D2E/DX2 ! ! D15 D(7,3,4,1) 179.975 estimate D2E/DX2 ! ! D16 D(7,3,4,8) 0.0007 estimate D2E/DX2 ! ! D17 D(9,3,4,1) -0.0376 estimate D2E/DX2 ! ! D18 D(9,3,4,8) 179.9881 estimate D2E/DX2 ! ! D19 D(4,3,9,10) -121.4751 estimate D2E/DX2 ! ! D20 D(4,3,9,11) 121.4987 estimate D2E/DX2 ! ! D21 D(4,3,9,12) 0.0131 estimate D2E/DX2 ! ! D22 D(7,3,9,10) 58.5123 estimate D2E/DX2 ! ! D23 D(7,3,9,11) -58.5139 estimate D2E/DX2 ! ! D24 D(7,3,9,12) -179.9995 estimate D2E/DX2 ! ! D25 D(3,9,11,20) -24.5635 estimate D2E/DX2 ! ! D26 D(10,9,11,20) -139.7849 estimate D2E/DX2 ! ! D27 D(12,9,11,20) 104.9523 estimate D2E/DX2 ! ! D28 D(3,9,12,2) 0.0341 estimate D2E/DX2 ! ! D29 D(3,9,12,13) -121.4428 estimate D2E/DX2 ! ! D30 D(3,9,12,14) 121.507 estimate D2E/DX2 ! ! D31 D(10,9,12,2) 121.5087 estimate D2E/DX2 ! ! D32 D(10,9,12,13) 0.0318 estimate D2E/DX2 ! ! D33 D(10,9,12,14) -117.0184 estimate D2E/DX2 ! ! D34 D(11,9,12,2) -121.443 estimate D2E/DX2 ! ! D35 D(11,9,12,13) 117.0801 estimate D2E/DX2 ! ! D36 D(11,9,12,14) 0.0298 estimate D2E/DX2 ! ! D37 D(9,11,20,17) -46.1506 estimate D2E/DX2 ! ! D38 D(2,12,14,19) 36.7448 estimate D2E/DX2 ! ! D39 D(9,12,14,19) -92.7712 estimate D2E/DX2 ! ! D40 D(13,12,14,19) 151.9667 estimate D2E/DX2 ! ! D41 D(12,14,19,16) 38.0476 estimate D2E/DX2 ! ! D42 D(18,15,22,17) 120.1962 estimate D2E/DX2 ! ! D43 D(21,15,22,17) -120.3261 estimate D2E/DX2 ! ! D44 D(23,15,22,17) -0.057 estimate D2E/DX2 ! ! D45 D(18,15,23,16) -120.2106 estimate D2E/DX2 ! ! D46 D(21,15,23,16) 120.3109 estimate D2E/DX2 ! ! D47 D(22,15,23,16) 0.0439 estimate D2E/DX2 ! ! D48 D(19,16,17,20) -0.0188 estimate D2E/DX2 ! ! D49 D(19,16,17,22) 179.9795 estimate D2E/DX2 ! ! D50 D(23,16,17,20) 179.9769 estimate D2E/DX2 ! ! D51 D(23,16,17,22) -0.0248 estimate D2E/DX2 ! ! D52 D(17,16,19,14) 45.4311 estimate D2E/DX2 ! ! D53 D(23,16,19,14) -134.5642 estimate D2E/DX2 ! ! D54 D(17,16,23,15) -0.0132 estimate D2E/DX2 ! ! D55 D(19,16,23,15) 179.9828 estimate D2E/DX2 ! ! D56 D(16,17,20,11) -37.9918 estimate D2E/DX2 ! ! D57 D(22,17,20,11) 142.01 estimate D2E/DX2 ! ! D58 D(16,17,22,15) 0.0519 estimate D2E/DX2 ! ! D59 D(20,17,22,15) -179.9497 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.151924 0.795766 -0.344308 2 6 0 -1.756764 0.795766 -0.344308 3 6 0 -3.151705 3.211948 -0.345986 4 6 0 -3.849306 2.003742 -0.344990 5 1 0 -3.701683 -0.156551 -0.343858 6 1 0 -1.207256 -0.156747 -0.342993 7 1 0 -3.701827 4.164229 -0.346939 8 1 0 -4.948910 2.003925 -0.345170 9 6 0 -1.756880 3.212026 -0.345507 10 1 0 -1.448545 3.747863 0.527825 11 1 0 -1.447852 3.746422 -1.219477 12 6 0 -1.059226 2.003517 -0.344308 13 1 0 -0.442212 2.003699 0.529873 14 1 0 -0.440711 2.002664 -1.217428 15 6 0 -4.886271 0.814573 -2.436447 16 6 0 -2.548842 1.375942 -2.313066 17 6 0 -3.216717 2.541733 -2.278782 18 1 0 -5.492053 0.442312 -1.575541 19 1 0 -1.468399 1.229971 -2.277101 20 1 0 -2.795157 3.545399 -2.208732 21 1 0 -5.420586 0.535778 -3.376450 22 8 0 -4.699680 2.336475 -2.349958 23 8 0 -3.477454 0.203761 -2.412058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416183 2.789946 0.000000 4 C 1.394829 2.416183 1.395138 0.000000 5 H 1.099610 2.165553 3.413102 2.165331 0.000000 6 H 2.165414 1.099655 3.889601 3.412938 2.494427 7 H 3.413055 3.889707 1.099761 2.165516 4.320781 8 H 2.165365 3.413128 2.165471 1.099604 2.494641 9 C 2.790065 2.416260 1.394825 2.416236 3.889675 10 H 3.518094 3.093621 1.987839 3.093124 4.591395 11 H 3.517975 3.093173 1.987904 3.093322 4.591259 12 C 2.416205 1.394712 2.416356 2.790080 3.412986 13 H 3.092868 1.987798 3.093275 3.517624 4.006774 14 H 3.093480 1.987696 3.093747 3.518475 4.007402 15 C 2.717601 3.764467 3.623003 2.619849 2.593310 16 C 2.139233 2.200000 2.757492 2.441037 2.748701 17 C 2.606681 2.986981 2.046732 2.104555 3.355571 18 H 2.667784 3.948829 3.828828 2.578941 2.254131 19 H 2.599707 2.001843 3.238974 3.162355 3.263039 20 H 3.341234 3.480635 1.925653 2.638460 4.243110 21 H 3.795827 4.762884 4.636099 3.716663 3.553950 22 O 2.965125 3.880358 2.679288 2.203122 3.351957 23 O 2.175323 2.754421 3.663872 2.766040 2.111292 6 7 8 9 10 6 H 0.000000 7 H 4.989362 0.000000 8 H 4.320704 2.494420 0.000000 9 C 3.413316 2.165528 3.412999 0.000000 10 H 4.007808 2.452723 4.006993 1.070000 0.000000 11 H 4.007597 2.452812 4.007257 1.070000 1.747303 12 C 2.165330 3.413506 3.889684 1.395427 1.988700 13 H 2.452491 4.007715 4.590864 1.988642 2.013658 14 H 2.452607 4.008116 4.591807 1.988744 2.665963 15 C 4.342944 4.121789 2.406640 4.462387 5.404540 16 C 2.833757 3.601329 3.166591 2.805298 3.861000 17 C 3.881625 2.569015 2.651147 2.513557 3.529620 18 H 4.498615 4.308949 2.060935 4.809971 5.630344 19 H 2.394150 4.162162 4.055282 2.782591 3.769321 20 H 4.439403 2.161313 3.238465 2.158880 3.056648 21 H 5.237709 5.029684 3.400969 5.456341 6.429460 22 O 4.737203 2.889374 2.047408 3.666673 4.565471 23 O 3.092700 4.472177 3.110916 4.034931 5.031902 11 12 13 14 15 11 H 0.000000 12 C 1.988635 0.000000 13 H 2.666200 1.070000 0.000000 14 H 2.013711 1.070000 1.747303 0.000000 15 C 4.679687 4.520720 5.473823 4.760312 0.000000 16 C 2.833247 2.547315 3.593644 2.457116 2.407059 17 C 2.387946 2.947310 3.984458 3.020477 2.407353 18 H 5.234452 4.858318 5.689605 5.298963 1.116562 19 H 2.729746 2.121670 3.087202 1.666164 3.446708 20 H 1.683528 2.977740 3.925959 2.984314 3.447031 21 H 5.544671 5.510862 6.496026 5.622480 1.116613 22 O 3.720259 4.169701 5.150749 4.419602 1.535735 23 O 4.253467 3.655481 4.594283 3.726258 1.535725 16 17 18 19 20 16 C 0.000000 17 C 1.343987 0.000000 18 H 3.174603 3.174787 0.000000 19 H 1.090852 2.185713 4.159614 0.000000 20 H 2.185887 1.090855 4.159728 2.669488 0.000000 21 H 3.175464 3.175810 1.804749 4.160559 4.161040 22 O 2.355863 1.498792 2.194410 3.416261 2.260233 23 O 1.498709 2.356239 2.194375 2.260005 3.416638 21 22 23 21 H 0.000000 22 O 2.194515 0.000000 23 O 2.194549 2.458895 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 -0.112085 0.834646 1.046866 2 6 0 -1.174381 1.404511 0.344546 3 6 0 -0.934043 -1.370699 0.500260 4 6 0 0.007969 -0.552818 1.124835 5 1 0 0.630528 1.479345 1.538833 6 1 0 -1.269177 2.498393 0.283911 7 1 0 -0.838901 -2.464621 0.561558 8 1 0 0.845261 -1.002128 1.678181 9 6 0 -1.996375 -0.801042 -0.201509 10 1 0 -2.895362 -1.164522 0.250822 11 1 0 -1.931521 -1.162279 -1.206597 12 6 0 -2.116740 0.587019 -0.279064 13 1 0 -3.068837 0.838556 0.139433 14 1 0 -2.105749 0.840758 -1.318485 15 6 0 2.356173 0.109841 0.170670 16 6 0 0.317210 0.552134 -1.029721 17 6 0 0.409873 -0.784785 -0.927923 18 1 0 2.469272 0.201879 1.277670 19 1 0 -0.475592 1.126676 -1.510683 20 1 0 -0.291503 -1.528744 -1.308138 21 1 0 3.376480 0.146420 -0.281501 22 8 0 1.648178 -1.203133 -0.194464 23 8 0 1.478008 1.242811 -0.380381 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2216446 1.2648485 1.0588547 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 395.4371407852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.188212707283 A.U. after 17 cycles NFock= 16 Conv=0.78D-08 -V/T= 1.0050 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.21333 -1.10217 -1.02704 -0.99076 -0.98587 Alpha occ. eigenvalues -- -0.94129 -0.86357 -0.81008 -0.78961 -0.75055 Alpha occ. eigenvalues -- -0.68244 -0.65074 -0.59798 -0.58467 -0.57826 Alpha occ. eigenvalues -- -0.57020 -0.56651 -0.55030 -0.51847 -0.50242 Alpha occ. eigenvalues -- -0.48355 -0.47898 -0.46935 -0.45614 -0.43871 Alpha occ. eigenvalues -- -0.43455 -0.41355 -0.34928 -0.30691 -0.29423 Alpha virt. eigenvalues -- 0.00347 0.04890 0.05326 0.06910 0.07877 Alpha virt. eigenvalues -- 0.10011 0.14532 0.14850 0.14982 0.17788 Alpha virt. eigenvalues -- 0.17882 0.18244 0.18441 0.18532 0.19083 Alpha virt. eigenvalues -- 0.19430 0.20312 0.20714 0.21075 0.21232 Alpha virt. eigenvalues -- 0.21744 0.22594 0.22833 0.23560 0.23996 Alpha virt. eigenvalues -- 0.24571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.117340 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151360 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.133568 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141386 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846002 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853899 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852961 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.840577 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.291360 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844949 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856709 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.281366 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846510 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856470 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.785627 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.050549 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.010069 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.880143 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.806537 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.807851 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.876287 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.442520 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425960 Mulliken charges: 1 1 C -0.117340 2 C -0.151360 3 C -0.133568 4 C -0.141386 5 H 0.153998 6 H 0.146101 7 H 0.147039 8 H 0.159423 9 C -0.291360 10 H 0.155051 11 H 0.143291 12 C -0.281366 13 H 0.153490 14 H 0.143530 15 C 0.214373 16 C -0.050549 17 C -0.010069 18 H 0.119857 19 H 0.193463 20 H 0.192149 21 H 0.123713 22 O -0.442520 23 O -0.425960 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036658 2 C -0.005259 3 C 0.013472 4 C 0.018037 9 C 0.006981 12 C 0.015653 15 C 0.457943 16 C 0.142913 17 C 0.182080 22 O -0.442520 23 O -0.425960 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7482 Y= -0.1789 Z= 0.0442 Tot= 1.7579 N-N= 3.954371407852D+02 E-N=-7.139048773986D+02 KE=-3.778993661992D+01 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 0.042444595 -0.058364977 0.059233882 2 6 -0.084868300 -0.095883762 0.025729791 3 6 -0.124108338 -0.023032700 0.035142426 4 6 -0.030420360 0.058574972 0.076059683 5 1 0.003042288 0.001501719 0.007002012 6 1 -0.002592303 0.003465794 0.001056547 7 1 0.000804126 -0.002445127 0.004481286 8 1 0.002035505 0.001897440 0.011084029 9 6 0.018886480 0.104747608 0.023658587 10 1 0.012273715 0.028465671 0.024816308 11 1 0.017405718 0.032732031 -0.021949195 12 6 0.098656691 -0.039663928 0.021654378 13 1 0.030850785 -0.003804167 0.024777289 14 1 0.036115516 -0.002596307 -0.022877843 15 6 0.027457235 0.014808207 -0.014361473 16 6 -0.019336844 -0.038433738 -0.072800325 17 6 -0.044365252 -0.002740861 -0.063555823 18 1 0.013357198 0.007767011 -0.005006455 19 1 -0.010512469 -0.013721903 -0.032110060 20 1 -0.017373326 0.003203872 -0.035375595 21 1 0.016331253 0.009306317 0.005406961 22 8 0.033244346 -0.040786251 -0.029260589 23 8 -0.019328260 0.055003080 -0.022805821 ------------------------------------------------------------------- Cartesian Forces: Max 0.124108338 RMS 0.039793499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.172577529 RMS 0.037775345 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00263 0.00793 0.00887 0.01245 0.01488 Eigenvalues --- 0.02053 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.02157 0.03648 0.04168 0.04612 Eigenvalues --- 0.05553 0.05871 0.06665 0.06873 0.07583 Eigenvalues --- 0.08245 0.08574 0.09006 0.09482 0.09839 Eigenvalues --- 0.11351 0.11637 0.15558 0.15696 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16640 0.20986 Eigenvalues --- 0.22000 0.22279 0.23205 0.27904 0.28645 Eigenvalues --- 0.31296 0.31695 0.31910 0.31915 0.32224 Eigenvalues --- 0.32767 0.33709 0.33720 0.33725 0.33726 Eigenvalues --- 0.34570 0.36273 0.37230 0.37230 0.40937 Eigenvalues --- 0.41882 0.44596 0.46446 0.46464 0.46481 Eigenvalues --- 0.511921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.56928522D-01 EMin= 2.63168723D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.560 Iteration 1 RMS(Cart)= 0.10906602 RMS(Int)= 0.00368496 Iteration 2 RMS(Cart)= 0.00460097 RMS(Int)= 0.00083659 Iteration 3 RMS(Cart)= 0.00001031 RMS(Int)= 0.00083654 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083654 Iteration 1 RMS(Cart)= 0.00024488 RMS(Int)= 0.00003602 Iteration 2 RMS(Cart)= 0.00002520 RMS(Int)= 0.00003827 Iteration 3 RMS(Cart)= 0.00000611 RMS(Int)= 0.00003947 Iteration 4 RMS(Cart)= 0.00000185 RMS(Int)= 0.00003987 Iteration 5 RMS(Cart)= 0.00000057 RMS(Int)= 0.00004000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.02628 0.00000 -0.02348 -0.02380 2.61267 R2 2.63584 0.03684 0.00000 0.02282 0.02197 2.65782 R3 2.07796 -0.00282 0.00000 -0.00266 -0.00266 2.07530 R4 2.07805 -0.00430 0.00000 -0.00405 -0.00405 2.07399 R5 2.63562 0.12542 0.00000 0.09974 0.10008 2.73571 R6 4.15740 0.14939 0.00000 0.00000 0.00000 4.15740 R7 2.63643 -0.02049 0.00000 -0.01865 -0.01916 2.61727 R8 2.07825 -0.00252 0.00000 -0.00238 -0.00238 2.07587 R9 2.63584 0.13798 0.00000 0.11054 0.11082 2.74665 R10 3.86776 0.17258 0.00000 0.00000 0.00000 3.86776 R11 2.07795 -0.00204 0.00000 -0.00192 -0.00192 2.07603 R12 2.02201 0.03805 0.00000 0.03389 0.03389 2.05590 R13 2.02201 0.03555 0.00000 0.02429 0.02337 2.04538 R14 2.63697 0.14185 0.00000 0.11585 0.11561 2.75258 R15 3.18141 -0.02478 0.00000 -0.06097 -0.06155 3.11986 R16 2.02201 0.03803 0.00000 0.03388 0.03388 2.05588 R17 2.02201 0.04340 0.00000 0.03420 0.03340 2.05541 R18 3.14859 -0.02071 0.00000 -0.05162 -0.05256 3.09603 R19 2.11000 -0.01370 0.00000 -0.01333 -0.01333 2.09667 R20 2.11009 -0.01469 0.00000 -0.01429 -0.01429 2.09580 R21 2.90212 -0.04593 0.00000 -0.04898 -0.04928 2.85284 R22 2.90210 -0.04689 0.00000 -0.05008 -0.05043 2.85167 R23 2.53977 0.05986 0.00000 0.04270 0.04417 2.58394 R24 2.06141 -0.03072 0.00000 -0.03242 -0.03237 2.02904 R25 2.83215 -0.04672 0.00000 -0.04424 -0.04414 2.78801 R26 2.06142 -0.02241 0.00000 -0.02492 -0.02425 2.03717 R27 2.83231 -0.04339 0.00000 -0.04090 -0.04070 2.79160 A1 2.09437 0.00547 0.00000 -0.00459 -0.00647 2.08790 A2 2.09435 -0.00469 0.00000 -0.00034 0.00057 2.09491 A3 2.09447 -0.00078 0.00000 0.00493 0.00581 2.10028 A4 2.09406 -0.02610 0.00000 -0.03180 -0.03230 2.06176 A5 2.09455 0.05109 0.00000 0.06207 0.06093 2.15547 A6 2.09458 -0.02503 0.00000 -0.03036 -0.03102 2.06356 A7 2.09411 -0.02263 0.00000 -0.02824 -0.02875 2.06536 A8 2.09448 0.04416 0.00000 0.05499 0.05328 2.14776 A9 2.09459 -0.02154 0.00000 -0.02676 -0.02748 2.06712 A10 2.09440 0.00385 0.00000 -0.00597 -0.00812 2.08628 A11 2.09453 0.00003 0.00000 0.00562 0.00658 2.10112 A12 2.09426 -0.00389 0.00000 0.00035 0.00134 2.09559 A13 1.86343 0.00168 0.00000 0.00455 0.00481 1.86824 A14 1.86352 0.04127 0.00000 0.03952 0.03945 1.90297 A15 2.09429 -0.05059 0.00000 -0.05065 -0.04981 2.04448 A16 1.91063 -0.02766 0.00000 -0.03735 -0.03683 1.87380 A17 1.86391 0.03048 0.00000 0.03330 0.03297 1.89688 A18 1.86382 0.00301 0.00000 0.00738 0.00737 1.87119 A19 1.76113 0.03593 0.00000 0.00121 -0.00194 1.75919 A20 2.09429 -0.05402 0.00000 -0.05594 -0.05548 2.03882 A21 1.86350 0.00350 0.00000 0.00515 0.00577 1.86927 A22 1.86336 0.04092 0.00000 0.04282 0.04271 1.90608 A23 1.86383 0.03020 0.00000 0.03382 0.03338 1.89721 A24 1.86397 0.00567 0.00000 0.00870 0.00929 1.87326 A25 1.91063 -0.02797 0.00000 -0.03759 -0.03745 1.87318 A26 1.73432 0.04618 0.00000 0.02299 0.01985 1.75417 A27 1.88202 0.01114 0.00000 0.01657 0.01657 1.89860 A28 1.93146 -0.00507 0.00000 -0.00452 -0.00468 1.92678 A29 1.93142 -0.00454 0.00000 -0.00378 -0.00393 1.92749 A30 1.93155 -0.00894 0.00000 -0.01123 -0.01103 1.92052 A31 1.93161 -0.00935 0.00000 -0.01180 -0.01161 1.92000 A32 1.85647 0.01624 0.00000 0.01406 0.01407 1.87053 A33 2.22361 0.01875 0.00000 0.02239 0.02256 2.24617 A34 1.95218 -0.01373 0.00000 -0.01220 -0.01260 1.93958 A35 2.10739 -0.00502 0.00000 -0.01018 -0.01218 2.09521 A36 2.22393 0.02267 0.00000 0.02917 0.02901 2.25295 A37 1.95162 -0.01382 0.00000 -0.01286 -0.01379 1.93783 A38 2.10763 -0.00886 0.00000 -0.01631 -0.01894 2.08869 A39 2.17709 -0.00637 0.00000 -0.02324 -0.02352 2.15357 A40 2.04526 -0.00679 0.00000 -0.01895 -0.01867 2.02659 A41 1.83238 0.00489 0.00000 0.00487 0.00564 1.83801 A42 1.83214 0.00641 0.00000 0.00612 0.00666 1.83880 D1 3.14078 0.00004 0.00000 0.00075 0.00230 -3.14011 D2 0.00056 0.03734 0.00000 0.07504 0.07661 0.07718 D3 -0.00091 -0.00667 0.00000 -0.01310 -0.01252 -0.01343 D4 -3.14112 0.03062 0.00000 0.06119 0.06179 -3.07933 D5 0.00026 0.00401 0.00000 0.00735 0.00752 0.00778 D6 3.14140 -0.00609 0.00000 -0.01234 -0.01333 3.12807 D7 -3.14124 0.01072 0.00000 0.02121 0.02238 -3.11886 D8 -0.00010 0.00062 0.00000 0.00151 0.00153 0.00144 D9 -0.00099 -0.03921 0.00000 -0.07768 -0.07729 -0.07828 D10 2.11934 -0.03350 0.00000 -0.06701 -0.06654 2.05279 D11 -2.12139 -0.04395 0.00000 -0.08680 -0.08578 -2.20717 D12 -3.14120 -0.00191 0.00000 -0.00337 -0.00290 3.13908 D13 -1.02087 0.00380 0.00000 0.00731 0.00784 -1.01303 D14 1.02158 -0.00664 0.00000 -0.01249 -0.01139 1.01019 D15 3.14116 -0.00219 0.00000 -0.00331 -0.00497 3.13619 D16 0.00001 0.00791 0.00000 0.01638 0.01581 0.01583 D17 -0.00066 -0.04342 0.00000 -0.08707 -0.08854 -0.08919 D18 3.14138 -0.03333 0.00000 -0.06737 -0.06776 3.07363 D19 -2.12014 0.03455 0.00000 0.07118 0.07054 -2.04960 D20 2.12055 0.04535 0.00000 0.09262 0.09123 2.21178 D21 0.00023 0.04150 0.00000 0.08438 0.08385 0.08408 D22 1.02123 -0.00670 0.00000 -0.01259 -0.01311 1.00813 D23 -1.02126 0.00411 0.00000 0.00884 0.00758 -1.01368 D24 -3.14158 0.00025 0.00000 0.00061 0.00020 -3.14138 D25 -0.42871 0.00707 0.00000 0.01851 0.01776 -0.41096 D26 -2.43971 -0.00306 0.00000 0.01078 0.01051 -2.42920 D27 1.83176 -0.02657 0.00000 -0.01352 -0.01332 1.81845 D28 0.00060 -0.00022 0.00000 -0.00205 -0.00194 -0.00134 D29 -2.11958 0.00723 0.00000 0.00140 0.00178 -2.11780 D30 2.12070 0.02186 0.00000 0.02386 0.02388 2.14458 D31 2.12073 -0.00746 0.00000 -0.00302 -0.00327 2.11746 D32 0.00056 -0.00002 0.00000 0.00043 0.00045 0.00101 D33 -2.04236 0.01461 0.00000 0.02289 0.02256 -2.01980 D34 -2.11958 -0.02291 0.00000 -0.02611 -0.02586 -2.14545 D35 2.04343 -0.01546 0.00000 -0.02266 -0.02215 2.02129 D36 0.00052 -0.00083 0.00000 -0.00020 -0.00004 0.00048 D37 -0.80548 -0.02125 0.00000 -0.01563 -0.01418 -0.81966 D38 0.64132 -0.01234 0.00000 -0.02263 -0.02231 0.61901 D39 -1.61916 0.02402 0.00000 0.01293 0.01237 -1.60679 D40 2.65232 -0.00041 0.00000 -0.01255 -0.01259 2.63973 D41 0.66406 -0.00105 0.00000 -0.01842 -0.01898 0.64507 D42 2.09782 -0.00173 0.00000 -0.00446 -0.00438 2.09344 D43 -2.10009 0.00314 0.00000 0.00606 0.00617 -2.09392 D44 -0.00099 -0.00328 0.00000 -0.00592 -0.00556 -0.00655 D45 -2.09807 0.00080 0.00000 0.00238 0.00229 -2.09578 D46 2.09982 -0.00413 0.00000 -0.00825 -0.00836 2.09146 D47 0.00077 0.00202 0.00000 0.00336 0.00299 0.00375 D48 -0.00033 0.00704 0.00000 0.01675 0.01694 0.01661 D49 3.14123 -0.03660 0.00000 -0.07678 -0.07751 3.06372 D50 3.14119 0.04125 0.00000 0.08867 0.08975 -3.05225 D51 -0.00043 -0.00239 0.00000 -0.00486 -0.00471 -0.00514 D52 0.79292 -0.00060 0.00000 0.00478 0.00569 0.79861 D53 -2.34859 -0.03754 0.00000 -0.07289 -0.07278 -2.42137 D54 -0.00023 0.00016 0.00000 0.00080 0.00097 0.00074 D55 3.14129 0.03178 0.00000 0.06727 0.06660 -3.07529 D56 -0.66308 -0.00524 0.00000 -0.01457 -0.01494 -0.67802 D57 2.47854 0.04190 0.00000 0.08647 0.08655 2.56509 D58 0.00091 0.00356 0.00000 0.00677 0.00638 0.00729 D59 -3.14071 -0.03677 0.00000 -0.07966 -0.07797 3.06450 Item Value Threshold Converged? Maximum Force 0.140999 0.000450 NO RMS Force 0.031693 0.000300 NO Maximum Displacement 0.556882 0.001800 NO RMS Displacement 0.108486 0.001200 NO Predicted change in Energy=-1.280574D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.202744 0.773166 -0.170938 2 6 0 -1.829146 0.775396 -0.328134 3 6 0 -3.208972 3.180365 -0.319866 4 6 0 -3.903518 1.992574 -0.161825 5 1 0 -3.742616 -0.177634 -0.068126 6 1 0 -1.307306 -0.190103 -0.333025 7 1 0 -3.776526 4.120876 -0.314830 8 1 0 -4.996382 2.004606 -0.050481 9 6 0 -1.758765 3.247476 -0.390300 10 1 0 -1.425124 3.836802 0.461157 11 1 0 -1.473340 3.783843 -1.286045 12 6 0 -1.034589 1.983659 -0.395514 13 1 0 -0.355058 1.967477 0.453933 14 1 0 -0.426594 1.962355 -1.297140 15 6 0 -4.815826 0.838301 -2.549470 16 6 0 -2.513884 1.373546 -2.331469 17 6 0 -3.199326 2.555034 -2.268706 18 1 0 -5.441525 0.434238 -1.727127 19 1 0 -1.452301 1.212542 -2.331494 20 1 0 -2.815991 3.561454 -2.220651 21 1 0 -5.302922 0.602758 -3.517585 22 8 0 -4.653545 2.331946 -2.401952 23 8 0 -3.433952 0.233535 -2.506128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382566 0.000000 3 C 2.411810 2.772700 0.000000 4 C 1.406458 2.410850 1.384997 0.000000 5 H 1.098203 2.153425 3.409443 2.178180 0.000000 6 H 2.132333 1.097511 3.869956 3.396131 2.449706 7 H 3.399573 3.871008 1.098501 2.137570 4.305717 8 H 2.179012 3.408729 2.156341 1.098587 2.516826 9 C 2.873223 2.473863 1.453466 2.495384 3.971251 10 H 3.597964 3.187227 2.054999 3.151462 4.665469 11 H 3.646708 3.177254 2.076080 3.221534 4.725065 12 C 2.493316 1.447674 2.483097 2.878444 3.480198 13 H 3.150581 2.050761 3.196043 3.601576 4.043463 14 H 3.223276 2.077257 3.190648 3.657711 4.133524 15 C 2.874663 3.722708 3.610869 2.804550 2.888074 16 C 2.345821 2.200001 2.791825 2.649836 3.006436 17 C 2.752398 2.968219 2.046731 2.291549 3.550378 18 H 2.747496 3.888812 3.808659 2.691477 2.452135 19 H 2.815156 2.084841 3.317358 3.365171 3.507273 20 H 3.482162 3.509644 1.978041 2.807644 4.412796 21 H 3.954723 4.719060 4.610215 3.892435 3.865531 22 O 3.084160 3.834163 2.672394 2.386605 3.546058 23 O 2.407855 2.759108 3.676161 2.968243 2.491623 6 7 8 9 10 6 H 0.000000 7 H 4.968090 0.000000 8 H 4.301844 2.456934 0.000000 9 C 3.467571 2.199973 3.484589 0.000000 10 H 4.106162 2.492377 4.046306 1.087934 0.000000 11 H 4.089995 2.522205 4.135713 1.082366 1.748669 12 C 2.191694 3.477417 3.976844 1.456603 2.078591 13 H 2.486208 4.115163 4.668800 2.078827 2.153943 14 H 2.517588 4.104410 4.736971 2.061207 2.757212 15 C 4.275507 4.104760 2.763659 4.451040 5.436151 16 C 2.809735 3.634407 3.429859 2.801777 3.879663 17 C 3.855176 2.569563 2.907387 2.466395 3.498982 18 H 4.407391 4.284636 2.339947 4.823291 5.700658 19 H 2.445878 4.234071 4.288460 2.828978 3.832281 20 H 4.462448 2.206294 3.447827 2.136936 3.033550 21 H 5.170590 4.996466 3.752327 5.416225 6.428588 22 O 4.673169 2.885396 2.398771 3.642073 4.569977 23 O 3.069930 4.475551 3.407063 4.045593 5.081702 11 12 13 14 15 11 H 0.000000 12 C 2.055775 0.000000 13 H 2.752682 1.087927 0.000000 14 H 2.100861 1.087676 1.752540 0.000000 15 C 4.630839 4.499903 5.494899 4.700764 0.000000 16 C 2.825805 2.511667 3.573758 2.402772 2.373383 17 C 2.335514 2.919145 3.980936 2.997207 2.374672 18 H 5.211612 4.857467 5.742821 5.260186 1.109511 19 H 2.775787 2.125353 3.087470 1.638348 3.391293 20 H 1.650957 2.998992 3.968672 3.019802 3.394557 21 H 5.455710 5.465609 6.489743 5.527880 1.109049 22 O 3.669736 4.152583 5.173578 4.384555 1.509659 23 O 4.235244 3.643428 4.609566 3.673509 1.509038 16 17 18 19 20 16 C 0.000000 17 C 1.367363 0.000000 18 H 3.133466 3.133454 0.000000 19 H 1.073723 2.204160 4.109127 0.000000 20 H 2.211445 1.078024 4.112964 2.718331 0.000000 21 H 3.127254 3.129887 1.803705 4.075037 4.076854 22 O 2.345559 1.477253 2.162775 3.392048 2.218370 23 O 1.475349 2.345372 2.162747 2.217181 3.396824 21 22 23 21 H 0.000000 22 O 2.157873 0.000000 23 O 2.156947 2.429318 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 -0.197901 0.817085 1.230030 2 6 0 -1.123767 1.395406 0.381617 3 6 0 -0.922522 -1.367086 0.508123 4 6 0 -0.097870 -0.584125 1.298781 5 1 0 0.464071 1.450803 1.835212 6 1 0 -1.179888 2.490914 0.346377 7 1 0 -0.824189 -2.459209 0.573708 8 1 0 0.642063 -1.056659 1.959163 9 6 0 -1.977474 -0.815998 -0.326109 10 1 0 -2.918786 -1.216571 0.044124 11 1 0 -1.850008 -1.174813 -1.339283 12 6 0 -2.082038 0.635315 -0.392811 13 1 0 -3.072940 0.929626 -0.053577 14 1 0 -2.000867 0.918207 -1.439913 15 6 0 2.355648 0.097130 0.123349 16 6 0 0.344197 0.580485 -1.039998 17 6 0 0.414562 -0.780309 -0.926106 18 1 0 2.477792 0.193116 1.221931 19 1 0 -0.386783 1.174016 -1.556012 20 1 0 -0.238080 -1.531668 -1.340417 21 1 0 3.358404 0.113154 -0.350163 22 8 0 1.643682 -1.190015 -0.216402 23 8 0 1.512844 1.227723 -0.413898 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0764395 1.2282270 1.0661920 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 391.3597601547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo opt PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.006755 0.011421 0.003490 Ang= -1.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.867389882350E-01 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 1.0023 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 0.026124306 -0.030571933 0.032366187 2 6 -0.046445797 -0.047892469 0.021133924 3 6 -0.061039958 -0.015937323 0.028861385 4 6 -0.015094164 0.033827800 0.043031419 5 1 0.002232315 0.004414240 -0.000307731 6 1 0.000775596 0.003553225 -0.000985203 7 1 0.003347648 -0.000625559 0.002265616 8 1 0.005030581 0.000028767 0.000926505 9 6 0.007472222 0.051716249 0.027192606 10 1 0.007175851 0.014542435 0.012720222 11 1 0.009764615 0.021930831 -0.012601160 12 6 0.048266688 -0.020799021 0.022210444 13 1 0.016512683 -0.001312592 0.012586244 14 1 0.021002642 -0.003751870 -0.011334662 15 6 0.020720127 0.012328606 -0.004505354 16 6 -0.038247329 -0.019212461 -0.048700847 17 6 -0.036254909 -0.024271138 -0.047553517 18 1 0.011240296 0.006461100 -0.001339846 19 1 -0.004440775 -0.013183162 -0.025989175 20 1 -0.013974774 0.005477639 -0.031102040 21 1 0.011808188 0.006834866 0.002959933 22 8 0.033108650 -0.031116619 -0.014582505 23 8 -0.009084701 0.047558390 -0.007252444 ------------------------------------------------------------------- Cartesian Forces: Max 0.061039958 RMS 0.024272896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098760589 RMS 0.019466282 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.01D-01 DEPred=-1.28D-01 R= 7.92D-01 TightC=F SS= 1.41D+00 RLast= 4.39D-01 DXNew= 5.0454D-01 1.3184D+00 Trust test= 7.92D-01 RLast= 4.39D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.19272643 RMS(Int)= 0.01286873 Iteration 2 RMS(Cart)= 0.01557768 RMS(Int)= 0.00455495 Iteration 3 RMS(Cart)= 0.00013811 RMS(Int)= 0.00455350 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00455350 Iteration 1 RMS(Cart)= 0.00128378 RMS(Int)= 0.00021296 Iteration 2 RMS(Cart)= 0.00014621 RMS(Int)= 0.00022866 Iteration 3 RMS(Cart)= 0.00004060 RMS(Int)= 0.00023845 Iteration 4 RMS(Cart)= 0.00001314 RMS(Int)= 0.00024203 Iteration 5 RMS(Cart)= 0.00000429 RMS(Int)= 0.00024324 Iteration 6 RMS(Cart)= 0.00000140 RMS(Int)= 0.00024364 Iteration 7 RMS(Cart)= 0.00000046 RMS(Int)= 0.00024378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61267 -0.01484 -0.04760 0.00000 -0.04857 2.56410 R2 2.65782 0.01814 0.04395 0.00000 0.04007 2.69789 R3 2.07530 -0.00495 -0.00532 0.00000 -0.00532 2.06999 R4 2.07399 -0.00275 -0.00811 0.00000 -0.00811 2.06589 R5 2.73571 0.05483 0.20017 0.00000 0.20067 2.93637 R6 4.15740 0.08410 0.00000 0.00000 0.00000 4.15740 R7 2.61727 -0.01073 -0.03833 0.00000 -0.04102 2.57625 R8 2.07587 -0.00225 -0.00476 0.00000 -0.00476 2.07110 R9 2.74665 0.05804 0.22163 0.00000 0.22206 2.96871 R10 3.86776 0.09876 0.00000 0.00000 0.00000 3.86776 R11 2.07603 -0.00491 -0.00384 0.00000 -0.00384 2.07219 R12 2.05590 0.02003 0.06778 0.00000 0.06778 2.12368 R13 2.04538 0.02763 0.04674 0.00000 0.04167 2.08705 R14 2.75258 0.06992 0.23121 0.00000 0.22905 2.98164 R15 3.11986 0.00316 -0.12310 0.00000 -0.12546 2.99439 R16 2.05588 0.02016 0.06775 0.00000 0.06775 2.12364 R17 2.05541 0.02479 0.06681 0.00000 0.06169 2.11710 R18 3.09603 0.00224 -0.10513 0.00000 -0.11006 2.98597 R19 2.09667 -0.00968 -0.02665 0.00000 -0.02665 2.07002 R20 2.09580 -0.00922 -0.02859 0.00000 -0.02859 2.06721 R21 2.85284 -0.03774 -0.09855 0.00000 -0.10018 2.75266 R22 2.85167 -0.03752 -0.10086 0.00000 -0.10287 2.74880 R23 2.58394 0.01893 0.08835 0.00000 0.09645 2.68039 R24 2.02904 -0.00446 -0.06474 0.00000 -0.06342 1.96562 R25 2.78801 -0.04328 -0.08829 0.00000 -0.08785 2.70016 R26 2.03717 -0.00159 -0.04849 0.00000 -0.04383 1.99334 R27 2.79160 -0.03991 -0.08141 0.00000 -0.08037 2.71123 A1 2.08790 0.00188 -0.01295 0.00000 -0.02344 2.06446 A2 2.09491 -0.00064 0.00113 0.00000 0.00616 2.10108 A3 2.10028 -0.00132 0.01162 0.00000 0.01633 2.11661 A4 2.06176 -0.00855 -0.06459 0.00000 -0.06636 1.99540 A5 2.15547 0.02101 0.12185 0.00000 0.11510 2.27057 A6 2.06356 -0.01348 -0.06204 0.00000 -0.06565 1.99790 A7 2.06536 -0.00772 -0.05750 0.00000 -0.05930 2.00606 A8 2.14776 0.01911 0.10657 0.00000 0.09696 2.24472 A9 2.06712 -0.01266 -0.05495 0.00000 -0.05905 2.00806 A10 2.08628 0.00042 -0.01624 0.00000 -0.02906 2.05722 A11 2.10112 -0.00040 0.01317 0.00000 0.01870 2.11982 A12 2.09559 -0.00019 0.00268 0.00000 0.00851 2.10410 A13 1.86824 0.00265 0.00962 0.00000 0.01124 1.87947 A14 1.90297 0.01389 0.07891 0.00000 0.07770 1.98068 A15 2.04448 -0.02265 -0.09963 0.00000 -0.09422 1.95026 A16 1.87380 -0.01017 -0.07367 0.00000 -0.07045 1.80335 A17 1.89688 0.01435 0.06594 0.00000 0.06424 1.96111 A18 1.87119 0.00229 0.01474 0.00000 0.01392 1.88511 A19 1.75919 0.01916 -0.00389 0.00000 -0.02102 1.73817 A20 2.03882 -0.02253 -0.11095 0.00000 -0.10737 1.93145 A21 1.86927 0.00346 0.01153 0.00000 0.01517 1.88444 A22 1.90608 0.01148 0.08543 0.00000 0.08366 1.98974 A23 1.89721 0.01374 0.06676 0.00000 0.06464 1.96185 A24 1.87326 0.00488 0.01858 0.00000 0.02149 1.89475 A25 1.87318 -0.01076 -0.07490 0.00000 -0.07408 1.79911 A26 1.75417 0.01950 0.03970 0.00000 0.02230 1.77647 A27 1.89860 0.00974 0.03315 0.00000 0.03315 1.93175 A28 1.92678 -0.00388 -0.00935 0.00000 -0.01052 1.91626 A29 1.92749 -0.00369 -0.00786 0.00000 -0.00904 1.91845 A30 1.92052 -0.00557 -0.02205 0.00000 -0.02070 1.89982 A31 1.92000 -0.00580 -0.02322 0.00000 -0.02185 1.89815 A32 1.87053 0.00893 0.02813 0.00000 0.02839 1.89892 A33 2.24617 0.01114 0.04511 0.00000 0.04478 2.29094 A34 1.93958 -0.00609 -0.02520 0.00000 -0.02756 1.91202 A35 2.09521 -0.00610 -0.02436 0.00000 -0.03518 2.06003 A36 2.25295 0.01242 0.05803 0.00000 0.05566 2.30861 A37 1.93783 -0.00715 -0.02759 0.00000 -0.03291 1.90492 A38 2.08869 -0.00689 -0.03789 0.00000 -0.05167 2.03702 A39 2.15357 -0.00262 -0.04704 0.00000 -0.04709 2.10648 A40 2.02659 -0.00451 -0.03734 0.00000 -0.03407 1.99253 A41 1.83801 0.00179 0.01127 0.00000 0.01563 1.85364 A42 1.83880 0.00251 0.01332 0.00000 0.01632 1.85511 D1 -3.14011 0.00284 0.00461 0.00000 0.01107 -3.12904 D2 0.07718 0.01961 0.15323 0.00000 0.15987 0.23705 D3 -0.01343 -0.00370 -0.02503 0.00000 -0.02239 -0.03581 D4 -3.07933 0.01306 0.12359 0.00000 0.12642 -2.95291 D5 0.00778 0.00249 0.01503 0.00000 0.01640 0.02418 D6 3.12807 -0.00654 -0.02667 0.00000 -0.03065 3.09742 D7 -3.11886 0.00905 0.04477 0.00000 0.05026 -3.06860 D8 0.00144 0.00002 0.00307 0.00000 0.00320 0.00464 D9 -0.07828 -0.01955 -0.15458 0.00000 -0.15376 -0.23204 D10 2.05279 -0.01413 -0.13309 0.00000 -0.13097 1.92183 D11 -2.20717 -0.01904 -0.17156 0.00000 -0.16652 -2.37369 D12 3.13908 -0.00297 -0.00581 0.00000 -0.00477 3.13431 D13 -1.01303 0.00245 0.01568 0.00000 0.01802 -0.99501 D14 1.01019 -0.00246 -0.02279 0.00000 -0.01753 0.99266 D15 3.13619 -0.00416 -0.00994 0.00000 -0.01738 3.11881 D16 0.01583 0.00484 0.03163 0.00000 0.02910 0.04493 D17 -0.08919 -0.02296 -0.17708 0.00000 -0.18301 -0.27220 D18 3.07363 -0.01396 -0.13551 0.00000 -0.13652 2.93710 D19 -2.04960 0.01454 0.14109 0.00000 0.13743 -1.91217 D20 2.21178 0.01802 0.18245 0.00000 0.17443 2.38621 D21 0.08408 0.02001 0.16771 0.00000 0.16544 0.24952 D22 1.00813 -0.00405 -0.02621 0.00000 -0.02835 0.97977 D23 -1.01368 -0.00057 0.01515 0.00000 0.00865 -1.00503 D24 -3.14138 0.00143 0.00041 0.00000 -0.00034 3.14146 D25 -0.41096 0.00203 0.03551 0.00000 0.03170 -0.37926 D26 -2.42920 -0.00277 0.02102 0.00000 0.01987 -2.40933 D27 1.81845 -0.01549 -0.02663 0.00000 -0.02535 1.79310 D28 -0.00134 0.00045 -0.00388 0.00000 -0.00309 -0.00444 D29 -2.11780 0.00075 0.00356 0.00000 0.00487 -2.11293 D30 2.14458 0.00378 0.04776 0.00000 0.04698 2.19156 D31 2.11746 -0.00051 -0.00653 0.00000 -0.00690 2.11056 D32 0.00101 -0.00021 0.00091 0.00000 0.00106 0.00207 D33 -2.01980 0.00282 0.04511 0.00000 0.04317 -1.97663 D34 -2.14545 -0.00394 -0.05173 0.00000 -0.04945 -2.19490 D35 2.02129 -0.00364 -0.04429 0.00000 -0.04149 1.97979 D36 0.00048 -0.00061 -0.00009 0.00000 0.00062 0.00110 D37 -0.81966 -0.00372 -0.02837 0.00000 -0.02043 -0.84010 D38 0.61901 -0.00375 -0.04461 0.00000 -0.04278 0.57624 D39 -1.60679 0.01347 0.02475 0.00000 0.02144 -1.58535 D40 2.63973 0.00045 -0.02518 0.00000 -0.02570 2.61403 D41 0.64507 0.00151 -0.03797 0.00000 -0.03981 0.60526 D42 2.09344 -0.00293 -0.00877 0.00000 -0.00811 2.08532 D43 -2.09392 0.00313 0.01233 0.00000 0.01311 -2.08081 D44 -0.00655 -0.00168 -0.01111 0.00000 -0.00833 -0.01488 D45 -2.09578 0.00217 0.00458 0.00000 0.00394 -2.09184 D46 2.09146 -0.00386 -0.01672 0.00000 -0.01748 2.07398 D47 0.00375 0.00080 0.00597 0.00000 0.00325 0.00700 D48 0.01661 0.00206 0.03389 0.00000 0.03441 0.05102 D49 3.06372 -0.01908 -0.15502 0.00000 -0.15970 2.90402 D50 -3.05225 0.01963 0.17949 0.00000 0.18586 -2.86638 D51 -0.00514 -0.00150 -0.00941 0.00000 -0.00824 -0.01338 D52 0.79861 0.00180 0.01137 0.00000 0.01670 0.81531 D53 -2.42137 -0.01706 -0.14555 0.00000 -0.14454 -2.56590 D54 0.00074 0.00041 0.00194 0.00000 0.00306 0.00380 D55 -3.07529 0.01543 0.13321 0.00000 0.12797 -2.94732 D56 -0.67802 -0.00464 -0.02988 0.00000 -0.03201 -0.71004 D57 2.56509 0.01796 0.17310 0.00000 0.17219 2.73728 D58 0.00729 0.00193 0.01276 0.00000 0.00995 0.01724 D59 3.06450 -0.01575 -0.15595 0.00000 -0.14365 2.92084 Item Value Threshold Converged? Maximum Force 0.069430 0.000450 NO RMS Force 0.015546 0.000300 NO Maximum Displacement 0.943016 0.001800 NO RMS Displacement 0.191725 0.001200 NO Predicted change in Energy=-1.857767D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.273664 0.743302 0.129555 2 6 0 -1.982780 0.748314 -0.288379 3 6 0 -3.323257 3.101230 -0.263116 4 6 0 -3.979993 1.983645 0.159102 5 1 0 -3.767544 -0.198694 0.391479 6 1 0 -1.508423 -0.236593 -0.297181 7 1 0 -3.917098 4.022129 -0.241373 8 1 0 -5.036469 2.033785 0.448542 9 6 0 -1.781311 3.308952 -0.480401 10 1 0 -1.412690 3.998763 0.326573 11 1 0 -1.537148 3.851988 -1.410583 12 6 0 -1.003473 1.936312 -0.498390 13 1 0 -0.214514 1.880568 0.299932 14 1 0 -0.409661 1.875316 -1.446432 15 6 0 -4.677184 0.891224 -2.743179 16 6 0 -2.451433 1.355226 -2.350423 17 6 0 -3.172180 2.571328 -2.234281 18 1 0 -5.339922 0.433985 -2.000461 19 1 0 -1.430990 1.166740 -2.421907 20 1 0 -2.865261 3.580516 -2.231112 21 1 0 -5.068995 0.743170 -3.753737 22 8 0 -4.561900 2.320668 -2.487800 23 8 0 -3.354066 0.292340 -2.662143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356862 0.000000 3 C 2.390914 2.708086 0.000000 4 C 1.427664 2.390636 1.363292 0.000000 5 H 1.095390 2.131762 3.393432 2.204934 0.000000 6 H 2.063582 1.093221 3.799453 3.353551 2.362057 7 H 3.361890 3.802849 1.095981 2.078402 4.270623 8 H 2.207845 3.394187 2.140324 1.096554 2.568539 9 C 3.030136 2.575719 1.570975 2.645677 4.124182 10 H 3.755006 3.356872 2.191705 3.267996 4.813335 11 H 3.879618 3.330273 2.251778 3.452840 4.962873 12 C 2.640332 1.553862 2.606489 3.048640 3.604193 13 H 3.268149 2.180568 3.386934 3.769521 4.117734 14 H 3.459436 2.255199 3.375225 3.916216 4.353712 15 C 3.200679 3.647776 3.587193 3.178474 3.441140 16 C 2.683431 2.200000 2.857526 3.004850 3.415384 17 C 2.989933 2.919689 2.046731 2.593495 3.862913 18 H 2.983634 3.781591 3.768222 2.985727 2.931559 19 H 3.175641 2.243099 3.461690 3.718381 3.903720 20 H 3.713397 3.546033 2.076652 3.083140 4.687700 21 H 4.278221 4.640415 4.559877 4.246766 4.445639 22 O 3.316351 3.736524 2.663218 2.730988 3.907485 23 O 2.829029 2.779045 3.694068 3.348391 3.120367 6 7 8 9 10 6 H 0.000000 7 H 4.893009 0.000000 8 H 4.261200 2.383796 0.000000 9 C 3.560748 2.264364 3.617325 0.000000 10 H 4.282111 2.568106 4.124050 1.123801 0.000000 11 H 4.237568 2.657096 4.359753 1.104419 1.747783 12 C 2.239861 3.592478 4.143819 1.577813 2.258700 13 H 2.552080 4.311429 4.826677 2.259215 2.433739 14 H 2.643523 4.285217 5.002338 2.206797 2.942557 15 C 4.158836 4.079134 3.409049 4.399051 5.453173 16 C 2.763866 3.702518 3.870020 2.786232 3.903022 17 C 3.795374 2.575152 3.310901 2.356841 3.419261 18 H 4.246319 4.241887 2.940929 4.820761 5.791881 19 H 2.547508 4.369062 4.689426 2.912257 3.946496 20 H 4.489033 2.293566 3.779823 2.076941 2.970967 21 H 5.058200 4.941168 4.396123 5.301588 6.373099 22 O 4.545560 2.890878 2.988247 3.569038 4.544692 23 O 3.046180 4.482016 3.942014 4.041473 5.141881 11 12 13 14 15 11 H 0.000000 12 C 2.187857 0.000000 13 H 2.926042 1.123780 0.000000 14 H 2.275905 1.120320 1.757241 0.000000 15 C 4.516830 4.430286 5.491334 4.567465 0.000000 16 C 2.820112 2.421627 3.507730 2.292711 2.307276 17 C 2.234254 2.849535 3.955651 2.955782 2.312308 18 H 5.147017 4.828871 5.801226 5.166417 1.095408 19 H 2.871341 2.115403 3.065579 1.580109 3.273667 20 H 1.584565 3.028529 4.040107 3.090858 3.282921 21 H 5.256335 5.343159 6.425877 5.321166 1.093922 22 O 3.557310 4.094861 5.183137 4.303938 1.456647 23 O 4.187921 3.593016 4.599255 3.557146 1.454603 16 17 18 19 20 16 C 0.000000 17 C 1.418404 0.000000 18 H 3.051971 3.053198 0.000000 19 H 1.040163 2.244952 3.999286 0.000000 20 H 2.266584 1.054831 4.009714 2.814223 0.000000 21 H 3.032415 3.041187 1.800826 3.897212 3.901969 22 O 2.324871 1.434722 2.098188 3.337437 2.128777 23 O 1.428861 2.325927 2.097978 2.126149 3.352137 21 22 23 21 H 0.000000 22 O 2.085244 0.000000 23 O 2.082261 2.367145 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 -0.442779 0.692327 1.544839 2 6 0 -1.043134 1.332833 0.510238 3 6 0 -0.922740 -1.371595 0.437438 4 6 0 -0.390215 -0.734125 1.518463 5 1 0 0.027584 1.263845 2.352306 6 1 0 -1.035955 2.423089 0.590388 7 1 0 -0.836576 -2.464020 0.456399 8 1 0 0.118020 -1.302691 2.306411 9 6 0 -1.891709 -0.799632 -0.658881 10 1 0 -2.899001 -1.273594 -0.505088 11 1 0 -1.621964 -1.102716 -1.686071 12 6 0 -1.956981 0.776261 -0.616527 13 1 0 -2.999008 1.157156 -0.437692 14 1 0 -1.714390 1.170774 -1.636638 15 6 0 2.352120 0.057573 0.120069 16 6 0 0.434198 0.697961 -0.991237 17 6 0 0.447404 -0.719306 -0.936001 18 1 0 2.461237 0.095485 1.209369 19 1 0 -0.147946 1.357435 -1.546342 20 1 0 -0.093050 -1.455060 -1.464437 21 1 0 3.331824 0.058332 -0.366598 22 8 0 1.637592 -1.152839 -0.262259 23 8 0 1.598939 1.212612 -0.343043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8512293 1.1646757 1.0830753 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.6943681797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo opt PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998404 -0.040323 0.038442 0.009258 Ang= -6.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.463380838387E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 1.0012 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 -0.004877745 0.007618077 0.013041767 2 6 0.031894999 0.002047084 0.000901965 3 6 0.022409028 0.019674486 0.008670595 4 6 0.003872407 -0.006181444 0.013728289 5 1 -0.000276798 0.005221163 -0.001799452 6 1 0.007252515 0.002045895 -0.005565151 7 1 0.006669592 0.003767964 -0.003045315 8 1 0.005352309 -0.002582549 -0.002282730 9 6 0.001279114 -0.016491972 0.043890899 10 1 -0.002377072 -0.010627066 -0.003426805 11 1 -0.000151032 0.005172692 0.002677624 12 6 -0.014337460 0.008130023 0.035044675 13 1 -0.009957558 0.003542767 -0.003470413 14 1 -0.001618007 -0.003277365 0.008193249 15 6 -0.004925379 -0.000710978 -0.002531432 16 6 -0.062737468 0.021874033 -0.020420043 17 6 -0.015284286 -0.057909460 -0.033919381 18 1 0.003559451 0.001473808 0.005565175 19 1 0.010801239 -0.011722686 -0.019111994 20 1 -0.006893840 0.012110939 -0.025749504 21 1 0.002731956 0.002207207 -0.004673579 22 8 0.018833273 -0.004289517 -0.005191867 23 8 0.008780762 0.018906898 -0.000526572 ------------------------------------------------------------------- Cartesian Forces: Max 0.062737468 RMS 0.016492069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042465984 RMS 0.010858712 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.00857 0.00982 0.01257 0.01585 Eigenvalues --- 0.02133 0.02158 0.02160 0.02177 0.02193 Eigenvalues --- 0.02209 0.02684 0.03795 0.04392 0.04639 Eigenvalues --- 0.05758 0.05932 0.06667 0.06795 0.06987 Eigenvalues --- 0.07723 0.07917 0.08878 0.09477 0.10204 Eigenvalues --- 0.11571 0.11923 0.15041 0.15344 0.15611 Eigenvalues --- 0.15719 0.15964 0.15988 0.16777 0.21489 Eigenvalues --- 0.21835 0.22069 0.23301 0.27833 0.28639 Eigenvalues --- 0.31249 0.31602 0.31914 0.31927 0.32219 Eigenvalues --- 0.33288 0.33706 0.33715 0.33725 0.33746 Eigenvalues --- 0.34470 0.35925 0.37230 0.37334 0.38302 Eigenvalues --- 0.41196 0.44429 0.44965 0.45816 0.46448 Eigenvalues --- 0.503211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.12023566D-02 EMin= 2.62112913D-03 Quartic linear search produced a step of -0.26219. Iteration 1 RMS(Cart)= 0.11646403 RMS(Int)= 0.00963685 Iteration 2 RMS(Cart)= 0.01705695 RMS(Int)= 0.00131356 Iteration 3 RMS(Cart)= 0.00013308 RMS(Int)= 0.00131176 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00131176 Iteration 1 RMS(Cart)= 0.00049475 RMS(Int)= 0.00009035 Iteration 2 RMS(Cart)= 0.00006836 RMS(Int)= 0.00009749 Iteration 3 RMS(Cart)= 0.00001950 RMS(Int)= 0.00010190 Iteration 4 RMS(Cart)= 0.00000607 RMS(Int)= 0.00010344 Iteration 5 RMS(Cart)= 0.00000190 RMS(Int)= 0.00010394 Iteration 6 RMS(Cart)= 0.00000059 RMS(Int)= 0.00010410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56410 0.00508 0.01274 0.00015 0.01304 2.57713 R2 2.69789 -0.00583 -0.01051 -0.00102 -0.01178 2.68612 R3 2.06999 -0.00480 0.00139 -0.01235 -0.01096 2.05903 R4 2.06589 0.00135 0.00213 0.00086 0.00299 2.06887 R5 2.93637 -0.03907 -0.05261 -0.03555 -0.08812 2.84826 R6 4.15740 0.03432 0.00000 0.00000 0.00000 4.15740 R7 2.57625 0.00402 0.01075 0.00231 0.01266 2.58891 R8 2.07110 -0.00051 0.00125 -0.00238 -0.00114 2.06997 R9 2.96871 -0.04162 -0.05822 -0.03881 -0.09702 2.87169 R10 3.86776 0.04247 0.00000 0.00000 0.00000 3.86776 R11 2.07219 -0.00588 0.00101 -0.01441 -0.01340 2.05879 R12 2.12368 -0.00976 -0.01777 -0.00666 -0.02443 2.09925 R13 2.08705 0.00900 -0.01093 0.02730 0.01473 2.10178 R14 2.98164 -0.02428 -0.06005 -0.00689 -0.06644 2.91520 R15 2.99439 0.03094 0.03289 0.25185 0.28386 3.27825 R16 2.12364 -0.00963 -0.01776 -0.00634 -0.02410 2.09953 R17 2.11710 -0.00540 -0.01617 -0.00172 -0.01826 2.09884 R18 2.98597 0.02419 0.02885 0.21482 0.24235 3.22832 R19 2.07002 0.00100 0.00699 -0.00420 0.00279 2.07281 R20 2.06721 0.00304 0.00749 0.00025 0.00775 2.07496 R21 2.75266 -0.00742 0.02627 -0.04243 -0.01662 2.73605 R22 2.74880 -0.00532 0.02697 -0.03752 -0.01093 2.73787 R23 2.68039 -0.02867 -0.02529 -0.02928 -0.05435 2.62604 R24 1.96562 0.02892 0.01663 0.05509 0.07023 2.03585 R25 2.70016 -0.01796 0.02303 -0.06308 -0.03983 2.66033 R26 1.99334 0.02259 0.01149 0.03728 0.04875 2.04210 R27 2.71123 -0.01560 0.02107 -0.05652 -0.03532 2.67591 A1 2.06446 -0.00095 0.00614 -0.00796 -0.00152 2.06294 A2 2.10108 0.00305 -0.00162 0.01275 0.01033 2.11140 A3 2.11661 -0.00222 -0.00428 -0.00749 -0.01230 2.10431 A4 1.99540 0.01420 0.01740 0.04045 0.05740 2.05280 A5 2.27057 -0.01193 -0.03018 -0.02574 -0.05510 2.21547 A6 1.99790 -0.00298 0.01721 -0.02782 -0.00996 1.98795 A7 2.00606 0.01200 0.01555 0.03026 0.04559 2.05165 A8 2.24472 -0.00804 -0.02542 -0.01540 -0.04071 2.20401 A9 2.00806 -0.00484 0.01548 -0.03494 -0.01872 1.98934 A10 2.05722 0.00001 0.00762 -0.00365 0.00380 2.06102 A11 2.11982 -0.00243 -0.00490 -0.00892 -0.01421 2.10561 A12 2.10410 0.00221 -0.00223 0.00833 0.00556 2.10967 A13 1.87947 0.00159 -0.00295 0.03271 0.03011 1.90958 A14 1.98068 -0.01353 -0.02037 -0.07488 -0.09640 1.88427 A15 1.95026 0.00641 0.02470 -0.01150 0.01245 1.96271 A16 1.80335 0.00701 0.01847 0.02306 0.04287 1.84622 A17 1.96111 -0.00154 -0.01684 0.01923 0.00182 1.96293 A18 1.88511 -0.00026 -0.00365 0.01336 0.00762 1.89273 A19 1.73817 0.01777 0.00551 0.05751 0.05688 1.79506 A20 1.93145 0.01171 0.02815 0.01438 0.04006 1.97151 A21 1.88444 0.00020 -0.00398 0.02486 0.02221 1.90665 A22 1.98974 -0.01739 -0.02194 -0.09898 -0.12233 1.86741 A23 1.96185 -0.00225 -0.01695 0.01783 -0.00058 1.96126 A24 1.89475 -0.00021 -0.00563 0.00855 0.00385 1.89859 A25 1.79911 0.00708 0.01942 0.03372 0.05307 1.85218 A26 1.77647 0.00892 -0.00585 0.00386 -0.00521 1.77127 A27 1.93175 0.00568 -0.00869 0.04716 0.03845 1.97020 A28 1.91626 0.00036 0.00276 -0.00909 -0.00597 1.91029 A29 1.91845 0.00028 0.00237 -0.00937 -0.00677 1.91169 A30 1.89982 0.00002 0.00543 -0.01006 -0.00512 1.89470 A31 1.89815 0.00011 0.00573 -0.00983 -0.00446 1.89369 A32 1.89892 -0.00666 -0.00744 -0.00970 -0.01780 1.88112 A33 2.29094 -0.00608 -0.01174 -0.00560 -0.01913 2.27182 A34 1.91202 0.00418 0.00723 -0.00168 0.00538 1.91740 A35 2.06003 0.00057 0.00922 -0.02052 -0.01249 2.04754 A36 2.30861 -0.00778 -0.01459 -0.02651 -0.04124 2.26736 A37 1.90492 0.00316 0.00863 -0.00301 0.00570 1.91062 A38 2.03702 0.00323 0.01355 -0.00880 0.00246 2.03948 A39 2.10648 0.00952 0.01235 0.04027 0.05168 2.15816 A40 1.99253 0.00558 0.00893 0.01944 0.02655 2.01907 A41 1.85364 -0.00030 -0.00410 0.00655 0.00265 1.85629 A42 1.85511 -0.00040 -0.00428 0.00744 0.00352 1.85864 D1 -3.12904 0.00151 -0.00290 0.04500 0.03951 -3.08953 D2 0.23705 0.00538 -0.04192 0.12234 0.07886 0.31591 D3 -0.03581 -0.00141 0.00587 -0.01804 -0.01382 -0.04963 D4 -2.95291 0.00246 -0.03315 0.05930 0.02552 -2.92738 D5 0.02418 0.00052 -0.00430 0.00927 0.00469 0.02887 D6 3.09742 -0.00295 0.00804 -0.06112 -0.05173 3.04569 D7 -3.06860 0.00332 -0.01318 0.07231 0.05714 -3.01146 D8 0.00464 -0.00015 -0.00084 0.00192 0.00072 0.00536 D9 -0.23204 -0.00692 0.04031 -0.11973 -0.08036 -0.31239 D10 1.92183 -0.00212 0.03434 -0.07183 -0.03767 1.88415 D11 -2.37369 -0.00291 0.04366 -0.06943 -0.02744 -2.40114 D12 3.13431 -0.00483 0.00125 -0.04938 -0.04959 3.08472 D13 -0.99501 -0.00003 -0.00473 -0.00147 -0.00691 -1.00192 D14 0.99266 -0.00082 0.00460 0.00092 0.00332 0.99598 D15 3.11881 -0.00180 0.00456 -0.03409 -0.02756 3.09125 D16 0.04493 0.00182 -0.00763 0.03634 0.02980 0.07473 D17 -0.27220 -0.00652 0.04798 -0.13922 -0.09050 -0.36270 D18 2.93710 -0.00289 0.03579 -0.06879 -0.03314 2.90396 D19 -1.91217 0.00277 -0.03603 0.08920 0.05275 -1.85942 D20 2.38621 0.00056 -0.04573 0.08142 0.03624 2.42245 D21 0.24952 0.00611 -0.04338 0.12861 0.08559 0.33512 D22 0.97977 0.00005 0.00743 -0.00828 -0.00040 0.97938 D23 -1.00503 -0.00216 -0.00227 -0.01607 -0.01691 -1.02194 D24 3.14146 0.00339 0.00009 0.03113 0.03245 -3.10928 D25 -0.37926 -0.00266 -0.00831 0.02085 0.01297 -0.36629 D26 -2.40933 -0.00229 -0.00521 0.00389 0.00025 -2.40908 D27 1.79310 -0.00395 0.00665 -0.03583 -0.02835 1.76475 D28 -0.00444 0.00088 0.00081 -0.00234 -0.00091 -0.00535 D29 -2.11293 -0.00610 -0.00128 -0.05652 -0.05932 -2.17225 D30 2.19156 -0.01332 -0.01232 -0.11214 -0.12621 2.06535 D31 2.11056 0.00647 0.00181 0.04552 0.04935 2.15991 D32 0.00207 -0.00051 -0.00028 -0.00867 -0.00906 -0.00699 D33 -1.97663 -0.00773 -0.01132 -0.06428 -0.07594 -2.05257 D34 -2.19490 0.01394 0.01297 0.09138 0.10714 -2.08776 D35 1.97979 0.00696 0.01088 0.03719 0.04873 2.02852 D36 0.00110 -0.00026 -0.00016 -0.01842 -0.01816 -0.01706 D37 -0.84010 0.00745 0.00536 0.08592 0.09508 -0.74502 D38 0.57624 0.00642 0.01122 -0.01182 -0.00228 0.57395 D39 -1.58535 0.00357 -0.00562 0.03254 0.02428 -1.56107 D40 2.61403 0.00260 0.00674 -0.00926 -0.00579 2.60824 D41 0.60526 0.00579 0.01044 0.01644 0.02728 0.63255 D42 2.08532 -0.00484 0.00213 -0.04042 -0.03836 2.04696 D43 -2.08081 0.00237 -0.00344 0.00562 0.00205 -2.07875 D44 -0.01488 -0.00129 0.00218 -0.01749 -0.01602 -0.03089 D45 -2.09184 0.00440 -0.00103 0.03003 0.02928 -2.06256 D46 2.07398 -0.00282 0.00458 -0.01599 -0.01107 2.06292 D47 0.00700 0.00089 -0.00085 0.00723 0.00740 0.01440 D48 0.05102 -0.00271 -0.00902 -0.00586 -0.01581 0.03521 D49 2.90402 -0.00770 0.04187 -0.17203 -0.12909 2.77493 D50 -2.86638 0.00421 -0.04873 0.14887 0.09831 -2.76807 D51 -0.01338 -0.00078 0.00216 -0.01731 -0.01497 -0.02835 D52 0.81531 -0.00207 -0.00438 0.01068 0.00711 0.82242 D53 -2.56590 -0.00920 0.03790 -0.15258 -0.11226 -2.67817 D54 0.00380 -0.00011 -0.00080 0.00599 0.00436 0.00816 D55 -2.94732 0.00683 -0.03355 0.13567 0.10337 -2.84395 D56 -0.71004 0.00071 0.00839 -0.04702 -0.03695 -0.74699 D57 2.73728 0.00618 -0.04515 0.12857 0.08345 2.82074 D58 0.01724 0.00131 -0.00261 0.02124 0.01915 0.03639 D59 2.92084 -0.00488 0.03766 -0.11932 -0.08583 2.83501 Item Value Threshold Converged? Maximum Force 0.042187 0.000450 NO RMS Force 0.009720 0.000300 NO Maximum Displacement 0.359373 0.001800 NO RMS Displacement 0.118054 0.001200 NO Predicted change in Energy=-3.537871D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.154893 0.765748 0.157642 2 6 0 -1.861034 0.779026 -0.273167 3 6 0 -3.230517 3.118784 -0.276597 4 6 0 -3.869945 1.994120 0.174111 5 1 0 -3.658561 -0.171788 0.391215 6 1 0 -1.335004 -0.179473 -0.329395 7 1 0 -3.804977 4.050996 -0.305470 8 1 0 -4.929851 2.016316 0.425180 9 6 0 -1.727707 3.315736 -0.386386 10 1 0 -1.385651 4.002248 0.417193 11 1 0 -1.519908 3.842960 -1.343400 12 6 0 -0.956871 1.979473 -0.387910 13 1 0 -0.186066 1.935016 0.411001 14 1 0 -0.410001 1.883222 -1.349796 15 6 0 -4.797410 0.880889 -2.879251 16 6 0 -2.632275 1.300146 -2.266563 17 6 0 -3.318987 2.507639 -2.227951 18 1 0 -5.530094 0.456881 -2.181725 19 1 0 -1.574700 1.103832 -2.326782 20 1 0 -2.944641 3.520072 -2.278987 21 1 0 -5.075711 0.735481 -3.931417 22 8 0 -4.660657 2.300684 -2.630742 23 8 0 -3.504493 0.266206 -2.656517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363761 0.000000 3 C 2.393963 2.711081 0.000000 4 C 1.421431 2.390028 1.369991 0.000000 5 H 1.089592 2.139288 3.384827 2.187001 0.000000 6 H 2.107759 1.094801 3.804505 3.376974 2.432746 7 H 3.380819 3.806014 1.095380 2.113045 4.282372 8 H 2.187686 3.381746 2.143749 1.089462 2.530836 9 C 2.972417 2.542733 1.519632 2.578761 4.061487 10 H 3.697637 3.330428 2.159950 3.203651 4.752827 11 H 3.794145 3.263350 2.142121 3.353166 4.868359 12 C 2.569447 1.507233 2.545562 2.966830 3.540351 13 H 3.200830 2.147073 3.338080 3.691961 4.061679 14 H 3.324989 2.117517 3.260932 3.782302 4.219873 15 C 3.454538 3.927384 3.773213 3.379718 3.619537 16 C 2.536824 2.200001 2.761395 2.823175 3.206811 17 C 2.958405 2.989132 2.046731 2.517371 3.762269 18 H 3.348076 4.148297 4.000412 3.266368 3.243128 19 H 2.963726 2.098766 3.317381 3.509306 3.654749 20 H 3.683431 3.565228 2.062116 3.033547 4.611886 21 H 4.517838 4.870199 4.737361 4.460202 4.638599 22 O 3.521141 3.963772 2.873427 2.930257 4.031072 23 O 2.879453 2.940118 3.725089 3.336420 3.082896 6 7 8 9 10 6 H 0.000000 7 H 4.898797 0.000000 8 H 4.279462 2.437030 0.000000 9 C 3.517662 2.205040 3.549768 0.000000 10 H 4.248147 2.525421 4.062676 1.110874 0.000000 11 H 4.152392 2.518356 4.253494 1.112214 1.772874 12 C 2.192591 3.522742 4.055495 1.542656 2.218932 13 H 2.517798 4.252907 4.744503 2.217853 2.390082 14 H 2.480234 4.161216 4.857705 2.171774 2.926502 15 C 4.428814 4.202244 3.496570 4.643913 5.678866 16 C 2.761305 3.576072 3.610711 2.901018 4.007240 17 C 3.842041 2.512782 3.142512 2.564479 3.601171 18 H 4.629780 4.406135 3.096463 5.084725 6.041556 19 H 2.386186 4.212554 4.434293 2.946364 3.995742 20 H 4.480901 2.217392 3.676256 2.259340 3.151560 21 H 5.273007 5.074928 4.543320 5.516710 6.572573 22 O 4.744191 3.033590 3.080907 3.830098 4.786531 23 O 3.212602 4.465686 3.819868 4.196438 5.281590 11 12 13 14 15 11 H 0.000000 12 C 2.168538 0.000000 13 H 2.915014 1.111025 0.000000 14 H 2.252222 1.110656 1.775736 0.000000 15 C 4.677042 4.707803 5.762069 4.753237 0.000000 16 C 2.924977 2.607259 3.681894 2.473649 2.288881 17 C 2.408776 3.040445 4.136081 3.102137 2.292649 18 H 5.315064 5.142998 6.120927 5.379769 1.096882 19 H 2.910818 2.215330 3.180351 1.708354 3.277314 20 H 1.734775 3.146562 4.166315 3.157067 3.279994 21 H 5.384979 5.573940 6.648618 5.454442 1.098021 22 O 3.728292 4.341832 5.422903 4.459055 1.447853 23 O 4.296048 3.817361 4.817318 3.728021 1.448821 16 17 18 19 20 16 C 0.000000 17 C 1.389642 0.000000 18 H 3.019214 3.016079 0.000000 19 H 1.077325 2.241200 4.010577 0.000000 20 H 2.241830 1.080630 4.009634 2.777992 0.000000 21 H 3.010145 3.021327 1.829072 3.868800 3.876330 22 O 2.290859 1.416032 2.087378 3.323849 2.134326 23 O 1.407786 2.289564 2.089222 2.129423 3.323193 21 22 23 21 H 0.000000 22 O 2.076990 0.000000 23 O 2.077094 2.340189 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 -0.613439 0.899307 1.363488 2 6 0 -1.210323 1.370242 0.231325 3 6 0 -0.955139 -1.313672 0.516714 4 6 0 -0.494406 -0.507962 1.524400 5 1 0 -0.153988 1.579773 2.079785 6 1 0 -1.252326 2.455533 0.093594 7 1 0 -0.815351 -2.394373 0.628072 8 1 0 0.053279 -0.926003 2.368326 9 6 0 -1.963391 -0.928297 -0.552956 10 1 0 -2.935709 -1.420850 -0.338408 11 1 0 -1.616173 -1.352975 -1.520483 12 6 0 -2.099095 0.600182 -0.711460 13 1 0 -3.147902 0.946368 -0.590892 14 1 0 -1.798364 0.880797 -1.743144 15 6 0 2.511195 0.121022 0.112580 16 6 0 0.501772 0.563402 -0.890165 17 6 0 0.592698 -0.813450 -0.725497 18 1 0 2.665971 0.247097 1.191144 19 1 0 -0.121749 1.144776 -1.548841 20 1 0 0.077113 -1.609247 -1.243802 21 1 0 3.449432 0.133003 -0.457697 22 8 0 1.838020 -1.136855 -0.134119 23 8 0 1.659047 1.183286 -0.381911 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9862803 1.0841326 0.9856318 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4559137923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo opt PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997657 0.064609 0.015647 -0.016158 Ang= 7.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.193301754005E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 1.0005 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 -0.001062099 0.000331699 0.012972268 2 6 0.005660090 -0.013285767 0.017978134 3 6 -0.005742549 0.011469531 0.019679147 4 6 -0.001844751 0.000211243 0.015707427 5 1 -0.000542893 0.002009212 -0.000675438 6 1 0.001284943 0.000582919 -0.003470514 7 1 0.001249636 0.001864442 -0.000218017 8 1 0.002036793 -0.001162455 -0.000339780 9 6 0.000704119 -0.003092676 0.010365786 10 1 -0.000321125 -0.004595699 -0.000161296 11 1 0.004176066 0.004631278 0.002548433 12 6 -0.000267078 0.003595244 0.009829832 13 1 -0.003287152 0.002397608 -0.000176397 14 1 0.007009047 0.002038969 0.000896734 15 6 -0.007976915 -0.003768096 -0.002275074 16 6 -0.007368562 0.006971145 -0.030209399 17 6 0.003185661 -0.012875264 -0.024393151 18 1 0.001982816 0.000730146 0.003484525 19 1 -0.004701576 -0.007155511 -0.015822557 20 1 -0.009048995 0.000937920 -0.018183597 21 1 0.001733869 0.001143607 -0.001785227 22 8 0.005881972 0.005496009 0.002950091 23 8 0.007258682 0.001524494 0.001298071 ------------------------------------------------------------------- Cartesian Forces: Max 0.030209399 RMS 0.008216314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039598189 RMS 0.005957663 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.70D-02 DEPred=-3.54D-02 R= 7.63D-01 TightC=F SS= 1.41D+00 RLast= 6.35D-01 DXNew= 8.4853D-01 1.9038D+00 Trust test= 7.63D-01 RLast= 6.35D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00263 0.00821 0.00976 0.01328 0.01834 Eigenvalues --- 0.02136 0.02165 0.02180 0.02198 0.02223 Eigenvalues --- 0.02241 0.03077 0.03821 0.04540 0.04756 Eigenvalues --- 0.05748 0.05908 0.06633 0.06980 0.07321 Eigenvalues --- 0.07915 0.08189 0.09249 0.09554 0.11381 Eigenvalues --- 0.11564 0.11735 0.14739 0.14932 0.15202 Eigenvalues --- 0.15857 0.15892 0.15988 0.16551 0.20663 Eigenvalues --- 0.21185 0.21777 0.23281 0.27732 0.28620 Eigenvalues --- 0.31228 0.31551 0.31807 0.31914 0.31919 Eigenvalues --- 0.33431 0.33703 0.33719 0.33725 0.33805 Eigenvalues --- 0.34556 0.35046 0.36893 0.37233 0.37818 Eigenvalues --- 0.40781 0.44513 0.45307 0.46060 0.47613 Eigenvalues --- 0.505741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.81693053D-02 EMin= 2.63340804D-03 Quartic linear search produced a step of 0.00701. Iteration 1 RMS(Cart)= 0.08572602 RMS(Int)= 0.00545388 Iteration 2 RMS(Cart)= 0.00956795 RMS(Int)= 0.00163654 Iteration 3 RMS(Cart)= 0.00005600 RMS(Int)= 0.00163616 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00163616 Iteration 1 RMS(Cart)= 0.00034261 RMS(Int)= 0.00010865 Iteration 2 RMS(Cart)= 0.00008775 RMS(Int)= 0.00011941 Iteration 3 RMS(Cart)= 0.00002694 RMS(Int)= 0.00012650 Iteration 4 RMS(Cart)= 0.00000836 RMS(Int)= 0.00012899 Iteration 5 RMS(Cart)= 0.00000259 RMS(Int)= 0.00012979 Iteration 6 RMS(Cart)= 0.00000081 RMS(Int)= 0.00013004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57713 0.00641 0.00009 0.01890 0.01832 2.59546 R2 2.68612 0.00005 -0.00008 -0.00408 -0.00469 2.68142 R3 2.05903 -0.00162 -0.00008 -0.00704 -0.00712 2.05191 R4 2.06887 0.00029 0.00002 0.00209 0.00211 2.07099 R5 2.84826 0.00655 -0.00062 -0.01736 -0.01775 2.83051 R6 4.15740 0.03230 0.00000 0.00000 0.00000 4.15740 R7 2.58891 0.00477 0.00009 0.01385 0.01414 2.60305 R8 2.06997 0.00094 -0.00001 0.00250 0.00250 2.07246 R9 2.87169 0.00464 -0.00068 -0.02461 -0.02501 2.84668 R10 3.86776 0.03960 0.00000 0.00000 0.00000 3.86776 R11 2.05879 -0.00208 -0.00009 -0.00905 -0.00914 2.04964 R12 2.09925 -0.00306 -0.00017 -0.01716 -0.01733 2.08192 R13 2.10178 0.00759 0.00010 0.01577 0.01693 2.11871 R14 2.91520 -0.00219 -0.00047 -0.02708 -0.02611 2.88908 R15 3.27825 0.00330 0.00199 0.13605 0.13804 3.41629 R16 2.09953 -0.00250 -0.00017 -0.01572 -0.01589 2.08364 R17 2.09884 0.01293 -0.00013 0.02639 0.02672 2.12556 R18 3.22832 0.00506 0.00170 0.13688 0.13988 3.36821 R19 2.07281 0.00061 0.00002 0.00400 0.00402 2.07683 R20 2.07496 0.00112 0.00005 0.00690 0.00696 2.08191 R21 2.73605 0.00236 -0.00012 0.01188 0.01246 2.74851 R22 2.73787 0.00271 -0.00008 0.01394 0.01454 2.75242 R23 2.62604 0.00346 -0.00038 -0.01595 -0.01795 2.60809 R24 2.03585 -0.00628 0.00049 -0.00038 0.00071 2.03656 R25 2.66033 -0.00438 -0.00028 -0.02014 -0.02073 2.63960 R26 2.04210 -0.00199 0.00034 0.00805 0.00696 2.04906 R27 2.67591 -0.00545 -0.00025 -0.02110 -0.02162 2.65429 A1 2.06294 0.00200 -0.00001 0.00395 0.00121 2.06415 A2 2.11140 0.00044 0.00007 0.00715 0.00789 2.11929 A3 2.10431 -0.00262 -0.00009 -0.01603 -0.01534 2.08896 A4 2.05280 0.00319 0.00040 0.03252 0.03251 2.08531 A5 2.21547 -0.00353 -0.00039 -0.04074 -0.04365 2.17182 A6 1.98795 -0.00053 -0.00007 -0.00810 -0.00803 1.97992 A7 2.05165 0.00322 0.00032 0.02733 0.02476 2.07641 A8 2.20401 -0.00440 -0.00029 -0.04652 -0.05044 2.15356 A9 1.98934 -0.00037 -0.00013 -0.01235 -0.01346 1.97588 A10 2.06102 -0.00013 0.00003 -0.00533 -0.00712 2.05390 A11 2.10561 -0.00131 -0.00010 -0.01055 -0.01031 2.09530 A12 2.10967 0.00118 0.00004 0.00915 0.00912 2.11879 A13 1.90958 -0.00346 0.00021 -0.00415 -0.00296 1.90662 A14 1.88427 0.00320 -0.00068 -0.01374 -0.01446 1.86982 A15 1.96271 0.00406 0.00009 0.01837 0.01526 1.97797 A16 1.84622 -0.00009 0.00030 0.01528 0.01431 1.86053 A17 1.96293 -0.00003 0.00001 -0.00806 -0.00659 1.95634 A18 1.89273 -0.00378 0.00005 -0.00834 -0.00604 1.88669 A19 1.79506 0.00517 0.00040 0.00602 0.00649 1.80154 A20 1.97151 -0.00124 0.00028 0.00120 -0.00001 1.97150 A21 1.90665 -0.00048 0.00016 0.00134 0.00071 1.90736 A22 1.86741 0.00592 -0.00086 0.01725 0.01727 1.88467 A23 1.96126 -0.00007 0.00000 -0.01453 -0.01280 1.94846 A24 1.89859 -0.00217 0.00003 -0.00145 -0.00197 1.89662 A25 1.85218 -0.00169 0.00037 -0.00245 -0.00204 1.85013 A26 1.77127 0.01204 -0.00004 0.05682 0.05710 1.82837 A27 1.97020 0.00321 0.00027 0.03517 0.03545 2.00565 A28 1.91029 -0.00046 -0.00004 -0.00670 -0.00703 1.90326 A29 1.91169 -0.00093 -0.00005 -0.01068 -0.01083 1.90086 A30 1.89470 -0.00028 -0.00004 -0.00417 -0.00428 1.89042 A31 1.89369 -0.00013 -0.00003 -0.00251 -0.00279 1.89090 A32 1.88112 -0.00161 -0.00012 -0.01311 -0.01309 1.86803 A33 2.27182 0.00392 -0.00013 -0.00519 -0.00972 2.26210 A34 1.91740 0.00028 0.00004 0.00969 0.01049 1.92789 A35 2.04754 -0.00392 -0.00009 0.00588 0.00895 2.05649 A36 2.26736 0.00499 -0.00029 -0.00190 -0.00773 2.25964 A37 1.91062 0.00026 0.00004 0.00205 0.00261 1.91322 A38 2.03948 -0.00604 0.00002 -0.01795 -0.01435 2.02514 A39 2.15816 -0.01381 0.00036 -0.10868 -0.11304 2.04512 A40 2.01907 -0.00901 0.00019 -0.06601 -0.07301 1.94607 A41 1.85629 0.00081 0.00002 0.00280 0.00181 1.85811 A42 1.85864 0.00025 0.00002 -0.00236 -0.00339 1.85525 D1 -3.08953 0.00102 0.00028 0.03569 0.03507 -3.05446 D2 0.31591 0.00519 0.00055 0.11419 0.11453 0.43044 D3 -0.04963 -0.00106 -0.00010 -0.02029 -0.02102 -0.07065 D4 -2.92738 0.00311 0.00018 0.05821 0.05844 -2.86894 D5 0.02887 0.00079 0.00003 0.01235 0.01249 0.04135 D6 3.04569 -0.00153 -0.00036 -0.04763 -0.04656 2.99913 D7 -3.01146 0.00267 0.00040 0.06669 0.06618 -2.94527 D8 0.00536 0.00036 0.00001 0.00672 0.00713 0.01250 D9 -0.31239 -0.00479 -0.00056 -0.10937 -0.10980 -0.42219 D10 1.88415 -0.00616 -0.00026 -0.12652 -0.12601 1.75814 D11 -2.40114 -0.00528 -0.00019 -0.11971 -0.11891 -2.52005 D12 3.08472 -0.00125 -0.00035 -0.03884 -0.04024 3.04448 D13 -1.00192 -0.00262 -0.00005 -0.05599 -0.05645 -1.05837 D14 0.99598 -0.00174 0.00002 -0.04918 -0.04936 0.94663 D15 3.09125 0.00002 -0.00019 -0.00999 -0.00796 3.08328 D16 0.07473 0.00252 0.00021 0.05161 0.05340 0.12812 D17 -0.36270 -0.00608 -0.00063 -0.13666 -0.13639 -0.49910 D18 2.90396 -0.00357 -0.00023 -0.07506 -0.07503 2.82893 D19 -1.85942 0.00574 0.00037 0.13248 0.13265 -1.72676 D20 2.42245 0.00592 0.00025 0.12398 0.12504 2.54750 D21 0.33512 0.00603 0.00060 0.13222 0.13295 0.46807 D22 0.97938 0.00042 0.00000 0.01611 0.01723 0.99661 D23 -1.02194 0.00060 -0.00012 0.00761 0.00962 -1.01232 D24 -3.10928 0.00071 0.00023 0.01585 0.01753 -3.09175 D25 -0.36629 -0.00549 0.00009 -0.05541 -0.05575 -0.42204 D26 -2.40908 -0.00299 0.00000 -0.05174 -0.05248 -2.46156 D27 1.76475 -0.00091 -0.00020 -0.04634 -0.04943 1.71531 D28 -0.00535 -0.00049 -0.00001 -0.01014 -0.01078 -0.01613 D29 -2.17225 0.00118 -0.00042 -0.00138 -0.00171 -2.17396 D30 2.06535 0.00469 -0.00088 0.01120 0.00952 2.07488 D31 2.15991 -0.00196 0.00035 -0.00765 -0.00801 2.15190 D32 -0.00699 -0.00029 -0.00006 0.00111 0.00106 -0.00593 D33 -2.05257 0.00322 -0.00053 0.01369 0.01229 -2.04028 D34 -2.08776 -0.00446 0.00075 0.00118 0.00192 -2.08583 D35 2.02852 -0.00279 0.00034 0.00994 0.01100 2.03952 D36 -0.01706 0.00072 -0.00013 0.02252 0.02223 0.00517 D37 -0.74502 -0.00686 0.00067 0.08079 0.07738 -0.66764 D38 0.57395 -0.00167 -0.00002 -0.00586 -0.00276 0.57120 D39 -1.56107 -0.00245 0.00017 -0.01675 -0.01201 -1.57307 D40 2.60824 -0.00023 -0.00004 0.00269 0.00536 2.61360 D41 0.63255 -0.00248 0.00019 -0.12788 -0.12604 0.50650 D42 2.04696 -0.00263 -0.00027 -0.05621 -0.05650 1.99045 D43 -2.07875 0.00086 0.00001 -0.01965 -0.01986 -2.09862 D44 -0.03089 -0.00032 -0.00011 -0.03197 -0.03236 -0.06325 D45 -2.06256 0.00220 0.00021 0.05199 0.05194 -2.01062 D46 2.06292 -0.00109 -0.00008 0.01689 0.01679 2.07971 D47 0.01440 0.00018 0.00005 0.03028 0.03026 0.04466 D48 0.03521 0.00383 -0.00011 0.09129 0.09097 0.12618 D49 2.77493 -0.00011 -0.00091 0.03531 0.03509 2.81002 D50 -2.76807 0.00375 0.00069 0.05289 0.05218 -2.71589 D51 -0.02835 -0.00019 -0.00010 -0.00310 -0.00370 -0.03205 D52 0.82242 0.00441 0.00005 0.12126 0.11764 0.94006 D53 -2.67817 0.00530 -0.00079 0.16240 0.15870 -2.51947 D54 0.00816 -0.00005 0.00003 -0.01726 -0.01712 -0.00897 D55 -2.84395 -0.00171 0.00072 -0.04756 -0.04664 -2.89059 D56 -0.74699 -0.00861 -0.00026 -0.21271 -0.21190 -0.95889 D57 2.82074 -0.00583 0.00059 -0.15737 -0.15635 2.66439 D58 0.03639 0.00030 0.00013 0.02192 0.02271 0.05910 D59 2.83501 -0.00043 -0.00060 -0.02244 -0.02377 2.81124 Item Value Threshold Converged? Maximum Force 0.015061 0.000450 NO RMS Force 0.003731 0.000300 NO Maximum Displacement 0.362479 0.001800 NO RMS Displacement 0.091556 0.001200 NO Predicted change in Energy=-1.236949D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.204167 0.795767 0.160024 2 6 0 -1.928792 0.777528 -0.349354 3 6 0 -3.256120 3.139737 -0.319398 4 6 0 -3.893425 2.035361 0.201782 5 1 0 -3.735603 -0.123048 0.388865 6 1 0 -1.408867 -0.179952 -0.467458 7 1 0 -3.790589 4.096944 -0.348551 8 1 0 -4.943303 2.064222 0.472583 9 6 0 -1.758056 3.295104 -0.349432 10 1 0 -1.441733 3.928421 0.494725 11 1 0 -1.503048 3.857699 -1.285106 12 6 0 -1.011497 1.961264 -0.378847 13 1 0 -0.287934 1.881953 0.449360 14 1 0 -0.406352 1.908174 -1.325499 15 6 0 -4.751334 0.842893 -2.788848 16 6 0 -2.552934 1.314121 -2.389577 17 6 0 -3.255307 2.495304 -2.262030 18 1 0 -5.370848 0.403397 -1.994573 19 1 0 -1.494983 1.154337 -2.518598 20 1 0 -2.909799 3.517577 -2.368430 21 1 0 -5.137492 0.700836 -3.810830 22 8 0 -4.612120 2.270356 -2.547214 23 8 0 -3.415650 0.266220 -2.719309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373456 0.000000 3 C 2.393061 2.709747 0.000000 4 C 1.418948 2.397014 1.377473 0.000000 5 H 1.085824 2.149552 3.373026 2.172242 0.000000 6 H 2.137490 1.095919 3.801920 3.395368 2.479965 7 H 3.391211 3.805892 1.096701 2.136251 4.284290 8 H 2.175147 3.379118 2.151871 1.084624 2.499940 9 C 2.932144 2.523359 1.506398 2.539801 4.017405 10 H 3.609947 3.298154 2.139350 3.111316 4.656978 11 H 3.789148 3.247206 2.126341 3.353455 4.861361 12 C 2.540978 1.497842 2.535875 2.940770 3.514896 13 H 3.125369 2.133100 3.314082 3.617236 3.988748 14 H 3.357379 2.132848 3.263459 3.808995 4.260143 15 C 3.330434 3.731240 3.689084 3.331945 3.473127 16 C 2.682026 2.199999 2.848331 3.005370 3.344234 17 C 2.959289 2.892876 2.046733 2.586332 3.756821 18 H 3.080706 3.833337 3.842634 3.109672 2.938018 19 H 3.197640 2.244058 3.446722 3.732184 3.886571 20 H 3.726658 3.542162 2.112163 3.125776 4.640989 21 H 4.417515 4.720536 4.655953 4.407915 4.503501 22 O 3.389083 3.776159 2.749132 2.851092 3.888088 23 O 2.935252 2.844094 3.747282 3.448319 3.148753 6 7 8 9 10 6 H 0.000000 7 H 4.896793 0.000000 8 H 4.290948 2.476887 0.000000 9 C 3.494550 2.184980 3.512346 0.000000 10 H 4.219669 2.501327 3.966953 1.101704 0.000000 11 H 4.120685 2.483388 4.259270 1.121172 1.782290 12 C 2.179578 3.505053 4.024255 1.528838 2.194980 13 H 2.519623 4.220360 4.658994 2.190052 2.349753 14 H 2.470130 4.147071 4.882763 2.168729 2.909747 15 C 4.196087 4.179346 3.487897 4.574254 5.590688 16 C 2.689923 3.666290 3.803745 2.952680 4.048275 17 C 3.713062 2.552093 3.242417 2.557239 3.597579 18 H 4.285985 4.341532 3.004662 4.911285 5.836123 19 H 2.448453 4.317157 4.654671 3.058982 4.096155 20 H 4.420205 2.278457 3.784010 2.335028 3.243711 21 H 5.084936 5.033396 4.499351 5.489270 6.527920 22 O 4.537645 2.974132 3.044889 3.745135 4.696161 23 O 3.049111 4.520566 3.969220 4.187848 5.257192 11 12 13 14 15 11 H 0.000000 12 C 2.158563 0.000000 13 H 2.896282 1.102616 0.000000 14 H 2.237191 1.124797 1.778998 0.000000 15 C 4.679921 4.587509 5.611379 4.706919 0.000000 16 C 2.965116 2.614930 3.675898 2.468395 2.283514 17 C 2.425060 2.977627 4.066097 3.055873 2.290436 18 H 5.234064 4.903209 5.830519 5.230510 1.099011 19 H 2.971487 2.337396 3.285600 1.782378 3.282355 20 H 1.807822 3.159762 4.182031 3.153590 3.274437 21 H 5.436382 5.512805 6.562200 5.478888 1.101702 22 O 3.711995 4.214479 5.275310 4.394570 1.454447 23 O 4.314360 3.759107 4.736419 3.700620 1.456516 16 17 18 19 20 16 C 0.000000 17 C 1.380142 0.000000 18 H 2.987655 2.987159 0.000000 19 H 1.077700 2.227726 3.982567 0.000000 20 H 2.232268 1.084314 3.986809 2.758470 0.000000 21 H 3.012643 3.026800 1.855186 3.891452 3.870034 22 O 2.275847 1.404589 2.089644 3.311021 2.117881 23 O 1.396817 2.281147 2.089703 2.125558 3.309127 21 22 23 21 H 0.000000 22 O 2.082338 0.000000 23 O 2.084479 2.340452 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 -0.572901 0.663215 1.499928 2 6 0 -1.052622 1.344253 0.407941 3 6 0 -0.981977 -1.362120 0.292695 4 6 0 -0.558341 -0.754923 1.454279 5 1 0 -0.079975 1.180052 2.317802 6 1 0 -0.997163 2.438582 0.387750 7 1 0 -0.927397 -2.454629 0.213969 8 1 0 -0.066682 -1.318632 2.239717 9 6 0 -1.991183 -0.749188 -0.642748 10 1 0 -2.981713 -1.190329 -0.447819 11 1 0 -1.704347 -1.053024 -1.683151 12 6 0 -2.020634 0.778279 -0.585113 13 1 0 -3.032212 1.157398 -0.364342 14 1 0 -1.752781 1.182103 -1.600174 15 6 0 2.433862 0.029091 0.215773 16 6 0 0.570533 0.691545 -0.925978 17 6 0 0.554330 -0.687719 -0.879508 18 1 0 2.441161 0.053471 1.314490 19 1 0 0.019897 1.364063 -1.563126 20 1 0 0.065357 -1.393946 -1.541239 21 1 0 3.429924 0.021049 -0.254909 22 8 0 1.709139 -1.151260 -0.228034 23 8 0 1.703303 1.188666 -0.277288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9509762 1.1120005 1.0214787 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.5619255066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo opt PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997137 -0.072523 0.003599 0.021097 Ang= -8.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.799963756486E-02 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 1.0002 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 0.002048425 0.000585347 0.004150415 2 6 0.000352312 -0.014872865 0.013401413 3 6 -0.007933049 0.006279801 0.021638614 4 6 0.000731644 -0.001696434 0.004132255 5 1 0.000388344 -0.000172701 0.000484997 6 1 -0.002472515 0.000582555 -0.002527650 7 1 -0.001149070 -0.001570551 -0.002802023 8 1 -0.000168462 0.000146768 0.000595737 9 6 0.004515582 0.006682564 -0.001596104 10 1 0.001524586 -0.000392568 0.002756051 11 1 0.004284743 0.003869739 0.006043834 12 6 0.008131539 0.001588521 -0.000714348 13 1 0.000876257 0.001032282 0.002896849 14 1 0.002811439 0.001041512 0.006751085 15 6 -0.004471822 -0.001871295 -0.001815845 16 6 0.005111368 -0.001936607 -0.007831480 17 6 -0.001426734 0.009155488 -0.016917366 18 1 0.001920846 0.000919064 0.000622761 19 1 -0.004306035 -0.007022411 -0.010101090 20 1 -0.007393369 -0.000718493 -0.013772263 21 1 0.001541154 0.000835233 0.001232491 22 8 -0.004406809 0.000163734 -0.003395686 23 8 -0.000510373 -0.002628683 -0.003232647 ------------------------------------------------------------------- Cartesian Forces: Max 0.021638614 RMS 0.005752717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023851342 RMS 0.004155826 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.13D-02 DEPred=-1.24D-02 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 6.27D-01 DXNew= 1.4270D+00 1.8808D+00 Trust test= 9.16D-01 RLast= 6.27D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00268 0.00775 0.01150 0.01331 0.01865 Eigenvalues --- 0.02158 0.02176 0.02209 0.02255 0.02321 Eigenvalues --- 0.02479 0.02689 0.04050 0.04387 0.04773 Eigenvalues --- 0.05883 0.06181 0.06812 0.07193 0.07524 Eigenvalues --- 0.07885 0.08267 0.09282 0.09577 0.11232 Eigenvalues --- 0.11583 0.12812 0.14488 0.14635 0.15234 Eigenvalues --- 0.15707 0.15729 0.15858 0.17747 0.20518 Eigenvalues --- 0.20814 0.21890 0.23299 0.27927 0.28610 Eigenvalues --- 0.31036 0.31627 0.31913 0.32005 0.32432 Eigenvalues --- 0.33357 0.33673 0.33724 0.33725 0.33745 Eigenvalues --- 0.34961 0.35562 0.37230 0.37574 0.39034 Eigenvalues --- 0.40465 0.44104 0.45022 0.45704 0.46375 Eigenvalues --- 0.513721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.21401120D-02 EMin= 2.67519213D-03 Quartic linear search produced a step of 0.27534. Iteration 1 RMS(Cart)= 0.09779391 RMS(Int)= 0.00725554 Iteration 2 RMS(Cart)= 0.01428311 RMS(Int)= 0.00229541 Iteration 3 RMS(Cart)= 0.00018553 RMS(Int)= 0.00229282 Iteration 4 RMS(Cart)= 0.00000228 RMS(Int)= 0.00229282 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00229282 Iteration 1 RMS(Cart)= 0.00011640 RMS(Int)= 0.00002443 Iteration 2 RMS(Cart)= 0.00001789 RMS(Int)= 0.00002653 Iteration 3 RMS(Cart)= 0.00000522 RMS(Int)= 0.00002786 Iteration 4 RMS(Cart)= 0.00000161 RMS(Int)= 0.00002832 Iteration 5 RMS(Cart)= 0.00000050 RMS(Int)= 0.00002847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59546 -0.00096 0.00504 -0.00064 0.00399 2.59944 R2 2.68142 -0.00037 -0.00129 -0.00145 -0.00349 2.67793 R3 2.05191 0.00006 -0.00196 -0.00179 -0.00375 2.04816 R4 2.07099 -0.00141 0.00058 -0.00394 -0.00335 2.06763 R5 2.83051 0.00993 -0.00489 0.03221 0.02734 2.85785 R6 4.15740 0.02057 0.00000 0.00000 0.00000 4.15740 R7 2.60305 0.00282 0.00389 0.01066 0.01424 2.61729 R8 2.07246 -0.00074 0.00069 -0.00126 -0.00057 2.07189 R9 2.84668 0.00962 -0.00689 0.03296 0.02664 2.87332 R10 3.86776 0.02385 0.00000 0.00000 0.00000 3.86776 R11 2.04964 0.00032 -0.00252 -0.00157 -0.00408 2.04556 R12 2.08192 0.00232 -0.00477 0.00404 -0.00073 2.08119 R13 2.11871 0.00532 0.00466 0.02232 0.02690 2.14561 R14 2.88908 0.00839 -0.00719 0.02503 0.01842 2.90750 R15 3.41629 0.00933 0.03801 0.15928 0.19580 3.61209 R16 2.08364 0.00268 -0.00438 0.00559 0.00121 2.08485 R17 2.12556 -0.00227 0.00736 0.00057 0.00852 2.13407 R18 3.36821 0.00549 0.03852 0.14731 0.18782 3.55602 R19 2.07683 -0.00100 0.00111 -0.00246 -0.00135 2.07548 R20 2.08191 -0.00179 0.00192 -0.00438 -0.00247 2.07945 R21 2.74851 0.00150 0.00343 0.00587 0.00996 2.75847 R22 2.75242 0.00199 0.00400 0.00929 0.01421 2.76663 R23 2.60809 0.01478 -0.00494 0.03479 0.02895 2.63704 R24 2.03656 0.00015 0.00020 -0.00087 0.00013 2.03669 R25 2.63960 0.00291 -0.00571 0.00473 -0.00115 2.63845 R26 2.04906 -0.00243 0.00192 -0.01668 -0.01536 2.03369 R27 2.65429 0.00464 -0.00595 0.00800 0.00156 2.65585 A1 2.06415 0.00187 0.00033 -0.00330 -0.00633 2.05781 A2 2.11929 -0.00117 0.00217 0.00152 0.00446 2.12376 A3 2.08896 -0.00081 -0.00422 -0.00333 -0.00658 2.08238 A4 2.08531 -0.00076 0.00895 0.00425 0.01315 2.09845 A5 2.17182 -0.00215 -0.01202 -0.02362 -0.03803 2.13379 A6 1.97992 0.00237 -0.00221 0.01065 0.00869 1.98861 A7 2.07641 -0.00064 0.00682 -0.00160 0.00408 2.08050 A8 2.15356 -0.00095 -0.01389 -0.01775 -0.03422 2.11934 A9 1.97588 0.00133 -0.00371 0.00516 0.00031 1.97619 A10 2.05390 0.00195 -0.00196 0.00266 -0.00247 2.05143 A11 2.09530 -0.00126 -0.00284 -0.00721 -0.00917 2.08613 A12 2.11879 -0.00089 0.00251 0.00015 0.00361 2.12240 A13 1.90662 0.00088 -0.00082 0.00282 0.00148 1.90809 A14 1.86982 0.00370 -0.00398 0.04614 0.04334 1.91316 A15 1.97797 -0.00334 0.00420 -0.02121 -0.02052 1.95745 A16 1.86053 -0.00104 0.00394 -0.02024 -0.01686 1.84367 A17 1.95634 -0.00010 -0.00181 -0.01028 -0.00936 1.94699 A18 1.88669 0.00021 -0.00166 0.00547 0.00410 1.89079 A19 1.80154 0.01005 0.00179 0.06582 0.06341 1.86495 A20 1.97150 0.00075 0.00000 0.00247 -0.00023 1.97127 A21 1.90736 -0.00057 0.00019 0.00220 0.00246 1.90982 A22 1.88467 -0.00118 0.00475 -0.01916 -0.01463 1.87004 A23 1.94846 0.00008 -0.00352 0.00192 0.00019 1.94865 A24 1.89662 0.00154 -0.00054 -0.00018 0.00021 1.89683 A25 1.85013 -0.00075 -0.00056 0.01260 0.01216 1.86229 A26 1.82837 0.00225 0.01572 -0.03340 -0.01967 1.80870 A27 2.00565 0.00160 0.00976 0.02412 0.03390 2.03954 A28 1.90326 -0.00074 -0.00194 -0.00493 -0.00702 1.89623 A29 1.90086 -0.00106 -0.00298 -0.00855 -0.01182 1.88904 A30 1.89042 -0.00106 -0.00118 -0.00607 -0.00738 1.88304 A31 1.89090 -0.00096 -0.00077 -0.00518 -0.00594 1.88496 A32 1.86803 0.00232 -0.00361 -0.00084 -0.00431 1.86372 A33 2.26210 0.00256 -0.00268 0.01553 0.00678 2.26888 A34 1.92789 -0.00179 0.00289 -0.00835 -0.00571 1.92218 A35 2.05649 -0.00177 0.00246 -0.03098 -0.02513 2.03136 A36 2.25964 0.00260 -0.00213 0.00217 -0.00571 2.25393 A37 1.91322 -0.00252 0.00072 -0.00291 -0.00091 1.91232 A38 2.02514 -0.00035 -0.00395 -0.01308 -0.01390 2.01124 A39 2.04512 -0.00167 -0.03112 -0.05564 -0.09281 1.95231 A40 1.94607 -0.00739 -0.02010 -0.09815 -0.13070 1.81537 A41 1.85811 0.00092 0.00050 0.00306 0.00194 1.86005 A42 1.85525 0.00105 -0.00093 0.00690 0.00498 1.86023 D1 -3.05446 0.00105 0.00966 0.05466 0.06412 -2.99034 D2 0.43044 0.00253 0.03154 0.08385 0.11541 0.54586 D3 -0.07065 0.00022 -0.00579 0.01725 0.01090 -0.05976 D4 -2.86894 0.00170 0.01609 0.04644 0.06220 -2.80674 D5 0.04135 0.00020 0.00344 -0.00547 -0.00233 0.03902 D6 2.99913 -0.00111 -0.01282 -0.03172 -0.04463 2.95449 D7 -2.94527 0.00105 0.01822 0.03081 0.04856 -2.89672 D8 0.01250 -0.00025 0.00196 0.00457 0.00625 0.01875 D9 -0.42219 -0.00286 -0.03023 -0.07960 -0.10985 -0.53204 D10 1.75814 -0.00264 -0.03470 -0.07364 -0.10789 1.65025 D11 -2.52005 -0.00445 -0.03274 -0.06790 -0.10015 -2.62020 D12 3.04448 -0.00097 -0.01108 -0.05134 -0.06300 2.98149 D13 -1.05837 -0.00075 -0.01554 -0.04537 -0.06104 -1.11941 D14 0.94663 -0.00256 -0.01359 -0.03964 -0.05330 0.89333 D15 3.08328 -0.00242 -0.00219 -0.03871 -0.04120 3.04208 D16 0.12812 -0.00106 0.01470 -0.01128 0.00347 0.13160 D17 -0.49910 -0.00279 -0.03756 -0.07568 -0.11381 -0.61291 D18 2.82893 -0.00143 -0.02066 -0.04825 -0.06913 2.75979 D19 -1.72676 0.00257 0.03652 0.09511 0.13054 -1.59622 D20 2.54750 0.00139 0.03443 0.09298 0.12620 2.67370 D21 0.46807 0.00065 0.03661 0.06807 0.10468 0.57275 D22 0.99661 0.00181 0.00474 0.05891 0.06341 1.06002 D23 -1.01232 0.00064 0.00265 0.05678 0.05907 -0.95325 D24 -3.09175 -0.00011 0.00483 0.03187 0.03755 -3.05420 D25 -0.42204 0.00185 -0.01535 -0.00516 -0.02585 -0.44789 D26 -2.46156 -0.00046 -0.01445 -0.02099 -0.04027 -2.50183 D27 1.71531 0.00013 -0.01361 -0.00052 -0.02217 1.69315 D28 -0.01613 0.00133 -0.00297 0.00449 0.00133 -0.01479 D29 -2.17396 0.00145 -0.00047 -0.00178 -0.00190 -2.17586 D30 2.07488 0.00137 0.00262 -0.01815 -0.01700 2.05787 D31 2.15190 -0.00020 -0.00221 -0.01656 -0.01950 2.13240 D32 -0.00593 -0.00008 0.00029 -0.02283 -0.02274 -0.02867 D33 -2.04028 -0.00015 0.00338 -0.03920 -0.03784 -2.07812 D34 -2.08583 -0.00140 0.00053 -0.04382 -0.04284 -2.12867 D35 2.03952 -0.00128 0.00303 -0.05009 -0.04607 1.99345 D36 0.00517 -0.00135 0.00612 -0.06646 -0.06117 -0.05601 D37 -0.66764 0.00647 0.02130 0.19486 0.21166 -0.45598 D38 0.57120 0.00297 -0.00076 0.00462 0.00609 0.57729 D39 -1.57307 0.00185 -0.00331 0.01345 0.01508 -1.55799 D40 2.61360 0.00136 0.00148 0.00426 0.00790 2.62150 D41 0.50650 0.00710 -0.03470 0.07741 0.04628 0.55278 D42 1.99045 -0.00089 -0.01556 -0.04760 -0.06292 1.92753 D43 -2.09862 -0.00008 -0.00547 -0.02484 -0.03025 -2.12887 D44 -0.06325 -0.00052 -0.00891 -0.03443 -0.04308 -0.10633 D45 -2.01062 0.00083 0.01430 0.05001 0.06426 -1.94636 D46 2.07971 0.00017 0.00462 0.02905 0.03382 2.11353 D47 0.04466 0.00068 0.00833 0.03923 0.04762 0.09228 D48 0.12618 -0.00300 0.02505 -0.05353 -0.02862 0.09756 D49 2.81002 -0.00405 0.00966 -0.09225 -0.08103 2.72899 D50 -2.71589 0.00147 0.01437 0.04733 0.06027 -2.65562 D51 -0.03205 0.00042 -0.00102 0.00862 0.00785 -0.02419 D52 0.94006 0.00231 0.03239 0.08593 0.11580 1.05585 D53 -2.51947 -0.00237 0.04370 -0.01721 0.02555 -2.49392 D54 -0.00897 -0.00060 -0.00472 -0.02994 -0.03488 -0.04385 D55 -2.89059 0.00243 -0.01284 0.04917 0.03497 -2.85562 D56 -0.95889 -0.00168 -0.05835 -0.13413 -0.18596 -1.14485 D57 2.66439 -0.00018 -0.04305 -0.09585 -0.13402 2.53037 D58 0.05910 -0.00002 0.00625 0.01667 0.02273 0.08183 D59 2.81124 0.00006 -0.00654 -0.01223 -0.01983 2.79141 Item Value Threshold Converged? Maximum Force 0.015087 0.000450 NO RMS Force 0.003024 0.000300 NO Maximum Displacement 0.488864 0.001800 NO RMS Displacement 0.107694 0.001200 NO Predicted change in Energy=-8.466674D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.154860 0.731955 0.215076 2 6 0 -1.905834 0.738891 -0.361180 3 6 0 -3.314056 3.044281 -0.392455 4 6 0 -3.887999 1.944641 0.223691 5 1 0 -3.655797 -0.192796 0.476994 6 1 0 -1.365662 -0.199815 -0.516735 7 1 0 -3.895103 3.969425 -0.485084 8 1 0 -4.932387 1.934614 0.508086 9 6 0 -1.812503 3.280500 -0.354398 10 1 0 -1.564034 3.906729 0.516806 11 1 0 -1.498264 3.883072 -1.263967 12 6 0 -1.017884 1.963009 -0.348543 13 1 0 -0.328451 1.907322 0.510966 14 1 0 -0.379994 1.921207 -1.279497 15 6 0 -4.772559 0.948782 -2.722833 16 6 0 -2.538394 1.337974 -2.381321 17 6 0 -3.185945 2.574095 -2.380323 18 1 0 -5.368152 0.643509 -1.852011 19 1 0 -1.500667 1.099691 -2.548453 20 1 0 -2.795073 3.545938 -2.627125 21 1 0 -5.187638 0.716525 -3.715123 22 8 0 -4.551878 2.390140 -2.655239 23 8 0 -3.456822 0.314524 -2.623045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375567 0.000000 3 C 2.396099 2.701646 0.000000 4 C 1.417101 2.392674 1.385011 0.000000 5 H 1.083838 2.152429 3.369184 2.164883 0.000000 6 H 2.145920 1.094144 3.786270 3.392508 2.496451 7 H 3.394024 3.795906 1.096398 2.145265 4.278662 8 H 2.166067 3.368293 2.159011 1.082463 2.481234 9 C 2.936206 2.543332 1.520496 2.535033 4.019047 10 H 3.563840 3.304979 2.152475 3.055572 4.602517 11 H 3.855051 3.296515 2.181789 3.417817 4.929361 12 C 2.529788 1.512309 2.538402 2.926662 3.505367 13 H 3.075325 2.148024 3.320043 3.571317 3.934830 14 H 3.368672 2.137607 3.264485 3.816572 4.276115 15 C 3.360845 3.720158 3.456734 3.233603 3.576207 16 C 2.736524 2.200000 2.732896 2.995925 3.429550 17 C 3.182852 3.013901 2.046731 2.769474 4.005086 18 H 3.029742 3.770852 3.480420 2.862226 3.009291 19 H 3.241709 2.253553 3.423176 3.754741 3.932994 20 H 4.015727 3.715478 2.348352 3.447578 4.935032 21 H 4.424804 4.692513 4.468656 4.325689 4.554915 22 O 3.597214 3.871806 2.660883 2.987883 4.157572 23 O 2.884503 2.775190 3.528099 3.308640 3.147571 6 7 8 9 10 6 H 0.000000 7 H 4.876642 0.000000 8 H 4.281072 2.490542 0.000000 9 C 3.512636 2.197481 3.505562 0.000000 10 H 4.239252 2.538030 3.903218 1.101316 0.000000 11 H 4.152819 2.521697 4.327801 1.135409 1.782144 12 C 2.197053 3.510376 4.007237 1.538583 2.196624 13 H 2.563591 4.238561 4.604018 2.199292 2.350389 14 H 2.460097 4.145152 4.890799 2.180727 2.927619 15 C 4.218186 3.860277 3.381753 4.450655 5.435011 16 C 2.686405 3.515809 3.799454 2.899782 3.993371 17 C 3.805386 2.458005 3.435390 2.547494 3.577690 18 H 4.302800 3.885883 2.725235 4.673244 5.543574 19 H 2.415537 4.269215 4.670785 3.109187 4.156837 20 H 4.530743 2.444944 4.122381 2.490219 3.395576 21 H 5.067235 4.762894 4.402771 5.409249 6.420057 22 O 4.629583 2.763163 3.218527 3.686568 4.614014 23 O 3.012314 4.256908 3.821775 4.080141 5.132761 11 12 13 14 15 11 H 0.000000 12 C 2.180690 0.000000 13 H 2.902144 1.103257 0.000000 14 H 2.258248 1.129304 1.791259 0.000000 15 C 4.632425 4.556698 5.579100 4.724770 0.000000 16 C 2.967806 2.614345 3.684199 2.492562 2.293381 17 C 2.409967 3.033487 4.119395 3.084062 2.297020 18 H 5.081004 4.788145 5.707843 5.180927 1.098296 19 H 3.065473 2.412053 3.374375 1.881767 3.280009 20 H 1.911433 3.294845 4.314732 3.207563 3.265705 21 H 5.444875 5.502220 6.549009 5.522406 1.100397 22 O 3.672744 4.241745 5.300501 4.417825 1.459720 23 O 4.291570 3.720118 4.705925 3.722018 1.464037 16 17 18 19 20 16 C 0.000000 17 C 1.395463 0.000000 18 H 2.961416 2.961133 0.000000 19 H 1.077770 2.245505 3.956081 0.000000 20 H 2.236383 1.076184 3.955456 2.768719 0.000000 21 H 3.030466 3.039577 1.873260 3.886089 3.861824 22 O 2.288275 1.405415 2.088588 3.314596 2.103098 23 O 1.396206 2.288656 2.087081 2.109168 3.298479 21 22 23 21 H 0.000000 22 O 2.080512 0.000000 23 O 2.085657 2.346991 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 -0.720646 1.081874 1.276562 2 6 0 -1.159944 1.363247 0.003757 3 6 0 -0.766783 -1.230365 0.649895 4 6 0 -0.536431 -0.278274 1.629035 5 1 0 -0.335985 1.856171 1.930170 6 1 0 -1.180359 2.396276 -0.356222 7 1 0 -0.542466 -2.282165 0.863171 8 1 0 -0.030379 -0.526021 2.553297 9 6 0 -1.861310 -1.049560 -0.389926 10 1 0 -2.791939 -1.510555 -0.023443 11 1 0 -1.588566 -1.619231 -1.333451 12 6 0 -2.070790 0.428905 -0.760733 13 1 0 -3.119521 0.739901 -0.617133 14 1 0 -1.839916 0.562811 -1.858045 15 6 0 2.360906 0.192366 0.272523 16 6 0 0.524304 0.449047 -1.076775 17 6 0 0.650468 -0.911180 -0.791850 18 1 0 2.230102 0.397809 1.343475 19 1 0 0.002898 0.943053 -1.880318 20 1 0 0.317488 -1.759027 -1.364956 21 1 0 3.389666 0.220380 -0.117016 22 8 0 1.805975 -1.125447 -0.021079 23 8 0 1.565317 1.163477 -0.480729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9039304 1.1234374 1.0413540 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3208320354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo opt PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990048 0.135881 0.006434 -0.036057 Ang= 16.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.423120790038E-02 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 1.0001 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 -0.003303892 0.004955825 -0.002437241 2 6 0.008074977 -0.001620239 0.011576957 3 6 0.004701479 0.015583686 0.010266252 4 6 0.002417543 -0.003998243 -0.005008824 5 1 0.000462862 -0.001494436 0.001466066 6 1 -0.002690560 0.001440365 -0.002133017 7 1 -0.000900241 -0.001968015 -0.001266961 8 1 -0.000696458 0.001435471 0.001525394 9 6 0.003546862 0.002758926 -0.005503653 10 1 0.000367314 -0.000621798 0.002606070 11 1 -0.001746704 -0.002434324 0.012301528 12 6 0.003702560 -0.000934547 -0.007130155 13 1 -0.000500542 0.000947089 0.001442301 14 1 0.001018538 0.002003652 0.009767550 15 6 0.001455358 0.001090947 -0.001373490 16 6 0.002395558 -0.002688778 -0.010624443 17 6 -0.001087717 -0.008018787 0.003970693 18 1 0.000518443 0.000287963 -0.000761573 19 1 -0.004159124 -0.004337397 -0.007157879 20 1 -0.005228116 0.001025948 -0.003546701 21 1 0.000672386 0.000156257 0.001883059 22 8 -0.004333577 -0.004184420 -0.005598936 23 8 -0.004686950 0.000614854 -0.004262997 ------------------------------------------------------------------- Cartesian Forces: Max 0.015583686 RMS 0.004710586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015633036 RMS 0.004099222 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.77D-03 DEPred=-8.47D-03 R= 4.45D-01 Trust test= 4.45D-01 RLast= 6.44D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.00817 0.01202 0.01367 0.01921 Eigenvalues --- 0.02188 0.02246 0.02309 0.02352 0.02430 Eigenvalues --- 0.02601 0.02684 0.04104 0.04418 0.04989 Eigenvalues --- 0.06165 0.06359 0.06980 0.07341 0.07658 Eigenvalues --- 0.07797 0.08445 0.09617 0.11151 0.11488 Eigenvalues --- 0.11584 0.13760 0.14021 0.14581 0.15082 Eigenvalues --- 0.15548 0.15741 0.16006 0.19280 0.20097 Eigenvalues --- 0.21223 0.22816 0.23305 0.27795 0.28594 Eigenvalues --- 0.31375 0.31666 0.31888 0.31917 0.32967 Eigenvalues --- 0.33595 0.33682 0.33713 0.33727 0.34141 Eigenvalues --- 0.34257 0.37219 0.37379 0.37615 0.38579 Eigenvalues --- 0.40559 0.44377 0.45149 0.46078 0.47236 Eigenvalues --- 0.502111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.02898701D-03 EMin= 2.77746456D-03 Quartic linear search produced a step of -0.29278. Iteration 1 RMS(Cart)= 0.09485550 RMS(Int)= 0.00328483 Iteration 2 RMS(Cart)= 0.00426325 RMS(Int)= 0.00089492 Iteration 3 RMS(Cart)= 0.00002965 RMS(Int)= 0.00089485 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00089485 Iteration 1 RMS(Cart)= 0.00019233 RMS(Int)= 0.00006163 Iteration 2 RMS(Cart)= 0.00004827 RMS(Int)= 0.00006766 Iteration 3 RMS(Cart)= 0.00001460 RMS(Int)= 0.00007156 Iteration 4 RMS(Cart)= 0.00000445 RMS(Int)= 0.00007290 Iteration 5 RMS(Cart)= 0.00000136 RMS(Int)= 0.00007332 Iteration 6 RMS(Cart)= 0.00000041 RMS(Int)= 0.00007345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59944 0.00150 -0.00117 0.00351 0.00220 2.60164 R2 2.67793 -0.00143 0.00102 -0.00433 -0.00315 2.67478 R3 2.04816 0.00142 0.00110 0.00093 0.00203 2.05018 R4 2.06763 -0.00226 0.00098 -0.00786 -0.00688 2.06076 R5 2.85785 -0.00313 -0.00800 0.02887 0.02085 2.87870 R6 4.15740 0.00723 0.00000 0.00000 0.00000 4.15740 R7 2.61729 -0.00084 -0.00417 0.00865 0.00479 2.62208 R8 2.07189 -0.00108 0.00017 -0.00290 -0.00273 2.06916 R9 2.87332 -0.00768 -0.00780 0.02211 0.01427 2.88759 R10 3.86776 0.01005 0.00000 0.00000 0.00000 3.86776 R11 2.04556 0.00106 0.00120 0.00056 0.00175 2.04731 R12 2.08119 0.00179 0.00021 0.00629 0.00650 2.08769 R13 2.14561 -0.01563 -0.00788 -0.01253 -0.02054 2.12507 R14 2.90750 0.00246 -0.00539 0.02301 0.01700 2.92450 R15 3.61209 0.00876 -0.05732 0.22459 0.16740 3.77948 R16 2.08485 0.00076 -0.00035 0.00628 0.00592 2.09078 R17 2.13407 -0.00294 -0.00249 -0.00007 -0.00326 2.13081 R18 3.55602 0.01223 -0.05499 0.22162 0.16579 3.72181 R19 2.07548 -0.00097 0.00040 -0.00392 -0.00352 2.07196 R20 2.07945 -0.00198 0.00072 -0.00780 -0.00708 2.07237 R21 2.75847 -0.00236 -0.00292 0.00116 -0.00232 2.75615 R22 2.76663 -0.00167 -0.00416 0.00409 -0.00104 2.76559 R23 2.63704 0.00135 -0.00848 0.04100 0.03404 2.67108 R24 2.03669 -0.00059 -0.00004 -0.00726 -0.00695 2.02974 R25 2.63845 0.00283 0.00034 0.01202 0.01238 2.65083 R26 2.03369 0.00874 0.00450 0.00562 0.01027 2.04396 R27 2.65585 0.00457 -0.00046 0.02025 0.02039 2.67624 A1 2.05781 0.00108 0.00185 0.00154 0.00367 2.06148 A2 2.12376 -0.00119 -0.00131 -0.00302 -0.00425 2.11951 A3 2.08238 0.00021 0.00193 -0.00225 -0.00035 2.08203 A4 2.09845 0.00003 -0.00385 0.00254 -0.00117 2.09728 A5 2.13379 -0.00087 0.01114 -0.02348 -0.01187 2.12192 A6 1.98861 0.00149 -0.00254 0.01900 0.01628 2.00489 A7 2.08050 -0.00003 -0.00120 0.00064 -0.00038 2.08011 A8 2.11934 -0.00307 0.01002 -0.02819 -0.01787 2.10147 A9 1.97619 0.00328 -0.00009 0.01940 0.01961 1.99580 A10 2.05143 0.00141 0.00072 0.00175 0.00315 2.05458 A11 2.08613 0.00058 0.00269 -0.00103 0.00144 2.08757 A12 2.12240 -0.00162 -0.00106 -0.00108 -0.00239 2.12001 A13 1.90809 -0.00135 -0.00043 0.00660 0.00682 1.91491 A14 1.91316 -0.00882 -0.01269 -0.02763 -0.04076 1.87240 A15 1.95745 0.00501 0.00601 -0.00263 0.00380 1.96125 A16 1.84367 0.00238 0.00494 0.01375 0.01884 1.86251 A17 1.94699 -0.00094 0.00274 -0.00546 -0.00338 1.94360 A18 1.89079 0.00336 -0.00120 0.01569 0.01432 1.90511 A19 1.86495 -0.00587 -0.01857 -0.02911 -0.04820 1.81676 A20 1.97127 -0.00267 0.00007 -0.01036 -0.00957 1.96169 A21 1.90982 0.00228 -0.00072 0.00509 0.00379 1.91361 A22 1.87004 0.00041 0.00428 0.00746 0.01244 1.88249 A23 1.94865 -0.00173 -0.00006 -0.01126 -0.01114 1.93752 A24 1.89683 0.00172 -0.00006 0.01257 0.01086 1.90769 A25 1.86229 0.00023 -0.00356 -0.00218 -0.00522 1.85707 A26 1.80870 0.01000 0.00576 0.02290 0.02727 1.83597 A27 2.03954 -0.00009 -0.00992 0.02240 0.01247 2.05201 A28 1.89623 -0.00023 0.00206 -0.00407 -0.00218 1.89405 A29 1.88904 0.00012 0.00346 -0.00721 -0.00377 1.88527 A30 1.88304 -0.00005 0.00216 -0.00497 -0.00242 1.88062 A31 1.88496 -0.00070 0.00174 -0.00617 -0.00419 1.88077 A32 1.86372 0.00108 0.00126 -0.00175 -0.00091 1.86281 A33 2.26888 0.00153 -0.00199 0.01516 0.01410 2.28298 A34 1.92218 -0.00218 0.00167 -0.00813 -0.00573 1.91645 A35 2.03136 0.00092 0.00736 -0.03555 -0.03059 2.00077 A36 2.25393 -0.00292 0.00167 -0.00643 -0.00742 2.24651 A37 1.91232 0.00002 0.00027 -0.01236 -0.01416 1.89815 A38 2.01124 0.00038 0.00407 -0.04893 -0.04891 1.96232 A39 1.95231 -0.00071 0.02717 -0.06790 -0.04051 1.91179 A40 1.81537 0.01315 0.03827 -0.02707 0.01394 1.82931 A41 1.86005 -0.00046 -0.00057 0.00820 0.00910 1.86915 A42 1.86023 0.00145 -0.00146 0.00909 0.00790 1.86813 D1 -2.99034 0.00161 -0.01877 0.06608 0.04778 -2.94256 D2 0.54586 -0.00069 -0.03379 0.06774 0.03429 0.58015 D3 -0.05976 0.00224 -0.00319 0.04566 0.04276 -0.01700 D4 -2.80674 -0.00006 -0.01821 0.04732 0.02927 -2.77747 D5 0.03902 -0.00053 0.00068 -0.01094 -0.01028 0.02874 D6 2.95449 0.00103 0.01307 -0.01280 0.00020 2.95470 D7 -2.89672 -0.00097 -0.01422 0.00909 -0.00488 -2.90159 D8 0.01875 0.00059 -0.00183 0.00723 0.00561 0.02436 D9 -0.53204 0.00265 0.03216 -0.05047 -0.01846 -0.55050 D10 1.65025 0.00018 0.03159 -0.06883 -0.03696 1.61329 D11 -2.62020 0.00184 0.02932 -0.06481 -0.03442 -2.65461 D12 2.98149 0.00075 0.01844 -0.04621 -0.02805 2.95344 D13 -1.11941 -0.00172 0.01787 -0.06456 -0.04655 -1.16596 D14 0.89333 -0.00006 0.01560 -0.06054 -0.04401 0.84932 D15 3.04208 0.00055 0.01206 -0.04154 -0.02931 3.01277 D16 0.13160 -0.00135 -0.00102 -0.03966 -0.04055 0.09105 D17 -0.61291 0.00188 0.03332 -0.05401 -0.02067 -0.63358 D18 2.75979 -0.00002 0.02024 -0.05213 -0.03191 2.72789 D19 -1.59622 -0.00125 -0.03822 0.06397 0.02621 -1.57001 D20 2.67370 0.00157 -0.03695 0.05918 0.02260 2.69630 D21 0.57275 0.00007 -0.03065 0.05991 0.02957 0.60232 D22 1.06002 -0.00075 -0.01856 0.04810 0.02969 1.08971 D23 -0.95325 0.00207 -0.01729 0.04331 0.02608 -0.92717 D24 -3.05420 0.00057 -0.01099 0.04405 0.03305 -3.02115 D25 -0.44789 -0.00861 0.00757 -0.03226 -0.02261 -0.47050 D26 -2.50183 -0.00390 0.01179 -0.03366 -0.02007 -2.52190 D27 1.69315 -0.00580 0.00649 -0.04271 -0.03423 1.65891 D28 -0.01479 -0.00218 -0.00039 -0.01095 -0.01153 -0.02633 D29 -2.17586 -0.00183 0.00056 -0.00108 -0.00092 -2.17679 D30 2.05787 -0.00217 0.00498 0.00037 0.00533 2.06320 D31 2.13240 -0.00096 0.00571 -0.00832 -0.00233 2.13007 D32 -0.02867 -0.00061 0.00666 0.00154 0.00828 -0.02039 D33 -2.07812 -0.00095 0.01108 0.00300 0.01453 -2.06359 D34 -2.12867 0.00342 0.01254 0.01469 0.02745 -2.10122 D35 1.99345 0.00377 0.01349 0.02456 0.03806 2.03151 D36 -0.05601 0.00343 0.01791 0.02601 0.04431 -0.01169 D37 -0.45598 -0.01206 -0.06197 0.01210 -0.04851 -0.50449 D38 0.57729 -0.00458 -0.00178 -0.01705 -0.01810 0.55919 D39 -1.55799 -0.00260 -0.00442 -0.01629 -0.02048 -1.57847 D40 2.62150 -0.00161 -0.00231 -0.00855 -0.01016 2.61133 D41 0.55278 -0.01326 -0.01355 -0.07374 -0.08967 0.46311 D42 1.92753 -0.00025 0.01842 -0.05379 -0.03542 1.89211 D43 -2.12887 -0.00055 0.00886 -0.03188 -0.02294 -2.15180 D44 -0.10633 -0.00085 0.01261 -0.04237 -0.02943 -0.13577 D45 -1.94636 -0.00020 -0.01881 0.04452 0.02555 -1.92081 D46 2.11353 0.00030 -0.00990 0.02553 0.01533 2.12885 D47 0.09228 0.00015 -0.01394 0.03522 0.02064 0.11292 D48 0.09756 0.00485 0.00838 0.05817 0.06661 0.16416 D49 2.72899 -0.00054 0.02373 -0.10832 -0.08534 2.64365 D50 -2.65562 0.00401 -0.01764 0.15462 0.13782 -2.51780 D51 -0.02419 -0.00137 -0.00230 -0.01187 -0.01413 -0.03832 D52 1.05585 -0.00641 -0.03390 0.03835 0.00363 1.05949 D53 -2.49392 -0.00607 -0.00748 -0.05724 -0.06525 -2.55917 D54 -0.04385 0.00084 0.01021 -0.01482 -0.00411 -0.04796 D55 -2.85562 -0.00014 -0.01024 0.05547 0.04444 -2.81118 D56 -1.14485 0.00339 0.05445 -0.09185 -0.03856 -1.18341 D57 2.53037 0.00918 0.03924 0.07290 0.10909 2.63946 D58 0.08183 0.00134 -0.00666 0.03380 0.02684 0.10867 D59 2.79141 -0.00428 0.00580 -0.09515 -0.08679 2.70463 Item Value Threshold Converged? Maximum Force 0.016120 0.000450 NO RMS Force 0.003971 0.000300 NO Maximum Displacement 0.373555 0.001800 NO RMS Displacement 0.094090 0.001200 NO Predicted change in Energy=-6.370732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.169778 0.802880 0.255689 2 6 0 -1.942457 0.766208 -0.366984 3 6 0 -3.276977 3.124498 -0.339583 4 6 0 -3.863971 2.035928 0.289495 5 1 0 -3.690612 -0.107278 0.533857 6 1 0 -1.463364 -0.190446 -0.577899 7 1 0 -3.844495 4.056055 -0.434715 8 1 0 -4.897489 2.059635 0.613554 9 6 0 -1.760677 3.310915 -0.307930 10 1 0 -1.477049 3.908756 0.576732 11 1 0 -1.479792 3.917832 -1.212002 12 6 0 -1.000651 1.963325 -0.344833 13 1 0 -0.307362 1.875269 0.512897 14 1 0 -0.364097 1.919755 -1.274527 15 6 0 -4.767139 0.852062 -2.832087 16 6 0 -2.542963 1.291716 -2.417163 17 6 0 -3.248526 2.510054 -2.291700 18 1 0 -5.344732 0.445832 -1.993321 19 1 0 -1.511966 1.098227 -2.647992 20 1 0 -2.920040 3.510567 -2.538608 21 1 0 -5.163633 0.698596 -3.842968 22 8 0 -4.605347 2.287545 -2.631060 23 8 0 -3.426838 0.266284 -2.784566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376730 0.000000 3 C 2.399115 2.709839 0.000000 4 C 1.415434 2.394864 1.387546 0.000000 5 H 1.084911 2.151869 3.373183 2.164046 0.000000 6 H 2.143225 1.090505 3.786138 3.387038 2.490693 7 H 3.393383 3.800714 1.094954 2.146106 4.277283 8 H 2.166214 3.371443 2.160662 1.083391 2.481615 9 C 2.931463 2.551875 1.528045 2.531078 4.014636 10 H 3.551742 3.314033 2.166665 3.047521 4.585873 11 H 3.835766 3.295581 2.149505 3.388269 4.912969 12 C 2.532267 1.523345 2.555389 2.933641 3.506478 13 H 3.067507 2.162809 3.332553 3.567238 3.921392 14 H 3.385383 2.155348 3.287917 3.835202 4.294743 15 C 3.476829 3.750058 3.687428 3.458544 3.661806 16 C 2.788547 2.200000 2.866044 3.102404 3.461618 17 C 3.067545 2.907120 2.046732 2.695577 3.876808 18 H 3.148960 3.784585 3.766392 3.151557 3.070614 19 H 3.356626 2.344900 3.542569 3.878150 4.040286 20 H 3.898979 3.633611 2.261010 3.326220 4.808600 21 H 4.559092 4.739515 4.660277 4.533744 4.687837 22 O 3.549424 3.812019 2.777755 3.023673 4.072913 23 O 3.097929 2.880627 3.764278 3.573874 3.349785 6 7 8 9 10 6 H 0.000000 7 H 4.870632 0.000000 8 H 4.275002 2.488645 0.000000 9 C 3.524317 2.216665 3.500633 0.000000 10 H 4.258734 2.578667 3.888447 1.104756 0.000000 11 H 4.156959 2.493010 4.297232 1.124540 1.788758 12 C 2.215210 3.532003 4.014117 1.547579 2.204754 13 H 2.606407 4.262054 4.594931 2.201582 2.346766 14 H 2.479240 4.169200 4.912846 2.195466 2.936314 15 C 4.133172 4.106609 3.653445 4.632078 5.638095 16 C 2.597158 3.642205 3.913916 3.022913 4.116853 17 C 3.662870 2.488712 3.370824 2.605843 3.649986 18 H 4.180105 4.208761 3.098416 4.888220 5.792753 19 H 2.438919 4.368985 4.798307 3.230129 4.277748 20 H 4.434387 2.361893 3.993950 2.521885 3.456316 21 H 5.014285 4.962745 4.667316 5.558850 6.590127 22 O 4.497551 2.920694 3.265702 3.812659 4.764924 23 O 2.988847 4.478682 4.114138 4.263753 5.326124 11 12 13 14 15 11 H 0.000000 12 C 2.191269 0.000000 13 H 2.919235 1.106392 0.000000 14 H 2.289322 1.127577 1.788877 0.000000 15 C 4.778104 4.648416 5.667934 4.790902 0.000000 16 C 3.078837 2.669145 3.731447 2.539194 2.304868 17 C 2.505197 3.023599 4.113291 3.114968 2.312389 18 H 5.253856 4.887877 5.805128 5.243647 1.096432 19 H 3.164376 2.512843 3.470746 1.969497 3.269655 20 H 2.000016 3.300100 4.337276 3.265184 3.250471 21 H 5.554831 5.582733 6.628837 5.578858 1.096649 22 O 3.800086 4.280863 5.341078 4.468070 1.458493 23 O 4.426935 3.836486 4.815934 3.794017 1.463490 16 17 18 19 20 16 C 0.000000 17 C 1.413474 0.000000 18 H 2.957206 2.957046 0.000000 19 H 1.074093 2.266240 3.942627 0.000000 20 H 2.253939 1.081617 3.945767 2.795357 0.000000 21 H 3.041812 3.058667 1.875601 3.862945 3.826519 22 O 2.300186 1.416205 2.084541 3.314177 2.084368 23 O 1.402758 2.304173 2.082456 2.092252 3.292828 21 22 23 21 H 0.000000 22 O 2.074889 0.000000 23 O 2.079318 2.344769 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 -0.733091 0.689657 1.512421 2 6 0 -1.048116 1.352576 0.347653 3 6 0 -0.962676 -1.355036 0.278617 4 6 0 -0.704559 -0.725275 1.487775 5 1 0 -0.321604 1.214028 2.368427 6 1 0 -0.901121 2.430599 0.273751 7 1 0 -0.827981 -2.438952 0.201754 8 1 0 -0.294145 -1.267159 2.331373 9 6 0 -1.995361 -0.778294 -0.688777 10 1 0 -2.990487 -1.205151 -0.469683 11 1 0 -1.715342 -1.124150 -1.721522 12 6 0 -2.027421 0.768733 -0.662627 13 1 0 -3.047382 1.140841 -0.449745 14 1 0 -1.750274 1.164554 -1.681422 15 6 0 2.457779 0.022277 0.303582 16 6 0 0.628411 0.704892 -0.921110 17 6 0 0.603260 -0.707405 -0.869220 18 1 0 2.348292 0.051666 1.394138 19 1 0 0.205835 1.388737 -1.633472 20 1 0 0.262168 -1.406025 -1.621205 21 1 0 3.475711 0.013273 -0.104305 22 8 0 1.766564 -1.159276 -0.199763 23 8 0 1.764309 1.184899 -0.252484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9103244 1.0683237 0.9911143 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.2139248287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo opt PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990876 -0.130007 0.013258 0.032959 Ang= -15.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.919913242228E-03 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 1.0000 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 -0.010643645 0.008309924 -0.000889234 2 6 0.013662905 0.003619438 -0.002721575 3 6 0.008114098 0.005322269 0.002060313 4 6 0.002881583 -0.010967063 -0.001723727 5 1 0.000554499 -0.001019924 0.001437609 6 1 -0.000082424 0.000804469 0.000128493 7 1 0.000738719 -0.001574278 -0.001049547 8 1 -0.000636320 0.000974236 0.000999465 9 6 -0.003006110 -0.002098062 -0.007852385 10 1 -0.000628314 -0.001998056 0.000262279 11 1 0.002570032 -0.001031856 0.008726284 12 6 -0.003434848 -0.001497425 -0.006918057 13 1 -0.002070942 0.000196068 -0.000017884 14 1 -0.001096653 0.001898655 0.009602192 15 6 0.005283486 0.003311102 0.001901506 16 6 -0.007672363 0.007021036 0.005905358 17 6 0.001215447 -0.006185411 -0.003120524 18 1 -0.000483101 -0.000250878 -0.000350183 19 1 -0.002930960 -0.002675565 -0.003465013 20 1 -0.003169015 -0.001679909 -0.004147105 21 1 -0.000586944 -0.000467270 0.000616098 22 8 0.002718781 -0.003995236 0.000319159 23 8 -0.001297912 0.003983735 0.000296478 ------------------------------------------------------------------- Cartesian Forces: Max 0.013662905 RMS 0.004328419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009210962 RMS 0.002394515 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.15D-03 DEPred=-6.37D-03 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 2.4000D+00 1.2569D+00 Trust test= 8.09D-01 RLast= 4.19D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00284 0.00830 0.01264 0.01424 0.02015 Eigenvalues --- 0.02188 0.02250 0.02315 0.02356 0.02616 Eigenvalues --- 0.02701 0.03013 0.03971 0.04433 0.05051 Eigenvalues --- 0.05919 0.06369 0.06888 0.07380 0.07689 Eigenvalues --- 0.07786 0.08445 0.09641 0.11125 0.11486 Eigenvalues --- 0.11554 0.13305 0.13941 0.14605 0.15329 Eigenvalues --- 0.15562 0.15732 0.16364 0.19538 0.20387 Eigenvalues --- 0.20794 0.23257 0.24481 0.27828 0.28583 Eigenvalues --- 0.31082 0.31586 0.31903 0.31945 0.33315 Eigenvalues --- 0.33418 0.33677 0.33691 0.33726 0.33755 Eigenvalues --- 0.35585 0.36705 0.37228 0.37772 0.38782 Eigenvalues --- 0.40552 0.44454 0.45094 0.45324 0.47385 Eigenvalues --- 0.511231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.53290201D-03 EMin= 2.83828841D-03 Quartic linear search produced a step of -0.07448. Iteration 1 RMS(Cart)= 0.04420462 RMS(Int)= 0.00097764 Iteration 2 RMS(Cart)= 0.00135265 RMS(Int)= 0.00021573 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00021573 Iteration 1 RMS(Cart)= 0.00003740 RMS(Int)= 0.00000836 Iteration 2 RMS(Cart)= 0.00000646 RMS(Int)= 0.00000911 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000957 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60164 0.00591 -0.00016 0.01459 0.01445 2.61609 R2 2.67478 -0.00730 0.00023 -0.01512 -0.01493 2.65986 R3 2.05018 0.00096 -0.00015 0.00238 0.00223 2.05242 R4 2.06076 -0.00077 0.00051 -0.00502 -0.00450 2.05625 R5 2.87870 -0.00894 -0.00155 -0.01311 -0.01464 2.86407 R6 4.15740 -0.00320 0.00000 0.00000 0.00000 4.15740 R7 2.62208 0.00323 -0.00036 0.00933 0.00892 2.63100 R8 2.06916 -0.00163 0.00020 -0.00543 -0.00522 2.06394 R9 2.88759 -0.00719 -0.00106 -0.01470 -0.01576 2.87182 R10 3.86776 -0.00311 0.00000 0.00000 0.00000 3.86776 R11 2.04731 0.00093 -0.00013 0.00185 0.00172 2.04903 R12 2.08769 -0.00103 -0.00048 -0.00086 -0.00135 2.08634 R13 2.12507 -0.00395 0.00153 -0.01642 -0.01487 2.11020 R14 2.92450 -0.00519 -0.00127 -0.00533 -0.00628 2.91822 R15 3.77948 0.00614 -0.01247 0.15625 0.14374 3.92323 R16 2.09078 -0.00133 -0.00044 -0.00190 -0.00234 2.08844 R17 2.13081 -0.00847 0.00024 -0.01832 -0.01803 2.11278 R18 3.72181 0.00468 -0.01235 0.15341 0.14100 3.86281 R19 2.07196 0.00008 0.00026 -0.00169 -0.00143 2.07053 R20 2.07237 -0.00029 0.00053 -0.00381 -0.00329 2.06908 R21 2.75615 -0.00488 0.00017 -0.01780 -0.01756 2.73859 R22 2.76559 -0.00471 0.00008 -0.01596 -0.01581 2.74978 R23 2.67108 -0.00921 -0.00253 -0.00938 -0.01229 2.65879 R24 2.02974 0.00152 0.00052 0.00122 0.00151 2.03125 R25 2.65083 -0.00341 -0.00092 -0.01106 -0.01201 2.63882 R26 2.04396 -0.00128 -0.00076 0.00127 0.00034 2.04430 R27 2.67624 -0.00319 -0.00152 -0.00797 -0.00952 2.66672 A1 2.06148 -0.00036 -0.00027 0.00478 0.00448 2.06596 A2 2.11951 -0.00038 0.00032 -0.00211 -0.00217 2.11734 A3 2.08203 0.00105 0.00003 0.00507 0.00475 2.08678 A4 2.09728 0.00090 0.00009 0.00537 0.00534 2.10262 A5 2.12192 -0.00129 0.00088 -0.00949 -0.00847 2.11345 A6 2.00489 0.00054 -0.00121 0.00577 0.00453 2.00942 A7 2.08011 0.00022 0.00003 0.00319 0.00310 2.08321 A8 2.10147 0.00025 0.00133 -0.00681 -0.00532 2.09614 A9 1.99580 0.00009 -0.00146 0.00787 0.00636 2.00216 A10 2.05458 -0.00002 -0.00023 0.00432 0.00407 2.05864 A11 2.08757 0.00087 -0.00011 0.00580 0.00545 2.09302 A12 2.12001 -0.00060 0.00018 -0.00315 -0.00325 2.11676 A13 1.91491 -0.00031 -0.00051 -0.00743 -0.00790 1.90701 A14 1.87240 0.00118 0.00304 -0.00537 -0.00280 1.86959 A15 1.96125 0.00018 -0.00028 0.00533 0.00503 1.96627 A16 1.86251 0.00062 -0.00140 0.00660 0.00521 1.86772 A17 1.94360 -0.00117 0.00025 -0.01729 -0.01723 1.92637 A18 1.90511 -0.00038 -0.00107 0.01899 0.01836 1.92347 A19 1.81676 0.00150 0.00359 -0.01604 -0.01271 1.80405 A20 1.96169 0.00263 0.00071 0.00700 0.00766 1.96935 A21 1.91361 -0.00128 -0.00028 -0.00936 -0.00947 1.90413 A22 1.88249 -0.00182 -0.00093 -0.00382 -0.00530 1.87719 A23 1.93752 -0.00103 0.00083 -0.01700 -0.01641 1.92111 A24 1.90769 0.00017 -0.00081 0.01719 0.01697 1.92465 A25 1.85707 0.00122 0.00039 0.00656 0.00686 1.86393 A26 1.83597 -0.00366 -0.00203 -0.01490 -0.01698 1.81900 A27 2.05201 -0.00079 -0.00093 0.00252 0.00159 2.05360 A28 1.89405 0.00050 0.00016 0.00175 0.00204 1.89609 A29 1.88527 0.00036 0.00028 0.00078 0.00117 1.88643 A30 1.88062 0.00028 0.00018 -0.00149 -0.00129 1.87933 A31 1.88077 0.00032 0.00031 -0.00301 -0.00266 1.87811 A32 1.86281 -0.00071 0.00007 -0.00087 -0.00114 1.86166 A33 2.28298 -0.00021 -0.00105 0.00612 0.00466 2.28764 A34 1.91645 0.00093 0.00043 -0.00170 -0.00141 1.91504 A35 2.00077 -0.00088 0.00228 -0.00916 -0.00630 1.99447 A36 2.24651 0.00078 0.00055 0.00235 0.00276 2.24927 A37 1.89815 0.00009 0.00105 -0.00325 -0.00212 1.89603 A38 1.96232 0.00029 0.00364 -0.00551 -0.00118 1.96114 A39 1.91179 0.00127 0.00302 -0.03274 -0.03000 1.88179 A40 1.82931 -0.00288 -0.00104 -0.02919 -0.03076 1.79855 A41 1.86915 0.00005 -0.00068 -0.00093 -0.00212 1.86702 A42 1.86813 -0.00040 -0.00059 -0.00060 -0.00173 1.86640 D1 -2.94256 -0.00125 -0.00356 -0.00126 -0.00495 -2.94751 D2 0.58015 -0.00184 -0.00255 -0.00762 -0.01027 0.56987 D3 -0.01700 0.00054 -0.00318 0.04027 0.03701 0.02001 D4 -2.77747 -0.00005 -0.00218 0.03391 0.03168 -2.74579 D5 0.02874 -0.00007 0.00077 -0.00107 -0.00027 0.02847 D6 2.95470 0.00114 -0.00002 0.03379 0.03398 2.98868 D7 -2.90159 -0.00164 0.00036 -0.04077 -0.04059 -2.94218 D8 0.02436 -0.00043 -0.00042 -0.00591 -0.00634 0.01802 D9 -0.55050 0.00087 0.00137 0.00927 0.01070 -0.53980 D10 1.61329 0.00046 0.00275 -0.01465 -0.01201 1.60128 D11 -2.65461 0.00024 0.00256 -0.01391 -0.01171 -2.66633 D12 2.95344 0.00021 0.00209 0.00308 0.00528 2.95872 D13 -1.16596 -0.00020 0.00347 -0.02084 -0.01743 -1.18339 D14 0.84932 -0.00042 0.00328 -0.02010 -0.01713 0.83219 D15 3.01277 0.00028 0.00218 -0.00551 -0.00327 3.00950 D16 0.09105 -0.00114 0.00302 -0.04225 -0.03916 0.05189 D17 -0.63358 0.00156 0.00154 0.00618 0.00781 -0.62577 D18 2.72789 0.00014 0.00238 -0.03055 -0.02808 2.69980 D19 -1.57001 0.00014 -0.00195 0.02066 0.01872 -1.55129 D20 2.69630 -0.00108 -0.00168 0.01963 0.01815 2.71445 D21 0.60232 -0.00148 -0.00220 -0.00349 -0.00580 0.59652 D22 1.08971 0.00140 -0.00221 0.03080 0.02861 1.11832 D23 -0.92717 0.00018 -0.00194 0.02976 0.02805 -0.89913 D24 -3.02115 -0.00022 -0.00246 0.00665 0.00410 -3.01705 D25 -0.47050 0.00084 0.00168 -0.03194 -0.03017 -0.50067 D26 -2.52190 0.00030 0.00149 -0.02399 -0.02222 -2.54412 D27 1.65891 0.00154 0.00255 -0.01766 -0.01488 1.64403 D28 -0.02633 0.00078 0.00086 -0.00298 -0.00212 -0.02844 D29 -2.17679 0.00129 0.00007 0.01677 0.01678 -2.16001 D30 2.06320 0.00029 -0.00040 0.00828 0.00789 2.07109 D31 2.13007 -0.00037 0.00017 -0.02179 -0.02155 2.10852 D32 -0.02039 0.00014 -0.00062 -0.00204 -0.00266 -0.02304 D33 -2.06359 -0.00086 -0.00108 -0.01053 -0.01155 -2.07513 D34 -2.10122 -0.00055 -0.00204 -0.01217 -0.01421 -2.11542 D35 2.03151 -0.00003 -0.00283 0.00758 0.00469 2.03620 D36 -0.01169 -0.00103 -0.00330 -0.00091 -0.00420 -0.01589 D37 -0.50449 0.00437 0.00361 0.04401 0.04727 -0.45721 D38 0.55919 0.00278 0.00135 0.02342 0.02442 0.58361 D39 -1.57847 0.00060 0.00153 0.00686 0.00797 -1.57050 D40 2.61133 0.00102 0.00076 0.01401 0.01428 2.62561 D41 0.46311 0.00417 0.00668 -0.03508 -0.02798 0.43513 D42 1.89211 0.00016 0.00264 -0.04732 -0.04475 1.84736 D43 -2.15180 -0.00030 0.00171 -0.04401 -0.04227 -2.19407 D44 -0.13577 -0.00014 0.00219 -0.04865 -0.04654 -0.18230 D45 -1.92081 0.00007 -0.00190 0.05079 0.04898 -1.87184 D46 2.12885 0.00060 -0.00114 0.04915 0.04800 2.17685 D47 0.11292 0.00047 -0.00154 0.05277 0.05135 0.16426 D48 0.16416 -0.00200 -0.00496 0.00490 -0.00014 0.16402 D49 2.64365 -0.00002 0.00636 -0.00825 -0.00188 2.64177 D50 -2.51780 -0.00143 -0.01026 0.02017 0.00980 -2.50801 D51 -0.03832 0.00055 0.00105 0.00703 0.00806 -0.03026 D52 1.05949 0.00146 -0.00027 0.04295 0.04284 1.10233 D53 -2.55917 0.00124 0.00486 0.02885 0.03371 -2.52546 D54 -0.04796 -0.00066 0.00031 -0.03730 -0.03702 -0.08498 D55 -2.81118 -0.00028 -0.00331 -0.02880 -0.03184 -2.84302 D56 -1.18341 -0.00021 0.00287 -0.05280 -0.04999 -1.23340 D57 2.63946 -0.00220 -0.00813 -0.04008 -0.04799 2.59147 D58 0.10867 -0.00018 -0.00200 0.02651 0.02454 0.13321 D59 2.70463 0.00167 0.00646 0.01879 0.02483 2.72946 Item Value Threshold Converged? Maximum Force 0.009253 0.000450 NO RMS Force 0.002378 0.000300 NO Maximum Displacement 0.213114 0.001800 NO RMS Displacement 0.044634 0.001200 NO Predicted change in Energy=-1.960168D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.182393 0.799373 0.197762 2 6 0 -1.931080 0.764992 -0.393453 3 6 0 -3.271767 3.129416 -0.367539 4 6 0 -3.873479 2.025147 0.229907 5 1 0 -3.696577 -0.113363 0.484337 6 1 0 -1.444358 -0.186020 -0.600058 7 1 0 -3.836842 4.058784 -0.466758 8 1 0 -4.907304 2.054799 0.555533 9 6 0 -1.764103 3.306888 -0.297176 10 1 0 -1.505800 3.869022 0.617261 11 1 0 -1.466997 3.942209 -1.166108 12 6 0 -1.004477 1.962903 -0.334633 13 1 0 -0.351264 1.871593 0.552126 14 1 0 -0.339023 1.918881 -1.231980 15 6 0 -4.763342 0.856701 -2.765209 16 6 0 -2.539073 1.300831 -2.438746 17 6 0 -3.236583 2.516968 -2.320173 18 1 0 -5.287964 0.479007 -1.880546 19 1 0 -1.513821 1.096176 -2.688479 20 1 0 -2.914595 3.513546 -2.591177 21 1 0 -5.216248 0.667832 -3.744000 22 8 0 -4.595004 2.289469 -2.627303 23 8 0 -3.427860 0.279060 -2.779306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384378 0.000000 3 C 2.399303 2.718200 0.000000 4 C 1.407536 2.397808 1.392267 0.000000 5 H 1.086093 2.158472 3.379611 2.160847 0.000000 6 H 2.151345 1.088122 3.792836 3.388028 2.500736 7 H 3.390229 3.806096 1.092190 2.149968 4.281480 8 H 2.163195 3.379657 2.163756 1.084299 2.484323 9 C 2.923036 2.549193 1.519704 2.523914 4.005413 10 H 3.522739 3.292022 2.153019 3.025859 4.547149 11 H 3.831468 3.302586 2.134372 3.378630 4.913518 12 C 2.525977 1.515600 2.549988 2.924680 3.496997 13 H 3.048035 2.148140 3.310172 3.540254 3.890471 14 H 3.373754 2.137577 3.288411 3.826328 4.283565 15 C 3.358852 3.695314 3.624755 3.335843 3.555076 16 C 2.759800 2.200001 2.858402 3.070340 3.447343 17 C 3.048453 2.913075 2.046731 2.674029 3.872404 18 H 2.975807 3.682648 3.657719 2.974110 2.911372 19 H 3.347030 2.356041 3.551225 3.866258 4.036604 20 H 3.900850 3.654016 2.284665 3.330661 4.819207 21 H 4.437495 4.693392 4.608784 4.408772 4.560538 22 O 3.492399 3.796130 2.750091 2.958735 4.032751 23 O 3.032147 2.858107 3.737046 3.507529 3.298116 6 7 8 9 10 6 H 0.000000 7 H 4.874435 0.000000 8 H 4.283533 2.491370 0.000000 9 C 3.520565 2.211415 3.489205 0.000000 10 H 4.234266 2.577764 3.855573 1.104043 0.000000 11 H 4.166917 2.473630 4.285099 1.116668 1.785291 12 C 2.209483 3.525970 4.004110 1.544257 2.188771 13 H 2.599260 4.239243 4.559723 2.185749 2.308012 14 H 2.460020 4.171270 4.907430 2.198016 2.929865 15 C 4.097658 4.049027 3.533198 4.592389 5.579136 16 C 2.605744 3.630323 3.891361 3.034990 4.123401 17 C 3.671105 2.484483 3.357766 2.623869 3.667721 18 H 4.105511 4.113315 2.926175 4.787647 5.660036 19 H 2.451602 4.371443 4.791481 3.266223 4.314702 20 H 4.451172 2.379282 4.000076 2.574642 3.522093 21 H 4.984034 4.913414 4.528256 5.546397 6.560156 22 O 4.490472 2.893655 3.206718 3.805080 4.750302 23 O 2.983237 4.449883 4.057481 4.254033 5.302717 11 12 13 14 15 11 H 0.000000 12 C 2.196116 0.000000 13 H 2.912840 1.105154 0.000000 14 H 2.317438 1.118034 1.784774 0.000000 15 C 4.789925 4.610905 5.612588 4.801419 0.000000 16 C 3.121832 2.687120 3.749346 2.584278 2.291550 17 C 2.548453 3.038363 4.122096 3.152416 2.299030 18 H 5.206148 4.789577 5.676988 5.194795 1.095678 19 H 3.227957 2.559538 3.529069 2.044110 3.259236 20 H 2.076082 3.338418 4.375731 3.320232 3.241447 21 H 5.605708 5.571356 6.601046 5.626962 1.094910 22 O 3.827672 4.272571 5.319089 4.494179 1.449199 23 O 4.457135 3.832041 4.806250 3.824153 1.455122 16 17 18 19 20 16 C 0.000000 17 C 1.406972 0.000000 18 H 2.922906 2.924845 0.000000 19 H 1.074892 2.263229 3.908683 0.000000 20 H 2.249524 1.081798 3.917435 2.795587 0.000000 21 H 3.044937 3.060337 1.874369 3.873702 3.837277 22 O 2.289063 1.411167 2.077405 3.304751 2.079290 23 O 1.396402 2.292515 2.075508 2.083140 3.280355 21 22 23 21 H 0.000000 22 O 2.064622 0.000000 23 O 2.068843 2.329608 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 -0.669798 0.705476 1.487874 2 6 0 -1.040451 1.361312 0.326411 3 6 0 -0.943300 -1.354897 0.289244 4 6 0 -0.635131 -0.701608 1.479476 5 1 0 -0.258413 1.246595 2.334957 6 1 0 -0.907900 2.437372 0.234029 7 1 0 -0.803787 -2.435931 0.220094 8 1 0 -0.214631 -1.237314 2.323220 9 6 0 -2.009470 -0.791370 -0.635536 10 1 0 -2.993805 -1.201059 -0.348919 11 1 0 -1.785660 -1.167408 -1.662889 12 6 0 -2.047129 0.752414 -0.629039 13 1 0 -3.059416 1.105987 -0.361406 14 1 0 -1.825721 1.149650 -1.650401 15 6 0 2.406518 0.029500 0.321158 16 6 0 0.619804 0.691164 -0.952049 17 6 0 0.600720 -0.714388 -0.891798 18 1 0 2.236118 0.069996 1.402746 19 1 0 0.206047 1.372811 -1.672849 20 1 0 0.274680 -1.421769 -1.642529 21 1 0 3.443518 0.021594 -0.030118 22 8 0 1.754110 -1.152045 -0.206569 23 8 0 1.745688 1.176278 -0.283478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9256516 1.0862691 1.0047574 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4579325805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo opt PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.006131 -0.006735 -0.001336 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.343452486800E-02 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9999 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 -0.003441734 0.003183955 0.000550070 2 6 0.002868392 0.003192561 -0.002563499 3 6 0.003143350 -0.000248695 -0.000346736 4 6 0.001347830 -0.005028199 0.000960222 5 1 0.000610461 -0.000709822 -0.000014072 6 1 -0.000306138 -0.000090035 0.000111881 7 1 -0.000018005 -0.000587909 -0.000698312 8 1 -0.000572200 0.000750410 -0.000111967 9 6 -0.001995947 -0.000806482 -0.006064725 10 1 -0.000042271 -0.000113519 0.000839402 11 1 0.004371846 -0.000257624 0.005711918 12 6 -0.001996617 -0.001461599 -0.005115044 13 1 0.000081472 -0.000176372 0.000673451 14 1 0.001105875 0.003177452 0.005944578 15 6 -0.000502110 -0.000256537 -0.000293013 16 6 0.003104746 0.002640185 0.007027840 17 6 0.002304389 0.003718698 0.001166783 18 1 -0.001601066 -0.000904542 0.000280402 19 1 -0.002771978 -0.001996838 -0.002945981 20 1 -0.002743967 -0.001726079 -0.003127655 21 1 -0.001614021 -0.000970638 -0.000468495 22 8 -0.001795021 0.001886561 -0.000568921 23 8 0.000462716 -0.003214931 -0.000948125 ------------------------------------------------------------------- Cartesian Forces: Max 0.007027840 RMS 0.002451826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004533537 RMS 0.001324788 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.51D-03 DEPred=-1.96D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 2.4000D+00 8.9998D-01 Trust test= 1.28D+00 RLast= 3.00D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00315 0.00825 0.00863 0.01413 0.02056 Eigenvalues --- 0.02180 0.02261 0.02297 0.02339 0.02565 Eigenvalues --- 0.02711 0.03491 0.03740 0.04409 0.05020 Eigenvalues --- 0.05482 0.06317 0.06843 0.07352 0.07717 Eigenvalues --- 0.07832 0.08502 0.09581 0.11113 0.11482 Eigenvalues --- 0.11718 0.13230 0.14038 0.14649 0.15323 Eigenvalues --- 0.15678 0.15723 0.16343 0.19403 0.20246 Eigenvalues --- 0.21062 0.23244 0.23289 0.28423 0.28549 Eigenvalues --- 0.29144 0.31516 0.31907 0.31949 0.33456 Eigenvalues --- 0.33598 0.33688 0.33722 0.33734 0.34192 Eigenvalues --- 0.35309 0.37226 0.37606 0.38366 0.39414 Eigenvalues --- 0.40531 0.43948 0.45184 0.46169 0.46870 Eigenvalues --- 0.538671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.52593704D-03 EMin= 3.15032076D-03 Quartic linear search produced a step of 0.56668. Iteration 1 RMS(Cart)= 0.03376793 RMS(Int)= 0.00623605 Iteration 2 RMS(Cart)= 0.00897917 RMS(Int)= 0.00033800 Iteration 3 RMS(Cart)= 0.00004248 RMS(Int)= 0.00033737 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033737 Iteration 1 RMS(Cart)= 0.00005344 RMS(Int)= 0.00001330 Iteration 2 RMS(Cart)= 0.00001047 RMS(Int)= 0.00001452 Iteration 3 RMS(Cart)= 0.00000308 RMS(Int)= 0.00001530 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00001556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61609 0.00120 0.00819 0.01058 0.01873 2.63482 R2 2.65986 -0.00351 -0.00846 -0.01542 -0.02409 2.63577 R3 2.05242 0.00030 0.00127 0.00163 0.00290 2.05531 R4 2.05625 -0.00008 -0.00255 -0.00301 -0.00556 2.05069 R5 2.86407 -0.00308 -0.00829 -0.00872 -0.01691 2.84715 R6 4.15740 -0.00249 0.00000 0.00000 0.00000 4.15740 R7 2.63100 0.00175 0.00506 0.01178 0.01669 2.64769 R8 2.06394 -0.00043 -0.00296 -0.00277 -0.00573 2.05821 R9 2.87182 -0.00182 -0.00893 -0.00853 -0.01739 2.85443 R10 3.86776 -0.00263 0.00000 0.00000 0.00000 3.86776 R11 2.04903 0.00053 0.00097 0.00207 0.00304 2.05207 R12 2.08634 0.00063 -0.00076 0.00121 0.00045 2.08679 R13 2.11020 -0.00159 -0.00843 -0.01466 -0.02317 2.08702 R14 2.91822 -0.00247 -0.00356 -0.01223 -0.01535 2.90287 R15 3.92323 0.00443 0.08146 0.17394 0.25524 4.17847 R16 2.08844 0.00060 -0.00133 0.00091 -0.00041 2.08802 R17 2.11278 -0.00453 -0.01022 -0.01730 -0.02744 2.08534 R18 3.86281 0.00303 0.07990 0.16802 0.24789 4.11069 R19 2.07053 0.00130 -0.00081 0.00564 0.00483 2.07536 R20 2.06908 0.00125 -0.00186 0.00434 0.00247 2.07155 R21 2.73859 0.00286 -0.00995 0.01466 0.00471 2.74330 R22 2.74978 0.00265 -0.00896 0.01498 0.00605 2.75584 R23 2.65879 -0.00012 -0.00696 0.00672 -0.00053 2.65826 R24 2.03125 0.00026 0.00086 -0.00151 -0.00089 2.03036 R25 2.63882 0.00357 -0.00681 0.01794 0.01114 2.64996 R26 2.04430 -0.00175 0.00019 -0.00478 -0.00466 2.03964 R27 2.66672 0.00309 -0.00539 0.01692 0.01150 2.67822 A1 2.06596 -0.00042 0.00254 -0.00349 -0.00115 2.06481 A2 2.11734 -0.00069 -0.00123 -0.00645 -0.00790 2.10944 A3 2.08678 0.00115 0.00269 0.00920 0.01173 2.09851 A4 2.10262 -0.00066 0.00302 -0.00167 0.00117 2.10379 A5 2.11345 0.00038 -0.00480 -0.01223 -0.01692 2.09653 A6 2.00942 0.00024 0.00257 0.00765 0.01014 2.01956 A7 2.08321 -0.00046 0.00176 -0.00139 0.00027 2.08348 A8 2.09614 0.00081 -0.00302 -0.01210 -0.01501 2.08114 A9 2.00216 -0.00010 0.00360 0.00717 0.01072 2.01288 A10 2.05864 -0.00052 0.00230 -0.00466 -0.00258 2.05606 A11 2.09302 0.00103 0.00309 0.00889 0.01193 2.10495 A12 2.11676 -0.00053 -0.00184 -0.00584 -0.00776 2.10900 A13 1.90701 -0.00003 -0.00448 -0.00835 -0.01300 1.89401 A14 1.86959 0.00222 -0.00159 0.02897 0.02678 1.89637 A15 1.96627 -0.00082 0.00285 -0.00194 0.00060 1.96688 A16 1.86772 -0.00029 0.00295 -0.00167 0.00138 1.86910 A17 1.92637 -0.00027 -0.00976 -0.01114 -0.02106 1.90531 A18 1.92347 -0.00072 0.01040 -0.00482 0.00586 1.92932 A19 1.80405 0.00086 -0.00720 -0.01848 -0.02660 1.77745 A20 1.96935 0.00085 0.00434 0.00012 0.00417 1.97352 A21 1.90413 -0.00064 -0.00537 -0.00767 -0.01290 1.89124 A22 1.87719 -0.00006 -0.00300 0.01879 0.01502 1.89221 A23 1.92111 -0.00012 -0.00930 -0.00810 -0.01764 1.90347 A24 1.92465 -0.00006 0.00961 -0.00470 0.00561 1.93026 A25 1.86393 -0.00003 0.00389 0.00219 0.00603 1.86995 A26 1.81900 -0.00306 -0.00962 -0.03258 -0.04253 1.77646 A27 2.05360 -0.00141 0.00090 -0.01135 -0.01046 2.04314 A28 1.89609 0.00058 0.00116 0.00382 0.00505 1.90114 A29 1.88643 0.00061 0.00066 0.00329 0.00400 1.89044 A30 1.87933 0.00066 -0.00073 0.00592 0.00522 1.88455 A31 1.87811 0.00061 -0.00151 0.00435 0.00291 1.88102 A32 1.86166 -0.00109 -0.00065 -0.00594 -0.00679 1.85487 A33 2.28764 -0.00078 0.00264 0.00108 0.00199 2.28963 A34 1.91504 0.00045 -0.00080 0.00015 -0.00077 1.91427 A35 1.99447 -0.00018 -0.00357 -0.02111 -0.02427 1.97020 A36 2.24927 0.00012 0.00156 -0.00116 -0.00077 2.24849 A37 1.89603 -0.00022 -0.00120 -0.00179 -0.00290 1.89314 A38 1.96114 0.00039 -0.00067 -0.01888 -0.01927 1.94187 A39 1.88179 0.00106 -0.01700 -0.03493 -0.05281 1.82898 A40 1.79855 -0.00225 -0.01743 -0.04329 -0.06194 1.73661 A41 1.86702 0.00070 -0.00120 0.00703 0.00550 1.87253 A42 1.86640 0.00014 -0.00098 0.00506 0.00378 1.87018 D1 -2.94751 -0.00041 -0.00280 0.01295 0.01004 -2.93747 D2 0.56987 -0.00031 -0.00582 0.03090 0.02494 0.59481 D3 0.02001 -0.00009 0.02097 0.00900 0.02984 0.04985 D4 -2.74579 0.00001 0.01795 0.02696 0.04475 -2.70104 D5 0.02847 0.00009 -0.00015 0.00069 0.00055 0.02902 D6 2.98868 -0.00011 0.01926 -0.00978 0.00969 2.99837 D7 -2.94218 -0.00005 -0.02300 0.00614 -0.01712 -2.95930 D8 0.01802 -0.00025 -0.00359 -0.00433 -0.00799 0.01004 D9 -0.53980 -0.00031 0.00606 -0.03060 -0.02447 -0.56427 D10 1.60128 -0.00034 -0.00681 -0.04644 -0.05330 1.54798 D11 -2.66633 -0.00074 -0.00664 -0.03777 -0.04495 -2.71128 D12 2.95872 -0.00003 0.00299 -0.01192 -0.00878 2.94994 D13 -1.18339 -0.00006 -0.00988 -0.02776 -0.03761 -1.22099 D14 0.83219 -0.00046 -0.00971 -0.01909 -0.02926 0.80293 D15 3.00950 -0.00038 -0.00185 -0.01988 -0.02171 2.98779 D16 0.05189 -0.00034 -0.02219 -0.01087 -0.03302 0.01887 D17 -0.62577 0.00016 0.00442 -0.03220 -0.02768 -0.65345 D18 2.69980 0.00019 -0.01591 -0.02319 -0.03900 2.66081 D19 -1.55129 0.00049 0.01061 0.05254 0.06306 -1.48823 D20 2.71445 -0.00034 0.01029 0.04325 0.05388 2.76832 D21 0.59652 -0.00045 -0.00329 0.03085 0.02747 0.62399 D22 1.11832 0.00089 0.01622 0.03877 0.05487 1.17319 D23 -0.89913 0.00006 0.01589 0.02947 0.04569 -0.85344 D24 -3.01705 -0.00005 0.00232 0.01707 0.01929 -2.99777 D25 -0.50067 0.00170 -0.01710 -0.00183 -0.01931 -0.51998 D26 -2.54412 0.00077 -0.01259 -0.00582 -0.01847 -2.56260 D27 1.64403 0.00168 -0.00843 0.01135 0.00280 1.64683 D28 -0.02844 0.00055 -0.00120 -0.00012 -0.00129 -0.02973 D29 -2.16001 0.00086 0.00951 0.01557 0.02496 -2.13505 D30 2.07109 0.00100 0.00447 0.02065 0.02495 2.09603 D31 2.10852 -0.00027 -0.01221 -0.02042 -0.03249 2.07604 D32 -0.02304 0.00005 -0.00151 -0.00473 -0.00624 -0.02928 D33 -2.07513 0.00019 -0.00654 0.00035 -0.00625 -2.08138 D34 -2.11542 -0.00124 -0.00805 -0.03228 -0.04009 -2.15552 D35 2.03620 -0.00092 0.00266 -0.01659 -0.01384 2.02235 D36 -0.01589 -0.00078 -0.00238 -0.01151 -0.01386 -0.02975 D37 -0.45721 0.00333 0.02679 0.03536 0.06141 -0.39580 D38 0.58361 0.00075 0.01384 -0.00141 0.01226 0.59586 D39 -1.57050 -0.00023 0.00452 -0.01087 -0.00658 -1.57707 D40 2.62561 -0.00004 0.00809 0.00019 0.00794 2.63354 D41 0.43513 0.00322 -0.01586 0.00877 -0.00595 0.42918 D42 1.84736 0.00045 -0.02536 0.02438 -0.00100 1.84637 D43 -2.19407 -0.00048 -0.02395 0.01679 -0.00711 -2.20118 D44 -0.18230 0.00002 -0.02637 0.02173 -0.00461 -0.18692 D45 -1.87184 -0.00033 0.02775 -0.02487 0.00294 -1.86890 D46 2.17685 0.00061 0.02720 -0.01584 0.01135 2.18821 D47 0.16426 0.00009 0.02910 -0.02184 0.00729 0.17155 D48 0.16402 -0.00164 -0.00008 -0.01326 -0.01347 0.15055 D49 2.64177 -0.00102 -0.00106 -0.05661 -0.05777 2.58400 D50 -2.50801 -0.00036 0.00555 0.04357 0.04913 -2.45887 D51 -0.03026 0.00027 0.00457 0.00022 0.00483 -0.02543 D52 1.10233 0.00096 0.02428 0.04041 0.06460 1.16693 D53 -2.52546 -0.00025 0.01910 -0.01371 0.00561 -2.51985 D54 -0.08498 -0.00030 -0.02098 0.01319 -0.00783 -0.09280 D55 -2.84302 0.00097 -0.01804 0.05416 0.03599 -2.80703 D56 -1.23340 0.00018 -0.02833 -0.03985 -0.06757 -1.30097 D57 2.59147 -0.00028 -0.02720 -0.00057 -0.02738 2.56409 D58 0.13321 -0.00009 0.01390 -0.01331 0.00054 0.13375 D59 2.72946 0.00036 0.01407 -0.04278 -0.02896 2.70050 Item Value Threshold Converged? Maximum Force 0.004560 0.000450 NO RMS Force 0.001293 0.000300 NO Maximum Displacement 0.177083 0.001800 NO RMS Displacement 0.037872 0.001200 NO Predicted change in Energy=-1.898465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.163360 0.797862 0.193019 2 6 0 -1.905095 0.770633 -0.407036 3 6 0 -3.260423 3.116998 -0.393315 4 6 0 -3.857606 2.007316 0.219103 5 1 0 -3.654423 -0.122281 0.501439 6 1 0 -1.415123 -0.174386 -0.617942 7 1 0 -3.836029 4.033405 -0.516375 8 1 0 -4.889492 2.045321 0.555211 9 6 0 -1.765104 3.302413 -0.287264 10 1 0 -1.542887 3.826289 0.659101 11 1 0 -1.431655 3.960881 -1.108813 12 6 0 -0.999150 1.971237 -0.318704 13 1 0 -0.392189 1.882382 0.600309 14 1 0 -0.301305 1.944998 -1.173145 15 6 0 -4.789560 0.869706 -2.753348 16 6 0 -2.550136 1.302657 -2.441951 17 6 0 -3.232608 2.529538 -2.353729 18 1 0 -5.317628 0.516919 -1.857353 19 1 0 -1.541671 1.073369 -2.733152 20 1 0 -2.914399 3.506286 -2.684885 21 1 0 -5.254912 0.656772 -3.722781 22 8 0 -4.599599 2.305434 -2.653259 23 8 0 -3.455600 0.280463 -2.760842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394287 0.000000 3 C 2.394076 2.709711 0.000000 4 C 1.394790 2.394522 1.401099 0.000000 5 H 1.087625 2.163971 3.383600 2.157818 0.000000 6 H 2.158530 1.085179 3.780053 3.380265 2.504035 7 H 3.380009 3.792907 1.089158 2.155557 4.282365 8 H 2.160294 3.384874 2.168423 1.085910 2.495353 9 C 2.908362 2.538475 1.510499 2.512419 3.990001 10 H 3.466199 3.256513 2.135557 2.976606 4.480473 11 H 3.833831 3.300655 2.137398 3.386003 4.919941 12 C 2.514454 1.506649 2.536079 2.908834 3.479358 13 H 3.003574 2.130638 3.276939 3.488559 3.830224 14 H 3.372490 2.130306 3.276905 3.819623 4.280336 15 C 3.366120 3.719561 3.599769 3.316348 3.586950 16 C 2.752077 2.200001 2.827234 3.047496 3.451585 17 C 3.080490 2.940348 2.046731 2.698667 3.919445 18 H 2.987277 3.716607 3.624350 2.943572 2.956134 19 H 3.356822 2.373718 3.550404 3.866733 4.044240 20 H 3.959782 3.700147 2.350015 3.401426 4.885365 21 H 4.441620 4.714701 4.595220 4.394871 4.583942 22 O 3.526592 3.829031 2.749432 2.981592 4.091366 23 O 3.013039 2.860897 3.699894 3.467522 3.293055 6 7 8 9 10 6 H 0.000000 7 H 4.855574 0.000000 8 H 4.286563 2.492099 0.000000 9 C 3.509981 2.208070 3.471577 0.000000 10 H 4.201494 2.585177 3.792414 1.104279 0.000000 11 H 4.164332 2.477348 4.288937 1.104405 1.776515 12 C 2.205963 3.512761 3.987980 1.536133 2.166326 13 H 2.600158 4.211165 4.500479 2.165449 2.259720 14 H 2.457770 4.157771 4.903952 2.184049 2.904808 15 C 4.127580 3.990270 3.512637 4.598583 5.561211 16 C 2.607090 3.580271 3.873901 3.042692 4.123080 17 C 3.691532 2.449817 3.382553 2.649751 3.689697 18 H 4.152540 4.044629 2.887868 4.779601 5.615437 19 H 2.459069 4.352010 4.792278 3.316765 4.368747 20 H 4.479668 2.414475 4.066157 2.666651 3.628455 21 H 5.007478 4.867845 4.512518 5.566054 6.559410 22 O 4.520277 2.852226 3.232023 3.824430 4.756912 23 O 2.993736 4.389411 4.020818 4.255414 5.284635 11 12 13 14 15 11 H 0.000000 12 C 2.184036 0.000000 13 H 2.884743 1.104935 0.000000 14 H 2.312058 1.103515 1.776885 0.000000 15 C 4.851328 4.637680 5.622224 4.878292 0.000000 16 C 3.177170 2.713067 3.774673 2.660773 2.302050 17 C 2.615720 3.072680 4.148871 3.213721 2.310592 18 H 5.246139 4.809546 5.671379 5.260328 1.098235 19 H 3.314862 2.632499 3.617702 2.175285 3.254331 20 H 2.211151 3.409306 4.448719 3.398711 3.236119 21 H 5.689223 5.605986 6.620975 5.718251 1.096218 22 O 3.893802 4.304076 5.335445 4.560262 1.451694 23 O 4.513428 3.854466 4.821615 3.903978 1.458325 16 17 18 19 20 16 C 0.000000 17 C 1.406693 0.000000 18 H 2.935668 2.940124 0.000000 19 H 1.074418 2.263550 3.915930 0.000000 20 H 2.246705 1.079332 3.923854 2.793886 0.000000 21 H 3.061619 3.077543 1.871714 3.865370 3.830791 22 O 2.291399 1.417253 2.085141 3.297771 2.069528 23 O 1.402298 2.296477 2.083111 2.071858 3.271789 21 22 23 21 H 0.000000 22 O 2.071569 0.000000 23 O 2.074719 2.328264 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 -0.690919 0.787818 1.435698 2 6 0 -1.073406 1.368436 0.227135 3 6 0 -0.908774 -1.333582 0.347671 4 6 0 -0.622240 -0.603371 1.508605 5 1 0 -0.315844 1.398320 2.253949 6 1 0 -0.959277 2.435746 0.067644 7 1 0 -0.724348 -2.406905 0.332482 8 1 0 -0.203613 -1.091121 2.383848 9 6 0 -2.004094 -0.852967 -0.574766 10 1 0 -2.969159 -1.243612 -0.206693 11 1 0 -1.838613 -1.287932 -1.576331 12 6 0 -2.078951 0.679075 -0.658107 13 1 0 -3.090197 1.007801 -0.357770 14 1 0 -1.921124 1.019561 -1.695848 15 6 0 2.408350 0.064616 0.339212 16 6 0 0.614368 0.642084 -0.982755 17 6 0 0.626568 -0.760692 -0.878555 18 1 0 2.224903 0.138553 1.419490 19 1 0 0.236427 1.291218 -1.750973 20 1 0 0.362165 -1.496867 -1.622259 21 1 0 3.453738 0.070004 0.009320 22 8 0 1.786576 -1.147606 -0.162115 23 8 0 1.728365 1.174698 -0.318096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9379374 1.0800544 0.9995687 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.2079926189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo opt PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999592 0.027632 0.000434 -0.007173 Ang= 3.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.536614984588E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 0.9999 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 0.001226976 -0.002911171 0.000359109 2 6 -0.006388437 0.002054805 -0.007626935 3 6 -0.002615500 -0.002596664 -0.009807246 4 6 -0.002236856 0.000844805 0.000317914 5 1 0.000542079 -0.000114036 -0.000659188 6 1 -0.000064754 -0.001046397 -0.000064272 7 1 -0.000761277 0.000924372 0.000541652 8 1 0.000128883 0.000477731 -0.000460715 9 6 -0.001516855 0.001730768 -0.001489647 10 1 0.000392208 0.002290182 0.001688104 11 1 0.004125318 0.002483844 0.001047419 12 6 0.000375116 -0.003105390 -0.001310454 13 1 0.002464342 -0.000764842 0.001474792 14 1 0.004657751 0.002382511 0.000363743 15 6 0.002366189 0.000958093 0.000712055 16 6 0.005874890 -0.006563132 0.007804674 17 6 -0.003022669 0.005022046 0.009759489 18 1 -0.000220219 0.000044096 -0.000525181 19 1 -0.001719593 -0.000954455 -0.001661614 20 1 -0.001441413 -0.000552249 -0.000507284 21 1 -0.000543479 -0.000255321 0.000117219 22 8 -0.000728681 -0.000188910 -0.000219441 23 8 -0.000894022 -0.000160689 0.000145807 ------------------------------------------------------------------- Cartesian Forces: Max 0.009807246 RMS 0.002966906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009578291 RMS 0.001669206 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.93D-03 DEPred=-1.90D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.47D-01 DXNew= 2.4000D+00 1.3416D+00 Trust test= 1.02D+00 RLast= 4.47D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00316 0.00648 0.00845 0.01440 0.02168 Eigenvalues --- 0.02178 0.02276 0.02298 0.02339 0.02490 Eigenvalues --- 0.02741 0.03389 0.03930 0.04426 0.05031 Eigenvalues --- 0.05645 0.06291 0.06877 0.07347 0.07656 Eigenvalues --- 0.07999 0.08385 0.09506 0.11079 0.11449 Eigenvalues --- 0.11707 0.12914 0.13981 0.14531 0.15274 Eigenvalues --- 0.15686 0.15748 0.16582 0.19358 0.20404 Eigenvalues --- 0.21179 0.23206 0.24774 0.28544 0.28761 Eigenvalues --- 0.31500 0.31904 0.31945 0.33441 0.33521 Eigenvalues --- 0.33698 0.33724 0.33789 0.34046 0.35006 Eigenvalues --- 0.35606 0.37226 0.37656 0.38938 0.39630 Eigenvalues --- 0.40296 0.44630 0.46051 0.46493 0.47459 Eigenvalues --- 0.542471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.53575454D-03 EMin= 3.16494110D-03 Quartic linear search produced a step of 0.20045. Iteration 1 RMS(Cart)= 0.04068659 RMS(Int)= 0.00366516 Iteration 2 RMS(Cart)= 0.00519405 RMS(Int)= 0.00017936 Iteration 3 RMS(Cart)= 0.00001496 RMS(Int)= 0.00017922 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017922 Iteration 1 RMS(Cart)= 0.00003188 RMS(Int)= 0.00001168 Iteration 2 RMS(Cart)= 0.00000953 RMS(Int)= 0.00001284 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00001359 Iteration 4 RMS(Cart)= 0.00000085 RMS(Int)= 0.00001384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63482 -0.00033 0.00375 0.00481 0.00846 2.64328 R2 2.63577 0.00313 -0.00483 -0.00114 -0.00607 2.62970 R3 2.05531 -0.00034 0.00058 -0.00056 0.00002 2.05533 R4 2.05069 0.00089 -0.00111 0.00005 -0.00106 2.04963 R5 2.84715 0.00354 -0.00339 0.01248 0.00910 2.85626 R6 4.15740 -0.00958 0.00000 0.00000 0.00000 4.15740 R7 2.64769 0.00129 0.00335 0.00909 0.01244 2.66014 R8 2.05821 0.00112 -0.00115 0.00080 -0.00035 2.05786 R9 2.85443 0.00387 -0.00349 0.01506 0.01165 2.86608 R10 3.86776 -0.00910 0.00000 0.00000 0.00000 3.86776 R11 2.05207 -0.00025 0.00061 -0.00029 0.00032 2.05240 R12 2.08679 0.00261 0.00009 0.01051 0.01060 2.09738 R13 2.08702 0.00109 -0.00465 -0.00114 -0.00572 2.08131 R14 2.90287 0.00559 -0.00308 0.02107 0.01822 2.92109 R15 4.17847 0.00185 0.05116 0.18060 0.23164 4.41011 R16 2.08802 0.00264 -0.00008 0.01039 0.01031 2.09833 R17 2.08534 0.00295 -0.00550 0.00164 -0.00385 2.08149 R18 4.11069 0.00239 0.04969 0.17759 0.22742 4.33811 R19 2.07536 -0.00034 0.00097 -0.00129 -0.00032 2.07504 R20 2.07155 0.00018 0.00050 -0.00062 -0.00012 2.07143 R21 2.74330 -0.00045 0.00094 -0.00781 -0.00684 2.73646 R22 2.75584 -0.00043 0.00121 -0.00675 -0.00548 2.75035 R23 2.65826 0.00401 -0.00011 0.01336 0.01308 2.67135 R24 2.03036 -0.00055 -0.00018 -0.00334 -0.00350 2.02686 R25 2.64996 -0.00012 0.00223 -0.00398 -0.00174 2.64822 R26 2.03964 0.00070 -0.00093 -0.00135 -0.00245 2.03719 R27 2.67822 -0.00020 0.00231 -0.00278 -0.00050 2.67772 A1 2.06481 0.00011 -0.00023 -0.00059 -0.00093 2.06388 A2 2.10944 -0.00074 -0.00158 -0.00791 -0.00946 2.09998 A3 2.09851 0.00058 0.00235 0.00767 0.01007 2.10858 A4 2.10379 -0.00112 0.00023 -0.00479 -0.00460 2.09919 A5 2.09653 0.00153 -0.00339 0.00498 0.00164 2.09817 A6 2.01956 -0.00025 0.00203 0.00241 0.00440 2.02396 A7 2.08348 -0.00036 0.00005 -0.00303 -0.00305 2.08043 A8 2.08114 0.00035 -0.00301 0.00100 -0.00197 2.07917 A9 2.01288 0.00009 0.00215 0.00161 0.00376 2.01664 A10 2.05606 0.00011 -0.00052 0.00079 0.00028 2.05634 A11 2.10495 0.00055 0.00239 0.00713 0.00952 2.11447 A12 2.10900 -0.00068 -0.00156 -0.00732 -0.00889 2.10010 A13 1.89401 0.00011 -0.00261 -0.00285 -0.00537 1.88863 A14 1.89637 -0.00007 0.00537 0.00840 0.01349 1.90985 A15 1.96688 -0.00029 0.00012 -0.00373 -0.00384 1.96304 A16 1.86910 -0.00056 0.00028 -0.00523 -0.00507 1.86403 A17 1.90531 0.00039 -0.00422 0.00208 -0.00226 1.90305 A18 1.92932 0.00039 0.00117 0.00113 0.00274 1.93206 A19 1.77745 -0.00433 -0.00533 -0.03227 -0.03771 1.73974 A20 1.97352 -0.00138 0.00084 -0.00630 -0.00544 1.96808 A21 1.89124 0.00047 -0.00259 -0.00319 -0.00585 1.88539 A22 1.89221 0.00128 0.00301 0.01474 0.01750 1.90971 A23 1.90347 0.00044 -0.00354 0.00308 -0.00056 1.90291 A24 1.93026 0.00002 0.00112 -0.00132 0.00002 1.93028 A25 1.86995 -0.00080 0.00121 -0.00719 -0.00595 1.86400 A26 1.77646 -0.00195 -0.00853 -0.01968 -0.02832 1.74814 A27 2.04314 -0.00050 -0.00210 -0.00455 -0.00665 2.03649 A28 1.90114 -0.00030 0.00101 0.00019 0.00125 1.90239 A29 1.89044 -0.00003 0.00080 0.00161 0.00248 1.89292 A30 1.88455 -0.00021 0.00105 0.00003 0.00110 1.88565 A31 1.88102 -0.00020 0.00058 0.00009 0.00067 1.88170 A32 1.85487 0.00145 -0.00136 0.00339 0.00186 1.85674 A33 2.28963 0.00058 0.00040 0.00677 0.00653 2.29615 A34 1.91427 -0.00081 -0.00015 -0.00359 -0.00377 1.91050 A35 1.97020 0.00042 -0.00487 -0.00464 -0.00922 1.96098 A36 2.24849 -0.00043 -0.00016 0.00055 -0.00039 2.24810 A37 1.89314 -0.00008 -0.00058 -0.00337 -0.00397 1.88917 A38 1.94187 0.00026 -0.00386 -0.00618 -0.00974 1.93214 A39 1.82898 -0.00092 -0.01059 -0.03721 -0.04810 1.78088 A40 1.73661 0.00129 -0.01242 -0.02494 -0.03802 1.69860 A41 1.87253 -0.00049 0.00110 -0.00234 -0.00153 1.87100 A42 1.87018 -0.00008 0.00076 -0.00114 -0.00059 1.86959 D1 -2.93747 0.00055 0.00201 0.01725 0.01926 -2.91822 D2 0.59481 0.00012 0.00500 0.00905 0.01401 0.60882 D3 0.04985 0.00021 0.00598 0.01189 0.01788 0.06773 D4 -2.70104 -0.00021 0.00897 0.00369 0.01263 -2.68842 D5 0.02902 0.00002 0.00011 -0.00593 -0.00587 0.02315 D6 2.99837 -0.00020 0.00194 -0.00278 -0.00078 2.99759 D7 -2.95930 0.00048 -0.00343 0.00081 -0.00269 -2.96199 D8 0.01004 0.00026 -0.00160 0.00396 0.00240 0.01244 D9 -0.56427 0.00038 -0.00491 -0.00106 -0.00586 -0.57013 D10 1.54798 0.00038 -0.01068 -0.00345 -0.01404 1.53395 D11 -2.71128 0.00036 -0.00901 -0.00581 -0.01493 -2.72620 D12 2.94994 0.00019 -0.00176 -0.00729 -0.00898 2.94096 D13 -1.22099 0.00019 -0.00754 -0.00967 -0.01715 -1.23815 D14 0.80293 0.00017 -0.00586 -0.01203 -0.01804 0.78489 D15 2.98779 0.00008 -0.00435 -0.00053 -0.00481 2.98299 D16 0.01887 0.00017 -0.00662 -0.00519 -0.01175 0.00712 D17 -0.65345 0.00027 -0.00555 -0.00101 -0.00651 -0.65996 D18 2.66081 0.00036 -0.00782 -0.00567 -0.01345 2.64736 D19 -1.48823 -0.00068 0.01264 0.00723 0.01991 -1.46833 D20 2.76832 -0.00004 0.01080 0.01045 0.02160 2.78993 D21 0.62399 -0.00030 0.00551 0.00550 0.01098 0.63497 D22 1.17319 -0.00063 0.01100 0.00549 0.01645 1.18964 D23 -0.85344 0.00001 0.00916 0.00870 0.01814 -0.83529 D24 -2.99777 -0.00025 0.00387 0.00375 0.00752 -2.99025 D25 -0.51998 0.00019 -0.00387 -0.00408 -0.00795 -0.52793 D26 -2.56260 0.00040 -0.00370 -0.00227 -0.00585 -2.56845 D27 1.64683 0.00004 0.00056 -0.00229 -0.00163 1.64520 D28 -0.02973 -0.00039 -0.00026 -0.00571 -0.00604 -0.03577 D29 -2.13505 -0.00040 0.00500 0.00030 0.00526 -2.12979 D30 2.09603 0.00030 0.00500 0.00798 0.01282 2.10885 D31 2.07604 -0.00018 -0.00651 -0.01031 -0.01684 2.05920 D32 -0.02928 -0.00018 -0.00125 -0.00430 -0.00554 -0.03482 D33 -2.08138 0.00051 -0.00125 0.00338 0.00203 -2.07936 D34 -2.15552 -0.00039 -0.00804 -0.01476 -0.02277 -2.17829 D35 2.02235 -0.00039 -0.00278 -0.00875 -0.01147 2.01088 D36 -0.02975 0.00030 -0.00278 -0.00107 -0.00391 -0.03366 D37 -0.39580 -0.00125 0.01231 0.00963 0.02116 -0.37464 D38 0.59586 -0.00203 0.00246 -0.01007 -0.00733 0.58853 D39 -1.57707 -0.00118 -0.00132 -0.01138 -0.01260 -1.58968 D40 2.63354 -0.00125 0.00159 -0.01005 -0.00841 2.62514 D41 0.42918 -0.00217 -0.00119 -0.01161 -0.01223 0.41696 D42 1.84637 0.00036 -0.00020 -0.03062 -0.03087 1.81550 D43 -2.20118 -0.00061 -0.00143 -0.03619 -0.03762 -2.23881 D44 -0.18692 -0.00022 -0.00092 -0.03439 -0.03539 -0.22230 D45 -1.86890 -0.00032 0.00059 0.02627 0.02688 -1.84202 D46 2.18821 0.00045 0.00228 0.03081 0.03306 2.22127 D47 0.17155 0.00007 0.00146 0.02905 0.03055 0.20210 D48 0.15055 0.00040 -0.00270 0.00233 -0.00039 0.15016 D49 2.58400 0.00015 -0.01158 -0.01433 -0.02590 2.55810 D50 -2.45887 -0.00004 0.00985 0.00778 0.01757 -2.44131 D51 -0.02543 -0.00029 0.00097 -0.00888 -0.00795 -0.03337 D52 1.16693 0.00023 0.01295 0.03075 0.04348 1.21041 D53 -2.51985 0.00040 0.00112 0.02554 0.02655 -2.49330 D54 -0.09280 0.00025 -0.00157 -0.01240 -0.01390 -0.10670 D55 -2.80703 -0.00024 0.00721 -0.01178 -0.00454 -2.81157 D56 -1.30097 -0.00058 -0.01354 -0.03802 -0.05144 -1.35240 D57 2.56409 -0.00022 -0.00549 -0.02196 -0.02735 2.53674 D58 0.13375 0.00018 0.00011 0.02661 0.02670 0.16045 D59 2.70050 -0.00030 -0.00580 0.01584 0.00979 2.71030 Item Value Threshold Converged? Maximum Force 0.005647 0.000450 NO RMS Force 0.001164 0.000300 NO Maximum Displacement 0.178307 0.001800 NO RMS Displacement 0.044359 0.001200 NO Predicted change in Energy=-8.899962D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.176990 0.797213 0.149601 2 6 0 -1.904185 0.775557 -0.430090 3 6 0 -3.255919 3.125270 -0.416429 4 6 0 -3.869824 2.003835 0.172704 5 1 0 -3.665240 -0.131164 0.437139 6 1 0 -1.421573 -0.169484 -0.654544 7 1 0 -3.832497 4.040031 -0.545382 8 1 0 -4.908037 2.049590 0.488286 9 6 0 -1.758461 3.311951 -0.264623 10 1 0 -1.568090 3.812196 0.707674 11 1 0 -1.392676 3.992320 -1.049694 12 6 0 -0.989197 1.971683 -0.301219 13 1 0 -0.409589 1.861127 0.639417 14 1 0 -0.260202 1.965739 -1.126924 15 6 0 -4.786856 0.864883 -2.692392 16 6 0 -2.541105 1.300514 -2.469392 17 6 0 -3.226582 2.533236 -2.375447 18 1 0 -5.271114 0.537068 -1.762998 19 1 0 -1.548493 1.061563 -2.798057 20 1 0 -2.926364 3.502636 -2.739164 21 1 0 -5.302429 0.621201 -3.628531 22 8 0 -4.598000 2.299800 -2.644841 23 8 0 -3.456530 0.277450 -2.750807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398765 0.000000 3 C 2.397179 2.710816 0.000000 4 C 1.391577 2.394945 1.407684 0.000000 5 H 1.087635 2.162300 3.391237 2.161019 0.000000 6 H 2.159315 1.084617 3.778482 3.376623 2.495452 7 H 3.380615 3.793214 1.088971 2.159430 4.288612 8 H 2.163256 3.389646 2.169122 1.086081 2.510547 9 C 2.916798 2.545960 1.516666 2.521959 3.997914 10 H 3.462676 3.260160 2.141085 2.975625 4.474519 11 H 3.851077 3.315587 2.150459 3.403615 4.937443 12 C 2.523699 1.511465 2.545990 2.919528 3.482577 13 H 3.005053 2.134508 3.288535 3.494483 3.822225 14 H 3.391551 2.145878 3.289929 3.836646 4.293900 15 C 3.266982 3.665485 3.554311 3.216665 3.470461 16 C 2.741675 2.199999 2.838194 3.039872 3.429475 17 C 3.064654 2.936424 2.046733 2.680876 3.898986 18 H 2.847992 3.629012 3.545849 2.803918 2.804633 19 H 3.377953 2.411552 3.584179 3.886112 4.045949 20 H 3.965739 3.716670 2.376154 3.408151 4.882555 21 H 4.338520 4.669252 4.558088 4.291086 4.447035 22 O 3.476484 3.805927 2.729176 2.925131 4.034629 23 O 2.959842 2.836126 3.687769 3.420253 3.220796 6 7 8 9 10 6 H 0.000000 7 H 4.852266 0.000000 8 H 4.287864 2.487391 0.000000 9 C 3.519363 2.215976 3.475666 0.000000 10 H 4.210805 2.597999 3.782877 1.109887 0.000000 11 H 4.180621 2.491853 4.300854 1.101380 1.775263 12 C 2.212777 3.524490 3.998336 1.545776 2.177262 13 H 2.611863 4.227017 4.504930 2.177529 2.270122 14 H 2.476106 4.171591 4.921209 2.191033 2.913026 15 C 4.067907 3.949939 3.396311 4.588396 5.532410 16 C 2.589965 3.588100 3.861520 3.085355 4.165219 17 C 3.677535 2.446773 3.355915 2.686513 3.727194 18 H 4.067782 3.977808 2.736388 4.720575 5.526578 19 H 2.475123 4.377498 4.802372 3.395087 4.456065 20 H 4.482689 2.433629 4.056452 2.742938 3.717719 21 H 4.952860 4.832692 4.375388 5.578147 6.552131 22 O 4.488690 2.832336 3.158355 3.840946 4.765192 23 O 2.955523 4.377473 3.967250 4.274663 5.293555 11 12 13 14 15 11 H 0.000000 12 C 2.192256 0.000000 13 H 2.891633 1.110390 0.000000 14 H 2.322820 1.101479 1.775731 0.000000 15 C 4.898957 4.622220 5.590520 4.914587 0.000000 16 C 3.252730 2.749519 3.810819 2.728967 2.298456 17 C 2.692538 3.102201 4.180501 3.268069 2.306146 18 H 5.243076 4.746548 5.582038 5.249279 1.098063 19 H 3.416195 2.715755 3.708454 2.295629 3.246050 20 H 2.333731 3.469871 4.521451 3.474161 3.228212 21 H 5.770704 5.612377 6.610044 5.787044 1.096154 22 O 3.960205 4.315516 5.340559 4.607837 1.448073 23 O 4.577504 3.867639 4.825505 3.962805 1.455423 16 17 18 19 20 16 C 0.000000 17 C 1.413616 0.000000 18 H 2.921436 2.922309 0.000000 19 H 1.072565 2.271652 3.899275 0.000000 20 H 2.251787 1.078033 3.904528 2.803718 0.000000 21 H 3.070827 3.087919 1.867692 3.869837 3.839183 22 O 2.293507 1.416987 2.082776 3.294875 2.061571 23 O 1.401377 2.298335 2.082279 2.063412 3.268491 21 22 23 21 H 0.000000 22 O 2.069194 0.000000 23 O 2.072657 2.324669 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 -0.628973 0.776315 1.431309 2 6 0 -1.051884 1.367629 0.236304 3 6 0 -0.900704 -1.337228 0.333326 4 6 0 -0.563331 -0.612391 1.491931 5 1 0 -0.224116 1.388758 2.233777 6 1 0 -0.921226 2.432489 0.076940 7 1 0 -0.716016 -2.410057 0.305245 8 1 0 -0.118105 -1.117112 2.344341 9 6 0 -2.040770 -0.846812 -0.538463 10 1 0 -2.991950 -1.229053 -0.113024 11 1 0 -1.944995 -1.281864 -1.545733 12 6 0 -2.105910 0.695767 -0.613495 13 1 0 -3.101641 1.033850 -0.256865 14 1 0 -2.008284 1.037471 -1.656071 15 6 0 2.369035 0.056188 0.351246 16 6 0 0.614677 0.652084 -1.008913 17 6 0 0.618447 -0.758062 -0.910001 18 1 0 2.142370 0.120064 1.423760 19 1 0 0.267630 1.310265 -1.781411 20 1 0 0.376490 -1.488904 -1.664642 21 1 0 3.428669 0.064114 0.070772 22 8 0 1.772010 -1.148820 -0.185811 23 8 0 1.721446 1.171201 -0.323758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9416219 1.0880815 1.0044428 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4512779423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo opt PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.003636 -0.007000 0.001863 Ang= -0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.617242155278E-02 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9998 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 0.002600638 -0.001934756 0.000483101 2 6 -0.005109553 0.005917381 -0.012226343 3 6 0.001178436 -0.005599565 -0.013655170 4 6 -0.000063716 0.003165340 0.000913649 5 1 0.000102549 0.000341072 -0.000317441 6 1 0.000618457 -0.000844215 0.000572510 7 1 -0.000087685 0.000857046 0.000860501 8 1 0.000411599 -0.000022460 -0.000313282 9 6 -0.003339947 -0.003322610 0.000753598 10 1 -0.000096010 0.000528380 -0.000733950 11 1 0.003029957 0.001802571 0.000051826 12 6 -0.004386803 -0.001264706 0.001028208 13 1 0.000630298 -0.000090011 -0.000745662 14 1 0.003207722 0.001535245 -0.000203675 15 6 -0.000622669 -0.000722689 -0.000639384 16 6 0.005745698 -0.003988679 0.012814863 17 6 -0.000373905 0.004634354 0.013389267 18 1 -0.000493811 -0.000339609 -0.000274053 19 1 -0.000634638 0.000079118 -0.000617070 20 1 -0.000121244 -0.000213881 0.000349618 21 1 -0.000425821 -0.000137727 -0.000231488 22 8 -0.001169124 0.000848777 -0.000660255 23 8 -0.000600428 -0.001228374 -0.000599368 ------------------------------------------------------------------- Cartesian Forces: Max 0.013655170 RMS 0.003706927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011491956 RMS 0.001672562 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -8.06D-04 DEPred=-8.90D-04 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 2.4000D+00 1.1023D+00 Trust test= 9.06D-01 RLast= 3.67D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00350 0.00582 0.00867 0.01458 0.02176 Eigenvalues --- 0.02217 0.02261 0.02314 0.02370 0.02385 Eigenvalues --- 0.02760 0.03281 0.04413 0.04801 0.05032 Eigenvalues --- 0.05871 0.06287 0.07078 0.07318 0.07613 Eigenvalues --- 0.08103 0.08485 0.09463 0.11102 0.11475 Eigenvalues --- 0.11648 0.12769 0.13977 0.14508 0.15045 Eigenvalues --- 0.15705 0.15752 0.16503 0.19278 0.20366 Eigenvalues --- 0.21529 0.23191 0.24434 0.28522 0.28789 Eigenvalues --- 0.31468 0.31899 0.31948 0.33417 0.33644 Eigenvalues --- 0.33702 0.33725 0.34043 0.34239 0.35149 Eigenvalues --- 0.36699 0.37230 0.38106 0.38853 0.39058 Eigenvalues --- 0.40098 0.44392 0.45810 0.46712 0.49587 Eigenvalues --- 0.530271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.06251661D-04 EMin= 3.49646498D-03 Quartic linear search produced a step of -0.01349. Iteration 1 RMS(Cart)= 0.02988435 RMS(Int)= 0.00040051 Iteration 2 RMS(Cart)= 0.00048041 RMS(Int)= 0.00006425 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00006425 Iteration 1 RMS(Cart)= 0.00001251 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64328 -0.00172 -0.00011 0.00344 0.00331 2.64659 R2 2.62970 0.00151 0.00008 -0.00051 -0.00043 2.62927 R3 2.05533 -0.00042 0.00000 -0.00067 -0.00067 2.05467 R4 2.04963 0.00089 0.00001 0.00231 0.00232 2.05195 R5 2.85626 -0.00202 -0.00012 -0.00343 -0.00357 2.85269 R6 4.15740 -0.01149 0.00000 0.00000 0.00000 4.15740 R7 2.66014 -0.00168 -0.00017 0.00413 0.00398 2.66412 R8 2.05786 0.00066 0.00000 0.00169 0.00170 2.05956 R9 2.86608 -0.00193 -0.00016 -0.00196 -0.00211 2.86398 R10 3.86776 -0.01147 0.00000 0.00000 0.00000 3.86776 R11 2.05240 -0.00049 0.00000 -0.00077 -0.00078 2.05162 R12 2.09738 -0.00042 -0.00014 0.00195 0.00181 2.09919 R13 2.08131 0.00060 0.00008 -0.00071 -0.00061 2.08070 R14 2.92109 -0.00098 -0.00025 0.00002 -0.00024 2.92085 R15 4.41011 -0.00008 -0.00312 0.09916 0.09603 4.50614 R16 2.09833 -0.00029 -0.00014 0.00221 0.00207 2.10041 R17 2.08149 0.00135 0.00005 0.00082 0.00087 2.08237 R18 4.33811 0.00044 -0.00307 0.10492 0.10191 4.44002 R19 2.07504 0.00009 0.00000 -0.00013 -0.00012 2.07492 R20 2.07143 0.00043 0.00000 0.00095 0.00095 2.07238 R21 2.73646 0.00158 0.00009 -0.00031 -0.00029 2.73617 R22 2.75035 0.00122 0.00007 -0.00094 -0.00092 2.74943 R23 2.67135 0.00096 -0.00018 0.00645 0.00638 2.67773 R24 2.02686 0.00011 0.00005 -0.00105 -0.00095 2.02590 R25 2.64822 0.00207 0.00002 0.00415 0.00421 2.65243 R26 2.03719 0.00068 0.00003 0.00037 0.00039 2.03758 R27 2.67772 0.00180 0.00001 0.00385 0.00387 2.68159 A1 2.06388 -0.00017 0.00001 -0.00021 -0.00023 2.06366 A2 2.09998 0.00010 0.00013 -0.00368 -0.00354 2.09645 A3 2.10858 0.00005 -0.00014 0.00433 0.00420 2.11279 A4 2.09919 0.00006 0.00006 -0.00240 -0.00238 2.09681 A5 2.09817 -0.00033 -0.00002 -0.00597 -0.00607 2.09210 A6 2.02396 0.00002 -0.00006 0.00176 0.00163 2.02559 A7 2.08043 0.00032 0.00004 -0.00162 -0.00173 2.07870 A8 2.07917 -0.00077 0.00003 -0.00987 -0.00994 2.06922 A9 2.01664 0.00000 -0.00005 -0.00072 -0.00091 2.01573 A10 2.05634 -0.00011 0.00000 0.00026 0.00027 2.05661 A11 2.11447 0.00010 -0.00013 0.00422 0.00409 2.11856 A12 2.10010 -0.00002 0.00012 -0.00410 -0.00399 2.09611 A13 1.88863 0.00006 0.00007 -0.00615 -0.00606 1.88258 A14 1.90985 -0.00039 -0.00018 0.01669 0.01656 1.92641 A15 1.96304 0.00062 0.00005 0.00264 0.00266 1.96569 A16 1.86403 -0.00042 0.00007 -0.00868 -0.00861 1.85542 A17 1.90305 0.00004 0.00003 -0.00102 -0.00097 1.90208 A18 1.93206 0.00004 -0.00004 -0.00427 -0.00444 1.92762 A19 1.73974 -0.00406 0.00051 -0.03230 -0.03168 1.70806 A20 1.96808 0.00005 0.00007 -0.00071 -0.00060 1.96747 A21 1.88539 0.00032 0.00008 -0.00370 -0.00366 1.88173 A22 1.90971 0.00013 -0.00024 0.01758 0.01741 1.92712 A23 1.90291 -0.00001 0.00001 0.00006 0.00008 1.90299 A24 1.93028 -0.00004 0.00000 -0.00499 -0.00516 1.92512 A25 1.86400 -0.00047 0.00008 -0.00882 -0.00871 1.85530 A26 1.74814 -0.00288 0.00038 -0.02498 -0.02457 1.72357 A27 2.03649 -0.00045 0.00009 -0.00803 -0.00794 2.02855 A28 1.90239 0.00030 -0.00002 0.00213 0.00214 1.90453 A29 1.89292 0.00021 -0.00003 0.00157 0.00157 1.89449 A30 1.88565 0.00009 -0.00001 0.00036 0.00042 1.88607 A31 1.88170 0.00021 -0.00001 0.00164 0.00170 1.88340 A32 1.85674 -0.00036 -0.00003 0.00329 0.00301 1.85975 A33 2.29615 -0.00062 -0.00009 -0.00091 -0.00109 2.29506 A34 1.91050 -0.00028 0.00005 -0.00201 -0.00213 1.90837 A35 1.96098 0.00039 0.00012 -0.01159 -0.01165 1.94934 A36 2.24810 -0.00099 0.00001 -0.00153 -0.00157 2.24654 A37 1.88917 0.00005 0.00005 0.00024 0.00020 1.88937 A38 1.93214 0.00010 0.00013 -0.01193 -0.01186 1.92027 A39 1.78088 0.00064 0.00065 -0.01161 -0.01090 1.76998 A40 1.69860 0.00174 0.00051 -0.00156 -0.00107 1.69752 A41 1.87100 0.00021 0.00002 0.00392 0.00370 1.87470 A42 1.86959 0.00040 0.00001 0.00454 0.00438 1.87398 D1 -2.91822 -0.00030 -0.00026 -0.00905 -0.00927 -2.92749 D2 0.60882 0.00046 -0.00019 0.01033 0.01014 0.61896 D3 0.06773 -0.00041 -0.00024 -0.00546 -0.00568 0.06205 D4 -2.68842 0.00034 -0.00017 0.01391 0.01373 -2.67469 D5 0.02315 0.00015 0.00008 0.00150 0.00158 0.02474 D6 2.99759 -0.00004 0.00001 0.00368 0.00370 3.00128 D7 -2.96199 0.00027 0.00004 -0.00136 -0.00132 -2.96331 D8 0.01244 0.00007 -0.00003 0.00082 0.00079 0.01323 D9 -0.57013 -0.00051 0.00008 -0.00881 -0.00874 -0.57887 D10 1.53395 -0.00028 0.00019 -0.01169 -0.01149 1.52246 D11 -2.72620 -0.00059 0.00020 -0.01482 -0.01459 -2.74079 D12 2.94096 0.00020 0.00012 0.01056 0.01067 2.95163 D13 -1.23815 0.00044 0.00023 0.00768 0.00793 -1.23022 D14 0.78489 0.00012 0.00024 0.00454 0.00482 0.78971 D15 2.98299 0.00049 0.00006 0.01489 0.01494 2.99792 D16 0.00712 0.00067 0.00016 0.01190 0.01205 0.01917 D17 -0.65996 -0.00050 0.00009 -0.01193 -0.01183 -0.67179 D18 2.64736 -0.00032 0.00018 -0.01492 -0.01471 2.63264 D19 -1.46833 0.00021 -0.00027 0.01636 0.01608 -1.45225 D20 2.78993 0.00088 -0.00029 0.02110 0.02083 2.81076 D21 0.63497 0.00068 -0.00015 0.01259 0.01244 0.64741 D22 1.18964 -0.00065 -0.00022 -0.00964 -0.00986 1.17978 D23 -0.83529 0.00003 -0.00024 -0.00490 -0.00510 -0.84039 D24 -2.99025 -0.00017 -0.00010 -0.01340 -0.01349 -3.00374 D25 -0.52793 0.00051 0.00011 -0.00262 -0.00259 -0.53052 D26 -2.56845 0.00087 0.00008 0.00075 0.00082 -2.56763 D27 1.64520 0.00105 0.00002 0.00949 0.00943 1.65463 D28 -0.03577 -0.00018 0.00008 -0.00296 -0.00290 -0.03868 D29 -2.12979 -0.00061 -0.00007 0.00211 0.00203 -2.12776 D30 2.10885 -0.00001 -0.00017 0.01569 0.01549 2.12435 D31 2.05920 0.00032 0.00023 -0.00969 -0.00948 2.04972 D32 -0.03482 -0.00011 0.00007 -0.00462 -0.00455 -0.03936 D33 -2.07936 0.00049 -0.00003 0.00896 0.00892 -2.07044 D34 -2.17829 -0.00015 0.00031 -0.02336 -0.02307 -2.20136 D35 2.01088 -0.00057 0.00015 -0.01829 -0.01813 1.99274 D36 -0.03366 0.00003 0.00005 -0.00470 -0.00467 -0.03833 D37 -0.37464 -0.00018 -0.00029 0.00066 0.00038 -0.37427 D38 0.58853 -0.00121 0.00010 -0.00481 -0.00458 0.58395 D39 -1.58968 -0.00134 0.00017 -0.01282 -0.01253 -1.60221 D40 2.62514 -0.00103 0.00011 -0.00494 -0.00478 2.62036 D41 0.41696 -0.00158 0.00016 0.00032 0.00040 0.41735 D42 1.81550 0.00030 0.00042 0.04389 0.04429 1.85979 D43 -2.23881 -0.00001 0.00051 0.03550 0.03605 -2.20276 D44 -0.22230 0.00010 0.00048 0.03922 0.03974 -0.18256 D45 -1.84202 -0.00040 -0.00036 -0.04191 -0.04226 -1.88428 D46 2.22127 -0.00011 -0.00045 -0.03406 -0.03456 2.18671 D47 0.20210 -0.00013 -0.00041 -0.03690 -0.03738 0.16472 D48 0.15016 0.00005 0.00001 -0.00758 -0.00758 0.14258 D49 2.55810 -0.00106 0.00035 -0.03185 -0.03153 2.52657 D50 -2.44131 0.00104 -0.00024 0.02798 0.02777 -2.41354 D51 -0.03337 -0.00008 0.00011 0.00372 0.00381 -0.02956 D52 1.21041 -0.00071 -0.00059 0.00796 0.00726 1.21767 D53 -2.49330 -0.00188 -0.00036 -0.02601 -0.02637 -2.51967 D54 -0.10670 0.00010 0.00019 0.02107 0.02129 -0.08541 D55 -2.81157 0.00118 0.00006 0.04629 0.04620 -2.76537 D56 -1.35240 0.00060 0.00069 -0.00623 -0.00548 -1.35788 D57 2.53674 0.00177 0.00037 0.01447 0.01483 2.55157 D58 0.16045 0.00002 -0.00036 -0.02708 -0.02744 0.13300 D59 2.71030 -0.00137 -0.00013 -0.04296 -0.04302 2.66727 Item Value Threshold Converged? Maximum Force 0.002205 0.000450 NO RMS Force 0.000786 0.000300 NO Maximum Displacement 0.147299 0.001800 NO RMS Displacement 0.029905 0.001200 NO Predicted change in Energy=-3.680322D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.161597 0.807812 0.170442 2 6 0 -1.894294 0.782203 -0.425147 3 6 0 -3.247019 3.133273 -0.412736 4 6 0 -3.853762 2.014552 0.193765 5 1 0 -3.641707 -0.120060 0.471657 6 1 0 -1.412205 -0.166611 -0.640564 7 1 0 -3.822865 4.051483 -0.527229 8 1 0 -4.886675 2.067600 0.523849 9 6 0 -1.750241 3.316605 -0.261274 10 1 0 -1.564760 3.812352 0.715357 11 1 0 -1.367898 4.002049 -1.033485 12 6 0 -0.980215 1.976962 -0.299322 13 1 0 -0.401498 1.864628 0.642946 14 1 0 -0.241568 1.983640 -1.117019 15 6 0 -4.804992 0.854937 -2.737797 16 6 0 -2.558610 1.283704 -2.461609 17 6 0 -3.245747 2.519185 -2.365172 18 1 0 -5.330530 0.501287 -1.840945 19 1 0 -1.573254 1.044193 -2.809490 20 1 0 -2.950840 3.485997 -2.740546 21 1 0 -5.286115 0.637208 -3.698929 22 8 0 -4.617752 2.287618 -2.643806 23 8 0 -3.475809 0.263598 -2.758660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400514 0.000000 3 C 2.398991 2.712480 0.000000 4 C 1.391351 2.396091 1.409793 0.000000 5 H 1.087283 2.161432 3.394423 2.163045 0.000000 6 H 2.160464 1.085846 3.782549 3.378576 2.491963 7 H 3.383108 3.797104 1.089870 2.160989 4.293293 8 H 2.165146 3.392224 2.168253 1.085670 2.517643 9 C 2.910729 2.543777 1.515551 2.515392 3.990677 10 H 3.445878 3.254403 2.136291 2.956970 4.453870 11 H 3.856156 3.318821 2.161295 3.411129 4.942412 12 C 2.519130 1.509576 2.547217 2.915787 3.474975 13 H 2.993036 2.130940 3.289516 3.484589 3.803588 14 H 3.400985 2.157230 3.293996 3.842792 4.302371 15 C 3.340782 3.718307 3.608879 3.292963 3.550274 16 C 2.741854 2.199999 2.844766 3.043447 3.427493 17 C 3.060264 2.933808 2.046732 2.678152 3.894868 18 H 2.973871 3.727079 3.648033 2.934427 2.930243 19 H 3.385071 2.420082 3.593073 3.893823 4.049681 20 H 3.961179 3.713201 2.372938 3.404497 4.878442 21 H 4.417547 4.716262 4.602968 4.370558 4.546573 22 O 3.497171 3.821772 2.751675 2.951280 4.056561 23 O 2.995754 2.866256 3.713588 3.453332 3.257248 6 7 8 9 10 6 H 0.000000 7 H 4.859674 0.000000 8 H 4.291794 2.484400 0.000000 9 C 3.520074 2.215072 3.466071 0.000000 10 H 4.206416 2.588482 3.757120 1.110845 0.000000 11 H 4.187370 2.507110 4.306874 1.101058 1.770081 12 C 2.213135 3.526504 3.993276 1.545649 2.177136 13 H 2.606694 4.225801 4.491347 2.178293 2.269813 14 H 2.494189 4.177261 4.927120 2.187508 2.907339 15 C 4.117396 4.008627 3.480741 4.639448 5.582981 16 C 2.594968 3.605658 3.866179 3.102841 4.180300 17 C 3.680984 2.461512 3.353061 2.701630 3.740008 18 H 4.152141 4.074652 2.870992 4.820772 5.628397 19 H 2.489221 4.394685 4.810122 3.418858 4.481888 20 H 4.485405 2.445194 4.051615 2.759876 3.737778 21 H 5.000690 4.884471 4.476319 5.612401 6.589077 22 O 4.506855 2.867571 3.186654 3.867543 4.788481 23 O 2.988289 4.409967 4.002478 4.305273 5.321142 11 12 13 14 15 11 H 0.000000 12 C 2.188668 0.000000 13 H 2.883213 1.111487 0.000000 14 H 2.312914 1.101940 1.771219 0.000000 15 C 4.962117 4.672688 5.642664 4.972498 0.000000 16 C 3.293438 2.765397 3.824770 2.768848 2.303553 17 C 2.738356 3.113579 4.191297 3.296936 2.310804 18 H 5.348811 4.845561 5.685400 5.349671 1.097999 19 H 3.456194 2.742754 3.737037 2.349555 3.238069 20 H 2.384548 3.481396 4.536077 3.497580 3.218752 21 H 5.811985 5.647392 6.649656 5.824654 1.096659 22 O 4.011727 4.338754 5.362691 4.644832 1.447919 23 O 4.625531 3.900250 4.856502 4.014206 1.454938 16 17 18 19 20 16 C 0.000000 17 C 1.416993 0.000000 18 H 2.946344 2.948397 0.000000 19 H 1.072060 2.273819 3.917901 0.000000 20 H 2.254272 1.078240 3.921824 2.804443 0.000000 21 H 3.064017 3.079585 1.863479 3.839541 3.806259 22 O 2.298065 1.419034 2.084134 3.292799 2.055254 23 O 1.403606 2.301181 2.082952 2.057092 3.264931 21 22 23 21 H 0.000000 22 O 2.069745 0.000000 23 O 2.073861 2.326775 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 -0.659982 0.756765 1.438129 2 6 0 -1.062090 1.365443 0.242612 3 6 0 -0.917622 -1.342449 0.305838 4 6 0 -0.599001 -0.632574 1.481454 5 1 0 -0.270592 1.360973 2.253906 6 1 0 -0.932794 2.434726 0.104854 7 1 0 -0.747428 -2.418472 0.273808 8 1 0 -0.173317 -1.153529 2.333556 9 6 0 -2.052179 -0.835389 -0.561666 10 1 0 -3.004040 -1.218473 -0.136007 11 1 0 -1.976082 -1.255608 -1.576531 12 6 0 -2.112493 0.708000 -0.619503 13 1 0 -3.108269 1.045600 -0.259142 14 1 0 -2.026756 1.055178 -1.661802 15 6 0 2.413134 0.046469 0.337100 16 6 0 0.628996 0.669169 -0.980264 17 6 0 0.627059 -0.745368 -0.896896 18 1 0 2.241078 0.102981 1.420062 19 1 0 0.304162 1.335535 -1.754701 20 1 0 0.397507 -1.465933 -1.665462 21 1 0 3.460512 0.047857 0.012051 22 8 0 1.783737 -1.150005 -0.181338 23 8 0 1.746399 1.173601 -0.296840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9493677 1.0712879 0.9873541 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4688107828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo opt PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.006318 0.003018 0.001163 Ang= -0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.649218566861E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9998 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 0.000758313 -0.000440592 0.000313615 2 6 -0.005697691 0.004947495 -0.014985147 3 6 0.000675142 -0.006618086 -0.015885360 4 6 0.000071878 0.000957264 0.000416366 5 1 -0.000306778 0.000469966 -0.000261636 6 1 0.000330411 -0.000206875 0.000221667 7 1 0.000141314 0.000178814 -0.000003137 8 1 0.000237206 -0.000474093 -0.000286628 9 6 -0.002130484 -0.002520987 0.001173187 10 1 0.000034739 0.000399697 -0.000655958 11 1 0.001600788 0.001594849 -0.000655051 12 6 -0.003238480 -0.000320518 0.001175543 13 1 0.000436713 0.000059264 -0.000769902 14 1 0.002075474 0.000348113 -0.000583501 15 6 -0.000385060 -0.000662584 0.000470455 16 6 0.004887449 -0.003656225 0.014147591 17 6 -0.000388603 0.005363356 0.014869705 18 1 0.000145601 0.000092741 0.000153494 19 1 0.000073649 0.000479232 0.000056839 20 1 0.000605379 -0.000118232 0.000590496 21 1 -0.000160058 -0.000083567 -0.000326169 22 8 0.000370820 0.000339014 0.000385403 23 8 -0.000137721 -0.000128046 0.000438128 ------------------------------------------------------------------- Cartesian Forces: Max 0.015885360 RMS 0.004005457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015860042 RMS 0.002044804 Search for a local minimum. Step number 11 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 9 10 11 DE= -3.20D-04 DEPred=-3.68D-04 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 2.4000D+00 6.3433D-01 Trust test= 8.69D-01 RLast= 2.11D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00362 0.00516 0.00881 0.01477 0.02059 Eigenvalues --- 0.02176 0.02288 0.02324 0.02379 0.02455 Eigenvalues --- 0.02771 0.03545 0.04429 0.05016 0.05061 Eigenvalues --- 0.06240 0.06342 0.06958 0.07253 0.07596 Eigenvalues --- 0.08200 0.08287 0.09445 0.11134 0.11477 Eigenvalues --- 0.11545 0.12550 0.13776 0.14600 0.15246 Eigenvalues --- 0.15736 0.15847 0.16607 0.19220 0.20318 Eigenvalues --- 0.21695 0.23185 0.24701 0.28554 0.28790 Eigenvalues --- 0.31511 0.31875 0.31967 0.32924 0.33637 Eigenvalues --- 0.33697 0.33725 0.34063 0.34276 0.34715 Eigenvalues --- 0.36482 0.37231 0.38121 0.38813 0.39562 Eigenvalues --- 0.39996 0.44543 0.45936 0.47570 0.49841 Eigenvalues --- 0.529231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-7.01437041D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93139 0.06861 Iteration 1 RMS(Cart)= 0.01387638 RMS(Int)= 0.00010520 Iteration 2 RMS(Cart)= 0.00014757 RMS(Int)= 0.00001251 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001251 Iteration 1 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64659 -0.00064 -0.00023 -0.00042 -0.00065 2.64594 R2 2.62927 -0.00054 0.00003 -0.00099 -0.00096 2.62831 R3 2.05467 -0.00034 0.00005 -0.00137 -0.00132 2.05334 R4 2.05195 0.00028 -0.00016 0.00159 0.00144 2.05339 R5 2.85269 -0.00062 0.00024 -0.00321 -0.00297 2.84972 R6 4.15740 -0.01518 0.00000 0.00000 0.00000 4.15740 R7 2.66412 -0.00071 -0.00027 -0.00009 -0.00037 2.66375 R8 2.05956 0.00008 -0.00012 0.00084 0.00072 2.06028 R9 2.86398 -0.00064 0.00014 -0.00323 -0.00309 2.86089 R10 3.86776 -0.01586 0.00000 0.00000 0.00000 3.86776 R11 2.05162 -0.00034 0.00005 -0.00140 -0.00135 2.05027 R12 2.09919 -0.00039 -0.00012 0.00014 0.00002 2.09921 R13 2.08070 0.00160 0.00004 0.00500 0.00505 2.08574 R14 2.92085 -0.00118 0.00002 -0.00156 -0.00153 2.91932 R15 4.50614 -0.00090 -0.00659 0.04867 0.04209 4.54824 R16 2.10041 -0.00043 -0.00014 0.00009 -0.00005 2.10036 R17 2.08237 0.00144 -0.00006 0.00526 0.00521 2.08757 R18 4.44002 -0.00061 -0.00699 0.05061 0.04361 4.48363 R19 2.07492 0.00003 0.00001 0.00001 0.00002 2.07494 R20 2.07238 0.00037 -0.00007 0.00149 0.00142 2.07381 R21 2.73617 0.00046 0.00002 0.00191 0.00193 2.73810 R22 2.74943 -0.00003 0.00006 0.00026 0.00033 2.74977 R23 2.67773 0.00012 -0.00044 0.00182 0.00137 2.67909 R24 2.02590 0.00002 0.00007 0.00034 0.00039 2.02629 R25 2.65243 0.00026 -0.00029 0.00232 0.00204 2.65447 R26 2.03758 -0.00011 -0.00003 0.00061 0.00058 2.03816 R27 2.68159 -0.00012 -0.00027 0.00115 0.00088 2.68247 A1 2.06366 -0.00025 0.00002 -0.00196 -0.00195 2.06170 A2 2.09645 0.00053 0.00024 0.00117 0.00140 2.09784 A3 2.11279 -0.00031 -0.00029 -0.00044 -0.00074 2.11204 A4 2.09681 -0.00002 0.00016 -0.00127 -0.00113 2.09568 A5 2.09210 0.00023 0.00042 -0.00246 -0.00206 2.09003 A6 2.02559 -0.00026 -0.00011 -0.00112 -0.00125 2.02434 A7 2.07870 -0.00002 0.00012 -0.00015 -0.00004 2.07867 A8 2.06922 0.00034 0.00068 -0.00338 -0.00271 2.06651 A9 2.01573 -0.00035 0.00006 -0.00194 -0.00188 2.01386 A10 2.05661 -0.00024 -0.00002 -0.00190 -0.00194 2.05467 A11 2.11856 -0.00031 -0.00028 -0.00041 -0.00070 2.11786 A12 2.09611 0.00051 0.00027 0.00086 0.00112 2.09723 A13 1.88258 0.00046 0.00042 -0.00102 -0.00061 1.88197 A14 1.92641 0.00012 -0.00114 0.00944 0.00831 1.93472 A15 1.96569 -0.00023 -0.00018 -0.00109 -0.00128 1.96441 A16 1.85542 -0.00037 0.00059 -0.00805 -0.00745 1.84796 A17 1.90208 0.00007 0.00007 0.00424 0.00431 1.90639 A18 1.92762 -0.00004 0.00030 -0.00392 -0.00360 1.92402 A19 1.70806 -0.00319 0.00217 -0.01448 -0.01228 1.69578 A20 1.96747 -0.00001 0.00004 -0.00130 -0.00128 1.96620 A21 1.88173 0.00045 0.00025 0.00092 0.00118 1.88291 A22 1.92712 -0.00016 -0.00119 0.00904 0.00786 1.93498 A23 1.90299 -0.00008 -0.00001 0.00266 0.00265 1.90564 A24 1.92512 0.00011 0.00035 -0.00213 -0.00177 1.92335 A25 1.85530 -0.00031 0.00060 -0.00970 -0.00911 1.84618 A26 1.72357 -0.00330 0.00169 -0.01052 -0.00881 1.71476 A27 2.02855 0.00011 0.00054 -0.00139 -0.00084 2.02771 A28 1.90453 0.00001 -0.00015 0.00027 0.00012 1.90465 A29 1.89449 0.00006 -0.00011 0.00045 0.00034 1.89483 A30 1.88607 0.00007 -0.00003 0.00085 0.00083 1.88690 A31 1.88340 0.00003 -0.00012 0.00107 0.00096 1.88436 A32 1.85975 -0.00031 -0.00021 -0.00128 -0.00151 1.85824 A33 2.29506 -0.00029 0.00007 -0.00332 -0.00326 2.29181 A34 1.90837 0.00002 0.00015 -0.00068 -0.00053 1.90784 A35 1.94934 0.00039 0.00080 0.00408 0.00492 1.95425 A36 2.24654 -0.00022 0.00011 -0.00206 -0.00196 2.24457 A37 1.88937 -0.00015 -0.00001 -0.00071 -0.00074 1.88863 A38 1.92027 0.00054 0.00081 0.00504 0.00588 1.92616 A39 1.76998 -0.00095 0.00075 -0.00807 -0.00737 1.76261 A40 1.69752 -0.00101 0.00007 -0.00273 -0.00269 1.69484 A41 1.87470 0.00027 -0.00025 -0.00027 -0.00056 1.87414 A42 1.87398 0.00014 -0.00030 0.00011 -0.00022 1.87375 D1 -2.92749 -0.00007 0.00064 -0.00397 -0.00334 -2.93082 D2 0.61896 0.00014 -0.00070 0.00994 0.00923 0.62820 D3 0.06205 -0.00032 0.00039 -0.01304 -0.01265 0.04940 D4 -2.67469 -0.00011 -0.00094 0.00087 -0.00008 -2.67477 D5 0.02474 -0.00002 -0.00011 0.00022 0.00012 0.02485 D6 3.00128 -0.00022 -0.00025 -0.00969 -0.00994 2.99135 D7 -2.96331 0.00016 0.00009 0.00924 0.00932 -2.95399 D8 0.01323 -0.00004 -0.00005 -0.00068 -0.00073 0.01250 D9 -0.57887 -0.00017 0.00060 -0.00911 -0.00851 -0.58738 D10 1.52246 0.00002 0.00079 -0.00598 -0.00520 1.51726 D11 -2.74079 -0.00018 0.00100 -0.01220 -0.01120 -2.75200 D12 2.95163 -0.00001 -0.00073 0.00426 0.00353 2.95516 D13 -1.23022 0.00017 -0.00054 0.00739 0.00684 -1.22338 D14 0.78971 -0.00003 -0.00033 0.00117 0.00083 0.79055 D15 2.99792 -0.00005 -0.00102 0.00116 0.00014 2.99806 D16 0.01917 0.00023 -0.00083 0.01106 0.01024 0.02941 D17 -0.67179 -0.00022 0.00081 -0.01055 -0.00974 -0.68152 D18 2.63264 0.00006 0.00101 -0.00065 0.00037 2.63301 D19 -1.45225 0.00002 -0.00110 0.00686 0.00575 -1.44650 D20 2.81076 0.00014 -0.00143 0.01198 0.01055 2.82130 D21 0.64741 0.00027 -0.00085 0.01079 0.00993 0.65734 D22 1.17978 -0.00006 0.00068 -0.00389 -0.00321 1.17658 D23 -0.84039 0.00006 0.00035 0.00124 0.00159 -0.83881 D24 -3.00374 0.00019 0.00093 0.00004 0.00097 -3.00277 D25 -0.53052 0.00142 0.00018 0.00273 0.00289 -0.52762 D26 -2.56763 0.00103 -0.00006 0.00362 0.00357 -2.56406 D27 1.65463 0.00118 -0.00065 0.00530 0.00462 1.65925 D28 -0.03868 -0.00002 0.00020 -0.00121 -0.00101 -0.03969 D29 -2.12776 -0.00052 -0.00014 -0.00334 -0.00347 -2.13124 D30 2.12435 -0.00016 -0.00106 0.00805 0.00699 2.13133 D31 2.04972 0.00045 0.00065 -0.00032 0.00033 2.05005 D32 -0.03936 -0.00005 0.00031 -0.00245 -0.00214 -0.04150 D33 -2.07044 0.00032 -0.00061 0.00894 0.00833 -2.06211 D34 -2.20136 0.00002 0.00158 -0.00979 -0.00821 -2.20956 D35 1.99274 -0.00048 0.00124 -0.01192 -0.01068 1.98207 D36 -0.03833 -0.00011 0.00032 -0.00054 -0.00021 -0.03854 D37 -0.37427 0.00094 -0.00003 -0.00203 -0.00206 -0.37633 D38 0.58395 -0.00108 0.00031 0.00042 0.00076 0.58470 D39 -1.60221 -0.00103 0.00086 -0.00286 -0.00197 -1.60418 D40 2.62036 -0.00080 0.00033 0.00069 0.00101 2.62137 D41 0.41735 -0.00068 -0.00003 -0.00764 -0.00765 0.40970 D42 1.85979 -0.00023 -0.00304 -0.01433 -0.01737 1.84242 D43 -2.20276 -0.00005 -0.00247 -0.01530 -0.01777 -2.22053 D44 -0.18256 -0.00014 -0.00273 -0.01430 -0.01702 -0.19958 D45 -1.88428 0.00022 0.00290 0.01138 0.01428 -1.87000 D46 2.18671 0.00003 0.00237 0.01210 0.01447 2.20118 D47 0.16472 0.00009 0.00256 0.01124 0.01380 0.17852 D48 0.14258 -0.00011 0.00052 -0.00878 -0.00827 0.13432 D49 2.52657 0.00037 0.00216 -0.00330 -0.00113 2.52543 D50 -2.41354 -0.00052 -0.00191 -0.01051 -0.01242 -2.42597 D51 -0.02956 -0.00003 -0.00026 -0.00503 -0.00529 -0.03485 D52 1.21767 0.00113 -0.00050 0.01353 0.01301 1.23068 D53 -2.51967 0.00145 0.00181 0.01403 0.01581 -2.50385 D54 -0.08541 -0.00007 -0.00146 -0.00404 -0.00550 -0.09092 D55 -2.76537 -0.00017 -0.00317 -0.00307 -0.00623 -2.77160 D56 -1.35788 -0.00109 0.00038 -0.00168 -0.00128 -1.35916 D57 2.55157 -0.00135 -0.00102 -0.00527 -0.00626 2.54530 D58 0.13300 0.00011 0.00188 0.01203 0.01391 0.14691 D59 2.66727 0.00021 0.00295 0.01363 0.01659 2.68386 Item Value Threshold Converged? Maximum Force 0.002117 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.065455 0.001800 NO RMS Displacement 0.013891 0.001200 NO Predicted change in Energy=-8.762778D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.165896 0.807743 0.161717 2 6 0 -1.899128 0.783736 -0.434274 3 6 0 -3.246513 3.131425 -0.420985 4 6 0 -3.856498 2.014781 0.185636 5 1 0 -3.649911 -0.120042 0.454303 6 1 0 -1.415826 -0.165711 -0.648003 7 1 0 -3.819958 4.051528 -0.535957 8 1 0 -4.891481 2.066567 0.506973 9 6 0 -1.752707 3.313972 -0.256180 10 1 0 -1.576429 3.808221 0.722924 11 1 0 -1.354806 4.005006 -1.019306 12 6 0 -0.984201 1.974431 -0.295568 13 1 0 -0.409521 1.855144 0.648284 14 1 0 -0.232595 1.989529 -1.105020 15 6 0 -4.802595 0.852094 -2.718018 16 6 0 -2.553125 1.288140 -2.473359 17 6 0 -3.242579 2.523022 -2.375196 18 1 0 -5.309442 0.509292 -1.806308 19 1 0 -1.568724 1.053259 -2.827678 20 1 0 -2.946934 3.490418 -2.749370 21 1 0 -5.303227 0.620137 -3.666636 22 8 0 -4.615820 2.287162 -2.646414 23 8 0 -3.472038 0.264360 -2.757281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400173 0.000000 3 C 2.396986 2.706892 0.000000 4 C 1.390843 2.393963 1.409597 0.000000 5 H 1.086582 2.161394 3.391297 2.161557 0.000000 6 H 2.160094 1.086605 3.778102 3.377333 2.491646 7 H 3.381818 3.791885 1.090251 2.161104 4.290865 8 H 2.163674 3.389068 2.168167 1.084956 2.515061 9 C 2.907392 2.540718 1.513916 2.511779 3.987056 10 H 3.441545 3.254344 2.134422 2.950223 4.450026 11 H 3.859709 3.318905 2.167876 3.416335 4.945205 12 C 2.515962 1.508007 2.544095 2.912606 3.472050 13 H 2.988545 2.130441 3.289491 3.481548 3.799883 14 H 3.406684 2.163601 3.294773 3.846960 4.308111 15 C 3.312646 3.694628 3.590697 3.267744 3.512456 16 C 2.747707 2.200000 2.844420 3.049105 3.428865 17 C 3.063330 2.932090 2.046732 2.681989 3.893298 18 H 2.925232 3.686195 3.612531 2.888838 2.874103 19 H 3.398193 2.431088 3.595264 3.903651 4.059479 20 H 3.964734 3.712639 2.374869 3.408676 4.877819 21 H 4.388584 4.697107 4.590305 4.344889 4.501496 22 O 3.489493 3.812383 2.745964 2.944702 4.042531 23 O 2.984885 2.853096 3.705294 3.445656 3.239394 6 7 8 9 10 6 H 0.000000 7 H 4.855668 0.000000 8 H 4.289198 2.485143 0.000000 9 C 3.517841 2.212644 3.462705 0.000000 10 H 4.206824 2.584067 3.750942 1.110855 0.000000 11 H 4.187657 2.512522 4.312209 1.103728 1.767259 12 C 2.211497 3.523299 3.989912 1.544837 2.179644 13 H 2.603241 4.225827 4.489169 2.179537 2.276347 14 H 2.500792 4.176703 4.930484 2.187559 2.907732 15 C 4.097694 3.995416 3.447233 4.628533 5.566590 16 C 2.595969 3.604817 3.867330 3.108143 4.185806 17 C 3.680965 2.460182 3.351735 2.708422 3.745148 18 H 4.117954 4.047195 2.819764 4.787431 5.587068 19 H 2.502049 4.394275 4.815330 3.428888 4.494068 20 H 4.486347 2.444630 4.051221 2.770074 3.746479 21 H 4.984134 4.876031 4.436295 5.611965 6.581880 22 O 4.500022 2.863636 3.173091 3.868459 4.785808 23 O 2.976915 4.404313 3.989753 4.302527 5.316400 11 12 13 14 15 11 H 0.000000 12 C 2.187322 0.000000 13 H 2.880334 1.111460 0.000000 14 H 2.308430 1.104695 1.767325 0.000000 15 C 4.971291 4.659189 5.624696 4.977994 0.000000 16 C 3.306298 2.770432 3.828993 2.783731 2.304367 17 C 2.756520 3.118665 4.196869 3.310281 2.311532 18 H 5.336529 4.810060 5.643187 5.334537 1.098008 19 H 3.468253 2.757137 3.750878 2.372634 3.241977 20 H 2.406823 3.488793 4.544957 3.510582 3.225712 21 H 5.835728 5.643775 6.640191 5.843665 1.097412 22 O 4.028980 4.337388 5.360469 4.655872 1.448942 23 O 4.636342 3.895344 4.848451 4.024943 1.455114 16 17 18 19 20 16 C 0.000000 17 C 1.417715 0.000000 18 H 2.940891 2.941201 0.000000 19 H 1.072267 2.273045 3.915618 0.000000 20 H 2.254173 1.078548 3.918918 2.800953 0.000000 21 H 3.071351 3.087889 1.863638 3.852007 3.825180 22 O 2.298413 1.419500 2.085117 3.292440 2.060001 23 O 1.404684 2.302216 2.083362 2.061533 3.268524 21 22 23 21 H 0.000000 22 O 2.071799 0.000000 23 O 2.075273 2.326426 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 -0.649270 0.756051 1.436683 2 6 0 -1.052643 1.363089 0.241158 3 6 0 -0.913537 -1.339510 0.303401 4 6 0 -0.590989 -0.632905 1.479682 5 1 0 -0.249519 1.358508 2.247796 6 1 0 -0.924375 2.433289 0.103567 7 1 0 -0.746178 -2.416289 0.268968 8 1 0 -0.156587 -1.153598 2.326619 9 6 0 -2.056121 -0.832637 -0.550720 10 1 0 -3.002895 -1.217620 -0.115511 11 1 0 -2.000201 -1.251401 -1.570388 12 6 0 -2.113257 0.710044 -0.608969 13 1 0 -3.104458 1.052984 -0.241198 14 1 0 -2.045658 1.054983 -1.656251 15 6 0 2.398157 0.047493 0.348217 16 6 0 0.630035 0.667077 -0.993412 17 6 0 0.627459 -0.747987 -0.906781 18 1 0 2.202087 0.102862 1.427158 19 1 0 0.308190 1.329108 -1.773083 20 1 0 0.394521 -1.468780 -1.674547 21 1 0 3.453434 0.051444 0.047073 22 8 0 1.781929 -1.150364 -0.185482 23 8 0 1.742150 1.172890 -0.300238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9493764 1.0745755 0.9910342 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.6415779383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo opt PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000062 -0.001009 0.000342 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.657858357039E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9998 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 0.000092463 -0.000579938 -0.000205297 2 6 -0.004076266 0.003814974 -0.015180957 3 6 0.000345042 -0.005003928 -0.016005226 4 6 -0.000408343 0.000598321 -0.000300966 5 1 -0.000238093 0.000112746 0.000132208 6 1 0.000094200 0.000000330 -0.000047459 7 1 0.000019097 0.000041773 -0.000102370 8 1 -0.000042766 -0.000245688 0.000146493 9 6 -0.000515453 -0.001262791 0.000219083 10 1 0.000139753 0.000062608 -0.000393879 11 1 0.000411340 0.000768303 -0.000164500 12 6 -0.001273605 0.000444772 0.000433372 13 1 0.000171453 0.000123421 -0.000428942 14 1 0.000676970 -0.000154460 -0.000065987 15 6 -0.000074939 -0.000157573 -0.000071485 16 6 0.004012118 -0.003775404 0.015287190 17 6 -0.000367766 0.004720126 0.015512847 18 1 0.000116056 0.000065825 0.000086800 19 1 -0.000275251 0.000185947 0.000312063 20 1 0.000115884 -0.000400190 0.000542628 21 1 0.000197552 0.000171916 0.000012246 22 8 0.000623124 0.000124082 0.000232865 23 8 0.000257431 0.000344830 0.000049273 ------------------------------------------------------------------- Cartesian Forces: Max 0.016005226 RMS 0.003953192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016218798 RMS 0.002060196 Search for a local minimum. Step number 12 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 9 10 11 12 DE= -8.64D-05 DEPred=-8.76D-05 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 9.41D-02 DXNew= 2.4000D+00 2.8232D-01 Trust test= 9.86D-01 RLast= 9.41D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00372 0.00576 0.00916 0.01488 0.01911 Eigenvalues --- 0.02178 0.02299 0.02332 0.02403 0.02489 Eigenvalues --- 0.02765 0.03689 0.04387 0.04802 0.05018 Eigenvalues --- 0.05993 0.06269 0.06821 0.07274 0.07602 Eigenvalues --- 0.08135 0.08261 0.09525 0.11114 0.11465 Eigenvalues --- 0.11655 0.12514 0.13675 0.14470 0.15608 Eigenvalues --- 0.15670 0.15732 0.16682 0.19217 0.20345 Eigenvalues --- 0.22054 0.23351 0.24799 0.28452 0.28569 Eigenvalues --- 0.31392 0.31901 0.31948 0.32382 0.33643 Eigenvalues --- 0.33716 0.33725 0.34135 0.34212 0.34328 Eigenvalues --- 0.36421 0.37231 0.38063 0.38765 0.39832 Eigenvalues --- 0.40243 0.44531 0.45959 0.47532 0.49370 Eigenvalues --- 0.542821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-2.93846602D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98048 0.03113 -0.01160 Iteration 1 RMS(Cart)= 0.00477571 RMS(Int)= 0.00001143 Iteration 2 RMS(Cart)= 0.00001701 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64594 0.00032 0.00005 -0.00014 -0.00009 2.64585 R2 2.62831 0.00047 0.00001 0.00195 0.00196 2.63028 R3 2.05334 0.00005 0.00002 -0.00015 -0.00013 2.05321 R4 2.05339 0.00005 0.00000 0.00068 0.00068 2.05406 R5 2.84972 -0.00023 0.00002 -0.00100 -0.00098 2.84874 R6 4.15740 -0.01560 0.00000 0.00000 0.00000 4.15740 R7 2.66375 0.00005 0.00005 -0.00062 -0.00057 2.66318 R8 2.06028 0.00004 0.00001 0.00050 0.00051 2.06078 R9 2.86089 0.00000 0.00004 -0.00066 -0.00063 2.86026 R10 3.86776 -0.01622 0.00000 0.00000 0.00000 3.86776 R11 2.05027 0.00007 0.00002 -0.00005 -0.00003 2.05024 R12 2.09921 -0.00030 0.00002 -0.00057 -0.00055 2.09866 R13 2.08574 0.00011 -0.00011 0.00266 0.00255 2.08829 R14 2.91932 -0.00054 0.00003 -0.00128 -0.00126 2.91806 R15 4.54824 -0.00085 0.00029 -0.00863 -0.00833 4.53990 R16 2.10036 -0.00029 0.00003 -0.00057 -0.00055 2.09981 R17 2.08757 -0.00024 -0.00009 0.00249 0.00240 2.08997 R18 4.48363 -0.00061 0.00033 -0.00116 -0.00083 4.48280 R19 2.07494 0.00000 0.00000 0.00007 0.00006 2.07500 R20 2.07381 -0.00014 -0.00002 0.00006 0.00004 2.07385 R21 2.73810 -0.00016 -0.00004 0.00060 0.00056 2.73866 R22 2.74977 -0.00023 -0.00002 -0.00007 -0.00009 2.74968 R23 2.67909 -0.00049 0.00005 -0.00127 -0.00122 2.67787 R24 2.02629 -0.00004 -0.00002 -0.00043 -0.00045 2.02584 R25 2.65447 -0.00051 0.00001 -0.00088 -0.00087 2.65360 R26 2.03816 -0.00028 -0.00001 -0.00080 -0.00080 2.03736 R27 2.68247 -0.00072 0.00003 -0.00195 -0.00192 2.68055 A1 2.06170 -0.00009 0.00004 0.00013 0.00017 2.06187 A2 2.09784 0.00034 -0.00007 0.00187 0.00180 2.09964 A3 2.11204 -0.00023 0.00006 -0.00202 -0.00195 2.11009 A4 2.09568 0.00010 -0.00001 0.00023 0.00023 2.09591 A5 2.09003 -0.00004 -0.00003 0.00152 0.00148 2.09152 A6 2.02434 -0.00003 0.00004 -0.00084 -0.00080 2.02354 A7 2.07867 0.00001 -0.00002 0.00032 0.00030 2.07897 A8 2.06651 0.00010 -0.00006 0.00159 0.00153 2.06804 A9 2.01386 -0.00004 0.00003 -0.00071 -0.00069 2.01317 A10 2.05467 -0.00010 0.00004 0.00004 0.00008 2.05475 A11 2.11786 -0.00021 0.00006 -0.00182 -0.00176 2.11610 A12 2.09723 0.00033 -0.00007 0.00186 0.00180 2.09903 A13 1.88197 0.00056 -0.00006 0.00085 0.00079 1.88276 A14 1.93472 -0.00058 0.00003 0.00254 0.00257 1.93729 A15 1.96441 0.00004 0.00006 0.00063 0.00068 1.96509 A16 1.84796 -0.00006 0.00005 -0.00486 -0.00481 1.84315 A17 1.90639 -0.00033 -0.00010 0.00110 0.00101 1.90740 A18 1.92402 0.00037 0.00002 -0.00058 -0.00057 1.92345 A19 1.69578 -0.00315 -0.00013 -0.00295 -0.00308 1.69270 A20 1.96620 0.00027 0.00002 0.00084 0.00085 1.96705 A21 1.88291 0.00049 -0.00007 0.00147 0.00140 1.88431 A22 1.93498 -0.00096 0.00005 -0.00041 -0.00036 1.93462 A23 1.90564 -0.00034 -0.00005 0.00095 0.00090 1.90655 A24 1.92335 0.00052 -0.00003 0.00111 0.00109 1.92444 A25 1.84618 0.00002 0.00008 -0.00425 -0.00418 1.84201 A26 1.71476 -0.00344 -0.00011 -0.00420 -0.00431 1.71045 A27 2.02771 0.00019 -0.00008 0.00079 0.00072 2.02842 A28 1.90465 0.00000 0.00002 -0.00030 -0.00028 1.90437 A29 1.89483 -0.00002 0.00001 -0.00006 -0.00005 1.89479 A30 1.88690 -0.00012 -0.00001 -0.00075 -0.00076 1.88614 A31 1.88436 -0.00001 0.00000 0.00005 0.00005 1.88440 A32 1.85824 -0.00005 0.00006 0.00024 0.00031 1.85855 A33 2.29181 -0.00017 0.00005 -0.00203 -0.00198 2.28982 A34 1.90784 0.00014 -0.00001 0.00045 0.00044 1.90828 A35 1.95425 -0.00010 -0.00023 0.00235 0.00212 1.95637 A36 2.24457 0.00008 0.00002 0.00119 0.00121 2.24578 A37 1.88863 0.00006 0.00002 0.00079 0.00080 1.88943 A38 1.92616 -0.00015 -0.00025 0.00211 0.00185 1.92801 A39 1.76261 -0.00010 0.00002 0.00506 0.00507 1.76768 A40 1.69484 -0.00033 0.00004 0.00645 0.00649 1.70132 A41 1.87414 -0.00002 0.00005 -0.00031 -0.00026 1.87388 A42 1.87375 -0.00014 0.00006 -0.00060 -0.00054 1.87321 D1 -2.93082 -0.00011 -0.00004 -0.00191 -0.00195 -2.93278 D2 0.62820 -0.00020 -0.00006 -0.00419 -0.00425 0.62394 D3 0.04940 -0.00001 0.00018 -0.00221 -0.00203 0.04737 D4 -2.67477 -0.00010 0.00016 -0.00449 -0.00433 -2.67910 D5 0.02485 -0.00002 0.00002 -0.00026 -0.00024 0.02462 D6 2.99135 0.00015 0.00024 0.00047 0.00071 2.99205 D7 -2.95399 -0.00017 -0.00020 -0.00033 -0.00053 -2.95452 D8 0.01250 -0.00001 0.00002 0.00039 0.00042 0.01292 D9 -0.58738 0.00010 0.00006 0.00438 0.00444 -0.58294 D10 1.51726 0.00017 -0.00003 0.00708 0.00705 1.52431 D11 -2.75200 -0.00005 0.00005 0.00261 0.00266 -2.74934 D12 2.95516 -0.00002 0.00005 0.00197 0.00202 2.95718 D13 -1.22338 0.00005 -0.00004 0.00467 0.00463 -1.21875 D14 0.79055 -0.00017 0.00004 0.00020 0.00024 0.79079 D15 2.99806 0.00006 0.00017 0.00181 0.00198 3.00004 D16 0.02941 -0.00005 -0.00006 0.00148 0.00141 0.03083 D17 -0.68152 0.00018 0.00005 0.00399 0.00404 -0.67748 D18 2.63301 0.00008 -0.00018 0.00366 0.00348 2.63649 D19 -1.44650 -0.00009 0.00007 -0.00523 -0.00515 -1.45165 D20 2.82130 -0.00002 0.00004 -0.00126 -0.00122 2.82008 D21 0.65734 -0.00010 -0.00005 -0.00289 -0.00294 0.65440 D22 1.17658 0.00005 -0.00005 -0.00284 -0.00290 1.17368 D23 -0.83881 0.00011 -0.00009 0.00112 0.00103 -0.83777 D24 -3.00277 0.00004 -0.00018 -0.00051 -0.00068 -3.00345 D25 -0.52762 0.00113 -0.00009 -0.00236 -0.00246 -0.53008 D26 -2.56406 0.00080 -0.00006 -0.00189 -0.00196 -2.56602 D27 1.65925 0.00103 0.00002 -0.00013 -0.00013 1.65912 D28 -0.03969 0.00005 -0.00001 -0.00086 -0.00088 -0.04056 D29 -2.13124 -0.00051 0.00009 -0.00390 -0.00381 -2.13505 D30 2.13133 -0.00062 0.00004 0.00005 0.00010 2.13143 D31 2.05005 0.00055 -0.00012 0.00135 0.00124 2.05129 D32 -0.04150 0.00000 -0.00001 -0.00168 -0.00169 -0.04319 D33 -2.06211 -0.00012 -0.00006 0.00227 0.00221 -2.05990 D34 -2.20956 0.00049 -0.00011 -0.00420 -0.00431 -2.21387 D35 1.98207 -0.00006 0.00000 -0.00724 -0.00724 1.97483 D36 -0.03854 -0.00018 -0.00005 -0.00329 -0.00333 -0.04188 D37 -0.37633 0.00116 0.00004 0.00354 0.00358 -0.37275 D38 0.58470 -0.00077 -0.00007 -0.00011 -0.00017 0.58453 D39 -1.60418 -0.00080 -0.00011 -0.00170 -0.00180 -1.60598 D40 2.62137 -0.00067 -0.00008 -0.00099 -0.00106 2.62030 D41 0.40970 -0.00054 0.00015 0.00473 0.00489 0.41459 D42 1.84242 -0.00006 0.00085 0.00286 0.00372 1.84613 D43 -2.22053 0.00009 0.00077 0.00314 0.00391 -2.21662 D44 -0.19958 -0.00001 0.00079 0.00295 0.00375 -0.19583 D45 -1.87000 0.00009 -0.00077 -0.00108 -0.00185 -1.87185 D46 2.20118 -0.00012 -0.00068 -0.00205 -0.00274 2.19844 D47 0.17852 0.00005 -0.00070 -0.00133 -0.00203 0.17649 D48 0.13432 -0.00010 0.00007 -0.00145 -0.00138 0.13294 D49 2.52543 -0.00019 -0.00034 0.00526 0.00492 2.53036 D50 -2.42597 0.00018 0.00056 -0.00400 -0.00344 -2.42941 D51 -0.03485 0.00009 0.00015 0.00271 0.00286 -0.03199 D52 1.23068 0.00050 -0.00017 -0.00747 -0.00764 1.22304 D53 -2.50385 0.00027 -0.00061 -0.00538 -0.00600 -2.50985 D54 -0.09092 -0.00010 0.00035 -0.00087 -0.00051 -0.09143 D55 -2.77160 0.00016 0.00066 -0.00144 -0.00079 -2.77239 D56 -1.35916 -0.00051 -0.00004 0.00138 0.00135 -1.35781 D57 2.54530 -0.00050 0.00029 -0.00500 -0.00470 2.54060 D58 0.14691 -0.00005 -0.00059 -0.00351 -0.00410 0.14282 D59 2.68386 -0.00003 -0.00082 0.00158 0.00076 2.68463 Item Value Threshold Converged? Maximum Force 0.000735 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.015436 0.001800 NO RMS Displacement 0.004768 0.001200 NO Predicted change in Energy=-1.883566D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.163340 0.805142 0.160038 2 6 0 -1.894688 0.783821 -0.431919 3 6 0 -3.247398 3.129811 -0.421053 4 6 0 -3.856954 2.011678 0.182548 5 1 0 -3.648097 -0.122638 0.451147 6 1 0 -1.407809 -0.164773 -0.643129 7 1 0 -3.821646 4.049771 -0.535710 8 1 0 -4.892827 2.059407 0.501581 9 6 0 -1.754098 3.314335 -0.256905 10 1 0 -1.577450 3.811368 0.720392 11 1 0 -1.354538 4.007306 -1.019360 12 6 0 -0.983311 1.976853 -0.295569 13 1 0 -0.404815 1.860340 0.645956 14 1 0 -0.230694 1.991806 -1.105816 15 6 0 -4.806406 0.855814 -2.718826 16 6 0 -2.556803 1.283864 -2.469457 17 6 0 -3.241544 2.520922 -2.375107 18 1 0 -5.317341 0.514475 -1.808810 19 1 0 -1.571596 1.047054 -2.819509 20 1 0 -2.941088 3.487319 -2.746803 21 1 0 -5.304702 0.627028 -3.669466 22 8 0 -4.614782 2.290464 -2.645666 23 8 0 -3.478026 0.263046 -2.754271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400124 0.000000 3 C 2.397669 2.708065 0.000000 4 C 1.391883 2.394931 1.409295 0.000000 5 H 1.086513 2.162387 3.391123 2.161267 0.000000 6 H 2.160486 1.086964 3.779906 3.378904 2.493612 7 H 3.383053 3.793464 1.090520 2.161241 4.291038 8 H 2.163552 3.389304 2.168975 1.084939 2.512612 9 C 2.907895 2.540452 1.513585 2.512376 3.987650 10 H 3.444770 3.254920 2.134513 2.953692 4.453816 11 H 3.862201 3.320799 2.170459 3.418947 4.947650 12 C 2.516547 1.507489 2.543845 2.913354 3.473691 13 H 2.993162 2.130828 3.290949 3.486390 3.806445 14 H 3.407487 2.163848 3.296128 3.848381 4.309715 15 C 3.315130 3.703138 3.589056 3.264269 3.513941 16 C 2.740676 2.200001 2.842605 3.041914 3.420395 17 C 3.062185 2.933858 2.046731 2.679488 3.891196 18 H 2.932673 3.699045 3.612549 2.887881 2.880920 19 H 3.386720 2.423689 3.591488 3.894318 4.046879 20 H 3.961463 3.709790 2.372920 3.405498 4.874273 21 H 4.391156 4.704731 4.587876 4.341801 4.503975 22 O 3.490679 3.817010 2.742836 2.941228 4.043241 23 O 2.980955 2.858581 3.703436 3.438925 3.233014 6 7 8 9 10 6 H 0.000000 7 H 4.858038 0.000000 8 H 4.289835 2.486956 0.000000 9 C 3.517567 2.212092 3.464356 0.000000 10 H 4.206859 2.582837 3.756191 1.110565 0.000000 11 H 4.189347 2.514427 4.315908 1.105077 1.764885 12 C 2.210783 3.522897 3.990811 1.544171 2.179592 13 H 2.601695 4.226663 4.494743 2.179409 2.277526 14 H 2.500102 4.177939 4.931914 2.188720 2.908538 15 C 4.111031 3.992130 3.439059 4.628386 5.566837 16 C 2.598887 3.604088 3.858179 3.108462 4.185994 17 C 3.684466 2.461154 3.348890 2.707172 3.743872 18 H 4.135774 4.044280 2.811571 4.790023 5.590452 19 H 2.496394 4.392582 4.804693 3.426487 4.491366 20 H 4.484882 2.445539 4.049717 2.763776 3.739780 21 H 4.997143 4.871863 4.429332 5.610167 6.580523 22 O 4.508106 2.859395 3.167943 3.864971 4.782142 23 O 2.987599 4.402201 3.978586 4.303385 5.317524 11 12 13 14 15 11 H 0.000000 12 C 2.187332 0.000000 13 H 2.878318 1.111172 0.000000 14 H 2.309273 1.105964 1.765306 0.000000 15 C 4.973477 4.663149 5.630704 4.982912 0.000000 16 C 3.311398 2.771624 3.830036 2.787738 2.303503 17 C 2.758293 3.117708 4.196454 3.310027 2.310740 18 H 5.341059 4.817911 5.654214 5.343284 1.098042 19 H 3.471418 2.753340 3.745966 2.372197 3.242022 20 H 2.402413 3.481802 4.537682 3.503660 3.225680 21 H 5.835506 5.646205 6.644758 5.846407 1.097432 22 O 4.027606 4.336922 5.361306 4.656239 1.449238 23 O 4.640969 3.899481 4.853608 4.031275 1.455068 16 17 18 19 20 16 C 0.000000 17 C 1.417069 0.000000 18 H 2.940916 2.942015 0.000000 19 H 1.072030 2.271235 3.916090 0.000000 20 H 2.253843 1.078126 3.919720 2.799230 0.000000 21 H 3.069593 3.085258 1.864100 3.851614 3.823512 22 O 2.297731 1.418483 2.085199 3.292001 2.060083 23 O 1.404222 2.301671 2.083313 2.062377 3.268684 21 22 23 21 H 0.000000 22 O 2.071515 0.000000 23 O 2.075286 2.326893 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 -0.648052 0.765874 1.431278 2 6 0 -1.059261 1.364417 0.234198 3 6 0 -0.909860 -1.338398 0.312211 4 6 0 -0.584284 -0.623609 1.482335 5 1 0 -0.246467 1.372870 2.237998 6 1 0 -0.937348 2.434884 0.090228 7 1 0 -0.740409 -2.415298 0.283820 8 1 0 -0.144188 -1.135920 2.331419 9 6 0 -2.054522 -0.839820 -0.543421 10 1 0 -2.999785 -1.226411 -0.107094 11 1 0 -2.001729 -1.264754 -1.562165 12 6 0 -2.116958 0.701605 -0.611071 13 1 0 -3.109859 1.044064 -0.248344 14 1 0 -2.051726 1.041845 -1.661375 15 6 0 2.400352 0.048259 0.343918 16 6 0 0.628113 0.665081 -0.992056 17 6 0 0.626938 -0.749278 -0.904463 18 1 0 2.209355 0.105771 1.423691 19 1 0 0.300996 1.324537 -1.771389 20 1 0 0.389394 -1.471421 -1.668948 21 1 0 3.454018 0.050661 0.037096 22 8 0 1.781137 -1.150852 -0.184284 23 8 0 1.741731 1.172650 -0.303530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9511076 1.0747953 0.9905564 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.6652988960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo opt PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002499 -0.000660 -0.000688 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.660044608895E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 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 0.000301439 -0.000034356 -0.000147425 2 6 -0.004890533 0.003348736 -0.014463540 3 6 0.000122624 -0.004959063 -0.015435894 4 6 0.000116128 0.000375415 -0.000122651 5 1 -0.000104074 0.000040977 0.000066261 6 1 -0.000047002 0.000113529 -0.000043511 7 1 0.000029072 -0.000087270 -0.000125765 8 1 -0.000006364 -0.000111070 0.000066899 9 6 -0.000030323 -0.000641212 -0.000106751 10 1 0.000057994 -0.000030793 -0.000102533 11 1 -0.000058138 0.000305078 0.000028416 12 6 -0.000558020 0.000380018 -0.000054247 13 1 0.000060732 0.000070288 -0.000164347 14 1 0.000172748 -0.000074409 0.000158460 15 6 -0.000231122 -0.000104223 -0.000087741 16 6 0.004669551 -0.003313099 0.014368118 17 6 -0.000096825 0.004676009 0.015455025 18 1 0.000109496 0.000083010 0.000046559 19 1 -0.000213837 -0.000023709 0.000067704 20 1 0.000123241 -0.000250676 0.000392680 21 1 0.000173515 0.000097150 0.000039678 22 8 0.000078690 -0.000041241 -0.000021730 23 8 0.000221009 0.000180910 0.000186334 ------------------------------------------------------------------- Cartesian Forces: Max 0.015455025 RMS 0.003824305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015414043 RMS 0.001955369 Search for a local minimum. Step number 13 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 9 10 11 12 13 DE= -2.19D-05 DEPred=-1.88D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-02 DXNew= 2.4000D+00 9.0529D-02 Trust test= 1.16D+00 RLast= 3.02D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00368 0.00579 0.00931 0.01431 0.02098 Eigenvalues --- 0.02179 0.02300 0.02343 0.02423 0.02516 Eigenvalues --- 0.02667 0.03607 0.03954 0.04512 0.05016 Eigenvalues --- 0.05809 0.06265 0.06692 0.07277 0.07612 Eigenvalues --- 0.08053 0.08499 0.09366 0.11115 0.11514 Eigenvalues --- 0.11757 0.12719 0.13750 0.14435 0.15159 Eigenvalues --- 0.15701 0.16115 0.16768 0.19308 0.20386 Eigenvalues --- 0.21978 0.23293 0.25192 0.28295 0.28559 Eigenvalues --- 0.31670 0.31921 0.32044 0.32466 0.33635 Eigenvalues --- 0.33713 0.33725 0.33941 0.34191 0.34714 Eigenvalues --- 0.36766 0.37231 0.38121 0.38458 0.39004 Eigenvalues --- 0.40708 0.44572 0.46611 0.47593 0.50476 Eigenvalues --- 0.535091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.86547229D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21333 -0.17667 -0.05470 0.01805 Iteration 1 RMS(Cart)= 0.00203893 RMS(Int)= 0.00000397 Iteration 2 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64585 -0.00026 -0.00010 -0.00088 -0.00098 2.64487 R2 2.63028 -0.00005 0.00039 0.00062 0.00101 2.63129 R3 2.05321 0.00003 -0.00006 0.00004 -0.00002 2.05319 R4 2.05406 -0.00011 0.00016 -0.00018 -0.00002 2.05404 R5 2.84874 0.00015 -0.00025 -0.00006 -0.00031 2.84843 R6 4.15740 -0.01490 0.00000 0.00000 0.00000 4.15740 R7 2.66318 -0.00028 -0.00021 -0.00101 -0.00122 2.66196 R8 2.06078 -0.00008 0.00010 -0.00008 0.00002 2.06081 R9 2.86026 -0.00004 -0.00021 -0.00079 -0.00100 2.85926 R10 3.86776 -0.01541 0.00000 0.00000 0.00000 3.86776 R11 2.05024 0.00002 -0.00004 0.00003 -0.00001 2.05022 R12 2.09866 -0.00009 -0.00015 -0.00043 -0.00058 2.09808 R13 2.08829 -0.00043 0.00074 0.00070 0.00144 2.08974 R14 2.91806 -0.00047 -0.00032 -0.00135 -0.00167 2.91639 R15 4.53990 -0.00091 -0.00197 -0.00852 -0.01048 4.52942 R16 2.09981 -0.00012 -0.00016 -0.00047 -0.00063 2.09918 R17 2.08997 -0.00047 0.00069 0.00044 0.00113 2.09109 R18 4.48280 -0.00073 -0.00042 -0.00724 -0.00766 4.47515 R19 2.07500 -0.00004 0.00002 -0.00013 -0.00012 2.07488 R20 2.07385 -0.00013 0.00004 -0.00042 -0.00038 2.07347 R21 2.73866 -0.00016 0.00020 0.00001 0.00021 2.73887 R22 2.74968 -0.00008 0.00001 0.00022 0.00023 2.74991 R23 2.67787 -0.00017 -0.00033 -0.00103 -0.00135 2.67652 R24 2.02584 -0.00016 -0.00006 -0.00057 -0.00064 2.02521 R25 2.65360 -0.00029 -0.00019 -0.00103 -0.00122 2.65238 R26 2.03736 -0.00015 -0.00016 -0.00069 -0.00084 2.03652 R27 2.68055 -0.00009 -0.00045 -0.00041 -0.00086 2.67969 A1 2.06187 -0.00002 -0.00003 0.00015 0.00012 2.06199 A2 2.09964 0.00013 0.00050 0.00112 0.00162 2.10127 A3 2.11009 -0.00011 -0.00052 -0.00122 -0.00174 2.10835 A4 2.09591 0.00005 0.00005 0.00056 0.00061 2.09651 A5 2.09152 -0.00008 0.00035 -0.00041 -0.00006 2.09146 A6 2.02354 0.00003 -0.00025 0.00017 -0.00008 2.02346 A7 2.07897 -0.00002 0.00009 0.00049 0.00059 2.07956 A8 2.06804 -0.00002 0.00041 -0.00007 0.00034 2.06838 A9 2.01317 0.00003 -0.00020 0.00040 0.00020 2.01337 A10 2.05475 0.00004 -0.00006 0.00014 0.00008 2.05483 A11 2.11610 -0.00015 -0.00047 -0.00128 -0.00175 2.11435 A12 2.09903 0.00011 0.00050 0.00112 0.00162 2.10064 A13 1.88276 0.00048 0.00026 0.00035 0.00060 1.88336 A14 1.93729 -0.00068 0.00055 -0.00062 -0.00006 1.93723 A15 1.96509 0.00001 0.00005 0.00022 0.00028 1.96537 A16 1.84315 0.00002 -0.00114 -0.00162 -0.00276 1.84039 A17 1.90740 -0.00033 0.00039 -0.00014 0.00025 1.90765 A18 1.92345 0.00049 -0.00017 0.00165 0.00148 1.92493 A19 1.69270 -0.00296 -0.00053 -0.00074 -0.00128 1.69143 A20 1.96705 0.00006 0.00015 0.00057 0.00072 1.96776 A21 1.88431 0.00044 0.00041 0.00053 0.00094 1.88525 A22 1.93462 -0.00059 -0.00010 0.00036 0.00026 1.93487 A23 1.90655 -0.00032 0.00029 -0.00012 0.00017 1.90671 A24 1.92444 0.00037 0.00026 0.00083 0.00109 1.92553 A25 1.84201 0.00003 -0.00107 -0.00239 -0.00346 1.83854 A26 1.71045 -0.00281 -0.00080 -0.00010 -0.00089 1.70956 A27 2.02842 0.00014 0.00027 0.00163 0.00189 2.03032 A28 1.90437 -0.00004 -0.00009 -0.00070 -0.00079 1.90358 A29 1.89479 0.00002 -0.00003 -0.00025 -0.00028 1.89451 A30 1.88614 -0.00003 -0.00014 -0.00053 -0.00067 1.88547 A31 1.88440 -0.00005 0.00001 -0.00043 -0.00041 1.88399 A32 1.85855 -0.00007 -0.00004 0.00018 0.00014 1.85869 A33 2.28982 0.00022 -0.00052 0.00092 0.00039 2.29022 A34 1.90828 -0.00002 0.00011 0.00054 0.00064 1.90893 A35 1.95637 -0.00023 0.00084 0.00035 0.00120 1.95757 A36 2.24578 -0.00009 0.00021 -0.00048 -0.00027 2.24551 A37 1.88943 0.00001 0.00014 0.00016 0.00030 1.88972 A38 1.92801 -0.00007 0.00083 0.00086 0.00168 1.92969 A39 1.76768 -0.00065 0.00101 0.00155 0.00255 1.77023 A40 1.70132 -0.00046 0.00130 0.00362 0.00493 1.70626 A41 1.87388 -0.00001 -0.00014 -0.00018 -0.00032 1.87356 A42 1.87321 0.00007 -0.00020 0.00009 -0.00012 1.87309 D1 -2.93278 -0.00001 -0.00037 -0.00012 -0.00049 -2.93327 D2 0.62394 -0.00002 -0.00075 -0.00102 -0.00177 0.62218 D3 0.04737 0.00000 -0.00079 0.00014 -0.00066 0.04671 D4 -2.67910 -0.00002 -0.00117 -0.00076 -0.00193 -2.68103 D5 0.02462 -0.00003 -0.00008 0.00026 0.00018 0.02480 D6 2.99205 0.00002 -0.00028 0.00028 0.00000 2.99205 D7 -2.95452 -0.00006 0.00025 -0.00024 0.00002 -2.95450 D8 0.01292 -0.00001 0.00005 -0.00021 -0.00017 0.01275 D9 -0.58294 0.00003 0.00079 0.00077 0.00157 -0.58138 D10 1.52431 -0.00003 0.00152 0.00134 0.00286 1.52718 D11 -2.74934 -0.00005 0.00042 -0.00102 -0.00060 -2.74994 D12 2.95718 0.00001 0.00037 -0.00018 0.00018 2.95737 D13 -1.21875 -0.00005 0.00110 0.00039 0.00148 -1.21726 D14 0.79079 -0.00007 -0.00001 -0.00198 -0.00199 0.78880 D15 3.00004 0.00000 0.00016 -0.00149 -0.00134 2.99871 D16 0.03083 -0.00002 0.00046 -0.00126 -0.00080 0.03002 D17 -0.67748 0.00000 0.00072 0.00028 0.00100 -0.67648 D18 2.63649 -0.00003 0.00102 0.00051 0.00153 2.63802 D19 -1.45165 0.00010 -0.00118 -0.00052 -0.00170 -1.45335 D20 2.82008 0.00017 -0.00025 0.00155 0.00130 2.82138 D21 0.65440 0.00002 -0.00049 -0.00032 -0.00081 0.65359 D22 1.17368 0.00008 -0.00056 0.00122 0.00066 1.17434 D23 -0.83777 0.00015 0.00037 0.00329 0.00366 -0.83411 D24 -3.00345 0.00000 0.00013 0.00142 0.00155 -3.00190 D25 -0.53008 0.00099 -0.00037 -0.00150 -0.00188 -0.53196 D26 -2.56602 0.00076 -0.00030 -0.00069 -0.00099 -2.56700 D27 1.65912 0.00088 -0.00003 -0.00045 -0.00048 1.65864 D28 -0.04056 -0.00003 -0.00017 -0.00011 -0.00028 -0.04084 D29 -2.13505 -0.00041 -0.00098 -0.00107 -0.00204 -2.13709 D30 2.13143 -0.00048 0.00000 0.00142 0.00142 2.13285 D31 2.05129 0.00035 0.00045 0.00038 0.00083 2.05212 D32 -0.04319 -0.00003 -0.00036 -0.00058 -0.00094 -0.04413 D33 -2.05990 -0.00009 0.00062 0.00191 0.00252 -2.05738 D34 -2.21387 0.00046 -0.00080 -0.00072 -0.00152 -2.21540 D35 1.97483 0.00009 -0.00161 -0.00168 -0.00329 1.97154 D36 -0.04188 0.00002 -0.00063 0.00081 0.00017 -0.04170 D37 -0.37275 0.00072 0.00068 -0.00027 0.00041 -0.37234 D38 0.58453 -0.00098 0.00007 0.00196 0.00203 0.58656 D39 -1.60598 -0.00090 -0.00023 0.00035 0.00011 -1.60587 D40 2.62030 -0.00073 -0.00010 0.00142 0.00131 2.62162 D41 0.41459 -0.00079 0.00076 -0.00137 -0.00061 0.41398 D42 1.84613 -0.00007 -0.00064 0.00221 0.00157 1.84770 D43 -2.21662 0.00006 -0.00047 0.00343 0.00296 -2.21366 D44 -0.19583 -0.00004 -0.00054 0.00277 0.00223 -0.19361 D45 -1.87185 0.00007 0.00089 -0.00484 -0.00395 -1.87580 D46 2.19844 -0.00009 0.00057 -0.00641 -0.00585 2.19260 D47 0.17649 0.00000 0.00075 -0.00569 -0.00494 0.17154 D48 0.13294 0.00001 -0.00046 -0.00229 -0.00275 0.13019 D49 2.53036 -0.00024 0.00158 -0.00110 0.00048 2.53084 D50 -2.42941 0.00017 -0.00169 -0.00609 -0.00778 -2.43719 D51 -0.03199 -0.00008 0.00035 -0.00489 -0.00454 -0.03654 D52 1.22304 0.00063 -0.00128 -0.00035 -0.00163 1.22141 D53 -2.50985 0.00052 -0.00022 0.00358 0.00335 -2.50650 D54 -0.09143 0.00004 -0.00070 0.00654 0.00585 -0.08558 D55 -2.77239 0.00002 -0.00123 0.00334 0.00211 -2.77028 D56 -1.35781 -0.00060 0.00034 0.00345 0.00379 -1.35402 D57 2.54060 -0.00037 -0.00150 0.00247 0.00097 2.54157 D58 0.14282 0.00008 0.00013 0.00121 0.00134 0.14415 D59 2.68463 -0.00013 0.00155 0.00161 0.00316 2.68779 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.009399 0.001800 NO RMS Displacement 0.002040 0.001200 NO Predicted change in Energy=-6.509590D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.163299 0.804876 0.160499 2 6 0 -1.895274 0.783182 -0.431559 3 6 0 -3.247658 3.129631 -0.420036 4 6 0 -3.856866 2.012049 0.183426 5 1 0 -3.649765 -0.121856 0.452057 6 1 0 -1.408079 -0.165219 -0.642839 7 1 0 -3.821693 4.049609 -0.535738 8 1 0 -4.892623 2.058108 0.503052 9 6 0 -1.754586 3.313515 -0.257976 10 1 0 -1.575885 3.811453 0.718137 11 1 0 -1.355888 4.008257 -1.020378 12 6 0 -0.984484 1.976676 -0.297189 13 1 0 -0.403221 1.861242 0.642369 14 1 0 -0.231178 1.990690 -1.107626 15 6 0 -4.806003 0.855608 -2.719818 16 6 0 -2.557284 1.284539 -2.468809 17 6 0 -3.242282 2.520603 -2.374048 18 1 0 -5.319725 0.515411 -1.811017 19 1 0 -1.571747 1.048219 -2.817227 20 1 0 -2.940317 3.487532 -2.741829 21 1 0 -5.299952 0.627032 -3.672543 22 8 0 -4.614700 2.290407 -2.646608 23 8 0 -3.477445 0.262650 -2.750013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399603 0.000000 3 C 2.397629 2.708301 0.000000 4 C 1.392418 2.395028 1.408649 0.000000 5 H 1.086502 2.162893 3.390340 2.160695 0.000000 6 H 2.160378 1.086952 3.780176 3.379315 2.495162 7 H 3.383271 3.793611 1.090533 2.161038 4.290270 8 H 2.162983 3.388663 2.169370 1.084931 2.509888 9 C 2.907381 2.540179 1.513056 2.511619 3.987182 10 H 3.445337 3.254878 2.134278 2.954090 4.454513 11 H 3.863011 3.322462 2.170527 3.418901 4.948511 12 C 2.515915 1.507323 2.542902 2.912528 3.474036 13 H 2.994351 2.131140 3.290644 3.487267 3.809060 14 H 3.407584 2.164338 3.296835 3.848751 4.310707 15 C 3.316213 3.703203 3.590072 3.266043 3.514699 16 C 2.740546 2.200000 2.842262 3.041798 3.420953 17 C 3.061680 2.933654 2.046731 2.678995 3.890437 18 H 2.936126 3.701549 3.614199 2.890965 2.883813 19 H 3.385130 2.422050 3.589914 3.892898 4.046659 20 H 3.958519 3.707151 2.369235 3.402092 4.871540 21 H 4.391939 4.703211 4.588433 4.343877 4.505140 22 O 3.491878 3.817518 2.744216 2.942938 4.043741 23 O 2.977209 2.854723 3.701510 3.436483 3.229674 6 7 8 9 10 6 H 0.000000 7 H 4.858166 0.000000 8 H 4.289324 2.488384 0.000000 9 C 3.517070 2.211768 3.464461 0.000000 10 H 4.206463 2.583133 3.757823 1.110258 0.000000 11 H 4.190842 2.513321 4.316529 1.105841 1.763396 12 C 2.210571 3.521890 3.990059 1.543286 2.178772 13 H 2.601546 4.226445 4.495876 2.178510 2.276885 14 H 2.499813 4.178277 4.932332 2.189189 2.908062 15 C 4.111182 3.992582 3.440988 4.627431 5.566885 16 C 2.599353 3.602930 3.858002 3.106260 4.183905 17 C 3.684430 2.460276 3.348916 2.705497 3.742296 18 H 4.138704 4.044871 2.813760 4.790776 5.592570 19 H 2.495432 4.390420 4.803369 3.422684 4.487123 20 H 4.482868 2.441227 4.047716 2.757855 3.733358 21 H 4.995343 4.872251 4.432775 5.607681 6.579308 22 O 4.508615 2.859968 3.170420 3.864267 4.782205 23 O 2.984213 4.400292 3.976032 4.299566 5.313943 11 12 13 14 15 11 H 0.000000 12 C 2.188210 0.000000 13 H 2.877842 1.110838 0.000000 14 H 2.311528 1.106560 1.763190 0.000000 15 C 4.972985 4.661537 5.630283 4.981626 0.000000 16 C 3.310580 2.769239 3.827793 2.786079 2.302982 17 C 2.757538 3.115582 4.194496 3.309287 2.310192 18 H 5.342011 4.818846 5.657064 5.344578 1.097981 19 H 3.469450 2.749091 3.741024 2.368145 3.241450 20 H 2.396865 3.476238 4.531497 3.500084 3.226189 21 H 5.832864 5.642501 6.642267 5.842160 1.097233 22 O 4.026845 4.335511 5.360793 4.655487 1.449347 23 O 4.639203 3.894750 4.849185 4.027630 1.455190 16 17 18 19 20 16 C 0.000000 17 C 1.416353 0.000000 18 H 2.941994 2.941694 0.000000 19 H 1.071692 2.270464 3.917101 0.000000 20 H 2.252650 1.077681 3.919374 2.798020 0.000000 21 H 3.066516 3.083133 1.864975 3.848179 3.823162 22 O 2.297030 1.418030 2.084678 3.291155 2.060517 23 O 1.403577 2.301087 2.083170 2.062358 3.269317 21 22 23 21 H 0.000000 22 O 2.070974 0.000000 23 O 2.074939 2.327196 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 -0.648110 0.768070 1.430285 2 6 0 -1.058942 1.364897 0.232827 3 6 0 -0.910066 -1.338065 0.314848 4 6 0 -0.584711 -0.621889 1.483406 5 1 0 -0.246001 1.374560 2.237108 6 1 0 -0.937375 2.435138 0.086990 7 1 0 -0.739930 -2.414887 0.287099 8 1 0 -0.144421 -1.131397 2.334066 9 6 0 -2.053100 -0.840326 -0.542514 10 1 0 -2.999065 -1.226252 -0.107909 11 1 0 -2.000418 -1.268694 -1.560654 12 6 0 -2.115072 0.700124 -0.612565 13 1 0 -3.108739 1.043314 -0.253665 14 1 0 -2.050041 1.040007 -1.663624 15 6 0 2.400975 0.049333 0.342273 16 6 0 0.627668 0.662829 -0.992917 17 6 0 0.626839 -0.750636 -0.902509 18 1 0 2.212419 0.106143 1.422450 19 1 0 0.298884 1.320801 -1.772338 20 1 0 0.385410 -1.473789 -1.664190 21 1 0 3.453143 0.053191 0.031073 22 8 0 1.781941 -1.150881 -0.183932 23 8 0 1.738465 1.172862 -0.302971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9512569 1.0755042 0.9911238 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7192172241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo opt PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000652 -0.000021 -0.000102 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.660701657375E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9998 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 0.000226469 0.000006478 -0.000061734 2 6 -0.004764826 0.003273119 -0.013982056 3 6 -0.000222838 -0.004793781 -0.014998512 4 6 0.000058246 0.000186176 -0.000057392 5 1 0.000001052 -0.000035629 0.000007953 6 1 -0.000070659 0.000093448 -0.000054556 7 1 -0.000001040 -0.000065796 -0.000061714 8 1 -0.000024228 0.000013026 0.000020695 9 6 0.000211094 0.000020134 -0.000358963 10 1 0.000019385 -0.000004153 0.000144907 11 1 -0.000130847 -0.000013672 0.000129520 12 6 0.000128152 0.000192792 -0.000309645 13 1 0.000036648 -0.000013758 0.000110885 14 1 -0.000104981 -0.000034672 0.000187491 15 6 -0.000183680 -0.000024675 -0.000026314 16 6 0.004761959 -0.003277300 0.014271139 17 6 0.000133466 0.004674204 0.014917596 18 1 0.000064045 -0.000003993 0.000007423 19 1 -0.000059843 -0.000097192 -0.000008315 20 1 0.000051571 -0.000032308 0.000168835 21 1 0.000024807 0.000020533 0.000013878 22 8 -0.000100895 0.000011773 0.000040837 23 8 -0.000053057 -0.000094752 -0.000101956 ------------------------------------------------------------------- Cartesian Forces: Max 0.014998512 RMS 0.003728206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014854603 RMS 0.001885875 Search for a local minimum. Step number 14 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 9 10 11 12 13 14 DE= -6.57D-06 DEPred=-6.51D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 2.4000D+00 7.4423D-02 Trust test= 1.01D+00 RLast= 2.48D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00379 0.00580 0.00905 0.01733 0.01921 Eigenvalues --- 0.02172 0.02228 0.02303 0.02352 0.02421 Eigenvalues --- 0.02554 0.03178 0.03919 0.04624 0.05011 Eigenvalues --- 0.06069 0.06278 0.06648 0.07288 0.07636 Eigenvalues --- 0.08020 0.08585 0.09225 0.11130 0.11513 Eigenvalues --- 0.11808 0.12699 0.13782 0.14517 0.15285 Eigenvalues --- 0.15702 0.16117 0.16788 0.19316 0.20417 Eigenvalues --- 0.22046 0.23410 0.25355 0.28531 0.28654 Eigenvalues --- 0.31699 0.31922 0.32044 0.32853 0.33566 Eigenvalues --- 0.33683 0.33726 0.33764 0.34224 0.34722 Eigenvalues --- 0.36662 0.37230 0.38148 0.38810 0.40149 Eigenvalues --- 0.40890 0.45185 0.47453 0.48091 0.49930 Eigenvalues --- 0.544521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.52864178D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95853 0.14880 -0.12076 0.00006 0.01337 Iteration 1 RMS(Cart)= 0.00151507 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64487 -0.00021 0.00000 -0.00065 -0.00065 2.64421 R2 2.63129 0.00003 0.00019 0.00023 0.00042 2.63170 R3 2.05319 0.00003 0.00001 0.00006 0.00007 2.05326 R4 2.05404 -0.00010 0.00002 -0.00028 -0.00026 2.05378 R5 2.84843 0.00019 0.00000 0.00007 0.00007 2.84849 R6 4.15740 -0.01441 0.00000 0.00000 0.00000 4.15740 R7 2.66196 -0.00017 -0.00006 -0.00062 -0.00068 2.66128 R8 2.06081 -0.00005 0.00002 -0.00014 -0.00012 2.06069 R9 2.85926 0.00032 0.00004 0.00003 0.00007 2.85933 R10 3.86776 -0.01485 0.00000 0.00000 0.00000 3.86776 R11 2.05022 0.00003 0.00003 0.00004 0.00007 2.05029 R12 2.09808 0.00013 -0.00006 0.00018 0.00012 2.09820 R13 2.08974 -0.00064 0.00015 -0.00022 -0.00006 2.08967 R14 2.91639 -0.00008 -0.00004 -0.00043 -0.00047 2.91592 R15 4.52942 -0.00083 -0.00231 -0.00362 -0.00593 4.52349 R16 2.09918 0.00011 -0.00006 0.00013 0.00007 2.09925 R17 2.09109 -0.00066 0.00013 -0.00027 -0.00014 2.09096 R18 4.47515 -0.00063 -0.00172 0.00015 -0.00157 4.47357 R19 2.07488 -0.00002 0.00001 -0.00011 -0.00010 2.07478 R20 2.07347 -0.00003 -0.00001 -0.00016 -0.00017 2.07330 R21 2.73887 -0.00003 0.00003 0.00003 0.00006 2.73893 R22 2.74991 0.00002 -0.00001 0.00021 0.00020 2.75011 R23 2.67652 0.00010 -0.00018 -0.00027 -0.00044 2.67608 R24 2.02521 0.00001 -0.00001 -0.00015 -0.00017 2.02504 R25 2.65238 0.00019 -0.00013 0.00027 0.00014 2.65252 R26 2.03652 0.00005 -0.00006 -0.00019 -0.00025 2.03627 R27 2.67969 0.00013 -0.00023 0.00028 0.00005 2.67974 A1 2.06199 0.00003 0.00004 -0.00001 0.00003 2.06202 A2 2.10127 -0.00003 0.00015 0.00018 0.00033 2.10160 A3 2.10835 0.00000 -0.00018 -0.00027 -0.00045 2.10790 A4 2.09651 -0.00002 0.00005 0.00028 0.00033 2.09685 A5 2.09146 0.00003 0.00027 -0.00029 -0.00002 2.09144 A6 2.02346 0.00000 -0.00009 0.00023 0.00014 2.02360 A7 2.07956 -0.00004 0.00003 0.00009 0.00012 2.07968 A8 2.06838 -0.00001 0.00032 -0.00039 -0.00007 2.06830 A9 2.01337 0.00005 -0.00005 0.00037 0.00033 2.01370 A10 2.05483 0.00002 0.00003 -0.00004 -0.00001 2.05482 A11 2.11435 0.00000 -0.00016 -0.00027 -0.00043 2.11393 A12 2.10064 -0.00002 0.00016 0.00027 0.00044 2.10108 A13 1.88336 0.00045 0.00015 0.00001 0.00016 1.88352 A14 1.93723 -0.00060 -0.00005 0.00009 0.00003 1.93726 A15 1.96537 -0.00004 0.00004 -0.00008 -0.00004 1.96533 A16 1.84039 0.00008 -0.00019 -0.00066 -0.00084 1.83955 A17 1.90765 -0.00033 0.00005 -0.00026 -0.00021 1.90744 A18 1.92493 0.00044 -0.00001 0.00084 0.00082 1.92576 A19 1.69143 -0.00274 0.00031 -0.00055 -0.00025 1.69118 A20 1.96776 -0.00001 0.00009 0.00003 0.00012 1.96788 A21 1.88525 0.00041 0.00014 -0.00017 -0.00003 1.88522 A22 1.93487 -0.00061 -0.00039 0.00011 -0.00028 1.93459 A23 1.90671 -0.00030 0.00005 -0.00007 -0.00002 1.90670 A24 1.92553 0.00041 0.00016 0.00067 0.00083 1.92637 A25 1.83854 0.00012 -0.00007 -0.00063 -0.00069 1.83785 A26 1.70956 -0.00266 0.00002 -0.00026 -0.00024 1.70932 A27 2.03032 0.00003 0.00012 0.00076 0.00088 2.03120 A28 1.90358 0.00005 -0.00003 -0.00007 -0.00010 1.90348 A29 1.89451 -0.00002 -0.00002 -0.00045 -0.00047 1.89404 A30 1.88547 -0.00001 -0.00007 -0.00009 -0.00016 1.88531 A31 1.88399 0.00001 -0.00001 0.00002 0.00001 1.88400 A32 1.85869 -0.00006 0.00001 -0.00025 -0.00024 1.85844 A33 2.29022 0.00015 -0.00017 0.00041 0.00024 2.29045 A34 1.90893 -0.00011 0.00006 -0.00029 -0.00023 1.90869 A35 1.95757 -0.00013 0.00027 -0.00024 0.00002 1.95759 A36 2.24551 0.00002 0.00019 0.00036 0.00054 2.24606 A37 1.88972 -0.00002 0.00008 0.00027 0.00035 1.89007 A38 1.92969 -0.00011 0.00021 0.00035 0.00056 1.93025 A39 1.77023 -0.00065 0.00068 -0.00017 0.00051 1.77074 A40 1.70626 -0.00054 0.00054 0.00184 0.00238 1.70864 A41 1.87356 0.00008 -0.00006 -0.00007 -0.00012 1.87344 A42 1.87309 0.00010 -0.00011 0.00014 0.00003 1.87312 D1 -2.93327 0.00002 -0.00002 0.00129 0.00127 -2.93200 D2 0.62218 0.00001 -0.00064 0.00062 -0.00002 0.62216 D3 0.04671 0.00002 0.00006 0.00057 0.00063 0.04734 D4 -2.68103 0.00000 -0.00057 -0.00009 -0.00066 -2.68169 D5 0.02480 0.00000 -0.00006 -0.00031 -0.00036 0.02443 D6 2.99205 0.00001 0.00016 -0.00045 -0.00029 2.99176 D7 -2.95450 0.00000 -0.00016 0.00037 0.00021 -2.95430 D8 0.01275 0.00001 0.00005 0.00023 0.00028 0.01303 D9 -0.58138 0.00004 0.00064 0.00000 0.00064 -0.58073 D10 1.52718 -0.00008 0.00086 -0.00019 0.00067 1.52785 D11 -2.74994 -0.00003 0.00066 -0.00098 -0.00033 -2.75027 D12 2.95737 0.00003 0.00002 -0.00066 -0.00064 2.95673 D13 -1.21726 -0.00009 0.00024 -0.00085 -0.00061 -1.21787 D14 0.78880 -0.00004 0.00003 -0.00164 -0.00161 0.78719 D15 2.99871 0.00001 0.00007 -0.00083 -0.00077 2.99794 D16 0.03002 -0.00001 -0.00011 -0.00063 -0.00075 0.02928 D17 -0.67648 0.00001 0.00068 -0.00059 0.00009 -0.67639 D18 2.63802 0.00000 0.00050 -0.00039 0.00011 2.63813 D19 -1.45335 0.00012 -0.00078 0.00151 0.00074 -1.45261 D20 2.82138 0.00008 -0.00061 0.00225 0.00164 2.82302 D21 0.65359 0.00000 -0.00058 0.00114 0.00056 0.65415 D22 1.17434 0.00010 -0.00016 0.00167 0.00151 1.17585 D23 -0.83411 0.00006 0.00001 0.00241 0.00241 -0.83170 D24 -3.00190 -0.00002 0.00003 0.00130 0.00133 -3.00057 D25 -0.53196 0.00103 -0.00019 -0.00179 -0.00198 -0.53394 D26 -2.56700 0.00075 -0.00023 -0.00148 -0.00171 -2.56871 D27 1.65864 0.00087 -0.00018 -0.00122 -0.00140 1.65724 D28 -0.04084 -0.00003 -0.00003 -0.00079 -0.00082 -0.04167 D29 -2.13709 -0.00033 -0.00030 -0.00054 -0.00085 -2.13794 D30 2.13285 -0.00052 -0.00035 -0.00012 -0.00047 2.13238 D31 2.05212 0.00030 0.00022 -0.00101 -0.00079 2.05132 D32 -0.04413 0.00000 -0.00005 -0.00076 -0.00082 -0.04495 D33 -2.05738 -0.00020 -0.00010 -0.00034 -0.00044 -2.05782 D34 -2.21540 0.00045 0.00002 -0.00148 -0.00147 -2.21686 D35 1.97154 0.00016 -0.00025 -0.00124 -0.00149 1.97005 D36 -0.04170 -0.00004 -0.00030 -0.00081 -0.00111 -0.04282 D37 -0.37234 0.00071 0.00039 0.00179 0.00218 -0.37016 D38 0.58656 -0.00101 -0.00005 -0.00045 -0.00050 0.58606 D39 -1.60587 -0.00086 0.00000 -0.00105 -0.00106 -1.60692 D40 2.62162 -0.00077 -0.00012 -0.00095 -0.00107 2.62055 D41 0.41398 -0.00072 0.00065 0.00150 0.00215 0.41613 D42 1.84770 -0.00005 -0.00003 -0.00138 -0.00141 1.84630 D43 -2.21366 0.00001 0.00005 -0.00054 -0.00048 -2.21415 D44 -0.19361 -0.00002 0.00001 -0.00068 -0.00067 -0.19428 D45 -1.87580 0.00004 0.00034 0.00212 0.00246 -1.87334 D46 2.19260 0.00000 0.00022 0.00145 0.00167 2.19427 D47 0.17154 0.00005 0.00030 0.00168 0.00198 0.17352 D48 0.13019 0.00001 0.00018 -0.00037 -0.00019 0.13000 D49 2.53084 -0.00020 0.00095 0.00120 0.00214 2.53298 D50 -2.43719 0.00025 -0.00025 0.00003 -0.00022 -2.43741 D51 -0.03654 0.00005 0.00052 0.00159 0.00211 -0.03443 D52 1.22141 0.00058 -0.00102 -0.00236 -0.00338 1.21803 D53 -2.50650 0.00034 -0.00064 -0.00277 -0.00341 -2.50991 D54 -0.08558 -0.00006 -0.00051 -0.00203 -0.00254 -0.08812 D55 -2.77028 0.00004 -0.00071 -0.00195 -0.00266 -2.77294 D56 -1.35402 -0.00061 0.00008 -0.00085 -0.00077 -1.35479 D57 2.54157 -0.00044 -0.00066 -0.00241 -0.00307 2.53850 D58 0.14415 -0.00001 -0.00031 -0.00049 -0.00081 0.14335 D59 2.68779 -0.00013 0.00030 0.00078 0.00108 2.68887 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006073 0.001800 NO RMS Displacement 0.001514 0.001200 NO Predicted change in Energy=-1.791143D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.162405 0.804507 0.161155 2 6 0 -1.894829 0.783229 -0.431061 3 6 0 -3.248532 3.128822 -0.420358 4 6 0 -3.856886 2.011420 0.183460 5 1 0 -3.648758 -0.122222 0.453052 6 1 0 -1.407361 -0.164726 -0.643007 7 1 0 -3.823257 4.048146 -0.537250 8 1 0 -4.892704 2.056500 0.503152 9 6 0 -1.755530 3.313615 -0.258339 10 1 0 -1.576900 3.811410 0.717932 11 1 0 -1.357457 4.009523 -1.019956 12 6 0 -0.984775 1.977447 -0.297736 13 1 0 -0.402695 1.862667 0.641442 14 1 0 -0.231636 1.990954 -1.108236 15 6 0 -4.806678 0.857073 -2.719969 16 6 0 -2.557258 1.283009 -2.468562 17 6 0 -3.240572 2.519779 -2.374357 18 1 0 -5.319183 0.517226 -1.810415 19 1 0 -1.571598 1.045251 -2.815373 20 1 0 -2.937103 3.486606 -2.740771 21 1 0 -5.301710 0.629647 -3.672304 22 8 0 -4.613450 2.291631 -2.646450 23 8 0 -3.478676 0.262702 -2.751765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399257 0.000000 3 C 2.397502 2.708216 0.000000 4 C 1.392638 2.394944 1.408290 0.000000 5 H 1.086541 2.162814 3.390031 2.160653 0.000000 6 H 2.160154 1.086814 3.779807 3.379176 2.495398 7 H 3.383147 3.793388 1.090472 2.160742 4.289885 8 H 2.162957 3.388396 2.169343 1.084967 2.509331 9 C 2.907043 2.540097 1.513094 2.511294 3.986900 10 H 3.444604 3.254404 2.134476 2.953636 4.453787 11 H 3.863286 3.323332 2.170556 3.418738 4.948851 12 C 2.515639 1.507358 2.542694 2.912340 3.474060 13 H 2.994391 2.131176 3.290799 3.487594 3.809488 14 H 3.407112 2.164111 3.296905 3.848550 4.310436 15 C 3.317721 3.704514 3.588436 3.265658 3.516797 16 C 2.740542 2.200000 2.842538 3.041848 3.420800 17 C 3.062203 2.933092 2.046732 2.679683 3.891147 18 H 2.936207 3.701295 3.611135 2.889026 2.884874 19 H 3.383539 2.420347 3.590191 3.892175 4.044773 20 H 3.957977 3.705313 2.368399 3.401956 4.871406 21 H 4.393474 4.704901 4.586564 4.343240 4.507341 22 O 3.492809 3.817608 2.742148 2.942669 4.045272 23 O 2.979711 2.857479 3.701765 3.437528 3.232328 6 7 8 9 10 6 H 0.000000 7 H 4.857574 0.000000 8 H 4.288956 2.488535 0.000000 9 C 3.516824 2.211972 3.464401 0.000000 10 H 4.206015 2.584114 3.757712 1.110322 0.000000 11 H 4.191531 2.512900 4.316495 1.105807 1.762855 12 C 2.210587 3.521667 3.989935 1.543036 2.178443 13 H 2.601824 4.226805 4.496318 2.178307 2.276447 14 H 2.499144 4.178254 4.932183 2.189523 2.908383 15 C 4.112566 3.989276 3.440136 4.626416 5.565855 16 C 2.598239 3.602596 3.857937 3.106641 4.184216 17 C 3.683042 2.459754 3.350258 2.704267 3.741440 18 H 4.138871 4.040562 2.811378 4.788357 5.590070 19 H 2.492025 4.390579 4.802601 3.423117 4.487306 20 H 4.480284 2.440512 4.048780 2.754725 3.730721 21 H 4.997362 4.868318 4.431437 5.606625 6.578146 22 O 4.508490 2.856304 3.170688 3.862025 4.780109 23 O 2.986620 4.399136 3.976389 4.300521 5.314968 11 12 13 14 15 11 H 0.000000 12 C 2.188567 0.000000 13 H 2.877639 1.110877 0.000000 14 H 2.312982 1.106487 1.762695 0.000000 15 C 4.972435 4.661480 5.630752 4.981404 0.000000 16 C 3.312380 2.769013 3.827567 2.785712 2.303154 17 C 2.756784 3.113695 4.192897 3.307025 2.310136 18 H 5.340060 4.817420 5.656295 5.343039 1.097928 19 H 3.472216 2.748062 3.739528 2.367312 3.241953 20 H 2.393727 3.472400 4.527667 3.495955 3.226482 21 H 5.832293 5.642713 6.642974 5.842367 1.097143 22 O 4.024689 4.333873 5.359544 4.653688 1.449378 23 O 4.640840 3.896428 4.851330 4.028810 1.455293 16 17 18 19 20 16 C 0.000000 17 C 1.416119 0.000000 18 H 2.940716 2.940897 0.000000 19 H 1.071603 2.270286 3.915756 0.000000 20 H 2.252603 1.077547 3.918812 2.798282 0.000000 21 H 3.067229 3.083108 1.865362 3.849779 3.823786 22 O 2.297148 1.418056 2.084593 3.291636 2.060826 23 O 1.403653 2.300766 2.082880 2.062372 3.269095 21 22 23 21 H 0.000000 22 O 2.070814 0.000000 23 O 2.074969 2.327092 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 -0.649606 0.768608 1.430321 2 6 0 -1.059946 1.364866 0.232815 3 6 0 -0.909000 -1.337884 0.315234 4 6 0 -0.584909 -0.621506 1.483586 5 1 0 -0.248101 1.375159 2.237452 6 1 0 -0.938352 2.434867 0.086270 7 1 0 -0.737224 -2.414378 0.287251 8 1 0 -0.144465 -1.130143 2.334733 9 6 0 -2.052094 -0.841114 -0.542676 10 1 0 -2.998134 -1.227109 -0.108129 11 1 0 -1.999585 -1.270762 -1.560249 12 6 0 -2.114781 0.699024 -0.613415 13 1 0 -3.109062 1.041838 -0.255739 14 1 0 -2.049221 1.039349 -1.664221 15 6 0 2.400879 0.048048 0.342845 16 6 0 0.628017 0.664335 -0.991947 17 6 0 0.626440 -0.749004 -0.903270 18 1 0 2.210616 0.104993 1.422661 19 1 0 0.298587 1.323606 -1.769874 20 1 0 0.383418 -1.471421 -1.664952 21 1 0 3.453208 0.050557 0.032489 22 8 0 1.780762 -1.151162 -0.184457 23 8 0 1.740277 1.172562 -0.302873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9511767 1.0755115 0.9912095 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7277271833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo opt PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 0.000099 -0.000024 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.660888529194E-02 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9998 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 0.000048732 -0.000019108 -0.000037625 2 6 -0.004678168 0.003238190 -0.013884525 3 6 -0.000064197 -0.004625730 -0.014823201 4 6 -0.000003727 0.000055206 0.000015256 5 1 0.000021067 -0.000036715 0.000005479 6 1 -0.000016846 0.000021982 -0.000008640 7 1 -0.000002985 -0.000021196 -0.000047593 8 1 -0.000014432 0.000031062 0.000000025 9 6 0.000188803 0.000173739 -0.000274691 10 1 -0.000018808 -0.000016801 0.000155534 11 1 -0.000102264 -0.000057118 0.000079207 12 6 0.000231530 0.000059676 -0.000294254 13 1 0.000014397 -0.000021205 0.000129487 14 1 -0.000102491 0.000030044 0.000128136 15 6 -0.000032340 0.000017412 -0.000007617 16 6 0.004631006 -0.003158680 0.013985939 17 6 -0.000023184 0.004592582 0.014864430 18 1 -0.000009596 -0.000012908 -0.000000430 19 1 -0.000032587 -0.000122275 -0.000066299 20 1 0.000047030 0.000001254 0.000113194 21 1 0.000001185 -0.000020244 0.000007689 22 8 -0.000075680 0.000010726 -0.000052858 23 8 -0.000006446 -0.000119892 0.000013358 ------------------------------------------------------------------- Cartesian Forces: Max 0.014864430 RMS 0.003682712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014644369 RMS 0.001860611 Search for a local minimum. Step number 15 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 9 10 11 12 13 14 15 DE= -1.87D-06 DEPred=-1.79D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 2.4000D+00 3.9706D-02 Trust test= 1.04D+00 RLast= 1.32D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00380 0.00588 0.00830 0.01608 0.02003 Eigenvalues --- 0.02112 0.02182 0.02318 0.02356 0.02465 Eigenvalues --- 0.02602 0.03374 0.03907 0.04614 0.05029 Eigenvalues --- 0.06232 0.06411 0.06623 0.07294 0.07635 Eigenvalues --- 0.08083 0.08837 0.09268 0.11125 0.11550 Eigenvalues --- 0.11626 0.13014 0.13763 0.14497 0.15452 Eigenvalues --- 0.15702 0.16117 0.16788 0.19343 0.20593 Eigenvalues --- 0.22081 0.23429 0.25318 0.28536 0.28575 Eigenvalues --- 0.31734 0.31868 0.31990 0.32458 0.33362 Eigenvalues --- 0.33679 0.33728 0.33747 0.34236 0.34427 Eigenvalues --- 0.36590 0.37230 0.37912 0.39080 0.40452 Eigenvalues --- 0.40827 0.44471 0.46428 0.47673 0.51374 Eigenvalues --- 0.546611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.44728513D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20157 -0.09136 -0.18418 0.05241 0.02156 Iteration 1 RMS(Cart)= 0.00075283 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64421 -0.00006 -0.00022 -0.00006 -0.00028 2.64394 R2 2.63170 0.00006 0.00007 0.00030 0.00037 2.63208 R3 2.05326 0.00002 0.00005 0.00007 0.00012 2.05338 R4 2.05378 -0.00003 -0.00014 -0.00004 -0.00017 2.05361 R5 2.84849 0.00026 0.00012 0.00025 0.00036 2.84886 R6 4.15740 -0.01423 0.00000 0.00000 0.00000 4.15740 R7 2.66128 -0.00002 -0.00022 -0.00009 -0.00031 2.66097 R8 2.06069 -0.00001 -0.00007 -0.00002 -0.00009 2.06060 R9 2.85933 0.00025 0.00002 0.00017 0.00019 2.85952 R10 3.86776 -0.01464 0.00000 0.00000 0.00000 3.86776 R11 2.05029 0.00002 0.00004 0.00005 0.00009 2.05038 R12 2.09820 0.00013 0.00000 0.00038 0.00038 2.09859 R13 2.08967 -0.00061 -0.00015 -0.00031 -0.00046 2.08921 R14 2.91592 0.00002 -0.00015 0.00008 -0.00007 2.91585 R15 4.52349 -0.00074 -0.00264 -0.00012 -0.00276 4.52073 R16 2.09925 0.00012 -0.00001 0.00035 0.00034 2.09959 R17 2.09096 -0.00060 -0.00019 -0.00032 -0.00051 2.09044 R18 4.47357 -0.00063 -0.00204 0.00207 0.00003 4.47360 R19 2.07478 0.00001 -0.00004 0.00003 -0.00001 2.07478 R20 2.07330 0.00000 -0.00011 0.00002 -0.00009 2.07321 R21 2.73893 -0.00001 -0.00005 0.00015 0.00011 2.73903 R22 2.75011 -0.00001 0.00006 0.00005 0.00011 2.75022 R23 2.67608 0.00011 -0.00018 -0.00019 -0.00037 2.67571 R24 2.02504 0.00006 -0.00008 0.00002 -0.00006 2.02497 R25 2.65252 0.00011 -0.00008 0.00035 0.00027 2.65278 R26 2.03627 0.00010 -0.00010 -0.00006 -0.00015 2.03612 R27 2.67974 0.00012 0.00004 0.00018 0.00021 2.67995 A1 2.06202 0.00001 0.00005 0.00004 0.00009 2.06211 A2 2.10160 -0.00004 0.00008 -0.00011 -0.00003 2.10156 A3 2.10790 0.00003 -0.00012 0.00010 -0.00002 2.10788 A4 2.09685 -0.00002 0.00014 0.00003 0.00018 2.09702 A5 2.09144 0.00003 -0.00007 0.00017 0.00010 2.09154 A6 2.02360 -0.00001 0.00011 -0.00007 0.00004 2.02364 A7 2.07968 -0.00003 0.00007 0.00006 0.00012 2.07981 A8 2.06830 0.00001 -0.00003 0.00007 0.00004 2.06835 A9 2.01370 0.00002 0.00018 0.00010 0.00028 2.01397 A10 2.05482 0.00003 0.00004 -0.00003 0.00002 2.05483 A11 2.11393 0.00002 -0.00013 0.00009 -0.00004 2.11389 A12 2.10108 -0.00004 0.00011 -0.00008 0.00003 2.10112 A13 1.88352 0.00043 0.00005 -0.00036 -0.00031 1.88321 A14 1.93726 -0.00062 -0.00037 0.00027 -0.00010 1.93715 A15 1.96533 -0.00003 0.00000 -0.00003 -0.00003 1.96531 A16 1.83955 0.00012 0.00004 -0.00009 -0.00005 1.83950 A17 1.90744 -0.00032 -0.00018 -0.00026 -0.00044 1.90699 A18 1.92576 0.00043 0.00045 0.00043 0.00088 1.92664 A19 1.69118 -0.00269 0.00030 -0.00082 -0.00052 1.69066 A20 1.96788 -0.00002 0.00007 0.00002 0.00008 1.96796 A21 1.88522 0.00040 -0.00003 -0.00040 -0.00043 1.88479 A22 1.93459 -0.00057 -0.00017 0.00043 0.00026 1.93485 A23 1.90670 -0.00031 -0.00011 -0.00020 -0.00030 1.90639 A24 1.92637 0.00036 0.00025 0.00025 0.00050 1.92687 A25 1.83785 0.00014 -0.00002 -0.00014 -0.00015 1.83770 A26 1.70932 -0.00264 0.00036 -0.00089 -0.00053 1.70879 A27 2.03120 -0.00001 0.00035 -0.00011 0.00024 2.03144 A28 1.90348 0.00003 -0.00009 0.00013 0.00004 1.90352 A29 1.89404 0.00003 -0.00013 -0.00006 -0.00019 1.89385 A30 1.88531 0.00002 -0.00007 0.00016 0.00009 1.88540 A31 1.88400 -0.00003 -0.00007 -0.00006 -0.00013 1.88387 A32 1.85844 -0.00003 -0.00002 -0.00006 -0.00009 1.85835 A33 2.29045 0.00017 0.00031 0.00065 0.00096 2.29141 A34 1.90869 -0.00005 0.00000 0.00010 0.00010 1.90879 A35 1.95759 -0.00018 -0.00013 -0.00031 -0.00044 1.95715 A36 2.24606 -0.00004 0.00003 0.00035 0.00038 2.24644 A37 1.89007 -0.00005 0.00006 -0.00009 -0.00003 1.89004 A38 1.93025 -0.00006 0.00003 0.00022 0.00026 1.93051 A39 1.77074 -0.00063 0.00017 -0.00019 -0.00002 1.77072 A40 1.70864 -0.00055 0.00060 0.00118 0.00178 1.71042 A41 1.87344 0.00006 -0.00003 0.00000 -0.00003 1.87341 A42 1.87312 0.00006 0.00004 -0.00008 -0.00004 1.87308 D1 -2.93200 -0.00001 0.00042 -0.00002 0.00040 -2.93160 D2 0.62216 -0.00002 -0.00008 -0.00039 -0.00048 0.62168 D3 0.04734 0.00001 0.00048 0.00014 0.00062 0.04796 D4 -2.68169 -0.00001 -0.00002 -0.00024 -0.00026 -2.68195 D5 0.02443 -0.00001 -0.00004 -0.00001 -0.00005 0.02438 D6 2.99176 0.00001 0.00010 -0.00008 0.00002 2.99178 D7 -2.95430 -0.00002 -0.00012 -0.00015 -0.00027 -2.95456 D8 0.01303 0.00000 0.00002 -0.00022 -0.00020 0.01283 D9 -0.58073 0.00005 0.00016 0.00072 0.00088 -0.57986 D10 1.52785 -0.00007 0.00004 0.00021 0.00025 1.52810 D11 -2.75027 0.00002 -0.00009 0.00004 -0.00004 -2.75031 D12 2.95673 0.00004 -0.00033 0.00034 0.00000 2.95673 D13 -1.21787 -0.00008 -0.00045 -0.00017 -0.00062 -1.21850 D14 0.78719 0.00001 -0.00058 -0.00034 -0.00092 0.78628 D15 2.99794 0.00002 -0.00045 -0.00043 -0.00088 2.99706 D16 0.02928 0.00000 -0.00056 -0.00038 -0.00094 0.02833 D17 -0.67639 0.00002 0.00004 0.00005 0.00009 -0.67630 D18 2.63813 0.00000 -0.00007 0.00011 0.00003 2.63816 D19 -1.45261 0.00011 0.00022 0.00088 0.00110 -1.45151 D20 2.82302 0.00005 0.00034 0.00105 0.00139 2.82441 D21 0.65415 -0.00001 0.00003 0.00030 0.00033 0.65448 D22 1.17585 0.00010 0.00066 0.00134 0.00200 1.17785 D23 -0.83170 0.00004 0.00078 0.00151 0.00229 -0.82942 D24 -3.00057 -0.00003 0.00047 0.00075 0.00122 -2.99935 D25 -0.53394 0.00103 -0.00049 -0.00086 -0.00135 -0.53529 D26 -2.56871 0.00077 -0.00039 -0.00052 -0.00091 -2.56962 D27 1.65724 0.00086 -0.00043 -0.00038 -0.00081 1.65643 D28 -0.04167 -0.00003 -0.00011 -0.00061 -0.00072 -0.04239 D29 -2.13794 -0.00032 -0.00004 0.00002 -0.00002 -2.13796 D30 2.13238 -0.00051 -0.00010 0.00015 0.00006 2.13244 D31 2.05132 0.00027 -0.00017 -0.00126 -0.00143 2.04990 D32 -0.04495 -0.00001 -0.00010 -0.00063 -0.00072 -0.04567 D33 -2.05782 -0.00020 -0.00015 -0.00049 -0.00064 -2.05846 D34 -2.21686 0.00048 0.00003 -0.00127 -0.00124 -2.21810 D35 1.97005 0.00019 0.00010 -0.00064 -0.00054 1.96951 D36 -0.04282 0.00000 0.00005 -0.00051 -0.00046 -0.04327 D37 -0.37016 0.00069 0.00026 0.00096 0.00122 -0.36894 D38 0.58606 -0.00103 0.00012 -0.00038 -0.00026 0.58580 D39 -1.60692 -0.00086 -0.00002 -0.00090 -0.00093 -1.60785 D40 2.62055 -0.00076 -0.00001 -0.00072 -0.00074 2.61981 D41 0.41613 -0.00070 0.00017 0.00150 0.00167 0.41780 D42 1.84630 -0.00002 -0.00001 -0.00083 -0.00084 1.84546 D43 -2.21415 -0.00001 0.00032 -0.00077 -0.00044 -2.21459 D44 -0.19428 -0.00005 0.00020 -0.00079 -0.00059 -0.19487 D45 -1.87334 0.00000 -0.00011 0.00002 -0.00009 -1.87343 D46 2.19427 0.00001 -0.00042 0.00023 -0.00018 2.19408 D47 0.17352 0.00002 -0.00029 0.00011 -0.00018 0.17334 D48 0.13000 0.00000 -0.00006 -0.00111 -0.00117 0.12883 D49 2.53298 -0.00024 0.00014 -0.00034 -0.00020 2.53278 D50 -2.43741 0.00021 -0.00038 -0.00187 -0.00225 -2.43966 D51 -0.03443 -0.00004 -0.00017 -0.00110 -0.00128 -0.03571 D52 1.21803 0.00061 -0.00058 -0.00114 -0.00172 1.21631 D53 -2.50991 0.00043 -0.00022 -0.00025 -0.00047 -2.51037 D54 -0.08812 0.00001 0.00029 0.00060 0.00089 -0.08723 D55 -2.77294 0.00006 -0.00011 -0.00032 -0.00043 -2.77338 D56 -1.35479 -0.00059 0.00019 0.00016 0.00036 -1.35444 D57 2.53850 -0.00034 -0.00003 -0.00051 -0.00054 2.53796 D58 0.14335 0.00005 -0.00001 0.00116 0.00115 0.14449 D59 2.68887 -0.00014 0.00015 0.00186 0.00201 2.69088 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.003151 0.001800 NO RMS Displacement 0.000753 0.001200 YES Predicted change in Energy=-7.494116D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.162002 0.804337 0.161142 2 6 0 -1.894571 0.783140 -0.431039 3 6 0 -3.248765 3.128655 -0.420424 4 6 0 -3.856815 2.011288 0.183383 5 1 0 -3.648156 -0.122473 0.453348 6 1 0 -1.407048 -0.164616 -0.643281 7 1 0 -3.823814 4.047611 -0.538166 8 1 0 -4.892670 2.056155 0.503153 9 6 0 -1.755687 3.313764 -0.258544 10 1 0 -1.577292 3.810667 0.718454 11 1 0 -1.358256 4.010700 -1.019200 12 6 0 -0.984674 1.977803 -0.298461 13 1 0 -0.402444 1.863145 0.640850 14 1 0 -0.231640 1.991224 -1.108690 15 6 0 -4.807050 0.857546 -2.720063 16 6 0 -2.557377 1.282705 -2.468470 17 6 0 -3.240093 2.519593 -2.374414 18 1 0 -5.319814 0.518618 -1.810316 19 1 0 -1.571839 1.043583 -2.814586 20 1 0 -2.935917 3.486628 -2.739454 21 1 0 -5.301760 0.629586 -3.672383 22 8 0 -4.612986 2.292100 -2.647571 23 8 0 -3.479283 0.262455 -2.750984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399111 0.000000 3 C 2.397540 2.708394 0.000000 4 C 1.392835 2.395050 1.408125 0.000000 5 H 1.086604 2.162715 3.390107 2.160869 0.000000 6 H 2.160054 1.086723 3.779844 3.379244 2.495383 7 H 3.383172 3.793446 1.090424 2.160633 4.289937 8 H 2.163153 3.388493 2.169256 1.085017 2.509525 9 C 2.907074 2.540295 1.513193 2.511271 3.986973 10 H 3.443824 3.253909 2.134480 2.953014 4.452904 11 H 3.863609 3.324261 2.170383 3.418575 4.949259 12 C 2.515753 1.507551 2.542724 2.912471 3.474264 13 H 2.994387 2.131150 3.290799 3.487679 3.809525 14 H 3.407081 2.164259 3.297045 3.848604 4.310483 15 C 3.318185 3.705091 3.588109 3.265587 3.517671 16 C 2.740303 2.200000 2.842541 3.041660 3.420722 17 C 3.062229 2.932986 2.046732 2.679748 3.891435 18 H 2.936738 3.701981 3.610171 2.888470 2.886106 19 H 3.382427 2.419355 3.590490 3.891707 4.043534 20 H 3.957177 3.704326 2.367260 3.401126 4.871024 21 H 4.393747 4.705191 4.586434 4.343259 4.507955 22 O 3.493945 3.818344 2.742463 2.943628 4.046820 23 O 2.979057 2.857372 3.701318 3.436780 3.231785 6 7 8 9 10 6 H 0.000000 7 H 4.857434 0.000000 8 H 4.289020 2.488512 0.000000 9 C 3.516916 2.212209 3.464451 0.000000 10 H 4.205494 2.584975 3.757179 1.110524 0.000000 11 H 4.192488 2.512316 4.316235 1.105563 1.762791 12 C 2.210714 3.521687 3.990132 1.542999 2.178234 13 H 2.601929 4.227025 4.496481 2.178181 2.275771 14 H 2.499167 4.178270 4.932287 2.189653 2.908541 15 C 4.113131 3.987975 3.439930 4.626326 5.565578 16 C 2.597942 3.602033 3.857766 3.106715 4.184214 17 C 3.682642 2.459142 3.350549 2.703900 3.741339 18 H 4.139869 4.038586 2.810447 4.787884 5.589162 19 H 2.490274 4.390634 4.802147 3.423575 4.487667 20 H 4.479170 2.439003 4.048411 2.752769 3.729342 21 H 4.997499 4.867293 4.431428 5.606580 6.578023 22 O 4.508953 2.855556 3.171901 3.862046 4.780335 23 O 2.986463 4.398031 3.975479 4.300410 5.314545 11 12 13 14 15 11 H 0.000000 12 C 2.188995 0.000000 13 H 2.877731 1.111055 0.000000 14 H 2.314208 1.106215 1.762518 0.000000 15 C 4.972876 4.661511 5.630943 4.981579 0.000000 16 C 3.313644 2.768663 3.827338 2.785688 2.303277 17 C 2.757049 3.112882 4.192254 3.306361 2.310244 18 H 5.339892 4.817506 5.656544 5.343254 1.097925 19 H 3.474595 2.747438 3.738877 2.367327 3.241934 20 H 2.392267 3.470209 4.525554 3.494101 3.227009 21 H 5.832884 5.642541 6.642962 5.842319 1.097095 22 O 4.024729 4.333791 5.359699 4.653479 1.449435 23 O 4.641894 3.896199 4.851153 4.029015 1.455354 16 17 18 19 20 16 C 0.000000 17 C 1.415924 0.000000 18 H 2.940757 2.940638 0.000000 19 H 1.071570 2.270556 3.915541 0.000000 20 H 2.252555 1.077466 3.918590 2.799075 0.000000 21 H 3.067182 3.083394 1.865458 3.849613 3.824952 22 O 2.297059 1.418169 2.084668 3.291696 2.061043 23 O 1.403793 2.300802 2.082794 2.062172 3.269659 21 22 23 21 H 0.000000 22 O 2.070894 0.000000 23 O 2.074893 2.327109 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 -0.649880 0.770038 1.429606 2 6 0 -1.060311 1.365125 0.231721 3 6 0 -0.908624 -1.337685 0.316613 4 6 0 -0.584759 -0.620204 1.484153 5 1 0 -0.248726 1.377456 2.236344 6 1 0 -0.938749 2.434873 0.083979 7 1 0 -0.735803 -2.413978 0.289208 8 1 0 -0.144173 -1.127915 2.335842 9 6 0 -2.051874 -0.842006 -0.541892 10 1 0 -2.997918 -1.227080 -0.106022 11 1 0 -1.999931 -1.273709 -1.558358 12 6 0 -2.114628 0.698007 -0.614492 13 1 0 -3.109159 1.040945 -0.257080 14 1 0 -2.049258 1.037500 -1.665293 15 6 0 2.400999 0.048043 0.342770 16 6 0 0.627937 0.663820 -0.992204 17 6 0 0.626215 -0.749282 -0.902880 18 1 0 2.210537 0.104908 1.422552 19 1 0 0.298404 1.323564 -1.769641 20 1 0 0.381765 -1.472254 -1.663465 21 1 0 3.453255 0.051048 0.032341 22 8 0 1.781167 -1.151280 -0.184767 23 8 0 1.739995 1.172468 -0.302829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9511166 1.0755355 0.9912024 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7284319150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo opt PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000365 -0.000012 -0.000060 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.660992593754E-02 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9998 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 0.000025582 0.000011652 0.000010984 2 6 -0.004624054 0.003358689 -0.013786994 3 6 -0.000014056 -0.004624686 -0.014702233 4 6 0.000006591 -0.000007442 0.000033522 5 1 0.000018021 -0.000002431 -0.000016619 6 1 0.000011558 -0.000011584 0.000006255 7 1 0.000001769 0.000012779 -0.000011735 8 1 0.000009949 0.000014818 -0.000016624 9 6 0.000069771 0.000157277 -0.000093079 10 1 -0.000034054 -0.000028816 0.000082578 11 1 -0.000025371 -0.000042381 -0.000000873 12 6 0.000158282 -0.000038790 -0.000122141 13 1 -0.000009382 -0.000015258 0.000071508 14 1 -0.000056231 0.000043988 0.000028608 15 6 0.000052064 0.000041965 0.000011904 16 6 0.004533695 -0.003247451 0.013876648 17 6 -0.000075010 0.004486186 0.014677772 18 1 -0.000023627 -0.000009911 -0.000007924 19 1 -0.000015696 -0.000077376 -0.000084508 20 1 0.000032601 0.000017114 0.000046361 21 1 -0.000021587 -0.000008046 -0.000000151 22 8 -0.000028779 0.000003276 -0.000010258 23 8 0.000007964 -0.000033573 0.000006998 ------------------------------------------------------------------- Cartesian Forces: Max 0.014702233 RMS 0.003650787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014464949 RMS 0.001839112 Search for a local minimum. Step number 16 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 9 10 11 12 13 14 15 16 DE= -1.04D-06 DEPred=-7.49D-07 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 8.30D-03 DXNew= 2.4000D+00 2.4893D-02 Trust test= 1.39D+00 RLast= 8.30D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00385 0.00591 0.00673 0.01551 0.02061 Eigenvalues --- 0.02115 0.02183 0.02330 0.02358 0.02471 Eigenvalues --- 0.02593 0.03439 0.03893 0.04748 0.05066 Eigenvalues --- 0.05615 0.06255 0.06649 0.07293 0.07638 Eigenvalues --- 0.08083 0.08823 0.09489 0.11178 0.11597 Eigenvalues --- 0.11868 0.12748 0.13863 0.14560 0.15328 Eigenvalues --- 0.15704 0.16073 0.16878 0.19277 0.20562 Eigenvalues --- 0.22098 0.23445 0.25243 0.28535 0.28602 Eigenvalues --- 0.31772 0.31896 0.32109 0.32194 0.33213 Eigenvalues --- 0.33674 0.33737 0.33752 0.34152 0.34237 Eigenvalues --- 0.36813 0.37232 0.37475 0.39312 0.39417 Eigenvalues --- 0.40795 0.43939 0.45677 0.47626 0.50593 Eigenvalues --- 0.549091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.38572889D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46642 -0.39257 -0.11712 0.00385 0.03942 Iteration 1 RMS(Cart)= 0.00075380 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64394 -0.00006 -0.00013 -0.00007 -0.00021 2.64373 R2 2.63208 -0.00003 0.00008 0.00000 0.00008 2.63216 R3 2.05338 -0.00001 0.00007 -0.00005 0.00001 2.05340 R4 2.05361 0.00001 -0.00013 0.00007 -0.00005 2.05356 R5 2.84886 0.00015 0.00023 0.00007 0.00029 2.84915 R6 4.15740 -0.01408 0.00000 0.00000 0.00000 4.15740 R7 2.66097 -0.00001 -0.00012 -0.00002 -0.00014 2.66083 R8 2.06060 0.00001 -0.00007 0.00005 -0.00002 2.06059 R9 2.85952 0.00020 0.00016 0.00007 0.00023 2.85975 R10 3.86776 -0.01446 0.00000 0.00000 0.00000 3.86776 R11 2.05038 -0.00001 0.00005 -0.00006 -0.00001 2.05038 R12 2.09859 0.00005 0.00023 0.00011 0.00034 2.09893 R13 2.08921 -0.00050 -0.00038 0.00002 -0.00037 2.08884 R14 2.91585 0.00000 0.00005 0.00009 0.00014 2.91599 R15 4.52073 -0.00073 -0.00094 0.00035 -0.00059 4.52014 R16 2.09959 0.00006 0.00021 0.00011 0.00033 2.09991 R17 2.09044 -0.00049 -0.00039 0.00003 -0.00036 2.09008 R18 4.47360 -0.00063 0.00026 0.00206 0.00232 4.47592 R19 2.07478 0.00001 -0.00001 0.00002 0.00001 2.07479 R20 2.07321 0.00001 -0.00004 0.00002 -0.00002 2.07319 R21 2.73903 -0.00006 0.00002 -0.00011 -0.00009 2.73895 R22 2.75022 -0.00003 0.00006 0.00001 0.00007 2.75029 R23 2.67571 0.00011 -0.00010 -0.00018 -0.00027 2.67543 R24 2.02497 0.00006 0.00000 -0.00003 -0.00003 2.02494 R25 2.65278 0.00003 0.00022 -0.00011 0.00011 2.65290 R26 2.03612 0.00012 -0.00002 -0.00004 -0.00006 2.03606 R27 2.67995 0.00003 0.00022 -0.00015 0.00007 2.68002 A1 2.06211 0.00000 0.00003 0.00000 0.00003 2.06214 A2 2.10156 -0.00002 -0.00013 -0.00003 -0.00016 2.10140 A3 2.10788 0.00002 0.00011 -0.00003 0.00008 2.10795 A4 2.09702 -0.00002 0.00007 0.00003 0.00010 2.09712 A5 2.09154 0.00005 -0.00001 0.00004 0.00002 2.09157 A6 2.02364 -0.00002 0.00006 -0.00011 -0.00004 2.02360 A7 2.07981 -0.00001 0.00003 0.00011 0.00014 2.07994 A8 2.06835 0.00001 -0.00006 -0.00008 -0.00014 2.06821 A9 2.01397 0.00000 0.00017 -0.00007 0.00010 2.01407 A10 2.05483 0.00002 0.00000 -0.00002 -0.00002 2.05482 A11 2.11389 0.00001 0.00010 -0.00001 0.00008 2.11397 A12 2.10112 -0.00003 -0.00009 0.00001 -0.00009 2.10103 A13 1.88321 0.00043 -0.00019 -0.00027 -0.00045 1.88276 A14 1.93715 -0.00059 -0.00014 0.00031 0.00017 1.93732 A15 1.96531 -0.00003 -0.00005 -0.00005 -0.00010 1.96521 A16 1.83950 0.00012 0.00022 0.00016 0.00038 1.83989 A17 1.90699 -0.00030 -0.00027 -0.00009 -0.00036 1.90663 A18 1.92664 0.00038 0.00043 -0.00007 0.00036 1.92700 A19 1.69066 -0.00266 -0.00008 -0.00050 -0.00058 1.69008 A20 1.96796 -0.00003 -0.00002 -0.00005 -0.00007 1.96789 A21 1.88479 0.00040 -0.00030 -0.00024 -0.00054 1.88424 A22 1.93485 -0.00055 0.00010 0.00039 0.00049 1.93534 A23 1.90639 -0.00030 -0.00019 -0.00012 -0.00031 1.90609 A24 1.92687 0.00034 0.00020 -0.00005 0.00015 1.92702 A25 1.83770 0.00014 0.00019 0.00007 0.00026 1.83796 A26 1.70879 -0.00261 -0.00005 -0.00031 -0.00037 1.70842 A27 2.03144 -0.00002 0.00007 -0.00017 -0.00010 2.03134 A28 1.90352 0.00003 0.00006 0.00001 0.00006 1.90358 A29 1.89385 0.00003 -0.00011 0.00010 -0.00001 1.89384 A30 1.88540 -0.00001 0.00009 -0.00013 -0.00004 1.88536 A31 1.88387 -0.00001 -0.00004 0.00006 0.00002 1.88389 A32 1.85835 -0.00002 -0.00008 0.00016 0.00008 1.85844 A33 2.29141 0.00013 0.00053 0.00016 0.00069 2.29210 A34 1.90879 -0.00007 -0.00002 -0.00002 -0.00004 1.90875 A35 1.95715 -0.00014 -0.00034 -0.00021 -0.00054 1.95661 A36 2.24644 -0.00005 0.00018 0.00002 0.00021 2.24665 A37 1.89004 -0.00003 -0.00003 0.00020 0.00017 1.89021 A38 1.93051 -0.00008 0.00002 0.00005 0.00007 1.93058 A39 1.77072 -0.00063 -0.00028 -0.00075 -0.00104 1.76968 A40 1.71042 -0.00057 0.00054 0.00043 0.00096 1.71138 A41 1.87341 0.00004 0.00000 -0.00010 -0.00010 1.87331 A42 1.87308 0.00006 0.00001 -0.00001 -0.00001 1.87307 D1 -2.93160 -0.00001 0.00038 0.00005 0.00043 -2.93117 D2 0.62168 0.00000 0.00002 0.00019 0.00021 0.62189 D3 0.04796 -0.00001 0.00044 -0.00039 0.00006 0.04801 D4 -2.68195 0.00000 0.00008 -0.00025 -0.00016 -2.68211 D5 0.02438 -0.00001 -0.00005 -0.00025 -0.00029 0.02409 D6 2.99178 0.00000 -0.00004 -0.00041 -0.00045 2.99133 D7 -2.95456 0.00000 -0.00009 0.00019 0.00010 -2.95446 D8 0.01283 0.00000 -0.00008 0.00003 -0.00005 0.01278 D9 -0.57986 0.00003 0.00021 0.00026 0.00047 -0.57939 D10 1.52810 -0.00008 -0.00024 -0.00009 -0.00033 1.52777 D11 -2.75031 0.00003 -0.00012 0.00006 -0.00006 -2.75037 D12 2.95673 0.00004 -0.00013 0.00036 0.00022 2.95696 D13 -1.21850 -0.00007 -0.00058 0.00001 -0.00057 -1.21907 D14 0.78628 0.00003 -0.00047 0.00017 -0.00030 0.78597 D15 2.99706 0.00003 -0.00049 0.00003 -0.00046 2.99660 D16 0.02833 0.00002 -0.00052 0.00019 -0.00032 0.02801 D17 -0.67630 0.00001 -0.00015 -0.00008 -0.00023 -0.67653 D18 2.63816 0.00000 -0.00018 0.00009 -0.00009 2.63807 D19 -1.45151 0.00010 0.00084 0.00080 0.00164 -1.44987 D20 2.82441 0.00002 0.00076 0.00060 0.00136 2.82577 D21 0.65448 0.00000 0.00034 0.00048 0.00083 0.65530 D22 1.17785 0.00008 0.00113 0.00075 0.00188 1.17973 D23 -0.82942 0.00000 0.00105 0.00055 0.00159 -0.82783 D24 -2.99935 -0.00002 0.00063 0.00043 0.00106 -2.99829 D25 -0.53529 0.00105 -0.00060 -0.00047 -0.00107 -0.53636 D26 -2.56962 0.00077 -0.00043 -0.00040 -0.00083 -2.57045 D27 1.65643 0.00086 -0.00046 -0.00035 -0.00081 1.65562 D28 -0.04239 -0.00003 -0.00035 -0.00054 -0.00089 -0.04328 D29 -2.13796 -0.00032 0.00017 -0.00012 0.00005 -2.13791 D30 2.13244 -0.00052 -0.00007 -0.00011 -0.00018 2.13226 D31 2.04990 0.00028 -0.00081 -0.00096 -0.00177 2.04812 D32 -0.04567 -0.00001 -0.00029 -0.00054 -0.00083 -0.04650 D33 -2.05846 -0.00020 -0.00053 -0.00053 -0.00106 -2.05952 D34 -2.21810 0.00047 -0.00045 -0.00086 -0.00131 -2.21942 D35 1.96951 0.00018 0.00007 -0.00044 -0.00037 1.96914 D36 -0.04327 -0.00001 -0.00017 -0.00043 -0.00060 -0.04388 D37 -0.36894 0.00068 0.00057 0.00065 0.00122 -0.36772 D38 0.58580 -0.00104 -0.00024 -0.00046 -0.00070 0.58509 D39 -1.60785 -0.00085 -0.00045 -0.00064 -0.00108 -1.60894 D40 2.61981 -0.00076 -0.00044 -0.00052 -0.00095 2.61886 D41 0.41780 -0.00070 0.00077 0.00080 0.00157 0.41937 D42 1.84546 0.00000 -0.00071 0.00119 0.00048 1.84594 D43 -2.21459 -0.00002 -0.00052 0.00089 0.00037 -2.21422 D44 -0.19487 -0.00004 -0.00057 0.00098 0.00041 -0.19446 D45 -1.87343 0.00000 0.00038 -0.00122 -0.00084 -1.87427 D46 2.19408 0.00001 0.00040 -0.00112 -0.00072 2.19336 D47 0.17334 0.00004 0.00035 -0.00108 -0.00073 0.17261 D48 0.12883 0.00001 -0.00039 -0.00085 -0.00123 0.12760 D49 2.53278 -0.00024 -0.00015 -0.00041 -0.00056 2.53222 D50 -2.43966 0.00023 -0.00059 -0.00062 -0.00122 -2.44088 D51 -0.03571 -0.00002 -0.00036 -0.00019 -0.00055 -0.03625 D52 1.21631 0.00062 -0.00068 -0.00023 -0.00091 1.21539 D53 -2.51037 0.00042 -0.00038 -0.00041 -0.00079 -2.51117 D54 -0.08723 -0.00001 -0.00001 0.00080 0.00080 -0.08644 D55 -2.77338 0.00007 -0.00046 0.00086 0.00040 -2.77297 D56 -1.35444 -0.00062 -0.00011 -0.00050 -0.00061 -1.35504 D57 2.53796 -0.00039 -0.00034 -0.00099 -0.00132 2.53664 D58 0.14449 0.00004 0.00058 -0.00051 0.00007 0.14456 D59 2.69088 -0.00015 0.00085 -0.00019 0.00067 2.69155 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003556 0.001800 NO RMS Displacement 0.000754 0.001200 YES Predicted change in Energy=-3.787281D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.161484 0.804320 0.161483 2 6 0 -1.894326 0.783230 -0.431030 3 6 0 -3.249032 3.128419 -0.420679 4 6 0 -3.856690 2.011100 0.183439 5 1 0 -3.647294 -0.122623 0.453867 6 1 0 -1.406693 -0.164407 -0.643412 7 1 0 -3.824372 4.047095 -0.539098 8 1 0 -4.892579 2.055799 0.503108 9 6 0 -1.755916 3.314012 -0.258549 10 1 0 -1.578215 3.809845 0.719323 11 1 0 -1.358651 4.011721 -1.018301 12 6 0 -0.984506 1.978210 -0.299024 13 1 0 -0.402400 1.863523 0.640563 14 1 0 -0.231611 1.991981 -1.109114 15 6 0 -4.807364 0.858141 -2.720039 16 6 0 -2.557372 1.282089 -2.468555 17 6 0 -3.239426 2.519185 -2.374612 18 1 0 -5.320760 0.519628 -1.810486 19 1 0 -1.572242 1.041701 -2.814908 20 1 0 -2.934721 3.486212 -2.739139 21 1 0 -5.301852 0.630333 -3.672498 22 8 0 -4.612502 2.292551 -2.647744 23 8 0 -3.479944 0.262147 -2.750310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399002 0.000000 3 C 2.397502 2.708366 0.000000 4 C 1.392879 2.395018 1.408052 0.000000 5 H 1.086611 2.162523 3.390091 2.160961 0.000000 6 H 2.159995 1.086696 3.779752 3.379201 2.495207 7 H 3.383167 3.793358 1.090415 2.160643 4.289975 8 H 2.163238 3.388446 2.169134 1.085012 2.509718 9 C 2.906992 2.540426 1.513316 2.511212 3.986892 10 H 3.442544 3.253250 2.134379 2.951966 4.451501 11 H 3.863874 3.324905 2.170464 3.418605 4.949542 12 C 2.515814 1.507705 2.542805 2.912610 3.474303 13 H 2.993990 2.131006 3.290823 3.487530 3.809064 14 H 3.407215 2.164601 3.297009 3.848670 4.310609 15 C 3.318884 3.705532 3.587425 3.265468 3.518713 16 C 2.740496 2.200000 2.842732 3.041834 3.420774 17 C 3.062452 2.932634 2.046732 2.680072 3.891760 18 H 2.938058 3.703084 3.609628 2.888551 2.887952 19 H 3.382447 2.419385 3.591427 3.892111 4.043066 20 H 3.956966 3.703499 2.366868 3.401095 4.871010 21 H 4.394412 4.705500 4.585720 4.343185 4.509034 22 O 3.494574 3.818423 2.741815 2.943818 4.047800 23 O 2.978910 2.857406 3.700813 3.436227 3.231532 6 7 8 9 10 6 H 0.000000 7 H 4.857242 0.000000 8 H 4.288965 2.488477 0.000000 9 C 3.517026 2.212381 3.464372 0.000000 10 H 4.204895 2.585562 3.756119 1.110704 0.000000 11 H 4.193196 2.512104 4.316128 1.105369 1.763037 12 C 2.210803 3.521755 3.990297 1.543075 2.178167 13 H 2.601864 4.227231 4.496396 2.178148 2.275284 14 H 2.499541 4.178079 4.932338 2.189688 2.908806 15 C 4.113702 3.986502 3.439524 4.626183 5.564995 16 C 2.597606 3.601853 3.857797 3.107277 4.184599 17 C 3.682068 2.458817 3.350957 2.703752 3.741371 18 H 4.141242 4.037155 2.809961 4.788027 5.588569 19 H 2.489478 4.391331 4.802319 3.425216 4.489259 20 H 4.478165 2.438493 4.048636 2.751828 3.729049 21 H 4.997923 4.865737 4.431156 5.606322 6.577451 22 O 4.509013 2.854113 3.172123 3.861570 4.779772 23 O 2.986525 4.397035 3.974601 4.300584 5.314234 11 12 13 14 15 11 H 0.000000 12 C 2.189181 0.000000 13 H 2.877673 1.111227 0.000000 14 H 2.314696 1.106023 1.762679 0.000000 15 C 4.973389 4.661556 5.630999 4.981786 0.000000 16 C 3.315277 2.768638 3.827347 2.785892 2.303353 17 C 2.757636 3.112134 4.191645 3.305508 2.310154 18 H 5.340466 4.818202 5.657204 5.344080 1.097932 19 H 3.477706 2.748118 3.739546 2.368556 3.241714 20 H 2.391953 3.468655 4.524175 3.492351 3.227059 21 H 5.833299 5.642391 6.642882 5.842292 1.097084 22 O 4.024696 4.333319 5.359291 4.652949 1.449389 23 O 4.643172 3.896265 4.851154 4.029580 1.455393 16 17 18 19 20 16 C 0.000000 17 C 1.415779 0.000000 18 H 2.941209 2.940819 0.000000 19 H 1.071555 2.270754 3.915714 0.000000 20 H 2.252502 1.077436 3.918699 2.799593 0.000000 21 H 3.066991 3.083159 1.865396 3.848984 3.824985 22 O 2.297107 1.418204 2.084679 3.291770 2.061099 23 O 1.403854 2.300699 2.082827 2.061845 3.269861 21 22 23 21 H 0.000000 22 O 2.070819 0.000000 23 O 2.074932 2.327176 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 -0.650429 0.770661 1.429347 2 6 0 -1.060556 1.365143 0.231184 3 6 0 -0.908077 -1.337562 0.317130 4 6 0 -0.584712 -0.619576 1.484409 5 1 0 -0.249598 1.378621 2.235847 6 1 0 -0.939078 2.434798 0.082904 7 1 0 -0.734444 -2.413717 0.289830 8 1 0 -0.143926 -1.126861 2.336243 9 6 0 -2.051730 -0.842640 -0.541495 10 1 0 -2.997559 -1.227009 -0.104081 11 1 0 -2.000543 -1.275436 -1.557323 12 6 0 -2.114505 0.697391 -0.615263 13 1 0 -3.109150 1.040342 -0.257644 14 1 0 -2.049299 1.036189 -1.666097 15 6 0 2.401039 0.047614 0.342732 16 6 0 0.628142 0.664096 -0.992267 17 6 0 0.626095 -0.748868 -0.903062 18 1 0 2.211022 0.104149 1.422617 19 1 0 0.299368 1.324538 -1.769411 20 1 0 0.380972 -1.471856 -1.663371 21 1 0 3.453191 0.050555 0.031990 22 8 0 1.780930 -1.151423 -0.185004 23 8 0 1.740000 1.172439 -0.302221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9510475 1.0755658 0.9912359 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7291667854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo opt PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000115 0.000016 -0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.661038501153E-02 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9998 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 -0.000010895 -0.000012287 -0.000000146 2 6 -0.004490260 0.003427014 -0.013789511 3 6 0.000093849 -0.004586518 -0.014652220 4 6 -0.000007161 0.000002078 0.000016863 5 1 0.000002434 0.000005887 -0.000006675 6 1 0.000023179 -0.000022203 0.000017295 7 1 0.000006128 0.000016819 0.000004248 8 1 0.000007496 0.000000509 -0.000010295 9 6 -0.000019100 0.000084302 0.000054155 10 1 -0.000027440 -0.000031005 -0.000000904 11 1 0.000006250 -0.000013741 -0.000043224 12 6 0.000056169 -0.000070627 0.000031570 13 1 -0.000014474 -0.000000068 -0.000004324 14 1 -0.000031162 0.000025580 -0.000023284 15 6 0.000046978 0.000002780 0.000013289 16 6 0.004484490 -0.003317645 0.013836478 17 6 -0.000117119 0.004523923 0.014626234 18 1 -0.000012791 -0.000006490 -0.000006754 19 1 0.000010815 -0.000034215 -0.000065085 20 1 0.000035045 0.000025143 0.000022262 21 1 -0.000024520 -0.000013905 -0.000009406 22 8 0.000009620 -0.000000043 -0.000014057 23 8 -0.000027530 -0.000005287 0.000003491 ------------------------------------------------------------------- Cartesian Forces: Max 0.014652220 RMS 0.003641155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014401898 RMS 0.001832197 Search for a local minimum. Step number 17 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 9 10 11 12 13 14 15 16 17 DE= -4.59D-07 DEPred=-3.79D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 7.30D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00394 0.00574 0.00581 0.01468 0.02097 Eigenvalues --- 0.02170 0.02188 0.02339 0.02367 0.02491 Eigenvalues --- 0.02599 0.03469 0.03786 0.04172 0.05015 Eigenvalues --- 0.05554 0.06252 0.06699 0.07296 0.07637 Eigenvalues --- 0.08089 0.08859 0.09322 0.11187 0.11584 Eigenvalues --- 0.11905 0.12628 0.13888 0.14659 0.15315 Eigenvalues --- 0.15703 0.16040 0.16993 0.19247 0.20565 Eigenvalues --- 0.22042 0.23496 0.25221 0.28670 0.28751 Eigenvalues --- 0.31771 0.31970 0.32087 0.33293 0.33625 Eigenvalues --- 0.33703 0.33739 0.33927 0.34196 0.34588 Eigenvalues --- 0.36929 0.37230 0.37860 0.39000 0.39828 Eigenvalues --- 0.41460 0.44525 0.45758 0.48358 0.51503 Eigenvalues --- 0.555761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.36342878D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17975 -0.07962 -0.17256 0.04304 0.02939 Iteration 1 RMS(Cart)= 0.00038930 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64373 -0.00001 0.00001 -0.00005 -0.00004 2.64369 R2 2.63216 -0.00002 -0.00001 0.00004 0.00004 2.63220 R3 2.05340 -0.00001 0.00001 -0.00002 -0.00001 2.05339 R4 2.05356 0.00003 -0.00001 0.00006 0.00005 2.05361 R5 2.84915 0.00005 0.00009 -0.00005 0.00004 2.84919 R6 4.15740 -0.01404 0.00000 0.00000 0.00000 4.15740 R7 2.66083 0.00000 0.00003 -0.00007 -0.00004 2.66079 R8 2.06059 0.00001 0.00000 0.00002 0.00002 2.06060 R9 2.85975 0.00011 0.00008 -0.00005 0.00003 2.85979 R10 3.86776 -0.01440 0.00000 0.00000 0.00000 3.86776 R11 2.05038 -0.00001 0.00000 -0.00003 -0.00002 2.05035 R12 2.09893 -0.00002 0.00011 -0.00005 0.00006 2.09899 R13 2.08884 -0.00044 -0.00015 0.00007 -0.00008 2.08876 R14 2.91599 -0.00004 0.00010 0.00002 0.00012 2.91611 R15 4.52014 -0.00070 0.00035 -0.00053 -0.00018 4.51996 R16 2.09991 -0.00001 0.00011 -0.00003 0.00008 2.09999 R17 2.09008 -0.00045 -0.00014 0.00005 -0.00009 2.08999 R18 4.47592 -0.00063 0.00076 0.00048 0.00124 4.47716 R19 2.07479 0.00000 0.00001 -0.00001 0.00000 2.07480 R20 2.07319 0.00002 0.00001 0.00005 0.00006 2.07325 R21 2.73895 -0.00004 -0.00002 0.00001 -0.00001 2.73894 R22 2.75029 -0.00006 0.00000 -0.00007 -0.00006 2.75023 R23 2.67543 0.00014 -0.00001 -0.00007 -0.00008 2.67535 R24 2.02494 0.00009 0.00002 0.00003 0.00005 2.02499 R25 2.65290 0.00004 0.00007 0.00005 0.00012 2.65302 R26 2.03606 0.00013 0.00002 0.00003 0.00005 2.03611 R27 2.68002 0.00002 0.00006 -0.00002 0.00003 2.68005 A1 2.06214 -0.00001 0.00001 -0.00001 0.00000 2.06214 A2 2.10140 0.00000 -0.00010 0.00005 -0.00006 2.10134 A3 2.10795 0.00001 0.00010 -0.00005 0.00005 2.10800 A4 2.09712 -0.00002 -0.00001 -0.00001 -0.00001 2.09711 A5 2.09157 0.00004 0.00002 0.00007 0.00009 2.09165 A6 2.02360 -0.00002 -0.00001 -0.00010 -0.00011 2.02348 A7 2.07994 -0.00001 0.00001 0.00004 0.00005 2.07999 A8 2.06821 0.00002 -0.00003 0.00000 -0.00003 2.06818 A9 2.01407 -0.00001 0.00002 -0.00010 -0.00008 2.01399 A10 2.05482 0.00000 0.00000 -0.00003 -0.00003 2.05478 A11 2.11397 0.00000 0.00009 -0.00004 0.00006 2.11403 A12 2.10103 -0.00001 -0.00009 0.00004 -0.00005 2.10098 A13 1.88276 0.00044 -0.00014 -0.00006 -0.00021 1.88255 A14 1.93732 -0.00060 0.00002 0.00006 0.00008 1.93739 A15 1.96521 -0.00002 -0.00003 -0.00003 -0.00005 1.96516 A16 1.83989 0.00012 0.00021 0.00014 0.00035 1.84023 A17 1.90663 -0.00029 -0.00010 0.00001 -0.00009 1.90655 A18 1.92700 0.00037 0.00005 -0.00011 -0.00006 1.92694 A19 1.69008 -0.00264 -0.00010 -0.00014 -0.00024 1.68984 A20 1.96789 0.00000 -0.00003 -0.00002 -0.00005 1.96784 A21 1.88424 0.00042 -0.00017 0.00000 -0.00017 1.88407 A22 1.93534 -0.00059 0.00013 0.00007 0.00020 1.93554 A23 1.90609 -0.00030 -0.00009 0.00000 -0.00009 1.90599 A24 1.92702 0.00035 -0.00001 -0.00010 -0.00012 1.92690 A25 1.83796 0.00014 0.00018 0.00006 0.00025 1.83821 A26 1.70842 -0.00262 -0.00008 0.00000 -0.00008 1.70835 A27 2.03134 -0.00002 -0.00011 -0.00009 -0.00020 2.03114 A28 1.90358 0.00003 0.00005 0.00001 0.00006 1.90364 A29 1.89384 0.00003 0.00002 0.00000 0.00002 1.89386 A30 1.88536 0.00000 0.00003 0.00005 0.00008 1.88544 A31 1.88389 -0.00001 0.00000 0.00008 0.00008 1.88397 A32 1.85844 -0.00003 0.00002 -0.00005 -0.00003 1.85841 A33 2.29210 0.00008 0.00019 0.00004 0.00023 2.29234 A34 1.90875 -0.00006 0.00000 -0.00003 -0.00003 1.90872 A35 1.95661 -0.00011 -0.00018 -0.00008 -0.00025 1.95635 A36 2.24665 -0.00004 0.00004 0.00003 0.00008 2.24672 A37 1.89021 -0.00005 -0.00001 0.00000 -0.00001 1.89020 A38 1.93058 -0.00005 -0.00005 0.00010 0.00005 1.93064 A39 1.76968 -0.00058 -0.00030 -0.00024 -0.00054 1.76914 A40 1.71138 -0.00057 0.00003 0.00049 0.00053 1.71191 A41 1.87331 0.00007 0.00000 -0.00003 -0.00003 1.87328 A42 1.87307 0.00007 0.00000 0.00000 0.00000 1.87307 D1 -2.93117 -0.00002 0.00004 -0.00020 -0.00016 -2.93133 D2 0.62189 -0.00002 0.00004 -0.00006 -0.00002 0.62187 D3 0.04801 -0.00001 0.00005 -0.00030 -0.00026 0.04776 D4 -2.68211 -0.00001 0.00005 -0.00017 -0.00012 -2.68223 D5 0.02409 0.00000 -0.00004 -0.00002 -0.00005 0.02403 D6 2.99133 0.00001 -0.00006 -0.00015 -0.00021 2.99112 D7 -2.95446 -0.00001 -0.00002 0.00008 0.00005 -2.95441 D8 0.01278 0.00000 -0.00004 -0.00006 -0.00010 0.01268 D9 -0.57939 0.00003 0.00008 0.00023 0.00031 -0.57908 D10 1.52777 -0.00006 -0.00017 0.00022 0.00005 1.52782 D11 -2.75037 0.00003 0.00003 0.00033 0.00035 -2.75002 D12 2.95696 0.00003 0.00008 0.00034 0.00043 2.95738 D13 -1.21907 -0.00006 -0.00016 0.00033 0.00016 -1.21891 D14 0.78597 0.00003 0.00003 0.00044 0.00047 0.78644 D15 2.99660 0.00003 -0.00008 0.00008 0.00001 2.99661 D16 0.02801 0.00002 -0.00007 0.00023 0.00015 0.02816 D17 -0.67653 0.00002 -0.00007 -0.00007 -0.00014 -0.67667 D18 2.63807 0.00001 -0.00007 0.00007 0.00001 2.63807 D19 -1.44987 0.00008 0.00040 0.00029 0.00069 -1.44918 D20 2.82577 0.00000 0.00023 0.00012 0.00035 2.82612 D21 0.65530 -0.00001 0.00016 0.00025 0.00041 0.65571 D22 1.17973 0.00007 0.00041 0.00018 0.00059 1.18032 D23 -0.82783 -0.00001 0.00023 0.00002 0.00025 -0.82758 D24 -2.99829 -0.00002 0.00017 0.00014 0.00031 -2.99798 D25 -0.53636 0.00106 -0.00013 -0.00009 -0.00022 -0.53658 D26 -2.57045 0.00077 -0.00009 -0.00012 -0.00021 -2.57066 D27 1.65562 0.00087 -0.00011 -0.00016 -0.00027 1.65535 D28 -0.04328 -0.00002 -0.00016 -0.00030 -0.00046 -0.04375 D29 -2.13791 -0.00034 0.00013 -0.00028 -0.00015 -2.13807 D30 2.13226 -0.00054 -0.00003 -0.00030 -0.00033 2.13192 D31 2.04812 0.00032 -0.00043 -0.00039 -0.00082 2.04731 D32 -0.04650 0.00000 -0.00014 -0.00037 -0.00051 -0.04701 D33 -2.05952 -0.00020 -0.00030 -0.00039 -0.00068 -2.06021 D34 -2.21942 0.00050 -0.00021 -0.00027 -0.00048 -2.21990 D35 1.96914 0.00017 0.00008 -0.00025 -0.00017 1.96897 D36 -0.04388 -0.00002 -0.00008 -0.00027 -0.00035 -0.04423 D37 -0.36772 0.00071 0.00017 0.00017 0.00034 -0.36738 D38 0.58509 -0.00102 -0.00018 -0.00038 -0.00056 0.58453 D39 -1.60894 -0.00084 -0.00021 -0.00034 -0.00055 -1.60949 D40 2.61886 -0.00075 -0.00021 -0.00031 -0.00052 2.61834 D41 0.41937 -0.00069 0.00031 0.00056 0.00087 0.42024 D42 1.84594 -0.00001 0.00006 -0.00054 -0.00048 1.84547 D43 -2.21422 -0.00002 -0.00003 -0.00060 -0.00063 -2.21485 D44 -0.19446 -0.00005 0.00000 -0.00052 -0.00052 -0.19497 D45 -1.87427 0.00001 -0.00022 0.00039 0.00017 -1.87409 D46 2.19336 0.00001 -0.00010 0.00045 0.00035 2.19372 D47 0.17261 0.00004 -0.00015 0.00038 0.00024 0.17285 D48 0.12760 0.00001 -0.00024 -0.00063 -0.00087 0.12672 D49 2.53222 -0.00023 -0.00029 -0.00039 -0.00068 2.53154 D50 -2.44088 0.00023 -0.00020 -0.00046 -0.00066 -2.44153 D51 -0.03625 -0.00001 -0.00024 -0.00022 -0.00047 -0.03672 D52 1.21539 0.00061 -0.00004 -0.00030 -0.00035 1.21505 D53 -2.51117 0.00040 -0.00004 -0.00046 -0.00051 -2.51167 D54 -0.08644 -0.00002 0.00024 -0.00011 0.00013 -0.08630 D55 -2.77297 0.00009 0.00016 -0.00001 0.00015 -2.77283 D56 -1.35504 -0.00061 -0.00013 0.00007 -0.00006 -1.35510 D57 2.53664 -0.00036 -0.00010 -0.00014 -0.00024 2.53640 D58 0.14456 0.00004 0.00015 0.00046 0.00061 0.14517 D59 2.69155 -0.00015 0.00015 0.00063 0.00078 2.69233 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001533 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-1.045648D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.399 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3929 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0867 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5077 -DE/DX = 0.0001 ! ! R6 R(2,16) 2.2 -DE/DX = -0.014 ! ! R7 R(3,4) 1.4081 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0904 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5133 -DE/DX = 0.0001 ! ! R10 R(3,17) 2.0467 -DE/DX = -0.0144 ! ! R11 R(4,8) 1.085 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1107 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1054 -DE/DX = -0.0004 ! ! R14 R(9,12) 1.5431 -DE/DX = 0.0 ! ! R15 R(11,20) 2.392 -DE/DX = -0.0007 ! ! R16 R(12,13) 1.1112 -DE/DX = 0.0 ! ! R17 R(12,14) 1.106 -DE/DX = -0.0004 ! ! R18 R(14,19) 2.3686 -DE/DX = -0.0006 ! ! R19 R(15,18) 1.0979 -DE/DX = 0.0 ! ! R20 R(15,21) 1.0971 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4494 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4554 -DE/DX = -0.0001 ! ! R23 R(16,17) 1.4158 -DE/DX = 0.0001 ! ! R24 R(16,19) 1.0716 -DE/DX = 0.0001 ! ! R25 R(16,23) 1.4039 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0774 -DE/DX = 0.0001 ! ! R27 R(17,22) 1.4182 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1521 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.4014 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.7768 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.1563 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.8379 -DE/DX = 0.0 ! ! A6 A(6,2,12) 115.9436 -DE/DX = 0.0 ! ! A7 A(4,3,7) 119.1719 -DE/DX = 0.0 ! ! A8 A(4,3,9) 118.4995 -DE/DX = 0.0 ! ! A9 A(7,3,9) 115.3979 -DE/DX = 0.0 ! ! A10 A(1,4,3) 117.7323 -DE/DX = 0.0 ! ! A11 A(1,4,8) 121.1215 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.3803 -DE/DX = 0.0 ! ! A13 A(3,9,10) 107.874 -DE/DX = 0.0004 ! ! A14 A(3,9,11) 111.0002 -DE/DX = -0.0006 ! ! A15 A(3,9,12) 112.5983 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.4177 -DE/DX = 0.0001 ! ! A17 A(10,9,12) 109.2421 -DE/DX = -0.0003 ! ! A18 A(11,9,12) 110.4089 -DE/DX = 0.0004 ! ! A19 A(9,11,20) 96.8345 -DE/DX = -0.0026 ! ! A20 A(2,12,9) 112.7519 -DE/DX = 0.0 ! ! A21 A(2,12,13) 107.9592 -DE/DX = 0.0004 ! ! A22 A(2,12,14) 110.8867 -DE/DX = -0.0006 ! ! A23 A(9,12,13) 109.2107 -DE/DX = -0.0003 ! ! A24 A(9,12,14) 110.4102 -DE/DX = 0.0003 ! ! A25 A(13,12,14) 105.3074 -DE/DX = 0.0001 ! ! A26 A(12,14,19) 97.8855 -DE/DX = -0.0026 ! ! A27 A(18,15,21) 116.3869 -DE/DX = 0.0 ! ! A28 A(18,15,22) 109.0672 -DE/DX = 0.0 ! ! A29 A(18,15,23) 108.5092 -DE/DX = 0.0 ! ! A30 A(21,15,22) 108.0234 -DE/DX = 0.0 ! ! A31 A(21,15,23) 107.9391 -DE/DX = 0.0 ! ! A32 A(22,15,23) 106.4806 -DE/DX = 0.0 ! ! A33 A(17,16,19) 131.3279 -DE/DX = 0.0001 ! ! A34 A(17,16,23) 109.3635 -DE/DX = -0.0001 ! ! A35 A(19,16,23) 112.1053 -DE/DX = -0.0001 ! ! A36 A(16,17,20) 128.7233 -DE/DX = 0.0 ! ! A37 A(16,17,22) 108.3009 -DE/DX = -0.0001 ! ! A38 A(20,17,22) 110.6143 -DE/DX = -0.0001 ! ! A39 A(14,19,16) 101.3952 -DE/DX = -0.0006 ! ! A40 A(11,20,17) 98.0551 -DE/DX = -0.0006 ! ! A41 A(15,22,17) 107.3329 -DE/DX = 0.0001 ! ! A42 A(15,23,16) 107.319 -DE/DX = 0.0001 ! ! D1 D(4,1,2,6) -167.9439 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 35.6315 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 2.751 -DE/DX = 0.0 ! ! D4 D(5,1,2,12) -153.6737 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 1.3801 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 171.3905 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -169.2782 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.7321 -DE/DX = 0.0 ! ! D9 D(1,2,12,9) -33.1967 -DE/DX = 0.0 ! ! D10 D(1,2,12,13) 87.5348 -DE/DX = -0.0001 ! ! D11 D(1,2,12,14) -157.5847 -DE/DX = 0.0 ! ! D12 D(6,2,12,9) 169.4211 -DE/DX = 0.0 ! ! D13 D(6,2,12,13) -69.8474 -DE/DX = -0.0001 ! ! D14 D(6,2,12,14) 45.033 -DE/DX = 0.0 ! ! D15 D(7,3,4,1) 171.6926 -DE/DX = 0.0 ! ! D16 D(7,3,4,8) 1.6049 -DE/DX = 0.0 ! ! D17 D(9,3,4,1) -38.7623 -DE/DX = 0.0 ! ! D18 D(9,3,4,8) 151.15 -DE/DX = 0.0 ! ! D19 D(4,3,9,10) -83.0712 -DE/DX = 0.0001 ! ! D20 D(4,3,9,11) 161.9044 -DE/DX = 0.0 ! ! D21 D(4,3,9,12) 37.546 -DE/DX = 0.0 ! ! D22 D(7,3,9,10) 67.5935 -DE/DX = 0.0001 ! ! D23 D(7,3,9,11) -47.4309 -DE/DX = 0.0 ! ! D24 D(7,3,9,12) -171.7893 -DE/DX = 0.0 ! ! D25 D(3,9,11,20) -30.7314 -DE/DX = 0.0011 ! ! D26 D(10,9,11,20) -147.2761 -DE/DX = 0.0008 ! ! D27 D(12,9,11,20) 94.8601 -DE/DX = 0.0009 ! ! D28 D(3,9,12,2) -2.4798 -DE/DX = 0.0 ! ! D29 D(3,9,12,13) -122.4933 -DE/DX = -0.0003 ! ! D30 D(3,9,12,14) 122.1693 -DE/DX = -0.0005 ! ! D31 D(10,9,12,2) 117.3489 -DE/DX = 0.0003 ! ! D32 D(10,9,12,13) -2.6645 -DE/DX = 0.0 ! ! D33 D(10,9,12,14) -118.0019 -DE/DX = -0.0002 ! ! D34 D(11,9,12,2) -127.1632 -DE/DX = 0.0005 ! ! D35 D(11,9,12,13) 112.8234 -DE/DX = 0.0002 ! ! D36 D(11,9,12,14) -2.514 -DE/DX = 0.0 ! ! D37 D(9,11,20,17) -21.0689 -DE/DX = 0.0007 ! ! D38 D(2,12,14,19) 33.5233 -DE/DX = -0.001 ! ! D39 D(9,12,14,19) -92.1854 -DE/DX = -0.0008 ! ! D40 D(13,12,14,19) 150.0498 -DE/DX = -0.0007 ! ! D41 D(12,14,19,16) 24.0281 -DE/DX = -0.0007 ! ! D42 D(18,15,22,17) 105.7648 -DE/DX = 0.0 ! ! D43 D(21,15,22,17) -126.8655 -DE/DX = 0.0 ! ! D44 D(23,15,22,17) -11.1415 -DE/DX = 0.0 ! ! D45 D(18,15,23,16) -107.3876 -DE/DX = 0.0 ! ! D46 D(21,15,23,16) 125.6705 -DE/DX = 0.0 ! ! D47 D(22,15,23,16) 9.8898 -DE/DX = 0.0 ! ! D48 D(19,16,17,20) 7.3107 -DE/DX = 0.0 ! ! D49 D(19,16,17,22) 145.0855 -DE/DX = -0.0002 ! ! D50 D(23,16,17,20) -139.8519 -DE/DX = 0.0002 ! ! D51 D(23,16,17,22) -2.0771 -DE/DX = 0.0 ! ! D52 D(17,16,19,14) 69.6369 -DE/DX = 0.0006 ! ! D53 D(23,16,19,14) -143.8792 -DE/DX = 0.0004 ! ! D54 D(17,16,23,15) -4.9524 -DE/DX = 0.0 ! ! D55 D(19,16,23,15) -158.8797 -DE/DX = 0.0001 ! ! D56 D(16,17,20,11) -77.6381 -DE/DX = -0.0006 ! ! D57 D(22,17,20,11) 145.3387 -DE/DX = -0.0004 ! ! D58 D(16,17,22,15) 8.2829 -DE/DX = 0.0 ! ! D59 D(20,17,22,15) 154.2145 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.161484 0.804320 0.161483 2 6 0 -1.894326 0.783230 -0.431030 3 6 0 -3.249032 3.128419 -0.420679 4 6 0 -3.856690 2.011100 0.183439 5 1 0 -3.647294 -0.122623 0.453867 6 1 0 -1.406693 -0.164407 -0.643412 7 1 0 -3.824372 4.047095 -0.539098 8 1 0 -4.892579 2.055799 0.503108 9 6 0 -1.755916 3.314012 -0.258549 10 1 0 -1.578215 3.809845 0.719323 11 1 0 -1.358651 4.011721 -1.018301 12 6 0 -0.984506 1.978210 -0.299024 13 1 0 -0.402400 1.863523 0.640563 14 1 0 -0.231611 1.991981 -1.109114 15 6 0 -4.807364 0.858141 -2.720039 16 6 0 -2.557372 1.282089 -2.468555 17 6 0 -3.239426 2.519185 -2.374612 18 1 0 -5.320760 0.519628 -1.810486 19 1 0 -1.572242 1.041701 -2.814908 20 1 0 -2.934721 3.486212 -2.739139 21 1 0 -5.301852 0.630333 -3.672498 22 8 0 -4.612502 2.292551 -2.647744 23 8 0 -3.479944 0.262147 -2.750310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399002 0.000000 3 C 2.397502 2.708366 0.000000 4 C 1.392879 2.395018 1.408052 0.000000 5 H 1.086611 2.162523 3.390091 2.160961 0.000000 6 H 2.159995 1.086696 3.779752 3.379201 2.495207 7 H 3.383167 3.793358 1.090415 2.160643 4.289975 8 H 2.163238 3.388446 2.169134 1.085012 2.509718 9 C 2.906992 2.540426 1.513316 2.511212 3.986892 10 H 3.442544 3.253250 2.134379 2.951966 4.451501 11 H 3.863874 3.324905 2.170464 3.418605 4.949542 12 C 2.515814 1.507705 2.542805 2.912610 3.474303 13 H 2.993990 2.131006 3.290823 3.487530 3.809064 14 H 3.407215 2.164601 3.297009 3.848670 4.310609 15 C 3.318884 3.705532 3.587425 3.265468 3.518713 16 C 2.740496 2.200000 2.842732 3.041834 3.420774 17 C 3.062452 2.932634 2.046732 2.680072 3.891760 18 H 2.938058 3.703084 3.609628 2.888551 2.887952 19 H 3.382447 2.419385 3.591427 3.892111 4.043066 20 H 3.956966 3.703499 2.366868 3.401095 4.871010 21 H 4.394412 4.705500 4.585720 4.343185 4.509034 22 O 3.494574 3.818423 2.741815 2.943818 4.047800 23 O 2.978910 2.857406 3.700813 3.436227 3.231532 6 7 8 9 10 6 H 0.000000 7 H 4.857242 0.000000 8 H 4.288965 2.488477 0.000000 9 C 3.517026 2.212381 3.464372 0.000000 10 H 4.204895 2.585562 3.756119 1.110704 0.000000 11 H 4.193196 2.512104 4.316128 1.105369 1.763037 12 C 2.210803 3.521755 3.990297 1.543075 2.178167 13 H 2.601864 4.227231 4.496396 2.178148 2.275284 14 H 2.499541 4.178079 4.932338 2.189688 2.908806 15 C 4.113702 3.986502 3.439524 4.626183 5.564995 16 C 2.597606 3.601853 3.857797 3.107277 4.184599 17 C 3.682068 2.458817 3.350957 2.703752 3.741371 18 H 4.141242 4.037155 2.809961 4.788027 5.588569 19 H 2.489478 4.391331 4.802319 3.425216 4.489259 20 H 4.478165 2.438493 4.048636 2.751828 3.729049 21 H 4.997923 4.865737 4.431156 5.606322 6.577451 22 O 4.509013 2.854113 3.172123 3.861570 4.779772 23 O 2.986525 4.397035 3.974601 4.300584 5.314234 11 12 13 14 15 11 H 0.000000 12 C 2.189181 0.000000 13 H 2.877673 1.111227 0.000000 14 H 2.314696 1.106023 1.762679 0.000000 15 C 4.973389 4.661556 5.630999 4.981786 0.000000 16 C 3.315277 2.768638 3.827347 2.785892 2.303353 17 C 2.757636 3.112134 4.191645 3.305508 2.310154 18 H 5.340466 4.818202 5.657204 5.344080 1.097932 19 H 3.477706 2.748118 3.739546 2.368556 3.241714 20 H 2.391953 3.468655 4.524175 3.492351 3.227059 21 H 5.833299 5.642391 6.642882 5.842292 1.097084 22 O 4.024696 4.333319 5.359291 4.652949 1.449389 23 O 4.643172 3.896265 4.851154 4.029580 1.455393 16 17 18 19 20 16 C 0.000000 17 C 1.415779 0.000000 18 H 2.941209 2.940819 0.000000 19 H 1.071555 2.270754 3.915714 0.000000 20 H 2.252502 1.077436 3.918699 2.799593 0.000000 21 H 3.066991 3.083159 1.865396 3.848984 3.824985 22 O 2.297107 1.418204 2.084679 3.291770 2.061099 23 O 1.403854 2.300699 2.082827 2.061845 3.269861 21 22 23 21 H 0.000000 22 O 2.070819 0.000000 23 O 2.074932 2.327176 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 -0.650429 0.770661 1.429347 2 6 0 -1.060556 1.365143 0.231184 3 6 0 -0.908077 -1.337562 0.317130 4 6 0 -0.584712 -0.619576 1.484409 5 1 0 -0.249598 1.378621 2.235847 6 1 0 -0.939078 2.434798 0.082904 7 1 0 -0.734444 -2.413717 0.289830 8 1 0 -0.143926 -1.126861 2.336243 9 6 0 -2.051730 -0.842640 -0.541495 10 1 0 -2.997559 -1.227009 -0.104081 11 1 0 -2.000543 -1.275436 -1.557323 12 6 0 -2.114505 0.697391 -0.615263 13 1 0 -3.109150 1.040342 -0.257644 14 1 0 -2.049299 1.036189 -1.666097 15 6 0 2.401039 0.047614 0.342732 16 6 0 0.628142 0.664096 -0.992267 17 6 0 0.626095 -0.748868 -0.903062 18 1 0 2.211022 0.104149 1.422617 19 1 0 0.299368 1.324538 -1.769411 20 1 0 0.380972 -1.471856 -1.663371 21 1 0 3.453191 0.050555 0.031990 22 8 0 1.780930 -1.151423 -0.185004 23 8 0 1.740000 1.172439 -0.302221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9510475 1.0755658 0.9912359 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16442 -1.08538 -1.05745 -0.96391 -0.95347 Alpha occ. eigenvalues -- -0.94130 -0.86606 -0.80075 -0.78494 -0.76620 Alpha occ. eigenvalues -- -0.65740 -0.63446 -0.62097 -0.60364 -0.58411 Alpha occ. eigenvalues -- -0.56777 -0.55098 -0.52752 -0.50135 -0.49925 Alpha occ. eigenvalues -- -0.49401 -0.48787 -0.46445 -0.46025 -0.44425 Alpha occ. eigenvalues -- -0.42811 -0.42419 -0.38872 -0.31276 -0.29441 Alpha virt. eigenvalues -- 0.00764 0.02418 0.06081 0.08353 0.09010 Alpha virt. eigenvalues -- 0.11438 0.14432 0.14921 0.16039 0.16638 Alpha virt. eigenvalues -- 0.17451 0.18491 0.18634 0.18801 0.19242 Alpha virt. eigenvalues -- 0.19684 0.20646 0.20860 0.21228 0.21783 Alpha virt. eigenvalues -- 0.21882 0.22755 0.23003 0.23637 0.23874 Alpha virt. eigenvalues -- 0.24079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158152 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.111473 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.076232 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.191309 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858088 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867997 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.869579 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855559 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.270665 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857829 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870068 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.260640 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858786 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870856 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.786604 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.991818 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.983041 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873422 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.828478 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.832433 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.870957 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.436899 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.419115 Mulliken charges: 1 1 C -0.158152 2 C -0.111473 3 C -0.076232 4 C -0.191309 5 H 0.141912 6 H 0.132003 7 H 0.130421 8 H 0.144441 9 C -0.270665 10 H 0.142171 11 H 0.129932 12 C -0.260640 13 H 0.141214 14 H 0.129144 15 C 0.213396 16 C 0.008182 17 C 0.016959 18 H 0.126578 19 H 0.171522 20 H 0.167567 21 H 0.129043 22 O -0.436899 23 O -0.419115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016240 2 C 0.020530 3 C 0.054189 4 C -0.046867 9 C 0.001438 12 C 0.009718 15 C 0.469017 16 C 0.179704 17 C 0.184525 22 O -0.436899 23 O -0.419115 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1566 Y= -0.0211 Z= -0.7841 Tot= 1.3975 N-N= 3.817291667854D+02 E-N=-6.873005405169D+02 KE=-3.751032241216D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C9H12O2|DP2615|14-Nov-201 7|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultra fine||Title Card Required||0,1|C,-3.1614843092,0.8043199873,0.16148349 74|C,-1.8943261573,0.7832300512,-0.4310296411|C,-3.2490320049,3.128419 1122,-0.420678865|C,-3.8566903114,2.0110999777,0.1834389804|H,-3.64729 3922,-0.1226233313,0.4538666345|H,-1.4066934734,-0.1644067158,-0.64341 19074|H,-3.8243722559,4.0470945542,-0.5390981925|H,-4.8925789395,2.055 799325,0.5031082659|C,-1.7559160288,3.3140121236,-0.2585493531|H,-1.57 82151553,3.8098451554,0.7193229928|H,-1.3586513726,4.0117213725,-1.018 3007526|C,-0.9845061975,1.9782097915,-0.2990244533|H,-0.4023996239,1.8 635226473,0.640562843|H,-0.2316106839,1.9919809117,-1.1091138146|C,-4. 8073637174,0.8581414753,-2.7200394913|C,-2.5573723834,1.282089024,-2.4 685548028|C,-3.2394262713,2.5191848726,-2.3746115971|H,-5.3207599941,0 .519628043,-1.8104857205|H,-1.5722418204,1.0417014723,-2.8149082575|H, -2.9347210658,3.4862121876,-2.7391390083|H,-5.3018523562,0.6303332434, -3.6724978746|O,-4.6125023892,2.2925511484,-2.647744347|O,-3.479943666 7,0.262147101,-2.7503095252||Version=EM64W-G09RevD.01|State=1-A|HF=-0. 0066104|RMSD=7.352e-009|RMSF=3.641e-003|Dipole=0.4824454,0.2469486,0.0 924901|PG=C01 [X(C9H12O2)]||@ MUD THROWN IS GROUND LOST -- FROM A TEA BAG Job cpu time: 0 days 0 hours 3 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 15:28:33 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo opt PM6 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.1614843092,0.8043199873,0.1614834974 C,0,-1.8943261573,0.7832300512,-0.4310296411 C,0,-3.2490320049,3.1284191122,-0.420678865 C,0,-3.8566903114,2.0110999777,0.1834389804 H,0,-3.647293922,-0.1226233313,0.4538666345 H,0,-1.4066934734,-0.1644067158,-0.6434119074 H,0,-3.8243722559,4.0470945542,-0.5390981925 H,0,-4.8925789395,2.055799325,0.5031082659 C,0,-1.7559160288,3.3140121236,-0.2585493531 H,0,-1.5782151553,3.8098451554,0.7193229928 H,0,-1.3586513726,4.0117213725,-1.0183007526 C,0,-0.9845061975,1.9782097915,-0.2990244533 H,0,-0.4023996239,1.8635226473,0.640562843 H,0,-0.2316106839,1.9919809117,-1.1091138146 C,0,-4.8073637174,0.8581414753,-2.7200394913 C,0,-2.5573723834,1.282089024,-2.4685548028 C,0,-3.2394262713,2.5191848726,-2.3746115971 H,0,-5.3207599941,0.519628043,-1.8104857205 H,0,-1.5722418204,1.0417014723,-2.8149082575 H,0,-2.9347210658,3.4862121876,-2.7391390083 H,0,-5.3018523562,0.6303332434,-3.6724978746 O,0,-4.6125023892,2.2925511484,-2.647744347 O,0,-3.4799436667,0.262147101,-2.7503095252 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.399 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3929 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0867 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5077 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.2 frozen, calculate D2E/DX2 analyt! ! R7 R(3,4) 1.4081 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0904 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5133 calculate D2E/DX2 analytically ! ! R10 R(3,17) 2.0467 frozen, calculate D2E/DX2 analyt! ! R11 R(4,8) 1.085 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1107 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1054 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5431 calculate D2E/DX2 analytically ! ! R15 R(11,20) 2.392 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1112 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.106 calculate D2E/DX2 analytically ! ! R18 R(14,19) 2.3686 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0979 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0971 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4494 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4554 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4158 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0716 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.4039 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0774 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.4182 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.1521 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.4014 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.7768 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 120.1563 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.8379 calculate D2E/DX2 analytically ! ! A6 A(6,2,12) 115.9436 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 119.1719 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 118.4995 calculate D2E/DX2 analytically ! ! A9 A(7,3,9) 115.3979 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 117.7323 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 121.1215 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 120.3803 calculate D2E/DX2 analytically ! ! A13 A(3,9,10) 107.874 calculate D2E/DX2 analytically ! ! A14 A(3,9,11) 111.0002 calculate D2E/DX2 analytically ! ! A15 A(3,9,12) 112.5983 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.4177 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.2421 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 110.4089 calculate D2E/DX2 analytically ! ! A19 A(9,11,20) 96.8345 calculate D2E/DX2 analytically ! ! A20 A(2,12,9) 112.7519 calculate D2E/DX2 analytically ! ! A21 A(2,12,13) 107.9592 calculate D2E/DX2 analytically ! ! A22 A(2,12,14) 110.8867 calculate D2E/DX2 analytically ! ! A23 A(9,12,13) 109.2107 calculate D2E/DX2 analytically ! ! A24 A(9,12,14) 110.4102 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 105.3074 calculate D2E/DX2 analytically ! ! A26 A(12,14,19) 97.8855 calculate D2E/DX2 analytically ! ! A27 A(18,15,21) 116.3869 calculate D2E/DX2 analytically ! ! A28 A(18,15,22) 109.0672 calculate D2E/DX2 analytically ! ! A29 A(18,15,23) 108.5092 calculate D2E/DX2 analytically ! ! A30 A(21,15,22) 108.0234 calculate D2E/DX2 analytically ! ! A31 A(21,15,23) 107.9391 calculate D2E/DX2 analytically ! ! A32 A(22,15,23) 106.4806 calculate D2E/DX2 analytically ! ! A33 A(17,16,19) 131.3279 calculate D2E/DX2 analytically ! ! A34 A(17,16,23) 109.3635 calculate D2E/DX2 analytically ! ! A35 A(19,16,23) 112.1053 calculate D2E/DX2 analytically ! ! A36 A(16,17,20) 128.7233 calculate D2E/DX2 analytically ! ! A37 A(16,17,22) 108.3009 calculate D2E/DX2 analytically ! ! A38 A(20,17,22) 110.6143 calculate D2E/DX2 analytically ! ! A39 A(14,19,16) 101.3952 calculate D2E/DX2 analytically ! ! A40 A(11,20,17) 98.0551 calculate D2E/DX2 analytically ! ! A41 A(15,22,17) 107.3329 calculate D2E/DX2 analytically ! ! A42 A(15,23,16) 107.319 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -167.9439 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 35.6315 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) 2.751 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,12) -153.6737 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 1.3801 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) 171.3905 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -169.2782 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 0.7321 calculate D2E/DX2 analytically ! ! D9 D(1,2,12,9) -33.1967 calculate D2E/DX2 analytically ! ! D10 D(1,2,12,13) 87.5348 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,14) -157.5847 calculate D2E/DX2 analytically ! ! D12 D(6,2,12,9) 169.4211 calculate D2E/DX2 analytically ! ! D13 D(6,2,12,13) -69.8474 calculate D2E/DX2 analytically ! ! D14 D(6,2,12,14) 45.033 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,1) 171.6926 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,8) 1.6049 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,1) -38.7623 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,8) 151.15 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,10) -83.0712 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,11) 161.9044 calculate D2E/DX2 analytically ! ! D21 D(4,3,9,12) 37.546 calculate D2E/DX2 analytically ! ! D22 D(7,3,9,10) 67.5935 calculate D2E/DX2 analytically ! ! D23 D(7,3,9,11) -47.4309 calculate D2E/DX2 analytically ! ! D24 D(7,3,9,12) -171.7893 calculate D2E/DX2 analytically ! ! D25 D(3,9,11,20) -30.7314 calculate D2E/DX2 analytically ! ! D26 D(10,9,11,20) -147.2761 calculate D2E/DX2 analytically ! ! D27 D(12,9,11,20) 94.8601 calculate D2E/DX2 analytically ! ! D28 D(3,9,12,2) -2.4798 calculate D2E/DX2 analytically ! ! D29 D(3,9,12,13) -122.4933 calculate D2E/DX2 analytically ! ! D30 D(3,9,12,14) 122.1693 calculate D2E/DX2 analytically ! ! D31 D(10,9,12,2) 117.3489 calculate D2E/DX2 analytically ! ! D32 D(10,9,12,13) -2.6645 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,14) -118.0019 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,2) -127.1632 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 112.8234 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -2.514 calculate D2E/DX2 analytically ! ! D37 D(9,11,20,17) -21.0689 calculate D2E/DX2 analytically ! ! D38 D(2,12,14,19) 33.5233 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,19) -92.1854 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,19) 150.0498 calculate D2E/DX2 analytically ! ! D41 D(12,14,19,16) 24.0281 calculate D2E/DX2 analytically ! ! D42 D(18,15,22,17) 105.7648 calculate D2E/DX2 analytically ! ! D43 D(21,15,22,17) -126.8655 calculate D2E/DX2 analytically ! ! D44 D(23,15,22,17) -11.1415 calculate D2E/DX2 analytically ! ! D45 D(18,15,23,16) -107.3876 calculate D2E/DX2 analytically ! ! D46 D(21,15,23,16) 125.6705 calculate D2E/DX2 analytically ! ! D47 D(22,15,23,16) 9.8898 calculate D2E/DX2 analytically ! ! D48 D(19,16,17,20) 7.3107 calculate D2E/DX2 analytically ! ! D49 D(19,16,17,22) 145.0855 calculate D2E/DX2 analytically ! ! D50 D(23,16,17,20) -139.8519 calculate D2E/DX2 analytically ! ! D51 D(23,16,17,22) -2.0771 calculate D2E/DX2 analytically ! ! D52 D(17,16,19,14) 69.6369 calculate D2E/DX2 analytically ! ! D53 D(23,16,19,14) -143.8792 calculate D2E/DX2 analytically ! ! D54 D(17,16,23,15) -4.9524 calculate D2E/DX2 analytically ! ! D55 D(19,16,23,15) -158.8797 calculate D2E/DX2 analytically ! ! D56 D(16,17,20,11) -77.6381 calculate D2E/DX2 analytically ! ! D57 D(22,17,20,11) 145.3387 calculate D2E/DX2 analytically ! ! D58 D(16,17,22,15) 8.2829 calculate D2E/DX2 analytically ! ! D59 D(20,17,22,15) 154.2145 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.161484 0.804320 0.161483 2 6 0 -1.894326 0.783230 -0.431030 3 6 0 -3.249032 3.128419 -0.420679 4 6 0 -3.856690 2.011100 0.183439 5 1 0 -3.647294 -0.122623 0.453867 6 1 0 -1.406693 -0.164407 -0.643412 7 1 0 -3.824372 4.047095 -0.539098 8 1 0 -4.892579 2.055799 0.503108 9 6 0 -1.755916 3.314012 -0.258549 10 1 0 -1.578215 3.809845 0.719323 11 1 0 -1.358651 4.011721 -1.018301 12 6 0 -0.984506 1.978210 -0.299024 13 1 0 -0.402400 1.863523 0.640563 14 1 0 -0.231611 1.991981 -1.109114 15 6 0 -4.807364 0.858141 -2.720039 16 6 0 -2.557372 1.282089 -2.468555 17 6 0 -3.239426 2.519185 -2.374612 18 1 0 -5.320760 0.519628 -1.810486 19 1 0 -1.572242 1.041701 -2.814908 20 1 0 -2.934721 3.486212 -2.739139 21 1 0 -5.301852 0.630333 -3.672498 22 8 0 -4.612502 2.292551 -2.647744 23 8 0 -3.479944 0.262147 -2.750310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399002 0.000000 3 C 2.397502 2.708366 0.000000 4 C 1.392879 2.395018 1.408052 0.000000 5 H 1.086611 2.162523 3.390091 2.160961 0.000000 6 H 2.159995 1.086696 3.779752 3.379201 2.495207 7 H 3.383167 3.793358 1.090415 2.160643 4.289975 8 H 2.163238 3.388446 2.169134 1.085012 2.509718 9 C 2.906992 2.540426 1.513316 2.511212 3.986892 10 H 3.442544 3.253250 2.134379 2.951966 4.451501 11 H 3.863874 3.324905 2.170464 3.418605 4.949542 12 C 2.515814 1.507705 2.542805 2.912610 3.474303 13 H 2.993990 2.131006 3.290823 3.487530 3.809064 14 H 3.407215 2.164601 3.297009 3.848670 4.310609 15 C 3.318884 3.705532 3.587425 3.265468 3.518713 16 C 2.740496 2.200000 2.842732 3.041834 3.420774 17 C 3.062452 2.932634 2.046732 2.680072 3.891760 18 H 2.938058 3.703084 3.609628 2.888551 2.887952 19 H 3.382447 2.419385 3.591427 3.892111 4.043066 20 H 3.956966 3.703499 2.366868 3.401095 4.871010 21 H 4.394412 4.705500 4.585720 4.343185 4.509034 22 O 3.494574 3.818423 2.741815 2.943818 4.047800 23 O 2.978910 2.857406 3.700813 3.436227 3.231532 6 7 8 9 10 6 H 0.000000 7 H 4.857242 0.000000 8 H 4.288965 2.488477 0.000000 9 C 3.517026 2.212381 3.464372 0.000000 10 H 4.204895 2.585562 3.756119 1.110704 0.000000 11 H 4.193196 2.512104 4.316128 1.105369 1.763037 12 C 2.210803 3.521755 3.990297 1.543075 2.178167 13 H 2.601864 4.227231 4.496396 2.178148 2.275284 14 H 2.499541 4.178079 4.932338 2.189688 2.908806 15 C 4.113702 3.986502 3.439524 4.626183 5.564995 16 C 2.597606 3.601853 3.857797 3.107277 4.184599 17 C 3.682068 2.458817 3.350957 2.703752 3.741371 18 H 4.141242 4.037155 2.809961 4.788027 5.588569 19 H 2.489478 4.391331 4.802319 3.425216 4.489259 20 H 4.478165 2.438493 4.048636 2.751828 3.729049 21 H 4.997923 4.865737 4.431156 5.606322 6.577451 22 O 4.509013 2.854113 3.172123 3.861570 4.779772 23 O 2.986525 4.397035 3.974601 4.300584 5.314234 11 12 13 14 15 11 H 0.000000 12 C 2.189181 0.000000 13 H 2.877673 1.111227 0.000000 14 H 2.314696 1.106023 1.762679 0.000000 15 C 4.973389 4.661556 5.630999 4.981786 0.000000 16 C 3.315277 2.768638 3.827347 2.785892 2.303353 17 C 2.757636 3.112134 4.191645 3.305508 2.310154 18 H 5.340466 4.818202 5.657204 5.344080 1.097932 19 H 3.477706 2.748118 3.739546 2.368556 3.241714 20 H 2.391953 3.468655 4.524175 3.492351 3.227059 21 H 5.833299 5.642391 6.642882 5.842292 1.097084 22 O 4.024696 4.333319 5.359291 4.652949 1.449389 23 O 4.643172 3.896265 4.851154 4.029580 1.455393 16 17 18 19 20 16 C 0.000000 17 C 1.415779 0.000000 18 H 2.941209 2.940819 0.000000 19 H 1.071555 2.270754 3.915714 0.000000 20 H 2.252502 1.077436 3.918699 2.799593 0.000000 21 H 3.066991 3.083159 1.865396 3.848984 3.824985 22 O 2.297107 1.418204 2.084679 3.291770 2.061099 23 O 1.403854 2.300699 2.082827 2.061845 3.269861 21 22 23 21 H 0.000000 22 O 2.070819 0.000000 23 O 2.074932 2.327176 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 -0.650429 0.770661 1.429347 2 6 0 -1.060556 1.365143 0.231184 3 6 0 -0.908077 -1.337562 0.317130 4 6 0 -0.584712 -0.619576 1.484409 5 1 0 -0.249598 1.378621 2.235847 6 1 0 -0.939078 2.434798 0.082904 7 1 0 -0.734444 -2.413717 0.289830 8 1 0 -0.143926 -1.126861 2.336243 9 6 0 -2.051730 -0.842640 -0.541495 10 1 0 -2.997559 -1.227009 -0.104081 11 1 0 -2.000543 -1.275436 -1.557323 12 6 0 -2.114505 0.697391 -0.615263 13 1 0 -3.109150 1.040342 -0.257644 14 1 0 -2.049299 1.036189 -1.666097 15 6 0 2.401039 0.047614 0.342732 16 6 0 0.628142 0.664096 -0.992267 17 6 0 0.626095 -0.748868 -0.903062 18 1 0 2.211022 0.104149 1.422617 19 1 0 0.299368 1.324538 -1.769411 20 1 0 0.380972 -1.471856 -1.663371 21 1 0 3.453191 0.050555 0.031990 22 8 0 1.780930 -1.151423 -0.185004 23 8 0 1.740000 1.172439 -0.302221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9510475 1.0755658 0.9912359 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7291667854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo opt PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.661038501505E-02 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.44D-01 Max=3.70D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.04D-02 Max=2.24D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.63D-03 Max=7.92D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.43D-03 Max=1.98D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=3.68D-04 Max=4.42D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.87D-05 Max=7.64D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.57D-05 Max=1.17D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.93D-06 Max=3.20D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=6.26D-07 Max=6.76D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 12 RMS=1.32D-07 Max=1.80D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=2.51D-08 Max=2.38D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=4.47D-09 Max=2.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 85.17 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16442 -1.08538 -1.05745 -0.96391 -0.95347 Alpha occ. eigenvalues -- -0.94130 -0.86606 -0.80075 -0.78494 -0.76620 Alpha occ. eigenvalues -- -0.65740 -0.63446 -0.62097 -0.60364 -0.58411 Alpha occ. eigenvalues -- -0.56777 -0.55098 -0.52752 -0.50135 -0.49925 Alpha occ. eigenvalues -- -0.49401 -0.48787 -0.46445 -0.46025 -0.44425 Alpha occ. eigenvalues -- -0.42811 -0.42419 -0.38872 -0.31276 -0.29441 Alpha virt. eigenvalues -- 0.00764 0.02418 0.06081 0.08353 0.09010 Alpha virt. eigenvalues -- 0.11438 0.14432 0.14921 0.16039 0.16638 Alpha virt. eigenvalues -- 0.17451 0.18491 0.18634 0.18801 0.19242 Alpha virt. eigenvalues -- 0.19684 0.20646 0.20860 0.21228 0.21783 Alpha virt. eigenvalues -- 0.21882 0.22755 0.23003 0.23637 0.23874 Alpha virt. eigenvalues -- 0.24079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158153 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.111473 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.076232 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.191309 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858088 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867997 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.869579 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855559 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.270665 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857829 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870068 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.260640 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858786 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870856 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.786604 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.991819 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.983041 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873422 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.828478 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.832433 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.870957 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.436899 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.419115 Mulliken charges: 1 1 C -0.158153 2 C -0.111473 3 C -0.076232 4 C -0.191309 5 H 0.141912 6 H 0.132003 7 H 0.130421 8 H 0.144441 9 C -0.270665 10 H 0.142171 11 H 0.129932 12 C -0.260640 13 H 0.141214 14 H 0.129144 15 C 0.213396 16 C 0.008181 17 C 0.016959 18 H 0.126578 19 H 0.171522 20 H 0.167567 21 H 0.129043 22 O -0.436899 23 O -0.419115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016240 2 C 0.020530 3 C 0.054189 4 C -0.046867 9 C 0.001438 12 C 0.009718 15 C 0.469017 16 C 0.179704 17 C 0.184525 22 O -0.436899 23 O -0.419115 APT charges: 1 1 C -0.164531 2 C -0.057717 3 C -0.011447 4 C -0.251650 5 H 0.152822 6 H 0.110109 7 H 0.121123 8 H 0.160058 9 C -0.276878 10 H 0.137568 11 H 0.118545 12 C -0.273647 13 H 0.138403 14 H 0.118449 15 C 0.396913 16 C 0.222755 17 C 0.125056 18 H 0.056327 19 H 0.131125 20 H 0.153494 21 H 0.107166 22 O -0.586491 23 O -0.627530 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011709 2 C 0.052392 3 C 0.109675 4 C -0.091592 9 C -0.020765 12 C -0.016796 15 C 0.560406 16 C 0.353879 17 C 0.278550 22 O -0.586491 23 O -0.627530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1566 Y= -0.0211 Z= -0.7841 Tot= 1.3975 N-N= 3.817291667854D+02 E-N=-6.873005405247D+02 KE=-3.751032241211D+01 Exact polarizability: 91.540 -0.929 85.824 -8.199 -1.400 78.134 Approx polarizability: 63.196 -1.164 81.615 -6.217 -2.044 69.548 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 ----1024.3196 -57.9074 -0.0664 -0.0263 -0.0131 14.1592 Low frequencies --- 40.2165 46.6741 98.8078 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 21.8740798 10.1769204 11.6731486 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 -- -1024.3194 -57.5900 98.3803 Red. masses -- 6.5667 5.7451 4.0328 Frc consts -- 4.0595 0.0112 0.0230 IR Inten -- 3.3156 1.7192 0.0508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.10 -0.07 0.13 -0.08 -0.05 -0.05 0.09 -0.04 2 6 -0.21 0.06 0.23 0.33 -0.13 -0.18 -0.03 0.00 -0.10 3 6 -0.24 -0.06 0.26 -0.29 -0.13 0.17 0.03 0.01 0.09 4 6 -0.03 -0.11 -0.06 -0.10 -0.09 0.05 0.04 0.10 0.03 5 1 0.22 -0.04 -0.09 0.18 -0.07 -0.09 -0.10 0.16 -0.07 6 1 -0.03 0.01 0.00 0.39 -0.13 -0.17 -0.12 0.01 -0.13 7 1 0.03 0.00 -0.03 -0.26 -0.11 0.10 0.13 0.03 0.11 8 1 0.22 0.06 -0.08 -0.15 -0.08 0.09 0.10 0.17 0.05 9 6 0.01 0.00 0.00 -0.09 -0.01 0.02 -0.02 -0.09 0.12 10 1 -0.03 0.01 -0.05 -0.20 0.11 -0.12 0.00 0.01 0.27 11 1 0.07 -0.01 0.01 0.00 -0.04 0.03 -0.13 -0.24 0.18 12 6 0.02 0.00 0.00 0.10 0.00 -0.02 0.03 -0.10 -0.11 13 1 -0.02 -0.02 -0.04 0.21 0.14 0.14 0.00 -0.02 -0.26 14 1 0.06 0.01 0.01 -0.02 -0.04 -0.03 0.14 -0.25 -0.15 15 6 0.02 0.00 0.01 -0.02 0.11 0.00 0.01 -0.14 0.00 16 6 0.22 -0.15 -0.19 -0.12 0.06 0.07 0.01 0.11 0.09 17 6 0.25 0.14 -0.22 0.09 0.06 -0.07 -0.02 0.10 -0.09 18 1 0.00 0.00 0.00 -0.01 0.05 0.00 0.02 -0.33 0.01 19 1 -0.28 0.14 0.29 0.08 -0.02 -0.10 0.13 0.20 0.11 20 1 -0.29 -0.15 0.27 -0.09 -0.01 0.08 -0.15 0.19 -0.12 21 1 0.02 0.00 0.01 -0.02 0.14 -0.01 0.00 -0.09 -0.01 22 8 0.00 -0.01 0.01 0.01 0.08 -0.02 0.00 -0.04 -0.21 23 8 0.00 0.01 0.01 -0.04 0.09 0.03 0.00 -0.02 0.22 4 5 6 A A A Frequencies -- 160.4728 180.5652 204.6719 Red. masses -- 2.8795 2.0136 3.5120 Frc consts -- 0.0437 0.0387 0.0867 IR Inten -- 3.0774 0.2270 7.9364 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.01 -0.07 0.03 0.07 -0.04 -0.12 0.01 0.11 2 6 0.04 0.01 -0.03 0.00 0.02 -0.06 0.02 0.00 0.05 3 6 0.05 0.01 -0.04 -0.01 0.02 0.04 0.00 0.01 0.09 4 6 0.13 0.01 -0.06 -0.03 0.07 0.01 -0.14 0.02 0.12 5 1 0.22 0.02 -0.11 0.08 0.09 -0.08 -0.24 0.02 0.16 6 1 0.03 0.00 -0.06 0.02 0.01 -0.12 0.04 0.00 0.05 7 1 0.04 0.00 -0.04 -0.02 0.02 0.10 0.02 0.01 0.11 8 1 0.19 0.01 -0.09 -0.08 0.09 0.05 -0.27 0.02 0.19 9 6 -0.01 0.00 0.04 0.09 -0.01 -0.11 0.09 0.00 -0.04 10 1 0.03 -0.02 0.09 0.05 -0.21 -0.39 0.05 -0.04 -0.17 11 1 -0.06 0.02 0.03 0.36 0.16 -0.17 0.22 0.03 -0.05 12 6 -0.04 0.00 0.07 -0.11 0.00 0.11 0.06 0.00 0.00 13 1 0.00 -0.02 0.18 -0.06 -0.17 0.42 0.04 -0.03 -0.01 14 1 -0.16 0.02 0.07 -0.42 0.14 0.14 0.07 0.03 0.01 15 6 -0.22 0.00 0.21 0.04 -0.04 -0.03 -0.10 -0.01 0.08 16 6 0.01 -0.01 -0.08 -0.02 -0.03 0.03 -0.02 0.00 0.01 17 6 0.01 -0.01 -0.08 0.03 -0.03 0.00 -0.01 -0.01 0.00 18 1 -0.54 -0.02 0.15 0.11 -0.10 -0.01 -0.51 -0.03 0.01 19 1 0.04 -0.01 -0.09 0.01 -0.03 0.01 -0.08 -0.01 0.02 20 1 0.04 -0.02 -0.08 0.00 -0.04 0.01 -0.09 0.00 0.03 21 1 -0.12 0.03 0.53 0.02 0.02 -0.10 0.01 0.03 0.47 22 8 -0.02 0.00 -0.02 0.04 -0.03 -0.04 0.12 0.00 -0.20 23 8 -0.05 -0.01 0.01 -0.05 -0.02 0.09 0.10 -0.03 -0.17 7 8 9 A A A Frequencies -- 234.4889 271.1926 360.9855 Red. masses -- 5.0668 4.3635 2.9740 Frc consts -- 0.1641 0.1891 0.2283 IR Inten -- 0.5779 4.1959 1.9211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.04 0.05 0.02 0.08 0.16 0.00 -0.06 2 6 0.01 0.05 0.06 0.06 0.01 0.08 -0.12 0.01 0.05 3 6 0.02 0.03 -0.02 0.08 -0.01 0.09 -0.12 -0.02 0.05 4 6 0.02 0.01 0.00 0.06 0.01 0.08 0.13 0.00 -0.04 5 1 -0.03 -0.01 0.07 0.02 0.02 0.09 0.38 0.01 -0.17 6 1 0.09 0.05 0.09 0.02 0.02 0.11 -0.28 0.05 0.13 7 1 -0.09 0.01 0.00 0.10 -0.01 0.14 -0.25 -0.05 0.12 8 1 0.02 -0.01 -0.01 0.04 0.02 0.10 0.31 0.01 -0.13 9 6 0.01 0.12 0.03 0.23 -0.03 -0.11 -0.01 0.00 -0.10 10 1 0.01 0.24 0.14 0.15 -0.08 -0.35 -0.08 -0.03 -0.28 11 1 -0.12 0.04 0.06 0.47 0.01 -0.12 0.18 0.02 -0.10 12 6 0.10 0.12 -0.09 0.20 -0.03 -0.06 0.00 -0.01 -0.09 13 1 0.06 0.21 -0.32 0.14 -0.08 -0.19 -0.07 0.00 -0.30 14 1 0.33 0.05 -0.10 0.32 0.00 -0.05 0.19 -0.01 -0.09 15 6 -0.02 0.06 -0.03 -0.11 -0.03 -0.06 0.01 0.00 0.02 16 6 -0.09 -0.19 -0.03 -0.07 0.03 -0.07 -0.10 0.01 0.16 17 6 0.06 -0.19 0.02 -0.10 0.04 -0.08 -0.09 0.00 0.15 18 1 0.04 -0.07 -0.01 0.04 0.00 -0.04 -0.08 0.00 0.01 19 1 -0.14 -0.27 -0.07 -0.05 0.06 -0.06 -0.13 0.00 0.16 20 1 0.11 -0.26 0.07 -0.11 0.04 -0.08 -0.11 0.03 0.13 21 1 -0.04 0.31 -0.10 -0.15 -0.09 -0.20 0.03 0.01 0.10 22 8 0.21 -0.02 -0.11 -0.23 -0.02 0.07 0.05 0.01 -0.04 23 8 -0.30 -0.01 0.13 -0.13 0.01 0.02 0.05 -0.01 -0.04 10 11 12 A A A Frequencies -- 449.8886 531.4085 533.8587 Red. masses -- 2.7445 3.6235 5.3012 Frc consts -- 0.3273 0.6029 0.8902 IR Inten -- 1.7922 2.6936 0.5178 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.01 -0.07 0.09 0.05 -0.04 0.04 0.19 0.19 2 6 -0.05 0.02 0.05 -0.04 0.08 0.03 0.10 0.06 0.13 3 6 0.05 0.01 -0.04 0.07 -0.01 -0.05 -0.12 0.04 -0.13 4 6 -0.21 -0.03 0.07 -0.13 0.03 -0.02 -0.05 0.17 -0.20 5 1 0.55 -0.06 -0.21 0.28 -0.01 -0.09 -0.06 0.06 0.31 6 1 -0.07 0.01 0.01 -0.16 0.10 0.06 -0.01 0.04 -0.06 7 1 0.05 0.00 0.00 0.20 0.02 -0.08 -0.02 0.05 0.06 8 1 -0.59 -0.09 0.23 -0.37 0.02 0.09 0.07 0.04 -0.32 9 6 -0.01 -0.04 0.00 0.04 -0.01 0.03 -0.18 -0.21 -0.12 10 1 0.04 -0.03 0.11 0.09 0.02 0.20 -0.20 -0.18 -0.15 11 1 -0.11 -0.07 0.01 -0.13 -0.05 0.04 -0.24 -0.16 -0.14 12 6 0.02 -0.04 0.01 0.02 -0.01 0.01 0.18 -0.19 0.14 13 1 -0.02 -0.04 -0.11 -0.02 -0.03 -0.09 0.19 -0.12 0.12 14 1 0.13 -0.06 0.01 0.09 -0.05 0.00 0.27 -0.15 0.15 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 16 6 0.11 0.01 -0.10 -0.21 0.01 0.22 0.02 -0.02 -0.01 17 6 -0.10 0.01 0.09 0.19 -0.01 -0.19 -0.01 -0.02 0.01 18 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 19 1 0.06 0.02 -0.05 -0.33 0.08 0.32 0.02 -0.04 -0.03 20 1 -0.04 0.03 0.03 0.25 0.06 -0.26 0.01 -0.04 0.02 21 1 0.00 0.01 -0.01 -0.01 0.03 0.00 0.01 0.03 0.01 22 8 0.01 0.03 -0.04 -0.01 -0.05 0.08 0.02 0.01 -0.01 23 8 -0.02 0.03 0.04 0.01 -0.05 -0.07 -0.01 0.00 0.01 13 14 15 A A A Frequencies -- 574.8846 696.7814 761.0584 Red. masses -- 5.7917 6.8945 1.2851 Frc consts -- 1.1278 1.9722 0.4386 IR Inten -- 1.9968 0.2343 3.9428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 -0.20 0.00 0.00 0.00 0.01 -0.01 -0.01 2 6 0.04 0.33 -0.04 0.00 0.02 0.00 -0.02 0.04 0.00 3 6 0.03 -0.34 0.01 0.00 -0.02 0.01 -0.01 -0.05 0.01 4 6 -0.06 -0.04 -0.21 0.00 0.00 0.01 0.01 0.01 -0.01 5 1 -0.17 -0.20 -0.01 -0.02 -0.01 0.01 -0.13 -0.01 0.06 6 1 0.04 0.32 0.01 -0.04 0.03 0.05 -0.13 0.06 0.07 7 1 0.01 -0.33 0.05 -0.02 -0.02 0.04 -0.12 -0.06 0.08 8 1 0.03 0.18 -0.10 -0.03 0.01 0.03 -0.16 0.01 0.07 9 6 0.14 -0.03 0.11 0.01 0.00 0.01 -0.04 0.00 0.07 10 1 0.09 0.12 0.16 0.00 -0.01 -0.04 -0.09 -0.23 -0.30 11 1 -0.03 0.06 0.07 0.04 0.02 0.00 0.31 0.24 -0.04 12 6 0.15 0.04 0.12 0.01 0.00 0.01 -0.05 0.01 0.07 13 1 0.15 -0.11 0.28 0.00 0.00 -0.03 -0.10 0.19 -0.34 14 1 -0.09 -0.03 0.09 0.03 -0.01 0.00 0.33 -0.21 0.00 15 6 -0.01 0.00 -0.01 0.22 0.01 0.19 0.00 0.01 -0.01 16 6 -0.01 0.00 0.04 -0.14 -0.04 -0.12 0.01 0.02 -0.02 17 6 -0.11 0.01 0.14 -0.14 0.02 -0.13 0.03 -0.03 -0.05 18 1 -0.02 0.00 -0.01 0.44 0.03 0.23 0.00 -0.01 0.00 19 1 -0.06 -0.04 0.04 0.15 0.32 0.07 0.31 -0.13 -0.27 20 1 -0.17 0.03 0.13 0.17 -0.28 0.06 0.18 0.04 -0.17 21 1 -0.01 -0.01 0.00 0.21 0.01 0.10 0.00 -0.01 0.00 22 8 -0.01 0.01 -0.03 -0.01 0.37 -0.02 0.00 0.00 0.00 23 8 -0.01 0.02 0.00 0.00 -0.37 0.01 0.02 0.01 0.01 16 17 18 A A A Frequencies -- 773.0381 793.2024 822.0394 Red. masses -- 4.9263 1.2065 1.6842 Frc consts -- 1.7345 0.4473 0.6706 IR Inten -- 0.8740 44.0631 23.6545 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.06 -0.06 0.01 0.01 -0.01 -0.04 -0.09 2 6 0.04 0.08 -0.03 0.01 -0.02 0.00 0.05 0.05 -0.04 3 6 -0.05 0.06 0.02 0.03 0.01 -0.02 0.00 0.08 0.00 4 6 0.02 -0.04 0.05 -0.06 -0.01 -0.01 0.03 -0.04 0.07 5 1 -0.20 -0.04 0.05 0.38 -0.04 -0.16 -0.22 0.00 0.00 6 1 -0.40 0.17 0.30 0.46 -0.11 -0.29 -0.05 0.07 0.04 7 1 0.16 0.10 -0.18 0.30 0.06 -0.19 0.13 0.10 -0.14 8 1 0.02 -0.05 0.04 0.35 0.06 -0.18 0.03 -0.01 0.07 9 6 -0.06 -0.03 0.00 0.00 -0.01 0.03 -0.08 -0.02 0.02 10 1 -0.10 -0.06 -0.13 0.00 -0.14 -0.11 -0.12 -0.17 -0.25 11 1 0.06 -0.01 -0.01 0.15 0.13 -0.03 0.18 0.09 -0.03 12 6 0.05 -0.03 0.02 -0.03 0.01 0.04 0.04 -0.02 0.03 13 1 0.08 0.00 0.09 -0.05 0.13 -0.21 0.09 0.11 0.04 14 1 -0.02 -0.06 0.00 0.21 -0.12 -0.01 0.04 -0.14 -0.01 15 6 0.01 -0.15 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 16 6 -0.10 0.22 -0.18 -0.03 0.01 0.00 0.08 -0.06 0.03 17 6 0.10 0.23 0.14 -0.01 0.04 0.04 -0.07 -0.05 -0.02 18 1 -0.01 0.04 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 19 1 -0.09 0.22 -0.19 -0.08 0.02 0.04 -0.49 0.24 0.53 20 1 0.17 0.25 0.10 -0.08 0.01 0.09 0.14 0.05 -0.19 21 1 0.00 0.17 0.00 0.00 0.01 0.01 -0.01 0.02 -0.01 22 8 0.16 -0.13 0.09 0.01 -0.01 0.00 0.00 0.02 0.00 23 8 -0.15 -0.13 -0.07 -0.01 -0.02 -0.01 -0.01 0.02 0.00 19 20 21 A A A Frequencies -- 848.3921 875.0486 930.3657 Red. masses -- 1.6238 1.2953 1.5636 Frc consts -- 0.6886 0.5844 0.7974 IR Inten -- 6.0113 26.7983 0.4787 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 -0.04 0.03 -0.02 -0.05 -0.03 -0.03 -0.03 2 6 -0.01 0.10 0.00 0.01 0.03 -0.01 -0.05 0.11 0.04 3 6 -0.02 0.09 0.01 0.02 0.08 -0.02 -0.02 0.03 0.02 4 6 -0.04 -0.04 0.10 0.04 -0.03 -0.01 0.12 -0.03 0.05 5 1 0.27 -0.07 -0.17 -0.25 -0.02 0.09 0.01 -0.04 -0.03 6 1 -0.21 0.14 0.19 0.00 0.03 -0.02 0.66 -0.05 -0.35 7 1 0.18 0.12 -0.12 0.19 0.10 -0.18 -0.11 0.01 0.08 8 1 0.45 0.02 -0.12 -0.27 -0.09 0.11 -0.33 -0.06 0.25 9 6 -0.03 -0.04 -0.02 -0.01 -0.01 0.00 -0.03 -0.07 -0.08 10 1 -0.06 0.03 -0.04 0.03 -0.12 -0.02 -0.03 0.04 0.04 11 1 -0.03 -0.10 0.01 0.01 0.04 -0.03 -0.15 -0.18 -0.02 12 6 0.07 -0.02 0.00 0.00 -0.02 0.02 0.00 0.01 0.01 13 1 0.07 -0.13 0.17 0.00 0.04 -0.04 -0.06 -0.13 -0.04 14 1 -0.09 0.04 0.02 0.07 -0.08 0.00 0.06 0.07 0.04 15 6 0.00 0.03 0.00 0.00 0.02 0.00 0.01 -0.02 0.01 16 6 -0.02 -0.02 0.03 -0.05 -0.03 0.03 -0.01 0.01 0.02 17 6 0.01 -0.05 -0.04 0.05 0.03 0.01 0.00 0.01 0.00 18 1 0.01 -0.02 0.00 0.00 -0.04 0.01 0.01 0.01 0.00 19 1 0.40 -0.27 -0.36 0.05 -0.11 -0.08 0.07 -0.09 -0.10 20 1 0.05 -0.03 -0.07 -0.54 -0.31 0.53 0.16 0.15 -0.18 21 1 0.00 -0.02 0.01 0.00 -0.05 0.00 0.01 0.01 0.00 22 8 -0.02 0.01 -0.01 -0.04 0.00 -0.02 0.01 0.00 0.00 23 8 0.03 0.01 0.01 0.02 0.00 0.01 -0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 950.8880 959.8813 967.7419 Red. masses -- 1.5224 1.4716 2.0475 Frc consts -- 0.8111 0.7989 1.1298 IR Inten -- 2.6241 0.0279 59.8300 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 0.00 -0.06 0.03 0.06 0.00 0.00 -0.01 2 6 -0.02 0.02 0.03 0.00 -0.03 0.01 0.00 0.00 0.00 3 6 -0.01 -0.06 0.04 0.00 -0.06 0.02 0.01 0.00 0.00 4 6 -0.06 0.00 0.02 0.09 0.02 -0.06 0.00 0.00 0.01 5 1 -0.52 0.02 0.32 0.38 0.00 -0.13 0.00 0.00 -0.01 6 1 0.18 -0.02 -0.06 -0.10 0.01 0.13 0.02 -0.01 -0.03 7 1 0.55 0.05 -0.24 0.45 0.03 -0.24 -0.07 -0.01 0.05 8 1 0.20 0.05 -0.08 -0.45 -0.01 0.20 0.01 0.00 0.01 9 6 -0.02 -0.04 -0.01 -0.07 -0.01 0.05 0.01 0.00 -0.01 10 1 -0.06 0.05 -0.04 -0.18 0.02 -0.23 0.02 0.00 0.02 11 1 0.03 -0.10 0.02 0.21 0.02 0.03 -0.03 0.01 -0.01 12 6 -0.05 0.06 -0.07 0.03 0.04 -0.08 0.00 0.00 0.01 13 1 -0.06 -0.03 -0.02 0.12 0.05 0.20 -0.01 -0.01 -0.01 14 1 -0.10 0.13 -0.03 -0.24 0.09 -0.06 0.03 0.00 0.01 15 6 0.01 0.01 0.01 0.00 0.02 0.00 -0.02 0.22 -0.02 16 6 0.01 -0.02 0.02 0.01 -0.02 0.01 0.03 0.01 0.01 17 6 -0.02 0.00 0.02 -0.01 0.00 0.01 -0.04 0.00 -0.02 18 1 0.01 0.01 0.01 0.01 0.01 0.00 -0.01 -0.07 0.00 19 1 0.08 -0.12 -0.10 0.05 -0.06 -0.04 0.36 0.34 0.15 20 1 0.06 0.15 -0.16 -0.02 0.06 -0.05 -0.38 0.24 -0.12 21 1 0.01 0.03 0.00 0.00 0.02 0.00 -0.02 0.64 -0.03 22 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.12 0.01 23 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 -0.12 0.01 25 26 27 A A A Frequencies -- 992.7013 996.3039 1005.9802 Red. masses -- 1.5170 2.1595 1.6769 Frc consts -- 0.8808 1.2629 0.9999 IR Inten -- 1.0303 3.8490 3.0288 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.04 0.01 -0.02 0.04 -0.02 0.04 2 6 -0.02 -0.02 0.00 -0.09 -0.04 0.01 0.01 0.09 0.04 3 6 -0.02 0.02 -0.01 -0.06 0.08 -0.04 0.05 0.04 -0.04 4 6 0.00 0.00 -0.01 -0.02 -0.02 -0.05 -0.04 -0.01 -0.02 5 1 -0.03 0.01 0.00 -0.17 0.02 0.06 0.06 -0.21 0.17 6 1 0.00 -0.03 -0.08 0.11 -0.13 -0.39 0.28 0.05 0.06 7 1 -0.04 0.02 -0.08 -0.20 0.06 -0.29 -0.35 -0.05 0.32 8 1 -0.02 -0.03 -0.02 -0.10 -0.19 -0.12 0.09 -0.13 -0.15 9 6 0.02 0.03 0.02 0.07 0.13 0.13 -0.03 -0.06 0.09 10 1 0.00 0.03 0.00 -0.04 0.11 -0.10 -0.07 -0.19 -0.17 11 1 0.04 0.03 0.02 0.30 0.08 0.12 0.34 -0.15 0.12 12 6 0.02 -0.03 0.01 0.11 -0.13 -0.01 -0.03 0.03 -0.14 13 1 0.02 -0.04 0.03 0.10 -0.22 0.19 0.04 -0.03 0.13 14 1 -0.01 -0.03 0.00 -0.17 -0.15 -0.03 -0.37 -0.11 -0.16 15 6 -0.12 0.00 0.14 0.06 0.00 -0.03 -0.03 0.00 -0.01 16 6 0.02 0.00 0.02 -0.01 -0.01 0.03 -0.02 0.03 -0.03 17 6 0.02 0.00 0.02 -0.01 0.02 0.02 0.02 -0.01 -0.02 18 1 0.61 -0.01 0.20 -0.19 0.00 -0.06 0.04 -0.05 0.01 19 1 -0.02 -0.10 -0.05 0.07 -0.16 -0.13 -0.01 0.14 0.07 20 1 0.00 0.10 -0.07 0.08 0.19 -0.17 0.00 -0.18 0.16 21 1 -0.29 0.00 -0.63 0.11 0.03 0.21 -0.04 0.02 -0.06 22 8 0.02 0.00 -0.05 -0.02 0.01 0.00 0.01 -0.01 0.01 23 8 0.02 0.00 -0.05 -0.03 -0.02 0.00 0.03 0.00 0.01 28 29 30 A A A Frequencies -- 1040.0441 1043.3487 1051.2593 Red. masses -- 1.1189 1.8084 2.0927 Frc consts -- 0.7131 1.1599 1.3626 IR Inten -- 4.1889 36.2792 11.7860 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 -0.06 2 6 -0.01 0.00 0.00 0.06 0.03 -0.01 -0.11 -0.08 0.03 3 6 0.00 0.00 0.00 0.00 0.03 0.00 0.14 -0.07 -0.03 4 6 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.04 0.01 0.06 5 1 -0.01 0.00 0.00 0.09 -0.12 0.05 -0.18 0.25 -0.14 6 1 0.02 -0.01 -0.02 -0.07 0.06 0.14 0.11 -0.11 -0.12 7 1 -0.01 0.00 0.01 -0.12 0.00 0.13 -0.20 -0.12 0.27 8 1 0.00 0.00 0.00 -0.01 -0.08 -0.06 0.18 0.30 0.12 9 6 0.00 0.00 0.00 0.02 -0.02 0.00 -0.13 0.00 -0.01 10 1 -0.01 0.00 -0.01 0.11 -0.16 0.08 -0.19 0.03 -0.23 11 1 0.01 0.01 0.00 0.01 -0.06 0.02 -0.04 0.28 -0.12 12 6 0.00 0.00 0.00 -0.05 0.01 -0.02 0.12 0.02 0.00 13 1 0.00 -0.01 0.01 -0.02 0.07 -0.05 0.22 0.18 0.26 14 1 -0.01 0.01 0.00 -0.04 -0.12 -0.06 -0.03 0.23 0.06 15 6 -0.02 0.03 -0.01 0.16 0.01 0.13 0.05 -0.03 0.05 16 6 0.01 0.01 0.02 0.02 -0.03 0.00 -0.03 0.02 0.01 17 6 -0.01 0.00 -0.03 -0.02 0.03 -0.03 0.00 0.02 -0.05 18 1 0.00 0.76 -0.05 0.11 0.15 0.09 0.06 -0.02 0.04 19 1 0.19 0.16 0.06 -0.30 -0.37 -0.16 -0.03 -0.09 -0.09 20 1 -0.13 0.04 -0.01 -0.43 0.42 -0.26 -0.27 0.01 0.06 21 1 -0.02 -0.56 -0.01 0.14 -0.03 0.15 0.04 0.04 0.04 22 8 0.05 -0.03 -0.01 -0.03 -0.05 -0.02 0.01 -0.02 0.01 23 8 -0.03 -0.03 0.02 -0.06 0.04 -0.04 -0.02 0.03 -0.02 31 32 33 A A A Frequencies -- 1070.3812 1091.8361 1112.0834 Red. masses -- 3.7243 2.7069 1.6578 Frc consts -- 2.5141 1.9012 1.2080 IR Inten -- 2.7770 24.7808 13.8064 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.02 0.00 0.02 0.06 0.08 2 6 -0.01 -0.01 0.01 0.02 0.00 0.02 0.01 0.09 0.01 3 6 0.04 -0.01 -0.01 0.04 0.00 0.01 0.01 -0.08 0.01 4 6 0.00 0.00 0.02 0.00 -0.02 0.00 0.03 -0.05 0.08 5 1 -0.03 0.07 -0.05 0.01 -0.03 0.04 0.07 0.01 0.09 6 1 0.01 0.00 0.04 -0.06 0.00 0.01 -0.14 0.04 -0.35 7 1 -0.12 -0.03 0.03 -0.15 -0.03 0.09 -0.11 -0.08 -0.39 8 1 0.05 0.10 0.06 0.02 0.03 0.02 0.06 -0.02 0.08 9 6 -0.04 -0.01 -0.02 -0.02 -0.01 -0.03 -0.01 0.06 -0.06 10 1 -0.01 -0.04 0.00 0.19 -0.34 0.14 0.14 -0.19 0.09 11 1 -0.05 0.05 -0.04 -0.13 0.18 -0.11 -0.28 0.32 -0.18 12 6 0.02 0.01 0.00 -0.02 0.01 -0.04 -0.02 -0.06 -0.05 13 1 0.08 0.14 0.05 0.18 0.38 0.15 0.11 0.20 0.06 14 1 -0.01 0.00 0.00 -0.13 -0.20 -0.11 -0.25 -0.39 -0.17 15 6 0.00 0.19 -0.02 -0.10 -0.06 -0.11 0.01 0.01 0.02 16 6 -0.11 -0.04 -0.14 0.16 -0.02 0.15 -0.04 0.00 -0.04 17 6 0.21 0.01 0.21 0.09 0.05 0.06 -0.04 -0.01 -0.02 18 1 -0.05 -0.02 -0.01 -0.23 0.02 -0.11 0.06 -0.01 0.02 19 1 -0.43 -0.11 0.01 0.09 -0.31 -0.09 0.03 0.09 0.01 20 1 0.33 0.33 -0.21 -0.13 0.29 -0.08 0.06 -0.09 0.02 21 1 0.02 -0.48 0.05 -0.09 0.12 -0.11 0.02 -0.02 0.02 22 8 -0.15 -0.02 -0.12 -0.02 0.14 0.01 0.02 -0.03 0.01 23 8 0.08 -0.08 0.10 -0.08 -0.13 -0.04 0.02 0.03 0.01 34 35 36 A A A Frequencies -- 1140.8140 1141.6150 1168.3849 Red. masses -- 1.1157 1.4073 2.5524 Frc consts -- 0.8555 1.0806 2.0529 IR Inten -- 1.6089 12.3490 202.4872 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.01 0.01 2 6 -0.02 0.00 0.01 -0.06 -0.05 0.02 0.00 0.01 -0.01 3 6 0.02 0.00 0.00 -0.07 0.05 0.02 0.01 -0.01 -0.01 4 6 0.00 -0.01 0.00 0.00 0.03 -0.04 0.00 -0.01 0.01 5 1 0.00 -0.04 0.02 -0.09 0.11 -0.10 0.00 0.10 -0.05 6 1 -0.06 -0.01 -0.10 0.23 -0.04 0.26 -0.04 0.01 -0.06 7 1 0.05 0.00 0.07 0.25 0.09 0.27 -0.06 -0.02 -0.08 8 1 0.00 0.00 0.00 -0.09 -0.14 -0.10 0.01 -0.09 -0.04 9 6 0.03 0.00 -0.06 0.06 -0.04 0.00 -0.01 -0.02 0.00 10 1 -0.20 0.48 -0.12 0.24 -0.29 0.22 -0.01 0.01 0.02 11 1 0.12 -0.42 0.14 -0.13 0.22 -0.11 0.04 -0.04 0.01 12 6 -0.03 0.00 0.06 0.04 0.04 0.00 -0.01 0.02 0.00 13 1 0.16 0.52 0.09 0.20 0.35 0.19 0.00 0.00 0.03 14 1 -0.05 -0.40 -0.08 -0.10 -0.27 -0.10 0.04 0.03 0.01 15 6 0.00 0.00 0.00 0.01 0.01 0.01 0.12 0.00 0.10 16 6 0.00 0.00 0.00 -0.05 -0.01 -0.01 0.08 0.01 0.08 17 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.09 -0.02 0.07 18 1 0.00 0.01 0.00 0.04 -0.01 0.01 -0.09 -0.01 0.03 19 1 0.01 -0.01 -0.01 0.14 0.07 -0.02 0.53 0.45 0.22 20 1 -0.01 -0.02 0.02 0.21 -0.05 -0.04 0.39 -0.30 0.22 21 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.03 0.01 -0.07 22 8 0.00 0.00 0.00 0.01 -0.03 0.00 -0.13 -0.04 -0.10 23 8 0.00 0.00 0.00 0.02 0.03 0.00 -0.14 0.03 -0.11 37 38 39 A A A Frequencies -- 1171.2737 1185.6041 1193.8850 Red. masses -- 1.2190 1.0375 1.3336 Frc consts -- 0.9853 0.8593 1.1199 IR Inten -- 5.0073 0.3402 5.1135 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.05 -0.01 -0.01 0.01 0.00 0.00 0.00 2 6 -0.01 0.03 -0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 3 6 -0.01 -0.04 -0.03 0.01 0.01 0.02 0.00 -0.01 0.00 4 6 0.01 -0.02 0.05 0.01 -0.01 0.00 0.00 0.00 0.00 5 1 -0.10 0.58 -0.33 0.07 -0.29 0.17 0.00 0.02 -0.02 6 1 -0.01 0.04 0.00 -0.29 -0.02 -0.47 0.00 -0.01 -0.01 7 1 -0.02 -0.05 0.00 0.32 0.04 0.51 -0.01 -0.01 0.01 8 1 -0.03 -0.61 -0.28 -0.03 -0.31 -0.15 0.00 0.04 0.02 9 6 0.02 -0.05 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 10 1 -0.08 0.11 -0.08 -0.05 0.08 -0.01 0.01 0.00 0.02 11 1 -0.02 0.02 -0.01 -0.07 0.21 -0.08 0.01 0.02 -0.01 12 6 0.01 0.05 0.02 0.02 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 -0.07 -0.06 0.01 0.01 -0.02 -0.01 0.00 -0.02 14 1 -0.03 -0.06 -0.02 0.00 0.14 0.04 -0.01 0.02 0.00 15 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.04 0.01 16 6 0.01 0.01 0.00 0.00 0.00 0.00 0.06 0.06 0.04 17 6 0.01 0.00 -0.01 0.01 0.00 0.00 -0.05 0.05 -0.04 18 1 -0.02 0.01 -0.01 0.00 -0.01 0.00 -0.02 0.42 -0.02 19 1 -0.11 -0.06 0.00 -0.03 0.00 0.01 -0.35 -0.39 -0.16 20 1 -0.12 0.03 0.01 0.03 0.00 -0.01 0.41 -0.39 0.23 21 1 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.34 -0.03 22 8 0.00 0.01 0.01 -0.01 0.00 0.00 -0.03 -0.06 -0.04 23 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 -0.05 0.03 40 41 42 A A A Frequencies -- 1199.3311 1270.4491 1274.9652 Red. masses -- 1.1160 1.1137 1.8122 Frc consts -- 0.9458 1.0591 1.7356 IR Inten -- 3.0579 15.6663 1.5410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.03 0.04 0.02 3 6 0.00 0.01 0.02 0.00 0.00 -0.01 0.04 -0.04 0.03 4 6 -0.01 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 5 1 -0.02 0.05 -0.03 0.00 -0.01 0.01 -0.04 0.19 -0.14 6 1 -0.23 -0.02 -0.32 -0.05 -0.01 -0.07 0.22 0.04 0.26 7 1 -0.18 -0.02 -0.21 0.03 0.00 0.05 0.22 0.00 0.23 8 1 -0.02 -0.12 -0.06 0.00 0.01 0.01 -0.02 -0.21 -0.13 9 6 0.00 -0.04 0.00 0.04 0.03 0.03 -0.04 0.18 -0.02 10 1 0.19 -0.32 0.17 -0.07 -0.20 -0.39 0.04 -0.33 -0.25 11 1 0.23 -0.31 0.13 -0.41 -0.16 0.08 -0.20 -0.36 0.17 12 6 0.00 0.04 -0.01 -0.05 0.04 -0.04 -0.02 -0.17 -0.01 13 1 0.15 0.33 0.14 0.07 -0.22 0.49 0.03 0.22 -0.18 14 1 0.21 0.41 0.13 0.50 -0.20 -0.07 -0.13 0.30 0.11 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 17 6 -0.03 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 18 1 0.03 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 -0.01 19 1 0.04 0.00 -0.02 -0.02 -0.01 0.00 0.05 0.01 0.00 20 1 0.07 0.00 -0.03 0.01 -0.01 0.00 0.06 -0.01 0.00 21 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 -0.07 22 8 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1284.7452 1287.2560 1300.7938 Red. masses -- 1.2955 1.1190 1.4625 Frc consts -- 1.2599 1.0925 1.4580 IR Inten -- 41.4265 1.0658 6.8378 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.04 -0.02 2 6 0.02 0.03 0.01 0.00 0.00 0.00 -0.04 -0.02 -0.05 3 6 0.03 -0.02 0.02 0.00 0.00 0.00 0.04 -0.01 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 5 1 -0.02 0.09 -0.06 -0.01 0.01 -0.01 0.06 -0.29 0.18 6 1 0.11 0.03 0.14 0.00 0.00 0.00 0.13 0.01 0.21 7 1 0.09 -0.01 0.10 0.00 0.00 0.01 -0.13 -0.02 -0.22 8 1 -0.01 -0.12 -0.07 -0.01 -0.01 0.00 -0.03 -0.29 -0.16 9 6 -0.08 0.05 -0.05 0.00 0.00 0.00 0.00 -0.02 0.00 10 1 0.09 0.22 0.43 -0.01 -0.03 -0.06 -0.06 0.08 -0.07 11 1 0.48 0.17 -0.06 -0.06 -0.03 0.01 -0.10 0.08 -0.05 12 6 -0.06 -0.07 -0.04 0.00 0.00 0.00 0.00 -0.02 0.01 13 1 0.07 -0.16 0.39 -0.01 0.02 -0.06 0.05 0.10 0.05 14 1 0.43 -0.11 -0.02 -0.06 0.02 0.01 0.08 0.09 0.04 15 6 -0.01 0.00 -0.01 -0.06 -0.01 -0.05 0.00 -0.10 0.00 16 6 0.00 0.00 0.00 0.02 0.00 0.02 -0.05 -0.03 -0.04 17 6 0.00 0.00 0.00 0.02 0.00 0.01 0.05 -0.04 0.03 18 1 0.08 0.00 0.01 0.70 0.02 0.08 -0.01 0.48 -0.03 19 1 0.00 0.00 0.00 0.04 0.02 0.02 0.07 0.11 0.05 20 1 0.01 0.00 0.00 0.04 -0.02 0.02 -0.09 0.11 -0.07 21 1 0.02 0.00 0.08 0.15 0.05 0.67 -0.01 0.50 -0.02 22 8 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.04 0.03 -0.02 23 8 0.00 0.00 0.00 -0.02 0.00 -0.02 0.04 0.03 0.03 46 47 48 A A A Frequencies -- 1304.6961 1344.7572 1354.5355 Red. masses -- 1.4301 1.8671 3.5944 Frc consts -- 1.4342 1.9894 3.8856 IR Inten -- 5.1749 16.4953 49.4095 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.03 0.00 0.03 -0.01 0.03 -0.08 0.06 2 6 0.04 0.02 0.05 -0.04 -0.06 -0.04 -0.13 0.04 -0.07 3 6 -0.05 0.01 -0.06 0.06 -0.04 0.06 -0.13 -0.07 -0.06 4 6 0.00 -0.05 -0.03 0.00 0.02 0.00 0.02 0.11 0.07 5 1 -0.07 0.34 -0.22 0.03 -0.17 0.11 0.08 -0.14 0.07 6 1 -0.17 0.00 -0.26 -0.05 -0.03 -0.01 0.15 0.00 -0.05 7 1 0.18 0.03 0.26 0.01 -0.03 -0.02 0.22 0.00 -0.09 8 1 0.04 0.35 0.19 -0.02 -0.19 -0.11 0.06 0.07 0.03 9 6 -0.01 0.03 0.00 -0.11 0.09 -0.09 0.02 0.04 0.00 10 1 0.08 -0.11 0.08 0.18 -0.35 0.11 0.20 -0.24 0.19 11 1 0.14 -0.12 0.06 0.16 -0.39 0.15 0.17 -0.20 0.09 12 6 0.00 0.02 -0.01 0.10 0.13 0.08 0.04 -0.02 0.01 13 1 -0.06 -0.12 -0.05 -0.17 -0.42 -0.10 0.13 0.19 0.13 14 1 -0.09 -0.13 -0.05 -0.15 -0.45 -0.13 0.10 0.12 0.05 15 6 0.00 -0.08 0.00 0.00 0.00 0.00 0.02 0.01 0.01 16 6 -0.04 -0.03 -0.03 0.00 -0.01 0.00 0.08 0.26 -0.03 17 6 0.04 -0.03 0.03 -0.01 0.01 0.00 0.09 -0.26 -0.01 18 1 -0.01 0.37 -0.02 0.00 -0.01 0.00 0.01 -0.02 0.01 19 1 0.08 0.11 0.05 0.01 -0.02 -0.01 -0.38 0.03 -0.02 20 1 -0.10 0.10 -0.06 0.03 -0.01 0.01 -0.42 -0.10 0.02 21 1 -0.01 0.39 -0.02 0.00 -0.01 0.00 0.03 -0.02 0.04 22 8 -0.03 0.02 -0.02 0.00 0.00 0.00 -0.02 0.03 0.00 23 8 0.03 0.03 0.02 0.00 0.00 0.00 -0.03 -0.03 0.00 49 50 51 A A A Frequencies -- 1444.3170 1542.8157 1561.7511 Red. masses -- 3.7746 8.3421 7.5222 Frc consts -- 4.6392 11.6991 10.8098 IR Inten -- 12.3726 12.2991 7.4220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.17 -0.10 -0.02 0.41 -0.05 0.13 -0.25 0.36 2 6 0.11 -0.02 0.21 0.02 -0.07 -0.01 -0.19 0.15 -0.36 3 6 0.11 0.06 0.23 0.08 0.15 0.14 0.12 0.12 0.27 4 6 -0.05 0.14 -0.14 -0.03 -0.50 -0.17 -0.09 -0.10 -0.26 5 1 -0.11 0.19 -0.30 -0.02 0.10 0.12 0.02 0.32 -0.10 6 1 -0.17 -0.09 -0.35 0.14 0.00 0.26 0.07 0.15 0.03 7 1 -0.17 0.05 -0.38 0.08 0.09 0.22 -0.11 0.10 -0.11 8 1 -0.09 -0.16 -0.27 -0.02 0.08 0.15 -0.02 0.34 0.06 9 6 -0.03 -0.02 -0.03 -0.01 -0.02 -0.01 -0.03 -0.01 -0.04 10 1 -0.07 0.10 -0.07 -0.07 0.08 -0.07 -0.02 0.02 -0.03 11 1 -0.19 0.16 -0.08 -0.11 0.08 -0.03 -0.14 0.07 -0.04 12 6 -0.03 0.01 -0.04 0.00 0.02 0.01 0.04 -0.01 0.05 13 1 -0.05 -0.10 -0.06 -0.04 -0.06 -0.04 0.05 0.09 0.08 14 1 -0.15 -0.15 -0.07 -0.02 -0.03 0.00 0.18 0.14 0.05 15 6 0.01 0.00 0.01 0.02 0.00 0.01 0.00 0.00 0.00 16 6 0.01 0.13 -0.01 -0.02 0.28 0.00 0.02 -0.06 0.00 17 6 0.00 -0.13 0.00 -0.03 -0.28 0.03 -0.01 0.05 -0.01 18 1 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 19 1 -0.07 0.02 -0.07 -0.07 0.04 -0.19 -0.04 0.00 0.08 20 1 -0.05 -0.03 -0.07 -0.03 -0.04 -0.19 0.06 0.02 0.00 21 1 0.01 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 22 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2653.7169 2661.8047 2676.0634 Red. masses -- 1.0785 1.0948 1.0894 Frc consts -- 4.4750 4.5701 4.5967 IR Inten -- 1.4779 24.2565 68.3099 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 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 0.05 10 1 -0.44 -0.18 0.18 0.00 0.00 0.00 0.49 0.20 -0.20 11 1 0.00 0.18 0.40 0.00 0.00 0.00 0.00 -0.20 -0.44 12 6 -0.04 0.00 0.05 0.00 0.00 0.00 -0.04 0.00 0.04 13 1 0.51 -0.18 -0.15 0.00 0.00 0.00 0.47 -0.16 -0.14 14 1 0.00 0.15 -0.46 0.00 0.00 0.00 0.00 0.14 -0.40 15 6 0.00 0.00 0.00 0.05 0.00 -0.07 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.09 0.04 0.78 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 21 1 0.00 0.00 0.00 -0.60 0.00 0.14 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2700.0893 2735.0110 2737.5352 Red. masses -- 1.0406 1.0722 1.0514 Frc consts -- 4.4698 4.7256 4.6423 IR Inten -- 32.5686 4.5242 17.6433 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 -0.01 0.00 -0.01 -0.01 -0.01 3 6 0.00 0.00 0.00 0.01 -0.06 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.03 -0.04 -0.05 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.02 0.18 -0.03 0.01 0.05 -0.01 7 1 0.00 0.00 0.00 -0.13 0.76 0.03 0.01 -0.07 0.00 8 1 0.00 0.00 -0.01 0.06 -0.07 0.11 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.02 0.01 10 1 0.00 0.00 0.00 -0.08 -0.03 0.04 -0.20 -0.08 0.10 11 1 0.00 0.00 0.01 0.01 -0.04 -0.09 0.01 -0.10 -0.24 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.03 13 1 0.00 0.00 0.00 0.03 -0.01 -0.01 0.54 -0.18 -0.20 14 1 0.00 0.00 0.01 0.00 -0.01 0.04 -0.05 -0.21 0.67 15 6 -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.01 0.03 0.03 0.00 0.00 0.00 18 1 -0.11 0.03 0.61 0.00 0.00 0.01 0.00 0.00 0.00 19 1 0.01 -0.01 0.01 0.05 -0.10 0.12 -0.02 0.03 -0.03 20 1 0.01 0.02 0.02 -0.13 -0.36 -0.38 0.02 0.05 0.06 21 1 0.75 0.00 -0.21 0.01 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2739.2712 2742.7065 2744.2207 Red. masses -- 1.0506 1.0699 1.0727 Frc consts -- 4.6448 4.7418 4.7595 IR Inten -- 29.1211 174.9047 28.7305 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.01 3 6 -0.01 0.01 0.00 0.01 -0.04 -0.01 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 5 1 0.00 0.00 0.00 0.01 0.02 0.03 -0.09 -0.14 -0.19 6 1 0.01 0.05 -0.01 0.01 0.06 -0.01 0.10 0.84 -0.13 7 1 0.02 -0.14 0.00 -0.09 0.55 0.02 0.03 -0.17 -0.01 8 1 0.00 0.00 0.00 0.05 -0.06 0.09 0.02 -0.02 0.03 9 6 -0.03 -0.03 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 10 1 0.48 0.18 -0.23 0.18 0.07 -0.09 0.00 0.00 0.00 11 1 -0.04 0.25 0.60 -0.01 0.10 0.25 0.00 0.00 0.00 12 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.20 -0.07 -0.08 0.06 -0.02 -0.02 -0.03 0.01 0.01 14 1 -0.02 -0.08 0.25 -0.01 -0.02 0.07 0.00 0.02 -0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.02 -0.02 17 6 0.01 0.02 0.02 -0.01 -0.04 -0.03 0.00 -0.01 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 1 0.01 -0.03 0.03 -0.08 0.15 -0.17 0.11 -0.21 0.25 20 1 -0.08 -0.22 -0.24 0.17 0.46 0.49 0.05 0.13 0.13 21 1 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 2753.7641 2758.1138 2769.2343 Red. masses -- 1.0775 1.0700 1.0779 Frc consts -- 4.8140 4.7958 4.8703 IR Inten -- 199.2264 80.4481 62.2881 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.03 -0.04 -0.02 -0.02 -0.04 2 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.01 0.02 -0.03 0.03 -0.02 0.03 -0.05 5 1 -0.08 -0.12 -0.17 0.26 0.41 0.55 0.21 0.33 0.43 6 1 0.04 0.33 -0.05 0.03 0.26 -0.04 0.02 0.18 -0.03 7 1 0.01 -0.05 0.00 -0.02 0.09 0.00 0.03 -0.15 -0.01 8 1 -0.05 0.06 -0.11 -0.25 0.29 -0.49 0.30 -0.35 0.59 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.01 0.01 -0.01 0.00 0.00 -0.02 -0.01 0.01 11 1 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.00 -0.01 -0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.01 0.01 0.00 0.00 0.00 -0.02 0.01 0.01 14 1 0.00 0.02 -0.06 0.00 0.00 -0.01 0.00 0.01 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 -0.05 0.05 0.00 0.00 0.00 0.00 -0.01 0.01 17 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 1 -0.28 0.53 -0.63 0.01 -0.01 0.01 -0.05 0.10 -0.11 20 1 -0.05 -0.15 -0.16 -0.01 -0.02 -0.02 -0.02 -0.05 -0.06 21 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 925.011421677.945881820.69805 X 0.99942 0.00165 0.03393 Y -0.00193 0.99996 0.00844 Z -0.03392 -0.00850 0.99939 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09364 0.05162 0.04757 Rotational constants (GHZ): 1.95105 1.07557 0.99124 2 imaginary frequencies ignored. Zero-point vibrational energy 467899.5 (Joules/Mol) 111.83067 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.55 230.88 259.79 294.48 337.38 (Kelvin) 390.19 519.38 647.29 764.58 768.10 827.13 1002.51 1094.99 1112.23 1141.24 1182.73 1220.65 1259.00 1338.59 1368.11 1381.05 1392.36 1428.27 1433.46 1447.38 1496.39 1501.14 1512.53 1540.04 1570.91 1600.04 1641.37 1642.53 1681.04 1685.20 1705.82 1717.73 1725.57 1827.89 1834.39 1848.46 1852.07 1871.55 1877.16 1934.80 1948.87 2078.05 2219.76 2247.01 3818.10 3829.74 3850.25 3884.82 3935.07 3938.70 3941.20 3946.14 3948.32 3962.05 3968.31 3984.31 Zero-point correction= 0.178214 (Hartree/Particle) Thermal correction to Energy= 0.186973 Thermal correction to Enthalpy= 0.187917 Thermal correction to Gibbs Free Energy= 0.144635 Sum of electronic and zero-point Energies= 0.171603 Sum of electronic and thermal Energies= 0.180363 Sum of electronic and thermal Enthalpies= 0.181307 Sum of electronic and thermal Free Energies= 0.138024 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 117.327 35.705 91.096 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.426 Vibrational 115.550 29.743 20.702 Vibration 1 0.604 1.950 3.486 Vibration 2 0.622 1.891 2.544 Vibration 3 0.630 1.866 2.323 Vibration 4 0.640 1.833 2.091 Vibration 5 0.654 1.788 1.844 Vibration 6 0.675 1.726 1.589 Vibration 7 0.735 1.553 1.118 Vibration 8 0.809 1.361 0.796 Vibration 9 0.886 1.181 0.584 Vibration 10 0.889 1.175 0.579 Vibration 11 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.297031D-66 -66.527198 -153.184534 Total V=0 0.278713D+16 15.445157 35.563788 Vib (Bot) 0.669568D-80 -80.174205 -184.607930 Vib (Bot) 1 0.208671D+01 0.319463 0.735590 Vib (Bot) 2 0.125963D+01 0.100243 0.230817 Vib (Bot) 3 0.111213D+01 0.046155 0.106275 Vib (Bot) 4 0.972462D+00 -0.012127 -0.027925 Vib (Bot) 5 0.838285D+00 -0.076609 -0.176398 Vib (Bot) 6 0.712202D+00 -0.147397 -0.339394 Vib (Bot) 7 0.507417D+00 -0.294635 -0.678422 Vib (Bot) 8 0.381212D+00 -0.418834 -0.964400 Vib (Bot) 9 0.300558D+00 -0.522072 -1.202114 Vib (Bot) 10 0.298494D+00 -0.525065 -1.209006 Vib (Bot) 11 0.266422D+00 -0.574429 -1.322673 Vib (V=0) 0.628275D+02 1.798150 4.140392 Vib (V=0) 1 0.264578D+01 0.422554 0.972966 Vib (V=0) 2 0.185524D+01 0.268399 0.618012 Vib (V=0) 3 0.171936D+01 0.235366 0.541950 Vib (V=0) 4 0.159347D+01 0.202345 0.465915 Vib (V=0) 5 0.147607D+01 0.169108 0.389386 Vib (V=0) 6 0.137019D+01 0.136781 0.314950 Vib (V=0) 7 0.121237D+01 0.083635 0.192578 Vib (V=0) 8 0.112875D+01 0.052596 0.121108 Vib (V=0) 9 0.108338D+01 0.034782 0.080088 Vib (V=0) 10 0.108232D+01 0.034356 0.079108 Vib (V=0) 11 0.106655D+01 0.027982 0.064431 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.601766D+06 5.779428 13.307625 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010896 -0.000012287 -0.000000142 2 6 -0.004490260 0.003427015 -0.013789512 3 6 0.000093848 -0.004586517 -0.014652221 4 6 -0.000007160 0.000002077 0.000016862 5 1 0.000002435 0.000005887 -0.000006675 6 1 0.000023180 -0.000022204 0.000017294 7 1 0.000006129 0.000016819 0.000004248 8 1 0.000007495 0.000000509 -0.000010295 9 6 -0.000019100 0.000084301 0.000054155 10 1 -0.000027439 -0.000031005 -0.000000904 11 1 0.000006250 -0.000013741 -0.000043224 12 6 0.000056168 -0.000070626 0.000031570 13 1 -0.000014474 -0.000000068 -0.000004325 14 1 -0.000031162 0.000025579 -0.000023284 15 6 0.000046979 0.000002779 0.000013289 16 6 0.004484492 -0.003317643 0.013836481 17 6 -0.000117120 0.004523923 0.014626233 18 1 -0.000012791 -0.000006489 -0.000006754 19 1 0.000010814 -0.000034215 -0.000065086 20 1 0.000035045 0.000025143 0.000022262 21 1 -0.000024519 -0.000013906 -0.000009406 22 8 0.000009621 -0.000000042 -0.000014055 23 8 -0.000027532 -0.000005289 0.000003488 ------------------------------------------------------------------- Cartesian Forces: Max 0.014652221 RMS 0.003641155 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014401897 RMS 0.001832197 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00127 0.00489 0.00520 0.00532 0.00995 Eigenvalues --- 0.01302 0.01463 0.01692 0.02007 0.02305 Eigenvalues --- 0.02354 0.02814 0.02899 0.03025 0.03127 Eigenvalues --- 0.03651 0.04568 0.05250 0.05679 0.05813 Eigenvalues --- 0.06582 0.06803 0.07216 0.07396 0.08008 Eigenvalues --- 0.08801 0.09135 0.09283 0.09582 0.10243 Eigenvalues --- 0.10591 0.11669 0.13930 0.15636 0.16882 Eigenvalues --- 0.17530 0.21926 0.23148 0.24209 0.24614 Eigenvalues --- 0.24728 0.25198 0.25567 0.25920 0.26286 Eigenvalues --- 0.26599 0.26645 0.27884 0.28065 0.29635 Eigenvalues --- 0.31741 0.32025 0.32463 0.34373 0.34550 Eigenvalues --- 0.37743 0.41036 0.42206 0.48810 0.51689 Eigenvalues --- 0.621761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 67.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00160200 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64373 -0.00001 0.00000 0.00006 0.00006 2.64379 R2 2.63216 -0.00002 0.00000 -0.00004 -0.00004 2.63212 R3 2.05340 -0.00001 0.00000 -0.00002 -0.00002 2.05337 R4 2.05356 0.00003 0.00000 0.00013 0.00013 2.05369 R5 2.84915 0.00005 0.00000 -0.00004 -0.00004 2.84911 R6 4.15740 -0.01404 0.00000 0.00000 0.00000 4.15740 R7 2.66083 0.00000 0.00000 0.00005 0.00005 2.66089 R8 2.06059 0.00001 0.00000 0.00004 0.00004 2.06063 R9 2.85975 0.00011 0.00000 -0.00006 -0.00006 2.85970 R10 3.86776 -0.01440 0.00000 0.00000 0.00000 3.86776 R11 2.05038 -0.00001 0.00000 -0.00005 -0.00005 2.05033 R12 2.09893 -0.00002 0.00000 -0.00011 -0.00011 2.09881 R13 2.08884 -0.00044 0.00000 0.00006 0.00006 2.08890 R14 2.91599 -0.00004 0.00000 0.00021 0.00021 2.91620 R15 4.52014 -0.00070 0.00000 -0.00054 -0.00054 4.51960 R16 2.09991 -0.00001 0.00000 -0.00013 -0.00013 2.09979 R17 2.09008 -0.00045 0.00000 0.00002 0.00002 2.09010 R18 4.47592 -0.00063 0.00000 0.00093 0.00093 4.47685 R19 2.07479 0.00000 0.00000 0.00002 0.00002 2.07481 R20 2.07319 0.00002 0.00000 0.00009 0.00009 2.07328 R21 2.73895 -0.00004 0.00000 0.00002 0.00002 2.73897 R22 2.75029 -0.00006 0.00000 -0.00013 -0.00013 2.75017 R23 2.67543 0.00014 0.00000 0.00003 0.00003 2.67546 R24 2.02494 0.00009 0.00000 0.00016 0.00016 2.02510 R25 2.65290 0.00004 0.00000 0.00016 0.00016 2.65306 R26 2.03606 0.00013 0.00000 0.00008 0.00008 2.03614 R27 2.68002 0.00002 0.00000 -0.00008 -0.00008 2.67994 A1 2.06214 -0.00001 0.00000 0.00002 0.00002 2.06216 A2 2.10140 0.00000 0.00000 -0.00006 -0.00006 2.10134 A3 2.10795 0.00001 0.00000 0.00002 0.00002 2.10797 A4 2.09712 -0.00002 0.00000 -0.00013 -0.00013 2.09699 A5 2.09157 0.00004 0.00000 0.00034 0.00034 2.09191 A6 2.02360 -0.00002 0.00000 -0.00026 -0.00026 2.02333 A7 2.07994 -0.00001 0.00000 0.00008 0.00008 2.08002 A8 2.06821 0.00002 0.00000 -0.00023 -0.00023 2.06798 A9 2.01407 -0.00001 0.00000 -0.00009 -0.00009 2.01398 A10 2.05482 0.00000 0.00000 -0.00006 -0.00006 2.05475 A11 2.11397 0.00000 0.00000 0.00007 0.00007 2.11403 A12 2.10103 -0.00001 0.00000 0.00000 0.00000 2.10103 A13 1.88276 0.00044 0.00000 -0.00018 -0.00018 1.88258 A14 1.93732 -0.00060 0.00000 0.00001 0.00001 1.93733 A15 1.96521 -0.00002 0.00000 -0.00014 -0.00014 1.96507 A16 1.83989 0.00012 0.00000 0.00069 0.00069 1.84057 A17 1.90663 -0.00029 0.00000 0.00001 0.00002 1.90665 A18 1.92700 0.00037 0.00000 -0.00034 -0.00034 1.92666 A19 1.69008 -0.00264 0.00000 -0.00059 -0.00060 1.68949 A20 1.96789 0.00000 0.00000 -0.00003 -0.00003 1.96787 A21 1.88424 0.00042 0.00000 0.00018 0.00018 1.88442 A22 1.93534 -0.00059 0.00000 -0.00013 -0.00013 1.93521 A23 1.90609 -0.00030 0.00000 0.00005 0.00005 1.90614 A24 1.92702 0.00035 0.00000 -0.00043 -0.00043 1.92659 A25 1.83796 0.00014 0.00000 0.00041 0.00041 1.83837 A26 1.70842 -0.00262 0.00000 0.00137 0.00137 1.70980 A27 2.03134 -0.00002 0.00000 -0.00033 -0.00033 2.03101 A28 1.90358 0.00003 0.00000 0.00012 0.00012 1.90370 A29 1.89384 0.00003 0.00000 0.00006 0.00006 1.89390 A30 1.88536 0.00000 0.00000 0.00001 0.00001 1.88537 A31 1.88389 -0.00001 0.00000 0.00017 0.00017 1.88406 A32 1.85844 -0.00003 0.00000 -0.00001 -0.00001 1.85843 A33 2.29210 0.00008 0.00000 0.00012 0.00012 2.29222 A34 1.90875 -0.00006 0.00000 -0.00014 -0.00014 1.90861 A35 1.95661 -0.00011 0.00000 -0.00056 -0.00056 1.95604 A36 2.24665 -0.00004 0.00000 -0.00013 -0.00013 2.24652 A37 1.89021 -0.00005 0.00000 0.00005 0.00005 1.89026 A38 1.93058 -0.00005 0.00000 0.00036 0.00036 1.93094 A39 1.76968 -0.00058 0.00000 -0.00242 -0.00242 1.76726 A40 1.71138 -0.00057 0.00000 0.00156 0.00156 1.71294 A41 1.87331 0.00007 0.00000 -0.00006 -0.00006 1.87325 A42 1.87307 0.00007 0.00000 0.00008 0.00008 1.87315 D1 -2.93117 -0.00002 0.00000 -0.00049 -0.00049 -2.93167 D2 0.62189 -0.00002 0.00000 -0.00029 -0.00029 0.62160 D3 0.04801 -0.00001 0.00000 -0.00066 -0.00066 0.04735 D4 -2.68211 -0.00001 0.00000 -0.00046 -0.00046 -2.68257 D5 0.02409 0.00000 0.00000 -0.00053 -0.00053 0.02356 D6 2.99133 0.00001 0.00000 -0.00051 -0.00051 2.99082 D7 -2.95446 -0.00001 0.00000 -0.00035 -0.00035 -2.95482 D8 0.01278 0.00000 0.00000 -0.00034 -0.00034 0.01244 D9 -0.57939 0.00003 0.00000 0.00200 0.00200 -0.57739 D10 1.52777 -0.00006 0.00000 0.00217 0.00217 1.52994 D11 -2.75037 0.00003 0.00000 0.00270 0.00270 -2.74768 D12 2.95696 0.00003 0.00000 0.00218 0.00217 2.95913 D13 -1.21907 -0.00006 0.00000 0.00235 0.00235 -1.21672 D14 0.78597 0.00003 0.00000 0.00287 0.00287 0.78884 D15 2.99660 0.00003 0.00000 0.00022 0.00022 2.99682 D16 0.02801 0.00002 0.00000 0.00020 0.00020 0.02821 D17 -0.67653 0.00002 0.00000 -0.00029 -0.00029 -0.67682 D18 2.63807 0.00001 0.00000 -0.00031 -0.00031 2.63776 D19 -1.44987 0.00008 0.00000 0.00218 0.00218 -1.44769 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 15:28:48 2017.