Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10708. 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 11-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoTSDFT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.63222 -0.66937 1.4799 C 0.89102 -1.40326 0.17235 C 2.03437 -0.77799 -0.57071 C 2.03437 0.77799 -0.5707 C 1.07608 1.40326 0.39937 C 0.63222 0.66938 1.4799 H 0.56654 -1.27776 2.37788 H 0.86865 -2.4965 0.20428 H 2.83849 -1.16974 0.0594 H 2.95451 1.16973 -0.12682 H 1.06104 2.4965 0.43534 H 0.56653 1.27777 2.37787 C -0.68648 -0.66821 -0.94652 C -2.34455 0. 0.28275 C -0.68648 0.6682 -0.94652 H -0.59535 -1.07911 -1.95963 H -3.40497 0. 0.00277 H -2.2432 0.00001 1.37782 H -0.59535 1.0791 -1.95963 O -1.72669 -1.14383 -0.27221 O -1.72669 1.14383 -0.27222 H 1.98437 1.16854 -1.59509 H 2.20426 -1.16852 -1.58215 Add virtual bond connecting atoms C13 and C2 Dist= 3.91D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5216 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3387 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5001 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0939 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.069 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.556 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0941 calculate D2E/DX2 analytically ! ! R9 R(3,23) 1.0974 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5001 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0941 calculate D2E/DX2 analytically ! ! R12 R(4,22) 1.0974 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3795 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0939 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0866 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.3364 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.0971 calculate D2E/DX2 analytically ! ! R18 R(13,20) 1.3278 calculate D2E/DX2 analytically ! ! R19 R(14,17) 1.0968 calculate D2E/DX2 analytically ! ! R20 R(14,18) 1.0997 calculate D2E/DX2 analytically ! ! R21 R(14,20) 1.4135 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(15,19) 1.0971 calculate D2E/DX2 analytically ! ! R24 R(15,21) 1.3278 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.8364 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.7676 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.0471 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 110.748 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 116.9649 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 99.4203 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 116.5252 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 99.5072 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 110.808 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 114.6335 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 97.2183 calculate D2E/DX2 analytically ! ! A12 A(2,3,23) 115.2254 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 110.98 calculate D2E/DX2 analytically ! ! A14 A(4,3,23) 110.8462 calculate D2E/DX2 analytically ! ! A15 A(9,3,23) 106.8328 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 114.6337 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 110.9799 calculate D2E/DX2 analytically ! ! A18 A(3,4,22) 110.8463 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 97.2178 calculate D2E/DX2 analytically ! ! A20 A(5,4,22) 115.2256 calculate D2E/DX2 analytically ! ! A21 A(10,4,22) 106.8329 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 119.3608 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 116.5253 calculate D2E/DX2 analytically ! ! A24 A(6,5,11) 120.0966 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 122.1389 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 124.0472 calculate D2E/DX2 analytically ! ! A27 A(5,6,12) 111.6455 calculate D2E/DX2 analytically ! ! A28 A(2,13,15) 110.8102 calculate D2E/DX2 analytically ! ! A29 A(2,13,16) 107.6377 calculate D2E/DX2 analytically ! ! A30 A(2,13,20) 101.27 calculate D2E/DX2 analytically ! ! A31 A(15,13,16) 111.9964 calculate D2E/DX2 analytically ! ! A32 A(15,13,20) 110.9906 calculate D2E/DX2 analytically ! ! A33 A(16,13,20) 113.5718 calculate D2E/DX2 analytically ! ! A34 A(17,14,18) 110.0783 calculate D2E/DX2 analytically ! ! A35 A(17,14,20) 108.8075 calculate D2E/DX2 analytically ! ! A36 A(17,14,21) 108.8076 calculate D2E/DX2 analytically ! ! A37 A(18,14,20) 110.5276 calculate D2E/DX2 analytically ! ! A38 A(18,14,21) 110.5275 calculate D2E/DX2 analytically ! ! A39 A(20,14,21) 108.0349 calculate D2E/DX2 analytically ! ! A40 A(13,15,19) 111.9965 calculate D2E/DX2 analytically ! ! A41 A(13,15,21) 110.9906 calculate D2E/DX2 analytically ! ! A42 A(19,15,21) 113.5718 calculate D2E/DX2 analytically ! ! A43 A(13,20,14) 104.5937 calculate D2E/DX2 analytically ! ! A44 A(14,21,15) 104.5936 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 44.161 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.0745 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -59.8373 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -129.334 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 7.4305 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 126.6677 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -11.1365 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -172.9881 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 161.8515 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -42.174 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 74.8982 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,23) -172.6237 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -179.1461 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -62.0739 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,23) 50.4043 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,4) 61.7661 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,9) 178.8382 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,23) -68.6836 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,15) 54.1208 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,16) 176.8925 calculate D2E/DX2 analytically ! ! D22 D(1,2,13,20) -63.6858 calculate D2E/DX2 analytically ! ! D23 D(3,2,13,15) -58.9513 calculate D2E/DX2 analytically ! ! D24 D(3,2,13,16) 63.8204 calculate D2E/DX2 analytically ! ! D25 D(3,2,13,20) -176.7579 calculate D2E/DX2 analytically ! ! D26 D(8,2,13,15) 177.8154 calculate D2E/DX2 analytically ! ! D27 D(8,2,13,16) -59.4129 calculate D2E/DX2 analytically ! ! D28 D(8,2,13,20) 60.0088 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 12.33 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 121.2271 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,22) -120.2256 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -96.5677 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 12.3294 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,22) 130.8767 calculate D2E/DX2 analytically ! ! D35 D(23,3,4,5) 144.885 calculate D2E/DX2 analytically ! ! D36 D(23,3,4,10) -106.2178 calculate D2E/DX2 analytically ! ! D37 D(23,3,4,22) 12.3295 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 21.6508 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) 179.147 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,6) -95.421 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,11) 62.0751 calculate D2E/DX2 analytically ! ! D42 D(22,4,5,6) 152.101 calculate D2E/DX2 analytically ! ! D43 D(22,4,5,11) -50.4028 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -23.3317 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 140.5474 calculate D2E/DX2 analytically ! ! D46 D(11,5,6,1) 179.9854 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,12) -16.1355 calculate D2E/DX2 analytically ! ! D48 D(2,13,15,19) 120.2067 calculate D2E/DX2 analytically ! ! D49 D(2,13,15,21) -111.7005 calculate D2E/DX2 analytically ! ! D50 D(16,13,15,19) 0.0 calculate D2E/DX2 analytically ! ! D51 D(16,13,15,21) 128.0928 calculate D2E/DX2 analytically ! ! D52 D(20,13,15,19) -128.0928 calculate D2E/DX2 analytically ! ! D53 D(20,13,15,21) 0.0001 calculate D2E/DX2 analytically ! ! D54 D(2,13,20,14) 112.239 calculate D2E/DX2 analytically ! ! D55 D(15,13,20,14) -5.4366 calculate D2E/DX2 analytically ! ! D56 D(16,13,20,14) -132.672 calculate D2E/DX2 analytically ! ! D57 D(17,14,20,13) 126.6325 calculate D2E/DX2 analytically ! ! D58 D(18,14,20,13) -112.3847 calculate D2E/DX2 analytically ! ! D59 D(21,14,20,13) 8.6591 calculate D2E/DX2 analytically ! ! D60 D(17,14,21,15) -126.6324 calculate D2E/DX2 analytically ! ! D61 D(18,14,21,15) 112.3848 calculate D2E/DX2 analytically ! ! D62 D(20,14,21,15) -8.659 calculate D2E/DX2 analytically ! ! D63 D(13,15,21,14) 5.4365 calculate D2E/DX2 analytically ! ! D64 D(19,15,21,14) 132.6721 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632220 -0.669373 1.479902 2 6 0 0.891023 -1.403256 0.172347 3 6 0 2.034368 -0.777989 -0.570712 4 6 0 2.034372 0.777990 -0.570704 5 6 0 1.076080 1.403257 0.399371 6 6 0 0.632216 0.669376 1.479900 7 1 0 0.566535 -1.277759 2.377877 8 1 0 0.868653 -2.496504 0.204276 9 1 0 2.838495 -1.169741 0.059402 10 1 0 2.954506 1.169731 -0.126825 11 1 0 1.061040 2.496505 0.435339 12 1 0 0.566527 1.277766 2.377872 13 6 0 -0.686480 -0.668206 -0.946519 14 6 0 -2.344550 0.000002 0.282753 15 6 0 -0.686479 0.668197 -0.946524 16 1 0 -0.595351 -1.079111 -1.959626 17 1 0 -3.404968 0.000001 0.002766 18 1 0 -2.243199 0.000006 1.377817 19 1 0 -0.595349 1.079096 -1.959634 20 8 0 -1.726692 -1.143826 -0.272213 21 8 0 -1.726692 1.143826 -0.272220 22 1 0 1.984372 1.168536 -1.595091 23 1 0 2.204260 -1.168522 -1.582154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521598 0.000000 3 C 2.486531 1.500112 0.000000 4 C 2.875043 2.572393 1.555979 0.000000 5 C 2.379149 2.821755 2.572394 1.500109 0.000000 6 C 1.338749 2.464240 2.875049 2.486527 1.379543 7 H 1.086650 2.232801 3.331438 3.882625 3.370752 8 H 2.240877 1.093943 2.216482 3.561152 3.910143 9 H 2.671299 1.964671 1.094136 2.199387 3.137197 10 H 3.369998 3.311756 2.199387 1.094137 1.964663 11 H 3.361217 3.912314 3.561153 2.216481 1.093943 12 H 2.145231 3.486763 3.882632 3.331433 2.046914 13 C 2.761610 2.068979 2.748872 3.104151 3.034633 14 C 3.277558 3.528491 4.528642 4.528644 3.699113 15 C 3.068486 2.833956 3.104142 2.748877 2.336314 16 H 3.674938 2.619100 2.989177 3.506190 3.810604 17 H 4.350733 4.522546 5.524538 5.524541 4.712347 18 H 2.954069 3.639457 4.764412 4.764410 3.734178 19 H 4.049010 3.593984 3.506178 2.989185 2.909238 20 O 2.976488 2.667840 3.790582 4.234156 3.846321 21 O 3.452838 3.679361 4.234152 3.790585 2.893764 22 H 3.829074 3.306564 2.200185 1.097449 2.204080 23 H 3.478023 2.204080 1.097449 2.200182 3.437045 6 7 8 9 10 6 C 0.000000 7 H 2.145230 0.000000 8 H 3.421391 2.510210 0.000000 9 H 3.204346 3.247891 2.379404 0.000000 10 H 2.867917 4.238649 4.231039 2.349739 0.000000 11 H 2.147882 4.273530 5.002053 4.091703 2.379405 12 H 1.086650 2.555525 4.365881 4.065394 3.462314 13 C 3.068484 3.604609 2.661848 3.699846 4.160131 14 C 3.277554 3.807445 4.069812 5.318095 5.442059 15 C 2.761611 4.050733 3.709193 4.100652 3.765662 16 H 4.049008 4.494816 2.972335 3.984468 4.584532 17 H 4.350729 4.800694 4.953481 6.352348 6.467454 18 H 2.954063 3.244597 4.158531 5.378674 5.536094 19 H 3.674940 5.071366 4.428400 4.574392 3.996107 20 O 3.452832 3.507108 2.965231 4.577288 5.223724 21 O 2.976487 4.259810 4.496094 5.128693 4.683527 22 H 3.396036 4.876382 4.232620 2.989049 1.759820 23 H 3.901970 4.286714 2.595903 1.759818 2.854519 11 12 13 14 15 11 H 0.000000 12 H 2.345912 0.000000 13 C 3.870239 4.050729 0.000000 14 C 4.225382 3.807437 2.169518 0.000000 15 C 2.882027 3.604610 1.336404 2.169518 0.000000 16 H 4.611347 5.071363 1.097057 3.041783 2.021823 17 H 5.134674 4.800686 2.955980 1.096758 2.955981 18 H 4.247207 3.244586 2.876181 1.099744 2.876182 19 H 3.238606 4.494818 2.021825 3.041784 1.097057 20 O 4.639406 4.259802 1.327759 1.413534 2.195488 21 O 3.178338 3.507104 2.195491 1.413533 1.327762 22 H 2.595898 4.219793 3.305710 4.861208 2.793640 23 H 4.337010 4.934400 3.001787 5.053217 3.483380 16 17 18 19 20 16 H 0.000000 17 H 3.592967 0.000000 18 H 3.875361 1.800131 0.000000 19 H 2.158208 3.592968 3.875362 0.000000 20 O 2.032605 2.049528 2.073097 3.011430 0.000000 21 O 3.011432 2.049528 2.073096 2.032608 2.287652 22 H 3.440898 5.741394 5.298679 2.606886 4.568263 23 H 2.826359 5.944818 5.468709 3.609999 4.143542 21 22 23 21 O 0.000000 22 H 3.939873 0.000000 23 H 4.745026 2.347416 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 -0.708435 0.496414 1.513519 2 6 0 -0.873273 1.393365 0.295501 3 6 0 -1.980212 0.894841 -0.585689 4 6 0 -2.008618 -0.648582 -0.780905 5 6 0 -1.123078 -1.413915 0.157397 6 6 0 -0.732868 -0.831531 1.345548 7 1 0 -0.686747 0.986720 2.483022 8 1 0 -0.832947 2.473251 0.465596 9 1 0 -2.814117 1.225920 0.040508 10 1 0 -2.961195 -1.068566 -0.444234 11 1 0 -1.130227 -2.503193 0.056731 12 1 0 -0.733386 -1.548181 2.162384 13 6 0 0.756080 0.762514 -0.812610 14 6 0 2.323319 -0.095617 0.417911 15 6 0 0.731686 -0.563104 -0.980290 16 1 0 0.734653 1.298222 -1.769737 17 1 0 3.398710 -0.088171 0.202604 18 1 0 2.155142 -0.228955 1.496509 19 1 0 0.695257 -0.842568 -2.040529 20 8 0 1.761573 1.123791 -0.024316 21 8 0 1.719816 -1.145398 -0.311348 22 1 0 -1.903143 -0.910093 -1.841510 23 1 0 -2.080715 1.412163 -1.548326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9366921 1.0889653 1.0078448 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 662.6935530369 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.12D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.429141772 A.U. after 14 cycles NFock= 14 Conv=0.99D-08 -V/T= 2.0080 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.29D-01 1.57D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.14D-02 3.99D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.62D-04 2.39D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.12D-07 6.68D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.52D-10 2.28D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.96D-13 7.11D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.12D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17084 -19.16398 -10.28129 -10.22963 -10.22600 Alpha occ. eigenvalues -- -10.19686 -10.18749 -10.18081 -10.17953 -10.17248 Alpha occ. eigenvalues -- -10.16718 -1.13034 -1.03084 -0.83477 -0.77594 Alpha occ. eigenvalues -- -0.74099 -0.72702 -0.65618 -0.61077 -0.60291 Alpha occ. eigenvalues -- -0.58674 -0.54030 -0.50937 -0.49550 -0.47147 Alpha occ. eigenvalues -- -0.45354 -0.43774 -0.43075 -0.41002 -0.39998 Alpha occ. eigenvalues -- -0.39133 -0.38749 -0.37743 -0.35997 -0.33546 Alpha occ. eigenvalues -- -0.33339 -0.32173 -0.30867 -0.27652 -0.20461 Alpha occ. eigenvalues -- -0.17342 Alpha virt. eigenvalues -- -0.02266 0.02870 0.08520 0.11131 0.12049 Alpha virt. eigenvalues -- 0.12309 0.13380 0.14376 0.15001 0.15157 Alpha virt. eigenvalues -- 0.16730 0.17092 0.17966 0.19353 0.19793 Alpha virt. eigenvalues -- 0.21032 0.21484 0.23902 0.24742 0.24811 Alpha virt. eigenvalues -- 0.27081 0.31717 0.35595 0.39127 0.44435 Alpha virt. eigenvalues -- 0.46542 0.47914 0.49114 0.50928 0.52333 Alpha virt. eigenvalues -- 0.52874 0.55036 0.56213 0.58064 0.59871 Alpha virt. eigenvalues -- 0.61135 0.63041 0.63402 0.66939 0.67525 Alpha virt. eigenvalues -- 0.68269 0.69389 0.72797 0.74433 0.75408 Alpha virt. eigenvalues -- 0.80309 0.80466 0.81111 0.82878 0.84233 Alpha virt. eigenvalues -- 0.84694 0.85668 0.86684 0.87371 0.87785 Alpha virt. eigenvalues -- 0.87990 0.89340 0.90169 0.92679 0.93058 Alpha virt. eigenvalues -- 0.94275 0.96371 0.96837 1.01626 1.03665 Alpha virt. eigenvalues -- 1.04524 1.07259 1.10525 1.11191 1.12099 Alpha virt. eigenvalues -- 1.17804 1.20229 1.22356 1.24744 1.27948 Alpha virt. eigenvalues -- 1.31119 1.34036 1.37962 1.43739 1.44505 Alpha virt. eigenvalues -- 1.47898 1.52811 1.54452 1.56178 1.63905 Alpha virt. eigenvalues -- 1.64275 1.67259 1.72885 1.76984 1.78035 Alpha virt. eigenvalues -- 1.79363 1.85359 1.85919 1.88123 1.89801 Alpha virt. eigenvalues -- 1.90600 1.92637 1.95354 2.01100 2.02347 Alpha virt. eigenvalues -- 2.03508 2.04777 2.07723 2.09528 2.10936 Alpha virt. eigenvalues -- 2.13211 2.17391 2.20864 2.22017 2.25757 Alpha virt. eigenvalues -- 2.27079 2.29569 2.32668 2.33509 2.36917 Alpha virt. eigenvalues -- 2.38333 2.42837 2.45165 2.48633 2.51560 Alpha virt. eigenvalues -- 2.55443 2.57479 2.58988 2.60516 2.64972 Alpha virt. eigenvalues -- 2.67101 2.67355 2.69252 2.69816 2.73092 Alpha virt. eigenvalues -- 2.79192 2.80998 2.93164 2.94989 2.95336 Alpha virt. eigenvalues -- 3.12016 3.15412 4.07653 4.14887 4.19507 Alpha virt. eigenvalues -- 4.27053 4.31003 4.39219 4.40381 4.45698 Alpha virt. eigenvalues -- 4.52586 4.63620 4.84326 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17084 -19.16398 -10.28129 -10.22963 -10.22600 1 1 C 1S -0.00001 0.00001 -0.00006 -0.00018 0.00006 2 2S -0.00006 0.00000 -0.00014 -0.00031 0.00023 3 2PX -0.00001 0.00005 -0.00007 -0.00003 0.00000 4 2PY 0.00001 0.00003 0.00004 -0.00001 0.00007 5 2PZ 0.00001 -0.00002 0.00002 0.00030 -0.00005 6 3S 0.00068 -0.00042 0.00101 -0.00002 -0.00218 7 3PX 0.00006 -0.00002 0.00008 0.00018 -0.00015 8 3PY -0.00012 0.00027 0.00017 -0.00086 0.00118 9 3PZ -0.00037 0.00015 -0.00055 -0.00022 0.00089 10 4XX -0.00003 0.00005 -0.00011 -0.00015 0.00007 11 4YY -0.00001 0.00004 -0.00005 -0.00015 0.00004 12 4ZZ -0.00001 0.00003 -0.00003 -0.00022 0.00002 13 4XY -0.00001 0.00002 0.00001 -0.00007 0.00003 14 4XZ -0.00001 -0.00002 0.00001 -0.00007 0.00000 15 4YZ 0.00000 0.00000 -0.00003 -0.00001 -0.00005 16 2 C 1S 0.00001 0.00000 0.00006 -0.00006 -0.00001 17 2S 0.00005 -0.00005 0.00022 -0.00101 0.00025 18 2PX 0.00001 0.00008 0.00000 0.00002 -0.00010 19 2PY 0.00001 -0.00001 -0.00005 0.00018 -0.00004 20 2PZ 0.00000 0.00003 -0.00001 -0.00011 0.00013 21 3S -0.00043 0.00065 -0.00131 0.00484 -0.00066 22 3PX -0.00014 -0.00039 -0.00018 0.00141 -0.00009 23 3PY 0.00024 -0.00024 0.00087 -0.00198 0.00028 24 3PZ -0.00015 -0.00045 -0.00024 -0.00046 -0.00009 25 4XX -0.00001 0.00005 0.00003 -0.00005 -0.00004 26 4YY -0.00001 0.00002 0.00003 -0.00033 0.00005 27 4ZZ 0.00001 0.00003 0.00006 -0.00024 0.00002 28 4XY 0.00001 0.00003 0.00004 -0.00016 0.00005 29 4XZ 0.00000 0.00002 -0.00002 -0.00015 0.00005 30 4YZ 0.00002 0.00002 0.00003 0.00005 -0.00004 31 3 C 1S 0.00000 0.00003 -0.00001 -0.00006 0.00001 32 2S -0.00002 0.00016 -0.00005 0.00000 0.00007 33 2PX 0.00000 0.00002 0.00000 -0.00023 0.00001 34 2PY -0.00002 -0.00001 0.00003 0.00000 0.00002 35 2PZ 0.00000 -0.00003 0.00004 0.00008 0.00000 36 3S 0.00028 -0.00110 0.00030 -0.00134 -0.00030 37 3PX 0.00012 -0.00054 0.00024 0.00022 -0.00030 38 3PY -0.00020 -0.00002 -0.00013 0.00051 0.00010 39 3PZ -0.00002 -0.00007 0.00005 -0.00115 0.00046 40 4XX 0.00000 0.00001 0.00001 -0.00006 0.00001 41 4YY 0.00001 0.00004 -0.00003 -0.00006 0.00001 42 4ZZ 0.00000 0.00004 -0.00002 -0.00005 0.00001 43 4XY -0.00001 -0.00001 -0.00001 0.00003 0.00005 44 4XZ 0.00000 -0.00003 0.00002 -0.00002 -0.00001 45 4YZ 0.00000 -0.00001 -0.00002 0.00005 -0.00002 46 4 C 1S 0.00003 -0.00001 -0.00002 -0.00005 -0.00011 47 2S 0.00014 -0.00004 -0.00007 -0.00011 -0.00019 48 2PX 0.00001 -0.00001 -0.00001 0.00000 -0.00024 49 2PY 0.00003 0.00002 -0.00004 -0.00003 -0.00003 50 2PZ -0.00002 0.00001 0.00003 0.00005 0.00008 51 3S -0.00098 0.00038 0.00033 0.00134 0.00025 52 3PX -0.00044 0.00022 0.00033 0.00019 0.00097 53 3PY -0.00008 0.00010 0.00010 0.00027 0.00036 54 3PZ -0.00017 0.00006 0.00015 0.00058 -0.00098 55 4XX 0.00002 -0.00001 0.00001 -0.00002 -0.00007 56 4YY 0.00003 0.00000 -0.00004 -0.00003 -0.00006 57 4ZZ 0.00002 0.00000 -0.00001 -0.00001 -0.00007 58 4XY 0.00001 0.00001 0.00000 -0.00003 -0.00001 59 4XZ -0.00002 0.00001 0.00003 0.00001 -0.00002 60 4YZ 0.00001 0.00000 0.00001 0.00003 -0.00004 61 5 C 1S -0.00001 0.00001 0.00006 0.00012 -0.00017 62 2S -0.00011 0.00005 0.00018 0.00035 -0.00082 63 2PX 0.00006 0.00001 0.00002 -0.00001 -0.00010 64 2PY -0.00001 0.00000 0.00005 0.00008 -0.00014 65 2PZ 0.00002 0.00000 0.00000 0.00004 -0.00006 66 3S 0.00087 -0.00044 -0.00130 -0.00198 0.00284 67 3PX -0.00013 -0.00008 -0.00022 -0.00005 0.00103 68 3PY 0.00046 -0.00025 -0.00074 -0.00126 0.00056 69 3PZ -0.00024 -0.00002 -0.00030 -0.00025 0.00006 70 4XX 0.00004 0.00000 0.00005 0.00006 -0.00008 71 4YY 0.00001 0.00000 0.00005 0.00006 -0.00032 72 4ZZ 0.00001 0.00001 0.00005 0.00006 -0.00021 73 4XY -0.00002 -0.00001 -0.00002 -0.00003 0.00015 74 4XZ 0.00001 -0.00001 -0.00004 -0.00002 -0.00010 75 4YZ -0.00002 -0.00001 -0.00001 0.00000 -0.00006 76 6 C 1S 0.00002 -0.00001 -0.00006 0.00000 -0.00019 77 2S 0.00003 -0.00006 -0.00011 0.00005 -0.00044 78 2PX 0.00005 -0.00001 -0.00008 -0.00003 -0.00005 79 2PY -0.00002 -0.00002 -0.00004 -0.00007 -0.00006 80 2PZ -0.00003 0.00000 0.00000 -0.00001 0.00025 81 3S -0.00064 0.00068 0.00108 0.00006 0.00171 82 3PX -0.00003 0.00003 -0.00001 -0.00029 0.00033 83 3PY -0.00023 0.00031 -0.00005 -0.00030 0.00191 84 3PZ 0.00031 -0.00021 -0.00042 -0.00046 -0.00085 85 4XX 0.00006 -0.00003 -0.00010 0.00000 -0.00017 86 4YY 0.00005 -0.00001 -0.00005 0.00001 -0.00014 87 4ZZ 0.00003 -0.00002 -0.00004 0.00000 -0.00014 88 4XY -0.00001 0.00001 -0.00001 -0.00002 0.00009 89 4XZ -0.00002 0.00000 0.00001 0.00001 -0.00003 90 4YZ 0.00000 0.00000 0.00002 0.00004 0.00004 91 7 H 1S 0.00001 -0.00001 0.00001 0.00010 -0.00002 92 2S 0.00010 -0.00002 0.00002 0.00029 -0.00036 93 8 H 1S 0.00000 0.00002 0.00000 -0.00006 -0.00001 94 2S -0.00004 0.00007 -0.00026 0.00025 0.00003 95 9 H 1S 0.00000 0.00002 0.00001 0.00010 -0.00004 96 2S 0.00004 -0.00010 0.00006 0.00077 -0.00015 97 10 H 1S 0.00001 0.00001 0.00001 -0.00006 0.00009 98 2S -0.00010 0.00003 0.00010 -0.00003 0.00083 99 11 H 1S 0.00001 0.00000 0.00000 -0.00005 -0.00007 100 2S 0.00011 -0.00005 -0.00023 -0.00029 -0.00020 101 12 H 1S -0.00001 0.00001 0.00000 0.00003 0.00013 102 2S -0.00004 0.00009 -0.00003 0.00006 0.00067 103 13 C 1S -0.00001 0.00001 -0.00013 0.98608 -0.11784 104 2S 0.00001 0.00040 -0.00042 0.05045 -0.00675 105 2PX -0.00004 0.00026 0.00013 0.00068 -0.00004 106 2PY 0.00005 0.00010 0.00011 -0.00013 0.00023 107 2PZ -0.00004 0.00020 0.00009 0.00086 -0.00008 108 3S 0.00045 -0.00225 0.00177 -0.02147 0.01198 109 3PX 0.00056 -0.00139 0.00068 0.00017 0.00001 110 3PY 0.00001 -0.00069 -0.00056 0.00368 -0.00444 111 3PZ 0.00067 -0.00115 0.00089 -0.00225 0.00042 112 4XX -0.00004 -0.00006 0.00009 -0.00880 0.00083 113 4YY -0.00014 0.00006 -0.00002 -0.00872 0.00072 114 4ZZ -0.00004 -0.00006 -0.00001 -0.00871 0.00084 115 4XY 0.00002 0.00002 -0.00007 0.00013 0.00004 116 4XZ 0.00001 -0.00003 0.00018 0.00035 -0.00006 117 4YZ 0.00002 0.00003 -0.00001 0.00003 -0.00008 118 14 C 1S 0.00001 0.00001 0.99302 0.00000 0.00000 119 2S 0.00026 0.00027 0.04888 -0.00051 -0.00036 120 2PX -0.00013 -0.00012 -0.00084 -0.00010 -0.00010 121 2PY -0.00029 0.00034 0.00010 -0.00004 0.00005 122 2PZ -0.00018 -0.00010 -0.00075 -0.00012 -0.00008 123 3S -0.00195 -0.00199 -0.01372 0.00281 0.00207 124 3PX 0.00039 0.00038 0.00065 -0.00136 -0.00092 125 3PY 0.00076 -0.00089 -0.00002 0.00000 0.00037 126 3PZ 0.00054 0.00032 0.00008 -0.00089 -0.00072 127 4XX 0.00005 0.00005 -0.00878 0.00008 0.00006 128 4YY 0.00023 0.00029 -0.00877 0.00002 0.00001 129 4ZZ 0.00008 0.00003 -0.00880 0.00000 0.00002 130 4XY 0.00008 -0.00009 -0.00001 -0.00005 0.00002 131 4XZ 0.00007 0.00005 0.00007 0.00020 0.00016 132 4YZ 0.00013 -0.00008 0.00000 -0.00002 0.00002 133 15 C 1S 0.00001 -0.00001 -0.00011 0.11727 0.98606 134 2S 0.00041 0.00003 -0.00036 0.00515 0.05028 135 2PX 0.00026 -0.00004 0.00013 0.00017 0.00084 136 2PY -0.00017 -0.00004 -0.00013 -0.00017 -0.00004 137 2PZ 0.00017 -0.00005 0.00006 0.00006 0.00082 138 3S -0.00234 0.00030 0.00124 0.00843 -0.02087 139 3PX -0.00143 0.00053 0.00072 0.00010 -0.00029 140 3PY 0.00101 -0.00022 0.00011 0.00359 -0.00404 141 3PZ -0.00105 0.00050 0.00081 0.00177 -0.00203 142 4XX -0.00006 -0.00004 0.00009 -0.00126 -0.00880 143 4YY 0.00007 -0.00012 -0.00003 -0.00140 -0.00873 144 4ZZ -0.00007 -0.00005 0.00000 -0.00122 -0.00881 145 4XY -0.00001 -0.00003 0.00001 -0.00010 -0.00020 146 4XZ -0.00004 0.00000 0.00019 0.00002 0.00030 147 4YZ 0.00001 -0.00004 0.00000 0.00004 -0.00008 148 16 H 1S 0.00004 0.00007 0.00001 -0.00010 -0.00017 149 2S 0.00010 -0.00003 0.00021 0.00181 -0.00009 150 17 H 1S 0.00011 0.00011 -0.00016 -0.00008 -0.00007 151 2S 0.00005 0.00004 0.00241 0.00014 0.00005 152 18 H 1S 0.00010 0.00011 -0.00005 -0.00014 -0.00009 153 2S 0.00001 0.00003 0.00274 -0.00011 -0.00003 154 19 H 1S 0.00006 0.00003 0.00001 -0.00017 -0.00008 155 2S -0.00006 0.00006 0.00016 0.00051 0.00195 156 20 O 1S -0.00036 0.99265 -0.00006 -0.00014 0.00009 157 2S 0.00009 0.02571 0.00009 -0.00018 0.00033 158 2PX 0.00000 -0.00030 -0.00009 0.00012 0.00000 159 2PY 0.00003 -0.00090 0.00002 0.00000 -0.00007 160 2PZ 0.00002 -0.00027 -0.00007 0.00010 0.00000 161 3S -0.00048 0.01397 0.00066 0.00244 -0.00279 162 3PX 0.00016 -0.00052 0.00068 -0.00054 0.00000 163 3PY -0.00012 -0.00041 0.00042 0.00039 0.00076 164 3PZ 0.00003 -0.00032 0.00056 -0.00009 -0.00011 165 4XX 0.00003 -0.00828 -0.00006 -0.00034 0.00025 166 4YY -0.00001 -0.00842 -0.00052 -0.00024 0.00027 167 4ZZ 0.00004 -0.00831 0.00007 -0.00027 0.00024 168 4XY 0.00000 0.00004 0.00015 -0.00011 0.00009 169 4XZ -0.00003 0.00001 -0.00020 -0.00050 0.00012 170 4YZ 0.00000 0.00003 0.00011 -0.00011 0.00010 171 21 O 1S 0.99266 0.00039 -0.00006 0.00008 -0.00012 172 2S 0.02570 0.00009 0.00008 0.00040 -0.00006 173 2PX -0.00028 0.00000 -0.00009 0.00001 0.00010 174 2PY 0.00094 -0.00003 0.00000 0.00006 -0.00004 175 2PZ -0.00003 0.00001 -0.00008 0.00005 0.00008 176 3S 0.01400 -0.00035 0.00073 -0.00296 0.00180 177 3PX -0.00050 0.00014 0.00064 0.00017 -0.00006 178 3PY 0.00052 0.00013 -0.00054 -0.00090 -0.00036 179 3PZ -0.00023 0.00006 0.00043 -0.00033 0.00004 180 4XX -0.00828 0.00002 -0.00007 0.00018 -0.00033 181 4YY -0.00839 -0.00002 -0.00043 0.00031 -0.00028 182 4ZZ -0.00831 0.00002 -0.00001 0.00021 -0.00014 183 4XY -0.00005 0.00000 -0.00012 -0.00004 0.00029 184 4XZ 0.00000 -0.00003 -0.00024 -0.00002 -0.00048 185 4YZ -0.00006 -0.00001 -0.00025 -0.00005 0.00013 186 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93 8 H 1S 0.53005 94 2S 0.34051 95 9 H 1S 0.53309 96 2S 0.32471 97 10 H 1S 0.53314 98 2S 0.32869 99 11 H 1S 0.53112 100 2S 0.34278 101 12 H 1S 0.53360 102 2S 0.34764 103 13 C 1S 1.99243 104 2S 0.69676 105 2PX 0.61120 106 2PY 0.78631 107 2PZ 0.66428 108 3S 0.47214 109 3PX 0.24490 110 3PY 0.17358 111 3PZ 0.22672 112 4XX -0.00370 113 4YY 0.00130 114 4ZZ 0.00865 115 4XY 0.01245 116 4XZ 0.01512 117 4YZ 0.01423 118 14 C 1S 1.99197 119 2S 0.71154 120 2PX 0.72917 121 2PY 0.53749 122 2PZ 0.73076 123 3S 0.44585 124 3PX 0.24053 125 3PY 0.10337 126 3PZ 0.24455 127 4XX 0.01375 128 4YY 0.00414 129 4ZZ 0.01413 130 4XY 0.01860 131 4XZ 0.00768 132 4YZ 0.02038 133 15 C 1S 1.99230 134 2S 0.70190 135 2PX 0.61367 136 2PY 0.75745 137 2PZ 0.67986 138 3S 0.48381 139 3PX 0.26958 140 3PY 0.16557 141 3PZ 0.21933 142 4XX -0.00706 143 4YY -0.00042 144 4ZZ 0.01268 145 4XY 0.01405 146 4XZ 0.01165 147 4YZ 0.01212 148 16 H 1S 0.53177 149 2S 0.33094 150 17 H 1S 0.54297 151 2S 0.32084 152 18 H 1S 0.53960 153 2S 0.31225 154 19 H 1S 0.53047 155 2S 0.33648 156 20 O 1S 1.99225 157 2S 0.89620 158 2PX 0.96243 159 2PY 0.95046 160 2PZ 1.03452 161 3S 0.99098 162 3PX 0.50231 163 3PY 0.53737 164 3PZ 0.56391 165 4XX 0.00053 166 4YY 0.00083 167 4ZZ -0.00531 168 4XY 0.00835 169 4XZ 0.00439 170 4YZ 0.00701 171 21 O 1S 1.99226 172 2S 0.89863 173 2PX 0.95188 174 2PY 0.98229 175 2PZ 1.00742 176 3S 0.98901 177 3PX 0.50258 178 3PY 0.55792 179 3PZ 0.54167 180 4XX 0.00085 181 4YY -0.00238 182 4ZZ -0.00322 183 4XY 0.00942 184 4XZ 0.00340 185 4YZ 0.00855 186 22 H 1S 0.53310 187 2S 0.33346 188 23 H 1S 0.53197 189 2S 0.33930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.984693 0.444085 -0.034187 -0.034951 -0.042695 0.587515 2 C 0.444085 5.099171 0.345743 -0.032167 -0.022349 -0.032668 3 C -0.034187 0.345743 5.083739 0.354277 -0.030460 -0.029363 4 C -0.034951 -0.032167 0.354277 5.035260 0.386300 -0.038941 5 C -0.042695 -0.022349 -0.030460 0.386300 5.013681 0.519561 6 C 0.587515 -0.032668 -0.029363 -0.038941 0.519561 4.802912 7 H 0.363662 -0.046304 0.003830 0.000272 0.005787 -0.044737 8 H -0.034482 0.362514 -0.048032 0.004701 0.000251 0.004986 9 H -0.012704 -0.053114 0.361332 -0.030367 0.000428 0.005218 10 H 0.004197 0.003730 -0.033114 0.361790 -0.063275 -0.006763 11 H 0.006630 0.000035 0.004714 -0.051803 0.364614 -0.038232 12 H -0.053782 0.005381 -0.000325 0.006182 -0.058975 0.367234 13 C -0.023814 0.209160 -0.039247 -0.008526 -0.014370 -0.014423 14 C -0.001622 0.002943 -0.000226 -0.000055 0.002312 -0.001311 15 C -0.026658 -0.014933 -0.014671 -0.021342 0.153378 -0.001655 16 H 0.001293 -0.028374 0.000693 -0.000579 0.001843 0.000385 17 H 0.000634 -0.000218 0.000014 0.000002 -0.000151 0.000375 18 H -0.000454 0.001842 -0.000095 0.000016 0.000952 0.001383 19 H 0.000977 0.002335 0.000399 -0.001501 -0.014862 0.000544 20 O 0.003466 -0.048055 0.001838 0.000123 0.000403 0.000013 21 O 0.003684 -0.000574 0.000422 0.000236 -0.029979 -0.000164 22 H 0.000542 0.000952 -0.032111 0.363981 -0.032192 0.004850 23 H 0.005502 -0.034058 0.358972 -0.031683 0.002360 0.000662 7 8 9 10 11 12 1 C 0.363662 -0.034482 -0.012704 0.004197 0.006630 -0.053782 2 C -0.046304 0.362514 -0.053114 0.003730 0.000035 0.005381 3 C 0.003830 -0.048032 0.361332 -0.033114 0.004714 -0.000325 4 C 0.000272 0.004701 -0.030367 0.361790 -0.051803 0.006182 5 C 0.005787 0.000251 0.000428 -0.063275 0.364614 -0.058975 6 C -0.044737 0.004986 0.005218 -0.006763 -0.038232 0.367234 7 H 0.604869 -0.004528 0.000284 0.000021 -0.000173 -0.007579 8 H -0.004528 0.594941 -0.001187 -0.000088 0.000002 -0.000101 9 H 0.000284 -0.001187 0.629933 -0.010826 -0.000142 0.000000 10 H 0.000021 -0.000088 -0.010826 0.641903 -0.000074 -0.000043 11 H -0.000173 0.000002 -0.000142 -0.000074 0.600701 -0.008560 12 H -0.007579 -0.000101 0.000000 -0.000043 -0.008560 0.630328 13 C 0.000497 -0.008673 0.004145 0.000519 0.000690 0.000468 14 C -0.000070 -0.000123 0.000011 0.000007 -0.000008 -0.000016 15 C 0.000310 0.001607 0.000484 0.003814 -0.003011 0.001260 16 H -0.000057 -0.000464 -0.000200 0.000015 -0.000019 0.000005 17 H -0.000003 -0.000005 0.000000 0.000000 -0.000001 -0.000013 18 H 0.000481 0.000034 0.000004 0.000002 0.000001 0.000542 19 H 0.000005 -0.000084 0.000010 -0.000192 -0.000272 -0.000073 20 O -0.000052 0.000701 -0.000087 -0.000001 -0.000009 -0.000044 21 O -0.000021 -0.000030 -0.000002 -0.000060 0.000242 -0.000447 22 H 0.000012 -0.000146 0.005056 -0.043848 -0.001318 -0.000223 23 H -0.000192 -0.001234 -0.040475 0.004117 -0.000108 0.000022 13 14 15 16 17 18 1 C -0.023814 -0.001622 -0.026658 0.001293 0.000634 -0.000454 2 C 0.209160 0.002943 -0.014933 -0.028374 -0.000218 0.001842 3 C -0.039247 -0.000226 -0.014671 0.000693 0.000014 -0.000095 4 C -0.008526 -0.000055 -0.021342 -0.000579 0.000002 0.000016 5 C -0.014370 0.002312 0.153378 0.001843 -0.000151 0.000952 6 C -0.014423 -0.001311 -0.001655 0.000385 0.000375 0.001383 7 H 0.000497 -0.000070 0.000310 -0.000057 -0.000003 0.000481 8 H -0.008673 -0.000123 0.001607 -0.000464 -0.000005 0.000034 9 H 0.004145 0.000011 0.000484 -0.000200 0.000000 0.000004 10 H 0.000519 0.000007 0.003814 0.000015 0.000000 0.000002 11 H 0.000690 -0.000008 -0.003011 -0.000019 -0.000001 0.000001 12 H 0.000468 -0.000016 0.001260 0.000005 -0.000013 0.000542 13 C 4.911861 -0.079084 0.443018 0.370082 0.005786 0.004236 14 C -0.079084 4.715389 -0.081989 0.007112 0.350219 0.366175 15 C 0.443018 -0.081989 4.970811 -0.059316 0.005604 0.005231 16 H 0.370082 0.007112 -0.059316 0.613164 0.000523 -0.000663 17 H 0.005786 0.350219 0.005604 0.000523 0.648052 -0.067980 18 H 0.004236 0.366175 0.005231 -0.000663 -0.067980 0.630168 19 H -0.057451 0.007468 0.358125 -0.005029 0.000548 -0.000549 20 O 0.259217 0.266567 -0.047189 -0.043516 -0.040132 -0.045341 21 O -0.045266 0.260264 0.261251 0.002879 -0.039449 -0.044129 22 H 0.001042 -0.000019 -0.008713 -0.000553 0.000000 -0.000003 23 H -0.003489 -0.000012 0.001066 0.003491 0.000000 -0.000002 19 20 21 22 23 1 C 0.000977 0.003466 0.003684 0.000542 0.005502 2 C 0.002335 -0.048055 -0.000574 0.000952 -0.034058 3 C 0.000399 0.001838 0.000422 -0.032111 0.358972 4 C -0.001501 0.000123 0.000236 0.363981 -0.031683 5 C -0.014862 0.000403 -0.029979 -0.032192 0.002360 6 C 0.000544 0.000013 -0.000164 0.004850 0.000662 7 H 0.000005 -0.000052 -0.000021 0.000012 -0.000192 8 H -0.000084 0.000701 -0.000030 -0.000146 -0.001234 9 H 0.000010 -0.000087 -0.000002 0.005056 -0.040475 10 H -0.000192 -0.000001 -0.000060 -0.043848 0.004117 11 H -0.000272 -0.000009 0.000242 -0.001318 -0.000108 12 H -0.000073 -0.000044 -0.000447 -0.000223 0.000022 13 C -0.057451 0.259217 -0.045266 0.001042 -0.003489 14 C 0.007468 0.266567 0.260264 -0.000019 -0.000012 15 C 0.358125 -0.047189 0.261251 -0.008713 0.001066 16 H -0.005029 -0.043516 0.002879 -0.000553 0.003491 17 H 0.000548 -0.040132 -0.039449 0.000000 0.000000 18 H -0.000549 -0.045341 -0.044129 -0.000003 -0.000002 19 H 0.613445 0.002680 -0.044286 0.005110 -0.000388 20 O 0.002680 8.177491 -0.041945 -0.000009 0.000105 21 O -0.044286 -0.041945 8.157408 0.000230 -0.000002 22 H 0.005110 -0.000009 0.000230 0.613409 -0.009490 23 H -0.000388 0.000105 -0.000002 -0.009490 0.616106 Mulliken charges: 1 1 C -0.141531 2 C -0.165079 3 C -0.254143 4 C -0.261224 5 C -0.142561 6 C -0.087380 7 H 0.123685 8 H 0.129439 9 H 0.142200 10 H 0.138171 11 H 0.126102 12 H 0.118759 13 C 0.083622 14 C 0.186067 15 C 0.073518 16 H 0.137285 17 H 0.136197 18 H 0.148148 19 H 0.133041 20 O -0.446226 21 O -0.440262 22 H 0.133442 23 H 0.128730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017846 2 C -0.035640 3 C 0.016786 4 C 0.010389 5 C -0.016460 6 C 0.031379 13 C 0.220908 14 C 0.470413 15 C 0.206560 20 O -0.446226 21 O -0.440262 APT charges: 1 1 C -0.544756 2 C -0.508151 3 C -0.946909 4 C -0.948301 5 C -0.403739 6 C -0.605476 7 H 0.557721 8 H 0.532687 9 H 0.439113 10 H 0.470101 11 H 0.532012 12 H 0.531086 13 C -0.399734 14 C -0.650661 15 C -0.442943 16 H 0.482514 17 H 0.602505 18 H 0.354681 19 H 0.477155 20 O -0.233765 21 O -0.198718 22 H 0.428807 23 H 0.474770 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012965 2 C 0.024536 3 C -0.033026 4 C -0.049392 5 C 0.128273 6 C -0.074391 13 C 0.082780 14 C 0.306525 15 C 0.034212 20 O -0.233765 21 O -0.198718 Electronic spatial extent (au): = 1407.0529 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4278 Y= 0.0309 Z= -0.3826 Tot= 0.5748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.8342 YY= -66.2467 ZZ= -61.2850 XY= -0.0556 XZ= 0.7497 YZ= -0.8827 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7122 YY= -2.1247 ZZ= 2.8370 XY= -0.0556 XZ= 0.7497 YZ= -0.8827 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.8417 YYY= -0.3076 ZZZ= -4.0546 XYY= -6.4549 XXY= -1.9014 XXZ= 3.0153 XZZ= 8.1261 YZZ= 0.6308 YYZ= 1.4918 XYZ= -1.6297 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -967.1584 YYYY= -449.2559 ZZZZ= -374.5945 XXXY= -1.8048 XXXZ= 6.9545 YYYX= 3.1766 YYYZ= -1.0289 ZZZX= -4.1466 ZZZY= 1.2217 XXYY= -255.3227 XXZZ= -231.1618 YYZZ= -137.1305 XXYZ= -1.9065 YYXZ= -3.1081 ZZXY= -0.6786 N-N= 6.626935530369D+02 E-N=-2.490718408463D+03 KE= 4.964495642418D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170835 29.023981 2 O -19.163982 29.023696 3 O -10.281292 15.887412 4 O -10.229628 15.882328 5 O -10.226004 15.884344 6 O -10.196858 15.891410 7 O -10.187490 15.886335 8 O -10.180813 15.885107 9 O -10.179530 15.885653 10 O -10.172475 15.880967 11 O -10.167176 15.879865 12 O -1.130341 2.290396 13 O -1.030835 2.793094 14 O -0.834770 1.404481 15 O -0.775937 1.769002 16 O -0.740988 1.515062 17 O -0.727022 1.471552 18 O -0.656176 1.900353 19 O -0.610768 1.892693 20 O -0.602915 1.432235 21 O -0.586736 1.417663 22 O -0.540299 1.308242 23 O -0.509368 1.301856 24 O -0.495501 0.973000 25 O -0.471468 1.318377 26 O -0.453535 1.132934 27 O -0.437738 1.642766 28 O -0.430752 1.513993 29 O -0.410022 1.379732 30 O -0.399980 1.264039 31 O -0.391329 1.482215 32 O -0.387490 1.212135 33 O -0.377434 1.563560 34 O -0.359972 2.437283 35 O -0.335462 1.698905 36 O -0.333393 1.432795 37 O -0.321730 1.579198 38 O -0.308671 1.377074 39 O -0.276518 1.425056 40 O -0.204613 1.762729 41 O -0.173422 1.521267 42 V -0.022658 1.571596 43 V 0.028696 1.536597 44 V 0.085204 0.935943 45 V 0.111309 1.015464 46 V 0.120486 1.370640 47 V 0.123092 1.382979 48 V 0.133798 1.004135 49 V 0.143757 1.033949 50 V 0.150010 1.010722 51 V 0.151569 1.786954 52 V 0.167304 1.355358 53 V 0.170915 1.376131 54 V 0.179658 1.309517 55 V 0.193526 2.032264 56 V 0.197925 1.242009 57 V 0.210315 1.165266 58 V 0.214835 2.252203 59 V 0.239022 1.368305 60 V 0.247418 1.448908 61 V 0.248109 1.474377 62 V 0.270808 1.544154 63 V 0.317165 1.569182 64 V 0.355945 1.436466 65 V 0.391266 2.120522 66 V 0.444346 2.189713 67 V 0.465422 1.781406 68 V 0.479143 1.786222 69 V 0.491142 1.687573 70 V 0.509283 1.817677 71 V 0.523335 2.108404 72 V 0.528738 2.272397 73 V 0.550361 2.547458 74 V 0.562133 2.114000 75 V 0.580642 2.187797 76 V 0.598706 2.218411 77 V 0.611350 2.447360 78 V 0.630411 2.038752 79 V 0.634017 1.973672 80 V 0.669391 2.621346 81 V 0.675248 2.724924 82 V 0.682686 2.368465 83 V 0.693888 2.589857 84 V 0.727974 2.345563 85 V 0.744334 2.463928 86 V 0.754076 2.387496 87 V 0.803087 2.626531 88 V 0.804663 2.561352 89 V 0.811115 2.369068 90 V 0.828783 2.551723 91 V 0.842328 2.469763 92 V 0.846942 2.780299 93 V 0.856677 2.635462 94 V 0.866843 2.554568 95 V 0.873706 2.599830 96 V 0.877849 2.730163 97 V 0.879900 2.683006 98 V 0.893397 2.665253 99 V 0.901694 2.550555 100 V 0.926794 2.637296 101 V 0.930578 2.745272 102 V 0.942755 2.494269 103 V 0.963705 2.746564 104 V 0.968375 2.523240 105 V 1.016261 2.833153 106 V 1.036653 2.407443 107 V 1.045236 2.380896 108 V 1.072590 2.972911 109 V 1.105255 2.517222 110 V 1.111905 2.717300 111 V 1.120995 2.361928 112 V 1.178042 2.632633 113 V 1.202286 2.542816 114 V 1.223558 2.696278 115 V 1.247440 2.438449 116 V 1.279483 2.531403 117 V 1.311185 2.631805 118 V 1.340364 3.137398 119 V 1.379620 2.617123 120 V 1.437392 2.635407 121 V 1.445051 2.645465 122 V 1.478982 2.724676 123 V 1.528115 2.745774 124 V 1.544522 2.804950 125 V 1.561780 2.767559 126 V 1.639054 2.884976 127 V 1.642752 2.896117 128 V 1.672587 2.904294 129 V 1.728854 2.971658 130 V 1.769844 3.027340 131 V 1.780353 3.011373 132 V 1.793633 3.040423 133 V 1.853590 3.093847 134 V 1.859188 3.301620 135 V 1.881229 3.200088 136 V 1.898007 3.298240 137 V 1.906000 3.269128 138 V 1.926372 3.339938 139 V 1.953539 3.318163 140 V 2.010998 3.939405 141 V 2.023473 3.474535 142 V 2.035080 3.473511 143 V 2.047769 3.547532 144 V 2.077234 3.636467 145 V 2.095281 3.583115 146 V 2.109360 3.738691 147 V 2.132114 3.532761 148 V 2.173906 3.551976 149 V 2.208640 3.539296 150 V 2.220170 3.572998 151 V 2.257569 3.598575 152 V 2.270788 3.620171 153 V 2.295689 3.585987 154 V 2.326678 3.901914 155 V 2.335086 3.649021 156 V 2.369166 3.775288 157 V 2.383330 3.785688 158 V 2.428372 3.854059 159 V 2.451650 3.859317 160 V 2.486335 3.802811 161 V 2.515598 3.964291 162 V 2.554426 4.031477 163 V 2.574794 4.087652 164 V 2.589881 4.162320 165 V 2.605163 3.987511 166 V 2.649722 4.270346 167 V 2.671011 4.483756 168 V 2.673545 4.365293 169 V 2.692517 4.280211 170 V 2.698161 4.425863 171 V 2.730921 4.401663 172 V 2.791916 4.593849 173 V 2.809984 4.427319 174 V 2.931642 4.699279 175 V 2.949891 4.757226 176 V 2.953358 4.723284 177 V 3.120162 4.894050 178 V 3.154122 4.994003 179 V 4.076531 11.027958 180 V 4.148873 10.312442 181 V 4.195069 10.754397 182 V 4.270529 10.139380 183 V 4.310028 10.645734 184 V 4.392192 10.598786 185 V 4.403814 10.502012 186 V 4.456983 10.412861 187 V 4.525863 10.552351 188 V 4.636196 10.588879 189 V 4.843259 11.569268 Total kinetic energy from orbitals= 4.964495642418D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 165.552 4.803 176.393 -29.646 2.157 174.327 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013662479 -0.077149829 -0.038279038 2 6 -0.037273030 0.052685731 0.023528494 3 6 0.017757633 -0.004190685 0.007703379 4 6 0.018601871 0.002218055 0.009014872 5 6 -0.033402263 -0.005096248 -0.053774176 6 6 0.025431537 0.039690182 0.028455894 7 1 -0.012973247 0.002591447 0.001017819 8 1 -0.004120565 0.004309257 -0.002092684 9 1 0.017187885 0.007372039 -0.008513926 10 1 0.017407881 -0.007928656 -0.011550146 11 1 -0.002519826 -0.004625531 -0.001349817 12 1 -0.014900015 -0.007078423 0.008548246 13 6 0.062165835 -0.093530131 -0.017213305 14 6 -0.029732913 -0.002891734 0.017557854 15 6 0.038167683 0.088067008 -0.029989382 16 1 0.009906296 -0.011254998 0.006757768 17 1 -0.003263641 0.000241945 0.001639347 18 1 0.000447647 0.000453522 -0.002838622 19 1 0.012237448 0.014172934 0.008396006 20 8 -0.049012956 -0.009609897 0.025884287 21 8 -0.037467107 0.010042451 0.023832513 22 1 -0.003718060 0.002796766 0.002923686 23 1 -0.004590573 -0.001285204 0.000340932 ------------------------------------------------------------------- Cartesian Forces: Max 0.093530131 RMS 0.027438928 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.103230793 RMS 0.017098862 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.11829 -0.00610 0.00048 0.00237 0.00473 Eigenvalues --- 0.01207 0.01498 0.02024 0.02193 0.02375 Eigenvalues --- 0.02864 0.03204 0.03424 0.03808 0.04002 Eigenvalues --- 0.04512 0.04890 0.04968 0.05832 0.06851 Eigenvalues --- 0.07471 0.08399 0.08541 0.08780 0.09615 Eigenvalues --- 0.09849 0.10708 0.10960 0.11211 0.11612 Eigenvalues --- 0.12018 0.12413 0.13055 0.14297 0.17076 Eigenvalues --- 0.18382 0.19758 0.21300 0.23233 0.26156 Eigenvalues --- 0.27441 0.29124 0.31285 0.31587 0.32096 Eigenvalues --- 0.32192 0.32431 0.32805 0.33184 0.33679 Eigenvalues --- 0.33872 0.34336 0.34524 0.34703 0.35500 Eigenvalues --- 0.35923 0.35982 0.39735 0.47399 0.51562 Eigenvalues --- 0.58501 0.60668 0.64579 Eigenvectors required to have negative eigenvalues: R6 D17 D38 D44 D3 1 0.45387 0.26670 -0.22057 0.21908 -0.19504 D18 R16 D19 A9 D45 1 0.17489 -0.17296 0.16177 -0.15950 0.15332 RFO step: Lambda0=3.151604765D-02 Lambda=-8.46797111D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.339 Iteration 1 RMS(Cart)= 0.03526382 RMS(Int)= 0.00421361 Iteration 2 RMS(Cart)= 0.00922943 RMS(Int)= 0.00030003 Iteration 3 RMS(Cart)= 0.00001423 RMS(Int)= 0.00029997 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87540 -0.05372 0.00000 -0.10458 -0.10473 2.77068 R2 2.52987 0.03310 0.00000 0.03620 0.03615 2.56602 R3 2.05347 0.00017 0.00000 0.00156 0.00156 2.05503 R4 2.83480 0.02631 0.00000 0.01030 0.01053 2.84533 R5 2.06725 -0.00428 0.00000 -0.00344 -0.00344 2.06381 R6 3.90980 -0.02256 0.00000 0.24653 0.24653 4.15634 R7 2.94037 -0.01312 0.00000 -0.00304 -0.00299 2.93738 R8 2.06762 0.00509 0.00000 0.00419 0.00419 2.07181 R9 2.07388 -0.00057 0.00000 -0.00086 -0.00086 2.07302 R10 2.83480 0.00567 0.00000 0.00813 0.00803 2.84282 R11 2.06762 0.00712 0.00000 0.00300 0.00300 2.07062 R12 2.07388 -0.00157 0.00000 -0.00062 -0.00062 2.07325 R13 2.60696 0.02868 0.00000 -0.00071 -0.00069 2.60627 R14 2.06725 -0.00463 0.00000 -0.00299 -0.00299 2.06426 R15 2.05347 0.00400 0.00000 0.00022 0.00022 2.05369 R16 2.52544 0.10323 0.00000 0.01659 0.01680 2.54224 R17 2.07314 -0.00120 0.00000 -0.00824 -0.00824 2.06490 R18 2.50910 0.06765 0.00000 0.02073 0.02086 2.52996 R19 2.07257 0.00274 0.00000 0.00180 0.00180 2.07438 R20 2.07822 -0.00279 0.00000 -0.00224 -0.00224 2.07598 R21 2.67119 0.01477 0.00000 0.01180 0.01166 2.68285 R22 2.67119 0.01875 0.00000 0.00596 0.00576 2.67695 R23 2.07314 -0.00143 0.00000 -0.00626 -0.00626 2.06688 R24 2.50911 0.06049 0.00000 0.03210 0.03210 2.54121 A1 2.07409 -0.01134 0.00000 0.01134 0.01118 2.08527 A2 2.03798 0.01046 0.00000 0.01173 0.01175 2.04973 A3 2.16503 0.00166 0.00000 -0.02144 -0.02142 2.14361 A4 1.93292 0.01988 0.00000 0.03649 0.03578 1.96869 A5 2.04142 -0.00403 0.00000 0.00759 0.00692 2.04835 A6 1.73521 -0.01345 0.00000 -0.02274 -0.02216 1.71305 A7 2.03375 -0.01192 0.00000 0.00412 0.00316 2.03690 A8 1.73673 0.00299 0.00000 -0.03665 -0.03621 1.70052 A9 1.93397 0.00703 0.00000 -0.00352 -0.00363 1.93034 A10 2.00073 -0.00040 0.00000 0.00180 0.00194 2.00268 A11 1.69678 0.01103 0.00000 0.01944 0.01970 1.71648 A12 2.01106 -0.00150 0.00000 -0.00604 -0.00632 2.00475 A13 1.93697 0.00183 0.00000 -0.01593 -0.01611 1.92086 A14 1.93463 -0.00666 0.00000 0.00585 0.00592 1.94055 A15 1.86458 -0.00191 0.00000 -0.00593 -0.00593 1.85866 A16 2.00074 -0.01136 0.00000 -0.01027 -0.01054 1.99020 A17 1.93697 -0.00670 0.00000 -0.01354 -0.01313 1.92383 A18 1.93463 0.00651 0.00000 0.01154 0.01129 1.94592 A19 1.69677 0.02576 0.00000 0.02813 0.02799 1.72476 A20 2.01107 -0.00836 0.00000 -0.01159 -0.01123 1.99984 A21 1.86459 -0.00383 0.00000 -0.00337 -0.00332 1.86127 A22 2.08324 0.00815 0.00000 0.00853 0.00823 2.09147 A23 2.03375 -0.00429 0.00000 -0.00211 -0.00183 2.03192 A24 2.09608 -0.00437 0.00000 -0.00375 -0.00381 2.09228 A25 2.13173 -0.00968 0.00000 -0.00961 -0.00988 2.12184 A26 2.16503 -0.00602 0.00000 -0.01176 -0.01217 2.15286 A27 1.94858 0.01874 0.00000 0.03264 0.03249 1.98107 A28 1.93400 -0.00939 0.00000 -0.02947 -0.02952 1.90449 A29 1.87863 -0.01784 0.00000 -0.03830 -0.03773 1.84090 A30 1.76750 0.02866 0.00000 -0.01011 -0.01024 1.75725 A31 1.95471 0.02219 0.00000 0.04832 0.04742 2.00213 A32 1.93715 -0.02279 0.00000 0.00028 -0.00027 1.93688 A33 1.98220 -0.00124 0.00000 0.01934 0.01825 2.00046 A34 1.92123 -0.00084 0.00000 0.00056 0.00056 1.92179 A35 1.89905 0.00318 0.00000 0.00499 0.00500 1.90405 A36 1.89905 0.00287 0.00000 0.00683 0.00688 1.90593 A37 1.92907 -0.00234 0.00000 -0.00795 -0.00790 1.92117 A38 1.92907 -0.00323 0.00000 -0.00182 -0.00181 1.92726 A39 1.88557 0.00056 0.00000 -0.00234 -0.00252 1.88304 A40 1.95471 0.02646 0.00000 0.03573 0.03546 1.99016 A41 1.93715 -0.02892 0.00000 -0.01087 -0.01058 1.92657 A42 1.98220 0.00200 0.00000 0.00676 0.00647 1.98867 A43 1.82550 0.02335 0.00000 0.00669 0.00696 1.83246 A44 1.82550 0.02896 0.00000 0.00922 0.00916 1.83467 D1 0.77076 0.00325 0.00000 -0.04901 -0.04922 0.72154 D2 -3.12544 0.00292 0.00000 0.00756 0.00784 -3.11760 D3 -1.04436 0.00048 0.00000 -0.00849 -0.00825 -1.05261 D4 -2.25730 -0.00409 0.00000 -0.06268 -0.06298 -2.32028 D5 0.12969 -0.00441 0.00000 -0.00611 -0.00592 0.12377 D6 2.21077 -0.00685 0.00000 -0.02217 -0.02201 2.18876 D7 -0.19437 0.00272 0.00000 0.03452 0.03452 -0.15985 D8 -3.01921 -0.01288 0.00000 -0.01706 -0.01648 -3.03569 D9 2.82484 0.01115 0.00000 0.05178 0.05151 2.87636 D10 0.00000 -0.00445 0.00000 0.00020 0.00051 0.00051 D11 -0.73608 -0.01126 0.00000 0.03261 0.03305 -0.70303 D12 1.30722 -0.00289 0.00000 0.02604 0.02652 1.33374 D13 -3.01285 0.00060 0.00000 0.02813 0.02860 -2.98425 D14 -3.12669 -0.01458 0.00000 -0.02523 -0.02525 3.13124 D15 -1.08339 -0.00621 0.00000 -0.03180 -0.03178 -1.11517 D16 0.87972 -0.00272 0.00000 -0.02972 -0.02970 0.85002 D17 1.07802 -0.01949 0.00000 0.00145 0.00124 1.07926 D18 3.12132 -0.01112 0.00000 -0.00512 -0.00528 3.11604 D19 -1.19875 -0.00763 0.00000 -0.00304 -0.00321 -1.20196 D20 0.94459 -0.00528 0.00000 -0.00601 -0.00583 0.93876 D21 3.08736 0.00463 0.00000 0.01031 0.01069 3.09805 D22 -1.11153 0.00963 0.00000 0.01163 0.01167 -1.09985 D23 -1.02889 -0.02340 0.00000 -0.02916 -0.02937 -1.05826 D24 1.11388 -0.01349 0.00000 -0.01285 -0.01285 1.10103 D25 -3.08501 -0.00849 0.00000 -0.01153 -0.01187 -3.09687 D26 3.10346 -0.01441 0.00000 -0.01168 -0.01174 3.09173 D27 -1.03695 -0.00450 0.00000 0.00463 0.00479 -1.03217 D28 1.04735 0.00050 0.00000 0.00595 0.00577 1.05312 D29 0.21520 -0.00886 0.00000 -0.01933 -0.01896 0.19624 D30 2.11581 0.01244 0.00000 0.00131 0.00157 2.11738 D31 -2.09833 0.00755 0.00000 -0.00417 -0.00383 -2.10216 D32 -1.68542 -0.02338 0.00000 -0.03456 -0.03439 -1.71981 D33 0.21519 -0.00208 0.00000 -0.01391 -0.01385 0.20134 D34 2.28423 -0.00697 0.00000 -0.01939 -0.01925 2.26498 D35 2.52872 -0.01788 0.00000 -0.02069 -0.02051 2.50822 D36 -1.85385 0.00342 0.00000 -0.00005 0.00003 -1.85382 D37 0.21519 -0.00147 0.00000 -0.00553 -0.00537 0.20982 D38 0.37788 0.00730 0.00000 -0.01228 -0.01184 0.36604 D39 3.12670 0.00485 0.00000 -0.00607 -0.00576 3.12094 D40 -1.66541 0.00444 0.00000 -0.00898 -0.00866 -1.67408 D41 1.08342 0.00199 0.00000 -0.00277 -0.00259 1.08083 D42 2.65466 -0.00285 0.00000 -0.01705 -0.01667 2.63799 D43 -0.87969 -0.00529 0.00000 -0.01085 -0.01060 -0.89029 D44 -0.40722 -0.01016 0.00000 -0.00437 -0.00424 -0.41146 D45 2.45301 0.00027 0.00000 0.03506 0.03554 2.48856 D46 3.14134 -0.00778 0.00000 -0.01131 -0.01111 3.13023 D47 -0.28162 0.00265 0.00000 0.02813 0.02868 -0.25294 D48 2.09800 -0.01629 0.00000 -0.01244 -0.01286 2.08514 D49 -1.94954 -0.01587 0.00000 0.01654 0.01637 -1.93318 D50 0.00000 -0.00210 0.00000 0.02397 0.02458 0.02458 D51 2.23564 -0.00168 0.00000 0.05295 0.05380 2.28944 D52 -2.23564 0.00027 0.00000 -0.04114 -0.04148 -2.27712 D53 0.00000 0.00069 0.00000 -0.01215 -0.01226 -0.01225 D54 1.95894 -0.00154 0.00000 -0.01988 -0.01978 1.93916 D55 -0.09489 0.00359 0.00000 0.01941 0.01956 -0.07533 D56 -2.31556 -0.00647 0.00000 -0.06232 -0.06232 -2.37788 D57 2.21015 0.00036 0.00000 -0.01001 -0.01005 2.20011 D58 -1.96148 -0.00010 0.00000 -0.01106 -0.01108 -1.97257 D59 0.15113 -0.00512 0.00000 -0.01958 -0.01959 0.13153 D60 -2.21015 -0.00078 0.00000 0.00415 0.00414 -2.20601 D61 1.96149 0.00043 0.00000 0.00021 0.00016 1.96164 D62 -0.15113 0.00490 0.00000 0.01254 0.01249 -0.13864 D63 0.09488 -0.00463 0.00000 -0.00075 -0.00062 0.09426 D64 2.31556 0.00872 0.00000 0.04425 0.04436 2.35992 Item Value Threshold Converged? Maximum Force 0.103231 0.000450 NO RMS Force 0.017099 0.000300 NO Maximum Displacement 0.158538 0.001800 NO RMS Displacement 0.038200 0.001200 NO Predicted change in Energy=-1.703627D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654986 -0.699547 1.473426 2 6 0 0.949590 -1.417595 0.229523 3 6 0 2.066727 -0.786125 -0.558089 4 6 0 2.044689 0.767840 -0.587278 5 6 0 1.078195 1.385182 0.386307 6 6 0 0.641707 0.658265 1.474058 7 1 0 0.549667 -1.290438 2.380268 8 1 0 0.928542 -2.509003 0.262920 9 1 0 2.908695 -1.138885 0.049069 10 1 0 2.977552 1.167773 -0.174444 11 1 0 1.045377 2.476732 0.412626 12 1 0 0.525980 1.254191 2.375469 13 6 0 -0.720069 -0.647972 -0.977724 14 6 0 -2.383477 0.011561 0.282999 15 6 0 -0.702583 0.696865 -0.947330 16 1 0 -0.587271 -1.084245 -1.970710 17 1 0 -3.445497 0.022103 0.005555 18 1 0 -2.278927 -0.013717 1.376279 19 1 0 -0.581519 1.162991 -1.929344 20 8 0 -1.764497 -1.129286 -0.292238 21 8 0 -1.751896 1.163254 -0.247490 22 1 0 1.965820 1.149543 -1.612828 23 1 0 2.213114 -1.199485 -1.563625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466179 0.000000 3 C 2.475392 1.505683 0.000000 4 C 2.886347 2.577311 1.554395 0.000000 5 C 2.388939 2.810103 2.565863 1.504357 0.000000 6 C 1.357878 2.439848 2.871683 2.495890 1.379178 7 H 1.087476 2.191304 3.345107 3.908698 3.378485 8 H 2.194149 1.092122 2.222123 3.564593 3.899012 9 H 2.702040 1.987042 1.096353 2.187932 3.136140 10 H 3.405389 3.310581 2.189635 1.095725 1.992302 11 H 3.371417 3.899805 3.554107 2.217823 1.092360 12 H 2.155787 3.452966 3.891343 3.364652 2.068542 13 C 2.810974 2.199438 2.821597 3.130632 3.037770 14 C 3.339917 3.626938 4.598700 4.575804 3.725678 15 C 3.106931 2.930119 3.165413 2.771674 2.328849 16 H 3.681476 2.704457 3.021271 3.503044 3.798338 17 H 4.414678 4.630300 5.599602 5.572227 4.739909 18 H 3.014571 3.702600 4.819035 4.812487 3.769247 19 H 4.071467 3.696542 3.562668 2.975610 2.857667 20 O 3.025912 2.778782 3.855738 4.265681 3.855369 21 O 3.496378 3.766477 4.298655 3.832214 2.908671 22 H 3.829150 3.319213 2.206687 1.097119 2.199988 23 H 3.449838 2.204414 1.096995 2.202723 3.430857 6 7 8 9 10 6 C 0.000000 7 H 2.151077 0.000000 8 H 3.403046 2.472167 0.000000 9 H 3.224838 3.320011 2.417429 0.000000 10 H 2.904019 4.296973 4.231833 2.318484 0.000000 11 H 2.143923 4.278891 4.989350 4.083725 2.406517 12 H 1.086767 2.544744 4.334345 4.100766 3.538323 13 C 3.093853 3.647068 2.778589 3.803055 4.196974 14 C 3.314904 3.833676 4.162105 5.420824 5.503336 15 C 2.769788 4.073132 3.795110 4.171824 3.789789 16 H 4.051315 4.501794 3.052331 4.037854 4.583243 17 H 4.389355 4.829426 5.060133 6.459531 6.526907 18 H 2.998537 3.261740 4.213535 5.471646 5.606356 19 H 3.651599 5.086418 4.535400 4.625403 3.968210 20 O 3.479218 3.538872 3.076407 4.685649 5.270426 21 O 2.991334 4.268829 4.575012 5.206621 4.730015 22 H 3.394627 4.889152 4.240205 2.981244 1.758659 23 H 3.892053 4.281310 2.588673 1.757352 2.849228 11 12 13 14 15 11 H 0.000000 12 H 2.370049 0.000000 13 C 3.848850 4.051514 0.000000 14 C 4.225034 3.793086 2.188911 0.000000 15 C 2.841262 3.586220 1.345293 2.192887 0.000000 16 H 4.585454 5.059336 1.092698 3.083237 2.057415 17 H 5.134088 4.786143 2.973852 1.097713 2.981086 18 H 4.264031 3.236275 2.893726 1.098559 2.896368 19 H 3.139671 4.445930 2.050454 3.076898 1.093747 20 O 4.625537 4.247813 1.338800 1.419706 2.211704 21 O 3.160019 3.475184 2.208721 1.416583 1.344751 22 H 2.590580 4.241533 3.293694 4.879093 2.787146 23 H 4.334022 4.937956 3.041547 5.099539 3.532315 16 17 18 19 20 16 H 0.000000 17 H 3.646791 0.000000 18 H 3.900008 1.800293 0.000000 19 H 2.247624 3.639757 3.897817 0.000000 20 O 2.050648 2.059159 2.071975 3.055174 0.000000 21 O 3.062204 2.057800 2.073559 2.049004 2.293011 22 H 3.411183 5.759570 5.320321 2.566964 4.566431 23 H 2.832164 5.997873 5.497955 3.677638 4.176451 21 22 23 21 O 0.000000 22 H 3.960525 0.000000 23 H 4.799589 2.362522 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 -0.747866 0.616610 1.468044 2 6 0 -0.967960 1.403656 0.250752 3 6 0 -2.032749 0.817887 -0.638168 4 6 0 -2.004075 -0.731976 -0.753275 5 6 0 -1.097112 -1.403462 0.241518 6 6 0 -0.730380 -0.739088 1.393145 7 1 0 -0.700167 1.155464 2.411424 8 1 0 -0.952431 2.491446 0.346690 9 1 0 -2.911441 1.136158 -0.064937 10 1 0 -2.959218 -1.154232 -0.421590 11 1 0 -1.062535 -2.494772 0.208386 12 1 0 -0.668226 -1.384864 2.265024 13 6 0 0.774944 0.702719 -0.893145 14 6 0 2.360048 -0.027277 0.428174 15 6 0 0.759858 -0.641689 -0.939542 16 1 0 0.701864 1.194258 -1.866304 17 1 0 3.437099 -0.022508 0.216255 18 1 0 2.188629 -0.063571 1.512669 19 1 0 0.700657 -1.051740 -1.951785 20 8 0 1.773890 1.144344 -0.118899 21 8 0 1.765783 -1.147073 -0.203976 22 1 0 -1.861319 -1.055347 -1.791891 23 1 0 -2.118551 1.287260 -1.625956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294899 1.0613812 0.9846275 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.1048863098 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.13D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoTSDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999308 0.036025 0.001432 -0.009127 Ang= 4.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.446160600 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0084 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 0.012668969 -0.057008344 -0.025520301 2 6 -0.025537699 0.039631677 0.018497096 3 6 0.013401654 -0.004273615 0.005710267 4 6 0.014286481 0.002441315 0.009126161 5 6 -0.027219143 -0.005569526 -0.040346200 6 6 0.024696505 0.031204680 0.023063832 7 1 -0.013209670 0.002261079 0.000138385 8 1 -0.003543789 0.002942839 -0.003063724 9 1 0.013014178 0.005740046 -0.008164698 10 1 0.013112909 -0.006049339 -0.010205504 11 1 -0.001849978 -0.003363433 -0.000893590 12 1 -0.013736436 -0.005870296 0.005500397 13 6 0.041364375 -0.064473602 -0.017912706 14 6 -0.020745121 -0.002291980 0.013005910 15 6 0.024747692 0.061843455 -0.022324935 16 1 0.008618178 -0.009908812 0.006579830 17 1 -0.002257848 0.000155637 0.000942599 18 1 0.000215294 0.000425900 -0.002001679 19 1 0.011011260 0.011142818 0.007999077 20 8 -0.035005234 -0.006580637 0.019304240 21 8 -0.026362207 0.006567536 0.018239285 22 1 -0.003396049 0.001914975 0.002120009 23 1 -0.004274321 -0.000882374 0.000206251 ------------------------------------------------------------------- Cartesian Forces: Max 0.064473602 RMS 0.020051358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073818415 RMS 0.012570111 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.12084 -0.00507 0.00049 0.00237 0.00473 Eigenvalues --- 0.01213 0.01498 0.02029 0.02197 0.02371 Eigenvalues --- 0.02860 0.03219 0.03432 0.03798 0.03986 Eigenvalues --- 0.04514 0.04883 0.04962 0.05831 0.06847 Eigenvalues --- 0.07469 0.08400 0.08540 0.08779 0.09612 Eigenvalues --- 0.09848 0.10693 0.10987 0.11211 0.11613 Eigenvalues --- 0.12017 0.12410 0.13037 0.14273 0.17083 Eigenvalues --- 0.18421 0.19899 0.21291 0.23467 0.26177 Eigenvalues --- 0.27438 0.29156 0.31293 0.31587 0.32094 Eigenvalues --- 0.32191 0.32431 0.32805 0.33184 0.33679 Eigenvalues --- 0.33869 0.34332 0.34524 0.34701 0.35500 Eigenvalues --- 0.35924 0.35981 0.39723 0.47398 0.51536 Eigenvalues --- 0.58492 0.60621 0.64395 Eigenvectors required to have negative eigenvalues: R6 D17 D44 D38 D3 1 0.46665 0.26557 0.21746 -0.21650 -0.19583 D18 R16 D19 A9 D45 1 0.17417 -0.17120 0.16184 -0.15865 0.15378 RFO step: Lambda0=1.730408017D-02 Lambda=-5.75052048D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.371 Iteration 1 RMS(Cart)= 0.04168256 RMS(Int)= 0.00497423 Iteration 2 RMS(Cart)= 0.01082935 RMS(Int)= 0.00037155 Iteration 3 RMS(Cart)= 0.00001796 RMS(Int)= 0.00037147 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77068 -0.03745 0.00000 -0.07723 -0.07730 2.69338 R2 2.56602 0.02438 0.00000 0.03117 0.03112 2.59714 R3 2.05503 0.00017 0.00000 0.00123 0.00123 2.05626 R4 2.84533 0.01908 0.00000 0.00612 0.00638 2.85171 R5 2.06381 -0.00297 0.00000 -0.00273 -0.00273 2.06108 R6 4.15634 -0.01537 0.00000 0.25478 0.25478 4.41111 R7 2.93738 -0.00950 0.00000 -0.00243 -0.00239 2.93499 R8 2.07181 0.00363 0.00000 0.00362 0.00362 2.07543 R9 2.07302 -0.00043 0.00000 -0.00074 -0.00074 2.07228 R10 2.84282 0.00452 0.00000 0.00800 0.00784 2.85066 R11 2.07062 0.00511 0.00000 0.00179 0.00179 2.07241 R12 2.07325 -0.00107 0.00000 0.00007 0.00007 2.07332 R13 2.60627 0.02062 0.00000 0.00159 0.00156 2.60782 R14 2.06426 -0.00333 0.00000 -0.00233 -0.00233 2.06193 R15 2.05369 0.00281 0.00000 -0.00037 -0.00037 2.05333 R16 2.54224 0.07382 0.00000 0.01374 0.01398 2.55622 R17 2.06490 -0.00098 0.00000 -0.00798 -0.00798 2.05692 R18 2.52996 0.04872 0.00000 0.01658 0.01674 2.54671 R19 2.07438 0.00195 0.00000 0.00157 0.00157 2.07595 R20 2.07598 -0.00198 0.00000 -0.00162 -0.00162 2.07435 R21 2.68285 0.00999 0.00000 0.00951 0.00935 2.69221 R22 2.67695 0.01289 0.00000 0.00258 0.00234 2.67930 R23 2.06688 -0.00121 0.00000 -0.00583 -0.00583 2.06105 R24 2.54121 0.04357 0.00000 0.02997 0.02997 2.57119 A1 2.08527 -0.00896 0.00000 0.00600 0.00601 2.09128 A2 2.04973 0.00872 0.00000 0.01356 0.01343 2.06315 A3 2.14361 0.00085 0.00000 -0.01742 -0.01756 2.12605 A4 1.96869 0.01586 0.00000 0.03480 0.03392 2.00261 A5 2.04835 -0.00281 0.00000 0.01024 0.00947 2.05781 A6 1.71305 -0.00999 0.00000 -0.02851 -0.02783 1.68522 A7 2.03690 -0.00933 0.00000 0.00219 0.00116 2.03807 A8 1.70052 0.00159 0.00000 -0.03839 -0.03788 1.66265 A9 1.93034 0.00472 0.00000 -0.00019 -0.00031 1.93003 A10 2.00268 -0.00062 0.00000 -0.00073 -0.00045 2.00223 A11 1.71648 0.00959 0.00000 0.02372 0.02393 1.74040 A12 2.00475 -0.00185 0.00000 -0.00816 -0.00848 1.99627 A13 1.92086 0.00088 0.00000 -0.01249 -0.01268 1.90818 A14 1.94055 -0.00451 0.00000 0.00425 0.00423 1.94478 A15 1.85866 -0.00169 0.00000 -0.00601 -0.00597 1.85269 A16 1.99020 -0.00824 0.00000 -0.00922 -0.00944 1.98075 A17 1.92383 -0.00479 0.00000 -0.00908 -0.00873 1.91510 A18 1.94592 0.00438 0.00000 0.00722 0.00686 1.95278 A19 1.72476 0.01997 0.00000 0.03236 0.03223 1.75699 A20 1.99984 -0.00669 0.00000 -0.01519 -0.01490 1.98494 A21 1.86127 -0.00293 0.00000 -0.00346 -0.00338 1.85789 A22 2.09147 0.00673 0.00000 0.00783 0.00755 2.09902 A23 2.03192 -0.00318 0.00000 -0.00327 -0.00300 2.02893 A24 2.09228 -0.00375 0.00000 -0.00583 -0.00587 2.08640 A25 2.12184 -0.00756 0.00000 -0.01105 -0.01149 2.11035 A26 2.15286 -0.00493 0.00000 -0.01012 -0.01084 2.14202 A27 1.98107 0.01500 0.00000 0.03462 0.03414 2.01522 A28 1.90449 -0.00808 0.00000 -0.03447 -0.03446 1.87002 A29 1.84090 -0.01422 0.00000 -0.04272 -0.04196 1.79894 A30 1.75725 0.02151 0.00000 -0.00927 -0.00938 1.74787 A31 2.00213 0.01770 0.00000 0.05385 0.05262 2.05475 A32 1.93688 -0.01644 0.00000 0.00049 -0.00023 1.93665 A33 2.00046 -0.00064 0.00000 0.01605 0.01459 2.01505 A34 1.92179 -0.00053 0.00000 0.00038 0.00038 1.92217 A35 1.90405 0.00247 0.00000 0.00369 0.00369 1.90775 A36 1.90593 0.00229 0.00000 0.00629 0.00633 1.91226 A37 1.92117 -0.00171 0.00000 -0.00733 -0.00724 1.91393 A38 1.92726 -0.00248 0.00000 -0.00076 -0.00073 1.92653 A39 1.88304 0.00006 0.00000 -0.00217 -0.00238 1.88066 A40 1.99016 0.02081 0.00000 0.03647 0.03614 2.02631 A41 1.92657 -0.02057 0.00000 -0.01062 -0.01026 1.91631 A42 1.98867 0.00154 0.00000 0.00556 0.00523 1.99391 A43 1.83246 0.01688 0.00000 0.00644 0.00678 1.83924 A44 1.83467 0.02089 0.00000 0.00834 0.00826 1.84293 D1 0.72154 0.00144 0.00000 -0.04869 -0.04895 0.67259 D2 -3.11760 0.00274 0.00000 0.01355 0.01392 -3.10368 D3 -1.05261 0.00056 0.00000 -0.00112 -0.00083 -1.05344 D4 -2.32028 -0.00520 0.00000 -0.07080 -0.07122 -2.39150 D5 0.12377 -0.00390 0.00000 -0.00856 -0.00835 0.11541 D6 2.18876 -0.00607 0.00000 -0.02323 -0.02310 2.16566 D7 -0.15985 0.00337 0.00000 0.04604 0.04590 -0.11394 D8 -3.03569 -0.01072 0.00000 -0.02300 -0.02234 -3.05804 D9 2.87636 0.01081 0.00000 0.07134 0.07091 2.94727 D10 0.00051 -0.00328 0.00000 0.00231 0.00267 0.00318 D11 -0.70303 -0.00752 0.00000 0.02949 0.02985 -0.67318 D12 1.33374 -0.00108 0.00000 0.02857 0.02902 1.36276 D13 -2.98425 0.00171 0.00000 0.03210 0.03249 -2.95176 D14 3.13124 -0.01150 0.00000 -0.03562 -0.03560 3.09564 D15 -1.11517 -0.00506 0.00000 -0.03654 -0.03644 -1.15161 D16 0.85002 -0.00227 0.00000 -0.03301 -0.03297 0.81705 D17 1.07926 -0.01431 0.00000 -0.01189 -0.01215 1.06712 D18 3.11604 -0.00787 0.00000 -0.01280 -0.01298 3.10305 D19 -1.20196 -0.00509 0.00000 -0.00928 -0.00951 -1.21147 D20 0.93876 -0.00386 0.00000 -0.01240 -0.01218 0.92658 D21 3.09805 0.00425 0.00000 0.00704 0.00765 3.10570 D22 -1.09985 0.00738 0.00000 0.00485 0.00500 -1.09485 D23 -1.05826 -0.01848 0.00000 -0.03405 -0.03449 -1.09275 D24 1.10103 -0.01036 0.00000 -0.01461 -0.01465 1.08638 D25 -3.09687 -0.00724 0.00000 -0.01679 -0.01730 -3.11418 D26 3.09173 -0.01055 0.00000 -0.01625 -0.01636 3.07537 D27 -1.03217 -0.00243 0.00000 0.00319 0.00348 -1.02869 D28 1.05312 0.00070 0.00000 0.00100 0.00083 1.05395 D29 0.19624 -0.00638 0.00000 -0.02007 -0.01967 0.17657 D30 2.11738 0.01064 0.00000 0.00900 0.00928 2.12666 D31 -2.10216 0.00666 0.00000 0.00338 0.00373 -2.09843 D32 -1.71981 -0.01840 0.00000 -0.04114 -0.04098 -1.76079 D33 0.20134 -0.00138 0.00000 -0.01207 -0.01203 0.18930 D34 2.26498 -0.00536 0.00000 -0.01769 -0.01758 2.24740 D35 2.50822 -0.01408 0.00000 -0.02846 -0.02827 2.47995 D36 -1.85382 0.00294 0.00000 0.00062 0.00068 -1.85314 D37 0.20982 -0.00104 0.00000 -0.00501 -0.00486 0.20495 D38 0.36604 0.00572 0.00000 0.00302 0.00345 0.36949 D39 3.12094 0.00424 0.00000 -0.00185 -0.00157 3.11937 D40 -1.67408 0.00305 0.00000 -0.00144 -0.00115 -1.67523 D41 1.08083 0.00156 0.00000 -0.00631 -0.00618 1.07465 D42 2.63799 -0.00237 0.00000 -0.01012 -0.00969 2.62830 D43 -0.89029 -0.00385 0.00000 -0.01499 -0.01471 -0.90501 D44 -0.41146 -0.00802 0.00000 -0.02145 -0.02148 -0.43293 D45 2.48856 0.00234 0.00000 0.03569 0.03624 2.52480 D46 3.13023 -0.00671 0.00000 -0.01712 -0.01706 3.11317 D47 -0.25294 0.00364 0.00000 0.04002 0.04066 -0.21228 D48 2.08514 -0.01371 0.00000 -0.01709 -0.01766 2.06749 D49 -1.93318 -0.01208 0.00000 0.01234 0.01212 -1.92106 D50 0.02458 -0.00121 0.00000 0.02725 0.02812 0.05270 D51 2.28944 0.00042 0.00000 0.05669 0.05789 2.34733 D52 -2.27712 -0.00090 0.00000 -0.04627 -0.04670 -2.32382 D53 -0.01225 0.00073 0.00000 -0.01683 -0.01693 -0.02919 D54 1.93916 -0.00177 0.00000 -0.02057 -0.02043 1.91874 D55 -0.07533 0.00281 0.00000 0.02331 0.02346 -0.05187 D56 -2.37788 -0.00627 0.00000 -0.06950 -0.06923 -2.44711 D57 2.20011 -0.00013 0.00000 -0.01276 -0.01281 2.18730 D58 -1.97257 -0.00029 0.00000 -0.01452 -0.01452 -1.98709 D59 0.13153 -0.00428 0.00000 -0.02110 -0.02108 0.11045 D60 -2.20601 -0.00022 0.00000 0.00472 0.00470 -2.20131 D61 1.96164 0.00053 0.00000 0.00065 0.00058 1.96222 D62 -0.13864 0.00405 0.00000 0.01139 0.01129 -0.12735 D63 0.09426 -0.00360 0.00000 0.00276 0.00293 0.09720 D64 2.35992 0.00834 0.00000 0.04870 0.04884 2.40877 Item Value Threshold Converged? Maximum Force 0.073818 0.000450 NO RMS Force 0.012570 0.000300 NO Maximum Displacement 0.185747 0.001800 NO RMS Displacement 0.043462 0.001200 NO Predicted change in Energy=-1.431826D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679940 -0.727116 1.477136 2 6 0 1.012401 -1.435285 0.285759 3 6 0 2.101042 -0.799715 -0.543802 4 6 0 2.047463 0.751190 -0.607345 5 6 0 1.065674 1.359145 0.363255 6 6 0 0.649733 0.646878 1.469633 7 1 0 0.528100 -1.299229 2.390178 8 1 0 0.991780 -2.525313 0.317292 9 1 0 2.980786 -1.109633 0.036025 10 1 0 2.989226 1.169793 -0.232454 11 1 0 1.007145 2.448667 0.371620 12 1 0 0.477114 1.235598 2.366434 13 6 0 -0.748839 -0.618337 -1.010160 14 6 0 -2.416447 0.023291 0.282782 15 6 0 -0.707978 0.731531 -0.932970 16 1 0 -0.572155 -1.075621 -1.981990 17 1 0 -3.478467 0.049405 0.003082 18 1 0 -2.314550 -0.038508 1.373994 19 1 0 -0.549120 1.261284 -1.873009 20 8 0 -1.798004 -1.109100 -0.321256 21 8 0 -1.767318 1.183966 -0.208838 22 1 0 1.933706 1.114670 -1.636272 23 1 0 2.223673 -1.237558 -1.541694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425276 0.000000 3 C 2.471638 1.509060 0.000000 4 C 2.898374 2.578695 1.553131 0.000000 5 C 2.396248 2.796012 2.560355 1.508504 0.000000 6 C 1.374346 2.422496 2.872777 2.505668 1.380001 7 H 1.088125 2.163709 3.366289 3.936729 3.385906 8 H 2.162405 1.090679 2.224777 3.564393 3.885433 9 H 2.741718 2.010711 1.098270 2.178917 3.141592 10 H 3.442930 3.311014 2.182835 1.096672 2.022567 11 H 3.378583 3.884905 3.547759 2.218572 1.091125 12 H 2.164309 3.427733 3.905011 3.397648 2.091505 13 C 2.870519 2.334261 2.893477 3.139613 3.014824 14 C 3.402528 3.726184 4.665650 4.609627 3.730435 15 C 3.140474 3.023260 3.222850 2.774684 2.284719 16 H 3.695233 2.789778 3.048031 3.476965 3.756427 17 H 4.479750 4.738365 5.670186 5.603662 4.742822 18 H 3.074376 3.768799 4.873893 4.855562 3.794857 19 H 4.085069 3.790793 3.610798 2.933316 2.760075 20 O 3.085503 2.893655 3.917628 4.281372 3.842062 21 O 3.533244 3.851226 4.360206 3.859878 2.895483 22 H 3.828500 3.323444 2.210512 1.097154 2.193481 23 H 3.428848 2.201332 1.096601 2.204354 3.422377 6 7 8 9 10 6 C 0.000000 7 H 2.156277 0.000000 8 H 3.392297 2.452578 0.000000 9 H 3.251826 3.404946 2.457521 0.000000 10 H 2.940029 4.362500 4.236251 2.295198 0.000000 11 H 2.140052 4.283782 4.974300 4.082816 2.434969 12 H 1.086573 2.535451 4.313736 4.147203 3.615143 13 C 3.115469 3.695468 2.903177 3.904610 4.216084 14 C 3.346481 3.854936 4.255888 5.520374 5.549886 15 C 2.760987 4.085975 3.880640 4.235070 3.788418 16 H 4.046445 4.514024 3.135952 4.086188 4.559188 17 H 4.421514 4.854855 5.168269 6.562500 6.568242 18 H 3.043990 3.271499 4.269969 5.565793 5.671922 19 H 3.603887 5.088359 4.637899 4.661104 3.901241 20 O 3.504591 3.577539 3.193164 4.792128 5.302717 21 O 2.991298 4.264984 4.652761 5.278735 4.756624 22 H 3.393238 4.900504 4.237111 2.973294 1.757232 23 H 3.885419 4.282335 2.575209 1.754646 2.845263 11 12 13 14 15 11 H 0.000000 12 H 2.394108 0.000000 13 C 3.794642 4.042453 0.000000 14 C 4.196584 3.766164 2.205516 0.000000 15 C 2.755387 3.541835 1.352691 2.213261 0.000000 16 H 4.522640 5.035026 1.088475 3.120610 2.093965 17 H 5.100293 4.758057 2.987208 1.098545 3.002849 18 H 4.269010 3.225162 2.910643 1.097700 2.914810 19 H 2.978288 4.361960 2.077829 3.109176 1.090663 20 O 4.583300 4.230537 1.347659 1.424655 2.224921 21 O 3.103876 3.416455 2.219845 1.417824 1.360613 22 H 2.582575 4.261214 3.254440 4.878290 2.760421 23 H 4.327698 4.943727 3.082497 5.142875 3.583634 16 17 18 19 20 16 H 0.000000 17 H 3.694975 0.000000 18 H 3.920991 1.800509 0.000000 19 H 2.339558 3.683673 3.917809 0.000000 20 O 2.064428 2.066708 2.070473 3.096186 0.000000 21 O 3.110983 2.064018 2.073466 2.063844 2.296025 22 H 3.346078 5.754467 5.332842 2.498392 4.538731 23 H 2.834914 6.046239 5.525796 3.747313 4.204742 21 22 23 21 O 0.000000 22 H 3.967361 0.000000 23 H 4.854718 2.371920 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 -0.789877 0.722388 1.425404 2 6 0 -1.070521 1.409998 0.208916 3 6 0 -2.089184 0.735813 -0.677121 4 6 0 -1.987926 -0.813395 -0.720900 5 6 0 -1.049029 -1.384002 0.312765 6 6 0 -0.720308 -0.650167 1.434297 7 1 0 -0.709152 1.306766 2.339735 8 1 0 -1.082753 2.500404 0.230046 9 1 0 -3.010437 1.025281 -0.153959 10 1 0 -2.938149 -1.255733 -0.398253 11 1 0 -0.960217 -2.471255 0.336161 12 1 0 -0.584945 -1.225633 2.345974 13 6 0 0.787466 0.632878 -0.971231 14 6 0 2.392377 0.051339 0.425328 15 6 0 0.780379 -0.716867 -0.882283 16 1 0 0.656259 1.076182 -1.956647 17 1 0 3.469524 0.053495 0.209571 18 1 0 2.223754 0.119876 1.507832 19 1 0 0.693062 -1.259347 -1.824428 20 8 0 1.779251 1.159926 -0.226404 21 8 0 1.806971 -1.131975 -0.091675 22 1 0 -1.802632 -1.182577 -1.737324 23 1 0 -2.164347 1.161019 -1.685132 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9250821 1.0388557 0.9662490 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 654.5443038412 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.13D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoTSDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999322 0.035213 0.000171 -0.010792 Ang= 4.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.460272992 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0086 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 0.010259746 -0.038583779 -0.012849116 2 6 -0.015434191 0.026451151 0.011091102 3 6 0.009942364 -0.003868491 0.003931627 4 6 0.010404770 0.002560825 0.008642857 5 6 -0.021585783 -0.005149225 -0.028679188 6 6 0.023242128 0.024124193 0.018023823 7 1 -0.012602396 0.001729501 -0.000866225 8 1 -0.002901289 0.001825339 -0.003279667 9 1 0.009243214 0.004158027 -0.007276504 10 1 0.009351307 -0.004360975 -0.008433521 11 1 -0.001007284 -0.002257864 -0.000386567 12 1 -0.011963491 -0.004571404 0.003030119 13 6 0.025903057 -0.042133081 -0.017210419 14 6 -0.013618518 -0.002076077 0.009298330 15 6 0.014446792 0.041795113 -0.016001951 16 1 0.007267935 -0.008540568 0.005857358 17 1 -0.001418451 0.000156470 0.000362074 18 1 -0.000012095 0.000377446 -0.001306263 19 1 0.009390630 0.008429953 0.007249109 20 8 -0.024601733 -0.004786686 0.014153221 21 8 -0.017570396 0.004150440 0.013137951 22 1 -0.002910912 0.001145541 0.001431867 23 1 -0.003825404 -0.000575850 0.000079981 ------------------------------------------------------------------- Cartesian Forces: Max 0.042133081 RMS 0.014017821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050818397 RMS 0.008808362 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.12291 -0.00093 0.00054 0.00237 0.00475 Eigenvalues --- 0.01223 0.01497 0.02023 0.02202 0.02365 Eigenvalues --- 0.02836 0.03237 0.03455 0.03765 0.03968 Eigenvalues --- 0.04511 0.04860 0.04956 0.05830 0.06825 Eigenvalues --- 0.07466 0.08400 0.08539 0.08771 0.09605 Eigenvalues --- 0.09836 0.10663 0.11010 0.11211 0.11612 Eigenvalues --- 0.11992 0.12399 0.12995 0.14242 0.17076 Eigenvalues --- 0.18425 0.20039 0.21254 0.23840 0.26203 Eigenvalues --- 0.27435 0.29205 0.31326 0.31585 0.32088 Eigenvalues --- 0.32188 0.32430 0.32804 0.33186 0.33679 Eigenvalues --- 0.33856 0.34327 0.34524 0.34703 0.35499 Eigenvalues --- 0.35925 0.35978 0.39685 0.47391 0.51499 Eigenvalues --- 0.58479 0.60573 0.64209 Eigenvectors required to have negative eigenvalues: R6 D17 D44 D38 D3 1 0.47562 0.26563 0.21530 -0.21272 -0.19786 D18 R16 D19 A9 D45 1 0.17454 -0.16814 0.16316 -0.15916 0.15501 RFO step: Lambda0=7.601567090D-03 Lambda=-3.74324820D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.414 Iteration 1 RMS(Cart)= 0.05073199 RMS(Int)= 0.00566904 Iteration 2 RMS(Cart)= 0.01218780 RMS(Int)= 0.00046845 Iteration 3 RMS(Cart)= 0.00002104 RMS(Int)= 0.00046837 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69338 -0.02140 0.00000 -0.03447 -0.03446 2.65892 R2 2.59714 0.01772 0.00000 0.02567 0.02560 2.62274 R3 2.05626 0.00012 0.00000 0.00069 0.00069 2.05695 R4 2.85171 0.01323 0.00000 0.00214 0.00240 2.85411 R5 2.06108 -0.00186 0.00000 -0.00213 -0.00213 2.05895 R6 4.41111 -0.00939 0.00000 0.26197 0.26197 4.67308 R7 2.93499 -0.00605 0.00000 -0.00043 -0.00038 2.93461 R8 2.07543 0.00239 0.00000 0.00285 0.00285 2.07828 R9 2.07228 -0.00027 0.00000 -0.00057 -0.00057 2.07171 R10 2.85066 0.00374 0.00000 0.00802 0.00785 2.85851 R11 2.07241 0.00348 0.00000 0.00078 0.00078 2.07319 R12 2.07332 -0.00066 0.00000 0.00095 0.00095 2.07427 R13 2.60782 0.01411 0.00000 0.00502 0.00493 2.61275 R14 2.06193 -0.00220 0.00000 -0.00160 -0.00160 2.06033 R15 2.05333 0.00192 0.00000 -0.00066 -0.00066 2.05266 R16 2.55622 0.05082 0.00000 0.01415 0.01446 2.57068 R17 2.05692 -0.00046 0.00000 -0.00709 -0.00709 2.04983 R18 2.54671 0.03429 0.00000 0.01500 0.01522 2.56193 R19 2.07595 0.00128 0.00000 0.00126 0.00126 2.07721 R20 2.07435 -0.00132 0.00000 -0.00107 -0.00107 2.07328 R21 2.69221 0.00630 0.00000 0.00667 0.00648 2.69869 R22 2.67930 0.00867 0.00000 0.00040 0.00010 2.67940 R23 2.06105 -0.00079 0.00000 -0.00453 -0.00453 2.05652 R24 2.57119 0.02983 0.00000 0.02792 0.02790 2.59909 A1 2.09128 -0.00668 0.00000 0.00182 0.00196 2.09324 A2 2.06315 0.00672 0.00000 0.01186 0.01163 2.07478 A3 2.12605 0.00035 0.00000 -0.01184 -0.01207 2.11398 A4 2.00261 0.01135 0.00000 0.02792 0.02688 2.02949 A5 2.05781 -0.00170 0.00000 0.01097 0.01007 2.06788 A6 1.68522 -0.00633 0.00000 -0.03296 -0.03234 1.65288 A7 2.03807 -0.00676 0.00000 0.00553 0.00455 2.04261 A8 1.66265 0.00107 0.00000 -0.03611 -0.03563 1.62702 A9 1.93003 0.00212 0.00000 -0.00079 -0.00081 1.92922 A10 2.00223 -0.00073 0.00000 -0.00470 -0.00439 1.99784 A11 1.74040 0.00804 0.00000 0.02859 0.02872 1.76912 A12 1.99627 -0.00211 0.00000 -0.00978 -0.01009 1.98618 A13 1.90818 0.00002 0.00000 -0.00874 -0.00886 1.89932 A14 1.94478 -0.00261 0.00000 0.00231 0.00215 1.94693 A15 1.85269 -0.00138 0.00000 -0.00549 -0.00541 1.84728 A16 1.98075 -0.00505 0.00000 -0.00438 -0.00455 1.97620 A17 1.91510 -0.00329 0.00000 -0.00653 -0.00633 1.90877 A18 1.95278 0.00239 0.00000 0.00147 0.00107 1.95386 A19 1.75699 0.01436 0.00000 0.03474 0.03464 1.79163 A20 1.98494 -0.00515 0.00000 -0.01820 -0.01801 1.96693 A21 1.85789 -0.00203 0.00000 -0.00366 -0.00354 1.85435 A22 2.09902 0.00511 0.00000 0.00475 0.00442 2.10344 A23 2.02893 -0.00219 0.00000 -0.00564 -0.00549 2.02344 A24 2.08640 -0.00300 0.00000 -0.00771 -0.00784 2.07856 A25 2.11035 -0.00566 0.00000 -0.01292 -0.01377 2.09658 A26 2.14202 -0.00376 0.00000 -0.00791 -0.00904 2.13297 A27 2.01522 0.01113 0.00000 0.03446 0.03348 2.04870 A28 1.87002 -0.00579 0.00000 -0.03923 -0.03910 1.83092 A29 1.79894 -0.01123 0.00000 -0.04908 -0.04801 1.75093 A30 1.74787 0.01532 0.00000 -0.00885 -0.00893 1.73895 A31 2.05475 0.01334 0.00000 0.06036 0.05863 2.11338 A32 1.93665 -0.01147 0.00000 0.00041 -0.00053 1.93611 A33 2.01505 -0.00028 0.00000 0.01175 0.00976 2.02481 A34 1.92217 -0.00030 0.00000 0.00047 0.00046 1.92263 A35 1.90775 0.00174 0.00000 0.00197 0.00195 1.90970 A36 1.91226 0.00156 0.00000 0.00458 0.00460 1.91686 A37 1.91393 -0.00116 0.00000 -0.00612 -0.00599 1.90794 A38 1.92653 -0.00177 0.00000 0.00053 0.00062 1.92715 A39 1.88066 -0.00002 0.00000 -0.00145 -0.00170 1.87896 A40 2.02631 0.01591 0.00000 0.03825 0.03786 2.06417 A41 1.91631 -0.01398 0.00000 -0.01133 -0.01084 1.90547 A42 1.99391 0.00097 0.00000 0.00301 0.00268 1.99658 A43 1.83924 0.01152 0.00000 0.00595 0.00641 1.84566 A44 1.84293 0.01450 0.00000 0.00851 0.00839 1.85132 D1 0.67259 0.00007 0.00000 -0.04892 -0.04921 0.62338 D2 -3.10368 0.00210 0.00000 0.02027 0.02052 -3.08317 D3 -1.05344 -0.00019 0.00000 0.00212 0.00233 -1.05111 D4 -2.39150 -0.00550 0.00000 -0.07473 -0.07512 -2.46662 D5 0.11541 -0.00347 0.00000 -0.00554 -0.00540 0.11001 D6 2.16566 -0.00577 0.00000 -0.02369 -0.02358 2.14207 D7 -0.11394 0.00353 0.00000 0.06573 0.06541 -0.04853 D8 -3.05804 -0.00840 0.00000 -0.02345 -0.02272 -3.08076 D9 2.94727 0.00959 0.00000 0.09361 0.09302 3.04029 D10 0.00318 -0.00235 0.00000 0.00443 0.00488 0.00806 D11 -0.67318 -0.00460 0.00000 0.01817 0.01840 -0.65478 D12 1.36276 -0.00005 0.00000 0.02306 0.02341 1.38616 D13 -2.95176 0.00208 0.00000 0.02912 0.02937 -2.92239 D14 3.09564 -0.00841 0.00000 -0.05214 -0.05221 3.04342 D15 -1.15161 -0.00386 0.00000 -0.04725 -0.04721 -1.19882 D16 0.81705 -0.00173 0.00000 -0.04119 -0.04124 0.77581 D17 1.06712 -0.00918 0.00000 -0.03120 -0.03143 1.03569 D18 3.10305 -0.00463 0.00000 -0.02631 -0.02642 3.07663 D19 -1.21147 -0.00249 0.00000 -0.02025 -0.02045 -1.23192 D20 0.92658 -0.00300 0.00000 -0.02695 -0.02680 0.89978 D21 3.10570 0.00354 0.00000 -0.00291 -0.00211 3.10359 D22 -1.09485 0.00509 0.00000 -0.00995 -0.00978 -1.10463 D23 -1.09275 -0.01376 0.00000 -0.04399 -0.04460 -1.13735 D24 1.08638 -0.00722 0.00000 -0.01996 -0.01991 1.06647 D25 -3.11418 -0.00567 0.00000 -0.02699 -0.02758 3.14143 D26 3.07537 -0.00743 0.00000 -0.03205 -0.03226 3.04311 D27 -1.02869 -0.00089 0.00000 -0.00802 -0.00758 -1.03627 D28 1.05395 0.00066 0.00000 -0.01505 -0.01525 1.03870 D29 0.17657 -0.00401 0.00000 -0.01003 -0.00970 0.16687 D30 2.12666 0.00876 0.00000 0.02610 0.02634 2.15300 D31 -2.09843 0.00560 0.00000 0.01825 0.01855 -2.07988 D32 -1.76079 -0.01353 0.00000 -0.03716 -0.03706 -1.79785 D33 0.18930 -0.00076 0.00000 -0.00103 -0.00102 0.18828 D34 2.24740 -0.00392 0.00000 -0.00888 -0.00881 2.23859 D35 2.47995 -0.01029 0.00000 -0.02638 -0.02625 2.45370 D36 -1.85314 0.00248 0.00000 0.00975 0.00979 -1.84336 D37 0.20495 -0.00068 0.00000 0.00190 0.00200 0.20695 D38 0.36949 0.00438 0.00000 0.01636 0.01680 0.38629 D39 3.11937 0.00342 0.00000 -0.00882 -0.00852 3.11085 D40 -1.67523 0.00203 0.00000 0.00561 0.00579 -1.66944 D41 1.07465 0.00107 0.00000 -0.01957 -0.01953 1.05512 D42 2.62830 -0.00163 0.00000 -0.00241 -0.00200 2.62630 D43 -0.90501 -0.00259 0.00000 -0.02759 -0.02732 -0.93233 D44 -0.43293 -0.00614 0.00000 -0.04582 -0.04596 -0.47890 D45 2.52480 0.00352 0.00000 0.03306 0.03371 2.55851 D46 3.11317 -0.00540 0.00000 -0.02040 -0.02050 3.09268 D47 -0.21228 0.00425 0.00000 0.05848 0.05917 -0.15310 D48 2.06749 -0.01116 0.00000 -0.01501 -0.01578 2.05171 D49 -1.92106 -0.00881 0.00000 0.01326 0.01295 -1.90811 D50 0.05270 -0.00051 0.00000 0.04047 0.04170 0.09440 D51 2.34733 0.00183 0.00000 0.06873 0.07042 2.41776 D52 -2.32382 -0.00147 0.00000 -0.04497 -0.04553 -2.36935 D53 -0.02919 0.00087 0.00000 -0.01671 -0.01681 -0.04599 D54 1.91874 -0.00114 0.00000 -0.02407 -0.02387 1.89487 D55 -0.05187 0.00195 0.00000 0.02441 0.02452 -0.02735 D56 -2.44711 -0.00559 0.00000 -0.08206 -0.08134 -2.52846 D57 2.18730 -0.00044 0.00000 -0.01684 -0.01687 2.17042 D58 -1.98709 -0.00044 0.00000 -0.01883 -0.01880 -2.00590 D59 0.11045 -0.00327 0.00000 -0.02259 -0.02250 0.08795 D60 -2.20131 0.00014 0.00000 0.00866 0.00863 -2.19268 D61 1.96222 0.00063 0.00000 0.00474 0.00464 1.96686 D62 -0.12735 0.00309 0.00000 0.01275 0.01258 -0.11477 D63 0.09720 -0.00275 0.00000 0.00181 0.00204 0.09924 D64 2.40877 0.00756 0.00000 0.04814 0.04835 2.45711 Item Value Threshold Converged? Maximum Force 0.050818 0.000450 NO RMS Force 0.008808 0.000300 NO Maximum Displacement 0.224811 0.001800 NO RMS Displacement 0.051758 0.001200 NO Predicted change in Energy=-1.133258D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704503 -0.745023 1.493085 2 6 0 1.076571 -1.456564 0.337649 3 6 0 2.139817 -0.820471 -0.526055 4 6 0 2.042077 0.725728 -0.632372 5 6 0 1.042199 1.327854 0.329826 6 6 0 0.663258 0.642047 1.468985 7 1 0 0.500253 -1.298133 2.408050 8 1 0 1.047649 -2.545359 0.366132 9 1 0 3.053478 -1.081008 0.027895 10 1 0 2.989081 1.173371 -0.306194 11 1 0 0.959575 2.414874 0.313343 12 1 0 0.435311 1.229970 2.353444 13 6 0 -0.772962 -0.575578 -1.047369 14 6 0 -2.446954 0.027379 0.280231 15 6 0 -0.706999 0.775249 -0.900906 16 1 0 -0.546330 -1.047687 -1.997301 17 1 0 -3.506525 0.075561 -0.008301 18 1 0 -2.356046 -0.088578 1.367426 19 1 0 -0.508105 1.380249 -1.783366 20 8 0 -1.828816 -1.085537 -0.366876 21 8 0 -1.777566 1.201019 -0.149724 22 1 0 1.886283 1.056767 -1.667261 23 1 0 2.245153 -1.286128 -1.512941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407039 0.000000 3 C 2.478456 1.510328 0.000000 4 C 2.910289 2.575955 1.552929 0.000000 5 C 2.400840 2.784642 2.559805 1.512659 0.000000 6 C 1.387892 2.419694 2.880862 2.514726 1.382610 7 H 1.088490 2.154949 3.394893 3.964518 3.392423 8 H 2.151507 1.089551 2.228018 3.561728 3.873387 9 H 2.788791 2.035965 1.099781 2.173288 3.152622 10 H 3.483810 3.314934 2.178301 1.097084 2.053956 11 H 3.382573 3.873282 3.544717 2.217972 1.090280 12 H 2.171009 3.419373 3.924431 3.427981 2.114929 13 C 2.943726 2.472890 2.969178 3.128908 2.968927 14 C 3.464001 3.823691 4.733647 4.633782 3.723961 15 C 3.167769 3.113861 3.284996 2.762604 2.209020 16 H 3.720079 2.872800 3.071087 3.421678 3.685395 17 H 4.545358 4.844776 5.740394 5.621314 4.730059 18 H 3.132678 3.835972 4.932922 4.899568 3.825044 19 H 4.089294 3.880388 3.665445 2.873432 2.621405 20 O 3.161188 3.012522 3.980658 4.281936 3.814784 21 O 3.556201 3.930188 4.424244 3.879242 2.863063 22 H 3.825028 3.315439 2.211483 1.097658 2.185023 23 H 3.420905 2.195295 1.096302 2.205494 3.416986 6 7 8 9 10 6 C 0.000000 7 H 2.161646 0.000000 8 H 3.394642 2.454515 0.000000 9 H 3.280063 3.497320 2.506407 0.000000 10 H 2.973721 4.435056 4.248544 2.279909 0.000000 11 H 2.136873 4.287797 4.961295 4.084985 2.458465 12 H 1.086223 2.529527 4.310159 4.195664 3.687631 13 C 3.142829 3.752743 3.031938 4.006657 4.214396 14 C 3.385908 3.869189 4.340346 5.616667 5.586383 15 C 2.740754 4.087244 3.963662 4.295294 3.764730 16 H 4.041465 4.534884 3.220187 4.130514 4.504672 17 H 4.459863 4.876480 5.267820 6.661277 6.594455 18 H 3.108106 3.271752 4.315495 5.660584 5.741420 19 H 3.534801 5.075281 4.738260 4.692902 3.801992 20 O 3.544766 3.629045 3.307934 4.898230 5.321511 21 O 2.981659 4.239862 4.720518 5.345857 4.769295 22 H 3.391729 4.906608 4.220581 2.967488 1.755638 23 H 3.887433 4.291736 2.559413 1.752039 2.838803 11 12 13 14 15 11 H 0.000000 12 H 2.416788 0.000000 13 C 3.714300 4.035524 0.000000 14 C 4.160008 3.748585 2.219984 0.000000 15 C 2.634433 3.478856 1.360344 2.232003 0.000000 16 H 4.426754 5.008026 1.084721 3.155201 2.133305 17 H 5.051920 4.737993 2.995999 1.099211 3.020539 18 H 4.286223 3.240752 2.928235 1.097134 2.934431 19 H 2.760565 4.245682 2.106442 3.138124 1.088264 20 O 4.526665 4.229419 1.355713 1.428084 2.237451 21 O 3.029821 3.341185 2.229639 1.417876 1.375379 22 H 2.574108 4.278013 3.181258 4.860999 2.718762 23 H 4.322666 4.955322 3.135388 5.191978 3.652269 16 17 18 19 20 16 H 0.000000 17 H 3.739059 0.000000 18 H 3.939080 1.800881 0.000000 19 H 2.437643 3.720697 3.936982 0.000000 20 O 2.074727 2.071577 2.068744 3.135414 0.000000 21 O 3.160089 2.067839 2.073510 2.076641 2.297416 22 H 3.233459 5.726892 5.340271 2.418929 4.481343 23 H 2.843209 6.099176 5.558928 3.842281 4.236854 21 22 23 21 O 0.000000 22 H 3.968314 0.000000 23 H 4.922045 2.375239 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 -0.831865 0.791075 1.401097 2 6 0 -1.174382 1.412504 0.186080 3 6 0 -2.149595 0.667648 -0.694397 4 6 0 -1.961988 -0.873891 -0.701399 5 6 0 -0.988381 -1.361154 0.348745 6 6 0 -0.713990 -0.590402 1.463313 7 1 0 -0.711395 1.406632 2.290696 8 1 0 -1.206361 2.500991 0.150129 9 1 0 -3.106660 0.906423 -0.208051 10 1 0 -2.900598 -1.355942 -0.401012 11 1 0 -0.846002 -2.440752 0.402649 12 1 0 -0.506133 -1.112481 2.392888 13 6 0 0.797517 0.561615 -1.039801 14 6 0 2.421952 0.133363 0.411454 15 6 0 0.796660 -0.780135 -0.815650 16 1 0 0.601062 0.964582 -2.027547 17 1 0 3.497528 0.129884 0.184765 18 1 0 2.261957 0.306078 1.483030 19 1 0 0.682462 -1.445235 -1.669418 20 8 0 1.782844 1.169815 -0.334691 21 8 0 1.843392 -1.099657 0.017371 22 1 0 -1.728662 -1.254232 -1.704272 23 1 0 -2.222645 1.069059 -1.711948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9216418 1.0179694 0.9505556 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 651.4401933914 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.13D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoTSDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999559 0.027560 -0.000397 -0.011065 Ang= 3.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.471323621 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0089 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 0.009115626 -0.025314354 -0.008021201 2 6 -0.010514677 0.019136077 0.008469192 3 6 0.006903761 -0.002922929 0.002945612 4 6 0.007314509 0.002449665 0.007207728 5 6 -0.016592903 -0.003743180 -0.019476570 6 6 0.020344848 0.015826239 0.013634420 7 1 -0.011014977 0.001134654 -0.001744904 8 1 -0.002130089 0.001117100 -0.002784213 9 1 0.006131413 0.002784845 -0.005916406 10 1 0.006118090 -0.002914047 -0.006393122 11 1 0.000088558 -0.001272447 0.000239004 12 1 -0.009779340 -0.003332553 0.001238412 13 6 0.015605538 -0.026885262 -0.013577762 14 6 -0.008166431 -0.002184922 0.006173432 15 6 0.007376196 0.027533671 -0.010411415 16 1 0.005636119 -0.006748020 0.004683136 17 1 -0.000745514 0.000189146 -0.000040803 18 1 -0.000150942 0.000371667 -0.000792922 19 1 0.006967631 0.005546164 0.005822178 20 8 -0.016557780 -0.003329502 0.009402316 21 8 -0.010381308 0.002335860 0.008527086 22 1 -0.002275480 0.000555882 0.000879065 23 1 -0.003292849 -0.000333755 -0.000062263 ------------------------------------------------------------------- Cartesian Forces: Max 0.027533671 RMS 0.009646009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033124431 RMS 0.005842424 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.12406 0.00048 0.00237 0.00434 0.00545 Eigenvalues --- 0.01259 0.01494 0.01997 0.02202 0.02403 Eigenvalues --- 0.02797 0.03254 0.03487 0.03719 0.04004 Eigenvalues --- 0.04498 0.04886 0.04968 0.05848 0.06796 Eigenvalues --- 0.07462 0.08399 0.08538 0.08764 0.09600 Eigenvalues --- 0.09807 0.10644 0.10988 0.11208 0.11605 Eigenvalues --- 0.11898 0.12376 0.12941 0.14340 0.17018 Eigenvalues --- 0.18359 0.19950 0.21206 0.23812 0.26174 Eigenvalues --- 0.27420 0.29181 0.31321 0.31576 0.32077 Eigenvalues --- 0.32185 0.32430 0.32802 0.33187 0.33674 Eigenvalues --- 0.33835 0.34324 0.34522 0.34702 0.35494 Eigenvalues --- 0.35918 0.35972 0.39615 0.47406 0.51457 Eigenvalues --- 0.58462 0.60526 0.64148 Eigenvectors required to have negative eigenvalues: R6 D17 D44 D38 D3 1 0.48408 0.26503 0.21247 -0.20962 -0.19894 D18 R16 D19 A9 D45 1 0.17414 -0.16571 0.16354 -0.15912 0.15649 RFO step: Lambda0=2.462477301D-03 Lambda=-2.31521498D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05998733 RMS(Int)= 0.00340204 Iteration 2 RMS(Cart)= 0.00335656 RMS(Int)= 0.00125237 Iteration 3 RMS(Cart)= 0.00000547 RMS(Int)= 0.00125236 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00125236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65892 -0.01471 0.00000 -0.06682 -0.06696 2.59196 R2 2.62274 0.01108 0.00000 0.03443 0.03470 2.65744 R3 2.05695 0.00002 0.00000 -0.00053 -0.00053 2.05642 R4 2.85411 0.00867 0.00000 0.01036 0.01046 2.86457 R5 2.05895 -0.00113 0.00000 -0.00181 -0.00181 2.05715 R6 4.67308 -0.00630 0.00000 0.01114 0.01114 4.68422 R7 2.93461 -0.00341 0.00000 0.00016 -0.00020 2.93441 R8 2.07828 0.00145 0.00000 0.00185 0.00185 2.08013 R9 2.07171 -0.00012 0.00000 0.00054 0.00054 2.07225 R10 2.85851 0.00270 0.00000 0.00921 0.00897 2.86748 R11 2.07319 0.00219 0.00000 0.00291 0.00291 2.07609 R12 2.07427 -0.00034 0.00000 0.00115 0.00115 2.07543 R13 2.61275 0.00946 0.00000 0.00429 0.00472 2.61747 R14 2.06033 -0.00128 0.00000 -0.00237 -0.00237 2.05796 R15 2.05266 0.00126 0.00000 -0.00050 -0.00050 2.05216 R16 2.57068 0.03312 0.00000 0.03378 0.03438 2.60506 R17 2.04983 0.00001 0.00000 -0.00572 -0.00572 2.04411 R18 2.56193 0.02252 0.00000 0.04070 0.04086 2.60279 R19 2.07721 0.00074 0.00000 0.00131 0.00131 2.07852 R20 2.07328 -0.00084 0.00000 -0.00184 -0.00184 2.07144 R21 2.69869 0.00355 0.00000 -0.00130 -0.00181 2.69688 R22 2.67940 0.00570 0.00000 0.00992 0.00945 2.68884 R23 2.05652 -0.00036 0.00000 -0.00859 -0.00859 2.04793 R24 2.59909 0.01840 0.00000 0.02478 0.02502 2.62411 A1 2.09324 -0.00369 0.00000 -0.00601 -0.00612 2.08712 A2 2.07478 0.00416 0.00000 0.02621 0.02380 2.09858 A3 2.11398 -0.00027 0.00000 -0.01539 -0.01775 2.09623 A4 2.02949 0.00746 0.00000 0.05176 0.05168 2.08117 A5 2.06788 -0.00128 0.00000 0.00589 0.00515 2.07303 A6 1.65288 -0.00275 0.00000 0.01772 0.01800 1.67089 A7 2.04261 -0.00437 0.00000 -0.01711 -0.01959 2.02302 A8 1.62702 0.00082 0.00000 -0.01203 -0.01291 1.61411 A9 1.92922 -0.00013 0.00000 -0.06960 -0.07008 1.85914 A10 1.99784 -0.00066 0.00000 -0.01252 -0.01286 1.98498 A11 1.76912 0.00622 0.00000 0.06454 0.06519 1.83432 A12 1.98618 -0.00202 0.00000 -0.02899 -0.02939 1.95679 A13 1.89932 -0.00058 0.00000 -0.01530 -0.01534 1.88398 A14 1.94693 -0.00123 0.00000 0.00517 0.00452 1.95146 A15 1.84728 -0.00098 0.00000 -0.00684 -0.00647 1.84081 A16 1.97620 -0.00318 0.00000 -0.01117 -0.01174 1.96446 A17 1.90877 -0.00225 0.00000 -0.00802 -0.00747 1.90130 A18 1.95386 0.00138 0.00000 -0.00124 -0.00272 1.95114 A19 1.79163 0.00975 0.00000 0.07054 0.07040 1.86202 A20 1.96693 -0.00359 0.00000 -0.03238 -0.03214 1.93479 A21 1.85435 -0.00135 0.00000 -0.01121 -0.01081 1.84354 A22 2.10344 0.00290 0.00000 0.01809 0.01909 2.12253 A23 2.02344 -0.00119 0.00000 -0.00282 -0.00288 2.02056 A24 2.07856 -0.00180 0.00000 -0.00951 -0.01055 2.06801 A25 2.09658 -0.00392 0.00000 -0.01824 -0.02098 2.07560 A26 2.13297 -0.00267 0.00000 -0.02124 -0.02693 2.10604 A27 2.04870 0.00739 0.00000 0.05646 0.05025 2.09895 A28 1.83092 -0.00339 0.00000 -0.01756 -0.01704 1.81388 A29 1.75093 -0.00834 0.00000 -0.09582 -0.09439 1.65654 A30 1.73895 0.01025 0.00000 0.02988 0.02958 1.76852 A31 2.11338 0.00897 0.00000 0.06772 0.06522 2.17860 A32 1.93611 -0.00744 0.00000 -0.01408 -0.01407 1.92204 A33 2.02481 -0.00008 0.00000 0.00464 0.00353 2.02834 A34 1.92263 -0.00011 0.00000 0.00218 0.00216 1.92479 A35 1.90970 0.00105 0.00000 0.00467 0.00469 1.91439 A36 1.91686 0.00077 0.00000 -0.00025 -0.00031 1.91655 A37 1.90794 -0.00066 0.00000 0.00158 0.00179 1.90973 A38 1.92715 -0.00117 0.00000 -0.00624 -0.00594 1.92121 A39 1.87896 0.00014 0.00000 -0.00193 -0.00242 1.87654 A40 2.06417 0.01106 0.00000 0.08485 0.08305 2.14722 A41 1.90547 -0.00882 0.00000 -0.00707 -0.00781 1.89766 A42 1.99658 0.00053 0.00000 0.01220 0.00837 2.00495 A43 1.84566 0.00711 0.00000 0.01285 0.01309 1.85875 A44 1.85132 0.00934 0.00000 0.01377 0.01424 1.86556 D1 0.62338 -0.00056 0.00000 -0.06225 -0.06198 0.56140 D2 -3.08317 0.00131 0.00000 0.00487 0.00557 -3.07760 D3 -1.05111 -0.00109 0.00000 -0.06462 -0.06458 -1.11569 D4 -2.46662 -0.00495 0.00000 -0.16706 -0.16736 -2.63398 D5 0.11001 -0.00308 0.00000 -0.09993 -0.09982 0.01020 D6 2.14207 -0.00548 0.00000 -0.16943 -0.16996 1.97211 D7 -0.04853 0.00313 0.00000 0.07085 0.07005 0.02152 D8 -3.08076 -0.00625 0.00000 -0.12037 -0.11646 3.08596 D9 3.04029 0.00775 0.00000 0.17931 0.17654 -3.06635 D10 0.00806 -0.00163 0.00000 -0.01190 -0.00997 -0.00191 D11 -0.65478 -0.00276 0.00000 0.02605 0.02588 -0.62889 D12 1.38616 0.00005 0.00000 0.04167 0.04184 1.42800 D13 -2.92239 0.00161 0.00000 0.05839 0.05812 -2.86427 D14 3.04342 -0.00554 0.00000 -0.04726 -0.04713 2.99630 D15 -1.19882 -0.00273 0.00000 -0.03164 -0.03117 -1.22999 D16 0.77581 -0.00118 0.00000 -0.01492 -0.01489 0.76092 D17 1.03569 -0.00456 0.00000 0.04586 0.04555 1.08124 D18 3.07663 -0.00175 0.00000 0.06148 0.06151 3.13814 D19 -1.23192 -0.00019 0.00000 0.07821 0.07779 -1.15414 D20 0.89978 -0.00186 0.00000 0.01118 0.01067 0.91045 D21 3.10359 0.00287 0.00000 0.03501 0.03605 3.13964 D22 -1.10463 0.00342 0.00000 0.02073 0.02049 -1.08414 D23 -1.13735 -0.00920 0.00000 -0.04144 -0.04172 -1.17907 D24 1.06647 -0.00447 0.00000 -0.01761 -0.01635 1.05012 D25 3.14143 -0.00392 0.00000 -0.03189 -0.03190 3.10953 D26 3.04311 -0.00471 0.00000 0.00300 0.00197 3.04508 D27 -1.03627 0.00002 0.00000 0.02683 0.02735 -1.00892 D28 1.03870 0.00057 0.00000 0.01255 0.01179 1.05049 D29 0.16687 -0.00229 0.00000 -0.01194 -0.01134 0.15553 D30 2.15300 0.00647 0.00000 0.06341 0.06398 2.21698 D31 -2.07988 0.00421 0.00000 0.04369 0.04439 -2.03549 D32 -1.79785 -0.00922 0.00000 -0.07479 -0.07463 -1.87248 D33 0.18828 -0.00045 0.00000 0.00056 0.00069 0.18897 D34 2.23859 -0.00271 0.00000 -0.01916 -0.01890 2.21969 D35 2.45370 -0.00696 0.00000 -0.06009 -0.06005 2.39365 D36 -1.84336 0.00181 0.00000 0.01526 0.01526 -1.82809 D37 0.20695 -0.00045 0.00000 -0.00446 -0.00433 0.20262 D38 0.38629 0.00280 0.00000 0.00479 0.00613 0.39242 D39 3.11085 0.00211 0.00000 0.01690 0.01810 3.12895 D40 -1.66944 0.00112 0.00000 -0.02288 -0.02257 -1.69201 D41 1.05512 0.00042 0.00000 -0.01076 -0.01060 1.04452 D42 2.62630 -0.00119 0.00000 -0.03513 -0.03400 2.59230 D43 -0.93233 -0.00189 0.00000 -0.02301 -0.02203 -0.95436 D44 -0.47890 -0.00456 0.00000 -0.03723 -0.03787 -0.51677 D45 2.55851 0.00379 0.00000 0.14042 0.14315 2.70165 D46 3.09268 -0.00404 0.00000 -0.05157 -0.05221 3.04047 D47 -0.15310 0.00432 0.00000 0.12608 0.12881 -0.02429 D48 2.05171 -0.00840 0.00000 -0.09365 -0.09550 1.95621 D49 -1.90811 -0.00614 0.00000 0.00029 0.00022 -1.90789 D50 0.09440 0.00010 0.00000 0.00659 0.00723 0.10163 D51 2.41776 0.00236 0.00000 0.10053 0.10296 2.52071 D52 -2.36935 -0.00126 0.00000 -0.07352 -0.07539 -2.44474 D53 -0.04599 0.00101 0.00000 0.02042 0.02033 -0.02566 D54 1.89487 -0.00037 0.00000 -0.01247 -0.01264 1.88223 D55 -0.02735 0.00100 0.00000 -0.00235 -0.00267 -0.03002 D56 -2.52846 -0.00432 0.00000 -0.10526 -0.10443 -2.63288 D57 2.17042 -0.00052 0.00000 -0.01435 -0.01428 2.15614 D58 -2.00590 -0.00041 0.00000 -0.00782 -0.00759 -2.01349 D59 0.08795 -0.00211 0.00000 -0.01556 -0.01513 0.07281 D60 -2.19268 0.00031 0.00000 0.02239 0.02245 -2.17023 D61 1.96686 0.00070 0.00000 0.02391 0.02383 1.99068 D62 -0.11477 0.00209 0.00000 0.02674 0.02649 -0.08828 D63 0.09924 -0.00202 0.00000 -0.02872 -0.02861 0.07062 D64 2.45711 0.00578 0.00000 0.09891 0.09763 2.55475 Item Value Threshold Converged? Maximum Force 0.033124 0.000450 NO RMS Force 0.005842 0.000300 NO Maximum Displacement 0.226879 0.001800 NO RMS Displacement 0.060058 0.001200 NO Predicted change in Energy=-1.379934D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726258 -0.742116 1.507767 2 6 0 1.101240 -1.419822 0.375778 3 6 0 2.148673 -0.813919 -0.537244 4 6 0 2.063657 0.732766 -0.645890 5 6 0 1.089130 1.333501 0.350068 6 6 0 0.729610 0.664135 1.508176 7 1 0 0.380193 -1.287379 2.383628 8 1 0 1.036219 -2.506457 0.369830 9 1 0 3.114391 -1.068811 -0.074551 10 1 0 3.049856 1.160805 -0.419696 11 1 0 0.997656 2.418443 0.327490 12 1 0 0.387196 1.218594 2.376869 13 6 0 -0.761835 -0.594456 -1.035635 14 6 0 -2.492462 0.009088 0.264693 15 6 0 -0.708030 0.775150 -0.888477 16 1 0 -0.452815 -1.133185 -1.921266 17 1 0 -3.542104 0.065286 -0.059162 18 1 0 -2.436391 -0.108151 1.353121 19 1 0 -0.431237 1.445325 -1.693895 20 8 0 -1.853616 -1.100547 -0.365606 21 8 0 -1.800473 1.185981 -0.136113 22 1 0 1.827703 1.057321 -1.668231 23 1 0 2.162086 -1.291550 -1.524255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371605 0.000000 3 C 2.492086 1.515863 0.000000 4 C 2.932942 2.569764 1.552825 0.000000 5 C 2.404190 2.753470 2.553697 1.517405 0.000000 6 C 1.406254 2.400690 2.895190 2.534638 1.385107 7 H 1.088212 2.137502 3.447199 4.011610 3.392193 8 H 2.122234 1.088594 2.219239 3.546813 3.840374 9 H 2.883339 2.092554 1.100757 2.162441 3.170661 10 H 3.568660 3.330093 2.173818 1.098622 2.113482 11 H 3.384649 3.839967 3.538470 2.219309 1.089025 12 H 2.171332 3.387546 3.965598 3.490505 2.147985 13 C 2.950444 2.478783 2.961016 3.145922 3.010526 14 C 3.531245 3.868956 4.781274 4.702243 3.819576 15 C 3.178248 3.112829 3.287744 2.782606 2.252895 16 H 3.647111 2.788129 2.963983 3.382454 3.690677 17 H 4.618017 4.894422 5.778106 5.675768 4.819146 18 H 3.229268 3.897502 5.009431 4.995360 3.938753 19 H 4.046645 3.852415 3.619111 2.798312 2.549863 20 O 3.208387 3.063129 4.016208 4.334123 3.885426 21 O 3.578305 3.933470 4.444802 3.923873 2.933930 22 H 3.812889 3.292713 2.209909 1.098268 2.166863 23 H 3.399506 2.179901 1.096586 2.208861 3.399296 6 7 8 9 10 6 C 0.000000 7 H 2.167237 0.000000 8 H 3.382675 2.443747 0.000000 9 H 3.345939 3.683240 2.565756 0.000000 10 H 3.057272 4.580320 4.257569 2.257095 0.000000 11 H 2.131541 4.282767 4.925233 4.099164 2.520212 12 H 1.085956 2.505993 4.280823 4.321954 3.861849 13 C 3.206156 3.670931 2.977260 4.021670 4.241381 14 C 3.515265 3.797744 4.334813 5.719594 5.701941 15 C 2.796977 4.018075 3.923606 4.321293 3.806599 16 H 4.048403 4.387459 3.058140 4.017395 4.448125 17 H 4.589413 4.814701 5.268675 6.752433 6.692092 18 H 3.262519 3.222681 4.333330 5.811394 5.903562 19 H 3.494436 4.975167 4.693503 4.638387 3.717868 20 O 3.646672 3.547266 3.296755 4.976627 5.400063 21 O 3.062243 4.149930 4.683684 5.407751 4.858678 22 H 3.383780 4.900048 4.180987 2.952257 1.750203 23 H 3.882309 4.294963 2.516175 1.748753 2.832354 11 12 13 14 15 11 H 0.000000 12 H 2.451990 0.000000 13 C 3.745862 4.031453 0.000000 14 C 4.241446 3.770493 2.247262 0.000000 15 C 2.662396 3.472556 1.378540 2.258506 0.000000 16 H 4.446891 4.970961 1.081696 3.200526 2.184842 17 H 5.127989 4.764847 3.019711 1.099904 3.037046 18 H 4.385007 3.283437 2.957497 1.096159 2.965167 19 H 2.659829 4.158408 2.168711 3.185513 1.083720 20 O 4.581858 4.233299 1.377335 1.427127 2.259203 21 O 3.092478 3.331972 2.248970 1.422875 1.388620 22 H 2.554316 4.296965 3.135961 4.847557 2.667879 23 H 4.306844 4.966873 3.045325 5.153330 3.593470 16 17 18 19 20 16 H 0.000000 17 H 3.800983 0.000000 18 H 3.963191 1.802006 0.000000 19 H 2.588606 3.775494 3.964624 0.000000 20 O 2.093654 2.074625 2.068453 3.204525 0.000000 21 O 3.222032 2.072476 2.072918 2.090156 2.298630 22 H 3.172240 5.692808 5.354380 2.292163 4.461539 23 H 2.649605 6.043615 5.552091 3.774200 4.183875 21 22 23 21 O 0.000000 22 H 3.940508 0.000000 23 H 4.875138 2.376917 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 -0.830870 0.761232 1.432779 2 6 0 -1.167673 1.391054 0.261802 3 6 0 -2.140864 0.719586 -0.686814 4 6 0 -1.993936 -0.825264 -0.742642 5 6 0 -1.054230 -1.359413 0.322325 6 6 0 -0.783188 -0.643528 1.476693 7 1 0 -0.553296 1.344445 2.308576 8 1 0 -1.141913 2.478741 0.225596 9 1 0 -3.139080 0.950996 -0.284719 10 1 0 -2.974850 -1.283652 -0.556475 11 1 0 -0.922333 -2.440302 0.338401 12 1 0 -0.468942 -1.159128 2.379304 13 6 0 0.798610 0.596298 -1.021342 14 6 0 2.476221 0.096868 0.388047 15 6 0 0.786584 -0.769510 -0.834804 16 1 0 0.519186 1.096961 -1.938580 17 1 0 3.543367 0.071141 0.122851 18 1 0 2.356429 0.243467 1.467733 19 1 0 0.578811 -1.472818 -1.632699 20 8 0 1.832979 1.162691 -0.309773 21 8 0 1.850393 -1.116575 -0.012538 22 1 0 -1.690740 -1.170200 -1.740282 23 1 0 -2.117552 1.167487 -1.687484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9123547 0.9941805 0.9324591 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 647.5603163969 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoTSDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 -0.015596 -0.000475 0.007595 Ang= -1.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485463895 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0092 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 0.001956355 -0.002726495 0.008154755 2 6 0.003217055 -0.001002519 -0.006747481 3 6 0.002888569 -0.000900221 0.002251282 4 6 0.001582134 0.000882580 0.003699045 5 6 -0.006404749 -0.000982850 -0.002063003 6 6 0.012021417 0.006060443 0.001541311 7 1 -0.005925826 0.000464543 -0.001995199 8 1 -0.002271269 0.000001917 -0.002143231 9 1 0.001036137 -0.000420803 -0.002284129 10 1 0.000960894 -0.000516261 -0.002173553 11 1 0.000038019 0.000042970 -0.000355337 12 1 -0.004796424 0.000017901 -0.001126485 13 6 0.002830284 -0.000206884 -0.003301874 14 6 -0.000464530 -0.000308748 0.000660455 15 6 -0.004737118 0.000801990 -0.006116549 16 1 0.003061108 -0.003782064 0.003463465 17 1 -0.000119776 -0.000039599 -0.000144627 18 1 -0.000308276 0.000182056 0.000180748 19 1 0.003630840 0.002271887 0.003139959 20 8 -0.003691852 -0.001090853 0.002047729 21 8 -0.001949376 0.000746249 0.003290125 22 1 -0.000561086 0.000039658 0.000211175 23 1 -0.001992530 0.000465101 -0.000188581 ------------------------------------------------------------------- Cartesian Forces: Max 0.012021417 RMS 0.003103509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006313616 RMS 0.001744631 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.12348 0.00051 0.00236 0.00427 0.00528 Eigenvalues --- 0.01359 0.01543 0.01803 0.02305 0.02363 Eigenvalues --- 0.02743 0.03108 0.03455 0.03585 0.03959 Eigenvalues --- 0.04510 0.04743 0.04939 0.05813 0.06707 Eigenvalues --- 0.07454 0.08389 0.08532 0.08748 0.09571 Eigenvalues --- 0.09702 0.10544 0.10933 0.11176 0.11436 Eigenvalues --- 0.11606 0.12329 0.12844 0.14181 0.16892 Eigenvalues --- 0.18309 0.19966 0.21080 0.24023 0.26129 Eigenvalues --- 0.27370 0.29156 0.31301 0.31553 0.32058 Eigenvalues --- 0.32180 0.32429 0.32800 0.33186 0.33665 Eigenvalues --- 0.33802 0.34318 0.34517 0.34694 0.35476 Eigenvalues --- 0.35895 0.35961 0.39454 0.47397 0.51367 Eigenvalues --- 0.58432 0.60305 0.63768 Eigenvectors required to have negative eigenvalues: R6 D17 D44 D38 D3 1 -0.48389 -0.26432 -0.21510 0.20830 0.20044 D18 D19 R16 A9 D45 1 -0.17526 -0.16509 0.16344 0.16074 -0.15740 RFO step: Lambda0=8.545929764D-07 Lambda=-8.10532798D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05710564 RMS(Int)= 0.00290237 Iteration 2 RMS(Cart)= 0.00282876 RMS(Int)= 0.00105965 Iteration 3 RMS(Cart)= 0.00000806 RMS(Int)= 0.00105963 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59196 0.00631 0.00000 0.06977 0.07038 2.66233 R2 2.65744 0.00524 0.00000 0.01104 0.01185 2.66928 R3 2.05642 0.00005 0.00000 -0.00277 -0.00277 2.05365 R4 2.86457 0.00090 0.00000 -0.00822 -0.00817 2.85640 R5 2.05715 0.00015 0.00000 0.00012 0.00012 2.05727 R6 4.68422 -0.00099 0.00000 -0.16809 -0.16809 4.51613 R7 2.93441 0.00030 0.00000 0.00704 0.00622 2.94063 R8 2.08013 0.00005 0.00000 -0.00243 -0.00243 2.07770 R9 2.07225 -0.00006 0.00000 0.00156 0.00156 2.07380 R10 2.86748 0.00045 0.00000 -0.00284 -0.00352 2.86396 R11 2.07609 0.00021 0.00000 0.00012 0.00012 2.07622 R12 2.07543 -0.00006 0.00000 0.00125 0.00125 2.07667 R13 2.61747 -0.00065 0.00000 -0.00693 -0.00675 2.61073 R14 2.05796 0.00005 0.00000 -0.00025 -0.00025 2.05771 R15 2.05216 0.00062 0.00000 0.00222 0.00222 2.05438 R16 2.60506 0.00393 0.00000 0.00614 0.00672 2.61178 R17 2.04411 -0.00008 0.00000 -0.00202 -0.00202 2.04208 R18 2.60279 0.00507 0.00000 0.02390 0.02406 2.62684 R19 2.07852 0.00015 0.00000 0.00079 0.00079 2.07931 R20 2.07144 0.00014 0.00000 0.00144 0.00144 2.07288 R21 2.69688 0.00013 0.00000 -0.00744 -0.00791 2.68897 R22 2.68884 0.00010 0.00000 0.00418 0.00372 2.69257 R23 2.04793 0.00000 0.00000 -0.00545 -0.00545 2.04248 R24 2.62411 0.00404 0.00000 0.00274 0.00295 2.62706 A1 2.08712 -0.00254 0.00000 -0.02276 -0.02297 2.06415 A2 2.09858 0.00151 0.00000 0.00208 -0.00263 2.09595 A3 2.09623 0.00092 0.00000 0.01368 0.00868 2.10491 A4 2.08117 0.00044 0.00000 0.01003 0.01026 2.09143 A5 2.07303 0.00105 0.00000 0.00298 0.00134 2.07437 A6 1.67089 -0.00101 0.00000 0.01498 0.01446 1.68535 A7 2.02302 -0.00078 0.00000 0.01338 0.01302 2.03604 A8 1.61411 0.00220 0.00000 0.03229 0.03230 1.64641 A9 1.85914 -0.00260 0.00000 -0.10049 -0.10033 1.75882 A10 1.98498 -0.00017 0.00000 -0.01831 -0.01840 1.96658 A11 1.83432 0.00171 0.00000 0.03926 0.03933 1.87364 A12 1.95679 -0.00106 0.00000 -0.02109 -0.02211 1.93468 A13 1.88398 0.00029 0.00000 0.02068 0.02062 1.90460 A14 1.95146 -0.00036 0.00000 -0.01615 -0.01720 1.93426 A15 1.84081 -0.00021 0.00000 0.00348 0.00395 1.84477 A16 1.96446 0.00087 0.00000 0.01115 0.01071 1.97517 A17 1.90130 -0.00015 0.00000 0.00107 0.00078 1.90208 A18 1.95114 -0.00082 0.00000 -0.01569 -0.01586 1.93528 A19 1.86202 0.00170 0.00000 0.03263 0.03241 1.89444 A20 1.93479 -0.00126 0.00000 -0.01849 -0.01827 1.91652 A21 1.84354 -0.00026 0.00000 -0.00912 -0.00902 1.83452 A22 2.12253 0.00064 0.00000 0.00220 0.00317 2.12571 A23 2.02056 -0.00036 0.00000 -0.00392 -0.00437 2.01619 A24 2.06801 -0.00028 0.00000 0.00426 0.00372 2.07173 A25 2.07560 0.00015 0.00000 -0.00354 -0.00466 2.07094 A26 2.10604 -0.00035 0.00000 -0.00909 -0.01409 2.09195 A27 2.09895 -0.00007 0.00000 0.00180 -0.00342 2.09553 A28 1.81388 0.00173 0.00000 0.03340 0.03346 1.84734 A29 1.65654 -0.00492 0.00000 -0.10132 -0.10079 1.55575 A30 1.76852 0.00200 0.00000 0.02544 0.02481 1.79333 A31 2.17860 0.00337 0.00000 0.04682 0.04663 2.22523 A32 1.92204 -0.00222 0.00000 -0.00915 -0.00940 1.91265 A33 2.02834 -0.00022 0.00000 -0.00937 -0.00997 2.01837 A34 1.92479 -0.00011 0.00000 -0.00192 -0.00194 1.92285 A35 1.91439 0.00032 0.00000 -0.00017 -0.00016 1.91423 A36 1.91655 0.00016 0.00000 -0.00180 -0.00182 1.91474 A37 1.90973 -0.00011 0.00000 0.00699 0.00722 1.91695 A38 1.92121 -0.00019 0.00000 -0.00545 -0.00521 1.91600 A39 1.87654 -0.00007 0.00000 0.00250 0.00202 1.87856 A40 2.14722 0.00371 0.00000 0.06505 0.06310 2.21031 A41 1.89766 -0.00057 0.00000 0.00414 0.00304 1.90070 A42 2.00495 -0.00079 0.00000 0.00784 0.00401 2.00896 A43 1.85875 0.00172 0.00000 0.00313 0.00336 1.86211 A44 1.86556 0.00124 0.00000 0.00262 0.00300 1.86856 D1 0.56140 -0.00030 0.00000 0.00843 0.00851 0.56992 D2 -3.07760 0.00103 0.00000 0.06982 0.06977 -3.00783 D3 -1.11569 -0.00234 0.00000 -0.03915 -0.03942 -1.15511 D4 -2.63398 -0.00259 0.00000 -0.14087 -0.14015 -2.77413 D5 0.01020 -0.00126 0.00000 -0.07948 -0.07890 -0.06870 D6 1.97211 -0.00463 0.00000 -0.18845 -0.18809 1.78402 D7 0.02152 0.00108 0.00000 0.02283 0.02243 0.04395 D8 3.08596 -0.00292 0.00000 -0.13787 -0.13741 2.94855 D9 -3.06635 0.00335 0.00000 0.17228 0.17225 -2.89410 D10 -0.00191 -0.00065 0.00000 0.01159 0.01241 0.01050 D11 -0.62889 -0.00037 0.00000 -0.01217 -0.01218 -0.64107 D12 1.42800 0.00099 0.00000 0.02828 0.02830 1.45630 D13 -2.86427 0.00121 0.00000 0.04453 0.04417 -2.82010 D14 2.99630 -0.00216 0.00000 -0.06901 -0.06891 2.92739 D15 -1.22999 -0.00080 0.00000 -0.02856 -0.02844 -1.25843 D16 0.76092 -0.00058 0.00000 -0.01230 -0.01256 0.74836 D17 1.08124 -0.00022 0.00000 0.02477 0.02497 1.10621 D18 3.13814 0.00114 0.00000 0.06522 0.06544 -3.07961 D19 -1.15414 0.00136 0.00000 0.08148 0.08132 -1.07281 D20 0.91045 -0.00164 0.00000 0.00602 0.00686 0.91731 D21 3.13964 0.00062 0.00000 0.02780 0.02815 -3.11539 D22 -1.08414 -0.00054 0.00000 -0.00437 -0.00446 -1.08859 D23 -1.17907 -0.00229 0.00000 -0.01026 -0.01061 -1.18967 D24 1.05012 -0.00002 0.00000 0.01152 0.01069 1.06081 D25 3.10953 -0.00118 0.00000 -0.02065 -0.02192 3.08761 D26 3.04508 -0.00171 0.00000 -0.01531 -0.01439 3.03069 D27 -1.00892 0.00055 0.00000 0.00647 0.00691 -1.00201 D28 1.05049 -0.00061 0.00000 -0.02571 -0.02571 1.02479 D29 0.15553 -0.00011 0.00000 -0.00724 -0.00720 0.14833 D30 2.21698 0.00243 0.00000 0.04084 0.04084 2.25781 D31 -2.03549 0.00155 0.00000 0.02123 0.02129 -2.01420 D32 -1.87248 -0.00231 0.00000 -0.05860 -0.05864 -1.93112 D33 0.18897 0.00023 0.00000 -0.01052 -0.01061 0.17836 D34 2.21969 -0.00066 0.00000 -0.03013 -0.03015 2.18954 D35 2.39365 -0.00204 0.00000 -0.06630 -0.06606 2.32759 D36 -1.82809 0.00050 0.00000 -0.01822 -0.01802 -1.84612 D37 0.20262 -0.00039 0.00000 -0.03783 -0.03757 0.16506 D38 0.39242 0.00153 0.00000 0.03768 0.03817 0.43059 D39 3.12895 0.00146 0.00000 0.04539 0.04575 -3.10849 D40 -1.69201 0.00011 0.00000 0.00884 0.00879 -1.68322 D41 1.04452 0.00005 0.00000 0.01655 0.01637 1.06089 D42 2.59230 0.00011 0.00000 0.01080 0.01106 2.60336 D43 -0.95436 0.00005 0.00000 0.01851 0.01864 -0.93572 D44 -0.51677 -0.00150 0.00000 -0.04106 -0.04112 -0.55789 D45 2.70165 0.00250 0.00000 0.11946 0.11954 2.82119 D46 3.04047 -0.00143 0.00000 -0.04714 -0.04714 2.99333 D47 -0.02429 0.00257 0.00000 0.11338 0.11352 0.08923 D48 1.95621 -0.00375 0.00000 -0.09932 -0.10036 1.85585 D49 -1.90789 -0.00127 0.00000 0.00120 0.00167 -1.90622 D50 0.10163 -0.00027 0.00000 -0.01556 -0.01593 0.08569 D51 2.52071 0.00221 0.00000 0.08496 0.08610 2.60681 D52 -2.44474 -0.00153 0.00000 -0.05850 -0.06010 -2.50484 D53 -0.02566 0.00095 0.00000 0.04202 0.04194 0.01627 D54 1.88223 0.00182 0.00000 0.02645 0.02617 1.90840 D55 -0.03002 -0.00028 0.00000 -0.01949 -0.01963 -0.04964 D56 -2.63288 -0.00285 0.00000 -0.07962 -0.07946 -2.71234 D57 2.15614 -0.00008 0.00000 -0.01041 -0.01040 2.14574 D58 -2.01349 -0.00009 0.00000 -0.00848 -0.00832 -2.02181 D59 0.07281 -0.00042 0.00000 -0.00963 -0.00932 0.06350 D60 -2.17023 0.00054 0.00000 0.03417 0.03420 -2.13603 D61 1.99068 0.00069 0.00000 0.04126 0.04112 2.03181 D62 -0.08828 0.00097 0.00000 0.03443 0.03417 -0.05411 D63 0.07062 -0.00116 0.00000 -0.04670 -0.04667 0.02395 D64 2.55475 0.00316 0.00000 0.07118 0.06956 2.62431 Item Value Threshold Converged? Maximum Force 0.006314 0.000450 NO RMS Force 0.001745 0.000300 NO Maximum Displacement 0.256070 0.001800 NO RMS Displacement 0.057298 0.001200 NO Predicted change in Energy=-5.276753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729451 -0.712756 1.525671 2 6 0 1.093232 -1.392616 0.346560 3 6 0 2.156359 -0.812865 -0.558099 4 6 0 2.096252 0.740142 -0.635870 5 6 0 1.129587 1.350033 0.359350 6 6 0 0.779000 0.698898 1.526293 7 1 0 0.244687 -1.249672 2.336680 8 1 0 0.939312 -2.468956 0.291974 9 1 0 3.132536 -1.115741 -0.152905 10 1 0 3.098661 1.146652 -0.443419 11 1 0 1.033295 2.433796 0.316039 12 1 0 0.337540 1.255629 2.349104 13 6 0 -0.727077 -0.612653 -0.991140 14 6 0 -2.503136 -0.026169 0.271748 15 6 0 -0.718164 0.764479 -0.874464 16 1 0 -0.354773 -1.205473 -1.814368 17 1 0 -3.543833 0.016390 -0.083000 18 1 0 -2.479603 -0.128642 1.363620 19 1 0 -0.401201 1.473490 -1.626155 20 8 0 -1.836136 -1.129067 -0.331150 21 8 0 -1.814426 1.159303 -0.116221 22 1 0 1.842880 1.071948 -1.652408 23 1 0 2.100466 -1.256145 -1.560439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408846 0.000000 3 C 2.527485 1.511541 0.000000 4 C 2.941311 2.553404 1.556114 0.000000 5 C 2.403229 2.742920 2.564001 1.515543 0.000000 6 C 1.412523 2.421764 2.920142 2.532153 1.381537 7 H 1.086744 2.168188 3.496432 4.027866 3.383984 8 H 2.156452 1.088659 2.224064 3.535210 3.824319 9 H 2.958856 2.117755 1.099471 2.179780 3.217802 10 H 3.598314 3.330719 2.177336 1.098686 2.136130 11 H 3.384718 3.827003 3.544883 2.214604 1.088894 12 H 2.169372 3.405063 4.004822 3.502693 2.143682 13 C 2.909610 2.389834 2.922637 3.150786 3.020457 14 C 3.534592 3.847939 4.797752 4.750302 3.885650 15 C 3.168353 3.070035 3.294083 2.824616 2.297685 16 H 3.546008 2.607941 2.835161 3.343920 3.668649 17 H 4.623898 4.865408 5.779755 5.713146 4.880075 18 H 3.265805 3.923926 5.064910 5.068648 4.027567 19 H 3.999006 3.786753 3.592948 2.784912 2.510136 20 O 3.194266 3.018269 4.011422 4.364684 3.926606 21 O 3.559736 3.896272 4.455540 3.967257 2.988270 22 H 3.811177 3.260663 2.201886 1.098928 2.152507 23 H 3.420385 2.160971 1.097410 2.200002 3.379402 6 7 8 9 10 6 C 0.000000 7 H 2.176957 0.000000 8 H 3.403606 2.479916 0.000000 9 H 3.413466 3.815186 2.615213 0.000000 10 H 3.075886 4.649353 4.275068 2.281221 0.000000 11 H 2.130552 4.274672 4.903711 4.150413 2.549363 12 H 1.087131 2.507052 4.297260 4.437955 3.928593 13 C 3.213394 3.524841 2.805190 3.981500 4.246342 14 C 3.587760 3.648484 4.221145 5.755718 5.767763 15 C 2.830095 3.910925 3.816137 4.345546 3.860053 16 H 4.009001 4.194343 2.776278 3.863915 4.397522 17 H 4.662889 4.670187 5.139663 6.772039 6.747601 18 H 3.365974 3.102468 4.279541 5.896636 6.000733 19 H 3.454098 4.851479 4.584656 4.621891 3.708735 20 O 3.691949 3.385512 3.144312 4.971886 5.435413 21 O 3.104140 4.007472 4.573178 5.445145 4.923986 22 H 3.372706 4.884359 4.139451 2.949187 1.744769 23 H 3.885406 4.316422 2.500125 1.751010 2.831529 11 12 13 14 15 11 H 0.000000 12 H 2.450613 0.000000 13 C 3.753462 3.972545 0.000000 14 C 4.308100 3.745377 2.256820 0.000000 15 C 2.696577 3.427409 1.382095 2.263857 0.000000 16 H 4.439555 4.885777 1.080625 3.218400 2.212732 17 H 5.191646 4.745092 3.025645 1.100322 3.028276 18 H 4.472580 3.289937 2.974981 1.096923 2.984854 19 H 2.598478 4.049183 2.204866 3.204550 1.080834 20 O 4.620225 4.194687 1.390066 1.422940 2.265075 21 O 3.149714 3.273846 2.255580 1.424845 1.390183 22 H 2.526824 4.279238 3.143221 4.878124 2.694194 23 H 4.275008 4.970055 2.955196 5.105184 3.535274 16 17 18 19 20 16 H 0.000000 17 H 3.828928 0.000000 18 H 3.971659 1.801758 0.000000 19 H 2.685968 3.792177 3.978108 0.000000 20 O 2.097668 2.071202 2.070542 3.241817 0.000000 21 O 3.256755 2.073210 2.071520 2.091846 2.298543 22 H 3.169000 5.709109 5.405711 2.279874 4.486129 23 H 2.468856 5.971624 5.549633 3.703183 4.126032 21 22 23 21 O 0.000000 22 H 3.967794 0.000000 23 H 4.821467 2.344105 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 -0.783954 0.626084 1.513201 2 6 0 -1.110589 1.364193 0.358492 3 6 0 -2.130881 0.822634 -0.616432 4 6 0 -2.048523 -0.723288 -0.774018 5 6 0 -1.113301 -1.375448 0.224440 6 6 0 -0.815933 -0.784022 1.437053 7 1 0 -0.337422 1.123879 2.369835 8 1 0 -0.968081 2.443449 0.367091 9 1 0 -3.125596 1.093277 -0.234160 10 1 0 -3.052454 -1.149878 -0.642658 11 1 0 -1.001947 -2.454289 0.127528 12 1 0 -0.399524 -1.379332 2.245795 13 6 0 0.769330 0.675772 -0.946609 14 6 0 2.502711 0.041070 0.351766 15 6 0 0.773067 -0.705647 -0.903540 16 1 0 0.421589 1.307857 -1.751156 17 1 0 3.556719 0.028331 0.036149 18 1 0 2.435972 0.084782 1.445784 19 1 0 0.494060 -1.376711 -1.703558 20 8 0 1.845706 1.167642 -0.217389 21 8 0 1.844211 -1.129047 -0.125086 22 1 0 -1.752175 -0.997636 -1.796052 23 1 0 -2.042035 1.319416 -1.590918 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9172614 0.9901868 0.9262709 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 646.6621999762 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.16D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoTSDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998997 -0.043385 -0.006162 0.009155 Ang= -5.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489167705 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0095 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 0.008274635 -0.010631813 -0.020493440 2 6 -0.007439164 0.010305910 0.020495004 3 6 -0.001271100 0.000871144 0.000743143 4 6 0.000722111 0.000255017 -0.000409838 5 6 0.000238459 0.001441379 -0.000301533 6 6 0.001070836 -0.002483325 0.001363295 7 1 -0.000951722 0.000201609 -0.000190066 8 1 -0.000602056 0.000311526 -0.000258908 9 1 0.000246647 0.000089558 -0.000588242 10 1 -0.000228063 0.000242301 0.000299028 11 1 -0.000094407 0.000169337 -0.000140784 12 1 -0.000442434 0.000150434 -0.000188689 13 6 -0.000289491 0.001568668 0.000615410 14 6 0.000148334 0.000510980 -0.000053364 15 6 -0.003426082 -0.002943940 -0.002456350 16 1 0.000145293 -0.000275124 0.000830588 17 1 0.000012858 -0.000136177 -0.000102535 18 1 -0.000144383 0.000099869 -0.000065355 19 1 0.001475308 0.000243795 0.000426965 20 8 0.001852337 0.000016685 -0.000421257 21 8 0.000556641 -0.000002208 0.000893669 22 1 0.000267255 0.000255319 -0.000097299 23 1 -0.000121812 -0.000260947 0.000100559 ------------------------------------------------------------------- Cartesian Forces: Max 0.020495004 RMS 0.004236611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022719387 RMS 0.002137290 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.12344 -0.00054 0.00176 0.00279 0.00481 Eigenvalues --- 0.01367 0.01571 0.01693 0.02296 0.02432 Eigenvalues --- 0.02644 0.03250 0.03435 0.03561 0.03916 Eigenvalues --- 0.04497 0.04767 0.04950 0.05851 0.06669 Eigenvalues --- 0.07440 0.08378 0.08529 0.08736 0.09505 Eigenvalues --- 0.09570 0.10236 0.10615 0.10951 0.11232 Eigenvalues --- 0.11563 0.12295 0.12784 0.14369 0.16779 Eigenvalues --- 0.18217 0.20184 0.20975 0.24626 0.26372 Eigenvalues --- 0.27344 0.29247 0.31470 0.31566 0.32045 Eigenvalues --- 0.32177 0.32431 0.32799 0.33185 0.33662 Eigenvalues --- 0.33779 0.34325 0.34514 0.34711 0.35457 Eigenvalues --- 0.35879 0.35957 0.39307 0.47373 0.51329 Eigenvalues --- 0.58417 0.60279 0.63676 Eigenvectors required to have negative eigenvalues: R6 D17 D44 D3 D38 1 -0.45822 -0.26722 -0.20889 0.20439 0.20331 D18 D19 A9 D45 D6 1 -0.18409 -0.17588 0.17273 -0.17264 0.17172 RFO step: Lambda0=2.599963557D-04 Lambda=-5.53190322D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.05775005 RMS(Int)= 0.00649130 Iteration 2 RMS(Cart)= 0.01437377 RMS(Int)= 0.00027710 Iteration 3 RMS(Cart)= 0.00004389 RMS(Int)= 0.00027656 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00027656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66233 -0.02272 0.00000 -0.07328 -0.07303 2.58931 R2 2.66928 -0.00032 0.00000 0.00050 0.00069 2.66997 R3 2.05365 0.00018 0.00000 0.00094 0.00094 2.05459 R4 2.85640 0.00123 0.00000 0.00861 0.00861 2.86501 R5 2.05727 -0.00021 0.00000 0.00036 0.00036 2.05763 R6 4.51613 -0.00037 0.00000 -0.27005 -0.27005 4.24608 R7 2.94063 0.00039 0.00000 0.00177 0.00160 2.94223 R8 2.07770 -0.00002 0.00000 -0.00206 -0.00206 2.07564 R9 2.07380 0.00002 0.00000 0.00104 0.00104 2.07484 R10 2.86396 -0.00133 0.00000 -0.00171 -0.00187 2.86209 R11 2.07622 -0.00007 0.00000 0.00019 0.00019 2.07640 R12 2.07667 0.00011 0.00000 -0.00079 -0.00079 2.07589 R13 2.61073 0.00008 0.00000 -0.00463 -0.00471 2.60601 R14 2.05771 0.00018 0.00000 0.00013 0.00013 2.05785 R15 2.05438 0.00011 0.00000 0.00045 0.00045 2.05483 R16 2.61178 -0.00242 0.00000 -0.00151 -0.00125 2.61053 R17 2.04208 -0.00043 0.00000 0.00209 0.00209 2.04417 R18 2.62684 -0.00150 0.00000 0.00786 0.00802 2.63487 R19 2.07931 0.00002 0.00000 0.00051 0.00051 2.07982 R20 2.07288 -0.00008 0.00000 0.00058 0.00058 2.07347 R21 2.68897 0.00019 0.00000 -0.00370 -0.00386 2.68511 R22 2.69257 -0.00052 0.00000 0.00256 0.00231 2.69488 R23 2.04248 0.00030 0.00000 -0.00194 -0.00194 2.04054 R24 2.62706 -0.00018 0.00000 -0.00918 -0.00918 2.61789 A1 2.06415 0.00346 0.00000 0.00151 0.00114 2.06529 A2 2.09595 -0.00159 0.00000 0.00068 -0.00043 2.09552 A3 2.10491 -0.00185 0.00000 -0.01519 -0.01605 2.08885 A4 2.09143 0.00001 0.00000 0.00935 0.00880 2.10023 A5 2.07437 -0.00055 0.00000 0.00485 0.00557 2.07994 A6 1.68535 0.00215 0.00000 0.04900 0.04871 1.73406 A7 2.03604 0.00038 0.00000 -0.01611 -0.01631 2.01973 A8 1.64641 -0.00055 0.00000 0.01269 0.01197 1.65838 A9 1.75882 -0.00127 0.00000 -0.05815 -0.05816 1.70065 A10 1.96658 0.00140 0.00000 0.00133 0.00112 1.96769 A11 1.87364 -0.00046 0.00000 0.00777 0.00785 1.88150 A12 1.93468 -0.00030 0.00000 -0.00968 -0.00963 1.92504 A13 1.90460 -0.00065 0.00000 -0.00024 -0.00021 1.90439 A14 1.93426 -0.00018 0.00000 0.00096 0.00101 1.93526 A15 1.84477 0.00008 0.00000 0.00017 0.00016 1.84493 A16 1.97517 -0.00253 0.00000 -0.01158 -0.01197 1.96319 A17 1.90208 0.00032 0.00000 0.00851 0.00852 1.91060 A18 1.93528 0.00146 0.00000 0.00224 0.00242 1.93770 A19 1.89444 0.00091 0.00000 -0.00132 -0.00120 1.89324 A20 1.91652 0.00040 0.00000 0.00291 0.00305 1.91957 A21 1.83452 -0.00041 0.00000 0.00013 0.00005 1.83457 A22 2.12571 -0.00264 0.00000 -0.00638 -0.00691 2.11880 A23 2.01619 0.00104 0.00000 0.00656 0.00664 2.02283 A24 2.07173 0.00162 0.00000 0.00702 0.00725 2.07898 A25 2.07094 0.00018 0.00000 0.00055 0.00050 2.07144 A26 2.09195 -0.00005 0.00000 -0.00324 -0.00345 2.08850 A27 2.09553 -0.00027 0.00000 -0.00304 -0.00310 2.09243 A28 1.84734 0.00145 0.00000 0.04018 0.04005 1.88738 A29 1.55575 -0.00093 0.00000 -0.02083 -0.02053 1.53522 A30 1.79333 -0.00084 0.00000 0.01913 0.01882 1.81215 A31 2.22523 -0.00008 0.00000 -0.01073 -0.01081 2.21442 A32 1.91265 0.00023 0.00000 -0.00688 -0.00738 1.90527 A33 2.01837 -0.00004 0.00000 -0.00207 -0.00225 2.01612 A34 1.92285 -0.00003 0.00000 -0.00152 -0.00154 1.92131 A35 1.91423 0.00000 0.00000 0.00109 0.00112 1.91535 A36 1.91474 0.00014 0.00000 -0.00123 -0.00118 1.91355 A37 1.91695 0.00011 0.00000 0.00495 0.00502 1.92197 A38 1.91600 0.00006 0.00000 -0.00422 -0.00417 1.91184 A39 1.87856 -0.00028 0.00000 0.00099 0.00079 1.87935 A40 2.21031 -0.00007 0.00000 0.01605 0.01545 2.22577 A41 1.90070 0.00068 0.00000 0.00767 0.00764 1.90833 A42 2.00896 0.00006 0.00000 0.00593 0.00514 2.01410 A43 1.86211 0.00001 0.00000 0.00086 0.00116 1.86327 A44 1.86856 -0.00063 0.00000 -0.00178 -0.00182 1.86674 D1 0.56992 -0.00001 0.00000 0.02787 0.02802 0.59794 D2 -3.00783 -0.00032 0.00000 0.01904 0.01905 -2.98879 D3 -1.15511 -0.00066 0.00000 -0.01822 -0.01819 -1.17330 D4 -2.77413 -0.00014 0.00000 -0.04546 -0.04559 -2.81972 D5 -0.06870 -0.00044 0.00000 -0.05429 -0.05456 -0.12326 D6 1.78402 -0.00079 0.00000 -0.09155 -0.09180 1.69223 D7 0.04395 0.00024 0.00000 -0.03637 -0.03651 0.00744 D8 2.94855 -0.00040 0.00000 -0.06376 -0.06383 2.88472 D9 -2.89410 0.00033 0.00000 0.03542 0.03494 -2.85917 D10 0.01050 -0.00031 0.00000 0.00803 0.00762 0.01811 D11 -0.64107 -0.00055 0.00000 0.01940 0.01945 -0.62162 D12 1.45630 -0.00082 0.00000 0.02507 0.02514 1.48143 D13 -2.82010 -0.00114 0.00000 0.02462 0.02469 -2.79540 D14 2.92739 -0.00002 0.00000 0.02312 0.02307 2.95046 D15 -1.25843 -0.00030 0.00000 0.02879 0.02876 -1.22967 D16 0.74836 -0.00061 0.00000 0.02834 0.02831 0.77668 D17 1.10621 0.00164 0.00000 0.08580 0.08576 1.19198 D18 -3.07961 0.00137 0.00000 0.09147 0.09145 -2.98815 D19 -1.07281 0.00105 0.00000 0.09102 0.09101 -0.98181 D20 0.91731 0.00052 0.00000 0.04440 0.04541 0.96271 D21 -3.11539 0.00041 0.00000 0.03410 0.03474 -3.08065 D22 -1.08859 0.00007 0.00000 0.02868 0.02892 -1.05967 D23 -1.18967 0.00027 0.00000 0.02493 0.02501 -1.16466 D24 1.06081 0.00017 0.00000 0.01464 0.01435 1.07516 D25 3.08761 -0.00018 0.00000 0.00922 0.00853 3.09614 D26 3.03069 0.00025 0.00000 0.04928 0.04933 3.08002 D27 -1.00201 0.00015 0.00000 0.03899 0.03867 -0.96334 D28 1.02479 -0.00020 0.00000 0.03356 0.03284 1.05763 D29 0.14833 -0.00064 0.00000 -0.05838 -0.05827 0.09006 D30 2.25781 -0.00092 0.00000 -0.06167 -0.06171 2.19611 D31 -2.01420 -0.00041 0.00000 -0.05529 -0.05524 -2.06944 D32 -1.93112 -0.00050 0.00000 -0.06880 -0.06871 -1.99983 D33 0.17836 -0.00078 0.00000 -0.07209 -0.07214 0.10622 D34 2.18954 -0.00027 0.00000 -0.06571 -0.06567 2.12386 D35 2.32759 -0.00011 0.00000 -0.06942 -0.06936 2.25823 D36 -1.84612 -0.00039 0.00000 -0.07270 -0.07279 -1.91891 D37 0.16506 0.00012 0.00000 -0.06633 -0.06633 0.09873 D38 0.43059 -0.00115 0.00000 0.04566 0.04557 0.47616 D39 -3.10849 -0.00068 0.00000 0.06710 0.06690 -3.04158 D40 -1.68322 -0.00055 0.00000 0.04333 0.04337 -1.63985 D41 1.06089 -0.00008 0.00000 0.06477 0.06471 1.12560 D42 2.60336 -0.00078 0.00000 0.04236 0.04234 2.64570 D43 -0.93572 -0.00031 0.00000 0.06380 0.06368 -0.87204 D44 -0.55789 -0.00042 0.00000 -0.00290 -0.00318 -0.56107 D45 2.82119 0.00020 0.00000 0.02457 0.02425 2.84544 D46 2.99333 -0.00073 0.00000 -0.02477 -0.02491 2.96842 D47 0.08923 -0.00011 0.00000 0.00271 0.00252 0.09175 D48 1.85585 -0.00064 0.00000 -0.06626 -0.06642 1.78943 D49 -1.90622 0.00055 0.00000 -0.01444 -0.01433 -1.92056 D50 0.08569 -0.00058 0.00000 -0.06740 -0.06738 0.01832 D51 2.60681 0.00061 0.00000 -0.01558 -0.01530 2.59151 D52 -2.50484 -0.00081 0.00000 -0.02789 -0.02818 -2.53302 D53 0.01627 0.00038 0.00000 0.02392 0.02390 0.04018 D54 1.90840 0.00108 0.00000 0.04418 0.04410 1.95250 D55 -0.04964 -0.00024 0.00000 -0.00769 -0.00759 -0.05723 D56 -2.71234 -0.00041 0.00000 0.02945 0.02943 -2.68291 D57 2.14574 0.00001 0.00000 -0.01112 -0.01115 2.13458 D58 -2.02181 0.00004 0.00000 -0.00916 -0.00913 -2.03094 D59 0.06350 0.00001 0.00000 -0.01084 -0.01083 0.05267 D60 -2.13603 0.00032 0.00000 0.02397 0.02399 -2.11204 D61 2.03181 0.00023 0.00000 0.02933 0.02927 2.06108 D62 -0.05411 0.00023 0.00000 0.02518 0.02513 -0.02898 D63 0.02395 -0.00035 0.00000 -0.03022 -0.03025 -0.00630 D64 2.62431 0.00060 0.00000 0.01887 0.01878 2.64309 Item Value Threshold Converged? Maximum Force 0.022719 0.000450 NO RMS Force 0.002137 0.000300 NO Maximum Displacement 0.212226 0.001800 NO RMS Displacement 0.060261 0.001200 NO Predicted change in Energy=-2.649490D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739856 -0.710928 1.503827 2 6 0 1.047637 -1.349179 0.331068 3 6 0 2.110092 -0.785073 -0.591717 4 6 0 2.123508 0.771680 -0.613443 5 6 0 1.156822 1.373201 0.385337 6 6 0 0.800411 0.700313 1.535100 7 1 0 0.217674 -1.245049 2.293851 8 1 0 0.868438 -2.419858 0.246642 9 1 0 3.085891 -1.148303 -0.241981 10 1 0 3.134760 1.132504 -0.379989 11 1 0 1.049409 2.456291 0.350359 12 1 0 0.338803 1.240633 2.358110 13 6 0 -0.686077 -0.664190 -0.923415 14 6 0 -2.496930 -0.031661 0.270824 15 6 0 -0.715068 0.716734 -0.899635 16 1 0 -0.308364 -1.291941 -1.719278 17 1 0 -3.528812 -0.023439 -0.111870 18 1 0 -2.502084 -0.063637 1.367578 19 1 0 -0.382833 1.394990 -1.671366 20 8 0 -1.801677 -1.157129 -0.247730 21 8 0 -1.813291 1.140037 -0.168984 22 1 0 1.908579 1.153595 -1.620754 23 1 0 1.988161 -1.189588 -1.605132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370203 0.000000 3 C 2.504864 1.516099 0.000000 4 C 2.931800 2.558837 1.556962 0.000000 5 C 2.401765 2.725110 2.553724 1.514554 0.000000 6 C 1.412886 2.389818 2.906025 2.524265 1.379044 7 H 1.087243 2.133588 3.481282 4.018925 3.373375 8 H 2.125438 1.088850 2.217447 3.535656 3.806534 9 H 2.956860 2.126786 1.098379 2.179565 3.236174 10 H 3.561259 3.319705 2.184462 1.098784 2.134456 11 H 3.384906 3.805520 3.538219 2.218224 1.088965 12 H 2.167772 3.364294 3.992796 3.497888 2.139757 13 C 2.815488 2.246931 2.818367 3.170421 3.043036 14 C 3.529659 3.781989 4.747237 4.772393 3.916204 15 C 3.151453 2.981569 3.214306 2.853496 2.363488 16 H 3.438713 2.458848 2.716107 3.375708 3.698535 17 H 4.615695 4.785150 5.710304 5.729966 4.914568 18 H 3.308735 3.915033 5.062753 5.100813 4.051776 19 H 3.972049 3.685980 3.483244 2.790960 2.569249 20 O 3.118723 2.913842 3.944449 4.388749 3.944116 21 O 3.569724 3.825070 4.390636 3.978896 3.030381 22 H 3.821697 3.288573 2.204078 1.098512 2.153548 23 H 3.384229 2.158455 1.097958 2.201895 3.349774 6 7 8 9 10 6 C 0.000000 7 H 2.167883 0.000000 8 H 3.376421 2.448415 0.000000 9 H 3.434941 3.829683 2.602442 0.000000 10 H 3.050170 4.616445 4.260066 2.285501 0.000000 11 H 2.132855 4.262495 4.880609 4.182252 2.575755 12 H 1.087370 2.489461 4.258874 4.473699 3.914876 13 C 3.180536 3.391897 2.620672 3.863478 4.257019 14 C 3.606472 3.596391 4.126715 5.716446 5.787467 15 C 2.867906 3.862247 3.695896 4.284643 3.906927 16 H 3.973592 4.047730 2.553801 3.704593 4.418907 17 H 4.688123 4.616923 5.020673 6.710927 6.768404 18 H 3.393841 3.106573 4.262474 5.915458 6.021524 19 H 3.487703 4.801392 4.449438 4.532497 3.756330 20 O 3.660523 3.247328 2.994728 4.887579 5.443190 21 O 3.150984 3.984848 4.476301 5.407756 4.952554 22 H 3.375340 4.892524 4.163968 2.930156 1.744553 23 H 3.852731 4.282496 2.489259 1.750685 2.864922 11 12 13 14 15 11 H 0.000000 12 H 2.452316 0.000000 13 C 3.791017 3.930284 0.000000 14 C 4.332753 3.743912 2.259534 0.000000 15 C 2.775234 3.463816 1.381432 2.259447 0.000000 16 H 4.491791 4.843331 1.081729 3.215375 2.207260 17 H 5.227124 4.759950 3.024948 1.100591 3.014230 18 H 4.471898 3.279163 2.984492 1.097232 2.990428 19 H 2.695375 4.096494 2.211698 3.205752 1.079806 20 O 4.641465 4.137791 1.394311 1.420899 2.262092 21 O 3.193320 3.320818 2.257213 1.426068 1.385327 22 H 2.514056 4.278216 3.243896 4.938767 2.755791 23 H 4.242363 4.932915 2.809329 4.997605 3.382195 16 17 18 19 20 16 H 0.000000 17 H 3.816299 0.000000 18 H 3.981183 1.801264 0.000000 19 H 2.688390 3.786972 3.981708 0.000000 20 O 2.100860 2.070436 2.072562 3.248564 0.000000 21 O 3.253112 2.073632 2.069852 2.090064 2.298544 22 H 3.302301 5.764318 5.464955 2.304648 4.581554 23 H 2.301638 5.833243 5.501552 3.507998 4.025726 21 22 23 21 O 0.000000 22 H 3.995014 0.000000 23 H 4.684092 2.344587 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 -0.759306 0.643387 1.492696 2 6 0 -1.018919 1.348093 0.346639 3 6 0 -2.059240 0.851877 -0.638277 4 6 0 -2.095734 -0.701078 -0.743780 5 6 0 -1.171412 -1.371083 0.251506 6 6 0 -0.842411 -0.766293 1.446390 7 1 0 -0.255040 1.125890 2.326365 8 1 0 -0.820720 2.418541 0.325416 9 1 0 -3.040251 1.212580 -0.300716 10 1 0 -3.119453 -1.056534 -0.562186 11 1 0 -1.079484 -2.452462 0.161983 12 1 0 -0.416177 -1.357281 2.253502 13 6 0 0.744077 0.701242 -0.887107 14 6 0 2.505177 -0.024443 0.328375 15 6 0 0.751168 -0.679292 -0.936428 16 1 0 0.402136 1.376660 -1.659781 17 1 0 3.548734 -0.029893 -0.021283 18 1 0 2.475080 -0.050786 1.424878 19 1 0 0.433926 -1.309907 -1.753535 20 8 0 1.844472 1.138605 -0.150938 21 8 0 1.818402 -1.159368 -0.195032 22 1 0 -1.853960 -1.032617 -1.762778 23 1 0 -1.898185 1.307453 -1.624189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9353223 1.0028790 0.9351830 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5296311997 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoTSDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.004216 -0.002438 0.011079 Ang= -1.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489769232 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0092 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 -0.003239510 0.005417122 0.010138268 2 6 0.003610492 -0.007222478 -0.009803349 3 6 0.000666465 0.000477105 0.000385329 4 6 -0.000921788 0.000117250 0.000046857 5 6 0.000613432 0.001716593 -0.001479943 6 6 -0.001176291 -0.000321451 0.000782572 7 1 0.000734409 0.000046980 0.000854082 8 1 0.000444821 -0.000275189 0.000453862 9 1 0.000012766 -0.000285370 -0.000212048 10 1 0.000093483 -0.000457582 0.000342987 11 1 -0.000091730 -0.000033302 -0.000009752 12 1 0.000460279 0.000099429 0.000350744 13 6 -0.001081841 -0.000075093 -0.001559533 14 6 -0.000594903 0.000948440 0.000188219 15 6 -0.000965103 -0.000815309 -0.001246068 16 1 -0.001883936 0.000589020 -0.000302196 17 1 0.000000479 -0.000171274 -0.000109007 18 1 -0.000011328 -0.000076731 -0.000269951 19 1 0.001512743 0.000369622 0.000295632 20 8 0.001977533 -0.000094317 -0.000057820 21 8 -0.000787868 0.000005994 0.001171952 22 1 0.000239696 0.000117278 -0.000039810 23 1 0.000387700 -0.000076735 0.000078974 ------------------------------------------------------------------- Cartesian Forces: Max 0.010138268 RMS 0.002208723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012123421 RMS 0.001194255 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.12408 -0.00701 0.00213 0.00417 0.00728 Eigenvalues --- 0.01400 0.01570 0.01885 0.02309 0.02435 Eigenvalues --- 0.02725 0.03264 0.03449 0.03559 0.03909 Eigenvalues --- 0.04526 0.04767 0.04955 0.05864 0.06696 Eigenvalues --- 0.07440 0.08377 0.08526 0.08730 0.09451 Eigenvalues --- 0.09573 0.09993 0.10502 0.10920 0.11228 Eigenvalues --- 0.11547 0.12287 0.12761 0.14490 0.16801 Eigenvalues --- 0.18230 0.20625 0.20957 0.25163 0.26978 Eigenvalues --- 0.27573 0.29572 0.31503 0.32030 0.32176 Eigenvalues --- 0.32181 0.32449 0.32808 0.33186 0.33665 Eigenvalues --- 0.33786 0.34348 0.34528 0.34772 0.35473 Eigenvalues --- 0.35910 0.35967 0.39338 0.47362 0.51298 Eigenvalues --- 0.58411 0.60323 0.63655 Eigenvectors required to have negative eigenvalues: R6 D17 D38 D44 D3 1 -0.48897 -0.25443 0.20826 -0.20600 0.20095 D18 D45 A9 D19 D51 1 -0.17142 -0.16749 0.16496 -0.16344 -0.16339 RFO step: Lambda0=1.564207658D-06 Lambda=-7.27628862D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07613711 RMS(Int)= 0.00311248 Iteration 2 RMS(Cart)= 0.00422031 RMS(Int)= 0.00063697 Iteration 3 RMS(Cart)= 0.00000899 RMS(Int)= 0.00063695 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58931 0.01212 0.00000 0.10497 0.10514 2.69445 R2 2.66997 0.00053 0.00000 0.00181 0.00214 2.67210 R3 2.05459 0.00024 0.00000 -0.00153 -0.00153 2.05306 R4 2.86501 0.00000 0.00000 -0.00935 -0.00952 2.85550 R5 2.05763 0.00016 0.00000 0.00055 0.00055 2.05818 R6 4.24608 0.00268 0.00000 -0.00067 -0.00067 4.24541 R7 2.94223 0.00067 0.00000 0.00384 0.00350 2.94573 R8 2.07564 0.00004 0.00000 0.00080 0.00080 2.07644 R9 2.07484 -0.00009 0.00000 0.00165 0.00165 2.07649 R10 2.86209 0.00065 0.00000 -0.00296 -0.00305 2.85904 R11 2.07640 0.00001 0.00000 0.00148 0.00148 2.07788 R12 2.07589 0.00003 0.00000 -0.00176 -0.00176 2.07412 R13 2.60601 0.00214 0.00000 0.00398 0.00412 2.61014 R14 2.05785 -0.00002 0.00000 -0.00075 -0.00075 2.05709 R15 2.05483 0.00012 0.00000 0.00240 0.00240 2.05723 R16 2.61053 -0.00018 0.00000 -0.00276 -0.00271 2.60782 R17 2.04417 -0.00078 0.00000 -0.00026 -0.00026 2.04391 R18 2.63487 -0.00127 0.00000 -0.00313 -0.00328 2.63159 R19 2.07982 0.00004 0.00000 0.00123 0.00123 2.08104 R20 2.07347 -0.00027 0.00000 -0.00154 -0.00154 2.07193 R21 2.68511 0.00064 0.00000 0.00280 0.00266 2.68777 R22 2.69488 -0.00025 0.00000 -0.00258 -0.00251 2.69236 R23 2.04054 0.00049 0.00000 -0.00127 -0.00127 2.03926 R24 2.61789 0.00124 0.00000 -0.00044 -0.00026 2.61763 A1 2.06529 -0.00124 0.00000 -0.02256 -0.02370 2.04158 A2 2.09552 0.00111 0.00000 0.00563 0.00602 2.10154 A3 2.08885 0.00021 0.00000 0.00864 0.00900 2.09785 A4 2.10023 -0.00109 0.00000 0.00096 -0.00035 2.09988 A5 2.07994 0.00049 0.00000 -0.00047 -0.00011 2.07983 A6 1.73406 -0.00026 0.00000 0.00152 0.00197 1.73603 A7 2.01973 0.00044 0.00000 -0.00645 -0.00573 2.01400 A8 1.65838 0.00033 0.00000 -0.00533 -0.00534 1.65303 A9 1.70065 0.00031 0.00000 0.01770 0.01754 1.71820 A10 1.96769 -0.00012 0.00000 0.01384 0.01060 1.97830 A11 1.88150 0.00014 0.00000 0.00653 0.00721 1.88870 A12 1.92504 -0.00002 0.00000 -0.00912 -0.00786 1.91719 A13 1.90439 0.00007 0.00000 -0.00688 -0.00572 1.89867 A14 1.93526 0.00013 0.00000 0.00507 0.00577 1.94104 A15 1.84493 -0.00021 0.00000 -0.01103 -0.01152 1.83341 A16 1.96319 0.00181 0.00000 0.00826 0.00499 1.96818 A17 1.91060 -0.00059 0.00000 -0.01007 -0.00914 1.90147 A18 1.93770 -0.00068 0.00000 0.00368 0.00448 1.94218 A19 1.89324 -0.00073 0.00000 -0.01211 -0.01087 1.88237 A20 1.91957 -0.00027 0.00000 0.00692 0.00768 1.92725 A21 1.83457 0.00033 0.00000 0.00230 0.00191 1.83648 A22 2.11880 0.00004 0.00000 -0.00688 -0.00823 2.11057 A23 2.02283 0.00009 0.00000 0.00670 0.00762 2.03045 A24 2.07898 -0.00024 0.00000 0.00355 0.00406 2.08304 A25 2.07144 0.00042 0.00000 0.01670 0.01515 2.08660 A26 2.08850 -0.00012 0.00000 0.00015 0.00055 2.08905 A27 2.09243 -0.00013 0.00000 -0.00536 -0.00528 2.08716 A28 1.88738 -0.00105 0.00000 0.00474 0.00489 1.89228 A29 1.53522 0.00135 0.00000 0.02565 0.02566 1.56088 A30 1.81215 -0.00029 0.00000 -0.00270 -0.00255 1.80960 A31 2.21442 -0.00009 0.00000 -0.01174 -0.01191 2.20251 A32 1.90527 0.00039 0.00000 -0.00444 -0.00479 1.90048 A33 2.01612 -0.00036 0.00000 -0.00043 -0.00049 2.01563 A34 1.92131 0.00004 0.00000 0.00103 0.00102 1.92233 A35 1.91535 -0.00001 0.00000 0.00230 0.00239 1.91774 A36 1.91355 0.00033 0.00000 0.00049 0.00066 1.91421 A37 1.92197 -0.00015 0.00000 -0.00360 -0.00344 1.91853 A38 1.91184 -0.00005 0.00000 0.00025 0.00032 1.91215 A39 1.87935 -0.00015 0.00000 -0.00050 -0.00099 1.87836 A40 2.22577 0.00017 0.00000 0.01056 0.01022 2.23599 A41 1.90833 -0.00028 0.00000 0.00683 0.00626 1.91459 A42 2.01410 0.00039 0.00000 0.00805 0.00768 2.02178 A43 1.86327 0.00026 0.00000 0.00514 0.00419 1.86746 A44 1.86674 -0.00019 0.00000 -0.00272 -0.00292 1.86382 D1 0.59794 0.00007 0.00000 0.01824 0.01750 0.61543 D2 -2.98879 -0.00020 0.00000 0.00158 0.00069 -2.98809 D3 -1.17330 0.00016 0.00000 0.02336 0.02273 -1.15057 D4 -2.81972 0.00041 0.00000 -0.01384 -0.01382 -2.83355 D5 -0.12326 0.00014 0.00000 -0.03050 -0.03063 -0.15389 D6 1.69223 0.00050 0.00000 -0.00871 -0.00859 1.68364 D7 0.00744 -0.00019 0.00000 -0.07988 -0.07936 -0.07192 D8 2.88472 0.00052 0.00000 -0.03241 -0.03143 2.85329 D9 -2.85917 -0.00067 0.00000 -0.04747 -0.04764 -2.90681 D10 0.01811 0.00004 0.00000 0.00000 0.00029 0.01841 D11 -0.62162 0.00011 0.00000 0.10208 0.10150 -0.52012 D12 1.48143 0.00023 0.00000 0.10646 0.10594 1.58738 D13 -2.79540 0.00005 0.00000 0.09218 0.09212 -2.70328 D14 2.95046 0.00035 0.00000 0.11681 0.11639 3.06685 D15 -1.22967 0.00046 0.00000 0.12119 0.12083 -1.10884 D16 0.77668 0.00028 0.00000 0.10691 0.10701 0.88369 D17 1.19198 -0.00024 0.00000 0.10077 0.10042 1.29240 D18 -2.98815 -0.00013 0.00000 0.10515 0.10486 -2.88329 D19 -0.98181 -0.00031 0.00000 0.09087 0.09104 -0.89077 D20 0.96271 -0.00067 0.00000 0.06954 0.06875 1.03147 D21 -3.08065 -0.00047 0.00000 0.06794 0.06738 -3.01327 D22 -1.05967 -0.00052 0.00000 0.07385 0.07334 -0.98633 D23 -1.16466 0.00042 0.00000 0.06956 0.07004 -1.09462 D24 1.07516 0.00063 0.00000 0.06796 0.06866 1.14383 D25 3.09614 0.00057 0.00000 0.07387 0.07462 -3.11242 D26 3.08002 -0.00014 0.00000 0.07426 0.07407 -3.12910 D27 -0.96334 0.00006 0.00000 0.07265 0.07269 -0.89065 D28 1.05763 0.00001 0.00000 0.07857 0.07865 1.13628 D29 0.09006 0.00042 0.00000 -0.14620 -0.14675 -0.05669 D30 2.19611 0.00028 0.00000 -0.16306 -0.16350 2.03261 D31 -2.06944 -0.00006 0.00000 -0.16414 -0.16406 -2.23350 D32 -1.99983 0.00026 0.00000 -0.15857 -0.15872 -2.15855 D33 0.10622 0.00012 0.00000 -0.17543 -0.17547 -0.06925 D34 2.12386 -0.00021 0.00000 -0.17651 -0.17603 1.94783 D35 2.25823 0.00040 0.00000 -0.14399 -0.14465 2.11358 D36 -1.91891 0.00026 0.00000 -0.16086 -0.16140 -2.08031 D37 0.09873 -0.00007 0.00000 -0.16194 -0.16196 -0.06323 D38 0.47616 0.00048 0.00000 0.10713 0.10713 0.58328 D39 -3.04158 0.00013 0.00000 0.11777 0.11825 -2.92333 D40 -1.63985 0.00055 0.00000 0.12282 0.12283 -1.51701 D41 1.12560 0.00021 0.00000 0.13346 0.13396 1.25956 D42 2.64570 0.00070 0.00000 0.12307 0.12252 2.76822 D43 -0.87204 0.00036 0.00000 0.13372 0.13365 -0.73839 D44 -0.56107 0.00032 0.00000 0.01782 0.01910 -0.54197 D45 2.84544 -0.00040 0.00000 -0.03062 -0.02968 2.81576 D46 2.96842 0.00060 0.00000 0.00628 0.00701 2.97543 D47 0.09175 -0.00011 0.00000 -0.04216 -0.04177 0.04998 D48 1.78943 -0.00013 0.00000 -0.09261 -0.09271 1.69672 D49 -1.92056 0.00051 0.00000 -0.04147 -0.04145 -1.96201 D50 0.01832 -0.00102 0.00000 -0.12525 -0.12523 -0.10692 D51 2.59151 -0.00039 0.00000 -0.07411 -0.07398 2.51753 D52 -2.53302 -0.00081 0.00000 -0.09556 -0.09560 -2.62862 D53 0.04018 -0.00018 0.00000 -0.04442 -0.04434 -0.00416 D54 1.95250 -0.00082 0.00000 0.06914 0.06913 2.02163 D55 -0.05723 0.00036 0.00000 0.06699 0.06687 0.00964 D56 -2.68291 0.00048 0.00000 0.09701 0.09709 -2.58582 D57 2.13458 -0.00011 0.00000 -0.06238 -0.06252 2.07207 D58 -2.03094 -0.00017 0.00000 -0.06192 -0.06192 -2.09286 D59 0.05267 -0.00041 0.00000 -0.06397 -0.06408 -0.01141 D60 -2.11204 0.00024 0.00000 0.03523 0.03523 -2.07680 D61 2.06108 0.00002 0.00000 0.03350 0.03336 2.09444 D62 -0.02898 0.00032 0.00000 0.03798 0.03790 0.00892 D63 -0.00630 -0.00007 0.00000 0.00326 0.00325 -0.00305 D64 2.64309 0.00043 0.00000 0.04849 0.04852 2.69161 Item Value Threshold Converged? Maximum Force 0.012123 0.000450 NO RMS Force 0.001194 0.000300 NO Maximum Displacement 0.314812 0.001800 NO RMS Displacement 0.075618 0.001200 NO Predicted change in Energy=-3.496346D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770450 -0.710231 1.538207 2 6 0 1.074114 -1.359207 0.305469 3 6 0 2.086836 -0.760161 -0.642607 4 6 0 2.163460 0.794730 -0.562926 5 6 0 1.149446 1.382677 0.393672 6 6 0 0.775053 0.703778 1.536786 7 1 0 0.278101 -1.254290 2.339411 8 1 0 0.940703 -2.437240 0.226218 9 1 0 3.074092 -1.176078 -0.398251 10 1 0 3.164655 1.085386 -0.213397 11 1 0 1.004533 2.460294 0.341527 12 1 0 0.297668 1.245429 2.351559 13 6 0 -0.709614 -0.716520 -0.899673 14 6 0 -2.508136 -0.001640 0.272722 15 6 0 -0.730238 0.662527 -0.946569 16 1 0 -0.396448 -1.378068 -1.695992 17 1 0 -3.531827 -0.027373 -0.132402 18 1 0 -2.536532 0.044716 1.367793 19 1 0 -0.361602 1.307948 -1.728915 20 8 0 -1.793469 -1.158213 -0.145066 21 8 0 -1.819712 1.137645 -0.235194 22 1 0 2.061631 1.249980 -1.556434 23 1 0 1.881743 -1.096086 -1.668534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425842 0.000000 3 C 2.547806 1.511063 0.000000 4 C 2.936008 2.565196 1.558815 0.000000 5 C 2.415339 2.744336 2.558188 1.512940 0.000000 6 C 1.414017 2.421051 2.934901 2.518876 1.381226 7 H 1.086433 2.186679 3.522516 4.022018 3.390979 8 H 2.175514 1.089143 2.209315 3.544504 3.829279 9 H 3.045267 2.128067 1.098804 2.177258 3.298277 10 H 3.467647 3.258162 2.179898 1.099565 2.125555 11 H 3.396919 3.820305 3.537121 2.221542 1.088566 12 H 2.170177 3.401982 4.023499 3.489776 2.139552 13 C 2.851998 2.246575 2.808580 3.263713 3.087955 14 C 3.585063 3.831001 4.746256 4.812101 3.912654 15 C 3.211019 2.985079 3.170543 2.922011 2.418279 16 H 3.502528 2.483697 2.767332 3.543729 3.791859 17 H 4.665493 4.814583 5.689171 5.770399 4.917246 18 H 3.396339 4.017001 5.105396 5.136158 4.040481 19 H 4.003583 3.648796 3.384079 2.828226 2.606574 20 O 3.099642 2.909709 3.932271 4.432367 3.925189 21 O 3.642601 3.860157 4.362198 4.011316 3.044899 22 H 3.884119 3.354062 2.208253 1.097579 2.156989 23 H 3.415706 2.148996 1.098833 2.208374 3.306541 6 7 8 9 10 6 C 0.000000 7 H 2.173753 0.000000 8 H 3.407495 2.510776 0.000000 9 H 3.544546 3.913883 2.555746 0.000000 10 H 2.986463 4.508116 4.189047 2.270813 0.000000 11 H 2.136973 4.279881 4.899306 4.248946 2.620007 12 H 1.088640 2.499826 4.300304 4.597138 3.850224 13 C 3.187133 3.428767 2.636674 3.844352 4.327562 14 C 3.588148 3.688285 4.222416 5.743759 5.796421 15 C 2.904248 3.935556 3.711607 4.260757 3.985793 16 H 4.019621 4.093264 2.569962 3.710738 4.576914 17 H 4.676536 4.704332 5.093093 6.710318 6.788790 18 H 3.380757 3.248633 4.422042 6.007358 6.007220 19 H 3.510244 4.850316 4.420970 4.443540 3.844583 20 O 3.590675 3.236241 3.041291 4.874173 5.442554 21 O 3.171902 4.092770 4.540109 5.415646 4.984689 22 H 3.394353 4.962858 4.246165 2.872668 1.745709 23 H 3.839056 4.319759 2.504862 1.744051 2.919264 11 12 13 14 15 11 H 0.000000 12 H 2.452709 0.000000 13 C 3.817200 3.928660 0.000000 14 C 4.290069 3.708002 2.262796 0.000000 15 C 2.810798 3.503429 1.379998 2.255817 0.000000 16 H 4.565879 4.873110 1.081593 3.198377 2.199336 17 H 5.195350 4.738684 3.004749 1.101241 2.997954 18 H 4.407650 3.231439 3.009737 1.096420 3.000110 19 H 2.735134 4.133862 2.215225 3.213904 1.079132 20 O 4.599911 4.047652 1.392576 1.422307 2.255651 21 O 3.171493 3.344579 2.260924 1.424737 1.385187 22 H 2.486880 4.287656 3.460961 5.078891 2.917460 23 H 4.178239 4.914584 2.729532 4.923141 3.230541 16 17 18 19 20 16 H 0.000000 17 H 3.754970 0.000000 18 H 3.998881 1.801776 0.000000 19 H 2.686444 3.792395 3.989446 0.000000 20 O 2.098898 2.073849 2.070730 3.262019 0.000000 21 O 3.238584 2.073444 2.068307 2.094347 2.297776 22 H 3.601148 5.911537 5.580938 2.430056 4.759532 23 H 2.295740 5.727878 5.481046 3.288711 3.978944 21 22 23 21 O 0.000000 22 H 4.101600 0.000000 23 H 4.554644 2.355621 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 -0.789075 0.657844 1.516402 2 6 0 -1.041009 1.364289 0.303764 3 6 0 -2.033111 0.825676 -0.700695 4 6 0 -2.140151 -0.729426 -0.690455 5 6 0 -1.168324 -1.376902 0.271478 6 6 0 -0.818992 -0.754478 1.453992 7 1 0 -0.313224 1.157809 2.355412 8 1 0 -0.885789 2.441937 0.275225 9 1 0 -3.020136 1.249829 -0.469944 10 1 0 -3.157182 -1.015273 -0.385524 11 1 0 -1.041153 -2.453932 0.177609 12 1 0 -0.378009 -1.339331 2.259360 13 6 0 0.768958 0.739009 -0.871030 14 6 0 2.515497 -0.059562 0.325686 15 6 0 0.766350 -0.636946 -0.976550 16 1 0 0.493635 1.439676 -1.647629 17 1 0 3.552057 -0.036427 -0.045451 18 1 0 2.507615 -0.152886 1.418098 19 1 0 0.411700 -1.241349 -1.797188 20 8 0 1.835581 1.127278 -0.064290 21 8 0 1.823542 -1.162766 -0.252255 22 1 0 -2.014415 -1.143987 -1.698924 23 1 0 -1.788942 1.200812 -1.704234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9169885 0.9927085 0.9285796 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 646.9384055098 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.17D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoTSDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000484 0.000829 -0.000099 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488525758 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0095 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 0.005820480 -0.010141305 -0.030082027 2 6 -0.007298804 0.012994871 0.027120971 3 6 0.003097157 0.000091911 -0.000580369 4 6 -0.001038335 -0.000370787 0.001088252 5 6 -0.001435961 -0.000706637 -0.000811871 6 6 -0.000006816 -0.001405819 0.000289697 7 1 0.001033894 -0.000734782 -0.000148161 8 1 -0.000633750 0.000261341 0.001447178 9 1 -0.000062370 -0.000098089 0.000057560 10 1 -0.000108082 -0.000077876 -0.000078978 11 1 0.000263681 -0.000050773 0.000549022 12 1 0.000049728 -0.000548729 -0.000051843 13 6 0.000679694 -0.000799430 0.001654936 14 6 0.000047471 -0.000335232 -0.000026930 15 6 -0.000362234 0.001179713 -0.000017027 16 1 0.000651150 -0.000341937 0.000201666 17 1 0.000026736 0.000222833 -0.000196329 18 1 -0.000072728 -0.000221599 -0.000115679 19 1 0.000243274 0.000355887 -0.000217948 20 8 -0.001181348 0.000100990 -0.000299700 21 8 0.000771492 0.000597530 0.000766367 22 1 -0.000423328 -0.000386139 -0.000282097 23 1 -0.000061002 0.000414054 -0.000266687 ------------------------------------------------------------------- Cartesian Forces: Max 0.030082027 RMS 0.005426735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030929871 RMS 0.002885747 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12398 -0.00217 0.00213 0.00448 0.00742 Eigenvalues --- 0.01400 0.01573 0.01880 0.02306 0.02443 Eigenvalues --- 0.02726 0.03281 0.03454 0.03555 0.03910 Eigenvalues --- 0.04527 0.04764 0.04953 0.05871 0.06706 Eigenvalues --- 0.07446 0.08375 0.08522 0.08730 0.09407 Eigenvalues --- 0.09583 0.10002 0.10498 0.10974 0.11239 Eigenvalues --- 0.11548 0.12287 0.12745 0.14483 0.16820 Eigenvalues --- 0.18300 0.20789 0.20859 0.25334 0.27080 Eigenvalues --- 0.27849 0.29916 0.31485 0.32009 0.32172 Eigenvalues --- 0.32414 0.32767 0.32989 0.33205 0.33655 Eigenvalues --- 0.33820 0.34368 0.34546 0.34862 0.35504 Eigenvalues --- 0.35942 0.36050 0.39438 0.47301 0.51206 Eigenvalues --- 0.58400 0.60357 0.63661 Eigenvectors required to have negative eigenvalues: R6 D17 D38 D44 D3 1 -0.48932 -0.25199 0.21264 -0.20305 0.20209 D18 D45 A9 D51 D19 1 -0.16999 -0.16533 0.16531 -0.16451 -0.16194 RFO step: Lambda0=3.170980464D-06 Lambda=-5.05243938D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07963525 RMS(Int)= 0.00299753 Iteration 2 RMS(Cart)= 0.00465091 RMS(Int)= 0.00074614 Iteration 3 RMS(Cart)= 0.00000770 RMS(Int)= 0.00074611 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69445 -0.03093 0.00000 -0.14821 -0.14780 2.54665 R2 2.67210 -0.00220 0.00000 0.00534 0.00609 2.67820 R3 2.05306 -0.00021 0.00000 0.00330 0.00330 2.05636 R4 2.85550 0.00231 0.00000 0.01146 0.01140 2.86690 R5 2.05818 -0.00029 0.00000 0.00027 0.00027 2.05845 R6 4.24541 -0.00136 0.00000 0.20904 0.20904 4.45445 R7 2.94573 -0.00153 0.00000 -0.00150 -0.00220 2.94353 R8 2.07644 -0.00001 0.00000 -0.00128 -0.00128 2.07516 R9 2.07649 0.00013 0.00000 0.00091 0.00091 2.07741 R10 2.85904 -0.00191 0.00000 0.00527 0.00473 2.86377 R11 2.07788 -0.00014 0.00000 -0.00169 -0.00169 2.07619 R12 2.07412 0.00013 0.00000 -0.00068 -0.00068 2.07344 R13 2.61014 -0.00251 0.00000 -0.00276 -0.00248 2.60766 R14 2.05709 -0.00011 0.00000 -0.00015 -0.00015 2.05695 R15 2.05723 -0.00033 0.00000 -0.00327 -0.00327 2.05396 R16 2.60782 0.00158 0.00000 -0.00123 -0.00117 2.60665 R17 2.04391 0.00025 0.00000 0.00109 0.00109 2.04500 R18 2.63159 0.00046 0.00000 -0.00570 -0.00597 2.62562 R19 2.08104 0.00004 0.00000 0.00268 0.00268 2.08372 R20 2.07193 -0.00012 0.00000 0.00050 0.00050 2.07243 R21 2.68777 0.00003 0.00000 0.00393 0.00369 2.69146 R22 2.69236 0.00043 0.00000 -0.00651 -0.00637 2.68599 R23 2.03926 0.00045 0.00000 0.00185 0.00185 2.04111 R24 2.61763 -0.00017 0.00000 0.01363 0.01395 2.63157 A1 2.04158 0.00477 0.00000 0.03649 0.03628 2.07787 A2 2.10154 -0.00289 0.00000 -0.00696 -0.00697 2.09457 A3 2.09785 -0.00182 0.00000 -0.02297 -0.02295 2.07490 A4 2.09988 0.00181 0.00000 0.02798 0.02601 2.12589 A5 2.07983 -0.00146 0.00000 -0.02186 -0.02132 2.05851 A6 1.73603 -0.00133 0.00000 -0.04476 -0.04406 1.69197 A7 2.01400 -0.00025 0.00000 0.00935 0.01002 2.02402 A8 1.65303 -0.00049 0.00000 -0.03450 -0.03396 1.61907 A9 1.71820 0.00172 0.00000 0.04747 0.04721 1.76541 A10 1.97830 -0.00132 0.00000 -0.02295 -0.02609 1.95220 A11 1.88870 -0.00036 0.00000 0.00545 0.00679 1.89550 A12 1.91719 0.00133 0.00000 0.00062 0.00097 1.91816 A13 1.89867 0.00127 0.00000 0.02541 0.02644 1.92511 A14 1.94104 -0.00068 0.00000 -0.01008 -0.00942 1.93161 A15 1.83341 -0.00014 0.00000 0.00455 0.00411 1.83752 A16 1.96818 -0.00180 0.00000 -0.00290 -0.00668 1.96150 A17 1.90147 -0.00032 0.00000 0.00514 0.00635 1.90781 A18 1.94218 0.00099 0.00000 -0.00578 -0.00490 1.93728 A19 1.88237 0.00128 0.00000 -0.01086 -0.00998 1.87238 A20 1.92725 0.00004 0.00000 0.00789 0.00941 1.93667 A21 1.83648 -0.00005 0.00000 0.00698 0.00651 1.84299 A22 2.11057 -0.00258 0.00000 -0.03699 -0.04016 2.07040 A23 2.03045 0.00117 0.00000 0.00627 0.00652 2.03697 A24 2.08304 0.00133 0.00000 0.00486 0.00454 2.08758 A25 2.08660 -0.00115 0.00000 -0.03051 -0.03085 2.05574 A26 2.08905 -0.00003 0.00000 0.00860 0.00894 2.09799 A27 2.08716 0.00099 0.00000 0.02123 0.02136 2.10851 A28 1.89228 -0.00190 0.00000 -0.02521 -0.02484 1.86744 A29 1.56088 0.00007 0.00000 -0.01226 -0.01218 1.54870 A30 1.80960 0.00192 0.00000 -0.00038 -0.00011 1.80949 A31 2.20251 0.00045 0.00000 0.02063 0.02053 2.22304 A32 1.90048 -0.00027 0.00000 0.00084 -0.00020 1.90028 A33 2.01563 -0.00008 0.00000 0.00234 0.00241 2.01804 A34 1.92233 0.00006 0.00000 -0.00152 -0.00155 1.92079 A35 1.91774 0.00023 0.00000 0.00354 0.00379 1.92153 A36 1.91421 -0.00028 0.00000 -0.00207 -0.00171 1.91250 A37 1.91853 -0.00049 0.00000 -0.00978 -0.00934 1.90920 A38 1.91215 0.00000 0.00000 0.00817 0.00850 1.92066 A39 1.87836 0.00048 0.00000 0.00176 0.00038 1.87874 A40 2.23599 0.00023 0.00000 0.00116 0.00151 2.23750 A41 1.91459 0.00005 0.00000 -0.00127 -0.00211 1.91248 A42 2.02178 -0.00015 0.00000 0.00561 0.00600 2.02778 A43 1.86746 -0.00011 0.00000 0.00062 -0.00184 1.86562 A44 1.86382 -0.00015 0.00000 -0.00333 -0.00440 1.85942 D1 0.61543 0.00070 0.00000 -0.01435 -0.01511 0.60032 D2 -2.98809 0.00086 0.00000 0.02551 0.02459 -2.96350 D3 -1.15057 0.00160 0.00000 0.04698 0.04699 -1.10358 D4 -2.83355 0.00063 0.00000 0.00500 0.00477 -2.82877 D5 -0.15389 0.00079 0.00000 0.04487 0.04447 -0.10941 D6 1.68364 0.00153 0.00000 0.06633 0.06688 1.75051 D7 -0.07192 0.00044 0.00000 0.00359 0.00345 -0.06847 D8 2.85329 -0.00039 0.00000 0.00267 0.00317 2.85647 D9 -2.90681 0.00071 0.00000 -0.01865 -0.01901 -2.92582 D10 0.01841 -0.00012 0.00000 -0.01957 -0.01929 -0.00089 D11 -0.52012 -0.00058 0.00000 0.10349 0.10373 -0.41639 D12 1.58738 -0.00007 0.00000 0.12471 0.12493 1.71231 D13 -2.70328 0.00027 0.00000 0.13338 0.13405 -2.56923 D14 3.06685 -0.00040 0.00000 0.07321 0.07278 3.13963 D15 -1.10884 0.00011 0.00000 0.09444 0.09399 -1.01485 D16 0.88369 0.00044 0.00000 0.10311 0.10311 0.98680 D17 1.29240 -0.00204 0.00000 0.03556 0.03522 1.32762 D18 -2.88329 -0.00154 0.00000 0.05679 0.05643 -2.82686 D19 -0.89077 -0.00120 0.00000 0.06546 0.06555 -0.82521 D20 1.03147 0.00084 0.00000 0.04168 0.04169 1.07315 D21 -3.01327 0.00088 0.00000 0.05262 0.05313 -2.96014 D22 -0.98633 0.00103 0.00000 0.05174 0.05240 -0.93393 D23 -1.09462 -0.00064 0.00000 0.03027 0.02961 -1.06501 D24 1.14383 -0.00060 0.00000 0.04121 0.04106 1.18488 D25 -3.11242 -0.00045 0.00000 0.04033 0.04033 -3.07210 D26 -3.12910 -0.00057 0.00000 0.01994 0.01943 -3.10967 D27 -0.89065 -0.00053 0.00000 0.03088 0.03087 -0.85978 D28 1.13628 -0.00038 0.00000 0.03000 0.03014 1.16643 D29 -0.05669 -0.00097 0.00000 -0.16022 -0.15981 -0.21651 D30 2.03261 -0.00073 0.00000 -0.17222 -0.17228 1.86032 D31 -2.23350 -0.00041 0.00000 -0.16396 -0.16339 -2.39689 D32 -2.15855 -0.00055 0.00000 -0.17006 -0.16958 -2.32813 D33 -0.06925 -0.00030 0.00000 -0.18205 -0.18205 -0.25130 D34 1.94783 0.00001 0.00000 -0.17379 -0.17316 1.77467 D35 2.11358 -0.00075 0.00000 -0.18490 -0.18487 1.92871 D36 -2.08031 -0.00051 0.00000 -0.19690 -0.19734 -2.27765 D37 -0.06323 -0.00019 0.00000 -0.18864 -0.18844 -0.25167 D38 0.58328 -0.00121 0.00000 0.14107 0.14138 0.72466 D39 -2.92333 -0.00112 0.00000 0.06588 0.06640 -2.85693 D40 -1.51701 -0.00055 0.00000 0.14377 0.14421 -1.37281 D41 1.25956 -0.00047 0.00000 0.06858 0.06923 1.32879 D42 2.76822 -0.00122 0.00000 0.13738 0.13716 2.90538 D43 -0.73839 -0.00114 0.00000 0.06220 0.06218 -0.67621 D44 -0.54197 -0.00112 0.00000 -0.06483 -0.06365 -0.60563 D45 2.81576 -0.00017 0.00000 -0.06234 -0.06177 2.75399 D46 2.97543 -0.00114 0.00000 0.01265 0.01350 2.98893 D47 0.04998 -0.00019 0.00000 0.01514 0.01539 0.06537 D48 1.69672 -0.00096 0.00000 -0.05759 -0.05769 1.63903 D49 -1.96201 -0.00071 0.00000 -0.04417 -0.04430 -2.00631 D50 -0.10692 0.00030 0.00000 -0.03082 -0.03067 -0.13759 D51 2.51753 0.00054 0.00000 -0.01740 -0.01728 2.50026 D52 -2.62862 0.00019 0.00000 -0.07035 -0.07025 -2.69886 D53 -0.00416 0.00043 0.00000 -0.05693 -0.05685 -0.06102 D54 2.02163 -0.00142 0.00000 0.07434 0.07431 2.09594 D55 0.00964 -0.00009 0.00000 0.10295 0.10273 0.11238 D56 -2.58582 -0.00040 0.00000 0.06079 0.06100 -2.52483 D57 2.07207 -0.00020 0.00000 -0.10929 -0.10956 1.96251 D58 -2.09286 -0.00029 0.00000 -0.11520 -0.11505 -2.20791 D59 -0.01141 -0.00029 0.00000 -0.10985 -0.10988 -0.12129 D60 -2.07680 0.00013 0.00000 0.07178 0.07188 -2.00492 D61 2.09444 0.00023 0.00000 0.06981 0.06949 2.16393 D62 0.00892 0.00054 0.00000 0.07591 0.07570 0.08463 D63 -0.00305 -0.00060 0.00000 -0.01287 -0.01293 -0.01598 D64 2.69161 -0.00027 0.00000 -0.00243 -0.00244 2.68917 Item Value Threshold Converged? Maximum Force 0.030930 0.000450 NO RMS Force 0.002886 0.000300 NO Maximum Displacement 0.267446 0.001800 NO RMS Displacement 0.080129 0.001200 NO Predicted change in Energy=-4.078463D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850600 -0.746665 1.496908 2 6 0 1.164827 -1.373230 0.345914 3 6 0 2.111089 -0.757110 -0.667284 4 6 0 2.169075 0.794081 -0.538006 5 6 0 1.064685 1.341437 0.343633 6 6 0 0.751237 0.667060 1.506013 7 1 0 0.419627 -1.309200 2.322711 8 1 0 1.071576 -2.458028 0.313332 9 1 0 3.110077 -1.189174 -0.521591 10 1 0 3.125270 1.085136 -0.081873 11 1 0 0.863585 2.408658 0.270118 12 1 0 0.250972 1.174809 2.326560 13 6 0 -0.745679 -0.714814 -0.867682 14 6 0 -2.539140 0.068571 0.263160 15 6 0 -0.724445 0.662664 -0.936935 16 1 0 -0.465320 -1.415864 -1.642935 17 1 0 -3.533474 0.033246 -0.212139 18 1 0 -2.645330 0.147877 1.351806 19 1 0 -0.320621 1.285868 -1.721271 20 8 0 -1.802312 -1.107868 -0.055579 21 8 0 -1.811091 1.181831 -0.237714 22 1 0 2.155931 1.271694 -1.525730 23 1 0 1.813767 -1.050977 -1.684014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347631 0.000000 3 C 2.504530 1.517098 0.000000 4 C 2.872830 2.546972 1.557649 0.000000 5 C 2.395005 2.716514 2.553588 1.515442 0.000000 6 C 1.417242 2.383206 2.932691 2.490867 1.379914 7 H 1.088179 2.113562 3.479355 3.958290 3.370271 8 H 2.092474 1.089286 2.221557 3.536311 3.799592 9 H 3.061926 2.137859 1.098127 2.195234 3.366932 10 H 3.319965 3.173311 2.182920 1.098671 2.119612 11 H 3.385447 3.794624 3.529459 2.228055 1.088489 12 H 2.177140 3.354190 4.019384 3.468402 2.149859 13 C 2.853141 2.357194 2.864101 3.298673 2.995475 14 C 3.698254 3.975551 4.813741 4.830685 3.822854 15 C 3.223441 3.059397 3.182565 2.923846 2.302514 16 H 3.469595 2.571909 2.832619 3.611753 3.726939 17 H 4.769613 4.935953 5.717771 5.762303 4.812827 18 H 3.611480 4.224083 5.245879 5.212242 4.025569 19 H 3.982415 3.681116 3.346321 2.800100 2.487164 20 O 3.094935 3.005915 3.976420 4.429680 3.791851 21 O 3.716532 3.965482 4.396307 4.010268 2.938286 22 H 3.861866 3.388357 2.203404 1.097217 2.165687 23 H 3.337449 2.155361 1.099317 2.200868 3.224302 6 7 8 9 10 6 C 0.000000 7 H 2.163923 0.000000 8 H 3.360250 2.404672 0.000000 9 H 3.622280 3.917012 2.542159 0.000000 10 H 2.886556 4.339974 4.114348 2.316477 0.000000 11 H 2.138510 4.269978 4.871321 4.314849 2.644017 12 H 1.086909 2.489731 4.233673 4.677057 3.751024 13 C 3.128060 3.448165 2.781368 3.900212 4.340687 14 C 3.567835 3.859314 4.407209 5.840497 5.765239 15 C 2.854059 3.977743 3.811506 4.278477 3.966096 16 H 3.966668 4.064585 2.697246 3.753966 4.645885 17 H 4.659669 4.884120 5.262039 6.762162 6.742574 18 H 3.439476 3.529829 4.656669 6.198551 6.019444 19 H 3.456467 4.861701 4.482698 4.397130 3.821267 20 O 3.479877 3.260952 3.196602 4.935113 5.393609 21 O 3.141830 4.211545 4.675681 5.469931 4.939767 22 H 3.395617 4.948360 4.297535 2.823927 1.749040 23 H 3.775831 4.250194 2.553435 1.746638 2.974874 11 12 13 14 15 11 H 0.000000 12 H 2.475204 0.000000 13 C 3.693291 3.842808 0.000000 14 C 4.129721 3.642266 2.260309 0.000000 15 C 2.650908 3.444435 1.379381 2.255281 0.000000 16 H 4.478027 4.793908 1.082169 3.183940 2.210398 17 H 5.020885 4.697892 2.959921 1.102659 2.968525 18 H 4.312038 3.223864 3.046151 1.096684 3.032020 19 H 2.574613 4.089497 2.216307 3.215836 1.080111 20 O 4.424821 3.886023 1.389416 1.424260 2.252414 21 O 2.986117 3.290540 2.264779 1.421364 1.392568 22 H 2.487552 4.298650 3.577511 5.166365 3.002360 23 H 4.085408 4.845736 2.707429 4.898232 3.152335 16 17 18 19 20 16 H 0.000000 17 H 3.682481 0.000000 18 H 4.020722 1.802183 0.000000 19 H 2.706738 3.764169 4.017848 0.000000 20 O 2.098121 2.079320 2.065988 3.271072 0.000000 21 O 3.245576 2.070387 2.071615 2.105532 2.296948 22 H 3.756017 5.968971 5.709229 2.484300 4.846788 23 H 2.308477 5.651101 5.526030 3.165099 3.966241 21 22 23 21 O 0.000000 22 H 4.171850 0.000000 23 H 4.496311 2.353069 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 -0.889220 0.848621 1.375513 2 6 0 -1.188775 1.365481 0.167526 3 6 0 -2.091710 0.638880 -0.811425 4 6 0 -2.113293 -0.896586 -0.550377 5 6 0 -1.018999 -1.335595 0.401651 6 6 0 -0.753898 -0.555832 1.508834 7 1 0 -0.494877 1.491486 2.159956 8 1 0 -1.122553 2.445694 0.043837 9 1 0 -3.104967 1.053842 -0.727756 10 1 0 -3.073468 -1.174077 -0.094155 11 1 0 -0.788708 -2.399181 0.425285 12 1 0 -0.262715 -0.977435 2.381967 13 6 0 0.769513 0.659144 -0.938167 14 6 0 2.551851 0.025553 0.299100 15 6 0 0.785467 -0.719266 -0.888934 16 1 0 0.491924 1.283259 -1.777520 17 1 0 3.557210 0.047772 -0.153247 18 1 0 2.631126 0.042612 1.392782 19 1 0 0.418712 -1.418254 -1.626190 20 8 0 1.793801 1.149459 -0.137604 21 8 0 1.866145 -1.146292 -0.121451 22 1 0 -2.061704 -1.456357 -1.492651 23 1 0 -1.775160 0.852895 -1.842197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9570641 0.9897269 0.9203731 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.2923864361 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.12D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoTSDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997826 0.062897 -0.000143 -0.019693 Ang= 7.56 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488336913 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0092 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 -0.011909616 0.015323726 0.026492190 2 6 0.013187082 -0.018480754 -0.022202021 3 6 -0.004567573 0.001257129 -0.001861666 4 6 -0.001171172 -0.001736310 -0.001992549 5 6 0.002244440 0.002969905 0.005296124 6 6 0.002337816 0.002254389 -0.000397666 7 1 0.000227627 0.000001268 0.000083507 8 1 -0.000073548 -0.000411906 -0.002597245 9 1 0.000411499 0.001476867 0.000525910 10 1 -0.000006601 -0.000085302 -0.000048717 11 1 0.001081380 0.000324618 0.000920092 12 1 -0.001143669 -0.000368287 -0.000293023 13 6 -0.004348537 0.002212276 -0.004240817 14 6 -0.000256789 -0.001165019 0.000578643 15 6 -0.000437146 -0.004093174 -0.000466861 16 1 0.002779752 0.000161716 0.001864263 17 1 0.000149882 -0.000033372 -0.000315812 18 1 0.000268605 0.000111015 -0.000687373 19 1 -0.002241545 -0.000470787 -0.001073547 20 8 -0.000652618 0.000553078 0.000446920 21 8 0.003803821 0.001134181 0.000478120 22 1 -0.000393413 -0.000425502 -0.000496500 23 1 0.000710324 -0.000509756 -0.000011970 ------------------------------------------------------------------- Cartesian Forces: Max 0.026492190 RMS 0.005753743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032262331 RMS 0.003212198 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12395 -0.00539 0.00220 0.00445 0.00847 Eigenvalues --- 0.01404 0.01582 0.01885 0.02339 0.02498 Eigenvalues --- 0.02732 0.03275 0.03448 0.03547 0.03924 Eigenvalues --- 0.04540 0.04754 0.04951 0.05860 0.06690 Eigenvalues --- 0.07453 0.08372 0.08518 0.08715 0.09395 Eigenvalues --- 0.09584 0.10105 0.10539 0.10958 0.11227 Eigenvalues --- 0.11544 0.12281 0.12739 0.14433 0.16705 Eigenvalues --- 0.18246 0.20603 0.20736 0.25304 0.27029 Eigenvalues --- 0.28014 0.30079 0.31442 0.31908 0.32165 Eigenvalues --- 0.32422 0.32789 0.33167 0.33523 0.33597 Eigenvalues --- 0.33981 0.34401 0.34565 0.35078 0.35613 Eigenvalues --- 0.35943 0.36566 0.39647 0.47124 0.50997 Eigenvalues --- 0.58331 0.60306 0.63609 Eigenvectors required to have negative eigenvalues: R6 D17 D3 D38 D44 1 -0.50684 -0.25505 0.19974 0.19903 -0.19478 D18 D19 D51 A9 R16 1 -0.17535 -0.16844 -0.16244 0.16012 0.15941 RFO step: Lambda0=4.396533946D-04 Lambda=-6.68620421D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08091659 RMS(Int)= 0.00346578 Iteration 2 RMS(Cart)= 0.00466775 RMS(Int)= 0.00070706 Iteration 3 RMS(Cart)= 0.00000738 RMS(Int)= 0.00070704 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54665 0.03226 0.00000 0.14786 0.14816 2.69482 R2 2.67820 0.00133 0.00000 -0.01221 -0.01176 2.66644 R3 2.05636 -0.00003 0.00000 -0.00228 -0.00228 2.05408 R4 2.86690 -0.00168 0.00000 -0.00687 -0.00716 2.85974 R5 2.05845 0.00049 0.00000 -0.00010 -0.00010 2.05835 R6 4.45445 0.00208 0.00000 -0.14488 -0.14488 4.30957 R7 2.94353 0.00175 0.00000 -0.00892 -0.00946 2.93407 R8 2.07516 -0.00014 0.00000 0.00104 0.00104 2.07620 R9 2.07741 -0.00004 0.00000 0.00153 0.00153 2.07894 R10 2.86377 0.00321 0.00000 -0.00103 -0.00103 2.86274 R11 2.07619 -0.00005 0.00000 0.00127 0.00127 2.07745 R12 2.07344 0.00027 0.00000 -0.00074 -0.00074 2.07270 R13 2.60766 -0.00009 0.00000 0.01334 0.01349 2.62115 R14 2.05695 0.00006 0.00000 -0.00022 -0.00022 2.05673 R15 2.05396 0.00013 0.00000 0.00044 0.00044 2.05440 R16 2.60665 -0.00418 0.00000 0.01266 0.01302 2.61967 R17 2.04500 -0.00072 0.00000 -0.00184 -0.00184 2.04317 R18 2.62562 0.00016 0.00000 0.00019 0.00046 2.62608 R19 2.08372 0.00000 0.00000 0.00346 0.00346 2.08718 R20 2.07243 -0.00070 0.00000 -0.00357 -0.00357 2.06887 R21 2.69146 -0.00053 0.00000 -0.00782 -0.00801 2.68345 R22 2.68599 0.00076 0.00000 0.00008 -0.00031 2.68567 R23 2.04111 -0.00033 0.00000 0.00410 0.00410 2.04521 R24 2.63157 -0.00244 0.00000 -0.00365 -0.00369 2.62788 A1 2.07787 -0.00120 0.00000 -0.01389 -0.01486 2.06301 A2 2.09457 0.00069 0.00000 0.00246 0.00190 2.09646 A3 2.07490 0.00104 0.00000 0.02870 0.02832 2.10322 A4 2.12589 -0.00307 0.00000 -0.00402 -0.00520 2.12068 A5 2.05851 0.00156 0.00000 0.02891 0.02925 2.08776 A6 1.69197 0.00377 0.00000 -0.00087 -0.00051 1.69146 A7 2.02402 0.00188 0.00000 -0.01422 -0.01385 2.01017 A8 1.61907 -0.00258 0.00000 -0.02541 -0.02568 1.59339 A9 1.76541 -0.00245 0.00000 -0.00136 -0.00171 1.76370 A10 1.95220 -0.00018 0.00000 0.00310 0.00017 1.95237 A11 1.89550 0.00200 0.00000 0.02843 0.02909 1.92459 A12 1.91816 -0.00129 0.00000 -0.01790 -0.01662 1.90154 A13 1.92511 -0.00290 0.00000 -0.02501 -0.02376 1.90135 A14 1.93161 0.00233 0.00000 0.01567 0.01618 1.94780 A15 1.83752 0.00003 0.00000 -0.00464 -0.00494 1.83258 A16 1.96150 0.00501 0.00000 0.00136 -0.00156 1.95995 A17 1.90781 -0.00138 0.00000 -0.00978 -0.00927 1.89855 A18 1.93728 -0.00188 0.00000 -0.00140 -0.00039 1.93689 A19 1.87238 -0.00280 0.00000 -0.00879 -0.00768 1.86470 A20 1.93667 -0.00018 0.00000 0.01218 0.01284 1.94951 A21 1.84299 0.00089 0.00000 0.00599 0.00563 1.84863 A22 2.07040 0.00208 0.00000 -0.01175 -0.01268 2.05772 A23 2.03697 -0.00020 0.00000 0.00175 0.00174 2.03871 A24 2.08758 -0.00146 0.00000 -0.00978 -0.00983 2.07775 A25 2.05574 0.00024 0.00000 0.00335 0.00276 2.05850 A26 2.09799 -0.00004 0.00000 -0.00495 -0.00457 2.09342 A27 2.10851 -0.00010 0.00000 0.00233 0.00255 2.11107 A28 1.86744 0.00181 0.00000 0.00346 0.00361 1.87104 A29 1.54870 -0.00133 0.00000 -0.02737 -0.02760 1.52110 A30 1.80949 -0.00127 0.00000 0.03012 0.03034 1.83983 A31 2.22304 -0.00082 0.00000 -0.00807 -0.00797 2.21507 A32 1.90028 0.00033 0.00000 -0.00585 -0.00659 1.89369 A33 2.01804 0.00087 0.00000 0.01353 0.01399 2.03203 A34 1.92079 0.00027 0.00000 0.00316 0.00312 1.92391 A35 1.92153 0.00005 0.00000 0.00110 0.00168 1.92321 A36 1.91250 -0.00020 0.00000 0.00140 0.00193 1.91443 A37 1.90920 -0.00003 0.00000 -0.00026 0.00038 1.90958 A38 1.92066 -0.00004 0.00000 -0.00193 -0.00125 1.91940 A39 1.87874 -0.00006 0.00000 -0.00363 -0.00608 1.87266 A40 2.23750 -0.00088 0.00000 -0.01151 -0.01102 2.22648 A41 1.91248 0.00173 0.00000 -0.00250 -0.00398 1.90850 A42 2.02778 -0.00071 0.00000 0.00435 0.00494 2.03272 A43 1.86562 -0.00094 0.00000 -0.00030 -0.00260 1.86302 A44 1.85942 -0.00102 0.00000 -0.00125 -0.00432 1.85510 D1 0.60032 -0.00347 0.00000 -0.04688 -0.04743 0.55289 D2 -2.96350 -0.00198 0.00000 -0.02128 -0.02173 -2.98524 D3 -1.10358 -0.00218 0.00000 -0.01515 -0.01551 -1.11909 D4 -2.82877 -0.00125 0.00000 0.02543 0.02512 -2.80366 D5 -0.10941 0.00024 0.00000 0.05103 0.05081 -0.05860 D6 1.75051 0.00004 0.00000 0.05716 0.05703 1.80755 D7 -0.06847 0.00132 0.00000 -0.00795 -0.00722 -0.07569 D8 2.85647 0.00178 0.00000 -0.00393 -0.00303 2.85343 D9 -2.92582 -0.00083 0.00000 -0.07518 -0.07564 -3.00146 D10 -0.00089 -0.00037 0.00000 -0.07116 -0.07145 -0.07234 D11 -0.41639 0.00236 0.00000 0.12527 0.12446 -0.29193 D12 1.71231 -0.00003 0.00000 0.11525 0.11458 1.82689 D13 -2.56923 0.00042 0.00000 0.11585 0.11554 -2.45369 D14 3.13963 0.00093 0.00000 0.09040 0.09011 -3.05344 D15 -1.01485 -0.00146 0.00000 0.08039 0.08022 -0.93462 D16 0.98680 -0.00100 0.00000 0.08098 0.08119 1.06798 D17 1.32762 0.00470 0.00000 0.10739 0.10694 1.43456 D18 -2.82686 0.00231 0.00000 0.09738 0.09706 -2.72980 D19 -0.82521 0.00276 0.00000 0.09798 0.09802 -0.72720 D20 1.07315 -0.00030 0.00000 0.02361 0.02297 1.09612 D21 -2.96014 -0.00128 0.00000 0.00549 0.00514 -2.95499 D22 -0.93393 -0.00085 0.00000 0.01519 0.01484 -0.91909 D23 -1.06501 0.00277 0.00000 0.03226 0.03257 -1.03244 D24 1.18488 0.00179 0.00000 0.01414 0.01475 1.19963 D25 -3.07210 0.00222 0.00000 0.02385 0.02444 -3.04765 D26 -3.10967 0.00184 0.00000 0.05339 0.05314 -3.05654 D27 -0.85978 0.00086 0.00000 0.03527 0.03531 -0.82447 D28 1.16643 0.00129 0.00000 0.04497 0.04501 1.21143 D29 -0.21651 0.00243 0.00000 -0.14008 -0.14061 -0.35712 D30 1.86032 0.00116 0.00000 -0.15673 -0.15720 1.70312 D31 -2.39689 0.00033 0.00000 -0.15610 -0.15611 -2.55300 D32 -2.32813 0.00200 0.00000 -0.16102 -0.16117 -2.48930 D33 -0.25130 0.00073 0.00000 -0.17767 -0.17776 -0.42906 D34 1.77467 -0.00010 0.00000 -0.17704 -0.17667 1.59800 D35 1.92871 0.00232 0.00000 -0.14966 -0.15028 1.77843 D36 -2.27765 0.00105 0.00000 -0.16631 -0.16687 -2.44451 D37 -0.25167 0.00022 0.00000 -0.16568 -0.16577 -0.41745 D38 0.72466 -0.00094 0.00000 0.11629 0.11589 0.84055 D39 -2.85693 -0.00034 0.00000 0.06744 0.06749 -2.78945 D40 -1.37281 -0.00040 0.00000 0.13334 0.13318 -1.23962 D41 1.32879 0.00021 0.00000 0.08450 0.08478 1.41357 D42 2.90538 0.00022 0.00000 0.12485 0.12417 3.02955 D43 -0.67621 0.00083 0.00000 0.07600 0.07577 -0.60045 D44 -0.60563 0.00272 0.00000 -0.02282 -0.02189 -0.62751 D45 2.75399 0.00225 0.00000 -0.02592 -0.02519 2.72880 D46 2.98893 0.00174 0.00000 0.02455 0.02469 3.01363 D47 0.06537 0.00127 0.00000 0.02145 0.02139 0.08675 D48 1.63903 0.00100 0.00000 0.01825 0.01839 1.65742 D49 -2.00631 0.00126 0.00000 -0.00143 -0.00144 -2.00775 D50 -0.13759 0.00165 0.00000 0.05592 0.05589 -0.08170 D51 2.50026 0.00191 0.00000 0.03624 0.03606 2.53632 D52 -2.69886 0.00057 0.00000 0.05198 0.05215 -2.64672 D53 -0.06102 0.00083 0.00000 0.03230 0.03232 -0.02870 D54 2.09594 0.00093 0.00000 0.06921 0.06910 2.16504 D55 0.11238 -0.00065 0.00000 0.05327 0.05308 0.16546 D56 -2.52483 -0.00098 0.00000 0.05693 0.05705 -2.46778 D57 1.96251 0.00000 0.00000 -0.11676 -0.11706 1.84545 D58 -2.20791 0.00036 0.00000 -0.11231 -0.11188 -2.31978 D59 -0.12129 0.00025 0.00000 -0.11690 -0.11670 -0.23799 D60 -2.00492 0.00042 0.00000 0.13501 0.13538 -1.86954 D61 2.16393 0.00024 0.00000 0.13142 0.13106 2.29500 D62 0.08463 0.00033 0.00000 0.13499 0.13490 0.21953 D63 -0.01598 -0.00071 0.00000 -0.10391 -0.10359 -0.11957 D64 2.68917 -0.00065 0.00000 -0.12578 -0.12575 2.56342 Item Value Threshold Converged? Maximum Force 0.032262 0.000450 NO RMS Force 0.003212 0.000300 NO Maximum Displacement 0.371926 0.001800 NO RMS Displacement 0.080947 0.001200 NO Predicted change in Energy=-4.995697D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850490 -0.703935 1.542671 2 6 0 1.158478 -1.372684 0.321402 3 6 0 2.040682 -0.734025 -0.729279 4 6 0 2.187090 0.795939 -0.509116 5 6 0 1.073308 1.362563 0.347232 6 6 0 0.763745 0.704343 1.528261 7 1 0 0.494782 -1.269927 2.399778 8 1 0 1.087860 -2.458384 0.269502 9 1 0 3.038842 -1.192990 -0.718406 10 1 0 3.128608 0.988139 0.024883 11 1 0 0.897705 2.434442 0.277992 12 1 0 0.277717 1.226512 2.348623 13 6 0 -0.723312 -0.757552 -0.810532 14 6 0 -2.552661 0.053016 0.229203 15 6 0 -0.703605 0.624382 -0.918327 16 1 0 -0.435559 -1.472246 -1.569081 17 1 0 -3.488237 0.010252 -0.356260 18 1 0 -2.777860 0.147169 1.296442 19 1 0 -0.334751 1.216515 -1.745767 20 8 0 -1.783761 -1.120694 0.010886 21 8 0 -1.768771 1.157722 -0.200847 22 1 0 2.271122 1.324145 -1.466698 23 1 0 1.632997 -0.962699 -1.725162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426036 0.000000 3 C 2.564999 1.513308 0.000000 4 C 2.871576 2.539828 1.552642 0.000000 5 C 2.397736 2.736695 2.547621 1.514894 0.000000 6 C 1.411021 2.434413 2.965798 2.487007 1.387052 7 H 1.086971 2.184193 3.531005 3.948843 3.387866 8 H 2.180687 1.089231 2.208811 3.522098 3.821766 9 H 3.184419 2.156215 1.098677 2.173735 3.395550 10 H 3.218169 3.089146 2.172140 1.099342 2.113850 11 H 3.383941 3.816294 3.515704 2.228619 1.088373 12 H 2.168929 3.411919 4.052806 3.463780 2.158018 13 C 2.831482 2.280525 2.765288 3.312796 3.010506 14 C 3.725535 3.976641 4.757828 4.854100 3.857006 15 C 3.199398 2.998759 3.067918 2.924552 2.303035 16 H 3.453580 2.474831 2.716985 3.625807 3.739663 17 H 4.789629 4.895272 5.591246 5.731492 4.809504 18 H 3.734961 4.330752 5.300792 5.322750 4.148455 19 H 3.988326 3.634126 3.237365 2.840047 2.526778 20 O 3.075602 2.969291 3.914553 4.439768 3.800334 21 O 3.655975 3.904419 4.286011 3.984313 2.901683 22 H 3.897128 3.421720 2.198398 1.096826 2.174069 23 H 3.370164 2.140486 1.100128 2.208754 3.164635 6 7 8 9 10 6 C 0.000000 7 H 2.174769 0.000000 8 H 3.419410 2.510428 0.000000 9 H 3.717990 4.025075 2.526563 0.000000 10 H 2.816605 4.204286 4.012856 2.306048 0.000000 11 H 2.138776 4.287968 4.896528 4.328457 2.670727 12 H 1.087142 2.506380 4.307846 4.783771 3.685671 13 C 3.133436 3.471652 2.709178 3.788390 4.310758 14 C 3.620818 3.968436 4.422912 5.806497 5.761338 15 C 2.853997 4.004292 3.758155 4.165180 3.963309 16 H 3.971069 4.081458 2.583342 3.587910 4.614921 17 H 4.702396 5.009894 5.237022 6.646932 6.699564 18 H 3.592652 3.733055 4.773606 6.299974 6.100037 19 H 3.491171 4.904697 4.426061 4.271102 3.896436 20 O 3.481806 3.304668 3.178444 4.877971 5.345909 21 O 3.099839 4.216681 4.632256 5.376511 4.905511 22 H 3.409710 4.983395 4.326896 2.735928 1.752997 23 H 3.757578 4.290111 2.552045 1.744418 3.017496 11 12 13 14 15 11 H 0.000000 12 H 2.476085 0.000000 13 C 3.741845 3.862490 0.000000 14 C 4.192684 3.725597 2.254904 0.000000 15 C 2.696607 3.463887 1.386272 2.249954 0.000000 16 H 4.522332 4.810453 1.081196 3.168970 2.211601 17 H 5.051283 4.793546 2.905288 1.104489 2.906415 18 H 4.447318 3.407142 3.078804 1.094796 3.071721 19 H 2.664188 4.139958 2.218689 3.189571 1.082281 20 O 4.461009 3.901805 1.389659 1.420023 2.252879 21 O 2.994895 3.269961 2.265608 1.421197 1.390615 22 H 2.482534 4.305795 3.705488 5.268845 3.104735 23 H 4.011714 4.819249 2.535907 4.729794 2.937604 16 17 18 19 20 16 H 0.000000 17 H 3.603828 0.000000 18 H 4.039815 1.804108 0.000000 19 H 2.696445 3.651065 4.045655 0.000000 20 O 2.106545 2.078238 2.061157 3.263128 0.000000 21 O 3.250578 2.073018 2.069143 2.108708 2.288283 22 H 3.893123 6.010790 5.874728 2.622982 4.960097 23 H 2.136100 5.389579 5.460546 2.936227 3.835761 21 22 23 21 O 0.000000 22 H 4.236840 0.000000 23 H 4.288561 2.388234 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 -0.860167 0.695311 1.485583 2 6 0 -1.143644 1.370118 0.261714 3 6 0 -2.001844 0.735352 -0.810977 4 6 0 -2.149400 -0.796117 -0.602350 5 6 0 -1.052787 -1.365039 0.274389 6 6 0 -0.769914 -0.712674 1.465320 7 1 0 -0.524061 1.257335 2.353148 8 1 0 -1.074421 2.456239 0.217268 9 1 0 -3.001057 1.192083 -0.818833 10 1 0 -3.101619 -0.993303 -0.089564 11 1 0 -0.873301 -2.436136 0.203039 12 1 0 -0.300248 -1.238306 2.292969 13 6 0 0.763192 0.765325 -0.833273 14 6 0 2.571867 -0.046995 0.240701 15 6 0 0.748943 -0.616033 -0.949019 16 1 0 0.490001 1.483567 -1.593851 17 1 0 3.519581 0.001028 -0.324481 18 1 0 2.774536 -0.146547 1.311959 19 1 0 0.399122 -1.204390 -1.787347 20 8 0 1.805101 1.126230 0.012497 21 8 0 1.799828 -1.151011 -0.211967 22 1 0 -2.211843 -1.319213 -1.564379 23 1 0 -1.573597 0.970401 -1.796695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9472025 0.9983257 0.9312066 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8477856672 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.19D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoTSDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998765 -0.048667 0.000054 0.010046 Ang= -5.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.487708815 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0095 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 0.009614474 -0.010125424 -0.023184156 2 6 -0.008903937 0.014656256 0.022385200 3 6 0.001712486 0.001854741 -0.000088545 4 6 -0.000926649 -0.001685404 -0.001546234 5 6 -0.000971650 0.001140727 -0.000011253 6 6 -0.001067246 -0.006412157 -0.000963256 7 1 -0.001339579 -0.000348138 -0.001320630 8 1 -0.001354802 0.000343848 0.002398245 9 1 -0.000229006 -0.000303234 0.001402510 10 1 0.000457076 -0.000329971 -0.000725766 11 1 -0.000052350 0.000124744 -0.000023372 12 1 -0.000381473 -0.000004930 -0.000103799 13 6 0.000372935 -0.001543651 0.002234379 14 6 -0.000146206 0.000182763 -0.000509877 15 6 0.005801668 0.003475440 0.002123547 16 1 -0.000644472 -0.000200176 -0.000432676 17 1 0.000428988 -0.000333639 -0.000054951 18 1 0.000437561 0.000433084 -0.000300781 19 1 -0.002304615 -0.000939308 -0.000052834 20 8 -0.000644463 -0.001451403 0.000054273 21 8 -0.000924021 0.000677108 0.000042593 22 1 -0.001081559 -0.000214530 -0.000232214 23 1 0.002146841 0.001003256 -0.001090403 ------------------------------------------------------------------- Cartesian Forces: Max 0.023184156 RMS 0.004930888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028953338 RMS 0.002853588 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12458 -0.00226 0.00253 0.00447 0.00843 Eigenvalues --- 0.01429 0.01588 0.01889 0.02327 0.02499 Eigenvalues --- 0.02771 0.03283 0.03442 0.03556 0.03909 Eigenvalues --- 0.04545 0.04745 0.04940 0.05857 0.06691 Eigenvalues --- 0.07447 0.08364 0.08519 0.08709 0.09400 Eigenvalues --- 0.09576 0.10280 0.10643 0.10977 0.11210 Eigenvalues --- 0.11520 0.12287 0.12736 0.14410 0.16490 Eigenvalues --- 0.18200 0.20245 0.20638 0.25269 0.26870 Eigenvalues --- 0.28050 0.30174 0.31349 0.31793 0.32160 Eigenvalues --- 0.32424 0.32791 0.33179 0.33514 0.33586 Eigenvalues --- 0.34122 0.34425 0.34584 0.35135 0.35683 Eigenvalues --- 0.35934 0.37611 0.40170 0.46740 0.50665 Eigenvalues --- 0.58270 0.60253 0.63519 Eigenvectors required to have negative eigenvalues: R6 D17 D38 D3 D44 1 -0.51248 -0.24787 0.20710 0.19915 -0.19347 D18 D19 D51 A9 R16 1 -0.16943 -0.16256 -0.16036 0.16014 0.16000 RFO step: Lambda0=1.382417441D-04 Lambda=-3.69040199D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07003477 RMS(Int)= 0.01044788 Iteration 2 RMS(Cart)= 0.01476083 RMS(Int)= 0.00181710 Iteration 3 RMS(Cart)= 0.00025329 RMS(Int)= 0.00180347 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00180347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69482 -0.02895 0.00000 -0.10126 -0.10134 2.59348 R2 2.66644 -0.00424 0.00000 -0.00430 -0.00408 2.66236 R3 2.05408 -0.00042 0.00000 -0.00022 -0.00022 2.05386 R4 2.85974 0.00341 0.00000 0.01428 0.01401 2.87374 R5 2.05835 -0.00037 0.00000 0.00000 0.00000 2.05835 R6 4.30957 -0.00342 0.00000 -0.03110 -0.03110 4.27847 R7 2.93407 -0.00371 0.00000 -0.01776 -0.01795 2.91611 R8 2.07620 -0.00007 0.00000 -0.00133 -0.00133 2.07487 R9 2.07894 -0.00002 0.00000 -0.00014 -0.00014 2.07880 R10 2.86274 -0.00085 0.00000 0.00454 0.00461 2.86735 R11 2.07745 -0.00002 0.00000 0.00133 0.00133 2.07879 R12 2.07270 0.00002 0.00000 -0.00203 -0.00203 2.07067 R13 2.62115 -0.00041 0.00000 -0.00439 -0.00410 2.61705 R14 2.05673 0.00013 0.00000 -0.00030 -0.00030 2.05643 R15 2.05440 0.00009 0.00000 -0.00030 -0.00030 2.05410 R16 2.61967 0.00237 0.00000 0.00542 0.00691 2.62658 R17 2.04317 0.00026 0.00000 0.00234 0.00234 2.04550 R18 2.62608 0.00010 0.00000 -0.00027 -0.00017 2.62591 R19 2.08718 -0.00032 0.00000 0.00553 0.00553 2.09271 R20 2.06887 -0.00035 0.00000 -0.00161 -0.00161 2.06726 R21 2.68345 0.00053 0.00000 -0.00245 -0.00389 2.67956 R22 2.68567 0.00031 0.00000 -0.00848 -0.00942 2.67625 R23 2.04521 -0.00126 0.00000 -0.00080 -0.00080 2.04441 R24 2.62788 0.00021 0.00000 0.01028 0.01112 2.63900 A1 2.06301 0.00235 0.00000 0.01730 0.01662 2.07963 A2 2.09646 -0.00201 0.00000 -0.01471 -0.01482 2.08164 A3 2.10322 -0.00073 0.00000 -0.01094 -0.01098 2.09224 A4 2.12068 0.00246 0.00000 0.01526 0.01518 2.13586 A5 2.08776 -0.00224 0.00000 -0.03747 -0.03741 2.05034 A6 1.69146 -0.00288 0.00000 -0.03751 -0.03783 1.65363 A7 2.01017 -0.00009 0.00000 0.02642 0.02637 2.03654 A8 1.59339 0.00090 0.00000 0.02030 0.02041 1.61380 A9 1.76370 0.00204 0.00000 0.01145 0.01043 1.77413 A10 1.95237 -0.00052 0.00000 -0.01244 -0.01337 1.93900 A11 1.92459 -0.00135 0.00000 -0.00267 -0.00219 1.92240 A12 1.90154 0.00246 0.00000 0.02283 0.02289 1.92443 A13 1.90135 0.00176 0.00000 0.01306 0.01325 1.91460 A14 1.94780 -0.00217 0.00000 -0.01522 -0.01472 1.93307 A15 1.83258 -0.00020 0.00000 -0.00512 -0.00526 1.82732 A16 1.95995 -0.00316 0.00000 -0.00395 -0.00456 1.95539 A17 1.89855 -0.00032 0.00000 -0.01445 -0.01445 1.88409 A18 1.93689 0.00156 0.00000 0.00755 0.00766 1.94454 A19 1.86470 0.00181 0.00000 -0.01128 -0.01146 1.85324 A20 1.94951 0.00049 0.00000 0.01575 0.01604 1.96554 A21 1.84863 -0.00021 0.00000 0.00513 0.00516 1.85379 A22 2.05772 -0.00251 0.00000 -0.00957 -0.01005 2.04768 A23 2.03871 0.00083 0.00000 0.01073 0.01075 2.04947 A24 2.07775 0.00171 0.00000 0.01109 0.01117 2.08892 A25 2.05850 0.00050 0.00000 -0.00393 -0.00395 2.05455 A26 2.09342 -0.00037 0.00000 0.00145 0.00143 2.09485 A27 2.11107 -0.00028 0.00000 0.00171 0.00175 2.11282 A28 1.87104 -0.00294 0.00000 -0.00488 -0.00333 1.86771 A29 1.52110 0.00156 0.00000 0.01248 0.01185 1.53295 A30 1.83983 0.00099 0.00000 -0.01278 -0.01192 1.82791 A31 2.21507 0.00011 0.00000 -0.00150 -0.00078 2.21429 A32 1.89369 0.00063 0.00000 -0.00228 -0.00515 1.88854 A33 2.03203 -0.00051 0.00000 0.00618 0.00753 2.03956 A34 1.92391 0.00035 0.00000 0.00142 0.00126 1.92517 A35 1.92321 -0.00064 0.00000 0.00150 0.00378 1.92699 A36 1.91443 0.00011 0.00000 0.01101 0.01291 1.92734 A37 1.90958 -0.00006 0.00000 0.00140 0.00402 1.91359 A38 1.91940 -0.00104 0.00000 -0.00244 0.00052 1.91993 A39 1.87266 0.00129 0.00000 -0.01326 -0.02317 1.84948 A40 2.22648 -0.00011 0.00000 -0.00925 -0.00792 2.21855 A41 1.90850 -0.00055 0.00000 -0.01332 -0.01826 1.89023 A42 2.03272 -0.00014 0.00000 0.00458 0.00648 2.03920 A43 1.86302 -0.00113 0.00000 -0.02330 -0.03425 1.82877 A44 1.85510 -0.00033 0.00000 -0.01676 -0.02677 1.82833 D1 0.55289 0.00169 0.00000 -0.00834 -0.00849 0.54441 D2 -2.98524 0.00204 0.00000 0.00962 0.00913 -2.97611 D3 -1.11909 0.00198 0.00000 -0.01168 -0.01120 -1.13029 D4 -2.80366 -0.00037 0.00000 -0.05287 -0.05303 -2.85669 D5 -0.05860 -0.00002 0.00000 -0.03491 -0.03541 -0.09402 D6 1.80755 -0.00008 0.00000 -0.05621 -0.05575 1.75180 D7 -0.07569 -0.00064 0.00000 -0.03960 -0.03987 -0.11556 D8 2.85343 -0.00150 0.00000 -0.04343 -0.04361 2.80982 D9 -3.00146 0.00160 0.00000 0.00557 0.00541 -2.99605 D10 -0.07234 0.00073 0.00000 0.00175 0.00167 -0.07067 D11 -0.29193 -0.00100 0.00000 0.06280 0.06304 -0.22889 D12 1.82689 -0.00005 0.00000 0.06914 0.06933 1.89622 D13 -2.45369 0.00036 0.00000 0.07443 0.07482 -2.37887 D14 -3.05344 -0.00085 0.00000 0.05914 0.05908 -2.99436 D15 -0.93462 0.00010 0.00000 0.06547 0.06537 -0.86925 D16 1.06798 0.00051 0.00000 0.07077 0.07086 1.13884 D17 1.43456 -0.00355 0.00000 0.03306 0.03302 1.46758 D18 -2.72980 -0.00260 0.00000 0.03940 0.03930 -2.69050 D19 -0.72720 -0.00219 0.00000 0.04469 0.04480 -0.68240 D20 1.09612 0.00162 0.00000 0.05753 0.05640 1.15253 D21 -2.95499 0.00176 0.00000 0.05949 0.05918 -2.89581 D22 -0.91909 0.00175 0.00000 0.06840 0.06928 -0.84981 D23 -1.03244 -0.00072 0.00000 0.04273 0.04209 -0.99035 D24 1.19963 -0.00058 0.00000 0.04469 0.04487 1.24449 D25 -3.04765 -0.00059 0.00000 0.05360 0.05496 -2.99269 D26 -3.05654 -0.00108 0.00000 0.00962 0.00856 -3.04798 D27 -0.82447 -0.00094 0.00000 0.01157 0.01134 -0.81313 D28 1.21143 -0.00095 0.00000 0.02048 0.02143 1.23287 D29 -0.35712 -0.00088 0.00000 -0.06670 -0.06643 -0.42355 D30 1.70312 -0.00076 0.00000 -0.09238 -0.09227 1.61085 D31 -2.55300 -0.00031 0.00000 -0.09046 -0.09033 -2.64333 D32 -2.48930 -0.00005 0.00000 -0.06416 -0.06390 -2.55320 D33 -0.42906 0.00007 0.00000 -0.08984 -0.08974 -0.51880 D34 1.59800 0.00051 0.00000 -0.08792 -0.08780 1.51020 D35 1.77843 0.00037 0.00000 -0.05713 -0.05698 1.72146 D36 -2.44451 0.00049 0.00000 -0.08281 -0.08281 -2.52733 D37 -0.41745 0.00093 0.00000 -0.08089 -0.08088 -0.49833 D38 0.84055 -0.00152 0.00000 0.01463 0.01464 0.85519 D39 -2.78945 -0.00096 0.00000 0.04330 0.04321 -2.74624 D40 -1.23962 -0.00046 0.00000 0.04180 0.04189 -1.19773 D41 1.41357 0.00009 0.00000 0.07047 0.07046 1.48403 D42 3.02955 -0.00152 0.00000 0.03400 0.03410 3.06365 D43 -0.60045 -0.00096 0.00000 0.06267 0.06267 -0.53778 D44 -0.62751 -0.00081 0.00000 0.03762 0.03751 -0.59000 D45 2.72880 0.00007 0.00000 0.04153 0.04134 2.77014 D46 3.01363 -0.00109 0.00000 0.00858 0.00858 3.02220 D47 0.08675 -0.00021 0.00000 0.01249 0.01241 0.09916 D48 1.65742 0.00083 0.00000 0.05269 0.05315 1.71057 D49 -2.00775 -0.00090 0.00000 0.01624 0.01548 -1.99227 D50 -0.08170 0.00110 0.00000 0.04077 0.04049 -0.04121 D51 2.53632 -0.00062 0.00000 0.00432 0.00281 2.53913 D52 -2.64672 0.00082 0.00000 0.03435 0.03531 -2.61141 D53 -0.02870 -0.00091 0.00000 -0.00210 -0.00237 -0.03106 D54 2.16504 -0.00185 0.00000 0.14370 0.14282 2.30786 D55 0.16546 0.00075 0.00000 0.15665 0.15470 0.32016 D56 -2.46778 0.00032 0.00000 0.15348 0.15267 -2.31511 D57 1.84545 0.00003 0.00000 -0.24473 -0.24574 1.59971 D58 -2.31978 0.00002 0.00000 -0.24112 -0.23913 -2.55891 D59 -0.23799 -0.00052 0.00000 -0.25093 -0.24957 -0.48757 D60 -1.86954 0.00003 0.00000 0.24860 0.25018 -1.61935 D61 2.29500 0.00019 0.00000 0.24131 0.23984 2.53484 D62 0.21953 0.00008 0.00000 0.24878 0.24816 0.46769 D63 -0.11957 0.00061 0.00000 -0.15341 -0.15172 -0.27129 D64 2.56342 -0.00087 0.00000 -0.18922 -0.18883 2.37458 Item Value Threshold Converged? Maximum Force 0.028953 0.000450 NO RMS Force 0.002854 0.000300 NO Maximum Displacement 0.370191 0.001800 NO RMS Displacement 0.077120 0.001200 NO Predicted change in Energy=-2.756289D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.883399 -0.714177 1.491005 2 6 0 1.188815 -1.354457 0.316158 3 6 0 2.044819 -0.710699 -0.763388 4 6 0 2.220148 0.800615 -0.505560 5 6 0 1.092834 1.369080 0.336052 6 6 0 0.760336 0.689291 1.495892 7 1 0 0.505934 -1.293672 2.329430 8 1 0 1.122509 -2.441606 0.304352 9 1 0 3.028998 -1.195687 -0.804889 10 1 0 3.140609 0.940028 0.080459 11 1 0 0.904866 2.438614 0.265524 12 1 0 0.230682 1.186042 2.304744 13 6 0 -0.735413 -0.767748 -0.722651 14 6 0 -2.564940 0.068996 0.225820 15 6 0 -0.708444 0.613094 -0.879015 16 1 0 -0.507404 -1.511188 -1.475624 17 1 0 -3.384681 -0.019088 -0.513526 18 1 0 -2.973757 0.194004 1.232775 19 1 0 -0.422132 1.164282 -1.764807 20 8 0 -1.737972 -1.082184 0.186696 21 8 0 -1.725063 1.163125 -0.095335 22 1 0 2.366713 1.351725 -1.441222 23 1 0 1.604050 -0.888388 -1.755491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372408 0.000000 3 C 2.535981 1.520719 0.000000 4 C 2.840381 2.526500 1.543142 0.000000 5 C 2.391179 2.725300 2.537819 1.517334 0.000000 6 C 1.408861 2.398389 2.951985 2.479770 1.384881 7 H 1.086853 2.126802 3.503362 3.919405 3.377610 8 H 2.109344 1.089233 2.233106 3.517494 3.810933 9 H 3.179084 2.160608 1.097972 2.174639 3.410059 10 H 3.133852 3.021541 2.153540 1.100047 2.107794 11 H 3.382655 3.804021 3.503759 2.237762 1.088214 12 H 2.167727 3.365505 4.037593 3.464728 2.156978 13 C 2.742935 2.264068 2.781115 3.352944 3.004891 14 C 3.755674 4.015601 4.778738 4.895636 3.883513 15 C 3.148429 2.983167 3.057164 2.958257 2.300544 16 H 3.372009 2.472287 2.768014 3.704726 3.760169 17 H 4.766319 4.836160 5.479072 5.664458 4.764130 18 H 3.971035 4.534856 5.476245 5.510575 4.326901 19 H 3.979111 3.642747 3.256415 2.949508 2.598205 20 O 2.950972 2.942274 3.917929 4.437439 3.747594 21 O 3.583965 3.872754 4.262572 3.983013 2.858156 22 H 3.881511 3.435003 2.194691 1.095749 2.186726 23 H 3.330079 2.163647 1.100053 2.189665 3.119624 6 7 8 9 10 6 C 0.000000 7 H 2.166021 0.000000 8 H 3.369488 2.408081 0.000000 9 H 3.740797 4.024849 2.533265 0.000000 10 H 2.780651 4.121747 3.944401 2.314643 0.000000 11 H 2.143555 4.283552 4.885225 4.343485 2.697880 12 H 1.086985 2.495066 4.237540 4.813836 3.670918 13 C 3.046664 3.336575 2.703407 3.789549 4.311036 14 C 3.613213 3.963874 4.461677 5.826999 5.773484 15 C 2.793439 3.924868 3.752857 4.152788 3.980286 16 H 3.908859 3.943678 2.586620 3.613248 4.662387 17 H 4.660551 4.984360 5.181918 6.527216 6.622094 18 H 3.775975 3.940060 4.958608 6.489713 6.266566 19 H 3.500858 4.864732 4.435061 4.289661 4.018509 20 O 3.330715 3.109847 3.169262 4.870331 5.282157 21 O 2.988935 4.110070 4.611127 5.354302 4.873955 22 H 3.412610 4.967740 4.357113 2.707923 1.756110 23 H 3.711121 4.249316 2.624370 1.740273 3.012446 11 12 13 14 15 11 H 0.000000 12 H 2.486339 0.000000 13 C 3.734670 3.730383 0.000000 14 C 4.201931 3.658581 2.224164 0.000000 15 C 2.691702 3.368463 1.389928 2.227842 0.000000 16 H 4.541700 4.702234 1.082432 3.102475 2.215612 17 H 5.004741 4.739814 2.760950 1.107415 2.774074 18 H 4.584492 3.521603 3.123914 1.093945 3.125210 19 H 2.739906 4.121636 2.217425 3.123119 1.081855 20 O 4.403048 3.675129 1.389571 1.417964 2.251586 21 O 2.945101 3.096101 2.258584 1.416210 1.396497 22 H 2.496258 4.315361 3.825139 5.361494 3.212202 23 H 3.955035 4.761817 2.560156 4.714091 2.893145 16 17 18 19 20 16 H 0.000000 17 H 3.380935 0.000000 18 H 4.040545 1.806608 0.000000 19 H 2.692405 3.426772 4.054347 0.000000 20 O 2.112262 2.081378 2.061577 3.253677 0.000000 21 O 3.246512 2.080107 2.064535 2.117727 2.262989 22 H 4.056846 5.984837 6.083682 2.813804 5.042070 23 H 2.219108 5.213981 5.572936 2.884260 3.870240 21 22 23 21 O 0.000000 22 H 4.311567 0.000000 23 H 4.248272 2.387159 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 -0.837016 0.776766 1.400558 2 6 0 -1.156929 1.364815 0.202494 3 6 0 -2.019744 0.671413 -0.840257 4 6 0 -2.184673 -0.828347 -0.516523 5 6 0 -1.046449 -1.354891 0.337585 6 6 0 -0.706538 -0.624601 1.464098 7 1 0 -0.454663 1.393351 2.209804 8 1 0 -1.096453 2.450777 0.143694 9 1 0 -3.006808 1.149411 -0.892849 10 1 0 -3.098785 -0.947073 0.083815 11 1 0 -0.853540 -2.425538 0.310911 12 1 0 -0.166628 -1.083792 2.288219 13 6 0 0.760410 0.743623 -0.828976 14 6 0 2.603229 -0.042987 0.136514 15 6 0 0.739217 -0.642750 -0.926042 16 1 0 0.521361 1.453124 -1.610720 17 1 0 3.415443 0.017423 -0.613837 18 1 0 3.022235 -0.122907 1.143868 19 1 0 0.447413 -1.232635 -1.784701 20 8 0 1.769888 1.101451 0.056361 21 8 0 1.766105 -1.153887 -0.129522 22 1 0 -2.337211 -1.419606 -1.426364 23 1 0 -1.589351 0.808717 -1.843266 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0069877 1.0089648 0.9340302 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.5637606143 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.14D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoTSDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999717 0.022717 -0.006945 -0.000868 Ang= 2.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.487334584 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0092 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 -0.001544876 0.006652616 0.013177434 2 6 0.002125341 -0.006359680 -0.011087011 3 6 -0.001404055 -0.001452782 -0.000964629 4 6 0.001404834 0.000066932 0.002280931 5 6 -0.002053287 -0.000434756 -0.000732607 6 6 0.001849525 0.001269806 0.001400692 7 1 -0.000612049 0.000460807 0.000247658 8 1 0.000396250 -0.000178810 -0.002475743 9 1 0.000395887 0.000289174 0.002007513 10 1 0.000785253 0.001027330 -0.001494434 11 1 0.000083451 -0.000132780 0.000309126 12 1 0.000415354 -0.000038699 -0.000163389 13 6 0.000808536 0.000368936 -0.005053976 14 6 0.000564120 0.000764731 0.002690295 15 6 0.002723089 -0.001954826 0.001935924 16 1 0.000373106 0.000067719 -0.000029029 17 1 0.001810065 -0.000251277 -0.000033861 18 1 0.001543209 0.000237105 -0.000299330 19 1 0.000489641 0.000287554 0.000469984 20 8 -0.003513678 -0.003279308 -0.000109068 21 8 -0.004723085 0.003676699 -0.001773215 22 1 -0.001907662 -0.000020642 -0.000378364 23 1 -0.000008971 -0.001065850 0.000075098 ------------------------------------------------------------------- Cartesian Forces: Max 0.013177434 RMS 0.002825315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015180876 RMS 0.001707420 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12435 0.00153 0.00229 0.00453 0.00906 Eigenvalues --- 0.01425 0.01587 0.01890 0.02323 0.02500 Eigenvalues --- 0.02773 0.03276 0.03446 0.03555 0.04019 Eigenvalues --- 0.04568 0.04760 0.04937 0.05859 0.06693 Eigenvalues --- 0.07440 0.08362 0.08519 0.08726 0.09421 Eigenvalues --- 0.09540 0.10167 0.10582 0.10972 0.11172 Eigenvalues --- 0.11532 0.12282 0.12737 0.14371 0.16469 Eigenvalues --- 0.18226 0.20125 0.20477 0.25162 0.26654 Eigenvalues --- 0.27974 0.30125 0.30917 0.31412 0.32153 Eigenvalues --- 0.32423 0.32784 0.33178 0.33289 0.33585 Eigenvalues --- 0.34092 0.34413 0.34583 0.35000 0.35686 Eigenvalues --- 0.35919 0.37791 0.40827 0.45468 0.50177 Eigenvalues --- 0.58032 0.60170 0.63363 Eigenvectors required to have negative eigenvalues: R6 D17 D38 D3 D44 1 -0.51425 -0.24642 0.20817 0.20027 -0.19115 D18 D19 D51 R16 A9 1 -0.16819 -0.16117 -0.16079 0.16066 0.15978 RFO step: Lambda0=4.004179616D-05 Lambda=-3.36225172D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05748855 RMS(Int)= 0.00209730 Iteration 2 RMS(Cart)= 0.00294674 RMS(Int)= 0.00051078 Iteration 3 RMS(Cart)= 0.00000521 RMS(Int)= 0.00051077 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59348 0.01518 0.00000 0.03047 0.03045 2.62393 R2 2.66236 0.00039 0.00000 0.00303 0.00328 2.66564 R3 2.05386 0.00016 0.00000 0.00031 0.00031 2.05417 R4 2.87374 -0.00285 0.00000 -0.00576 -0.00602 2.86773 R5 2.05835 0.00018 0.00000 -0.00015 -0.00015 2.05820 R6 4.27847 0.00093 0.00000 0.06007 0.06007 4.33854 R7 2.91611 0.00147 0.00000 0.01048 0.01024 2.92636 R8 2.07487 0.00015 0.00000 0.00080 0.00080 2.07567 R9 2.07880 0.00011 0.00000 -0.00056 -0.00056 2.07824 R10 2.86735 0.00095 0.00000 -0.00146 -0.00140 2.86594 R11 2.07879 -0.00001 0.00000 -0.00106 -0.00106 2.07773 R12 2.07067 0.00006 0.00000 0.00162 0.00162 2.07228 R13 2.61705 0.00045 0.00000 -0.00055 -0.00029 2.61676 R14 2.05643 -0.00017 0.00000 0.00018 0.00018 2.05660 R15 2.05410 -0.00034 0.00000 -0.00021 -0.00021 2.05389 R16 2.62658 0.00045 0.00000 -0.00613 -0.00577 2.62082 R17 2.04550 0.00005 0.00000 -0.00124 -0.00124 2.04426 R18 2.62591 0.00231 0.00000 0.00190 0.00197 2.62788 R19 2.09271 -0.00130 0.00000 -0.00441 -0.00441 2.08830 R20 2.06726 -0.00082 0.00000 0.00045 0.00045 2.06770 R21 2.67956 0.00072 0.00000 0.00483 0.00451 2.68408 R22 2.67625 0.00004 0.00000 0.00469 0.00442 2.68067 R23 2.04441 -0.00011 0.00000 -0.00031 -0.00031 2.04410 R24 2.63900 0.00237 0.00000 -0.00183 -0.00167 2.63732 A1 2.07963 -0.00137 0.00000 -0.00514 -0.00567 2.07396 A2 2.08164 0.00153 0.00000 0.00737 0.00760 2.08924 A3 2.09224 -0.00016 0.00000 -0.00178 -0.00147 2.09077 A4 2.13586 -0.00101 0.00000 -0.00840 -0.00889 2.12697 A5 2.05034 0.00119 0.00000 0.02075 0.02094 2.07128 A6 1.65363 0.00348 0.00000 0.02142 0.02141 1.67504 A7 2.03654 -0.00019 0.00000 -0.01557 -0.01533 2.02121 A8 1.61380 -0.00399 0.00000 -0.00808 -0.00810 1.60570 A9 1.77413 0.00040 0.00000 -0.00618 -0.00651 1.76762 A10 1.93900 0.00035 0.00000 0.01573 0.01423 1.95323 A11 1.92240 0.00044 0.00000 -0.00884 -0.00830 1.91409 A12 1.92443 -0.00155 0.00000 -0.01033 -0.00998 1.91445 A13 1.91460 -0.00036 0.00000 -0.00654 -0.00602 1.90859 A14 1.93307 0.00065 0.00000 0.00215 0.00263 1.93571 A15 1.82732 0.00047 0.00000 0.00696 0.00667 1.83399 A16 1.95539 0.00130 0.00000 0.00740 0.00607 1.96146 A17 1.88409 0.00073 0.00000 0.00882 0.00902 1.89312 A18 1.94454 -0.00104 0.00000 -0.00588 -0.00552 1.93903 A19 1.85324 -0.00061 0.00000 0.01039 0.01056 1.86380 A20 1.96554 -0.00044 0.00000 -0.01602 -0.01552 1.95002 A21 1.85379 0.00006 0.00000 -0.00325 -0.00335 1.85044 A22 2.04768 0.00099 0.00000 0.01513 0.01453 2.06221 A23 2.04947 -0.00040 0.00000 -0.00816 -0.00783 2.04164 A24 2.08892 -0.00071 0.00000 -0.00506 -0.00481 2.08411 A25 2.05455 -0.00021 0.00000 0.00435 0.00404 2.05860 A26 2.09485 0.00018 0.00000 -0.00104 -0.00088 2.09397 A27 2.11282 -0.00017 0.00000 -0.00532 -0.00518 2.10764 A28 1.86771 -0.00172 0.00000 -0.00765 -0.00729 1.86042 A29 1.53295 0.00033 0.00000 0.00121 0.00106 1.53401 A30 1.82791 0.00100 0.00000 -0.00844 -0.00819 1.81973 A31 2.21429 0.00020 0.00000 0.00615 0.00633 2.22061 A32 1.88854 0.00006 0.00000 0.00658 0.00585 1.89439 A33 2.03956 0.00002 0.00000 -0.00514 -0.00489 2.03467 A34 1.92517 0.00133 0.00000 0.00376 0.00370 1.92887 A35 1.92699 -0.00175 0.00000 -0.00868 -0.00808 1.91892 A36 1.92734 -0.00104 0.00000 -0.00939 -0.00885 1.91849 A37 1.91359 -0.00016 0.00000 -0.00198 -0.00137 1.91222 A38 1.91993 -0.00094 0.00000 -0.00233 -0.00167 1.91826 A39 1.84948 0.00257 0.00000 0.01903 0.01659 1.86608 A40 2.21855 -0.00056 0.00000 0.00215 0.00255 2.22110 A41 1.89023 0.00106 0.00000 0.01111 0.00988 1.90012 A42 2.03920 -0.00078 0.00000 -0.00761 -0.00705 2.03215 A43 1.82877 -0.00135 0.00000 0.01841 0.01575 1.84452 A44 1.82833 -0.00165 0.00000 0.01662 0.01405 1.84237 D1 0.54441 -0.00058 0.00000 0.00894 0.00865 0.55305 D2 -2.97611 -0.00061 0.00000 -0.00379 -0.00416 -2.98027 D3 -1.13029 0.00208 0.00000 0.00600 0.00600 -1.12429 D4 -2.85669 -0.00062 0.00000 0.01057 0.01040 -2.84629 D5 -0.09402 -0.00065 0.00000 -0.00216 -0.00241 -0.09642 D6 1.75180 0.00205 0.00000 0.00763 0.00775 1.75955 D7 -0.11556 0.00164 0.00000 0.03645 0.03637 -0.07919 D8 2.80982 0.00060 0.00000 0.02560 0.02568 2.83550 D9 -2.99605 0.00142 0.00000 0.03343 0.03324 -2.96281 D10 -0.07067 0.00038 0.00000 0.02258 0.02255 -0.04812 D11 -0.22889 -0.00076 0.00000 -0.07800 -0.07798 -0.30687 D12 1.89622 -0.00068 0.00000 -0.08174 -0.08179 1.81443 D13 -2.37887 -0.00075 0.00000 -0.08439 -0.08414 -2.46301 D14 -2.99436 -0.00101 0.00000 -0.07273 -0.07287 -3.06723 D15 -0.86925 -0.00093 0.00000 -0.07647 -0.07668 -0.94593 D16 1.13884 -0.00099 0.00000 -0.07912 -0.07903 1.05982 D17 1.46758 0.00069 0.00000 -0.05875 -0.05885 1.40873 D18 -2.69050 0.00077 0.00000 -0.06249 -0.06265 -2.75316 D19 -0.68240 0.00070 0.00000 -0.06514 -0.06501 -0.74741 D20 1.15253 -0.00149 0.00000 -0.05048 -0.05096 1.10157 D21 -2.89581 -0.00149 0.00000 -0.04497 -0.04525 -2.94106 D22 -0.84981 -0.00128 0.00000 -0.05076 -0.05077 -0.90058 D23 -0.99035 -0.00033 0.00000 -0.04322 -0.04315 -1.03350 D24 1.24449 -0.00032 0.00000 -0.03772 -0.03744 1.20706 D25 -2.99269 -0.00012 0.00000 -0.04351 -0.04296 -3.03565 D26 -3.04798 0.00083 0.00000 -0.02409 -0.02436 -3.07234 D27 -0.81313 0.00083 0.00000 -0.01858 -0.01865 -0.83178 D28 1.23287 0.00104 0.00000 -0.02437 -0.02417 1.20870 D29 -0.42355 0.00135 0.00000 0.09694 0.09707 -0.32648 D30 1.61085 0.00180 0.00000 0.11919 0.11920 1.73006 D31 -2.64333 0.00173 0.00000 0.11727 0.11744 -2.52589 D32 -2.55320 0.00081 0.00000 0.10208 0.10225 -2.45095 D33 -0.51880 0.00125 0.00000 0.12434 0.12438 -0.39442 D34 1.51020 0.00119 0.00000 0.12241 0.12262 1.63282 D35 1.72146 0.00007 0.00000 0.09624 0.09619 1.81764 D36 -2.52733 0.00051 0.00000 0.11850 0.11832 -2.40901 D37 -0.49833 0.00045 0.00000 0.11657 0.11656 -0.38177 D38 0.85519 0.00097 0.00000 -0.05798 -0.05796 0.79723 D39 -2.74624 0.00052 0.00000 -0.05509 -0.05505 -2.80129 D40 -1.19773 -0.00025 0.00000 -0.07894 -0.07886 -1.27659 D41 1.48403 -0.00070 0.00000 -0.07606 -0.07595 1.40808 D42 3.06365 0.00027 0.00000 -0.07290 -0.07298 2.99067 D43 -0.53778 -0.00017 0.00000 -0.07001 -0.07007 -0.60785 D44 -0.59000 -0.00095 0.00000 -0.01491 -0.01465 -0.60465 D45 2.77014 0.00005 0.00000 -0.00451 -0.00444 2.76570 D46 3.02220 -0.00059 0.00000 -0.01718 -0.01698 3.00522 D47 0.09916 0.00042 0.00000 -0.00679 -0.00677 0.09239 D48 1.71057 -0.00059 0.00000 -0.00221 -0.00209 1.70848 D49 -1.99227 -0.00128 0.00000 0.00650 0.00636 -1.98591 D50 -0.04121 0.00029 0.00000 -0.00031 -0.00032 -0.04154 D51 2.53913 -0.00040 0.00000 0.00841 0.00813 2.54726 D52 -2.61141 -0.00023 0.00000 -0.01255 -0.01232 -2.62373 D53 -0.03106 -0.00092 0.00000 -0.00383 -0.00387 -0.03493 D54 2.30786 -0.00181 0.00000 -0.08091 -0.08109 2.22677 D55 0.32016 -0.00036 0.00000 -0.07103 -0.07141 0.24875 D56 -2.31511 -0.00089 0.00000 -0.08559 -0.08567 -2.40077 D57 1.59971 -0.00002 0.00000 0.11507 0.11476 1.71446 D58 -2.55891 0.00039 0.00000 0.11282 0.11326 -2.44565 D59 -0.48757 0.00064 0.00000 0.11975 0.12000 -0.36757 D60 -1.61935 -0.00018 0.00000 -0.11782 -0.11741 -1.73676 D61 2.53484 -0.00054 0.00000 -0.11477 -0.11513 2.41971 D62 0.46769 -0.00131 0.00000 -0.12203 -0.12215 0.34554 D63 -0.27129 0.00173 0.00000 0.07725 0.07764 -0.19365 D64 2.37458 0.00112 0.00000 0.08770 0.08781 2.46239 Item Value Threshold Converged? Maximum Force 0.015181 0.000450 NO RMS Force 0.001707 0.000300 NO Maximum Displacement 0.223604 0.001800 NO RMS Displacement 0.057535 0.001200 NO Predicted change in Energy=-2.224384D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.867598 -0.717956 1.516940 2 6 0 1.174900 -1.369084 0.329676 3 6 0 2.061200 -0.734339 -0.726016 4 6 0 2.189578 0.796223 -0.528675 5 6 0 1.086445 1.360287 0.345954 6 6 0 0.772824 0.689451 1.516036 7 1 0 0.472735 -1.285327 2.355858 8 1 0 1.098486 -2.454975 0.294201 9 1 0 3.059822 -1.190596 -0.693413 10 1 0 3.139308 1.002660 -0.014606 11 1 0 0.900219 2.430327 0.277050 12 1 0 0.266374 1.200134 2.330899 13 6 0 -0.734052 -0.748045 -0.784401 14 6 0 -2.560684 0.060815 0.229611 15 6 0 -0.702487 0.634905 -0.883788 16 1 0 -0.472428 -1.465459 -1.550629 17 1 0 -3.435933 0.011041 -0.443190 18 1 0 -2.882526 0.151200 1.271474 19 1 0 -0.377574 1.223327 -1.731284 20 8 0 -1.765319 -1.106031 0.077078 21 8 0 -1.743629 1.166099 -0.121172 22 1 0 2.248387 1.315009 -1.493011 23 1 0 1.671663 -0.969663 -1.727191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388524 0.000000 3 C 2.540828 1.517536 0.000000 4 C 2.867910 2.540648 1.548563 0.000000 5 C 2.395453 2.730853 2.546906 1.516591 0.000000 6 C 1.410595 2.409706 2.951930 2.489866 1.384727 7 H 1.087019 2.146035 3.510664 3.949802 3.378702 8 H 2.136735 1.089154 2.219966 3.526741 3.815633 9 H 3.148792 2.152091 1.098398 2.175296 3.388437 10 H 3.235246 3.098806 2.164622 1.099486 2.114746 11 H 3.383796 3.809691 3.516978 2.232025 1.088307 12 H 2.168656 3.381005 4.038356 3.469729 2.153641 13 C 2.803989 2.295855 2.795895 3.316289 3.006156 14 C 3.743905 4.001152 4.786158 4.866294 3.873463 15 C 3.171576 3.002174 3.088315 2.918247 2.288825 16 H 3.429929 2.501704 2.762932 3.639488 3.743255 17 H 4.784760 4.874613 5.554643 5.680687 4.784884 18 H 3.857346 4.434068 5.405051 5.420594 4.251024 19 H 3.983716 3.657639 3.284911 2.866873 2.545001 20 O 3.025898 2.962750 3.927514 4.430205 3.779891 21 O 3.612697 3.892073 4.295839 3.971522 2.874932 22 H 3.885786 3.417443 2.196167 1.096605 2.175765 23 H 3.351756 2.153372 1.099758 2.196140 3.173182 6 7 8 9 10 6 C 0.000000 7 H 2.166819 0.000000 8 H 3.389152 2.451545 0.000000 9 H 3.694130 4.000005 2.533944 0.000000 10 H 2.835702 4.238466 4.026855 2.297274 0.000000 11 H 2.140552 4.279050 4.889354 4.326287 2.671482 12 H 1.086872 2.494138 4.266190 4.760819 3.714046 13 C 3.103075 3.406792 2.726754 3.820681 4.319776 14 C 3.627996 3.941403 4.441048 5.831645 5.782441 15 C 2.817565 3.945091 3.765438 4.186127 3.956022 16 H 3.949522 4.023236 2.617310 3.645155 4.636337 17 H 4.691742 4.979250 5.214014 6.610701 6.663392 18 H 3.702852 3.807529 4.857538 6.400992 6.216227 19 H 3.486191 4.870431 4.450983 4.326649 3.919712 20 O 3.425862 3.199042 3.173038 4.887002 5.339509 21 O 3.039767 4.130065 4.621941 5.380949 4.886834 22 H 3.409248 4.972774 4.327722 2.752424 1.754134 23 H 3.752212 4.267126 2.573074 1.744847 2.996163 11 12 13 14 15 11 H 0.000000 12 H 2.476576 0.000000 13 C 3.728212 3.808063 0.000000 14 C 4.194602 3.702124 2.240326 0.000000 15 C 2.672031 3.404760 1.386876 2.241012 0.000000 16 H 4.516827 4.766286 1.081775 3.139997 2.215657 17 H 5.017361 4.776672 2.827154 1.105079 2.838145 18 H 4.526860 3.483994 3.106639 1.094181 3.103498 19 H 2.668897 4.112972 2.215845 3.156344 1.081692 20 O 4.432935 3.811284 1.390616 1.420353 2.254714 21 O 2.957497 3.170792 2.263419 1.418548 1.395611 22 H 2.488897 4.308580 3.695031 5.259999 3.088907 23 H 4.021448 4.811544 2.593344 4.775325 2.987065 16 17 18 19 20 16 H 0.000000 17 H 3.491252 0.000000 18 H 4.048015 1.807201 0.000000 19 H 2.696517 3.533042 4.054725 0.000000 20 O 2.109546 2.075929 2.062853 3.259128 0.000000 21 O 3.253368 2.074066 2.065568 2.112307 2.280866 22 H 3.890650 5.925703 5.943324 2.638342 4.943323 23 H 2.207740 5.357050 5.566774 3.001433 3.884177 21 22 23 21 O 0.000000 22 H 4.223779 0.000000 23 H 4.336474 2.367948 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 -0.850202 0.750357 1.437983 2 6 0 -1.156456 1.369313 0.233367 3 6 0 -2.031865 0.701280 -0.810810 4 6 0 -2.148770 -0.824942 -0.576232 5 6 0 -1.045760 -1.357989 0.317790 6 6 0 -0.743912 -0.655805 1.472474 7 1 0 -0.464494 1.341587 2.264595 8 1 0 -1.088741 2.454591 0.171365 9 1 0 -3.034346 1.149887 -0.794679 10 1 0 -3.099520 -1.026475 -0.062102 11 1 0 -0.850419 -2.427822 0.276407 12 1 0 -0.237673 -1.141929 2.302352 13 6 0 0.763454 0.736770 -0.855112 14 6 0 2.591185 -0.031524 0.188047 15 6 0 0.743739 -0.648431 -0.920331 16 1 0 0.500078 1.432795 -1.640236 17 1 0 3.469590 0.008851 -0.481262 18 1 0 2.908170 -0.093407 1.233477 19 1 0 0.428197 -1.260336 -1.754634 20 8 0 1.787128 1.124536 0.002525 21 8 0 1.785092 -1.151908 -0.139419 22 1 0 -2.198165 -1.367915 -1.527695 23 1 0 -1.638909 0.914974 -1.815493 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9731203 1.0025989 0.9305261 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.3278553725 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.13D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoTSDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.006490 0.003254 -0.001151 Ang= -0.84 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489422644 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001019506 -0.000424225 -0.001237981 2 6 -0.000486535 0.001654997 0.001378513 3 6 -0.000874989 -0.000774619 -0.000534343 4 6 0.000323678 0.000278240 0.001025534 5 6 -0.000983393 -0.000077597 -0.000555576 6 6 0.000454970 -0.000929443 -0.000088761 7 1 -0.000181215 -0.000095852 -0.000161121 8 1 -0.000594143 0.000075141 -0.000239736 9 1 -0.000040769 0.000098297 0.000997669 10 1 0.000313271 0.000684639 -0.000907597 11 1 0.000415181 0.000085669 0.000380028 12 1 -0.000004449 -0.000105566 0.000044209 13 6 -0.000326031 0.000259120 -0.000699767 14 6 0.000279304 -0.000194200 0.000144541 15 6 0.001998001 -0.000030782 0.001253018 16 1 0.000498956 0.000060950 0.000120049 17 1 0.000162101 -0.000083206 -0.000014680 18 1 0.000786264 0.000105818 -0.000462243 19 1 -0.000427873 -0.000255831 -0.000059789 20 8 -0.001074515 -0.000740386 0.000275352 21 8 -0.001097758 0.001080551 -0.000297389 22 1 -0.001060107 -0.000099456 -0.000095172 23 1 0.000900546 -0.000572261 -0.000264759 ------------------------------------------------------------------- Cartesian Forces: Max 0.001998001 RMS 0.000664216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002011216 RMS 0.000434378 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12393 0.00087 0.00278 0.00458 0.00896 Eigenvalues --- 0.01426 0.01583 0.01887 0.02317 0.02503 Eigenvalues --- 0.02771 0.03266 0.03450 0.03537 0.04027 Eigenvalues --- 0.04567 0.04769 0.04943 0.05860 0.06686 Eigenvalues --- 0.07447 0.08366 0.08513 0.08732 0.09423 Eigenvalues --- 0.09557 0.10149 0.10577 0.10969 0.11193 Eigenvalues --- 0.11542 0.12275 0.12747 0.14414 0.16580 Eigenvalues --- 0.18219 0.20330 0.20578 0.25263 0.26831 Eigenvalues --- 0.28071 0.30245 0.31188 0.31585 0.32153 Eigenvalues --- 0.32422 0.32785 0.33171 0.33390 0.33603 Eigenvalues --- 0.34096 0.34415 0.34589 0.35042 0.35686 Eigenvalues --- 0.35928 0.37736 0.40857 0.46187 0.50490 Eigenvalues --- 0.58169 0.60260 0.63459 Eigenvectors required to have negative eigenvalues: R6 D17 D38 D3 D44 1 -0.51116 -0.25243 0.20196 0.19878 -0.19270 D18 D19 R16 A9 D51 1 -0.17360 -0.16656 0.16048 0.16033 -0.15976 RFO step: Lambda0=1.857287452D-05 Lambda=-1.39036950D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06629682 RMS(Int)= 0.00309279 Iteration 2 RMS(Cart)= 0.00370307 RMS(Int)= 0.00055939 Iteration 3 RMS(Cart)= 0.00000413 RMS(Int)= 0.00055938 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62393 -0.00201 0.00000 -0.01871 -0.01853 2.60540 R2 2.66564 -0.00085 0.00000 0.00212 0.00261 2.66825 R3 2.05417 -0.00001 0.00000 0.00054 0.00054 2.05470 R4 2.86773 -0.00047 0.00000 -0.00688 -0.00712 2.86060 R5 2.05820 -0.00002 0.00000 -0.00014 -0.00014 2.05806 R6 4.33854 -0.00073 0.00000 0.05432 0.05432 4.39286 R7 2.92636 0.00063 0.00000 0.01581 0.01532 2.94168 R8 2.07567 -0.00005 0.00000 0.00071 0.00071 2.07638 R9 2.07824 0.00004 0.00000 -0.00122 -0.00122 2.07702 R10 2.86594 -0.00022 0.00000 -0.00201 -0.00215 2.86379 R11 2.07773 -0.00002 0.00000 -0.00123 -0.00123 2.07650 R12 2.07228 -0.00002 0.00000 0.00162 0.00162 2.07390 R13 2.61676 -0.00008 0.00000 -0.00328 -0.00298 2.61377 R14 2.05660 -0.00001 0.00000 0.00066 0.00066 2.05726 R15 2.05389 -0.00001 0.00000 0.00001 0.00001 2.05390 R16 2.62082 0.00019 0.00000 -0.00558 -0.00554 2.61527 R17 2.04426 0.00000 0.00000 -0.00019 -0.00019 2.04407 R18 2.62788 0.00047 0.00000 0.00064 0.00067 2.62855 R19 2.08830 -0.00012 0.00000 0.00082 0.00082 2.08912 R20 2.06770 -0.00066 0.00000 -0.00176 -0.00176 2.06594 R21 2.68408 -0.00007 0.00000 -0.00204 -0.00206 2.68202 R22 2.68067 0.00010 0.00000 0.00021 0.00017 2.68084 R23 2.04410 -0.00022 0.00000 0.00057 0.00057 2.04467 R24 2.63732 0.00032 0.00000 0.00056 0.00055 2.63788 A1 2.07396 0.00021 0.00000 -0.00047 -0.00136 2.07259 A2 2.08924 -0.00014 0.00000 0.00540 0.00588 2.09512 A3 2.09077 -0.00013 0.00000 -0.00376 -0.00328 2.08749 A4 2.12697 0.00050 0.00000 0.00087 -0.00024 2.12674 A5 2.07128 -0.00042 0.00000 0.00195 0.00234 2.07363 A6 1.67504 0.00056 0.00000 0.00076 0.00094 1.67598 A7 2.02121 0.00001 0.00000 -0.00075 -0.00010 2.02111 A8 1.60570 -0.00133 0.00000 0.01316 0.01310 1.61880 A9 1.76762 0.00055 0.00000 -0.01982 -0.01990 1.74772 A10 1.95323 -0.00035 0.00000 0.01265 0.00950 1.96273 A11 1.91409 -0.00005 0.00000 -0.01613 -0.01525 1.89885 A12 1.91445 0.00010 0.00000 0.00093 0.00188 1.91633 A13 1.90859 0.00033 0.00000 -0.00277 -0.00167 1.90692 A14 1.93571 0.00009 0.00000 0.00511 0.00587 1.94158 A15 1.83399 -0.00009 0.00000 -0.00106 -0.00156 1.83243 A16 1.96146 -0.00026 0.00000 0.00778 0.00448 1.96594 A17 1.89312 0.00036 0.00000 0.01479 0.01545 1.90857 A18 1.93903 0.00008 0.00000 -0.00719 -0.00630 1.93273 A19 1.86380 0.00007 0.00000 0.01187 0.01265 1.87645 A20 1.95002 -0.00011 0.00000 -0.01975 -0.01876 1.93127 A21 1.85044 -0.00012 0.00000 -0.00628 -0.00659 1.84385 A22 2.06221 -0.00022 0.00000 0.02388 0.02252 2.08473 A23 2.04164 -0.00002 0.00000 -0.01366 -0.01281 2.02883 A24 2.08411 0.00017 0.00000 -0.00663 -0.00610 2.07801 A25 2.05860 0.00003 0.00000 0.00571 0.00483 2.06343 A26 2.09397 -0.00016 0.00000 -0.00419 -0.00370 2.09027 A27 2.10764 0.00002 0.00000 -0.00570 -0.00544 2.10220 A28 1.86042 -0.00106 0.00000 -0.00214 -0.00213 1.85829 A29 1.53401 0.00006 0.00000 -0.01077 -0.01071 1.52331 A30 1.81973 0.00063 0.00000 -0.02071 -0.02072 1.79901 A31 2.22061 0.00001 0.00000 0.00749 0.00733 2.22795 A32 1.89439 0.00019 0.00000 0.00363 0.00350 1.89789 A33 2.03467 0.00004 0.00000 0.00672 0.00640 2.04108 A34 1.92887 0.00038 0.00000 0.00103 0.00103 1.92990 A35 1.91892 -0.00034 0.00000 0.00331 0.00331 1.92222 A36 1.91849 -0.00009 0.00000 0.00222 0.00222 1.92071 A37 1.91222 -0.00027 0.00000 -0.00336 -0.00335 1.90887 A38 1.91826 -0.00064 0.00000 -0.00537 -0.00537 1.91289 A39 1.86608 0.00097 0.00000 0.00217 0.00214 1.86821 A40 2.22110 -0.00038 0.00000 -0.00403 -0.00406 2.21704 A41 1.90012 0.00025 0.00000 -0.00090 -0.00084 1.89928 A42 2.03215 -0.00015 0.00000 0.00203 0.00199 2.03415 A43 1.84452 -0.00072 0.00000 -0.00585 -0.00579 1.83873 A44 1.84237 -0.00068 0.00000 -0.00268 -0.00269 1.83968 D1 0.55305 0.00006 0.00000 0.00264 0.00212 0.55517 D2 -2.98027 0.00033 0.00000 0.00857 0.00807 -2.97220 D3 -1.12429 0.00120 0.00000 -0.01366 -0.01404 -1.13833 D4 -2.84629 -0.00024 0.00000 0.00710 0.00703 -2.83926 D5 -0.09642 0.00004 0.00000 0.01304 0.01298 -0.08344 D6 1.75955 0.00090 0.00000 -0.00919 -0.00913 1.75042 D7 -0.07919 0.00050 0.00000 0.04772 0.04801 -0.03118 D8 2.83550 -0.00002 0.00000 0.02670 0.02729 2.86278 D9 -2.96281 0.00080 0.00000 0.04186 0.04174 -2.92106 D10 -0.04812 0.00028 0.00000 0.02085 0.02102 -0.02710 D11 -0.30687 -0.00037 0.00000 -0.10584 -0.10604 -0.41291 D12 1.81443 -0.00022 0.00000 -0.11208 -0.11243 1.70200 D13 -2.46301 -0.00030 0.00000 -0.12187 -0.12173 -2.58474 D14 -3.06723 -0.00054 0.00000 -0.11217 -0.11234 3.10361 D15 -0.94593 -0.00039 0.00000 -0.11841 -0.11873 -1.06466 D16 1.05982 -0.00048 0.00000 -0.12820 -0.12803 0.93179 D17 1.40873 -0.00048 0.00000 -0.09650 -0.09664 1.31208 D18 -2.75316 -0.00034 0.00000 -0.10273 -0.10303 -2.85619 D19 -0.74741 -0.00042 0.00000 -0.11253 -0.11233 -0.85974 D20 1.10157 0.00025 0.00000 -0.03337 -0.03386 1.06771 D21 -2.94106 0.00008 0.00000 -0.02961 -0.03019 -2.97125 D22 -0.90058 0.00020 0.00000 -0.02734 -0.02786 -0.92843 D23 -1.03350 -0.00012 0.00000 -0.03625 -0.03571 -1.06921 D24 1.20706 -0.00028 0.00000 -0.03249 -0.03203 1.17502 D25 -3.03565 -0.00017 0.00000 -0.03022 -0.02970 -3.06535 D26 -3.07234 0.00011 0.00000 -0.03588 -0.03583 -3.10816 D27 -0.83178 -0.00006 0.00000 -0.03212 -0.03215 -0.86394 D28 1.20870 0.00006 0.00000 -0.02985 -0.02982 1.17888 D29 -0.32648 0.00026 0.00000 0.14875 0.14861 -0.17787 D30 1.73006 0.00042 0.00000 0.17753 0.17732 1.90738 D31 -2.52589 0.00054 0.00000 0.17468 0.17492 -2.35097 D32 -2.45095 0.00033 0.00000 0.16270 0.16279 -2.28816 D33 -0.39442 0.00049 0.00000 0.19148 0.19151 -0.20291 D34 1.63282 0.00061 0.00000 0.18863 0.18910 1.82193 D35 1.81764 0.00020 0.00000 0.16270 0.16232 1.97996 D36 -2.40901 0.00036 0.00000 0.19148 0.19103 -2.21798 D37 -0.38177 0.00048 0.00000 0.18863 0.18863 -0.19314 D38 0.79723 -0.00012 0.00000 -0.11367 -0.11369 0.68354 D39 -2.80129 -0.00023 0.00000 -0.10752 -0.10726 -2.90856 D40 -1.27659 -0.00045 0.00000 -0.14375 -0.14366 -1.42024 D41 1.40808 -0.00057 0.00000 -0.13760 -0.13723 1.27084 D42 2.99067 -0.00030 0.00000 -0.13283 -0.13323 2.85744 D43 -0.60785 -0.00042 0.00000 -0.12668 -0.12680 -0.73465 D44 -0.60465 -0.00051 0.00000 0.00315 0.00411 -0.60055 D45 2.76570 0.00003 0.00000 0.02411 0.02473 2.79043 D46 3.00522 -0.00034 0.00000 -0.00155 -0.00100 3.00422 D47 0.09239 0.00021 0.00000 0.01941 0.01962 0.11201 D48 1.70848 -0.00019 0.00000 0.02049 0.02048 1.72896 D49 -1.98591 -0.00074 0.00000 0.01572 0.01572 -1.97019 D50 -0.04154 0.00060 0.00000 0.03329 0.03333 -0.00821 D51 2.54726 0.00005 0.00000 0.02851 0.02856 2.57582 D52 -2.62373 0.00012 0.00000 -0.00268 -0.00272 -2.62645 D53 -0.03493 -0.00044 0.00000 -0.00745 -0.00748 -0.04241 D54 2.22677 -0.00061 0.00000 -0.00041 -0.00037 2.22640 D55 0.24875 0.00021 0.00000 0.01032 0.01035 0.25910 D56 -2.40077 -0.00020 0.00000 -0.02172 -0.02179 -2.42256 D57 1.71446 0.00015 0.00000 -0.00384 -0.00384 1.71062 D58 -2.44565 0.00023 0.00000 -0.00261 -0.00261 -2.44826 D59 -0.36757 -0.00012 0.00000 -0.00960 -0.00962 -0.37719 D60 -1.73676 -0.00024 0.00000 -0.00056 -0.00056 -1.73732 D61 2.41971 -0.00023 0.00000 0.00022 0.00022 2.41992 D62 0.34554 -0.00012 0.00000 0.00591 0.00591 0.35145 D63 -0.19365 0.00047 0.00000 0.00134 0.00136 -0.19229 D64 2.46239 -0.00011 0.00000 -0.00489 -0.00489 2.45750 Item Value Threshold Converged? Maximum Force 0.002011 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.323505 0.001800 NO RMS Displacement 0.066250 0.001200 NO Predicted change in Energy=-1.048673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.857786 -0.735503 1.520871 2 6 0 1.168894 -1.378037 0.341371 3 6 0 2.093210 -0.759542 -0.685563 4 6 0 2.153686 0.791891 -0.573231 5 6 0 1.099982 1.350596 0.361728 6 6 0 0.801909 0.675327 1.531456 7 1 0 0.434639 -1.296065 2.350898 8 1 0 1.057115 -2.460042 0.287830 9 1 0 3.102112 -1.172458 -0.548016 10 1 0 3.135693 1.090576 -0.180941 11 1 0 0.937045 2.426005 0.315735 12 1 0 0.314653 1.189836 2.355570 13 6 0 -0.737933 -0.712287 -0.809524 14 6 0 -2.568487 0.054347 0.217967 15 6 0 -0.704196 0.670389 -0.858196 16 1 0 -0.449609 -1.408014 -1.585958 17 1 0 -3.439675 0.025948 -0.462026 18 1 0 -2.895778 0.110156 1.259580 19 1 0 -0.374630 1.285403 -1.685148 20 8 0 -1.769518 -1.104631 0.037053 21 8 0 -1.751513 1.173908 -0.084798 22 1 0 2.077195 1.256548 -1.564527 23 1 0 1.792327 -1.074350 -1.694730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378717 0.000000 3 C 2.528873 1.513766 0.000000 4 C 2.897853 2.552431 1.556670 0.000000 5 C 2.398766 2.729580 2.556561 1.515451 0.000000 6 C 1.411975 2.401517 2.939639 2.504116 1.383149 7 H 1.087303 2.141039 3.501258 3.983116 3.377024 8 H 2.129356 1.089079 2.216457 3.538214 3.811595 9 H 3.083541 2.137896 1.098773 2.181471 3.346933 10 H 3.379288 3.199243 2.182739 1.098836 2.122786 11 H 3.384342 3.811188 3.533699 2.222792 1.088655 12 H 2.167636 3.373530 4.026392 3.481132 2.148952 13 C 2.824464 2.324602 2.834250 3.268004 3.000875 14 C 3.749769 4.004370 4.817697 4.844470 3.893404 15 C 3.174315 3.023818 3.146424 2.874624 2.281656 16 H 3.437141 2.516952 2.774375 3.555608 3.715460 17 H 4.793730 4.884212 5.592833 5.646656 4.800181 18 H 3.856508 4.424860 5.424938 5.414892 4.279127 19 H 3.985156 3.685534 3.357261 2.805761 2.523575 20 O 3.039852 2.966754 3.944861 4.400089 3.790460 21 O 3.610050 3.901644 4.345232 3.954123 2.891647 22 H 3.869743 3.376166 2.199422 1.097463 2.162001 23 H 3.365750 2.150953 1.099114 2.207078 3.254031 6 7 8 9 10 6 C 0.000000 7 H 2.166277 0.000000 8 H 3.382642 2.449197 0.000000 9 H 3.609632 3.941369 2.557053 0.000000 10 H 2.924257 4.404765 4.140907 2.292857 0.000000 11 H 2.135677 4.271781 4.887602 4.287484 2.619945 12 H 1.086878 2.488800 4.260095 4.667031 3.794998 13 C 3.126783 3.421109 2.735147 3.876350 4.318612 14 C 3.670210 3.923236 4.412712 5.852134 5.811245 15 C 2.824679 3.932196 3.770303 4.240316 3.921732 16 H 3.952831 4.036491 2.624512 3.707766 4.590361 17 H 4.731458 4.966947 5.192644 6.651206 6.666926 18 H 3.750497 3.776256 4.814102 6.394309 6.278134 19 H 3.478934 4.858864 4.468880 4.407026 3.823998 20 O 3.466083 3.201380 3.144819 4.907106 5.378434 21 O 3.062813 4.100322 4.607910 5.410885 4.888862 22 H 3.398424 4.954228 4.276077 2.825566 1.749936 23 H 3.801390 4.273122 2.528086 1.743592 2.963628 11 12 13 14 15 11 H 0.000000 12 H 2.465038 0.000000 13 C 3.731037 3.839769 0.000000 14 C 4.233565 3.764463 2.234814 0.000000 15 C 2.674691 3.411183 1.383944 2.239021 0.000000 16 H 4.498772 4.782109 1.081673 3.143611 2.216801 17 H 5.051817 4.836161 2.822260 1.105515 2.838150 18 H 4.576520 3.560024 3.100628 1.093248 3.098687 19 H 2.650471 4.100201 2.211216 3.154419 1.081992 20 O 4.457414 3.870900 1.390969 1.419265 2.255455 21 O 2.992744 3.197607 2.260599 1.418637 1.395904 22 H 2.490574 4.298624 3.517285 5.119076 2.928929 23 H 4.126252 4.869804 2.704976 4.893779 3.158565 16 17 18 19 20 16 H 0.000000 17 H 3.501423 0.000000 18 H 4.047921 1.807440 0.000000 19 H 2.696285 3.532245 4.050780 0.000000 20 O 2.113851 2.077670 2.058820 3.259441 0.000000 21 O 3.258030 2.076055 2.061132 2.114086 2.281867 22 H 3.672205 5.758970 5.832689 2.454960 4.789305 23 H 2.269238 5.486717 5.666509 3.203783 3.960648 21 22 23 21 O 0.000000 22 H 4.105537 0.000000 23 H 4.495036 2.351848 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 -0.852534 0.779273 1.426964 2 6 0 -1.163269 1.371806 0.221473 3 6 0 -2.067868 0.699859 -0.789307 4 6 0 -2.103978 -0.847059 -0.619127 5 6 0 -1.049903 -1.352610 0.345206 6 6 0 -0.773677 -0.629036 1.491172 7 1 0 -0.446259 1.377577 2.238875 8 1 0 -1.068724 2.452754 0.128165 9 1 0 -3.084613 1.100742 -0.676058 10 1 0 -3.084526 -1.147167 -0.224285 11 1 0 -0.868974 -2.426117 0.341158 12 1 0 -0.285656 -1.104047 2.338228 13 6 0 0.764688 0.695267 -0.887152 14 6 0 2.598028 -0.001593 0.184129 15 6 0 0.754031 -0.688632 -0.883984 16 1 0 0.472161 1.356454 -1.691687 17 1 0 3.474843 0.015810 -0.488966 18 1 0 2.916608 -0.012800 1.229869 19 1 0 0.442182 -1.339664 -1.689971 20 8 0 1.781896 1.136277 -0.047155 21 8 0 1.802299 -1.145214 -0.083226 22 1 0 -2.010791 -1.347248 -1.591522 23 1 0 -1.762921 0.981553 -1.807004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9643231 0.9985977 0.9265096 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5406274008 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoTSDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.009693 0.001503 -0.002807 Ang= 1.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490277014 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000298499 0.001691947 0.002650940 2 6 0.000444812 -0.002563277 -0.001651821 3 6 0.000403650 0.000566240 0.000149859 4 6 -0.001074818 -0.000535934 -0.000917022 5 6 0.000774601 0.000504837 0.001105126 6 6 -0.000185574 0.000183261 -0.000253214 7 1 -0.000000992 -0.000123123 -0.000302269 8 1 0.000060514 -0.000107595 -0.000148618 9 1 -0.000069785 0.000145073 0.000505308 10 1 0.000096560 -0.000300355 -0.000190355 11 1 -0.000095400 0.000062810 -0.000043540 12 1 0.000117769 0.000073671 0.000070948 13 6 0.000471946 0.000558134 -0.000963870 14 6 -0.000420421 0.000319417 0.001624144 15 6 0.000131437 -0.000993954 -0.000423038 16 1 0.000137703 0.000135217 0.000422209 17 1 0.000582051 -0.000082155 -0.000155277 18 1 0.000027524 0.000018032 -0.000013864 19 1 -0.000327161 -0.000014761 0.000180470 20 8 -0.000774316 -0.000796371 -0.000964152 21 8 -0.000054295 0.000876259 -0.000468912 22 1 -0.000180447 0.000084711 -0.000045839 23 1 0.000233141 0.000297915 -0.000167213 ------------------------------------------------------------------- Cartesian Forces: Max 0.002650940 RMS 0.000709472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002909128 RMS 0.000378018 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12405 0.00146 0.00265 0.00460 0.00898 Eigenvalues --- 0.01426 0.01584 0.01887 0.02318 0.02502 Eigenvalues --- 0.02771 0.03270 0.03455 0.03538 0.04027 Eigenvalues --- 0.04565 0.04775 0.04950 0.05857 0.06671 Eigenvalues --- 0.07456 0.08371 0.08514 0.08739 0.09429 Eigenvalues --- 0.09554 0.10114 0.10585 0.10952 0.11191 Eigenvalues --- 0.11554 0.12275 0.12756 0.14440 0.16708 Eigenvalues --- 0.18206 0.20496 0.20655 0.25317 0.26923 Eigenvalues --- 0.28145 0.30345 0.31181 0.31567 0.32154 Eigenvalues --- 0.32423 0.32784 0.33172 0.33380 0.33623 Eigenvalues --- 0.34101 0.34420 0.34593 0.35067 0.35686 Eigenvalues --- 0.35927 0.37753 0.40918 0.46156 0.50609 Eigenvalues --- 0.58175 0.60355 0.63474 Eigenvectors required to have negative eigenvalues: R6 D17 D38 D3 D44 1 -0.51167 -0.25204 0.20108 0.19809 -0.19556 D18 D19 A9 R16 D51 1 -0.17233 -0.16521 0.16067 0.16054 -0.15962 RFO step: Lambda0=7.315083618D-06 Lambda=-4.10274587D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03772191 RMS(Int)= 0.00084556 Iteration 2 RMS(Cart)= 0.00122713 RMS(Int)= 0.00020825 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00020825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60540 0.00291 0.00000 0.00508 0.00514 2.61054 R2 2.66825 0.00034 0.00000 -0.00031 -0.00009 2.66815 R3 2.05470 -0.00017 0.00000 -0.00040 -0.00040 2.05431 R4 2.86060 0.00013 0.00000 0.00083 0.00072 2.86132 R5 2.05806 0.00011 0.00000 0.00011 0.00011 2.05818 R6 4.39286 0.00057 0.00000 -0.01325 -0.01325 4.37961 R7 2.94168 -0.00030 0.00000 0.00370 0.00348 2.94516 R8 2.07638 -0.00006 0.00000 -0.00058 -0.00058 2.07580 R9 2.07702 0.00000 0.00000 -0.00044 -0.00044 2.07658 R10 2.86379 0.00033 0.00000 -0.00312 -0.00318 2.86061 R11 2.07650 -0.00006 0.00000 0.00019 0.00019 2.07669 R12 2.07390 0.00009 0.00000 0.00074 0.00074 2.07465 R13 2.61377 -0.00004 0.00000 -0.00097 -0.00083 2.61294 R14 2.05726 0.00008 0.00000 0.00040 0.00040 2.05766 R15 2.05390 0.00004 0.00000 0.00046 0.00046 2.05436 R16 2.61527 -0.00051 0.00000 -0.00245 -0.00243 2.61285 R17 2.04407 -0.00035 0.00000 -0.00196 -0.00196 2.04211 R18 2.62855 0.00046 0.00000 0.00171 0.00163 2.63018 R19 2.08912 -0.00036 0.00000 -0.00175 -0.00175 2.08737 R20 2.06594 -0.00002 0.00000 0.00007 0.00007 2.06601 R21 2.68202 0.00056 0.00000 0.00220 0.00212 2.68414 R22 2.68084 0.00040 0.00000 0.00350 0.00353 2.68437 R23 2.04467 -0.00025 0.00000 -0.00057 -0.00057 2.04410 R24 2.63788 0.00024 0.00000 -0.00325 -0.00315 2.63473 A1 2.07259 0.00005 0.00000 0.00015 -0.00013 2.07247 A2 2.09512 -0.00025 0.00000 -0.00259 -0.00245 2.09267 A3 2.08749 0.00022 0.00000 0.00279 0.00294 2.09044 A4 2.12674 -0.00060 0.00000 -0.00957 -0.00998 2.11675 A5 2.07363 0.00020 0.00000 0.00049 0.00060 2.07423 A6 1.67598 0.00080 0.00000 0.01250 0.01257 1.68855 A7 2.02111 0.00039 0.00000 0.00304 0.00317 2.02428 A8 1.61880 -0.00079 0.00000 0.00615 0.00621 1.62501 A9 1.74772 -0.00005 0.00000 -0.00322 -0.00327 1.74445 A10 1.96273 0.00009 0.00000 0.00405 0.00298 1.96571 A11 1.89885 0.00009 0.00000 -0.00678 -0.00644 1.89241 A12 1.91633 -0.00001 0.00000 0.00319 0.00352 1.91985 A13 1.90692 -0.00016 0.00000 0.00121 0.00150 1.90842 A14 1.94158 -0.00014 0.00000 -0.00505 -0.00470 1.93688 A15 1.83243 0.00013 0.00000 0.00319 0.00303 1.83546 A16 1.96594 0.00070 0.00000 0.00606 0.00504 1.97097 A17 1.90857 -0.00051 0.00000 -0.00443 -0.00418 1.90439 A18 1.93273 -0.00007 0.00000 0.00309 0.00339 1.93612 A19 1.87645 -0.00030 0.00000 0.00409 0.00438 1.88083 A20 1.93127 -0.00002 0.00000 -0.00433 -0.00398 1.92728 A21 1.84385 0.00014 0.00000 -0.00524 -0.00537 1.83848 A22 2.08473 0.00006 0.00000 0.01142 0.01085 2.09558 A23 2.02883 0.00006 0.00000 -0.00275 -0.00256 2.02627 A24 2.07801 -0.00004 0.00000 0.00029 0.00043 2.07844 A25 2.06343 -0.00001 0.00000 0.00307 0.00287 2.06630 A26 2.09027 0.00010 0.00000 0.00039 0.00052 2.09079 A27 2.10220 -0.00008 0.00000 -0.00248 -0.00240 2.09980 A28 1.85829 0.00012 0.00000 0.00355 0.00365 1.86194 A29 1.52331 -0.00004 0.00000 0.00149 0.00144 1.52475 A30 1.79901 0.00007 0.00000 -0.00175 -0.00167 1.79734 A31 2.22795 -0.00007 0.00000 -0.00119 -0.00112 2.22682 A32 1.89789 -0.00002 0.00000 0.00354 0.00330 1.90119 A33 2.04108 0.00002 0.00000 -0.00454 -0.00443 2.03664 A34 1.92990 0.00025 0.00000 0.00157 0.00157 1.93147 A35 1.92222 -0.00044 0.00000 -0.00583 -0.00572 1.91650 A36 1.92071 -0.00037 0.00000 -0.00344 -0.00333 1.91739 A37 1.90887 0.00023 0.00000 0.00307 0.00320 1.91206 A38 1.91289 0.00025 0.00000 0.00015 0.00026 1.91315 A39 1.86821 0.00007 0.00000 0.00460 0.00412 1.87233 A40 2.21704 -0.00009 0.00000 -0.00117 -0.00106 2.21598 A41 1.89928 0.00050 0.00000 0.00306 0.00277 1.90205 A42 2.03415 -0.00035 0.00000 -0.00281 -0.00267 2.03147 A43 1.83873 -0.00006 0.00000 0.00796 0.00717 1.84591 A44 1.83968 -0.00027 0.00000 0.00593 0.00556 1.84524 D1 0.55517 -0.00031 0.00000 0.01159 0.01144 0.56661 D2 -2.97220 -0.00024 0.00000 -0.00581 -0.00588 -2.97808 D3 -1.13833 0.00023 0.00000 -0.00198 -0.00200 -1.14034 D4 -2.83926 -0.00017 0.00000 0.01358 0.01349 -2.82577 D5 -0.08344 -0.00009 0.00000 -0.00382 -0.00382 -0.08726 D6 1.75042 0.00037 0.00000 0.00001 0.00005 1.75048 D7 -0.03118 0.00020 0.00000 0.01428 0.01430 -0.01689 D8 2.86278 0.00027 0.00000 0.01831 0.01840 2.88119 D9 -2.92106 0.00013 0.00000 0.01309 0.01304 -2.90803 D10 -0.02710 0.00019 0.00000 0.01712 0.01714 -0.00995 D11 -0.41291 -0.00005 0.00000 -0.06501 -0.06494 -0.47785 D12 1.70200 -0.00013 0.00000 -0.06553 -0.06556 1.63644 D13 -2.58474 0.00007 0.00000 -0.06375 -0.06362 -2.64836 D14 3.10361 -0.00009 0.00000 -0.04768 -0.04766 3.05595 D15 -1.06466 -0.00017 0.00000 -0.04820 -0.04828 -1.11295 D16 0.93179 0.00003 0.00000 -0.04642 -0.04634 0.88544 D17 1.31208 0.00031 0.00000 -0.04766 -0.04766 1.26442 D18 -2.85619 0.00022 0.00000 -0.04818 -0.04828 -2.90447 D19 -0.85974 0.00043 0.00000 -0.04640 -0.04634 -0.90608 D20 1.06771 -0.00025 0.00000 -0.03596 -0.03618 1.03152 D21 -2.97125 -0.00031 0.00000 -0.03609 -0.03623 -3.00748 D22 -0.92843 -0.00030 0.00000 -0.04052 -0.04056 -0.96899 D23 -1.06921 0.00039 0.00000 -0.02877 -0.02872 -1.09793 D24 1.17502 0.00032 0.00000 -0.02890 -0.02877 1.14625 D25 -3.06535 0.00034 0.00000 -0.03333 -0.03310 -3.09845 D26 -3.10816 0.00017 0.00000 -0.03280 -0.03290 -3.14106 D27 -0.86394 0.00010 0.00000 -0.03294 -0.03294 -0.89688 D28 1.17888 0.00012 0.00000 -0.03737 -0.03727 1.14161 D29 -0.17787 0.00059 0.00000 0.08640 0.08646 -0.09141 D30 1.90738 0.00032 0.00000 0.09242 0.09236 1.99973 D31 -2.35097 0.00015 0.00000 0.08521 0.08531 -2.26566 D32 -2.28816 0.00054 0.00000 0.09149 0.09161 -2.19654 D33 -0.20291 0.00027 0.00000 0.09751 0.09751 -0.10540 D34 1.82193 0.00010 0.00000 0.09030 0.09047 1.91239 D35 1.97996 0.00055 0.00000 0.08978 0.08973 2.06969 D36 -2.21798 0.00028 0.00000 0.09580 0.09563 -2.12235 D37 -0.19314 0.00011 0.00000 0.08859 0.08858 -0.10456 D38 0.68354 -0.00037 0.00000 -0.06665 -0.06667 0.61687 D39 -2.90856 -0.00019 0.00000 -0.04601 -0.04598 -2.95454 D40 -1.42024 0.00003 0.00000 -0.06759 -0.06753 -1.48777 D41 1.27084 0.00022 0.00000 -0.04695 -0.04683 1.22401 D42 2.85744 0.00004 0.00000 -0.06140 -0.06151 2.79593 D43 -0.73465 0.00022 0.00000 -0.04075 -0.04082 -0.77547 D44 -0.60055 0.00030 0.00000 0.01200 0.01219 -0.58835 D45 2.79043 0.00021 0.00000 0.00751 0.00763 2.79806 D46 3.00422 0.00009 0.00000 -0.00856 -0.00846 2.99576 D47 0.11201 -0.00001 0.00000 -0.01305 -0.01302 0.09899 D48 1.72896 0.00008 0.00000 0.02667 0.02669 1.75564 D49 -1.97019 0.00012 0.00000 0.02425 0.02420 -1.94599 D50 -0.00821 0.00007 0.00000 0.02224 0.02221 0.01400 D51 2.57582 0.00011 0.00000 0.01982 0.01973 2.59555 D52 -2.62645 0.00021 0.00000 0.02790 0.02797 -2.59848 D53 -0.04241 0.00025 0.00000 0.02548 0.02549 -0.01692 D54 2.22640 -0.00033 0.00000 -0.04843 -0.04848 2.17791 D55 0.25910 -0.00049 0.00000 -0.05301 -0.05312 0.20598 D56 -2.42256 -0.00034 0.00000 -0.04883 -0.04887 -2.47143 D57 1.71062 -0.00011 0.00000 0.05703 0.05695 1.76758 D58 -2.44826 0.00007 0.00000 0.05724 0.05730 -2.39096 D59 -0.37719 0.00054 0.00000 0.06170 0.06172 -0.31547 D60 -1.73732 0.00027 0.00000 -0.04012 -0.04005 -1.77738 D61 2.41992 0.00003 0.00000 -0.03995 -0.04003 2.37989 D62 0.35145 -0.00042 0.00000 -0.04633 -0.04636 0.30510 D63 -0.19229 0.00008 0.00000 0.01302 0.01308 -0.17921 D64 2.45750 0.00018 0.00000 0.01122 0.01124 2.46874 Item Value Threshold Converged? Maximum Force 0.002909 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.160245 0.001800 NO RMS Displacement 0.037816 0.001200 NO Predicted change in Energy=-2.341581D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.838693 -0.732404 1.524103 2 6 0 1.145832 -1.379760 0.343018 3 6 0 2.102429 -0.771855 -0.660983 4 6 0 2.133010 0.784898 -0.593537 5 6 0 1.111962 1.353682 0.368460 6 6 0 0.810282 0.679175 1.537184 7 1 0 0.401005 -1.288806 2.349096 8 1 0 1.018840 -2.460046 0.287531 9 1 0 3.109093 -1.164471 -0.463218 10 1 0 3.127487 1.111089 -0.258455 11 1 0 0.961366 2.431216 0.325229 12 1 0 0.342701 1.202362 2.367532 13 6 0 -0.727249 -0.695213 -0.837734 14 6 0 -2.561994 0.038239 0.222708 15 6 0 -0.703081 0.687143 -0.853662 16 1 0 -0.416656 -1.369001 -1.623431 17 1 0 -3.454563 0.035184 -0.428011 18 1 0 -2.852769 0.060520 1.276378 19 1 0 -0.377848 1.322706 -1.666276 20 8 0 -1.778298 -1.119156 -0.029796 21 8 0 -1.753261 1.168048 -0.072799 22 1 0 2.004694 1.223322 -1.591838 23 1 0 1.853233 -1.116871 -1.674099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381436 0.000000 3 C 2.524516 1.514148 0.000000 4 C 2.908927 2.556834 1.558514 0.000000 5 C 2.400404 2.733769 2.560993 1.513767 0.000000 6 C 1.411926 2.403714 2.933781 2.510131 1.382709 7 H 1.087092 2.141819 3.496092 3.994894 3.378035 8 H 2.132208 1.089140 2.218971 3.542220 3.815723 9 H 3.048088 2.133251 1.098468 2.183978 3.319837 10 H 3.437231 3.239298 2.181342 1.098938 2.124669 11 H 3.385386 3.815479 3.540382 2.219739 1.088866 12 H 2.168110 3.378021 4.020706 3.485314 2.147312 13 C 2.834049 2.317588 2.836228 3.229775 3.005922 14 C 3.721854 3.971545 4.816015 4.823569 3.905072 15 C 3.169534 3.020366 3.168073 2.849672 2.287408 16 H 3.447916 2.511654 2.762006 3.492958 3.703687 17 H 4.778283 4.874442 5.620120 5.640074 4.819330 18 H 3.783780 4.351365 5.385184 5.373947 4.267982 19 H 3.985218 3.696239 3.398466 2.782879 2.522031 20 O 3.068033 2.959298 3.947031 4.386520 3.824544 21 O 3.588877 3.881877 4.356091 3.939680 2.904939 22 H 3.859211 3.355197 2.203810 1.097856 2.157946 23 H 3.377217 2.153668 1.098880 2.205134 3.290161 6 7 8 9 10 6 C 0.000000 7 H 2.167870 0.000000 8 H 3.385239 2.450220 0.000000 9 H 3.561625 3.906189 2.571244 0.000000 10 H 2.963159 4.471300 4.183001 2.284828 0.000000 11 H 2.135722 4.271839 4.891745 4.261848 2.602980 12 H 1.087122 2.491919 4.265772 4.611721 3.828730 13 C 3.145343 3.432375 2.725745 3.883039 4.296194 14 C 3.675716 3.880972 4.366693 5.837657 5.809709 15 C 2.829571 3.921867 3.764589 4.256007 3.899648 16 H 3.961046 4.056596 2.627319 3.717369 4.535962 17 H 4.739790 4.932613 5.171993 6.672480 6.671559 18 H 3.724070 3.682180 4.724451 6.330135 6.262817 19 H 3.476771 4.852815 4.480771 4.448838 3.783401 20 O 3.519967 3.230677 3.118119 4.906782 5.393793 21 O 3.066397 4.067256 4.580115 5.406992 4.884610 22 H 3.393154 4.941009 4.251017 2.862698 1.746761 23 H 3.824378 4.280727 2.519587 1.745189 2.931139 11 12 13 14 15 11 H 0.000000 12 H 2.462484 0.000000 13 C 3.738778 3.875476 0.000000 14 C 4.260389 3.793772 2.242494 0.000000 15 C 2.683647 3.425668 1.382659 2.243927 0.000000 16 H 4.487523 4.807943 1.080637 3.160859 2.214116 17 H 5.080233 4.857630 2.852997 1.104591 2.859525 18 H 4.590481 3.564471 3.091673 1.093284 3.090451 19 H 2.643555 4.099424 2.209198 3.160475 1.081692 20 O 4.498549 3.954145 1.391832 1.420387 2.257778 21 O 3.020467 3.217056 2.260435 1.420507 1.394237 22 H 2.494531 4.294097 3.422421 5.054863 2.857348 23 H 4.169132 4.898503 2.745212 4.942305 3.234551 16 17 18 19 20 16 H 0.000000 17 H 3.553821 0.000000 18 H 4.048095 1.807689 0.000000 19 H 2.692327 3.557693 4.046920 0.000000 20 O 2.110963 2.073870 2.062090 3.256073 0.000000 21 O 3.259998 2.074604 2.062963 2.110651 2.287745 22 H 3.547403 5.706982 5.759664 2.385776 4.715741 23 H 2.284410 5.572491 5.677853 3.305952 3.986446 21 22 23 21 O 0.000000 22 H 4.053734 0.000000 23 H 4.559804 2.346532 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 -0.839299 0.741254 1.450638 2 6 0 -1.138235 1.370672 0.257812 3 6 0 -2.073135 0.738813 -0.751821 4 6 0 -2.085016 -0.817302 -0.666187 5 6 0 -1.070260 -1.361624 0.316399 6 6 0 -0.793276 -0.669594 1.480985 7 1 0 -0.420094 1.312884 2.274820 8 1 0 -1.024118 2.451764 0.191149 9 1 0 -3.087305 1.120844 -0.572533 10 1 0 -3.079834 -1.152194 -0.340843 11 1 0 -0.905509 -2.437582 0.288118 12 1 0 -0.330648 -1.176946 2.323840 13 6 0 0.759455 0.696235 -0.888976 14 6 0 2.588482 -0.001180 0.205123 15 6 0 0.752939 -0.686409 -0.888700 16 1 0 0.451272 1.356696 -1.686843 17 1 0 3.489842 0.005605 -0.433332 18 1 0 2.864936 -0.007327 1.262859 19 1 0 0.446998 -1.335605 -1.698022 20 8 0 1.793819 1.143057 -0.071884 21 8 0 1.798215 -1.144628 -0.087870 22 1 0 -1.937408 -1.265785 -1.657329 23 1 0 -1.814341 1.075020 -1.765492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534912 0.9995681 0.9279125 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2599427300 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoTSDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.010779 0.000744 0.001986 Ang= -1.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490515842 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175014 0.000274366 0.000396653 2 6 0.000163425 -0.000515288 -0.000047156 3 6 -0.000395009 0.000636543 -0.000124876 4 6 0.001026966 -0.000495650 -0.000480587 5 6 0.000020270 0.000021976 0.000380975 6 6 0.000117558 0.000101523 0.000157493 7 1 -0.000070615 0.000102192 0.000069744 8 1 0.000090958 0.000057198 -0.000216446 9 1 0.000153592 0.000253221 0.000234917 10 1 0.000024846 -0.000074548 0.000005035 11 1 0.000011698 -0.000043832 0.000044802 12 1 -0.000026624 -0.000057172 -0.000087530 13 6 -0.000670975 0.000089072 0.000143184 14 6 -0.000043739 0.000457117 -0.000348599 15 6 -0.000092195 0.000073645 -0.000251609 16 1 -0.000189559 -0.000169510 -0.000262050 17 1 -0.000110132 0.000026559 0.000147941 18 1 -0.000023227 -0.000035145 0.000103478 19 1 0.000132335 0.000118143 0.000208387 20 8 0.000569539 -0.000316471 -0.000049602 21 8 -0.000425029 -0.000293930 0.000048048 22 1 -0.000270481 -0.000171208 -0.000091686 23 1 0.000181411 -0.000038800 0.000019482 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026966 RMS 0.000271602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000812933 RMS 0.000216370 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12409 0.00091 0.00273 0.00470 0.00901 Eigenvalues --- 0.01426 0.01584 0.01888 0.02320 0.02507 Eigenvalues --- 0.02773 0.03276 0.03458 0.03545 0.04033 Eigenvalues --- 0.04570 0.04782 0.04954 0.05860 0.06678 Eigenvalues --- 0.07457 0.08376 0.08516 0.08747 0.09443 Eigenvalues --- 0.09574 0.10130 0.10593 0.10965 0.11204 Eigenvalues --- 0.11563 0.12280 0.12769 0.14470 0.16777 Eigenvalues --- 0.18229 0.20595 0.20759 0.25370 0.26980 Eigenvalues --- 0.28174 0.30402 0.31254 0.31698 0.32155 Eigenvalues --- 0.32423 0.32785 0.33174 0.33450 0.33634 Eigenvalues --- 0.34107 0.34423 0.34597 0.35103 0.35686 Eigenvalues --- 0.35931 0.37777 0.40964 0.46422 0.50773 Eigenvalues --- 0.58244 0.60395 0.63526 Eigenvectors required to have negative eigenvalues: R6 D17 D38 D3 D44 1 -0.51113 -0.25101 0.20268 0.19728 -0.19708 D18 D19 A9 R16 D51 1 -0.17079 -0.16359 0.16093 0.16090 -0.16039 RFO step: Lambda0=4.250259484D-06 Lambda=-1.30327463D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03028035 RMS(Int)= 0.00056859 Iteration 2 RMS(Cart)= 0.00072734 RMS(Int)= 0.00010845 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00010845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61054 0.00059 0.00000 0.00258 0.00261 2.61314 R2 2.66815 0.00004 0.00000 -0.00011 -0.00003 2.66813 R3 2.05431 0.00003 0.00000 0.00003 0.00003 2.05434 R4 2.86132 0.00027 0.00000 -0.00119 -0.00126 2.86007 R5 2.05818 -0.00006 0.00000 -0.00040 -0.00040 2.05778 R6 4.37961 0.00081 0.00000 0.01244 0.01244 4.39204 R7 2.94516 -0.00077 0.00000 -0.00076 -0.00084 2.94433 R8 2.07580 0.00009 0.00000 0.00078 0.00078 2.07659 R9 2.07658 -0.00005 0.00000 -0.00085 -0.00085 2.07573 R10 2.86061 0.00049 0.00000 0.00198 0.00199 2.86259 R11 2.07669 0.00000 0.00000 -0.00095 -0.00095 2.07574 R12 2.07465 0.00005 0.00000 0.00093 0.00093 2.07557 R13 2.61294 0.00011 0.00000 0.00088 0.00093 2.61387 R14 2.05766 -0.00005 0.00000 0.00011 0.00011 2.05777 R15 2.05436 -0.00008 0.00000 -0.00028 -0.00028 2.05408 R16 2.61285 0.00020 0.00000 -0.00002 -0.00001 2.61284 R17 2.04211 0.00024 0.00000 0.00126 0.00126 2.04336 R18 2.63018 -0.00023 0.00000 -0.00050 -0.00050 2.62968 R19 2.08737 0.00000 0.00000 0.00004 0.00004 2.08741 R20 2.06601 0.00010 0.00000 0.00072 0.00072 2.06673 R21 2.68414 0.00027 0.00000 0.00179 0.00179 2.68593 R22 2.68437 -0.00032 0.00000 -0.00192 -0.00193 2.68244 R23 2.04410 -0.00005 0.00000 -0.00028 -0.00028 2.04382 R24 2.63473 0.00025 0.00000 -0.00010 -0.00010 2.63463 A1 2.07247 -0.00016 0.00000 -0.00340 -0.00357 2.06890 A2 2.09267 0.00015 0.00000 0.00220 0.00226 2.09493 A3 2.09044 0.00004 0.00000 0.00269 0.00280 2.09323 A4 2.11675 -0.00024 0.00000 -0.00534 -0.00556 2.11120 A5 2.07423 0.00033 0.00000 0.00617 0.00623 2.08046 A6 1.68855 -0.00016 0.00000 -0.00066 -0.00057 1.68798 A7 2.02428 -0.00016 0.00000 -0.00286 -0.00272 2.02156 A8 1.62501 0.00073 0.00000 0.01093 0.01089 1.63590 A9 1.74445 -0.00042 0.00000 -0.00547 -0.00547 1.73897 A10 1.96571 0.00047 0.00000 0.00530 0.00466 1.97037 A11 1.89241 -0.00003 0.00000 -0.00585 -0.00568 1.88672 A12 1.91985 -0.00015 0.00000 0.00206 0.00226 1.92211 A13 1.90842 -0.00039 0.00000 -0.00528 -0.00504 1.90338 A14 1.93688 -0.00004 0.00000 0.00283 0.00295 1.93983 A15 1.83546 0.00011 0.00000 0.00027 0.00018 1.83564 A16 1.97097 -0.00026 0.00000 -0.00330 -0.00386 1.96711 A17 1.90439 0.00004 0.00000 0.00476 0.00492 1.90931 A18 1.93612 -0.00006 0.00000 -0.00080 -0.00069 1.93543 A19 1.88083 0.00007 0.00000 0.00493 0.00513 1.88596 A20 1.92728 0.00015 0.00000 -0.00644 -0.00629 1.92099 A21 1.83848 0.00008 0.00000 0.00157 0.00150 1.83998 A22 2.09558 0.00016 0.00000 0.00870 0.00843 2.10401 A23 2.02627 -0.00005 0.00000 -0.00383 -0.00367 2.02260 A24 2.07844 -0.00010 0.00000 -0.00263 -0.00253 2.07591 A25 2.06630 0.00004 0.00000 0.00145 0.00131 2.06761 A26 2.09079 -0.00004 0.00000 -0.00243 -0.00235 2.08844 A27 2.09980 0.00003 0.00000 -0.00099 -0.00093 2.09887 A28 1.86194 0.00030 0.00000 -0.00135 -0.00135 1.86059 A29 1.52475 -0.00002 0.00000 0.00833 0.00833 1.53307 A30 1.79734 -0.00025 0.00000 -0.01007 -0.01008 1.78726 A31 2.22682 0.00008 0.00000 0.00060 0.00059 2.22741 A32 1.90119 0.00001 0.00000 0.00171 0.00170 1.90289 A33 2.03664 -0.00012 0.00000 -0.00154 -0.00152 2.03513 A34 1.93147 -0.00009 0.00000 -0.00177 -0.00177 1.92969 A35 1.91650 0.00011 0.00000 0.00155 0.00155 1.91805 A36 1.91739 0.00009 0.00000 0.00114 0.00114 1.91853 A37 1.91206 -0.00003 0.00000 -0.00136 -0.00136 1.91070 A38 1.91315 0.00001 0.00000 0.00052 0.00052 1.91367 A39 1.87233 -0.00010 0.00000 -0.00002 -0.00003 1.87230 A40 2.21598 0.00025 0.00000 0.00168 0.00167 2.21765 A41 1.90205 -0.00017 0.00000 -0.00168 -0.00168 1.90038 A42 2.03147 -0.00004 0.00000 -0.00067 -0.00067 2.03080 A43 1.84591 0.00009 0.00000 -0.00063 -0.00062 1.84528 A44 1.84524 0.00016 0.00000 0.00217 0.00216 1.84740 D1 0.56661 -0.00003 0.00000 0.00232 0.00215 0.56876 D2 -2.97808 -0.00025 0.00000 -0.00402 -0.00418 -2.98225 D3 -1.14034 -0.00075 0.00000 -0.00915 -0.00926 -1.14960 D4 -2.82577 0.00011 0.00000 0.00934 0.00926 -2.81650 D5 -0.08726 -0.00011 0.00000 0.00300 0.00294 -0.08433 D6 1.75048 -0.00061 0.00000 -0.00214 -0.00215 1.74833 D7 -0.01689 -0.00015 0.00000 0.02263 0.02261 0.00572 D8 2.88119 -0.00004 0.00000 0.01357 0.01366 2.89485 D9 -2.90803 -0.00031 0.00000 0.01570 0.01558 -2.89244 D10 -0.00995 -0.00019 0.00000 0.00664 0.00664 -0.00332 D11 -0.47785 0.00002 0.00000 -0.05007 -0.05012 -0.52798 D12 1.63644 -0.00020 0.00000 -0.05734 -0.05740 1.57904 D13 -2.64836 -0.00016 0.00000 -0.05916 -0.05913 -2.70748 D14 3.05595 0.00013 0.00000 -0.04590 -0.04599 3.00995 D15 -1.11295 -0.00009 0.00000 -0.05317 -0.05327 -1.16621 D16 0.88544 -0.00005 0.00000 -0.05499 -0.05499 0.83045 D17 1.26442 0.00025 0.00000 -0.04487 -0.04494 1.21949 D18 -2.90447 0.00003 0.00000 -0.05214 -0.05221 -2.95668 D19 -0.90608 0.00007 0.00000 -0.05396 -0.05394 -0.96002 D20 1.03152 -0.00027 0.00000 -0.02093 -0.02102 1.01050 D21 -3.00748 -0.00014 0.00000 -0.01765 -0.01774 -3.02521 D22 -0.96899 -0.00029 0.00000 -0.01793 -0.01804 -0.98703 D23 -1.09793 -0.00014 0.00000 -0.01731 -0.01720 -1.11513 D24 1.14625 -0.00001 0.00000 -0.01403 -0.01392 1.13234 D25 -3.09845 -0.00015 0.00000 -0.01430 -0.01422 -3.11267 D26 -3.14106 -0.00007 0.00000 -0.01600 -0.01600 3.12612 D27 -0.89688 0.00006 0.00000 -0.01273 -0.01272 -0.90959 D28 1.14161 -0.00009 0.00000 -0.01300 -0.01302 1.12859 D29 -0.09141 0.00003 0.00000 0.06624 0.06619 -0.02522 D30 1.99973 -0.00001 0.00000 0.07361 0.07356 2.07329 D31 -2.26566 0.00008 0.00000 0.07787 0.07791 -2.18775 D32 -2.19654 0.00004 0.00000 0.07383 0.07383 -2.12272 D33 -0.10540 -0.00001 0.00000 0.08120 0.08120 -0.02420 D34 1.91239 0.00008 0.00000 0.08545 0.08554 1.99793 D35 2.06969 0.00016 0.00000 0.07501 0.07492 2.14461 D36 -2.12235 0.00011 0.00000 0.08238 0.08229 -2.04006 D37 -0.10456 0.00020 0.00000 0.08664 0.08663 -0.01792 D38 0.61687 0.00001 0.00000 -0.04556 -0.04554 0.57133 D39 -2.95454 0.00001 0.00000 -0.04085 -0.04079 -2.99533 D40 -1.48777 0.00007 0.00000 -0.05282 -0.05279 -1.54056 D41 1.22401 0.00007 0.00000 -0.04811 -0.04804 1.17597 D42 2.79593 -0.00015 0.00000 -0.05406 -0.05411 2.74182 D43 -0.77547 -0.00014 0.00000 -0.04935 -0.04936 -0.82484 D44 -0.58835 0.00006 0.00000 -0.00296 -0.00278 -0.59113 D45 2.79806 -0.00004 0.00000 0.00635 0.00642 2.80448 D46 2.99576 0.00004 0.00000 -0.00764 -0.00751 2.98825 D47 0.09899 -0.00007 0.00000 0.00167 0.00169 0.10068 D48 1.75564 0.00005 0.00000 0.01307 0.01307 1.76872 D49 -1.94599 0.00009 0.00000 0.01137 0.01137 -1.93461 D50 0.01400 -0.00020 0.00000 0.00281 0.00281 0.01681 D51 2.59555 -0.00017 0.00000 0.00111 0.00111 2.59666 D52 -2.59848 -0.00009 0.00000 0.00163 0.00162 -2.59685 D53 -0.01692 -0.00006 0.00000 -0.00008 -0.00007 -0.01700 D54 2.17791 0.00026 0.00000 -0.00823 -0.00823 2.16969 D55 0.20598 0.00005 0.00000 -0.00265 -0.00265 0.20333 D56 -2.47143 0.00008 0.00000 -0.00428 -0.00427 -2.47570 D57 1.76758 0.00007 0.00000 0.00656 0.00656 1.77414 D58 -2.39096 0.00002 0.00000 0.00448 0.00447 -2.38648 D59 -0.31547 -0.00004 0.00000 0.00434 0.00433 -0.31113 D60 -1.77738 -0.00013 0.00000 -0.00641 -0.00641 -1.78379 D61 2.37989 -0.00008 0.00000 -0.00528 -0.00528 2.37461 D62 0.30510 0.00000 0.00000 -0.00392 -0.00392 0.30117 D63 -0.17921 0.00000 0.00000 0.00235 0.00235 -0.17686 D64 2.46874 0.00014 0.00000 0.00175 0.00175 2.47049 Item Value Threshold Converged? Maximum Force 0.000813 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.139939 0.001800 NO RMS Displacement 0.030289 0.001200 NO Predicted change in Energy=-6.947565D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.826439 -0.734313 1.524408 2 6 0 1.137251 -1.382194 0.342958 3 6 0 2.117558 -0.780298 -0.640580 4 6 0 2.123725 0.777532 -0.613812 5 6 0 1.121054 1.349490 0.367101 6 6 0 0.821393 0.677520 1.538385 7 1 0 0.376593 -1.286541 2.345680 8 1 0 0.999886 -2.460361 0.276245 9 1 0 3.122324 -1.147419 -0.389165 10 1 0 3.122351 1.133475 -0.326391 11 1 0 0.979777 2.428493 0.327711 12 1 0 0.363751 1.205539 2.371015 13 6 0 -0.727597 -0.677753 -0.851977 14 6 0 -2.563895 0.029601 0.223448 15 6 0 -0.705583 0.704671 -0.839825 16 1 0 -0.413759 -1.335913 -1.650442 17 1 0 -3.459891 0.038695 -0.422517 18 1 0 -2.851124 0.028488 1.278722 19 1 0 -0.381833 1.358466 -1.638241 20 8 0 -1.778441 -1.121777 -0.055089 21 8 0 -1.758380 1.165794 -0.050690 22 1 0 1.945175 1.187215 -1.617128 23 1 0 1.918133 -1.158408 -1.652413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382816 0.000000 3 C 2.521166 1.513482 0.000000 4 C 2.922433 2.559874 1.558071 0.000000 5 C 2.401748 2.731839 2.558210 1.514820 0.000000 6 C 1.411911 2.402339 2.924578 2.517543 1.383201 7 H 1.087108 2.144445 3.493563 4.008922 3.379002 8 H 2.137109 1.088928 2.216387 3.541068 3.812860 9 H 3.017202 2.128765 1.098882 2.180160 3.288096 10 H 3.490746 3.273719 2.184227 1.098435 2.129034 11 H 3.385106 3.813970 3.539558 2.218278 1.088925 12 H 2.166529 3.377526 4.011121 3.491403 2.147068 13 C 2.839971 2.324169 2.854840 3.210080 3.002229 14 C 3.710852 3.963070 4.828921 4.820185 3.916834 15 C 3.163442 3.024900 3.196085 2.839256 2.282338 16 H 3.461169 2.526147 2.781384 3.461224 3.692901 17 H 4.770815 4.872226 5.641474 5.635534 4.829776 18 H 3.763867 4.332760 5.387546 5.375116 4.284191 19 H 3.980200 3.707287 3.437527 2.768530 2.506022 20 O 3.070885 2.954237 3.954518 4.375664 3.833076 21 O 3.573882 3.877097 4.377001 3.941903 2.915379 22 H 3.848778 3.331147 2.203286 1.098346 2.154687 23 H 3.385830 2.154381 1.098428 2.206540 3.317126 6 7 8 9 10 6 C 0.000000 7 H 2.169586 0.000000 8 H 3.386909 2.459453 0.000000 9 H 3.512852 3.877857 2.582892 0.000000 10 H 2.996613 4.531625 4.217071 2.281757 0.000000 11 H 2.134648 4.270539 4.889166 4.229842 2.587575 12 H 1.086975 2.492241 4.269842 4.556833 3.858895 13 C 3.154356 3.437276 2.726678 3.905979 4.287060 14 C 3.689042 3.857792 4.347785 5.838986 5.818440 15 C 2.826354 3.909408 3.764528 4.276237 3.885945 16 H 3.968391 4.073829 2.641004 3.759021 4.511658 17 H 4.752118 4.913020 5.159764 6.688313 6.673357 18 H 3.738455 3.644976 4.693571 6.312423 6.283294 19 H 3.464447 4.841786 4.489749 4.485394 3.748449 20 O 3.540588 3.230326 3.101724 4.912205 5.401622 21 O 3.069006 4.039139 4.567704 5.411727 4.888618 22 H 3.388205 4.927856 4.217019 2.888614 1.747751 23 H 3.841179 4.286899 2.501595 1.745277 2.908814 11 12 13 14 15 11 H 0.000000 12 H 2.459715 0.000000 13 C 3.735714 3.889153 0.000000 14 C 4.280556 3.816540 2.242516 0.000000 15 C 2.678646 3.421087 1.382653 2.244903 0.000000 16 H 4.475018 4.820334 1.081302 3.162147 2.215004 17 H 5.097512 4.877047 2.857125 1.104610 2.864241 18 H 4.619551 3.593601 3.089988 1.093666 3.090115 19 H 2.619906 4.080860 2.209967 3.161196 1.081541 20 O 4.512063 3.986397 1.391567 1.421334 2.258925 21 O 3.038931 3.220198 2.259036 1.419486 1.394184 22 H 2.501032 4.290283 3.347726 5.005946 2.804206 23 H 4.203244 4.918569 2.805639 5.001878 3.318922 16 17 18 19 20 16 H 0.000000 17 H 3.560374 0.000000 18 H 4.047510 1.806908 0.000000 19 H 2.694595 3.562895 4.046593 0.000000 20 O 2.110298 2.075806 2.062235 3.257067 0.000000 21 O 3.259716 2.074547 2.062739 2.110053 2.287663 22 H 3.454252 5.653400 5.721283 2.333396 4.651529 23 H 2.338639 5.645249 5.722419 3.409501 4.027088 21 22 23 21 O 0.000000 22 H 4.021257 0.000000 23 H 4.635103 2.346044 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 -0.827965 0.738264 1.453434 2 6 0 -1.131403 1.371020 0.261912 3 6 0 -2.089929 0.746792 -0.729145 4 6 0 -2.075290 -0.810666 -0.687970 5 6 0 -1.078417 -1.359851 0.311689 6 6 0 -0.803926 -0.673181 1.480613 7 1 0 -0.396913 1.304075 2.275538 8 1 0 -1.007805 2.450317 0.187033 9 1 0 -3.102928 1.102377 -0.494764 10 1 0 -3.072816 -1.177635 -0.410776 11 1 0 -0.921967 -2.437129 0.284254 12 1 0 -0.350554 -1.187259 2.324232 13 6 0 0.758976 0.681353 -0.901096 14 6 0 2.589872 0.009085 0.205592 15 6 0 0.755587 -0.701075 -0.876380 16 1 0 0.447149 1.327837 -1.709820 17 1 0 3.494640 0.006390 -0.428089 18 1 0 2.862634 0.023761 1.264597 19 1 0 0.451675 -1.366502 -1.672982 20 8 0 1.792718 1.146995 -0.094240 21 8 0 1.803687 -1.140501 -0.068827 22 1 0 -1.877516 -1.226995 -1.684924 23 1 0 -1.881872 1.118359 -1.741664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535748 0.9979273 0.9265517 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0275700519 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoTSDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000150 -0.000156 -0.000102 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490562338 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000747145 -0.000550548 -0.001238494 2 6 -0.000566461 0.000165843 0.000713554 3 6 0.000810100 0.000278665 0.000062198 4 6 -0.000951320 -0.000312388 -0.000391742 5 6 0.000356985 0.000529888 0.000518295 6 6 -0.000285498 -0.000386051 0.000228447 7 1 -0.000083951 0.000238325 0.000049028 8 1 -0.000058984 0.000001947 0.000343861 9 1 -0.000017403 -0.000102742 0.000067317 10 1 0.000104991 -0.000216022 0.000050306 11 1 0.000062275 0.000059081 0.000101605 12 1 -0.000027643 0.000206850 -0.000079860 13 6 0.000377981 -0.000466654 -0.000112239 14 6 -0.000095278 -0.000358451 0.000253293 15 6 -0.000518434 -0.000028865 -0.000371144 16 1 -0.000063695 0.000158904 0.000100708 17 1 0.000062656 -0.000041468 -0.000041946 18 1 0.000046959 0.000034130 -0.000064573 19 1 -0.000082125 0.000008827 -0.000077625 20 8 -0.000223636 0.000196340 -0.000186124 21 8 0.000288875 0.000320371 0.000165435 22 1 0.000230943 -0.000003153 -0.000022477 23 1 -0.000114481 0.000267169 -0.000067823 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238494 RMS 0.000339789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000887393 RMS 0.000188663 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12399 0.00041 0.00279 0.00474 0.00943 Eigenvalues --- 0.01426 0.01585 0.01892 0.02323 0.02508 Eigenvalues --- 0.02773 0.03278 0.03462 0.03554 0.04041 Eigenvalues --- 0.04572 0.04787 0.04956 0.05861 0.06679 Eigenvalues --- 0.07459 0.08382 0.08517 0.08750 0.09447 Eigenvalues --- 0.09571 0.10125 0.10605 0.10959 0.11207 Eigenvalues --- 0.11565 0.12281 0.12776 0.14483 0.16825 Eigenvalues --- 0.18230 0.20620 0.20824 0.25386 0.27009 Eigenvalues --- 0.28184 0.30431 0.31261 0.31707 0.32156 Eigenvalues --- 0.32423 0.32785 0.33174 0.33456 0.33638 Eigenvalues --- 0.34109 0.34425 0.34598 0.35115 0.35686 Eigenvalues --- 0.35930 0.37784 0.40987 0.46441 0.50828 Eigenvalues --- 0.58251 0.60410 0.63547 Eigenvectors required to have negative eigenvalues: R6 D17 D38 D44 D3 1 -0.51233 -0.24712 0.20589 -0.19802 0.19737 D18 A9 R16 D51 D45 1 -0.16586 0.16174 0.16104 -0.16064 -0.16046 RFO step: Lambda0=1.136970051D-05 Lambda=-9.28978104D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02720130 RMS(Int)= 0.00035914 Iteration 2 RMS(Cart)= 0.00048960 RMS(Int)= 0.00010581 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00010581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61314 -0.00089 0.00000 -0.00232 -0.00226 2.61088 R2 2.66813 0.00003 0.00000 -0.00179 -0.00166 2.66647 R3 2.05434 -0.00005 0.00000 0.00005 0.00005 2.05439 R4 2.86007 0.00032 0.00000 0.00249 0.00245 2.86252 R5 2.05778 -0.00002 0.00000 -0.00002 -0.00002 2.05775 R6 4.39204 0.00029 0.00000 -0.06696 -0.06696 4.32508 R7 2.94433 -0.00015 0.00000 0.00087 0.00073 2.94506 R8 2.07659 0.00003 0.00000 -0.00049 -0.00049 2.07610 R9 2.07573 -0.00001 0.00000 -0.00050 -0.00050 2.07523 R10 2.86259 0.00017 0.00000 -0.00114 -0.00121 2.86139 R11 2.07574 0.00004 0.00000 0.00079 0.00079 2.07653 R12 2.07557 -0.00002 0.00000 0.00016 0.00016 2.07573 R13 2.61387 -0.00011 0.00000 -0.00139 -0.00132 2.61255 R14 2.05777 0.00005 0.00000 0.00004 0.00004 2.05781 R15 2.05408 0.00005 0.00000 0.00032 0.00032 2.05441 R16 2.61284 0.00006 0.00000 0.00126 0.00125 2.61409 R17 2.04336 -0.00019 0.00000 -0.00032 -0.00032 2.04304 R18 2.62968 0.00001 0.00000 0.00246 0.00242 2.63210 R19 2.08741 -0.00003 0.00000 -0.00045 -0.00045 2.08696 R20 2.06673 -0.00008 0.00000 -0.00010 -0.00010 2.06663 R21 2.68593 -0.00015 0.00000 -0.00184 -0.00186 2.68407 R22 2.68244 0.00025 0.00000 0.00328 0.00332 2.68576 R23 2.04382 0.00004 0.00000 -0.00002 -0.00002 2.04380 R24 2.63463 0.00001 0.00000 -0.00500 -0.00496 2.62966 A1 2.06890 0.00049 0.00000 0.00134 0.00124 2.07013 A2 2.09493 -0.00002 0.00000 0.00291 0.00297 2.09790 A3 2.09323 -0.00045 0.00000 -0.00508 -0.00503 2.08820 A4 2.11120 -0.00028 0.00000 -0.00827 -0.00864 2.10255 A5 2.08046 -0.00006 0.00000 -0.00776 -0.00771 2.07275 A6 1.68798 0.00028 0.00000 0.01535 0.01543 1.70341 A7 2.02156 0.00027 0.00000 0.00689 0.00689 2.02845 A8 1.63590 0.00022 0.00000 0.01627 0.01633 1.65224 A9 1.73897 -0.00034 0.00000 -0.00886 -0.00890 1.73007 A10 1.97037 -0.00006 0.00000 -0.00364 -0.00413 1.96624 A11 1.88672 -0.00002 0.00000 -0.00341 -0.00324 1.88348 A12 1.92211 0.00008 0.00000 0.00307 0.00318 1.92529 A13 1.90338 -0.00002 0.00000 0.00548 0.00556 1.90894 A14 1.93983 -0.00003 0.00000 -0.00513 -0.00493 1.93491 A15 1.83564 0.00005 0.00000 0.00430 0.00424 1.83987 A16 1.96711 0.00027 0.00000 0.00498 0.00444 1.97156 A17 1.90931 -0.00039 0.00000 -0.00577 -0.00565 1.90366 A18 1.93543 0.00004 0.00000 0.00175 0.00191 1.93734 A19 1.88596 -0.00006 0.00000 0.00186 0.00201 1.88797 A20 1.92099 0.00008 0.00000 0.00093 0.00111 1.92210 A21 1.83998 0.00004 0.00000 -0.00448 -0.00455 1.83544 A22 2.10401 -0.00032 0.00000 0.00518 0.00484 2.10885 A23 2.02260 0.00023 0.00000 0.00037 0.00045 2.02305 A24 2.07591 0.00010 0.00000 0.00121 0.00130 2.07721 A25 2.06761 -0.00003 0.00000 0.00143 0.00133 2.06894 A26 2.08844 0.00026 0.00000 0.00275 0.00280 2.09124 A27 2.09887 -0.00019 0.00000 -0.00345 -0.00341 2.09546 A28 1.86059 0.00053 0.00000 0.01080 0.01087 1.87145 A29 1.53307 -0.00007 0.00000 0.01386 0.01389 1.54696 A30 1.78726 -0.00027 0.00000 -0.00298 -0.00293 1.78433 A31 2.22741 -0.00008 0.00000 -0.00801 -0.00816 2.21926 A32 1.90289 -0.00010 0.00000 -0.00019 -0.00035 1.90253 A33 2.03513 0.00006 0.00000 -0.00389 -0.00391 2.03122 A34 1.92969 0.00005 0.00000 -0.00035 -0.00035 1.92934 A35 1.91805 -0.00008 0.00000 -0.00080 -0.00078 1.91728 A36 1.91853 -0.00006 0.00000 -0.00009 -0.00006 1.91847 A37 1.91070 0.00004 0.00000 0.00256 0.00260 1.91331 A38 1.91367 0.00002 0.00000 -0.00292 -0.00287 1.91080 A39 1.87230 0.00003 0.00000 0.00165 0.00151 1.87381 A40 2.21765 -0.00005 0.00000 0.00085 0.00089 2.21854 A41 1.90038 0.00013 0.00000 0.00180 0.00167 1.90205 A42 2.03080 -0.00001 0.00000 0.00132 0.00137 2.03217 A43 1.84528 0.00012 0.00000 0.00496 0.00465 1.84994 A44 1.84740 -0.00014 0.00000 0.00254 0.00242 1.84982 D1 0.56876 0.00004 0.00000 0.01725 0.01718 0.58594 D2 -2.98225 -0.00010 0.00000 -0.00670 -0.00658 -2.98884 D3 -1.14960 -0.00034 0.00000 -0.00987 -0.00984 -1.15944 D4 -2.81650 0.00007 0.00000 0.01278 0.01269 -2.80381 D5 -0.08433 -0.00006 0.00000 -0.01117 -0.01108 -0.09540 D6 1.74833 -0.00031 0.00000 -0.01434 -0.01433 1.73400 D7 0.00572 -0.00007 0.00000 0.00085 0.00086 0.00658 D8 2.89485 0.00004 0.00000 0.00355 0.00355 2.89840 D9 -2.89244 -0.00016 0.00000 0.00417 0.00418 -2.88827 D10 -0.00332 -0.00005 0.00000 0.00686 0.00688 0.00356 D11 -0.52798 -0.00004 0.00000 -0.05021 -0.05011 -0.57809 D12 1.57904 -0.00011 0.00000 -0.04797 -0.04795 1.53109 D13 -2.70748 -0.00002 0.00000 -0.04313 -0.04304 -2.75052 D14 3.00995 0.00016 0.00000 -0.02390 -0.02379 2.98617 D15 -1.16621 0.00008 0.00000 -0.02166 -0.02162 -1.18784 D16 0.83045 0.00018 0.00000 -0.01682 -0.01671 0.81373 D17 1.21949 0.00038 0.00000 -0.02344 -0.02345 1.19604 D18 -2.95668 0.00030 0.00000 -0.02120 -0.02129 -2.97797 D19 -0.96002 0.00040 0.00000 -0.01636 -0.01637 -0.97640 D20 1.01050 -0.00004 0.00000 -0.02349 -0.02356 0.98694 D21 -3.02521 -0.00004 0.00000 -0.02504 -0.02496 -3.05017 D22 -0.98703 -0.00001 0.00000 -0.02608 -0.02601 -1.01304 D23 -1.11513 0.00016 0.00000 -0.02027 -0.02041 -1.13554 D24 1.13234 0.00016 0.00000 -0.02182 -0.02181 1.11053 D25 -3.11267 0.00019 0.00000 -0.02286 -0.02286 -3.13553 D26 3.12612 -0.00011 0.00000 -0.02957 -0.02965 3.09648 D27 -0.90959 -0.00011 0.00000 -0.03112 -0.03104 -0.94064 D28 1.12859 -0.00008 0.00000 -0.03216 -0.03210 1.09649 D29 -0.02522 0.00017 0.00000 0.06209 0.06213 0.03691 D30 2.07329 0.00000 0.00000 0.06370 0.06365 2.13694 D31 -2.18775 -0.00017 0.00000 0.05584 0.05587 -2.13188 D32 -2.12272 0.00025 0.00000 0.06497 0.06506 -2.05765 D33 -0.02420 0.00007 0.00000 0.06659 0.06659 0.04238 D34 1.99793 -0.00009 0.00000 0.05873 0.05881 2.05675 D35 2.14461 0.00021 0.00000 0.05941 0.05944 2.20405 D36 -2.04006 0.00004 0.00000 0.06103 0.06096 -1.97910 D37 -0.01792 -0.00013 0.00000 0.05317 0.05319 0.03526 D38 0.57133 -0.00031 0.00000 -0.04993 -0.04999 0.52134 D39 -2.99533 -0.00026 0.00000 -0.03286 -0.03290 -3.02822 D40 -1.54056 0.00005 0.00000 -0.04712 -0.04708 -1.58764 D41 1.17597 0.00010 0.00000 -0.03004 -0.02999 1.14598 D42 2.74182 0.00000 0.00000 -0.04332 -0.04338 2.69844 D43 -0.82484 0.00005 0.00000 -0.02624 -0.02628 -0.85112 D44 -0.59113 0.00024 0.00000 0.01623 0.01624 -0.57489 D45 2.80448 0.00007 0.00000 0.01259 0.01261 2.81709 D46 2.98825 0.00016 0.00000 -0.00120 -0.00120 2.98705 D47 0.10068 -0.00001 0.00000 -0.00484 -0.00484 0.09585 D48 1.76872 0.00020 0.00000 0.01759 0.01756 1.78628 D49 -1.93461 0.00034 0.00000 0.02564 0.02560 -1.90902 D50 0.01681 -0.00013 0.00000 -0.00646 -0.00641 0.01040 D51 2.59666 0.00002 0.00000 0.00159 0.00163 2.59829 D52 -2.59685 0.00009 0.00000 0.01922 0.01922 -2.57763 D53 -0.01700 0.00024 0.00000 0.02727 0.02725 0.01025 D54 2.16969 0.00021 0.00000 -0.02762 -0.02762 2.14207 D55 0.20333 -0.00023 0.00000 -0.03831 -0.03834 0.16499 D56 -2.47570 0.00001 0.00000 -0.01424 -0.01422 -2.48991 D57 1.77414 0.00004 0.00000 0.03620 0.03619 1.81032 D58 -2.38648 0.00008 0.00000 0.03690 0.03693 -2.34955 D59 -0.31113 0.00014 0.00000 0.03578 0.03580 -0.27533 D60 -1.78379 0.00007 0.00000 -0.01958 -0.01956 -1.80335 D61 2.37461 0.00003 0.00000 -0.01721 -0.01723 2.35738 D62 0.30117 -0.00004 0.00000 -0.01962 -0.01964 0.28154 D63 -0.17686 -0.00011 0.00000 -0.00420 -0.00420 -0.18106 D64 2.47049 0.00000 0.00000 0.00268 0.00268 2.47317 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.104026 0.001800 NO RMS Displacement 0.027244 0.001200 NO Predicted change in Energy=-4.417210D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806335 -0.724674 1.516917 2 6 0 1.106284 -1.371848 0.333675 3 6 0 2.119713 -0.785096 -0.627180 4 6 0 2.118665 0.773356 -0.623056 5 6 0 1.143214 1.360771 0.375036 6 6 0 0.829184 0.685984 1.540094 7 1 0 0.339910 -1.268424 2.334627 8 1 0 0.950514 -2.447734 0.270883 9 1 0 3.113787 -1.149655 -0.334117 10 1 0 3.125878 1.132421 -0.369934 11 1 0 1.022373 2.442494 0.342221 12 1 0 0.383949 1.220208 2.375712 13 6 0 -0.713608 -0.671055 -0.864322 14 6 0 -2.556035 0.005026 0.229287 15 6 0 -0.711809 0.712057 -0.840628 16 1 0 -0.393731 -1.310638 -1.675160 17 1 0 -3.466710 0.022312 -0.395224 18 1 0 -2.818878 -0.015073 1.290654 19 1 0 -0.398287 1.377908 -1.633130 20 8 0 -1.773737 -1.136634 -0.090120 21 8 0 -1.761888 1.152358 -0.040687 22 1 0 1.916376 1.169544 -1.627377 23 1 0 1.953407 -1.173606 -1.640771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381617 0.000000 3 C 2.515107 1.514779 0.000000 4 C 2.923318 2.557763 1.558458 0.000000 5 C 2.401346 2.733181 2.561783 1.514182 0.000000 6 C 1.411034 2.401438 2.920037 2.519844 1.382502 7 H 1.087136 2.145189 3.489069 4.010078 3.376086 8 H 2.131272 1.088915 2.222140 3.541062 3.814798 9 H 2.988523 2.127295 1.098623 2.184428 3.269295 10 H 3.519842 3.293203 2.180691 1.098853 2.130277 11 H 3.384898 3.815274 3.544183 2.218025 1.088947 12 H 2.167603 3.377934 4.006429 3.493067 2.144515 13 C 2.825491 2.288736 2.845513 3.188464 3.018628 14 C 3.673688 3.913982 4.818759 4.813484 3.942554 15 C 3.150710 3.004514 3.210069 2.839485 2.310796 16 H 3.460184 2.507829 2.773419 3.429590 3.701612 17 H 4.740589 4.836036 5.649232 5.640246 4.861705 18 H 3.700932 4.261871 5.353569 5.353806 4.292957 19 H 3.974262 3.700434 3.468550 2.778628 2.531650 20 O 3.067418 2.920522 3.946006 4.368395 3.868075 21 O 3.541913 3.839033 4.377731 3.942269 2.942088 22 H 3.834950 3.310687 2.205075 1.098429 2.154996 23 H 3.389441 2.157627 1.098164 2.203116 3.338107 6 7 8 9 10 6 C 0.000000 7 H 2.165729 0.000000 8 H 3.383165 2.454109 0.000000 9 H 3.478742 3.851064 2.594375 0.000000 10 H 3.020317 4.565120 4.237966 2.282389 0.000000 11 H 2.134842 4.266890 4.891276 4.211292 2.578409 12 H 1.087146 2.489360 4.266742 4.517901 3.881295 13 C 3.162748 3.420530 2.685996 3.893472 4.270667 14 C 3.693457 3.800083 4.279444 5.813569 5.823591 15 C 2.836049 3.887243 3.739392 4.284590 3.889229 16 H 3.977422 4.076568 2.624322 3.758590 4.478817 17 H 4.758216 4.858852 5.104575 6.684323 6.685447 18 H 3.723179 3.555097 4.600662 6.254892 6.278091 19 H 3.472001 4.826086 4.481078 4.517817 3.751755 20 O 3.571377 3.219359 3.044807 4.893628 5.406767 21 O 3.070835 3.989970 4.518281 5.399775 4.898883 22 H 3.383591 4.911864 4.197735 2.912902 1.745118 23 H 3.852254 4.291405 2.506714 1.747685 2.882270 11 12 13 14 15 11 H 0.000000 12 H 2.456960 0.000000 13 C 3.763451 3.908877 0.000000 14 C 4.331166 3.837618 2.246687 0.000000 15 C 2.720465 3.435657 1.383317 2.246281 0.000000 16 H 4.490120 4.839373 1.081132 3.167562 2.211089 17 H 5.152957 4.892914 2.877565 1.104374 2.874650 18 H 4.657722 3.600191 3.083244 1.093613 3.083962 19 H 2.655867 4.087490 2.211050 3.163744 1.081533 20 O 4.562379 4.036166 1.392848 1.420351 2.260224 21 O 3.092438 3.232368 2.258783 1.421241 1.391559 22 H 2.509773 4.286679 3.299526 4.980538 2.781299 23 H 4.227915 4.932107 2.822835 5.022087 3.361448 16 17 18 19 20 16 H 0.000000 17 H 3.585832 0.000000 18 H 4.044241 1.806451 0.000000 19 H 2.688878 3.575650 4.043287 0.000000 20 O 2.108802 2.074223 2.063191 3.255098 0.000000 21 O 3.257255 2.075842 2.062182 2.108591 2.289557 22 H 3.389717 5.640209 5.686902 2.324029 4.615035 23 H 2.351386 5.688521 5.719279 3.469978 4.037015 21 22 23 21 O 0.000000 22 H 4.005934 0.000000 23 H 4.666240 2.343481 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 -0.801212 0.686412 1.472817 2 6 0 -1.085551 1.362511 0.301958 3 6 0 -2.083566 0.798044 -0.687940 4 6 0 -2.078860 -0.760014 -0.722919 5 6 0 -1.116556 -1.370354 0.274179 6 6 0 -0.821029 -0.724426 1.460245 7 1 0 -0.347968 1.210381 2.310606 8 1 0 -0.931456 2.439947 0.268460 9 1 0 -3.082644 1.153112 -0.400290 10 1 0 -3.088771 -1.127362 -0.493547 11 1 0 -0.992672 -2.450664 0.215982 12 1 0 -0.386659 -1.278580 2.288570 13 6 0 0.753153 0.695727 -0.886688 14 6 0 2.581170 -0.003898 0.216255 15 6 0 0.754312 -0.687544 -0.897745 16 1 0 0.443518 1.354838 -1.685779 17 1 0 3.500825 -0.003643 -0.395199 18 1 0 2.828578 -0.009948 1.281498 19 1 0 0.453880 -1.333900 -1.711181 20 8 0 1.800854 1.143844 -0.085727 21 8 0 1.793752 -1.145687 -0.093939 22 1 0 -1.861114 -1.130427 -1.733824 23 1 0 -1.903538 1.212240 -1.688938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9518141 1.0006129 0.9289330 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3188224641 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoTSDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 -0.016116 -0.000355 0.004931 Ang= -1.93 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490551442 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000298439 0.000599061 0.001714685 2 6 -0.000081132 -0.000835186 -0.000734636 3 6 -0.000691910 0.000393933 0.000120512 4 6 0.001192088 -0.000100129 -0.000209381 5 6 -0.000046014 -0.000355924 -0.000394109 6 6 -0.000081930 0.000282950 -0.000221910 7 1 0.000023539 -0.000134551 -0.000066360 8 1 0.000334072 -0.000050099 -0.000348379 9 1 0.000126146 0.000286508 -0.000079646 10 1 0.000000082 0.000016303 0.000118469 11 1 -0.000180143 -0.000041795 -0.000165293 12 1 0.000044949 -0.000087866 0.000044728 13 6 0.000107705 0.000020446 0.000110113 14 6 -0.000083385 0.000314045 -0.000152344 15 6 -0.000048211 0.000209831 -0.000237364 16 1 -0.000250974 -0.000062756 -0.000300228 17 1 0.000004543 0.000056457 0.000002830 18 1 -0.000088024 -0.000068059 0.000084120 19 1 0.000352518 0.000142216 0.000329618 20 8 0.000276386 -0.000194290 0.000216887 21 8 -0.000488899 -0.000193519 0.000137874 22 1 -0.000073387 -0.000083563 -0.000012304 23 1 -0.000049577 -0.000114013 0.000042119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001714685 RMS 0.000357138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001247364 RMS 0.000243916 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12425 0.00002 0.00293 0.00476 0.00967 Eigenvalues --- 0.01428 0.01587 0.01897 0.02325 0.02514 Eigenvalues --- 0.02776 0.03285 0.03470 0.03563 0.04076 Eigenvalues --- 0.04581 0.04801 0.04959 0.05871 0.06698 Eigenvalues --- 0.07459 0.08390 0.08518 0.08758 0.09452 Eigenvalues --- 0.09586 0.10129 0.10604 0.10965 0.11215 Eigenvalues --- 0.11567 0.12284 0.12783 0.14516 0.16892 Eigenvalues --- 0.18266 0.20686 0.20908 0.25417 0.27028 Eigenvalues --- 0.28186 0.30456 0.31285 0.31785 0.32157 Eigenvalues --- 0.32423 0.32787 0.33175 0.33499 0.33645 Eigenvalues --- 0.34114 0.34427 0.34600 0.35137 0.35687 Eigenvalues --- 0.35932 0.37814 0.41022 0.46561 0.50918 Eigenvalues --- 0.58284 0.60429 0.63589 Eigenvectors required to have negative eigenvalues: R6 D17 D38 D44 D3 1 0.51632 0.25024 -0.20006 0.19678 -0.19559 D18 R16 D19 A9 D51 1 0.16885 -0.16133 0.16092 -0.16087 0.16051 RFO step: Lambda0=7.639524579D-06 Lambda=-6.94548735D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01045451 RMS(Int)= 0.00005623 Iteration 2 RMS(Cart)= 0.00007140 RMS(Int)= 0.00001888 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61088 0.00125 0.00000 0.00212 0.00213 2.61301 R2 2.66647 0.00024 0.00000 0.00091 0.00094 2.66741 R3 2.05439 0.00001 0.00000 -0.00013 -0.00013 2.05426 R4 2.86252 0.00008 0.00000 -0.00058 -0.00058 2.86194 R5 2.05775 0.00002 0.00000 -0.00001 -0.00001 2.05774 R6 4.32508 0.00014 0.00000 0.03259 0.03259 4.35767 R7 2.94506 -0.00061 0.00000 -0.00165 -0.00168 2.94338 R8 2.07610 0.00000 0.00000 0.00029 0.00029 2.07638 R9 2.07523 0.00001 0.00000 0.00020 0.00020 2.07543 R10 2.86139 0.00006 0.00000 0.00102 0.00100 2.86239 R11 2.07653 0.00003 0.00000 -0.00035 -0.00035 2.07618 R12 2.07573 -0.00001 0.00000 -0.00003 -0.00003 2.07570 R13 2.61255 0.00044 0.00000 0.00081 0.00082 2.61337 R14 2.05781 -0.00002 0.00000 0.00002 0.00002 2.05783 R15 2.05441 -0.00003 0.00000 -0.00009 -0.00009 2.05432 R16 2.61409 0.00037 0.00000 -0.00012 -0.00012 2.61397 R17 2.04304 0.00019 0.00000 0.00026 0.00026 2.04331 R18 2.63210 0.00007 0.00000 -0.00065 -0.00065 2.63145 R19 2.08696 0.00000 0.00000 0.00022 0.00022 2.08718 R20 2.06663 0.00010 0.00000 0.00008 0.00008 2.06671 R21 2.68407 0.00018 0.00000 0.00070 0.00069 2.68477 R22 2.68576 -0.00020 0.00000 -0.00147 -0.00147 2.68429 R23 2.04380 -0.00005 0.00000 -0.00016 -0.00016 2.04364 R24 2.62966 0.00041 0.00000 0.00239 0.00240 2.63207 A1 2.07013 -0.00076 0.00000 -0.00148 -0.00150 2.06864 A2 2.09790 0.00018 0.00000 -0.00143 -0.00142 2.09648 A3 2.08820 0.00056 0.00000 0.00275 0.00275 2.09095 A4 2.10255 -0.00001 0.00000 0.00272 0.00266 2.10521 A5 2.07275 0.00038 0.00000 0.00561 0.00563 2.07838 A6 1.70341 -0.00048 0.00000 -0.00612 -0.00611 1.69729 A7 2.02845 -0.00038 0.00000 -0.00482 -0.00482 2.02363 A8 1.65224 0.00028 0.00000 -0.00786 -0.00785 1.64439 A9 1.73007 0.00021 0.00000 0.00566 0.00564 1.73571 A10 1.96624 0.00063 0.00000 0.00376 0.00369 1.96994 A11 1.88348 -0.00009 0.00000 0.00140 0.00143 1.88492 A12 1.92529 -0.00020 0.00000 -0.00177 -0.00176 1.92353 A13 1.90894 -0.00025 0.00000 -0.00432 -0.00432 1.90462 A14 1.93491 -0.00023 0.00000 0.00192 0.00195 1.93686 A15 1.83987 0.00011 0.00000 -0.00142 -0.00143 1.83845 A16 1.97156 -0.00049 0.00000 -0.00279 -0.00288 1.96868 A17 1.90366 0.00030 0.00000 0.00235 0.00236 1.90603 A18 1.93734 -0.00004 0.00000 -0.00062 -0.00060 1.93674 A19 1.88797 0.00022 0.00000 -0.00069 -0.00066 1.88730 A20 1.92210 0.00007 0.00000 -0.00038 -0.00036 1.92175 A21 1.83544 -0.00001 0.00000 0.00257 0.00256 1.83799 A22 2.10885 0.00035 0.00000 -0.00128 -0.00132 2.10753 A23 2.02305 -0.00021 0.00000 0.00005 0.00006 2.02311 A24 2.07721 -0.00013 0.00000 -0.00074 -0.00072 2.07649 A25 2.06894 0.00022 0.00000 0.00042 0.00041 2.06935 A26 2.09124 -0.00023 0.00000 -0.00147 -0.00146 2.08978 A27 2.09546 0.00003 0.00000 0.00097 0.00097 2.09643 A28 1.87145 -0.00033 0.00000 -0.00548 -0.00547 1.86598 A29 1.54696 0.00017 0.00000 -0.00221 -0.00221 1.54475 A30 1.78433 0.00016 0.00000 -0.00088 -0.00087 1.78346 A31 2.21926 0.00016 0.00000 0.00332 0.00331 2.22257 A32 1.90253 -0.00004 0.00000 0.00005 0.00002 1.90255 A33 2.03122 -0.00012 0.00000 0.00143 0.00143 2.03265 A34 1.92934 -0.00003 0.00000 0.00033 0.00033 1.92967 A35 1.91728 0.00009 0.00000 0.00037 0.00038 1.91766 A36 1.91847 0.00003 0.00000 -0.00012 -0.00011 1.91836 A37 1.91331 -0.00005 0.00000 -0.00106 -0.00105 1.91226 A38 1.91080 0.00003 0.00000 0.00139 0.00140 1.91220 A39 1.87381 -0.00007 0.00000 -0.00094 -0.00099 1.87283 A40 2.21854 0.00031 0.00000 0.00098 0.00099 2.21953 A41 1.90205 -0.00022 0.00000 -0.00103 -0.00105 1.90100 A42 2.03217 -0.00003 0.00000 -0.00025 -0.00024 2.03193 A43 1.84994 0.00011 0.00000 -0.00212 -0.00219 1.84774 A44 1.84982 0.00018 0.00000 -0.00132 -0.00135 1.84847 D1 0.58594 0.00001 0.00000 -0.00659 -0.00659 0.57934 D2 -2.98884 -0.00009 0.00000 0.00132 0.00135 -2.98748 D3 -1.15944 -0.00002 0.00000 0.00587 0.00588 -1.15356 D4 -2.80381 -0.00004 0.00000 -0.00694 -0.00695 -2.81076 D5 -0.09540 -0.00014 0.00000 0.00098 0.00100 -0.09440 D6 1.73400 -0.00007 0.00000 0.00552 0.00553 1.73953 D7 0.00658 -0.00026 0.00000 -0.00143 -0.00143 0.00515 D8 2.89840 -0.00014 0.00000 -0.00163 -0.00163 2.89677 D9 -2.88827 -0.00016 0.00000 -0.00049 -0.00047 -2.88874 D10 0.00356 -0.00004 0.00000 -0.00068 -0.00068 0.00288 D11 -0.57809 0.00000 0.00000 0.01934 0.01936 -0.55873 D12 1.53109 0.00002 0.00000 0.01724 0.01724 1.54834 D13 -2.75052 0.00000 0.00000 0.01541 0.01542 -2.73510 D14 2.98617 -0.00008 0.00000 0.00920 0.00923 2.99540 D15 -1.18784 -0.00006 0.00000 0.00709 0.00711 -1.18072 D16 0.81373 -0.00008 0.00000 0.00526 0.00529 0.81902 D17 1.19604 -0.00039 0.00000 0.00784 0.00784 1.20388 D18 -2.97797 -0.00037 0.00000 0.00574 0.00572 -2.97224 D19 -0.97640 -0.00040 0.00000 0.00390 0.00390 -0.97250 D20 0.98694 -0.00037 0.00000 0.00490 0.00490 0.99184 D21 -3.05017 -0.00021 0.00000 0.00643 0.00644 -3.04373 D22 -1.01304 -0.00027 0.00000 0.00731 0.00733 -1.00572 D23 -1.13554 -0.00034 0.00000 0.00483 0.00480 -1.13074 D24 1.11053 -0.00018 0.00000 0.00635 0.00634 1.11687 D25 -3.13553 -0.00024 0.00000 0.00724 0.00723 -3.12830 D26 3.09648 -0.00005 0.00000 0.01055 0.01054 3.10702 D27 -0.94064 0.00012 0.00000 0.01207 0.01208 -0.92856 D28 1.09649 0.00005 0.00000 0.01296 0.01297 1.10946 D29 0.03691 -0.00024 0.00000 -0.02402 -0.02401 0.01289 D30 2.13694 -0.00007 0.00000 -0.02507 -0.02508 2.11186 D31 -2.13188 0.00007 0.00000 -0.02093 -0.02093 -2.15280 D32 -2.05765 -0.00036 0.00000 -0.02526 -0.02524 -2.08289 D33 0.04238 -0.00019 0.00000 -0.02631 -0.02631 0.01607 D34 2.05675 -0.00005 0.00000 -0.02217 -0.02215 2.03459 D35 2.20405 -0.00021 0.00000 -0.02208 -0.02207 2.18198 D36 -1.97910 -0.00004 0.00000 -0.02313 -0.02314 -2.00224 D37 0.03526 0.00010 0.00000 -0.01899 -0.01898 0.01628 D38 0.52134 0.00031 0.00000 0.01896 0.01894 0.54029 D39 -3.02822 0.00030 0.00000 0.01366 0.01364 -3.01458 D40 -1.58764 0.00010 0.00000 0.01825 0.01825 -1.56939 D41 1.14598 0.00009 0.00000 0.01295 0.01295 1.15893 D42 2.69844 -0.00005 0.00000 0.01578 0.01577 2.71421 D43 -0.85112 -0.00006 0.00000 0.01048 0.01047 -0.84065 D44 -0.57489 -0.00007 0.00000 -0.00555 -0.00556 -0.58045 D45 2.81709 -0.00016 0.00000 -0.00500 -0.00500 2.81210 D46 2.98705 -0.00005 0.00000 -0.00026 -0.00027 2.98678 D47 0.09585 -0.00013 0.00000 0.00029 0.00029 0.09614 D48 1.78628 -0.00019 0.00000 -0.00534 -0.00534 1.78094 D49 -1.90902 -0.00013 0.00000 -0.00613 -0.00614 -1.91515 D50 0.01040 -0.00022 0.00000 0.00065 0.00066 0.01106 D51 2.59829 -0.00016 0.00000 -0.00014 -0.00014 2.59815 D52 -2.57763 -0.00019 0.00000 -0.00895 -0.00895 -2.58658 D53 0.01025 -0.00013 0.00000 -0.00974 -0.00974 0.00051 D54 2.14207 -0.00015 0.00000 0.01103 0.01103 2.15310 D55 0.16499 0.00016 0.00000 0.01759 0.01759 0.18257 D56 -2.48991 0.00010 0.00000 0.00842 0.00842 -2.48149 D57 1.81032 -0.00011 0.00000 -0.01960 -0.01960 1.79072 D58 -2.34955 -0.00013 0.00000 -0.01963 -0.01963 -2.36918 D59 -0.27533 -0.00016 0.00000 -0.01910 -0.01910 -0.29443 D60 -1.80335 0.00000 0.00000 0.01351 0.01351 -1.78984 D61 2.35738 0.00000 0.00000 0.01228 0.01228 2.36965 D62 0.28154 0.00008 0.00000 0.01333 0.01333 0.29486 D63 -0.18106 0.00001 0.00000 -0.00239 -0.00239 -0.18345 D64 2.47317 0.00020 0.00000 -0.00261 -0.00261 2.47056 Item Value Threshold Converged? Maximum Force 0.001247 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.041765 0.001800 NO RMS Displacement 0.010455 0.001200 NO Predicted change in Energy=-3.133397D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814647 -0.727857 1.521517 2 6 0 1.118755 -1.376907 0.339049 3 6 0 2.119031 -0.783909 -0.631220 4 6 0 2.121667 0.773629 -0.621403 5 6 0 1.135341 1.355966 0.369757 6 6 0 0.826381 0.683528 1.538042 7 1 0 0.353481 -1.273960 2.340551 8 1 0 0.972615 -2.453986 0.273740 9 1 0 3.118031 -1.147378 -0.353382 10 1 0 3.125669 1.131708 -0.355270 11 1 0 1.005383 2.436512 0.332899 12 1 0 0.376249 1.216762 2.371606 13 6 0 -0.719876 -0.671949 -0.860957 14 6 0 -2.560141 0.012949 0.227015 15 6 0 -0.709992 0.711059 -0.836922 16 1 0 -0.403688 -1.316164 -1.669759 17 1 0 -3.462555 0.030212 -0.409573 18 1 0 -2.836672 -0.003966 1.285000 19 1 0 -0.392515 1.376048 -1.628458 20 8 0 -1.775716 -1.131629 -0.078041 21 8 0 -1.759770 1.156344 -0.037132 22 1 0 1.928047 1.173343 -1.626016 23 1 0 1.940534 -1.170352 -1.643641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382743 0.000000 3 C 2.517705 1.514471 0.000000 4 C 2.924870 2.559903 1.557571 0.000000 5 C 2.402439 2.733096 2.559036 1.514712 0.000000 6 C 1.411530 2.401762 2.920619 2.519739 1.382938 7 H 1.087069 2.145286 3.491238 4.011517 3.378142 8 H 2.135749 1.088908 2.218644 3.541059 3.814634 9 H 2.999470 2.128204 1.098774 2.180560 3.274251 10 H 3.510148 3.286782 2.181526 1.098667 2.130109 11 H 3.385620 3.815109 3.541306 2.218550 1.088957 12 H 2.167115 3.377829 4.007111 3.492987 2.145460 13 C 2.834444 2.305980 2.850388 3.197100 3.011466 14 C 3.689678 3.934276 4.823505 4.818482 3.934547 15 C 3.155509 3.014436 3.206340 2.840538 2.297223 16 H 3.466221 2.521276 2.779563 3.441468 3.697096 17 H 4.753760 4.850651 5.645000 5.637471 4.848261 18 H 3.729891 4.292458 5.370215 5.368812 4.296972 19 H 3.975676 3.705912 3.459445 2.774559 2.515475 20 O 3.071091 2.934636 3.949174 4.372052 3.855244 21 O 3.550665 3.852892 4.377513 3.943779 2.930371 22 H 3.842029 3.319671 2.203844 1.098412 2.155190 23 H 3.388458 2.156164 1.098269 2.203824 3.329323 6 7 8 9 10 6 C 0.000000 7 H 2.167813 0.000000 8 H 3.385829 2.459165 0.000000 9 H 3.490181 3.862128 2.589077 0.000000 10 H 3.012014 4.554088 4.229480 2.279099 0.000000 11 H 2.134798 4.268869 4.890965 4.216459 2.582965 12 H 1.087100 2.491019 4.269787 4.531235 3.873294 13 C 3.159655 3.429893 2.706976 3.900410 4.277513 14 C 3.692830 3.822612 4.309097 5.824505 5.824012 15 C 2.828719 3.894561 3.752632 4.282682 3.888603 16 H 3.975151 4.081381 2.639325 3.763489 4.491806 17 H 4.755523 4.881207 5.129219 6.685357 6.679891 18 H 3.735590 3.592235 4.640680 6.280938 6.287269 19 H 3.462949 4.830330 4.488998 4.507486 3.749444 20 O 3.560537 3.225419 3.070131 4.901513 5.405842 21 O 3.064784 4.003196 4.538397 5.403711 4.895849 22 H 3.385978 4.919573 4.204693 2.901966 1.746662 23 H 3.847247 4.289901 2.502185 1.746939 2.892045 11 12 13 14 15 11 H 0.000000 12 H 2.457626 0.000000 13 C 3.750245 3.901049 0.000000 14 C 4.312520 3.830251 2.244848 0.000000 15 C 2.699662 3.424954 1.383253 2.245522 0.000000 16 H 4.480926 4.832872 1.081272 3.164582 2.212934 17 H 5.128744 4.886643 2.866891 1.104488 2.867540 18 H 4.650141 3.604684 3.087419 1.093658 3.088135 19 H 2.631658 4.076382 2.211451 3.162187 1.081449 20 O 4.542578 4.018291 1.392502 1.420718 2.259904 21 O 3.069498 3.219976 2.258921 1.420465 1.392830 22 H 2.506841 4.288467 3.316914 4.992401 2.792065 23 H 4.217900 4.926206 2.817584 5.015538 3.348999 16 17 18 19 20 16 H 0.000000 17 H 3.571759 0.000000 18 H 4.046217 1.806786 0.000000 19 H 2.692552 3.566806 4.045563 0.000000 20 O 2.109521 2.074901 2.062797 3.256606 0.000000 21 O 3.258485 2.075179 2.062539 2.109497 2.288394 22 H 3.411239 5.643144 5.706366 2.329399 4.628929 23 H 2.348898 5.670771 5.723555 3.453621 4.032755 21 22 23 21 O 0.000000 22 H 4.015574 0.000000 23 H 4.656891 2.343795 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 -0.811037 0.704307 1.467922 2 6 0 -1.103413 1.366674 0.289887 3 6 0 -2.086513 0.779873 -0.701477 4 6 0 -2.078951 -0.777645 -0.711775 5 6 0 -1.102288 -1.366418 0.285136 6 6 0 -0.813633 -0.707220 1.466090 7 1 0 -0.364629 1.242699 2.300131 8 1 0 -0.963549 2.445431 0.240464 9 1 0 -3.091570 1.133248 -0.432606 10 1 0 -3.084066 -1.145623 -0.463977 11 1 0 -0.964680 -2.445533 0.236124 12 1 0 -0.371296 -1.248311 2.298764 13 6 0 0.755924 0.689236 -0.893958 14 6 0 2.585799 0.002170 0.210054 15 6 0 0.754888 -0.694003 -0.887889 16 1 0 0.446445 1.341840 -1.698619 17 1 0 3.496840 -0.001002 -0.414356 18 1 0 2.847869 0.007136 1.271836 19 1 0 0.452569 -1.350698 -1.692182 20 8 0 1.798001 1.145522 -0.090876 21 8 0 1.796676 -1.142844 -0.079685 22 1 0 -1.869107 -1.163028 -1.718727 23 1 0 -1.896897 1.180569 -1.706307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9527977 0.9992919 0.9277169 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1557581799 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoTSDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005815 0.000022 -0.001858 Ang= 0.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490582449 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073784 -0.000150288 -0.000346020 2 6 -0.000060990 0.000107792 0.000070803 3 6 0.000165928 -0.000001219 0.000021233 4 6 -0.000103097 0.000033857 -0.000007484 5 6 0.000057350 -0.000044922 0.000078139 6 6 0.000014808 0.000023121 0.000099997 7 1 0.000024563 0.000054017 0.000062630 8 1 -0.000026527 0.000012214 0.000099996 9 1 -0.000001013 -0.000069648 -0.000041185 10 1 -0.000001132 -0.000017268 0.000045470 11 1 -0.000011605 -0.000004170 0.000001464 12 1 0.000007294 0.000027855 -0.000034573 13 6 0.000118409 0.000005178 0.000094617 14 6 0.000001293 -0.000009115 -0.000022468 15 6 -0.000254639 -0.000087963 -0.000222770 16 1 -0.000067516 0.000021717 -0.000044934 17 1 0.000010453 0.000009700 -0.000012879 18 1 0.000001324 -0.000005431 -0.000015081 19 1 0.000087603 0.000028858 0.000033527 20 8 0.000028953 -0.000021936 0.000043286 21 8 -0.000082142 0.000056745 0.000085216 22 1 0.000055810 0.000005667 -0.000002149 23 1 -0.000038910 0.000025237 0.000013165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346020 RMS 0.000080621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245168 RMS 0.000056225 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12470 -0.00053 0.00294 0.00472 0.01014 Eigenvalues --- 0.01438 0.01587 0.01911 0.02330 0.02504 Eigenvalues --- 0.02780 0.03274 0.03470 0.03578 0.04103 Eigenvalues --- 0.04580 0.04815 0.04958 0.05877 0.06697 Eigenvalues --- 0.07460 0.08401 0.08519 0.08764 0.09452 Eigenvalues --- 0.09586 0.10136 0.10603 0.10967 0.11214 Eigenvalues --- 0.11566 0.12283 0.12780 0.14543 0.16903 Eigenvalues --- 0.18254 0.20696 0.20880 0.25408 0.27020 Eigenvalues --- 0.28186 0.30447 0.31268 0.31750 0.32157 Eigenvalues --- 0.32423 0.32787 0.33175 0.33478 0.33642 Eigenvalues --- 0.34115 0.34426 0.34600 0.35132 0.35688 Eigenvalues --- 0.35931 0.37813 0.41017 0.46491 0.50877 Eigenvalues --- 0.58268 0.60432 0.63573 Eigenvectors required to have negative eigenvalues: R6 D17 D38 D44 D3 1 0.52505 0.25004 -0.19597 0.19413 -0.19407 D18 R16 D51 D19 A9 1 0.16814 -0.16099 0.15984 0.15967 -0.15941 RFO step: Lambda0=8.214750783D-07 Lambda=-5.40234583D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07652654 RMS(Int)= 0.00318130 Iteration 2 RMS(Cart)= 0.00455938 RMS(Int)= 0.00062636 Iteration 3 RMS(Cart)= 0.00001129 RMS(Int)= 0.00062632 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61301 -0.00020 0.00000 -0.00478 -0.00459 2.60842 R2 2.66741 0.00000 0.00000 -0.00360 -0.00313 2.66428 R3 2.05426 0.00001 0.00000 0.00066 0.00066 2.05492 R4 2.86194 0.00004 0.00000 0.00113 0.00086 2.86279 R5 2.05774 -0.00001 0.00000 0.00023 0.00023 2.05797 R6 4.35767 0.00016 0.00000 -0.01671 -0.01671 4.34096 R7 2.94338 0.00003 0.00000 0.00297 0.00249 2.94587 R8 2.07638 0.00001 0.00000 -0.00085 -0.00085 2.07553 R9 2.07543 -0.00002 0.00000 0.00117 0.00117 2.07659 R10 2.86239 -0.00002 0.00000 -0.00104 -0.00113 2.86126 R11 2.07618 0.00000 0.00000 0.00089 0.00089 2.07707 R12 2.07570 -0.00001 0.00000 -0.00174 -0.00174 2.07395 R13 2.61337 -0.00008 0.00000 -0.00077 -0.00051 2.61287 R14 2.05783 0.00000 0.00000 -0.00064 -0.00064 2.05719 R15 2.05432 -0.00002 0.00000 -0.00077 -0.00077 2.05355 R16 2.61397 0.00000 0.00000 0.00126 0.00125 2.61521 R17 2.04331 0.00000 0.00000 -0.00019 -0.00019 2.04312 R18 2.63145 0.00001 0.00000 -0.00119 -0.00128 2.63017 R19 2.08718 0.00000 0.00000 0.00049 0.00049 2.08768 R20 2.06671 -0.00002 0.00000 -0.00148 -0.00148 2.06523 R21 2.68477 0.00000 0.00000 -0.00138 -0.00143 2.68334 R22 2.68429 -0.00003 0.00000 -0.00097 -0.00090 2.68338 R23 2.04364 0.00002 0.00000 0.00071 0.00071 2.04435 R24 2.63207 0.00010 0.00000 0.00320 0.00327 2.63534 A1 2.06864 0.00010 0.00000 0.01118 0.01051 2.07915 A2 2.09648 0.00002 0.00000 -0.00084 -0.00054 2.09594 A3 2.09095 -0.00011 0.00000 -0.00927 -0.00880 2.08216 A4 2.10521 -0.00005 0.00000 0.01696 0.01576 2.12097 A5 2.07838 -0.00002 0.00000 -0.01748 -0.01726 2.06112 A6 1.69729 0.00006 0.00000 -0.01402 -0.01355 1.68375 A7 2.02363 0.00004 0.00000 0.01026 0.01087 2.03451 A8 1.64439 0.00013 0.00000 -0.01305 -0.01313 1.63125 A9 1.73571 -0.00013 0.00000 0.00472 0.00456 1.74028 A10 1.96994 -0.00003 0.00000 -0.01252 -0.01592 1.95402 A11 1.88492 0.00000 0.00000 0.01033 0.01136 1.89627 A12 1.92353 0.00000 0.00000 -0.00499 -0.00398 1.91955 A13 1.90462 0.00001 0.00000 0.01340 0.01471 1.91933 A14 1.93686 0.00004 0.00000 -0.00277 -0.00217 1.93469 A15 1.83845 -0.00001 0.00000 -0.00198 -0.00249 1.83596 A16 1.96868 0.00002 0.00000 0.01095 0.00753 1.97621 A17 1.90603 -0.00002 0.00000 -0.00739 -0.00627 1.89976 A18 1.93674 0.00000 0.00000 -0.00347 -0.00276 1.93398 A19 1.88730 -0.00003 0.00000 -0.01334 -0.01227 1.87503 A20 1.92175 0.00003 0.00000 0.00966 0.01075 1.93250 A21 1.83799 0.00000 0.00000 0.00243 0.00201 1.84000 A22 2.10753 -0.00002 0.00000 -0.02210 -0.02394 2.08359 A23 2.02311 0.00002 0.00000 0.00471 0.00551 2.02862 A24 2.07649 0.00000 0.00000 0.00284 0.00309 2.07958 A25 2.06935 -0.00004 0.00000 -0.01006 -0.01069 2.05866 A26 2.08978 0.00006 0.00000 0.00500 0.00550 2.09527 A27 2.09643 -0.00001 0.00000 0.00495 0.00522 2.10165 A28 1.86598 0.00025 0.00000 0.00435 0.00444 1.87042 A29 1.54475 -0.00008 0.00000 -0.02131 -0.02136 1.52340 A30 1.78346 -0.00008 0.00000 0.01933 0.01942 1.80288 A31 2.22257 -0.00002 0.00000 0.00063 0.00065 2.22322 A32 1.90255 -0.00003 0.00000 -0.00494 -0.00524 1.89731 A33 2.03265 0.00000 0.00000 0.00498 0.00519 2.03784 A34 1.92967 0.00001 0.00000 0.00289 0.00288 1.93255 A35 1.91766 -0.00001 0.00000 -0.00019 -0.00013 1.91753 A36 1.91836 -0.00003 0.00000 -0.00188 -0.00178 1.91658 A37 1.91226 -0.00001 0.00000 -0.00092 -0.00082 1.91144 A38 1.91220 0.00001 0.00000 0.00110 0.00116 1.91336 A39 1.87283 0.00003 0.00000 -0.00111 -0.00145 1.87138 A40 2.21953 0.00002 0.00000 -0.00428 -0.00419 2.21534 A41 1.90100 0.00003 0.00000 0.00270 0.00245 1.90345 A42 2.03193 -0.00001 0.00000 0.00011 0.00023 2.03216 A43 1.84774 0.00003 0.00000 -0.00444 -0.00508 1.84266 A44 1.84847 -0.00005 0.00000 -0.00735 -0.00758 1.84089 D1 0.57934 0.00004 0.00000 -0.01082 -0.01177 0.56758 D2 -2.98748 -0.00003 0.00000 0.01741 0.01633 -2.97115 D3 -1.15356 -0.00015 0.00000 0.00949 0.00896 -1.14460 D4 -2.81076 0.00007 0.00000 -0.00733 -0.00763 -2.81839 D5 -0.09440 0.00000 0.00000 0.02090 0.02047 -0.07393 D6 1.73953 -0.00011 0.00000 0.01298 0.01309 1.75262 D7 0.00515 -0.00002 0.00000 -0.02736 -0.02738 -0.02223 D8 2.89677 0.00000 0.00000 -0.02718 -0.02654 2.87024 D9 -2.88874 -0.00007 0.00000 -0.03206 -0.03266 -2.92140 D10 0.00288 -0.00006 0.00000 -0.03188 -0.03181 -0.02893 D11 -0.55873 -0.00002 0.00000 0.11420 0.11385 -0.44487 D12 1.54834 -0.00003 0.00000 0.13020 0.12993 1.67827 D13 -2.73510 -0.00004 0.00000 0.13093 0.13115 -2.60395 D14 2.99540 0.00006 0.00000 0.09336 0.09273 3.08813 D15 -1.18072 0.00005 0.00000 0.10936 0.10881 -1.07191 D16 0.81902 0.00004 0.00000 0.11009 0.11003 0.92905 D17 1.20388 0.00012 0.00000 0.09287 0.09246 1.29634 D18 -2.97224 0.00012 0.00000 0.10886 0.10854 -2.86370 D19 -0.97250 0.00011 0.00000 0.10960 0.10976 -0.86274 D20 0.99184 -0.00001 0.00000 0.07515 0.07466 1.06650 D21 -3.04373 -0.00001 0.00000 0.06887 0.06848 -2.97525 D22 -1.00572 -0.00003 0.00000 0.07064 0.07023 -0.93549 D23 -1.13074 0.00001 0.00000 0.06267 0.06310 -1.06764 D24 1.11687 0.00001 0.00000 0.05639 0.05693 1.17380 D25 -3.12830 -0.00001 0.00000 0.05817 0.05867 -3.06963 D26 3.10702 -0.00004 0.00000 0.05427 0.05414 -3.12202 D27 -0.92856 -0.00004 0.00000 0.04799 0.04797 -0.88059 D28 1.10946 -0.00006 0.00000 0.04976 0.04971 1.15917 D29 0.01289 0.00002 0.00000 -0.15744 -0.15749 -0.14460 D30 2.11186 -0.00002 0.00000 -0.17230 -0.17245 1.93940 D31 -2.15280 -0.00003 0.00000 -0.17570 -0.17527 -2.32808 D32 -2.08289 0.00004 0.00000 -0.17163 -0.17154 -2.25444 D33 0.01607 -0.00001 0.00000 -0.18648 -0.18651 -0.17044 D34 2.03459 -0.00001 0.00000 -0.18988 -0.18932 1.84527 D35 2.18198 0.00002 0.00000 -0.17557 -0.17603 2.00595 D36 -2.00224 -0.00002 0.00000 -0.19042 -0.19099 -2.19324 D37 0.01628 -0.00003 0.00000 -0.19382 -0.19381 -0.17753 D38 0.54029 -0.00001 0.00000 0.12710 0.12737 0.66766 D39 -3.01458 -0.00002 0.00000 0.09058 0.09105 -2.92353 D40 -1.56939 0.00003 0.00000 0.13859 0.13891 -1.43048 D41 1.15893 0.00001 0.00000 0.10207 0.10259 1.26152 D42 2.71421 0.00003 0.00000 0.13797 0.13772 2.85194 D43 -0.84065 0.00001 0.00000 0.10145 0.10140 -0.73925 D44 -0.58045 0.00000 0.00000 -0.02606 -0.02479 -0.60524 D45 2.81210 -0.00003 0.00000 -0.02624 -0.02567 2.78643 D46 2.98678 0.00001 0.00000 0.01138 0.01229 2.99908 D47 0.09614 -0.00002 0.00000 0.01120 0.01141 0.10755 D48 1.78094 -0.00002 0.00000 -0.05464 -0.05460 1.72633 D49 -1.91515 0.00005 0.00000 -0.05704 -0.05705 -1.97220 D50 0.01106 -0.00011 0.00000 -0.03000 -0.03003 -0.01897 D51 2.59815 -0.00005 0.00000 -0.03240 -0.03247 2.56568 D52 -2.58658 -0.00001 0.00000 -0.03258 -0.03252 -2.61911 D53 0.00051 0.00005 0.00000 -0.03498 -0.03497 -0.03446 D54 2.15310 0.00018 0.00000 0.06576 0.06568 2.21878 D55 0.18257 -0.00005 0.00000 0.05376 0.05363 0.23620 D56 -2.48149 0.00005 0.00000 0.05259 0.05258 -2.42892 D57 1.79072 -0.00001 0.00000 -0.05646 -0.05654 1.73418 D58 -2.36918 -0.00001 0.00000 -0.05359 -0.05357 -2.42275 D59 -0.29443 0.00002 0.00000 -0.05343 -0.05347 -0.34790 D60 -1.78984 0.00001 0.00000 0.03370 0.03372 -1.75612 D61 2.36965 0.00001 0.00000 0.03061 0.03053 2.40018 D62 0.29486 0.00000 0.00000 0.03175 0.03171 0.32657 D63 -0.18345 -0.00003 0.00000 0.00165 0.00172 -0.18173 D64 2.47056 0.00003 0.00000 -0.00215 -0.00213 2.46843 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.327472 0.001800 NO RMS Displacement 0.076287 0.001200 NO Predicted change in Energy=-2.118450D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850918 -0.732883 1.514662 2 6 0 1.153431 -1.374749 0.330700 3 6 0 2.096644 -0.761801 -0.684014 4 6 0 2.141735 0.792504 -0.573424 5 6 0 1.100203 1.354454 0.371012 6 6 0 0.807955 0.676113 1.539866 7 1 0 0.430579 -1.293056 2.346526 8 1 0 1.024875 -2.455231 0.285733 9 1 0 3.100669 -1.178330 -0.526673 10 1 0 3.127982 1.092915 -0.192402 11 1 0 0.943775 2.430971 0.329363 12 1 0 0.334397 1.191313 2.371255 13 6 0 -0.727185 -0.712980 -0.810435 14 6 0 -2.562955 0.051005 0.219682 15 6 0 -0.704819 0.669561 -0.867809 16 1 0 -0.437465 -1.406949 -1.587223 17 1 0 -3.442217 0.016936 -0.448309 18 1 0 -2.873947 0.111032 1.265650 19 1 0 -0.376693 1.280431 -1.698181 20 8 0 -1.765789 -1.108263 0.027559 21 8 0 -1.756370 1.174147 -0.103324 22 1 0 2.057982 1.256479 -1.564481 23 1 0 1.811203 -1.073618 -1.698333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380316 0.000000 3 C 2.527221 1.514925 0.000000 4 C 2.890176 2.547778 1.558887 0.000000 5 C 2.393127 2.730020 2.566030 1.514113 0.000000 6 C 1.409876 2.405717 2.945159 2.501702 1.382670 7 H 1.087418 2.143069 3.498882 3.975391 3.370514 8 H 2.122972 1.089031 2.226387 3.540242 3.811384 9 H 3.070317 2.136680 1.098325 2.192242 3.350029 10 H 3.381216 3.203413 2.178374 1.099139 2.120784 11 H 3.379872 3.811492 3.542575 2.221420 1.088620 12 H 2.168658 3.379255 4.031729 3.478026 2.148034 13 C 2.810139 2.297138 2.827079 3.248593 3.001574 14 C 3.734433 3.982038 4.815515 4.828349 3.891093 15 C 3.172276 3.011432 3.151313 2.864375 2.293874 16 H 3.425783 2.492070 2.766534 3.538030 3.718125 17 H 4.779801 4.864527 5.598300 5.638943 4.805602 18 H 3.827378 4.393342 5.410157 5.385505 4.259148 19 H 3.985326 3.675271 3.364021 2.801005 2.543277 20 O 3.033074 2.946990 3.942684 4.386666 3.794317 21 O 3.612838 3.892582 4.350955 3.944854 2.901295 22 H 3.859493 3.366495 2.202311 1.097489 2.161729 23 H 3.370695 2.154140 1.098886 2.203879 3.268524 6 7 8 9 10 6 C 0.000000 7 H 2.161190 0.000000 8 H 3.380121 2.439407 0.000000 9 H 3.600844 3.924005 2.568930 0.000000 10 H 2.925235 4.406246 4.152230 2.295874 0.000000 11 H 2.136187 4.266228 4.887070 4.290925 2.614076 12 H 1.086691 2.486354 4.257164 4.654617 3.792906 13 C 3.132115 3.412229 2.703098 3.866463 4.301805 14 C 3.673783 3.910399 4.376997 5.843368 5.800186 15 C 2.843488 3.933567 3.753242 4.244150 3.914813 16 H 3.958397 4.029994 2.597171 3.700733 4.572446 17 H 4.738282 4.952346 5.158036 6.651628 6.662637 18 H 3.735092 3.749620 4.769355 6.369529 6.254051 19 H 3.500505 4.861500 4.455949 4.417010 3.819067 20 O 3.477819 3.199342 3.109466 4.898417 5.370527 21 O 3.086078 4.107506 4.589017 5.413335 4.885839 22 H 3.396523 4.944144 4.274037 2.844738 1.747643 23 H 3.814971 4.279622 2.542378 1.745415 2.948831 11 12 13 14 15 11 H 0.000000 12 H 2.465242 0.000000 13 C 3.738405 3.856999 0.000000 14 C 4.239508 3.784736 2.239389 0.000000 15 C 2.693260 3.441472 1.383912 2.240071 0.000000 16 H 4.506746 4.797530 1.081171 3.147736 2.213805 17 H 5.066484 4.857151 2.834662 1.104750 2.845215 18 H 4.564401 3.561297 3.098017 1.092872 3.093334 19 H 2.679237 4.132058 2.210119 3.157440 1.081825 20 O 4.467550 3.897659 1.391826 1.419961 2.255660 21 O 3.009587 3.239621 2.262846 1.419986 1.394562 22 H 2.491492 4.297094 3.493495 5.097987 2.909105 23 H 4.140789 4.885941 2.713271 4.906814 3.171563 16 17 18 19 20 16 H 0.000000 17 H 3.514699 0.000000 18 H 4.047171 1.808160 0.000000 19 H 2.690357 3.543450 4.048217 0.000000 20 O 2.112150 2.074352 2.060962 3.257856 0.000000 21 O 3.256305 2.073699 2.062348 2.111486 2.286179 22 H 3.649880 5.747564 5.800484 2.438461 4.769468 23 H 2.275953 5.509110 5.669146 3.213789 3.971747 21 22 23 21 O 0.000000 22 H 4.085467 0.000000 23 H 4.508224 2.346949 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 -0.849011 0.763864 1.428929 2 6 0 -1.146935 1.367952 0.224109 3 6 0 -2.068849 0.712847 -0.783815 4 6 0 -2.092202 -0.838293 -0.630364 5 6 0 -1.053734 -1.357960 0.341267 6 6 0 -0.785466 -0.643077 1.493981 7 1 0 -0.446923 1.353222 2.249575 8 1 0 -1.033886 2.448592 0.150446 9 1 0 -3.080735 1.118325 -0.649679 10 1 0 -3.078339 -1.142916 -0.252413 11 1 0 -0.880882 -2.432725 0.331507 12 1 0 -0.314221 -1.127761 2.344808 13 6 0 0.756694 0.703320 -0.876484 14 6 0 2.591236 -0.003869 0.195527 15 6 0 0.755509 -0.680461 -0.895459 16 1 0 0.465956 1.370985 -1.675624 17 1 0 3.477760 0.024956 -0.463045 18 1 0 2.890649 -0.030113 1.246256 19 1 0 0.446352 -1.319052 -1.712141 20 8 0 1.779306 1.137408 -0.038025 21 8 0 1.805279 -1.147637 -0.105185 22 1 0 -1.989826 -1.328284 -1.607046 23 1 0 -1.776046 1.000670 -1.803116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9596045 1.0007100 0.9288680 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6885801999 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoTSDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 0.016145 0.000355 -0.004443 Ang= 1.92 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490249047 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154443 0.001091268 0.004895806 2 6 -0.000830361 -0.001938351 -0.000994108 3 6 -0.002567094 0.001055624 0.000595877 4 6 0.002682311 -0.000660410 -0.001157318 5 6 0.000425650 0.000201047 -0.000686265 6 6 -0.000942853 0.000199505 -0.001336372 7 1 -0.000189449 -0.000525234 -0.000609876 8 1 0.000919728 -0.000174118 -0.001187719 9 1 0.000329498 0.001145353 0.000380896 10 1 0.000095628 0.000125566 -0.000198987 11 1 -0.000060711 0.000040832 -0.000273002 12 1 -0.000043050 -0.000204909 0.000337164 13 6 0.000236585 -0.000469143 -0.000191721 14 6 -0.000292935 0.000345286 -0.000015796 15 6 0.001106692 0.000752711 0.000541423 16 1 -0.000071383 -0.000034680 -0.000264314 17 1 -0.000102035 0.000010583 0.000167539 18 1 -0.000052112 -0.000076956 0.000238460 19 1 -0.000008169 0.000171705 0.000275945 20 8 -0.000237103 -0.000249010 -0.000316269 21 8 -0.000265355 -0.000284190 -0.000014298 22 1 -0.000482819 -0.000126730 -0.000062211 23 1 0.000194894 -0.000395751 -0.000124857 ------------------------------------------------------------------- Cartesian Forces: Max 0.004895806 RMS 0.000929508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002625904 RMS 0.000639959 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12238 0.00078 0.00282 0.00483 0.00989 Eigenvalues --- 0.01427 0.01582 0.01914 0.02361 0.02544 Eigenvalues --- 0.02796 0.03347 0.03469 0.03631 0.04192 Eigenvalues --- 0.04611 0.04853 0.04973 0.05881 0.06726 Eigenvalues --- 0.07461 0.08460 0.08519 0.08794 0.09475 Eigenvalues --- 0.09570 0.10169 0.10632 0.11004 0.11225 Eigenvalues --- 0.11557 0.12280 0.12781 0.14445 0.17043 Eigenvalues --- 0.18255 0.20595 0.20752 0.25343 0.26987 Eigenvalues --- 0.28163 0.30379 0.31223 0.31625 0.32155 Eigenvalues --- 0.32423 0.32789 0.33175 0.33412 0.33630 Eigenvalues --- 0.34111 0.34422 0.34595 0.35092 0.35688 Eigenvalues --- 0.35930 0.37780 0.40983 0.46295 0.50740 Eigenvalues --- 0.58221 0.60487 0.63545 Eigenvectors required to have negative eigenvalues: R6 D17 D38 D3 D44 1 -0.51902 -0.24266 0.20371 0.19923 -0.19175 D18 A9 R16 D51 D19 1 -0.16485 0.16122 0.16083 -0.15936 -0.15907 RFO step: Lambda0=5.444921266D-05 Lambda=-6.10690915D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04157580 RMS(Int)= 0.00096856 Iteration 2 RMS(Cart)= 0.00145965 RMS(Int)= 0.00017387 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00017387 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60842 0.00263 0.00000 0.00427 0.00431 2.61273 R2 2.66428 0.00101 0.00000 0.00307 0.00314 2.66742 R3 2.05492 -0.00012 0.00000 -0.00074 -0.00074 2.05419 R4 2.86279 0.00007 0.00000 -0.00030 -0.00033 2.86247 R5 2.05797 0.00011 0.00000 -0.00004 -0.00004 2.05793 R6 4.34096 -0.00041 0.00000 0.02010 0.02010 4.36106 R7 2.94587 -0.00153 0.00000 -0.00413 -0.00421 2.94166 R8 2.07553 -0.00008 0.00000 0.00066 0.00066 2.07619 R9 2.07659 0.00018 0.00000 -0.00035 -0.00035 2.07624 R10 2.86126 0.00034 0.00000 0.00152 0.00149 2.86275 R11 2.07707 0.00005 0.00000 -0.00068 -0.00068 2.07640 R12 2.07395 0.00004 0.00000 0.00096 0.00096 2.07492 R13 2.61287 0.00167 0.00000 0.00077 0.00079 2.61366 R14 2.05719 0.00006 0.00000 0.00044 0.00044 2.05764 R15 2.05355 0.00018 0.00000 0.00080 0.00080 2.05435 R16 2.61521 0.00074 0.00000 -0.00083 -0.00083 2.61438 R17 2.04312 0.00019 0.00000 0.00016 0.00016 2.04328 R18 2.63017 0.00029 0.00000 0.00051 0.00048 2.63065 R19 2.08768 -0.00002 0.00000 -0.00040 -0.00040 2.08728 R20 2.06523 0.00024 0.00000 0.00120 0.00120 2.06642 R21 2.68334 0.00025 0.00000 0.00144 0.00141 2.68474 R22 2.68338 0.00010 0.00000 0.00054 0.00056 2.68394 R23 2.04435 -0.00012 0.00000 -0.00065 -0.00065 2.04370 R24 2.63534 0.00042 0.00000 -0.00161 -0.00157 2.63377 A1 2.07915 -0.00212 0.00000 -0.00954 -0.00965 2.06950 A2 2.09594 0.00019 0.00000 -0.00169 -0.00166 2.09428 A3 2.08216 0.00181 0.00000 0.00958 0.00967 2.09182 A4 2.12097 -0.00002 0.00000 -0.00775 -0.00799 2.11298 A5 2.06112 0.00098 0.00000 0.01650 0.01647 2.07758 A6 1.68375 -0.00077 0.00000 0.00811 0.00822 1.69197 A7 2.03451 -0.00090 0.00000 -0.01364 -0.01347 2.02103 A8 1.63125 -0.00018 0.00000 0.00124 0.00118 1.63243 A9 1.74028 0.00080 0.00000 0.00238 0.00229 1.74256 A10 1.95402 0.00212 0.00000 0.01664 0.01584 1.96986 A11 1.89627 -0.00033 0.00000 -0.00625 -0.00596 1.89032 A12 1.91955 -0.00061 0.00000 0.00035 0.00050 1.92005 A13 1.91933 -0.00107 0.00000 -0.01558 -0.01519 1.90414 A14 1.93469 -0.00069 0.00000 0.00276 0.00277 1.93746 A15 1.83596 0.00046 0.00000 0.00069 0.00057 1.83654 A16 1.97621 -0.00154 0.00000 -0.00737 -0.00821 1.96801 A17 1.89976 0.00054 0.00000 0.00461 0.00497 1.90472 A18 1.93398 0.00033 0.00000 0.00282 0.00289 1.93686 A19 1.87503 0.00075 0.00000 0.00652 0.00679 1.88183 A20 1.93250 0.00019 0.00000 -0.00623 -0.00597 1.92652 A21 1.84000 -0.00013 0.00000 0.00062 0.00050 1.84051 A22 2.08359 0.00075 0.00000 0.01602 0.01548 2.09907 A23 2.02862 -0.00052 0.00000 -0.00305 -0.00285 2.02577 A24 2.07958 -0.00010 0.00000 -0.00196 -0.00199 2.07759 A25 2.05866 0.00088 0.00000 0.00975 0.00962 2.06828 A26 2.09527 -0.00078 0.00000 -0.00567 -0.00554 2.08974 A27 2.10165 -0.00001 0.00000 -0.00314 -0.00309 2.09856 A28 1.87042 -0.00162 0.00000 -0.00631 -0.00627 1.86416 A29 1.52340 0.00070 0.00000 0.01346 0.01345 1.53685 A30 1.80288 0.00074 0.00000 -0.00908 -0.00904 1.79383 A31 2.22322 0.00038 0.00000 -0.00015 -0.00012 2.22310 A32 1.89731 -0.00003 0.00000 0.00373 0.00360 1.90091 A33 2.03784 -0.00020 0.00000 -0.00358 -0.00351 2.03433 A34 1.93255 -0.00009 0.00000 -0.00209 -0.00209 1.93046 A35 1.91753 0.00020 0.00000 0.00025 0.00028 1.91781 A36 1.91658 0.00023 0.00000 0.00118 0.00124 1.91782 A37 1.91144 -0.00006 0.00000 -0.00003 0.00002 1.91146 A38 1.91336 0.00005 0.00000 -0.00035 -0.00032 1.91304 A39 1.87138 -0.00033 0.00000 0.00114 0.00097 1.87234 A40 2.21534 0.00047 0.00000 0.00351 0.00354 2.21888 A41 1.90345 -0.00046 0.00000 -0.00148 -0.00158 1.90187 A42 2.03216 -0.00005 0.00000 -0.00080 -0.00075 2.03140 A43 1.84266 0.00024 0.00000 0.00436 0.00406 1.84672 A44 1.84089 0.00051 0.00000 0.00574 0.00562 1.84651 D1 0.56758 -0.00021 0.00000 0.00484 0.00452 0.57210 D2 -2.97115 -0.00024 0.00000 -0.01195 -0.01240 -2.98355 D3 -1.14460 0.00049 0.00000 -0.00023 -0.00042 -1.14502 D4 -2.81839 -0.00050 0.00000 -0.00148 -0.00154 -2.81994 D5 -0.07393 -0.00053 0.00000 -0.01828 -0.01846 -0.09239 D6 1.75262 0.00020 0.00000 -0.00656 -0.00648 1.74613 D7 -0.02223 -0.00067 0.00000 0.00768 0.00766 -0.01457 D8 2.87024 -0.00029 0.00000 0.01145 0.01168 2.88192 D9 -2.92140 -0.00016 0.00000 0.01552 0.01532 -2.90608 D10 -0.02893 0.00022 0.00000 0.01929 0.01934 -0.00959 D11 -0.44487 0.00014 0.00000 -0.05284 -0.05300 -0.49787 D12 1.67827 -0.00007 0.00000 -0.06594 -0.06602 1.61225 D13 -2.60395 -0.00003 0.00000 -0.06839 -0.06837 -2.67232 D14 3.08813 -0.00023 0.00000 -0.04276 -0.04303 3.04510 D15 -1.07191 -0.00044 0.00000 -0.05587 -0.05605 -1.12796 D16 0.92905 -0.00040 0.00000 -0.05832 -0.05840 0.87065 D17 1.29634 -0.00089 0.00000 -0.04373 -0.04389 1.25245 D18 -2.86370 -0.00110 0.00000 -0.05684 -0.05691 -2.92061 D19 -0.86274 -0.00106 0.00000 -0.05929 -0.05925 -0.92199 D20 1.06650 -0.00095 0.00000 -0.04322 -0.04334 1.02317 D21 -2.97525 -0.00060 0.00000 -0.03975 -0.03984 -3.01509 D22 -0.93549 -0.00059 0.00000 -0.04080 -0.04088 -0.97637 D23 -1.06764 -0.00079 0.00000 -0.03672 -0.03662 -1.10425 D24 1.17380 -0.00044 0.00000 -0.03325 -0.03312 1.14067 D25 -3.06963 -0.00044 0.00000 -0.03429 -0.03417 -3.10380 D26 -3.12202 0.00005 0.00000 -0.02337 -0.02341 3.13776 D27 -0.88059 0.00040 0.00000 -0.01990 -0.01991 -0.90050 D28 1.15917 0.00040 0.00000 -0.02094 -0.02096 1.13821 D29 -0.14460 -0.00043 0.00000 0.07676 0.07670 -0.06790 D30 1.93940 -0.00009 0.00000 0.08346 0.08342 2.02283 D31 -2.32808 0.00025 0.00000 0.08847 0.08859 -2.23949 D32 -2.25444 -0.00068 0.00000 0.08433 0.08431 -2.17013 D33 -0.17044 -0.00034 0.00000 0.09102 0.09103 -0.07941 D34 1.84527 -0.00001 0.00000 0.09604 0.09620 1.94147 D35 2.00595 -0.00019 0.00000 0.09120 0.09105 2.09700 D36 -2.19324 0.00015 0.00000 0.09790 0.09778 -2.09546 D37 -0.17753 0.00048 0.00000 0.10291 0.10294 -0.07458 D38 0.66766 0.00009 0.00000 -0.06761 -0.06740 0.60026 D39 -2.92353 0.00036 0.00000 -0.04285 -0.04260 -2.96612 D40 -1.43048 -0.00015 0.00000 -0.07328 -0.07315 -1.50363 D41 1.26152 0.00013 0.00000 -0.04852 -0.04835 1.21317 D42 2.85194 -0.00051 0.00000 -0.07443 -0.07443 2.77751 D43 -0.73925 -0.00023 0.00000 -0.04967 -0.04963 -0.78888 D44 -0.60524 0.00021 0.00000 0.01825 0.01873 -0.58650 D45 2.78643 -0.00006 0.00000 0.01484 0.01504 2.80146 D46 2.99908 0.00003 0.00000 -0.00714 -0.00676 2.99231 D47 0.10755 -0.00024 0.00000 -0.01056 -0.01046 0.09710 D48 1.72633 -0.00013 0.00000 0.03065 0.03067 1.75700 D49 -1.97220 -0.00026 0.00000 0.03245 0.03244 -1.93976 D50 -0.01897 0.00012 0.00000 0.01797 0.01796 -0.00101 D51 2.56568 -0.00001 0.00000 0.01977 0.01974 2.58541 D52 -2.61911 -0.00007 0.00000 0.01887 0.01890 -2.60021 D53 -0.03446 -0.00021 0.00000 0.02067 0.02067 -0.01379 D54 2.21878 -0.00123 0.00000 -0.04520 -0.04524 2.17355 D55 0.23620 0.00027 0.00000 -0.03528 -0.03534 0.20086 D56 -2.42892 -0.00010 0.00000 -0.03538 -0.03540 -2.46431 D57 1.73418 0.00002 0.00000 0.03990 0.03985 1.77404 D58 -2.42275 -0.00001 0.00000 0.03745 0.03745 -2.38530 D59 -0.34790 -0.00018 0.00000 0.03767 0.03764 -0.31026 D60 -1.75612 -0.00008 0.00000 -0.02634 -0.02632 -1.78244 D61 2.40018 -0.00015 0.00000 -0.02428 -0.02431 2.37587 D62 0.32657 0.00009 0.00000 -0.02471 -0.02472 0.30185 D63 -0.18173 0.00005 0.00000 0.00255 0.00259 -0.17914 D64 2.46843 0.00013 0.00000 0.00573 0.00574 2.47417 Item Value Threshold Converged? Maximum Force 0.002626 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.173685 0.001800 NO RMS Displacement 0.041654 0.001200 NO Predicted change in Energy=-3.246295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830154 -0.730316 1.522961 2 6 0 1.135452 -1.377489 0.339940 3 6 0 2.105309 -0.772720 -0.654098 4 6 0 2.134959 0.782736 -0.600525 5 6 0 1.119985 1.355236 0.367460 6 6 0 0.813158 0.681064 1.535488 7 1 0 0.386781 -1.284118 2.346583 8 1 0 1.006704 -2.457175 0.279614 9 1 0 3.110102 -1.159200 -0.434763 10 1 0 3.131730 1.113003 -0.276961 11 1 0 0.974175 2.433475 0.325688 12 1 0 0.348268 1.207325 2.365393 13 6 0 -0.724776 -0.691809 -0.841249 14 6 0 -2.561732 0.030336 0.225516 15 6 0 -0.705853 0.691508 -0.849658 16 1 0 -0.419329 -1.357246 -1.636871 17 1 0 -3.457787 0.030193 -0.420312 18 1 0 -2.847917 0.044615 1.280811 19 1 0 -0.380613 1.335075 -1.655661 20 8 0 -1.776236 -1.123834 -0.037712 21 8 0 -1.756790 1.163744 -0.065433 22 1 0 1.994533 1.213195 -1.600818 23 1 0 1.874631 -1.127597 -1.667995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382599 0.000000 3 C 2.523371 1.514753 0.000000 4 C 2.915653 2.559309 1.556661 0.000000 5 C 2.401814 2.732907 2.557859 1.514900 0.000000 6 C 1.411537 2.402259 2.928724 2.513970 1.383090 7 H 1.087028 2.143792 3.495562 4.001682 3.379453 8 H 2.135211 1.089008 2.217236 3.541840 3.815106 9 H 3.035587 2.132383 1.098674 2.179334 3.305528 10 H 3.454678 3.250884 2.179846 1.098782 2.126282 11 H 3.385820 3.814402 3.538238 2.220412 1.088855 12 H 2.167108 3.376890 4.015606 3.488439 2.146895 13 C 2.829978 2.307772 2.837420 3.226503 3.009072 14 C 3.710370 3.957807 4.816626 4.827770 3.915425 15 C 3.163893 3.014348 3.175663 2.853174 2.292508 16 H 3.455255 2.515062 2.771518 3.489689 3.707343 17 H 4.768765 4.863887 5.625598 5.646026 4.830354 18 H 3.766611 4.332995 5.380181 5.377109 4.277404 19 H 3.979376 3.693086 3.409654 2.783253 2.518972 20 O 3.063303 2.947014 3.945834 4.387393 3.833804 21 O 3.578090 3.871337 4.360301 3.946796 2.915458 22 H 3.858887 3.349060 2.202819 1.097999 2.158501 23 H 3.380971 2.154213 1.098699 2.203778 3.298034 6 7 8 9 10 6 C 0.000000 7 H 2.168320 0.000000 8 H 3.385738 2.456162 0.000000 9 H 3.541809 3.894608 2.572811 0.000000 10 H 2.974444 4.490426 4.191860 2.277779 0.000000 11 H 2.135529 4.271949 4.890976 4.248268 2.600361 12 H 1.087114 2.491812 4.267619 4.590102 3.839087 13 C 3.146252 3.427632 2.714936 3.884582 4.295161 14 C 3.678228 3.862699 4.350217 5.832724 5.817230 15 C 2.827795 3.913170 3.757967 4.261311 3.902907 16 H 3.967064 4.064858 2.629892 3.733788 4.534480 17 H 4.742337 4.915671 5.158351 6.674731 6.679428 18 H 3.724701 3.655772 4.703132 6.315881 6.270908 19 H 3.469330 4.844277 4.477846 4.460616 3.779773 20 O 3.526695 3.223227 3.102137 4.902571 5.398964 21 O 3.066033 4.050276 4.568043 5.405470 4.893357 22 H 3.393409 4.939981 4.240690 2.869222 1.748100 23 H 3.828875 4.284278 2.512819 1.745924 2.921569 11 12 13 14 15 11 H 0.000000 12 H 2.460812 0.000000 13 C 3.743738 3.878232 0.000000 14 C 4.276418 3.799010 2.243633 0.000000 15 C 2.690424 3.422541 1.383472 2.244423 0.000000 16 H 4.490329 4.815013 1.081258 3.159709 2.213413 17 H 5.096525 4.861260 2.857940 1.104539 2.862659 18 H 4.607310 3.569848 3.090822 1.093505 3.089629 19 H 2.639636 4.088577 2.211329 3.162033 1.081481 20 O 4.511238 3.965190 1.392079 1.420705 2.258416 21 O 3.036999 3.215910 2.260535 1.420280 1.393730 22 H 2.498327 4.294304 3.405970 5.049179 2.851049 23 H 4.179333 4.904066 2.762307 4.960596 3.261551 16 17 18 19 20 16 H 0.000000 17 H 3.554888 0.000000 18 H 4.046742 1.807198 0.000000 19 H 2.692665 3.563398 4.046695 0.000000 20 O 2.110211 2.075036 2.062104 3.257569 0.000000 21 O 3.257853 2.074673 2.062857 2.109986 2.287828 22 H 3.526358 5.702708 5.754884 2.378904 4.703585 23 H 2.305636 5.597488 5.689639 3.339316 3.998333 21 22 23 21 O 0.000000 22 H 4.053674 0.000000 23 H 4.583194 2.344824 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 -0.826785 0.733460 1.455035 2 6 0 -1.123262 1.370287 0.264182 3 6 0 -2.074915 0.750193 -0.737975 4 6 0 -2.090735 -0.805106 -0.674819 5 6 0 -1.082671 -1.361945 0.309387 6 6 0 -0.796793 -0.677591 1.476808 7 1 0 -0.398943 1.296571 2.280558 8 1 0 -1.003839 2.450736 0.198555 9 1 0 -3.085935 1.128581 -0.533660 10 1 0 -3.088358 -1.142688 -0.361597 11 1 0 -0.926305 -2.439007 0.276339 12 1 0 -0.337448 -1.194233 2.315795 13 6 0 0.757923 0.694714 -0.889315 14 6 0 2.588026 -0.003413 0.204864 15 6 0 0.752001 -0.688746 -0.889103 16 1 0 0.456275 1.352237 -1.692926 17 1 0 3.492059 0.001094 -0.429732 18 1 0 2.861093 -0.008368 1.263714 19 1 0 0.442894 -1.340395 -1.694961 20 8 0 1.795165 1.141645 -0.075517 21 8 0 1.797390 -1.146143 -0.088833 22 1 0 -1.933786 -1.240504 -1.670508 23 1 0 -1.834875 1.100843 -1.751170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547759 0.9995377 0.9277270 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2594205836 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoTSDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.008452 -0.000492 0.002972 Ang= -1.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490550336 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163675 0.000090876 -0.000166262 2 6 0.000077155 0.000115144 -0.000251598 3 6 0.000282064 -0.000339283 -0.000159545 4 6 -0.000205762 0.000152893 0.000342137 5 6 -0.000154459 -0.000056017 -0.000010910 6 6 0.000090672 -0.000064729 0.000279223 7 1 -0.000074930 0.000128617 0.000067739 8 1 -0.000099074 0.000017348 0.000071470 9 1 -0.000054858 -0.000141400 0.000087945 10 1 0.000015626 0.000092731 -0.000134707 11 1 0.000031931 -0.000006356 0.000065170 12 1 0.000043247 0.000038009 -0.000046088 13 6 -0.000053765 -0.000016947 -0.000047107 14 6 0.000033195 0.000043589 -0.000024585 15 6 0.000100197 0.000095440 -0.000089895 16 1 0.000005786 -0.000008545 -0.000026660 17 1 -0.000021244 -0.000001050 0.000024612 18 1 -0.000001281 0.000001873 0.000011718 19 1 -0.000058381 -0.000003489 -0.000047334 20 8 0.000010626 -0.000020480 -0.000045053 21 8 -0.000086346 -0.000041924 0.000064160 22 1 -0.000153796 -0.000036677 0.000023131 23 1 0.000109722 -0.000039618 0.000012440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342137 RMS 0.000112620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368435 RMS 0.000092584 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12120 0.00052 0.00311 0.00491 0.00909 Eigenvalues --- 0.01428 0.01585 0.01905 0.02354 0.02530 Eigenvalues --- 0.02799 0.03315 0.03458 0.03634 0.04181 Eigenvalues --- 0.04613 0.04848 0.04985 0.05869 0.06712 Eigenvalues --- 0.07470 0.08461 0.08521 0.08809 0.09488 Eigenvalues --- 0.09586 0.10153 0.10624 0.11011 0.11239 Eigenvalues --- 0.11565 0.12280 0.12792 0.14434 0.17129 Eigenvalues --- 0.18284 0.20669 0.20876 0.25394 0.27034 Eigenvalues --- 0.28181 0.30422 0.31260 0.31711 0.32156 Eigenvalues --- 0.32423 0.32790 0.33176 0.33457 0.33639 Eigenvalues --- 0.34116 0.34424 0.34598 0.35121 0.35689 Eigenvalues --- 0.35931 0.37794 0.41034 0.46441 0.50842 Eigenvalues --- 0.58259 0.60522 0.63530 Eigenvectors required to have negative eigenvalues: R6 D17 D38 D3 D44 1 -0.50859 -0.24565 0.20528 0.19935 -0.19624 D18 A9 R16 D45 D19 1 -0.16587 0.16202 0.16129 -0.16040 -0.16017 RFO step: Lambda0=1.206809351D-07 Lambda=-1.11491605D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03986652 RMS(Int)= 0.00087154 Iteration 2 RMS(Cart)= 0.00113833 RMS(Int)= 0.00020271 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00020271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61273 0.00018 0.00000 0.00069 0.00074 2.61348 R2 2.66742 -0.00019 0.00000 -0.00105 -0.00081 2.66661 R3 2.05419 0.00002 0.00000 0.00043 0.00043 2.05461 R4 2.86247 -0.00014 0.00000 -0.00087 -0.00102 2.86145 R5 2.05793 -0.00001 0.00000 -0.00025 -0.00025 2.05767 R6 4.36106 0.00017 0.00000 -0.00098 -0.00098 4.36007 R7 2.94166 0.00032 0.00000 0.00493 0.00468 2.94635 R8 2.07619 0.00002 0.00000 0.00014 0.00014 2.07633 R9 2.07624 -0.00002 0.00000 -0.00111 -0.00111 2.07513 R10 2.86275 -0.00003 0.00000 -0.00060 -0.00063 2.86211 R11 2.07640 0.00000 0.00000 -0.00014 -0.00014 2.07626 R12 2.07492 -0.00002 0.00000 0.00077 0.00077 2.07569 R13 2.61366 -0.00018 0.00000 -0.00087 -0.00069 2.61297 R14 2.05764 -0.00001 0.00000 0.00014 0.00014 2.05778 R15 2.05435 -0.00003 0.00000 -0.00047 -0.00047 2.05388 R16 2.61438 0.00009 0.00000 -0.00005 -0.00007 2.61432 R17 2.04328 0.00003 0.00000 0.00025 0.00025 2.04353 R18 2.63065 -0.00002 0.00000 0.00116 0.00115 2.63180 R19 2.08728 0.00000 0.00000 0.00004 0.00004 2.08732 R20 2.06642 0.00001 0.00000 0.00031 0.00031 2.06674 R21 2.68474 0.00002 0.00000 -0.00007 -0.00007 2.68468 R22 2.68394 -0.00004 0.00000 -0.00032 -0.00030 2.68364 R23 2.04370 0.00002 0.00000 0.00006 0.00006 2.04376 R24 2.63377 0.00008 0.00000 -0.00109 -0.00109 2.63268 A1 2.06950 0.00024 0.00000 0.00255 0.00215 2.07165 A2 2.09428 0.00006 0.00000 0.00414 0.00434 2.09863 A3 2.09182 -0.00030 0.00000 -0.00642 -0.00622 2.08560 A4 2.11298 0.00002 0.00000 -0.00826 -0.00876 2.10422 A5 2.07758 -0.00009 0.00000 -0.00351 -0.00332 2.07426 A6 1.69197 0.00017 0.00000 0.00653 0.00660 1.69858 A7 2.02103 0.00006 0.00000 0.00664 0.00684 2.02787 A8 1.63243 -0.00010 0.00000 0.01433 0.01439 1.64683 A9 1.74256 -0.00004 0.00000 -0.00829 -0.00837 1.73419 A10 1.96986 -0.00037 0.00000 -0.00402 -0.00523 1.96463 A11 1.89032 0.00008 0.00000 -0.00592 -0.00556 1.88476 A12 1.92005 0.00006 0.00000 0.00365 0.00405 1.92410 A13 1.90414 0.00019 0.00000 0.00640 0.00669 1.91083 A14 1.93746 0.00014 0.00000 -0.00255 -0.00213 1.93533 A15 1.83654 -0.00008 0.00000 0.00287 0.00269 1.83922 A16 1.96801 0.00026 0.00000 0.00522 0.00410 1.97211 A17 1.90472 0.00001 0.00000 0.00137 0.00158 1.90631 A18 1.93686 -0.00011 0.00000 -0.00264 -0.00227 1.93460 A19 1.88183 -0.00014 0.00000 0.00526 0.00559 1.88741 A20 1.92652 -0.00006 0.00000 -0.00642 -0.00606 1.92046 A21 1.84051 0.00003 0.00000 -0.00298 -0.00312 1.83739 A22 2.09907 -0.00004 0.00000 0.00790 0.00739 2.10646 A23 2.02577 0.00003 0.00000 -0.00357 -0.00333 2.02243 A24 2.07759 -0.00002 0.00000 -0.00111 -0.00087 2.07672 A25 2.06828 -0.00018 0.00000 -0.00224 -0.00252 2.06576 A26 2.08974 0.00015 0.00000 0.00300 0.00314 2.09287 A27 2.09856 0.00001 0.00000 -0.00273 -0.00262 2.09594 A28 1.86416 0.00014 0.00000 0.00301 0.00300 1.86716 A29 1.53685 -0.00002 0.00000 0.01010 0.01008 1.54693 A30 1.79383 -0.00008 0.00000 -0.01423 -0.01421 1.77962 A31 2.22310 -0.00003 0.00000 -0.00004 -0.00007 2.22304 A32 1.90091 0.00000 0.00000 0.00154 0.00152 1.90243 A33 2.03433 0.00001 0.00000 -0.00212 -0.00207 2.03226 A34 1.93046 -0.00001 0.00000 -0.00097 -0.00097 1.92949 A35 1.91781 0.00000 0.00000 -0.00002 -0.00002 1.91779 A36 1.91782 0.00000 0.00000 0.00083 0.00083 1.91865 A37 1.91146 0.00000 0.00000 0.00077 0.00077 1.91223 A38 1.91304 0.00000 0.00000 -0.00083 -0.00083 1.91221 A39 1.87234 0.00001 0.00000 0.00028 0.00027 1.87261 A40 2.21888 0.00001 0.00000 0.00109 0.00111 2.21998 A41 1.90187 -0.00005 0.00000 -0.00135 -0.00139 1.90048 A42 2.03140 0.00003 0.00000 0.00095 0.00097 2.03238 A43 1.84672 0.00002 0.00000 0.00035 0.00030 1.84702 A44 1.84651 0.00002 0.00000 0.00137 0.00135 1.84786 D1 0.57210 0.00007 0.00000 0.01025 0.01013 0.58223 D2 -2.98355 0.00005 0.00000 -0.00233 -0.00234 -2.98589 D3 -1.14502 0.00008 0.00000 -0.00909 -0.00911 -1.15413 D4 -2.81994 0.00003 0.00000 0.01051 0.01044 -2.80950 D5 -0.09239 0.00001 0.00000 -0.00207 -0.00204 -0.09443 D6 1.74613 0.00004 0.00000 -0.00883 -0.00881 1.73733 D7 -0.01457 0.00015 0.00000 0.02650 0.02654 0.01197 D8 2.88192 0.00004 0.00000 0.01721 0.01726 2.89919 D9 -2.90608 0.00013 0.00000 0.02469 0.02469 -2.88139 D10 -0.00959 0.00002 0.00000 0.01540 0.01542 0.00582 D11 -0.49787 -0.00009 0.00000 -0.07111 -0.07099 -0.56887 D12 1.61225 -0.00003 0.00000 -0.06969 -0.06971 1.54254 D13 -2.67232 -0.00005 0.00000 -0.06761 -0.06745 -2.73977 D14 3.04510 -0.00003 0.00000 -0.05677 -0.05668 2.98842 D15 -1.12796 0.00003 0.00000 -0.05535 -0.05540 -1.18336 D16 0.87065 0.00000 0.00000 -0.05326 -0.05314 0.81752 D17 1.25245 0.00006 0.00000 -0.05589 -0.05589 1.19656 D18 -2.92061 0.00012 0.00000 -0.05448 -0.05461 -2.97522 D19 -0.92199 0.00009 0.00000 -0.05239 -0.05235 -0.97434 D20 1.02317 0.00004 0.00000 -0.03738 -0.03757 0.98560 D21 -3.01509 0.00003 0.00000 -0.03319 -0.03333 -3.04842 D22 -0.97637 0.00003 0.00000 -0.03407 -0.03423 -1.01061 D23 -1.10425 0.00002 0.00000 -0.03254 -0.03241 -1.13667 D24 1.14067 0.00000 0.00000 -0.02835 -0.02817 1.11250 D25 -3.10380 0.00000 0.00000 -0.02923 -0.02908 -3.13287 D26 3.13776 -0.00001 0.00000 -0.04130 -0.04131 3.09645 D27 -0.90050 -0.00003 0.00000 -0.03711 -0.03707 -0.93757 D28 1.13821 -0.00003 0.00000 -0.03798 -0.03797 1.10024 D29 -0.06790 0.00013 0.00000 0.09104 0.09100 0.02310 D30 2.02283 0.00013 0.00000 0.10194 0.10180 2.12463 D31 -2.23949 0.00010 0.00000 0.09762 0.09767 -2.14182 D32 -2.17013 0.00014 0.00000 0.09670 0.09682 -2.07331 D33 -0.07941 0.00014 0.00000 0.10760 0.10762 0.02821 D34 1.94147 0.00011 0.00000 0.10328 0.10348 2.04495 D35 2.09700 0.00005 0.00000 0.09089 0.09081 2.18781 D36 -2.09546 0.00005 0.00000 0.10179 0.10161 -1.99385 D37 -0.07458 0.00002 0.00000 0.09747 0.09747 0.02289 D38 0.60026 0.00004 0.00000 -0.06221 -0.06231 0.53795 D39 -2.96612 -0.00001 0.00000 -0.05459 -0.05461 -3.02074 D40 -1.50363 -0.00004 0.00000 -0.07072 -0.07070 -1.57433 D41 1.21317 -0.00010 0.00000 -0.06310 -0.06300 1.15017 D42 2.77751 0.00004 0.00000 -0.06674 -0.06690 2.71060 D43 -0.78888 -0.00002 0.00000 -0.05911 -0.05921 -0.84808 D44 -0.58650 -0.00010 0.00000 0.00011 0.00025 -0.58626 D45 2.80146 -0.00001 0.00000 0.00862 0.00871 2.81017 D46 2.99231 -0.00005 0.00000 -0.00724 -0.00718 2.98513 D47 0.09710 0.00004 0.00000 0.00127 0.00128 0.09837 D48 1.75700 0.00007 0.00000 0.02848 0.02848 1.78549 D49 -1.93976 0.00006 0.00000 0.02998 0.02998 -1.90978 D50 -0.00101 0.00000 0.00000 0.01248 0.01248 0.01148 D51 2.58541 -0.00001 0.00000 0.01398 0.01398 2.59940 D52 -2.60021 0.00004 0.00000 0.01427 0.01427 -2.58593 D53 -0.01379 0.00003 0.00000 0.01577 0.01577 0.00199 D54 2.17355 0.00008 0.00000 -0.01841 -0.01841 2.15513 D55 0.20086 -0.00004 0.00000 -0.01574 -0.01575 0.18511 D56 -2.46431 0.00001 0.00000 -0.01474 -0.01473 -2.47904 D57 1.77404 0.00003 0.00000 0.01133 0.01133 1.78536 D58 -2.38530 0.00002 0.00000 0.01059 0.01060 -2.37470 D59 -0.31026 0.00003 0.00000 0.01018 0.01018 -0.30008 D60 -1.78244 -0.00002 0.00000 -0.00103 -0.00103 -1.78347 D61 2.37587 0.00000 0.00000 0.00019 0.00018 2.37605 D62 0.30185 -0.00002 0.00000 -0.00043 -0.00043 0.30142 D63 -0.17914 -0.00001 0.00000 -0.00923 -0.00922 -0.18837 D64 2.47417 -0.00002 0.00000 -0.00775 -0.00775 2.46642 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.167024 0.001800 NO RMS Displacement 0.039992 0.001200 NO Predicted change in Energy=-6.448084D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816386 -0.726233 1.520956 2 6 0 1.118276 -1.376582 0.338343 3 6 0 2.123214 -0.787848 -0.629298 4 6 0 2.118047 0.771268 -0.622306 5 6 0 1.134763 1.355198 0.370711 6 6 0 0.831706 0.684647 1.541370 7 1 0 0.352026 -1.268469 2.340998 8 1 0 0.965688 -2.452963 0.276962 9 1 0 3.120411 -1.152267 -0.346378 10 1 0 3.122019 1.135193 -0.363927 11 1 0 1.006758 2.435930 0.333310 12 1 0 0.385910 1.219500 2.375922 13 6 0 -0.718865 -0.667900 -0.864194 14 6 0 -2.560269 0.010018 0.225182 15 6 0 -0.711556 0.715219 -0.835437 16 1 0 -0.402796 -1.309223 -1.675495 17 1 0 -3.460290 0.028631 -0.414873 18 1 0 -2.841073 -0.011637 1.281967 19 1 0 -0.396985 1.383939 -1.625073 20 8 0 -1.772989 -1.132149 -0.081327 21 8 0 -1.760378 1.155158 -0.030888 22 1 0 1.916976 1.165960 -1.627435 23 1 0 1.947926 -1.175388 -1.641689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382992 0.000000 3 C 2.516980 1.514212 0.000000 4 C 2.920685 2.556491 1.559140 0.000000 5 C 2.399329 2.732022 2.563143 1.514565 0.000000 6 C 1.411110 2.403760 2.923702 2.518665 1.382724 7 H 1.087253 2.146965 3.491528 4.007559 3.373179 8 H 2.133403 1.088874 2.221213 3.540096 3.813066 9 H 2.996160 2.127840 1.098748 2.186517 3.277865 10 H 3.511928 3.288949 2.183144 1.098709 2.130090 11 H 3.383197 3.814147 3.544832 2.217942 1.088929 12 H 2.168445 3.380493 4.009865 3.491501 2.144776 13 C 2.837135 2.307252 2.854291 3.190263 3.008962 14 C 3.690920 3.932831 4.827187 4.815015 3.934964 15 C 3.156735 3.016899 3.215218 2.838171 2.296358 16 H 3.470386 2.524627 2.783359 3.433991 3.694616 17 H 4.754704 4.848219 5.646958 5.631375 4.846796 18 H 3.734269 4.293012 5.375833 5.369549 4.301847 19 H 3.977762 3.710996 3.472697 2.776021 2.515995 20 O 3.071960 2.931771 3.949584 4.365296 3.853083 21 O 3.547895 3.851323 4.383566 3.941995 2.929699 22 H 3.834587 3.311604 2.203673 1.098405 2.154125 23 H 3.388871 2.156229 1.098111 2.203985 3.333895 6 7 8 9 10 6 C 0.000000 7 H 2.164292 0.000000 8 H 3.385451 2.457611 0.000000 9 H 3.489415 3.859980 2.592912 0.000000 10 H 3.013086 4.557091 4.235017 2.287528 0.000000 11 H 2.134724 4.264043 4.889391 4.219557 2.579222 12 H 1.086866 2.488445 4.269516 4.529204 3.873006 13 C 3.165500 3.432309 2.706734 3.904201 4.272447 14 C 3.700401 3.820035 4.301317 5.826466 5.822496 15 C 2.834044 3.893066 3.753393 4.290764 3.885228 16 H 3.980921 4.087008 2.644425 3.768843 4.485499 17 H 4.762193 4.879657 5.121155 6.686168 6.674869 18 H 3.747187 3.591247 4.632660 6.284253 6.291475 19 H 3.467716 4.829700 4.494044 4.521004 3.746432 20 O 3.566277 3.225202 3.061580 4.900614 5.402019 21 O 3.067943 3.995255 4.532632 5.407943 4.893783 22 H 3.383903 4.911616 4.198605 2.909216 1.746289 23 H 3.851953 4.291545 2.505637 1.747309 2.889629 11 12 13 14 15 11 H 0.000000 12 H 2.457116 0.000000 13 C 3.747739 3.909112 0.000000 14 C 4.315138 3.842981 2.244344 0.000000 15 C 2.698040 3.430970 1.383437 2.244986 0.000000 16 H 4.477534 4.840504 1.081390 3.163489 2.213458 17 H 5.129268 4.898976 2.863993 1.104561 2.864231 18 H 4.657932 3.622962 3.088762 1.093670 3.089751 19 H 2.629152 4.080187 2.211919 3.160838 1.081511 20 O 4.542037 4.028545 1.392689 1.420670 2.260108 21 O 3.070840 3.225434 2.258913 1.420121 1.393152 22 H 2.507158 4.286478 3.300491 4.981376 2.782015 23 H 4.222326 4.931185 2.823795 5.021376 3.361143 16 17 18 19 20 16 H 0.000000 17 H 3.567533 0.000000 18 H 4.046666 1.806742 0.000000 19 H 2.693640 3.561640 4.046242 0.000000 20 O 2.109539 2.075006 2.062746 3.256875 0.000000 21 O 3.258978 2.075141 2.062256 2.110120 2.287898 22 H 3.392666 5.628394 5.700033 2.324207 4.613848 23 H 2.354771 5.674817 5.730322 3.471173 4.035072 21 22 23 21 O 0.000000 22 H 4.008991 0.000000 23 H 4.666653 2.341596 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 -0.814022 0.692441 1.470874 2 6 0 -1.103651 1.363571 0.296836 3 6 0 -2.090174 0.786694 -0.696554 4 6 0 -2.073586 -0.772185 -0.719736 5 6 0 -1.100413 -1.368369 0.275958 6 6 0 -0.819208 -0.718642 1.463689 7 1 0 -0.365538 1.221866 2.307947 8 1 0 -0.958154 2.442002 0.258575 9 1 0 -3.094007 1.138427 -0.421145 10 1 0 -3.078457 -1.148209 -0.483091 11 1 0 -0.963900 -2.447229 0.219462 12 1 0 -0.381535 -1.266489 2.294100 13 6 0 0.755802 0.691557 -0.892383 14 6 0 2.586289 0.005626 0.210294 15 6 0 0.758301 -0.691877 -0.890575 16 1 0 0.446716 1.346319 -1.695600 17 1 0 3.495546 0.005900 -0.416848 18 1 0 2.851679 0.008659 1.271271 19 1 0 0.460083 -1.347287 -1.697525 20 8 0 1.795084 1.147929 -0.085414 21 8 0 1.798652 -1.139959 -0.079547 22 1 0 -1.855152 -1.145758 -1.729302 23 1 0 -1.903196 1.195144 -1.698580 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521343 0.9989773 0.9276868 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1034370592 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoTSDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.010617 0.000627 0.001060 Ang= -1.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490561127 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000279697 -0.000267283 0.000371485 2 6 -0.000348928 -0.000192637 0.000718578 3 6 -0.000876523 0.000737313 0.000293375 4 6 0.000639015 -0.000339444 -0.000673289 5 6 0.000529127 0.000163518 -0.000099307 6 6 -0.000254010 0.000130334 -0.000808932 7 1 0.000203835 -0.000360182 -0.000175925 8 1 0.000149112 -0.000022627 -0.000223519 9 1 0.000135795 0.000470191 -0.000029963 10 1 0.000011860 -0.000110761 0.000098125 11 1 0.000039769 0.000042304 -0.000068733 12 1 -0.000111803 -0.000151831 0.000168941 13 6 0.000109866 -0.000059384 0.000312613 14 6 -0.000111794 -0.000097823 0.000104016 15 6 -0.000165015 -0.000159602 0.000256567 16 1 0.000011783 0.000084854 0.000020679 17 1 0.000032854 -0.000002670 -0.000035224 18 1 0.000036435 -0.000003901 -0.000036703 19 1 0.000115459 0.000016580 0.000074163 20 8 -0.000052348 0.000006663 -0.000068982 21 8 0.000018697 0.000128921 -0.000119083 22 1 0.000154830 0.000042248 -0.000050599 23 1 0.000011684 -0.000054781 -0.000028282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876523 RMS 0.000278905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001021037 RMS 0.000245456 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12140 0.00046 0.00100 0.00513 0.00972 Eigenvalues --- 0.01471 0.01586 0.01912 0.02342 0.02532 Eigenvalues --- 0.02797 0.03404 0.03462 0.03684 0.04221 Eigenvalues --- 0.04637 0.04859 0.05017 0.05888 0.06733 Eigenvalues --- 0.07496 0.08471 0.08522 0.08828 0.09494 Eigenvalues --- 0.09581 0.10229 0.10637 0.11090 0.11256 Eigenvalues --- 0.11569 0.12282 0.12780 0.14446 0.17236 Eigenvalues --- 0.18347 0.20718 0.20982 0.25417 0.27092 Eigenvalues --- 0.28186 0.30456 0.31261 0.31748 0.32157 Eigenvalues --- 0.32423 0.32792 0.33176 0.33473 0.33646 Eigenvalues --- 0.34118 0.34425 0.34601 0.35136 0.35689 Eigenvalues --- 0.35933 0.37802 0.41325 0.46461 0.51029 Eigenvalues --- 0.58275 0.60589 0.63588 Eigenvectors required to have negative eigenvalues: R6 D17 D38 D3 D44 1 0.52614 0.24276 -0.19866 -0.19578 0.19063 D18 R16 A9 D19 D45 1 0.16387 -0.16140 -0.16016 0.15811 0.15785 RFO step: Lambda0=5.227616836D-07 Lambda=-5.51167014D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01031450 RMS(Int)= 0.00007411 Iteration 2 RMS(Cart)= 0.00010161 RMS(Int)= 0.00001776 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61348 -0.00063 0.00000 -0.00137 -0.00138 2.61210 R2 2.66661 0.00050 0.00000 0.00065 0.00067 2.66728 R3 2.05461 -0.00004 0.00000 -0.00037 -0.00037 2.05424 R4 2.86145 0.00037 0.00000 0.00061 0.00060 2.86205 R5 2.05767 0.00001 0.00000 0.00003 0.00003 2.05770 R6 4.36007 -0.00029 0.00000 -0.00587 -0.00587 4.35421 R7 2.94635 -0.00074 0.00000 -0.00305 -0.00306 2.94329 R8 2.07633 -0.00004 0.00000 0.00005 0.00005 2.07639 R9 2.07513 0.00004 0.00000 0.00031 0.00031 2.07544 R10 2.86211 -0.00004 0.00000 0.00016 0.00016 2.86227 R11 2.07626 0.00000 0.00000 -0.00006 -0.00006 2.07620 R12 2.07569 0.00003 0.00000 0.00000 0.00000 2.07569 R13 2.61297 0.00055 0.00000 0.00030 0.00031 2.61328 R14 2.05778 0.00004 0.00000 0.00008 0.00008 2.05786 R15 2.05388 0.00010 0.00000 0.00043 0.00043 2.05431 R16 2.61432 -0.00008 0.00000 0.00036 0.00037 2.61469 R17 2.04353 -0.00006 0.00000 -0.00004 -0.00004 2.04349 R18 2.63180 0.00002 0.00000 0.00030 0.00030 2.63210 R19 2.08732 -0.00001 0.00000 0.00020 0.00020 2.08752 R20 2.06674 -0.00005 0.00000 -0.00057 -0.00057 2.06617 R21 2.68468 -0.00003 0.00000 -0.00061 -0.00062 2.68405 R22 2.68364 0.00008 0.00000 0.00039 0.00039 2.68403 R23 2.04376 -0.00001 0.00000 0.00009 0.00009 2.04385 R24 2.63268 -0.00002 0.00000 0.00015 0.00016 2.63284 A1 2.07165 -0.00063 0.00000 -0.00288 -0.00291 2.06874 A2 2.09863 -0.00017 0.00000 -0.00251 -0.00250 2.09613 A3 2.08560 0.00081 0.00000 0.00592 0.00594 2.09154 A4 2.10422 -0.00009 0.00000 0.00168 0.00166 2.10588 A5 2.07426 0.00028 0.00000 0.00364 0.00365 2.07792 A6 1.69858 -0.00043 0.00000 -0.00218 -0.00219 1.69639 A7 2.02787 -0.00019 0.00000 -0.00382 -0.00382 2.02405 A8 1.64683 0.00041 0.00000 -0.00249 -0.00248 1.64434 A9 1.73419 0.00001 0.00000 0.00100 0.00099 1.73518 A10 1.96463 0.00102 0.00000 0.00587 0.00582 1.97045 A11 1.88476 -0.00021 0.00000 0.00130 0.00133 1.88609 A12 1.92410 -0.00019 0.00000 -0.00170 -0.00170 1.92240 A13 1.91083 -0.00055 0.00000 -0.00674 -0.00674 1.90409 A14 1.93533 -0.00034 0.00000 0.00141 0.00143 1.93676 A15 1.83922 0.00020 0.00000 -0.00068 -0.00069 1.83853 A16 1.97211 -0.00071 0.00000 -0.00365 -0.00369 1.96842 A17 1.90631 0.00003 0.00000 -0.00023 -0.00023 1.90608 A18 1.93460 0.00030 0.00000 0.00217 0.00219 1.93679 A19 1.88741 0.00037 0.00000 -0.00060 -0.00059 1.88682 A20 1.92046 0.00014 0.00000 0.00204 0.00206 1.92252 A21 1.83739 -0.00009 0.00000 0.00046 0.00046 1.83785 A22 2.10646 0.00007 0.00000 0.00006 0.00005 2.10651 A23 2.02243 -0.00008 0.00000 0.00080 0.00081 2.02324 A24 2.07672 0.00006 0.00000 -0.00052 -0.00051 2.07621 A25 2.06576 0.00053 0.00000 0.00398 0.00396 2.06972 A26 2.09287 -0.00048 0.00000 -0.00458 -0.00457 2.08830 A27 2.09594 0.00003 0.00000 0.00123 0.00124 2.09718 A28 1.86716 -0.00021 0.00000 -0.00074 -0.00073 1.86643 A29 1.54693 -0.00002 0.00000 -0.00036 -0.00036 1.54657 A30 1.77962 0.00024 0.00000 0.00168 0.00169 1.78131 A31 2.22304 0.00009 0.00000 -0.00161 -0.00161 2.22143 A32 1.90243 -0.00005 0.00000 -0.00084 -0.00087 1.90156 A33 2.03226 -0.00002 0.00000 0.00239 0.00240 2.03466 A34 1.92949 0.00004 0.00000 0.00161 0.00161 1.93109 A35 1.91779 -0.00001 0.00000 -0.00025 -0.00024 1.91755 A36 1.91865 0.00001 0.00000 -0.00055 -0.00053 1.91811 A37 1.91223 0.00000 0.00000 0.00044 0.00046 1.91268 A38 1.91221 -0.00001 0.00000 0.00009 0.00011 1.91232 A39 1.87261 -0.00003 0.00000 -0.00142 -0.00150 1.87111 A40 2.21998 -0.00001 0.00000 -0.00020 -0.00019 2.21979 A41 1.90048 0.00008 0.00000 -0.00033 -0.00037 1.90010 A42 2.03238 -0.00006 0.00000 0.00150 0.00152 2.03390 A43 1.84702 0.00004 0.00000 -0.00262 -0.00272 1.84430 A44 1.84786 -0.00004 0.00000 -0.00293 -0.00300 1.84486 D1 0.58223 -0.00017 0.00000 -0.00498 -0.00497 0.57726 D2 -2.98589 -0.00020 0.00000 -0.00193 -0.00191 -2.98780 D3 -1.15413 -0.00037 0.00000 -0.00106 -0.00105 -1.15518 D4 -2.80950 -0.00002 0.00000 -0.00170 -0.00170 -2.81120 D5 -0.09443 -0.00005 0.00000 0.00134 0.00135 -0.09308 D6 1.73733 -0.00022 0.00000 0.00221 0.00221 1.73954 D7 0.01197 -0.00041 0.00000 -0.00694 -0.00693 0.00504 D8 2.89919 -0.00006 0.00000 -0.00397 -0.00398 2.89521 D9 -2.88139 -0.00042 0.00000 -0.00897 -0.00895 -2.89035 D10 0.00582 -0.00007 0.00000 -0.00600 -0.00600 -0.00018 D11 -0.56887 0.00012 0.00000 0.01572 0.01573 -0.55313 D12 1.54254 -0.00006 0.00000 0.01185 0.01186 1.55439 D13 -2.73977 -0.00004 0.00000 0.01087 0.01088 -2.72889 D14 2.98842 0.00004 0.00000 0.01105 0.01106 2.99949 D15 -1.18336 -0.00014 0.00000 0.00718 0.00719 -1.17617 D16 0.81752 -0.00012 0.00000 0.00620 0.00621 0.82373 D17 1.19656 -0.00015 0.00000 0.01193 0.01194 1.20851 D18 -2.97522 -0.00033 0.00000 0.00807 0.00807 -2.96715 D19 -0.97434 -0.00031 0.00000 0.00709 0.00709 -0.96725 D20 0.98560 -0.00021 0.00000 0.00681 0.00679 0.99239 D21 -3.04842 -0.00017 0.00000 0.00479 0.00478 -3.04363 D22 -1.01061 -0.00018 0.00000 0.00729 0.00730 -1.00331 D23 -1.13667 -0.00013 0.00000 0.00595 0.00595 -1.13072 D24 1.11250 -0.00009 0.00000 0.00393 0.00394 1.11644 D25 -3.13287 -0.00010 0.00000 0.00643 0.00645 -3.12642 D26 3.09645 -0.00003 0.00000 0.01027 0.01026 3.10670 D27 -0.93757 0.00001 0.00000 0.00825 0.00825 -0.92932 D28 1.10024 0.00000 0.00000 0.01075 0.01076 1.11100 D29 0.02310 -0.00027 0.00000 -0.01683 -0.01683 0.00627 D30 2.12463 -0.00024 0.00000 -0.02013 -0.02014 2.10448 D31 -2.14182 -0.00016 0.00000 -0.01847 -0.01847 -2.16029 D32 -2.07331 -0.00030 0.00000 -0.01767 -0.01765 -2.09097 D33 0.02821 -0.00026 0.00000 -0.02097 -0.02096 0.00725 D34 2.04495 -0.00019 0.00000 -0.01930 -0.01929 2.02566 D35 2.18781 -0.00002 0.00000 -0.01364 -0.01363 2.17418 D36 -1.99385 0.00001 0.00000 -0.01694 -0.01694 -2.01080 D37 0.02289 0.00009 0.00000 -0.01528 -0.01527 0.00761 D38 0.53795 -0.00015 0.00000 0.00718 0.00717 0.54511 D39 -3.02074 -0.00003 0.00000 0.00794 0.00793 -3.01281 D40 -1.57433 0.00000 0.00000 0.01021 0.01020 -1.56413 D41 1.15017 0.00013 0.00000 0.01097 0.01097 1.16114 D42 2.71060 -0.00017 0.00000 0.00891 0.00890 2.71951 D43 -0.84808 -0.00005 0.00000 0.00967 0.00967 -0.83842 D44 -0.58626 0.00026 0.00000 0.00443 0.00443 -0.58183 D45 2.81017 0.00000 0.00000 0.00233 0.00233 2.81250 D46 2.98513 0.00016 0.00000 0.00333 0.00333 2.98845 D47 0.09837 -0.00010 0.00000 0.00123 0.00123 0.09960 D48 1.78549 -0.00018 0.00000 -0.00561 -0.00560 1.77989 D49 -1.90978 -0.00019 0.00000 -0.00326 -0.00326 -1.91304 D50 0.01148 -0.00002 0.00000 -0.00375 -0.00375 0.00773 D51 2.59940 -0.00002 0.00000 -0.00140 -0.00141 2.59799 D52 -2.58593 -0.00003 0.00000 -0.00440 -0.00439 -2.59032 D53 0.00199 -0.00003 0.00000 -0.00205 -0.00205 -0.00007 D54 2.15513 -0.00010 0.00000 0.01506 0.01506 2.17019 D55 0.18511 0.00005 0.00000 0.01543 0.01542 0.20053 D56 -2.47904 0.00000 0.00000 0.01612 0.01612 -2.46292 D57 1.78536 -0.00005 0.00000 -0.02464 -0.02465 1.76071 D58 -2.37470 -0.00001 0.00000 -0.02253 -0.02251 -2.39722 D59 -0.30008 -0.00003 0.00000 -0.02299 -0.02299 -0.32307 D60 -1.78347 0.00003 0.00000 0.02319 0.02320 -1.76027 D61 2.37605 -0.00002 0.00000 0.02149 0.02147 2.39753 D62 0.30142 0.00000 0.00000 0.02173 0.02173 0.32315 D63 -0.18837 0.00002 0.00000 -0.01211 -0.01209 -0.20046 D64 2.46642 0.00003 0.00000 -0.01057 -0.01056 2.45585 Item Value Threshold Converged? Maximum Force 0.001021 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.046354 0.001800 NO RMS Displacement 0.010303 0.001200 NO Predicted change in Energy=-2.757787D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819247 -0.726406 1.522097 2 6 0 1.120687 -1.375938 0.339771 3 6 0 2.117129 -0.783204 -0.634690 4 6 0 2.124220 0.774249 -0.622003 5 6 0 1.138367 1.357203 0.369168 6 6 0 0.831451 0.684914 1.538017 7 1 0 0.360926 -1.272590 2.342654 8 1 0 0.974179 -2.453032 0.275880 9 1 0 3.117188 -1.149448 -0.364403 10 1 0 3.128732 1.129006 -0.353320 11 1 0 1.009975 2.437986 0.333299 12 1 0 0.381449 1.217247 2.372220 13 6 0 -0.721174 -0.673441 -0.853183 14 6 0 -2.564983 0.011429 0.222650 15 6 0 -0.712397 0.709982 -0.830683 16 1 0 -0.408883 -1.317311 -1.663903 17 1 0 -3.451786 0.027227 -0.435849 18 1 0 -2.865602 -0.003892 1.273770 19 1 0 -0.397557 1.374662 -1.623677 20 8 0 -1.772233 -1.132045 -0.062626 21 8 0 -1.758596 1.154139 -0.024891 22 1 0 1.933771 1.176411 -1.626240 23 1 0 1.930796 -1.167147 -1.646657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382264 0.000000 3 C 2.517827 1.514531 0.000000 4 C 2.924394 2.560350 1.557520 0.000000 5 C 2.402604 2.733357 2.558720 1.514650 0.000000 6 C 1.411462 2.401367 2.920444 2.518913 1.382888 7 H 1.087055 2.144635 3.491178 4.010978 3.378590 8 H 2.135018 1.088889 2.218963 3.541769 3.814912 9 H 3.003062 2.129126 1.098776 2.180126 3.276761 10 H 3.506204 3.284412 2.181526 1.098675 2.129699 11 H 3.385704 3.815536 3.541024 2.218595 1.088973 12 H 2.166140 3.376675 4.006981 3.492688 2.145863 13 C 2.831547 2.304147 2.848815 3.200862 3.012566 14 C 3.699456 3.939882 4.825831 4.825346 3.943016 15 C 3.153524 3.013506 3.205344 2.845009 2.298666 16 H 3.465266 2.521454 2.779439 3.446272 3.698701 17 H 4.758492 4.845408 5.631088 5.628903 4.846276 18 H 3.763217 4.318028 5.392324 5.394237 4.324656 19 H 3.973788 3.704861 3.458052 2.779066 2.516108 20 O 3.064581 2.930937 3.946654 4.373695 3.854139 21 O 3.546110 3.850265 4.375659 3.946786 2.930684 22 H 3.843813 3.322768 2.203833 1.098407 2.155693 23 H 3.386856 2.155404 1.098275 2.203712 3.326235 6 7 8 9 10 6 C 0.000000 7 H 2.168100 0.000000 8 H 3.385273 2.457860 0.000000 9 H 3.494093 3.865269 2.588780 0.000000 10 H 3.008634 4.549362 4.227173 2.278510 0.000000 11 H 2.134591 4.269326 4.891486 4.218627 2.583410 12 H 1.087094 2.490097 4.268129 4.535926 3.870907 13 C 3.158103 3.426849 2.704801 3.898527 4.280240 14 C 3.703989 3.834588 4.313012 5.829180 5.830876 15 C 2.827514 3.892644 3.751490 4.282595 3.893293 16 H 3.974874 4.080086 2.639219 3.761656 4.496311 17 H 4.761809 4.893504 5.123223 6.673912 6.672627 18 H 3.769944 3.628028 4.662402 6.307907 6.313709 19 H 3.461579 4.828563 4.487897 4.506699 3.756178 20 O 3.555639 3.217995 3.066329 4.898756 5.405212 21 O 3.061241 3.998332 4.535439 5.403245 4.898416 22 H 3.386622 4.921744 4.208531 2.898677 1.746569 23 H 3.844586 4.288381 2.502951 1.747001 2.894838 11 12 13 14 15 11 H 0.000000 12 H 2.458139 0.000000 13 C 3.753078 3.897910 0.000000 14 C 4.322122 3.841368 2.241896 0.000000 15 C 2.703223 3.422339 1.383634 2.242669 0.000000 16 H 4.483773 4.831035 1.081370 3.158069 2.212757 17 H 5.129392 4.898479 2.849798 1.104668 2.850667 18 H 4.676254 3.638834 3.093671 1.093371 3.094290 19 H 2.634684 4.074166 2.212039 3.156749 1.081557 20 O 4.543407 4.010734 1.392847 1.420340 2.259696 21 O 3.072710 3.214019 2.258841 1.420325 1.393237 22 H 2.506943 4.289412 3.326906 5.001437 2.802262 23 H 4.214868 4.923127 2.811813 5.009529 3.343037 16 17 18 19 20 16 H 0.000000 17 H 3.546147 0.000000 18 H 4.048514 1.807589 0.000000 19 H 2.692298 3.543280 4.048069 0.000000 20 O 2.111193 2.074634 2.062556 3.257329 0.000000 21 O 3.258244 2.075021 2.062285 2.111202 2.286536 22 H 3.421709 5.633994 5.730372 2.339744 4.637707 23 H 2.344557 5.644890 5.734762 3.447108 4.027755 21 22 23 21 O 0.000000 22 H 4.024723 0.000000 23 H 4.650818 2.343649 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 -0.811667 0.702718 1.467446 2 6 0 -1.102450 1.366731 0.290507 3 6 0 -2.083906 0.782105 -0.703858 4 6 0 -2.082674 -0.775391 -0.712420 5 6 0 -1.105609 -1.366612 0.282550 6 6 0 -0.816381 -0.708732 1.464040 7 1 0 -0.366189 1.240061 2.300813 8 1 0 -0.961050 2.445356 0.243028 9 1 0 -3.089110 1.139342 -0.440694 10 1 0 -3.088388 -1.139080 -0.460710 11 1 0 -0.970918 -2.446111 0.233548 12 1 0 -0.373516 -1.250022 2.296296 13 6 0 0.757366 0.690316 -0.889594 14 6 0 2.591853 0.000563 0.198981 15 6 0 0.755847 -0.693312 -0.886001 16 1 0 0.451312 1.343537 -1.695196 17 1 0 3.486555 -0.001564 -0.448936 18 1 0 2.879769 0.003119 1.253759 19 1 0 0.454152 -1.348757 -1.691691 20 8 0 1.796367 1.143625 -0.080267 21 8 0 1.794719 -1.142901 -0.073767 22 1 0 -1.878022 -1.162795 -1.719661 23 1 0 -1.887555 1.180806 -1.708195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9554890 0.9988405 0.9269118 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1815390080 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoTSDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002379 -0.000471 0.000848 Ang= 0.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490578541 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232764 -0.000070484 -0.000004321 2 6 0.000003311 0.000016347 -0.000241067 3 6 0.000201456 -0.000081796 -0.000108856 4 6 -0.000259501 0.000000571 -0.000044563 5 6 0.000136712 -0.000022852 0.000294736 6 6 -0.000224876 -0.000025637 0.000238865 7 1 -0.000030743 0.000132935 0.000056445 8 1 0.000031502 -0.000006503 0.000034969 9 1 -0.000059266 -0.000148422 -0.000005994 10 1 -0.000013968 -0.000012637 0.000059521 11 1 -0.000101014 -0.000021447 -0.000059890 12 1 0.000074313 0.000140701 -0.000072049 13 6 0.000291175 0.000263958 0.000049501 14 6 0.000134445 0.000048052 -0.000000123 15 6 -0.000095742 -0.000204637 -0.000309841 16 1 -0.000030634 -0.000060213 0.000016492 17 1 -0.000021882 0.000025814 0.000043021 18 1 0.000061866 -0.000022424 0.000012765 19 1 0.000029941 0.000018237 0.000065188 20 8 -0.000225642 -0.000097796 -0.000038210 21 8 -0.000145334 0.000100771 0.000012059 22 1 -0.000024834 -0.000002673 0.000016604 23 1 0.000035950 0.000030134 -0.000015254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309841 RMS 0.000120235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287365 RMS 0.000086720 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.12140 0.00032 0.00186 0.00521 0.00966 Eigenvalues --- 0.01474 0.01585 0.01910 0.02332 0.02523 Eigenvalues --- 0.02800 0.03394 0.03465 0.03691 0.04216 Eigenvalues --- 0.04637 0.04862 0.05020 0.05892 0.06734 Eigenvalues --- 0.07504 0.08474 0.08522 0.08843 0.09497 Eigenvalues --- 0.09584 0.10275 0.10641 0.11122 0.11287 Eigenvalues --- 0.11571 0.12281 0.12781 0.14458 0.17271 Eigenvalues --- 0.18351 0.20763 0.20973 0.25417 0.27084 Eigenvalues --- 0.28185 0.30447 0.31232 0.31711 0.32157 Eigenvalues --- 0.32423 0.32792 0.33176 0.33452 0.33645 Eigenvalues --- 0.34116 0.34424 0.34601 0.35127 0.35689 Eigenvalues --- 0.35933 0.37794 0.41371 0.46357 0.51012 Eigenvalues --- 0.58256 0.60594 0.63577 Eigenvectors required to have negative eigenvalues: R6 D17 D38 D3 D44 1 0.52778 0.24299 -0.19777 -0.19543 0.19043 D18 R16 A9 D45 D19 1 0.16342 -0.16108 -0.15954 0.15781 0.15750 RFO step: Lambda0=2.777573395D-07 Lambda=-1.52903992D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00822909 RMS(Int)= 0.00004661 Iteration 2 RMS(Cart)= 0.00005521 RMS(Int)= 0.00001027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61210 0.00028 0.00000 0.00087 0.00087 2.61297 R2 2.66728 -0.00004 0.00000 -0.00014 -0.00013 2.66714 R3 2.05424 -0.00001 0.00000 0.00005 0.00005 2.05428 R4 2.86205 -0.00008 0.00000 0.00014 0.00014 2.86219 R5 2.05770 0.00000 0.00000 0.00007 0.00007 2.05777 R6 4.35421 0.00010 0.00000 -0.00138 -0.00138 4.35282 R7 2.94329 0.00010 0.00000 0.00019 0.00019 2.94348 R8 2.07639 -0.00001 0.00000 -0.00009 -0.00009 2.07630 R9 2.07544 0.00000 0.00000 0.00013 0.00013 2.07557 R10 2.86227 0.00006 0.00000 0.00009 0.00009 2.86236 R11 2.07620 0.00000 0.00000 0.00009 0.00009 2.07628 R12 2.07569 -0.00001 0.00000 -0.00021 -0.00021 2.07548 R13 2.61328 -0.00017 0.00000 -0.00005 -0.00005 2.61323 R14 2.05786 -0.00001 0.00000 -0.00009 -0.00009 2.05777 R15 2.05431 -0.00002 0.00000 -0.00006 -0.00006 2.05425 R16 2.61469 -0.00009 0.00000 -0.00042 -0.00041 2.61428 R17 2.04349 0.00002 0.00000 -0.00001 -0.00001 2.04349 R18 2.63210 0.00012 0.00000 -0.00032 -0.00032 2.63178 R19 2.08752 -0.00001 0.00000 -0.00023 -0.00023 2.08729 R20 2.06617 -0.00001 0.00000 0.00033 0.00033 2.06650 R21 2.68405 0.00001 0.00000 0.00042 0.00041 2.68447 R22 2.68403 -0.00005 0.00000 0.00011 0.00011 2.68413 R23 2.04385 -0.00003 0.00000 -0.00022 -0.00022 2.04363 R24 2.63284 0.00008 0.00000 -0.00033 -0.00033 2.63251 A1 2.06874 0.00015 0.00000 0.00058 0.00057 2.06931 A2 2.09613 0.00008 0.00000 0.00043 0.00043 2.09656 A3 2.09154 -0.00025 0.00000 -0.00164 -0.00164 2.08990 A4 2.10588 0.00004 0.00000 0.00095 0.00095 2.10683 A5 2.07792 -0.00009 0.00000 -0.00083 -0.00082 2.07709 A6 1.69639 0.00020 0.00000 0.00066 0.00066 1.69705 A7 2.02405 0.00004 0.00000 -0.00036 -0.00035 2.02370 A8 1.64434 -0.00021 0.00000 -0.00162 -0.00162 1.64272 A9 1.73518 0.00002 0.00000 0.00156 0.00156 1.73674 A10 1.97045 -0.00029 0.00000 -0.00141 -0.00143 1.96902 A11 1.88609 0.00004 0.00000 0.00006 0.00007 1.88615 A12 1.92240 0.00009 0.00000 0.00028 0.00029 1.92269 A13 1.90409 0.00016 0.00000 0.00168 0.00168 1.90577 A14 1.93676 0.00009 0.00000 -0.00009 -0.00008 1.93668 A15 1.83853 -0.00007 0.00000 -0.00042 -0.00043 1.83811 A16 1.96842 0.00022 0.00000 0.00097 0.00095 1.96937 A17 1.90608 -0.00003 0.00000 -0.00058 -0.00058 1.90550 A18 1.93679 -0.00009 0.00000 -0.00031 -0.00031 1.93648 A19 1.88682 -0.00015 0.00000 -0.00108 -0.00108 1.88574 A20 1.92252 -0.00002 0.00000 0.00028 0.00028 1.92280 A21 1.83785 0.00005 0.00000 0.00068 0.00067 1.83852 A22 2.10651 0.00005 0.00000 -0.00095 -0.00096 2.10555 A23 2.02324 -0.00001 0.00000 0.00046 0.00047 2.02371 A24 2.07621 -0.00003 0.00000 0.00073 0.00073 2.07693 A25 2.06972 -0.00020 0.00000 -0.00111 -0.00112 2.06861 A26 2.08830 0.00027 0.00000 0.00218 0.00218 2.09048 A27 2.09718 -0.00008 0.00000 -0.00054 -0.00054 2.09664 A28 1.86643 0.00017 0.00000 0.00072 0.00072 1.86715 A29 1.54657 -0.00006 0.00000 -0.00210 -0.00210 1.54446 A30 1.78131 -0.00003 0.00000 0.00359 0.00360 1.78491 A31 2.22143 -0.00004 0.00000 0.00038 0.00038 2.22181 A32 1.90156 -0.00001 0.00000 0.00011 0.00009 1.90165 A33 2.03466 0.00000 0.00000 -0.00149 -0.00148 2.03318 A34 1.93109 0.00001 0.00000 -0.00090 -0.00090 1.93019 A35 1.91755 0.00001 0.00000 0.00027 0.00028 1.91783 A36 1.91811 -0.00005 0.00000 -0.00009 -0.00008 1.91803 A37 1.91268 -0.00006 0.00000 -0.00057 -0.00056 1.91212 A38 1.91232 0.00000 0.00000 0.00000 0.00002 1.91234 A39 1.87111 0.00009 0.00000 0.00136 0.00131 1.87242 A40 2.21979 0.00003 0.00000 0.00021 0.00022 2.22001 A41 1.90010 0.00006 0.00000 0.00119 0.00116 1.90127 A42 2.03390 -0.00004 0.00000 -0.00145 -0.00144 2.03245 A43 1.84430 -0.00005 0.00000 0.00244 0.00238 1.84668 A44 1.84486 -0.00006 0.00000 0.00212 0.00206 1.84692 D1 0.57726 0.00006 0.00000 0.00210 0.00210 0.57936 D2 -2.98780 0.00005 0.00000 0.00139 0.00139 -2.98642 D3 -1.15518 0.00018 0.00000 0.00340 0.00339 -1.15179 D4 -2.81120 -0.00001 0.00000 -0.00098 -0.00098 -2.81219 D5 -0.09308 -0.00002 0.00000 -0.00170 -0.00170 -0.09478 D6 1.73954 0.00011 0.00000 0.00031 0.00031 1.73985 D7 0.00504 0.00005 0.00000 -0.00489 -0.00489 0.00015 D8 2.89521 0.00001 0.00000 -0.00265 -0.00264 2.89257 D9 -2.89035 0.00007 0.00000 -0.00211 -0.00212 -2.89246 D10 -0.00018 0.00003 0.00000 0.00013 0.00013 -0.00005 D11 -0.55313 -0.00003 0.00000 0.00669 0.00669 -0.54645 D12 1.55439 0.00001 0.00000 0.00795 0.00795 1.56234 D13 -2.72889 0.00000 0.00000 0.00763 0.00763 -2.72126 D14 2.99949 0.00000 0.00000 0.00751 0.00751 3.00699 D15 -1.17617 0.00005 0.00000 0.00877 0.00876 -1.16741 D16 0.82373 0.00004 0.00000 0.00845 0.00845 0.83217 D17 1.20851 0.00008 0.00000 0.00665 0.00665 1.21515 D18 -2.96715 0.00013 0.00000 0.00791 0.00791 -2.95925 D19 -0.96725 0.00011 0.00000 0.00759 0.00759 -0.95966 D20 0.99239 0.00010 0.00000 0.00653 0.00652 0.99891 D21 -3.04363 0.00007 0.00000 0.00631 0.00630 -3.03733 D22 -1.00331 0.00006 0.00000 0.00460 0.00460 -0.99872 D23 -1.13072 0.00007 0.00000 0.00577 0.00576 -1.12496 D24 1.11644 0.00004 0.00000 0.00554 0.00554 1.12198 D25 -3.12642 0.00002 0.00000 0.00383 0.00384 -3.12259 D26 3.10670 0.00007 0.00000 0.00623 0.00623 3.11294 D27 -0.92932 0.00004 0.00000 0.00601 0.00601 -0.92331 D28 1.11100 0.00002 0.00000 0.00430 0.00430 1.11531 D29 0.00627 0.00010 0.00000 -0.01082 -0.01082 -0.00455 D30 2.10448 0.00003 0.00000 -0.01197 -0.01197 2.09252 D31 -2.16029 0.00003 0.00000 -0.01167 -0.01167 -2.17196 D32 -2.09097 0.00012 0.00000 -0.01115 -0.01115 -2.10211 D33 0.00725 0.00005 0.00000 -0.01229 -0.01229 -0.00504 D34 2.02566 0.00005 0.00000 -0.01199 -0.01199 2.01367 D35 2.17418 0.00006 0.00000 -0.01158 -0.01158 2.16260 D36 -2.01080 -0.00001 0.00000 -0.01272 -0.01272 -2.02352 D37 0.00761 -0.00001 0.00000 -0.01242 -0.01242 -0.00481 D38 0.54511 0.00001 0.00000 0.00876 0.00876 0.55387 D39 -3.01281 0.00004 0.00000 0.00957 0.00957 -3.00324 D40 -1.56413 0.00001 0.00000 0.00962 0.00962 -1.55450 D41 1.16114 0.00005 0.00000 0.01043 0.01043 1.17157 D42 2.71951 0.00004 0.00000 0.00927 0.00927 2.72877 D43 -0.83842 0.00008 0.00000 0.01008 0.01008 -0.82834 D44 -0.58183 0.00001 0.00000 -0.00006 -0.00006 -0.58189 D45 2.81250 0.00000 0.00000 -0.00272 -0.00272 2.80979 D46 2.98845 -0.00003 0.00000 -0.00082 -0.00081 2.98764 D47 0.09960 -0.00004 0.00000 -0.00348 -0.00348 0.09613 D48 1.77989 -0.00002 0.00000 -0.00614 -0.00614 1.77375 D49 -1.91304 0.00005 0.00000 -0.00666 -0.00666 -1.91970 D50 0.00773 -0.00006 0.00000 -0.00410 -0.00410 0.00362 D51 2.59799 0.00001 0.00000 -0.00462 -0.00463 2.59336 D52 -2.59032 0.00002 0.00000 -0.00163 -0.00163 -2.59195 D53 -0.00007 0.00009 0.00000 -0.00215 -0.00215 -0.00222 D54 2.17019 0.00005 0.00000 -0.00711 -0.00711 2.16308 D55 0.20053 -0.00012 0.00000 -0.00962 -0.00962 0.19091 D56 -2.46292 -0.00003 0.00000 -0.00803 -0.00804 -2.47095 D57 1.76071 0.00007 0.00000 0.01855 0.01854 1.77926 D58 -2.39722 0.00006 0.00000 0.01723 0.01724 -2.37997 D59 -0.32307 0.00008 0.00000 0.01771 0.01771 -0.30536 D60 -1.76027 -0.00007 0.00000 -0.02017 -0.02016 -1.78043 D61 2.39753 -0.00005 0.00000 -0.01899 -0.01900 2.37853 D62 0.32315 -0.00003 0.00000 -0.01909 -0.01909 0.30405 D63 -0.20046 -0.00003 0.00000 0.01301 0.01302 -0.18744 D64 2.45585 0.00005 0.00000 0.01303 0.01303 2.46889 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.036333 0.001800 NO RMS Displacement 0.008228 0.001200 NO Predicted change in Energy=-7.549514D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819616 -0.727890 1.521836 2 6 0 1.121883 -1.376326 0.338579 3 6 0 2.115778 -0.781610 -0.637390 4 6 0 2.124597 0.775849 -0.616738 5 6 0 1.132971 1.356296 0.370208 6 6 0 0.825359 0.683391 1.538488 7 1 0 0.362587 -1.275059 2.342490 8 1 0 0.978526 -2.453926 0.275407 9 1 0 3.115939 -1.152016 -0.373420 10 1 0 3.127568 1.127435 -0.338122 11 1 0 0.999616 2.436358 0.332312 12 1 0 0.372839 1.215288 2.371564 13 6 0 -0.720269 -0.676836 -0.854280 14 6 0 -2.561401 0.016037 0.225309 15 6 0 -0.710055 0.706457 -0.839037 16 1 0 -0.408459 -1.325603 -1.661268 17 1 0 -3.458395 0.028239 -0.419111 18 1 0 -2.846376 0.007051 1.281033 19 1 0 -0.391030 1.366715 -1.633894 20 8 0 -1.773898 -1.130209 -0.064425 21 8 0 -1.759194 1.157487 -0.041222 22 1 0 1.942408 1.182967 -1.620390 23 1 0 1.924297 -1.160091 -1.650527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382727 0.000000 3 C 2.518964 1.514604 0.000000 4 C 2.921936 2.559281 1.557621 0.000000 5 C 2.401723 2.732827 2.559650 1.514696 0.000000 6 C 1.411391 2.402112 2.923329 2.518247 1.382861 7 H 1.087080 2.145332 3.492400 4.008483 3.377487 8 H 2.134955 1.088928 2.218823 3.541306 3.814529 9 H 3.007487 2.129205 1.098728 2.181428 3.282800 10 H 3.496901 3.278644 2.181223 1.098722 2.128973 11 H 3.385238 3.814649 3.541392 2.218911 1.088923 12 H 2.167393 3.377952 4.009893 3.491663 2.145486 13 C 2.831922 2.303416 2.846257 3.203121 3.011228 14 C 3.696714 3.939301 4.822499 4.821300 3.932642 15 C 3.157684 3.013430 3.200053 2.844202 2.298110 16 H 3.463753 2.518712 2.777774 3.453044 3.700741 17 H 4.758191 4.850345 5.636923 5.636290 4.844316 18 H 3.746681 4.306859 5.378225 5.376165 4.299449 19 H 3.976389 3.701868 3.448537 2.777068 2.517759 20 O 3.066660 2.934030 3.947073 4.374513 3.849870 21 O 3.556412 3.855524 4.373891 3.944705 2.928040 22 H 3.845208 3.325778 2.203613 1.098296 2.155855 23 H 3.386888 2.155729 1.098344 2.203793 3.322916 6 7 8 9 10 6 C 0.000000 7 H 2.167050 0.000000 8 H 3.385497 2.458036 0.000000 9 H 3.502980 3.869400 2.585436 0.000000 10 H 3.003166 4.539028 4.221485 2.279754 0.000000 11 H 2.134975 4.268635 4.890660 4.225318 2.586685 12 H 1.087063 2.490538 4.268941 4.545731 3.865055 13 C 3.156663 3.427797 2.705577 3.895320 4.281082 14 C 3.693230 3.833940 4.316748 5.827094 5.823833 15 C 2.830309 3.898600 3.752507 4.278897 3.893005 16 H 3.974519 4.077640 2.635821 3.756337 4.502399 17 H 4.755204 4.891312 5.131254 6.679593 6.677551 18 H 3.742373 3.614961 4.658065 6.295225 6.290065 19 H 3.465622 4.833068 4.485355 4.497959 3.757234 20 O 3.551705 3.221613 3.073036 4.899639 5.403353 21 O 3.065969 4.012646 4.542870 5.404728 4.895865 22 H 3.387607 4.923632 4.213087 2.895558 1.746968 23 H 3.843944 4.289096 2.505537 1.746733 2.898800 11 12 13 14 15 11 H 0.000000 12 H 2.458131 0.000000 13 C 3.749398 3.896292 0.000000 14 C 4.307000 3.828104 2.243959 0.000000 15 C 2.699554 3.426299 1.383415 2.244324 0.000000 16 H 4.484349 4.830144 1.081366 3.161381 2.212757 17 H 5.122258 4.886236 2.860740 1.104546 2.861762 18 H 4.646854 3.607276 3.089918 1.093547 3.089940 19 H 2.635147 4.080456 2.211854 3.160930 1.081442 20 O 4.535436 4.005481 1.392678 1.420559 2.259452 21 O 3.063669 3.220317 2.259463 1.420382 1.393064 22 H 2.504574 4.289556 3.337011 5.005260 2.805912 23 H 4.209647 4.922059 2.803797 5.002352 3.329014 16 17 18 19 20 16 H 0.000000 17 H 3.560610 0.000000 18 H 4.046794 1.807071 0.000000 19 H 2.692513 3.560328 4.046505 0.000000 20 O 2.110096 2.074930 2.062481 3.257328 0.000000 21 O 3.258032 2.074918 2.062481 2.110036 2.287862 22 H 3.438193 5.652003 5.721318 2.340701 4.645723 23 H 2.338646 5.648176 5.719754 3.427210 4.024085 21 22 23 21 O 0.000000 22 H 4.024460 0.000000 23 H 4.639951 2.343322 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 -0.815166 0.709170 1.465233 2 6 0 -1.106394 1.366904 0.284341 3 6 0 -2.083310 0.774895 -0.710238 4 6 0 -2.081655 -0.782715 -0.704559 5 6 0 -1.099045 -1.365908 0.289759 6 6 0 -0.811392 -0.702213 1.468346 7 1 0 -0.372697 1.251495 2.297005 8 1 0 -0.969658 2.446008 0.233340 9 1 0 -3.089370 1.135961 -0.455920 10 1 0 -3.085736 -1.143750 -0.442519 11 1 0 -0.957760 -2.444627 0.243320 12 1 0 -0.366151 -1.239029 2.302190 13 6 0 0.755987 0.691421 -0.890812 14 6 0 2.587574 0.000670 0.206233 15 6 0 0.755116 -0.691992 -0.888897 16 1 0 0.450294 1.345800 -1.695605 17 1 0 3.492983 0.000747 -0.426425 18 1 0 2.858644 0.001422 1.265650 19 1 0 0.451079 -1.346713 -1.694141 20 8 0 1.796040 1.144294 -0.082885 21 8 0 1.796814 -1.143568 -0.081696 22 1 0 -1.883549 -1.178909 -1.709566 23 1 0 -1.881207 1.164399 -1.717114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535780 0.9993580 0.9276898 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1944105150 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoTSDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001730 0.000022 -0.000667 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490585940 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013874 -0.000035424 -0.000008761 2 6 -0.000048951 0.000023070 -0.000011838 3 6 -0.000024605 -0.000011527 0.000048140 4 6 0.000064106 0.000029936 0.000014213 5 6 0.000016693 -0.000036493 -0.000055975 6 6 0.000008292 0.000049754 -0.000053279 7 1 0.000031569 -0.000027048 0.000002998 8 1 0.000003399 0.000001220 0.000013777 9 1 0.000008169 0.000015229 -0.000003782 10 1 0.000000453 0.000011885 -0.000014942 11 1 0.000010406 0.000000856 0.000001575 12 1 0.000004885 -0.000020206 0.000014482 13 6 0.000091038 -0.000033768 0.000058096 14 6 -0.000015126 0.000001226 0.000015517 15 6 -0.000049185 -0.000001042 -0.000026129 16 1 -0.000019714 0.000012461 -0.000012909 17 1 -0.000007019 -0.000000508 0.000006810 18 1 0.000008420 -0.000005504 -0.000000822 19 1 0.000032126 0.000020394 0.000008415 20 8 -0.000041377 -0.000005599 -0.000022805 21 8 -0.000066965 0.000014726 0.000012706 22 1 0.000009943 0.000009051 0.000004629 23 1 -0.000002682 -0.000012689 0.000009882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091038 RMS 0.000027650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094509 RMS 0.000026701 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.12122 0.00076 0.00171 0.00505 0.00898 Eigenvalues --- 0.01476 0.01584 0.01898 0.02310 0.02511 Eigenvalues --- 0.02804 0.03363 0.03469 0.03691 0.04215 Eigenvalues --- 0.04635 0.04865 0.05021 0.05896 0.06729 Eigenvalues --- 0.07506 0.08476 0.08523 0.08846 0.09498 Eigenvalues --- 0.09589 0.10287 0.10638 0.11126 0.11299 Eigenvalues --- 0.11572 0.12280 0.12781 0.14453 0.17280 Eigenvalues --- 0.18354 0.20793 0.20972 0.25422 0.27097 Eigenvalues --- 0.28188 0.30449 0.31260 0.31734 0.32157 Eigenvalues --- 0.32423 0.32792 0.33176 0.33468 0.33646 Eigenvalues --- 0.34118 0.34424 0.34602 0.35135 0.35690 Eigenvalues --- 0.35935 0.37785 0.41367 0.46442 0.51013 Eigenvalues --- 0.58261 0.60596 0.63526 Eigenvectors required to have negative eigenvalues: R6 D17 D38 D3 D44 1 0.52631 0.24376 -0.19791 -0.19494 0.19096 D18 R16 A9 D45 D19 1 0.16379 -0.16105 -0.15901 0.15806 0.15790 RFO step: Lambda0=9.478886773D-10 Lambda=-7.55739878D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00179698 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61297 -0.00007 0.00000 -0.00015 -0.00015 2.61283 R2 2.66714 0.00005 0.00000 0.00009 0.00009 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05429 R4 2.86219 0.00001 0.00000 -0.00005 -0.00005 2.86214 R5 2.05777 0.00000 0.00000 -0.00001 -0.00001 2.05777 R6 4.35282 0.00004 0.00000 -0.00063 -0.00063 4.35219 R7 2.94348 0.00000 0.00000 0.00007 0.00007 2.94355 R8 2.07630 0.00000 0.00000 0.00001 0.00001 2.07631 R9 2.07557 -0.00001 0.00000 -0.00002 -0.00002 2.07555 R10 2.86236 -0.00004 0.00000 -0.00005 -0.00005 2.86231 R11 2.07628 0.00000 0.00000 -0.00002 -0.00002 2.07626 R12 2.07548 0.00000 0.00000 0.00004 0.00004 2.07552 R13 2.61323 0.00003 0.00000 -0.00011 -0.00011 2.61312 R14 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R15 2.05425 0.00000 0.00000 0.00003 0.00003 2.05428 R16 2.61428 0.00004 0.00000 -0.00008 -0.00008 2.61419 R17 2.04349 0.00000 0.00000 -0.00002 -0.00002 2.04347 R18 2.63178 0.00004 0.00000 -0.00002 -0.00002 2.63176 R19 2.08729 0.00000 0.00000 -0.00005 -0.00005 2.08724 R20 2.06650 0.00000 0.00000 0.00006 0.00006 2.06656 R21 2.68447 0.00000 0.00000 0.00008 0.00008 2.68455 R22 2.68413 0.00000 0.00000 0.00018 0.00018 2.68431 R23 2.04363 0.00002 0.00000 -0.00002 -0.00002 2.04361 R24 2.63251 0.00007 0.00000 -0.00025 -0.00025 2.63226 A1 2.06931 -0.00004 0.00000 -0.00020 -0.00020 2.06911 A2 2.09656 -0.00001 0.00000 -0.00024 -0.00024 2.09633 A3 2.08990 0.00005 0.00000 0.00060 0.00060 2.09050 A4 2.10683 -0.00002 0.00000 -0.00031 -0.00031 2.10652 A5 2.07709 0.00003 0.00000 -0.00016 -0.00016 2.07693 A6 1.69705 -0.00003 0.00000 0.00040 0.00040 1.69746 A7 2.02370 -0.00002 0.00000 0.00019 0.00019 2.02389 A8 1.64272 0.00009 0.00000 0.00057 0.00057 1.64330 A9 1.73674 -0.00003 0.00000 -0.00030 -0.00030 1.73644 A10 1.96902 0.00007 0.00000 0.00031 0.00031 1.96933 A11 1.88615 -0.00002 0.00000 -0.00006 -0.00006 1.88610 A12 1.92269 -0.00003 0.00000 -0.00001 -0.00001 1.92268 A13 1.90577 -0.00003 0.00000 -0.00036 -0.00036 1.90541 A14 1.93668 -0.00001 0.00000 0.00003 0.00003 1.93671 A15 1.83811 0.00001 0.00000 0.00007 0.00007 1.83817 A16 1.96937 -0.00006 0.00000 -0.00027 -0.00027 1.96910 A17 1.90550 0.00002 0.00000 0.00021 0.00021 1.90571 A18 1.93648 0.00003 0.00000 0.00012 0.00012 1.93660 A19 1.88574 0.00003 0.00000 0.00020 0.00020 1.88594 A20 1.92280 0.00001 0.00000 -0.00005 -0.00005 1.92275 A21 1.83852 -0.00002 0.00000 -0.00020 -0.00020 1.83832 A22 2.10555 0.00000 0.00000 0.00024 0.00024 2.10579 A23 2.02371 -0.00001 0.00000 -0.00005 -0.00005 2.02367 A24 2.07693 0.00000 0.00000 -0.00008 -0.00008 2.07685 A25 2.06861 0.00004 0.00000 0.00027 0.00027 2.06888 A26 2.09048 -0.00005 0.00000 -0.00062 -0.00062 2.08987 A27 2.09664 0.00001 0.00000 0.00033 0.00033 2.09697 A28 1.86715 0.00005 0.00000 0.00008 0.00008 1.86723 A29 1.54446 -0.00003 0.00000 0.00045 0.00045 1.54491 A30 1.78491 0.00002 0.00000 0.00009 0.00009 1.78501 A31 2.22181 0.00002 0.00000 -0.00025 -0.00025 2.22156 A32 1.90165 -0.00003 0.00000 0.00018 0.00018 1.90183 A33 2.03318 -0.00001 0.00000 -0.00029 -0.00029 2.03289 A34 1.93019 0.00000 0.00000 -0.00018 -0.00018 1.93001 A35 1.91783 0.00000 0.00000 0.00001 0.00001 1.91785 A36 1.91803 0.00000 0.00000 0.00005 0.00005 1.91808 A37 1.91212 0.00000 0.00000 0.00002 0.00002 1.91214 A38 1.91234 0.00001 0.00000 -0.00009 -0.00009 1.91224 A39 1.87242 -0.00001 0.00000 0.00020 0.00020 1.87262 A40 2.22001 0.00002 0.00000 0.00024 0.00024 2.22025 A41 1.90127 -0.00001 0.00000 0.00010 0.00010 1.90137 A42 2.03245 -0.00001 0.00000 -0.00007 -0.00007 2.03239 A43 1.84668 0.00004 0.00000 0.00053 0.00053 1.84721 A44 1.84692 0.00001 0.00000 0.00053 0.00053 1.84745 D1 0.57936 0.00001 0.00000 0.00013 0.00013 0.57949 D2 -2.98642 -0.00003 0.00000 -0.00057 -0.00058 -2.98699 D3 -1.15179 -0.00007 0.00000 -0.00073 -0.00073 -1.15252 D4 -2.81219 0.00004 0.00000 0.00096 0.00096 -2.81123 D5 -0.09478 0.00000 0.00000 0.00026 0.00026 -0.09452 D6 1.73985 -0.00005 0.00000 0.00010 0.00010 1.73995 D7 0.00015 -0.00003 0.00000 0.00048 0.00048 0.00063 D8 2.89257 0.00000 0.00000 0.00046 0.00046 2.89302 D9 -2.89246 -0.00005 0.00000 -0.00022 -0.00022 -2.89269 D10 -0.00005 -0.00002 0.00000 -0.00025 -0.00025 -0.00030 D11 -0.54645 -0.00001 0.00000 -0.00165 -0.00165 -0.54810 D12 1.56234 -0.00002 0.00000 -0.00195 -0.00195 1.56039 D13 -2.72126 -0.00003 0.00000 -0.00191 -0.00191 -2.72317 D14 3.00699 0.00001 0.00000 -0.00089 -0.00089 3.00610 D15 -1.16741 0.00001 0.00000 -0.00119 -0.00119 -1.16860 D16 0.83217 0.00000 0.00000 -0.00115 -0.00115 0.83102 D17 1.21515 0.00001 0.00000 -0.00088 -0.00088 1.21427 D18 -2.95925 0.00000 0.00000 -0.00118 -0.00118 -2.96043 D19 -0.95966 -0.00001 0.00000 -0.00114 -0.00114 -0.96080 D20 0.99891 -0.00004 0.00000 -0.00137 -0.00137 0.99754 D21 -3.03733 -0.00003 0.00000 -0.00146 -0.00146 -3.03879 D22 -0.99872 -0.00004 0.00000 -0.00165 -0.00164 -1.00036 D23 -1.12496 -0.00003 0.00000 -0.00123 -0.00123 -1.12619 D24 1.12198 -0.00002 0.00000 -0.00131 -0.00131 1.12067 D25 -3.12259 -0.00003 0.00000 -0.00150 -0.00150 -3.12409 D26 3.11294 -0.00003 0.00000 -0.00151 -0.00151 3.11143 D27 -0.92331 -0.00001 0.00000 -0.00159 -0.00159 -0.92490 D28 1.11531 -0.00002 0.00000 -0.00178 -0.00178 1.11353 D29 -0.00455 -0.00002 0.00000 0.00222 0.00222 -0.00234 D30 2.09252 -0.00001 0.00000 0.00244 0.00244 2.09496 D31 -2.17196 0.00000 0.00000 0.00239 0.00239 -2.16957 D32 -2.10211 -0.00002 0.00000 0.00234 0.00234 -2.09977 D33 -0.00504 -0.00001 0.00000 0.00257 0.00257 -0.00247 D34 2.01367 -0.00001 0.00000 0.00251 0.00251 2.01618 D35 2.16260 -0.00001 0.00000 0.00245 0.00245 2.16505 D36 -2.02352 0.00000 0.00000 0.00268 0.00268 -2.02084 D37 -0.00481 0.00001 0.00000 0.00263 0.00263 -0.00218 D38 0.55387 0.00001 0.00000 -0.00174 -0.00174 0.55214 D39 -3.00324 0.00000 0.00000 -0.00148 -0.00148 -3.00472 D40 -1.55450 0.00000 0.00000 -0.00197 -0.00197 -1.55647 D41 1.17157 -0.00001 0.00000 -0.00172 -0.00172 1.16985 D42 2.72877 0.00000 0.00000 -0.00181 -0.00181 2.72696 D43 -0.82834 -0.00001 0.00000 -0.00156 -0.00156 -0.82990 D44 -0.58189 -0.00001 0.00000 0.00020 0.00020 -0.58169 D45 2.80979 -0.00003 0.00000 0.00036 0.00036 2.81015 D46 2.98764 0.00001 0.00000 -0.00007 -0.00007 2.98757 D47 0.09613 -0.00001 0.00000 0.00009 0.00009 0.09622 D48 1.77375 -0.00003 0.00000 0.00041 0.00041 1.77415 D49 -1.91970 -0.00002 0.00000 0.00090 0.00090 -1.91881 D50 0.00362 -0.00004 0.00000 -0.00014 -0.00014 0.00348 D51 2.59336 -0.00003 0.00000 0.00035 0.00035 2.59371 D52 -2.59195 0.00001 0.00000 0.00063 0.00063 -2.59132 D53 -0.00222 0.00002 0.00000 0.00112 0.00112 -0.00109 D54 2.16308 0.00004 0.00000 -0.00326 -0.00326 2.15982 D55 0.19091 -0.00002 0.00000 -0.00346 -0.00346 0.18745 D56 -2.47095 0.00001 0.00000 -0.00277 -0.00277 -2.47372 D57 1.77926 0.00001 0.00000 0.00473 0.00473 1.78398 D58 -2.37997 0.00001 0.00000 0.00452 0.00452 -2.37545 D59 -0.30536 0.00001 0.00000 0.00454 0.00454 -0.30082 D60 -1.78043 -0.00001 0.00000 -0.00402 -0.00402 -1.78445 D61 2.37853 -0.00001 0.00000 -0.00377 -0.00377 2.37476 D62 0.30405 -0.00001 0.00000 -0.00386 -0.00386 0.30020 D63 -0.18744 -0.00001 0.00000 0.00169 0.00169 -0.18575 D64 2.46889 0.00001 0.00000 0.00222 0.00222 2.47111 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.007640 0.001800 NO RMS Displacement 0.001797 0.001200 NO Predicted change in Energy=-3.773444D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818085 -0.727352 1.521470 2 6 0 1.120592 -1.375931 0.338443 3 6 0 2.116041 -0.781863 -0.636293 4 6 0 2.125074 0.775651 -0.617073 5 6 0 1.133993 1.356749 0.369997 6 6 0 0.825352 0.683971 1.538012 7 1 0 0.360552 -1.274530 2.341840 8 1 0 0.976622 -2.453453 0.275378 9 1 0 3.115810 -1.151809 -0.370172 10 1 0 3.128231 1.127578 -0.339601 11 1 0 1.001651 2.436949 0.332323 12 1 0 0.372966 1.215848 2.371193 13 6 0 -0.720176 -0.676318 -0.855832 14 6 0 -2.561189 0.014797 0.226069 15 6 0 -0.710659 0.706925 -0.839467 16 1 0 -0.407471 -1.324057 -1.663286 17 1 0 -3.460490 0.027711 -0.415069 18 1 0 -2.842539 0.004439 1.282785 19 1 0 -0.391400 1.368179 -1.633391 20 8 0 -1.774626 -1.131072 -0.067889 21 8 0 -1.760115 1.156873 -0.041693 22 1 0 1.942194 1.182004 -1.620931 23 1 0 1.926409 -1.161286 -1.649412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382649 0.000000 3 C 2.518651 1.514578 0.000000 4 C 2.922432 2.559551 1.557658 0.000000 5 C 2.401909 2.732896 2.559434 1.514670 0.000000 6 C 1.411439 2.401943 2.922696 2.518348 1.382804 7 H 1.087082 2.145121 3.491954 4.008983 3.377870 8 H 2.134784 1.088925 2.218926 3.541542 3.814624 9 H 3.006329 2.129146 1.098735 2.181196 3.281511 10 H 3.498732 3.279926 2.181403 1.098712 2.129093 11 H 3.385346 3.814740 3.541303 2.218860 1.088928 12 H 2.167069 3.377623 4.009256 3.491904 2.145646 13 C 2.832034 2.303081 2.846658 3.203227 3.012302 14 C 3.694366 3.937291 4.822325 4.821913 3.933944 15 C 3.157251 3.013179 3.201250 2.845271 2.299525 16 H 3.464205 2.518846 2.777913 3.452118 3.700956 17 H 4.756733 4.850186 5.639330 5.639037 4.846849 18 H 3.740676 4.301582 5.374816 5.374142 4.298224 19 H 3.975834 3.701944 3.450238 2.777883 2.518039 20 O 3.067768 2.933828 3.947444 4.375483 3.852409 21 O 3.555404 3.854617 4.374566 3.946021 2.930068 22 H 3.844990 3.325238 2.203748 1.098316 2.155811 23 H 3.386913 2.155686 1.098332 2.203841 3.323619 6 7 8 9 10 6 C 0.000000 7 H 2.167465 0.000000 8 H 3.385344 2.457574 0.000000 9 H 3.501064 3.868012 2.585950 0.000000 10 H 3.004242 4.540957 4.222724 2.279625 0.000000 11 H 2.134877 4.268986 4.890797 4.224020 2.586170 12 H 1.087077 2.490582 4.268561 4.543575 3.866223 13 C 3.157457 3.427965 2.704990 3.895735 4.281445 14 C 3.692918 3.830852 4.314023 5.826216 5.824754 15 C 2.830594 3.897997 3.752038 4.279836 3.894085 16 H 3.974964 4.078400 2.636221 3.757036 4.501538 17 H 4.755380 4.888429 5.130385 6.681392 6.680318 18 H 3.739028 3.607929 4.652106 6.290556 6.288376 19 H 3.465029 4.832371 4.485505 4.499620 3.757604 20 O 3.554318 3.222787 3.071789 4.899813 5.404936 21 O 3.066552 4.011257 4.541444 5.404864 4.897503 22 H 3.387372 4.923383 4.212465 2.896283 1.746841 23 H 3.844083 4.288920 2.505316 1.746774 2.898082 11 12 13 14 15 11 H 0.000000 12 H 2.458317 0.000000 13 C 3.750844 3.897300 0.000000 14 C 4.309517 3.827969 2.244433 0.000000 15 C 2.701496 3.426600 1.383372 2.244742 0.000000 16 H 4.484779 4.830861 1.081357 3.162388 2.212575 17 H 5.125790 4.885725 2.863433 1.104521 2.864091 18 H 4.647395 3.604388 3.088938 1.093578 3.089070 19 H 2.635696 4.079725 2.211935 3.161837 1.081433 20 O 4.538574 4.008654 1.392666 1.420602 2.259555 21 O 3.066893 3.221107 2.259399 1.420476 1.392930 22 H 2.504936 4.289601 3.335708 5.005420 2.806067 23 H 4.210670 4.922319 2.805241 5.003912 3.331719 16 17 18 19 20 16 H 0.000000 17 H 3.564583 0.000000 18 H 4.046454 1.806962 0.000000 19 H 2.692450 3.563773 4.046226 0.000000 20 O 2.109893 2.074958 2.062557 3.257355 0.000000 21 O 3.257948 2.075016 2.062520 2.109866 2.288141 22 H 3.435558 5.654687 5.719431 2.341042 4.645105 23 H 2.339590 5.652964 5.718353 3.430844 4.024896 21 22 23 21 O 0.000000 22 H 4.025135 0.000000 23 H 4.642099 2.343516 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 -0.813705 0.707095 1.466121 2 6 0 -1.104582 1.366725 0.286292 3 6 0 -2.083240 0.777246 -0.708037 4 6 0 -2.082688 -0.780411 -0.705886 5 6 0 -1.101138 -1.366168 0.287932 6 6 0 -0.812275 -0.704343 1.467208 7 1 0 -0.370561 1.248059 2.298423 8 1 0 -0.966598 2.445741 0.236878 9 1 0 -3.088769 1.138075 -0.451262 10 1 0 -3.087195 -1.141543 -0.445659 11 1 0 -0.961488 -2.445052 0.240275 12 1 0 -0.367631 -1.242520 2.300511 13 6 0 0.756250 0.691619 -0.890874 14 6 0 2.587077 0.000060 0.207896 15 6 0 0.755255 -0.691752 -0.889687 16 1 0 0.450198 1.346230 -1.695330 17 1 0 3.494868 -0.000273 -0.421295 18 1 0 2.854313 0.000570 1.268320 19 1 0 0.450739 -1.346220 -1.694945 20 8 0 1.797260 1.144207 -0.084039 21 8 0 1.796856 -1.143933 -0.082933 22 1 0 -1.883944 -1.174598 -1.711577 23 1 0 -1.882585 1.168915 -1.714350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534090 0.9991560 0.9275053 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1561450468 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoTSDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000623 -0.000015 0.000263 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586306 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048694 -0.000050404 -0.000025765 2 6 -0.000011775 -0.000004863 0.000006711 3 6 0.000030188 -0.000007992 -0.000006163 4 6 -0.000039828 0.000001025 -0.000001950 5 6 0.000045643 -0.000006139 0.000032844 6 6 -0.000040727 0.000002043 0.000037816 7 1 0.000002931 0.000029028 0.000019222 8 1 0.000012103 -0.000000066 -0.000014206 9 1 -0.000006665 -0.000016865 -0.000003268 10 1 0.000002494 -0.000003650 0.000003518 11 1 -0.000010592 -0.000000810 -0.000008693 12 1 0.000015298 0.000034859 -0.000014966 13 6 0.000054073 0.000044108 0.000016904 14 6 0.000004700 0.000004345 -0.000000918 15 6 -0.000074887 -0.000049352 -0.000089233 16 1 -0.000018206 0.000002504 -0.000009911 17 1 0.000001458 0.000002945 -0.000000951 18 1 -0.000001663 -0.000003716 0.000000141 19 1 0.000032453 0.000012342 0.000018159 20 8 -0.000004676 -0.000003969 0.000006021 21 8 -0.000043797 0.000014589 0.000033226 22 1 -0.000000879 0.000000097 0.000001536 23 1 0.000003659 -0.000000061 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089233 RMS 0.000025541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075326 RMS 0.000016977 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.12126 0.00032 0.00224 0.00487 0.00843 Eigenvalues --- 0.01480 0.01583 0.01886 0.02288 0.02501 Eigenvalues --- 0.02809 0.03328 0.03471 0.03694 0.04218 Eigenvalues --- 0.04635 0.04873 0.05023 0.05899 0.06727 Eigenvalues --- 0.07510 0.08478 0.08524 0.08852 0.09499 Eigenvalues --- 0.09592 0.10326 0.10641 0.11143 0.11332 Eigenvalues --- 0.11573 0.12279 0.12775 0.14452 0.17305 Eigenvalues --- 0.18356 0.20820 0.20983 0.25429 0.27102 Eigenvalues --- 0.28189 0.30451 0.31266 0.31742 0.32157 Eigenvalues --- 0.32423 0.32793 0.33175 0.33473 0.33647 Eigenvalues --- 0.34117 0.34423 0.34602 0.35137 0.35690 Eigenvalues --- 0.35937 0.37776 0.41378 0.46461 0.51005 Eigenvalues --- 0.58255 0.60593 0.63474 Eigenvectors required to have negative eigenvalues: R6 D17 D38 D3 D44 1 0.52260 0.24287 -0.20147 -0.19563 0.19227 D18 R16 D45 A9 D49 1 0.16167 -0.16127 0.15917 -0.15900 0.15696 RFO step: Lambda0=5.280184447D-08 Lambda=-7.71332737D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00332333 RMS(Int)= 0.00000616 Iteration 2 RMS(Cart)= 0.00000791 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61283 0.00003 0.00000 0.00042 0.00042 2.61325 R2 2.66723 0.00003 0.00000 0.00007 0.00007 2.66730 R3 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05427 R4 2.86214 -0.00001 0.00000 0.00016 0.00016 2.86230 R5 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R6 4.35219 0.00006 0.00000 -0.00576 -0.00576 4.34644 R7 2.94355 0.00000 0.00000 -0.00004 -0.00005 2.94350 R8 2.07631 0.00000 0.00000 -0.00004 -0.00004 2.07627 R9 2.07555 0.00000 0.00000 -0.00006 -0.00006 2.07548 R10 2.86231 -0.00001 0.00000 -0.00015 -0.00015 2.86216 R11 2.07626 0.00000 0.00000 0.00004 0.00004 2.07631 R12 2.07552 0.00000 0.00000 0.00006 0.00006 2.07558 R13 2.61312 -0.00002 0.00000 -0.00011 -0.00011 2.61301 R14 2.05778 0.00000 0.00000 0.00001 0.00001 2.05778 R15 2.05428 0.00000 0.00000 0.00003 0.00003 2.05431 R16 2.61419 -0.00001 0.00000 -0.00010 -0.00010 2.61410 R17 2.04347 0.00000 0.00000 0.00015 0.00015 2.04362 R18 2.63176 0.00001 0.00000 0.00036 0.00036 2.63211 R19 2.08724 0.00000 0.00000 -0.00003 -0.00003 2.08722 R20 2.06656 0.00000 0.00000 0.00005 0.00005 2.06661 R21 2.68455 0.00000 0.00000 -0.00012 -0.00012 2.68443 R22 2.68431 -0.00002 0.00000 0.00019 0.00019 2.68450 R23 2.04361 0.00000 0.00000 -0.00015 -0.00015 2.04346 R24 2.63226 0.00005 0.00000 -0.00050 -0.00049 2.63176 A1 2.06911 0.00001 0.00000 -0.00043 -0.00043 2.06868 A2 2.09633 0.00003 0.00000 0.00076 0.00076 2.09709 A3 2.09050 -0.00004 0.00000 -0.00063 -0.00063 2.08988 A4 2.10652 -0.00001 0.00000 -0.00101 -0.00101 2.10550 A5 2.07693 0.00001 0.00000 0.00045 0.00045 2.07738 A6 1.69746 0.00003 0.00000 0.00190 0.00190 1.69936 A7 2.02389 -0.00001 0.00000 -0.00052 -0.00052 2.02337 A8 1.64330 0.00000 0.00000 0.00147 0.00147 1.64477 A9 1.73644 -0.00002 0.00000 -0.00084 -0.00084 1.73560 A10 1.96933 -0.00001 0.00000 -0.00025 -0.00026 1.96907 A11 1.88610 0.00000 0.00000 -0.00048 -0.00048 1.88562 A12 1.92268 0.00000 0.00000 0.00031 0.00031 1.92299 A13 1.90541 0.00001 0.00000 0.00041 0.00042 1.90583 A14 1.93671 0.00001 0.00000 -0.00021 -0.00021 1.93650 A15 1.83817 -0.00001 0.00000 0.00025 0.00025 1.83842 A16 1.96910 0.00002 0.00000 0.00022 0.00021 1.96931 A17 1.90571 -0.00001 0.00000 -0.00024 -0.00024 1.90548 A18 1.93660 -0.00001 0.00000 0.00011 0.00011 1.93671 A19 1.88594 -0.00001 0.00000 0.00042 0.00042 1.88636 A20 1.92275 0.00000 0.00000 -0.00028 -0.00028 1.92248 A21 1.83832 0.00000 0.00000 -0.00025 -0.00025 1.83807 A22 2.10579 0.00001 0.00000 0.00108 0.00107 2.10686 A23 2.02367 0.00000 0.00000 -0.00007 -0.00007 2.02359 A24 2.07685 0.00000 0.00000 0.00023 0.00023 2.07708 A25 2.06888 -0.00002 0.00000 0.00027 0.00027 2.06915 A26 2.08987 0.00005 0.00000 0.00078 0.00078 2.09065 A27 2.09697 -0.00003 0.00000 -0.00089 -0.00089 2.09608 A28 1.86723 0.00008 0.00000 0.00170 0.00170 1.86894 A29 1.54491 -0.00003 0.00000 0.00199 0.00199 1.54690 A30 1.78501 -0.00001 0.00000 -0.00093 -0.00093 1.78408 A31 2.22156 0.00000 0.00000 -0.00100 -0.00101 2.22055 A32 1.90183 -0.00001 0.00000 -0.00017 -0.00017 1.90166 A33 2.03289 0.00000 0.00000 -0.00046 -0.00046 2.03243 A34 1.93001 0.00000 0.00000 -0.00010 -0.00010 1.92991 A35 1.91785 0.00000 0.00000 0.00015 0.00015 1.91800 A36 1.91808 -0.00001 0.00000 -0.00017 -0.00017 1.91791 A37 1.91214 0.00000 0.00000 0.00015 0.00015 1.91229 A38 1.91224 0.00001 0.00000 -0.00015 -0.00015 1.91209 A39 1.87262 0.00000 0.00000 0.00013 0.00013 1.87275 A40 2.22025 0.00001 0.00000 0.00095 0.00095 2.22120 A41 1.90137 0.00001 0.00000 0.00033 0.00033 1.90170 A42 2.03239 -0.00001 0.00000 0.00032 0.00032 2.03271 A43 1.84721 0.00002 0.00000 0.00031 0.00031 1.84752 A44 1.84745 -0.00001 0.00000 0.00010 0.00010 1.84755 D1 0.57949 0.00001 0.00000 0.00257 0.00256 0.58205 D2 -2.98699 -0.00001 0.00000 -0.00042 -0.00042 -2.98742 D3 -1.15252 -0.00001 0.00000 -0.00013 -0.00013 -1.15265 D4 -2.81123 0.00001 0.00000 0.00114 0.00114 -2.81009 D5 -0.09452 -0.00001 0.00000 -0.00184 -0.00185 -0.09637 D6 1.73995 -0.00001 0.00000 -0.00155 -0.00155 1.73840 D7 0.00063 -0.00001 0.00000 -0.00022 -0.00022 0.00041 D8 2.89302 0.00000 0.00000 0.00039 0.00039 2.89342 D9 -2.89269 -0.00001 0.00000 0.00100 0.00099 -2.89169 D10 -0.00030 -0.00001 0.00000 0.00161 0.00161 0.00131 D11 -0.54810 -0.00001 0.00000 -0.00699 -0.00699 -0.55509 D12 1.56039 -0.00001 0.00000 -0.00696 -0.00696 1.55343 D13 -2.72317 -0.00001 0.00000 -0.00677 -0.00677 -2.72994 D14 3.00610 0.00000 0.00000 -0.00432 -0.00432 3.00178 D15 -1.16860 0.00001 0.00000 -0.00429 -0.00429 -1.17289 D16 0.83102 0.00000 0.00000 -0.00410 -0.00410 0.82693 D17 1.21427 0.00003 0.00000 -0.00403 -0.00403 1.21024 D18 -2.96043 0.00003 0.00000 -0.00400 -0.00400 -2.96443 D19 -0.96080 0.00003 0.00000 -0.00381 -0.00381 -0.96461 D20 0.99754 -0.00001 0.00000 -0.00288 -0.00288 0.99466 D21 -3.03879 -0.00001 0.00000 -0.00285 -0.00285 -3.04163 D22 -1.00036 -0.00002 0.00000 -0.00293 -0.00293 -1.00329 D23 -1.12619 -0.00001 0.00000 -0.00245 -0.00245 -1.12863 D24 1.12067 -0.00001 0.00000 -0.00242 -0.00241 1.11825 D25 -3.12409 -0.00002 0.00000 -0.00250 -0.00250 -3.12659 D26 3.11143 0.00001 0.00000 -0.00210 -0.00210 3.10933 D27 -0.92490 0.00001 0.00000 -0.00207 -0.00207 -0.92697 D28 1.11353 0.00000 0.00000 -0.00216 -0.00216 1.11137 D29 -0.00234 0.00001 0.00000 0.00842 0.00842 0.00608 D30 2.09496 0.00000 0.00000 0.00892 0.00892 2.10388 D31 -2.16957 0.00000 0.00000 0.00854 0.00854 -2.16103 D32 -2.09977 0.00001 0.00000 0.00890 0.00890 -2.09087 D33 -0.00247 0.00001 0.00000 0.00941 0.00941 0.00693 D34 2.01618 0.00000 0.00000 0.00903 0.00903 2.02521 D35 2.16505 0.00001 0.00000 0.00848 0.00847 2.17353 D36 -2.02084 0.00000 0.00000 0.00898 0.00898 -2.01186 D37 -0.00218 0.00000 0.00000 0.00860 0.00860 0.00642 D38 0.55214 0.00000 0.00000 -0.00669 -0.00669 0.54545 D39 -3.00472 0.00000 0.00000 -0.00350 -0.00350 -3.00821 D40 -1.55647 0.00000 0.00000 -0.00682 -0.00682 -1.56329 D41 1.16985 0.00001 0.00000 -0.00362 -0.00362 1.16623 D42 2.72696 0.00000 0.00000 -0.00660 -0.00660 2.72035 D43 -0.82990 0.00001 0.00000 -0.00341 -0.00341 -0.83330 D44 -0.58169 0.00001 0.00000 0.00229 0.00229 -0.57940 D45 2.81015 -0.00001 0.00000 0.00143 0.00143 2.81158 D46 2.98757 0.00000 0.00000 -0.00094 -0.00094 2.98663 D47 0.09622 -0.00001 0.00000 -0.00180 -0.00180 0.09442 D48 1.77415 -0.00002 0.00000 -0.00098 -0.00098 1.77317 D49 -1.91881 0.00001 0.00000 0.00221 0.00221 -1.91659 D50 0.00348 -0.00004 0.00000 -0.00461 -0.00461 -0.00113 D51 2.59371 -0.00001 0.00000 -0.00142 -0.00141 2.59230 D52 -2.59132 0.00000 0.00000 -0.00131 -0.00131 -2.59263 D53 -0.00109 0.00002 0.00000 0.00189 0.00189 0.00080 D54 2.15982 0.00005 0.00000 -0.00125 -0.00125 2.15858 D55 0.18745 -0.00002 0.00000 -0.00267 -0.00267 0.18478 D56 -2.47372 0.00001 0.00000 0.00044 0.00044 -2.47329 D57 1.78398 0.00000 0.00000 0.00246 0.00246 1.78644 D58 -2.37545 0.00000 0.00000 0.00252 0.00252 -2.37292 D59 -0.30082 0.00001 0.00000 0.00250 0.00250 -0.29832 D60 -1.78445 0.00000 0.00000 -0.00156 -0.00156 -1.78601 D61 2.37476 0.00000 0.00000 -0.00122 -0.00122 2.37354 D62 0.30020 0.00000 0.00000 -0.00139 -0.00139 0.29881 D63 -0.18575 -0.00001 0.00000 -0.00028 -0.00028 -0.18603 D64 2.47111 0.00001 0.00000 0.00276 0.00276 2.47387 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.013977 0.001800 NO RMS Displacement 0.003324 0.001200 NO Predicted change in Energy=-3.592993D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816765 -0.726936 1.521683 2 6 0 1.117670 -1.375270 0.337854 3 6 0 2.116572 -0.782711 -0.634396 4 6 0 2.123813 0.774827 -0.618801 5 6 0 1.136483 1.357278 0.371105 6 6 0 0.826788 0.684401 1.538714 7 1 0 0.357330 -1.272899 2.341786 8 1 0 0.972229 -2.452533 0.273688 9 1 0 3.115359 -1.151349 -0.362916 10 1 0 3.127982 1.128359 -0.346997 11 1 0 1.005408 2.437641 0.333588 12 1 0 0.376293 1.217613 2.372085 13 6 0 -0.718583 -0.674770 -0.856984 14 6 0 -2.560907 0.012395 0.225951 15 6 0 -0.711569 0.708416 -0.839031 16 1 0 -0.405768 -1.320175 -1.666368 17 1 0 -3.461072 0.025825 -0.413938 18 1 0 -2.840933 -0.000024 1.283023 19 1 0 -0.391396 1.371897 -1.630613 20 8 0 -1.773706 -1.132150 -0.071133 21 8 0 -1.761321 1.155892 -0.040713 22 1 0 1.935948 1.178772 -1.622747 23 1 0 1.931521 -1.164496 -1.647439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382871 0.000000 3 C 2.518191 1.514662 0.000000 4 C 2.923241 2.559381 1.557634 0.000000 5 C 2.402082 2.732815 2.559524 1.514590 0.000000 6 C 1.411476 2.401858 2.922048 2.518992 1.382745 7 H 1.087072 2.145773 3.491829 4.009828 3.377646 8 H 2.135262 1.088928 2.218657 3.540979 3.814594 9 H 3.002561 2.128845 1.098713 2.181467 3.278406 10 H 3.503685 3.283067 2.181224 1.098734 2.129352 11 H 3.385514 3.814566 3.541518 2.218744 1.088932 12 H 2.167596 3.377984 4.008590 3.492175 2.145068 13 C 2.831619 2.300035 2.845927 3.199574 3.013086 14 C 3.692452 3.933200 4.821950 4.820945 3.937064 15 C 3.157374 3.012129 3.203704 2.844697 2.302335 16 H 3.465571 2.518095 2.777775 3.447493 3.701160 17 H 4.755330 4.846972 5.640252 5.638609 4.850420 18 H 3.736859 4.295950 5.372704 5.372711 4.300430 19 H 3.975138 3.701225 3.453214 2.776064 2.518235 20 O 3.067866 2.930262 3.946345 4.373460 3.855130 21 O 3.554244 3.852101 4.375923 3.946348 2.933841 22 H 3.843401 3.322147 2.203833 1.098349 2.155563 23 H 3.387842 2.155960 1.098298 2.203644 3.326552 6 7 8 9 10 6 C 0.000000 7 H 2.167104 0.000000 8 H 3.385527 2.458997 0.000000 9 H 3.496245 3.864830 2.586765 0.000000 10 H 3.008072 4.546659 4.225553 2.279798 0.000000 11 H 2.134967 4.268603 4.890653 4.221121 2.585099 12 H 1.087092 2.490768 4.269471 4.538138 3.869518 13 C 3.158303 3.427459 2.701426 3.894912 4.278717 14 C 3.694782 3.826859 4.308271 5.824179 5.825556 15 C 2.832099 3.896890 3.750322 4.281447 3.893662 16 H 3.976187 4.080423 2.635323 3.758434 4.497048 17 H 4.757343 4.884761 5.125353 6.681152 6.680995 18 H 3.739785 3.601399 4.644756 6.285863 6.289527 19 H 3.464283 4.830682 4.484651 4.502350 3.754064 20 O 3.557251 3.222314 3.066345 4.897802 5.404863 21 O 3.068420 4.007994 4.537827 5.404553 4.898964 22 H 3.386660 4.921406 4.208514 2.899594 1.746718 23 H 3.845832 4.289958 2.503998 1.746896 2.894797 11 12 13 14 15 11 H 0.000000 12 H 2.457586 0.000000 13 C 3.751894 3.899583 0.000000 14 C 4.314164 3.832178 2.244794 0.000000 15 C 2.704305 3.428409 1.383320 2.244701 0.000000 16 H 4.484687 4.833331 1.081436 3.162473 2.212053 17 H 5.130799 4.889545 2.865025 1.104507 2.864682 18 H 4.651664 3.608218 3.088572 1.093604 3.088557 19 H 2.635329 4.078572 2.212328 3.162571 1.081351 20 O 4.542101 4.014125 1.392854 1.420537 2.259532 21 O 3.072096 3.224097 2.259408 1.420575 1.392668 22 H 2.505574 4.288673 3.326941 4.999982 2.800855 23 H 4.213970 4.924404 2.808505 5.007651 3.338750 16 17 18 19 20 16 H 0.000000 17 H 3.565835 0.000000 18 H 4.046200 1.806908 0.000000 19 H 2.692347 3.565827 4.046192 0.000000 20 O 2.109830 2.075000 2.062625 3.257761 0.000000 21 O 3.257481 2.074971 2.062518 2.109772 2.288278 22 H 3.424947 5.649630 5.714161 2.335356 4.637822 23 H 2.342544 5.658485 5.720133 3.439406 4.026723 21 22 23 21 O 0.000000 22 H 4.021585 0.000000 23 H 4.647887 2.343402 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 -0.812393 0.704109 1.467686 2 6 0 -1.100897 1.366087 0.288329 3 6 0 -2.083135 0.780703 -0.705015 4 6 0 -2.081729 -0.776923 -0.709622 5 6 0 -1.104619 -1.366725 0.286056 6 6 0 -0.814619 -0.707364 1.466364 7 1 0 -0.367235 1.241904 2.300954 8 1 0 -0.960728 2.444877 0.240059 9 1 0 -3.087593 1.140275 -0.442444 10 1 0 -3.087465 -1.139482 -0.456120 11 1 0 -0.966905 -2.445771 0.236391 12 1 0 -0.372443 -1.248858 2.298851 13 6 0 0.755346 0.691286 -0.890300 14 6 0 2.586692 0.000286 0.208695 15 6 0 0.755956 -0.692034 -0.890296 16 1 0 0.449872 1.345409 -1.695478 17 1 0 3.495514 0.000124 -0.418981 18 1 0 2.852280 0.000524 1.269559 19 1 0 0.450326 -1.346938 -1.694666 20 8 0 1.797096 1.144235 -0.084300 21 8 0 1.797312 -1.144043 -0.083580 22 1 0 -1.877971 -1.166760 -1.716042 23 1 0 -1.886536 1.176619 -1.710430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529987 0.9991882 0.9276219 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1535095022 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoTSDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000886 0.000075 0.000278 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586071 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065824 -0.000004282 -0.000073872 2 6 0.000040768 -0.000003408 0.000032057 3 6 -0.000047746 0.000020252 0.000021024 4 6 0.000086634 0.000023107 0.000006771 5 6 -0.000014906 -0.000042535 -0.000016641 6 6 0.000049807 0.000078076 -0.000073236 7 1 0.000030740 -0.000040113 -0.000004434 8 1 -0.000021316 0.000003826 0.000050486 9 1 0.000014270 0.000015077 -0.000006795 10 1 -0.000005870 0.000008937 0.000003207 11 1 0.000007214 -0.000003303 0.000011988 12 1 0.000000015 -0.000047515 0.000020930 13 6 0.000022088 -0.000015436 -0.000032992 14 6 -0.000017978 -0.000011297 0.000002159 15 6 -0.000041495 -0.000016257 0.000001315 16 1 -0.000001335 0.000003268 0.000019607 17 1 0.000001243 -0.000000366 -0.000003327 18 1 -0.000002366 -0.000006459 -0.000005077 19 1 -0.000006131 0.000013013 -0.000010070 20 8 -0.000042114 0.000010193 0.000024427 21 8 0.000006488 0.000018846 0.000024828 22 1 0.000017244 0.000004520 0.000000066 23 1 -0.000009430 -0.000008145 0.000007578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086634 RMS 0.000029027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116606 RMS 0.000025372 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.12156 0.00060 0.00218 0.00494 0.00805 Eigenvalues --- 0.01483 0.01578 0.01871 0.02246 0.02495 Eigenvalues --- 0.02818 0.03288 0.03473 0.03696 0.04215 Eigenvalues --- 0.04638 0.04881 0.05028 0.05902 0.06732 Eigenvalues --- 0.07513 0.08479 0.08524 0.08856 0.09499 Eigenvalues --- 0.09600 0.10354 0.10639 0.11153 0.11367 Eigenvalues --- 0.11574 0.12279 0.12765 0.14447 0.17332 Eigenvalues --- 0.18363 0.20843 0.21003 0.25443 0.27109 Eigenvalues --- 0.28190 0.30452 0.31269 0.31747 0.32158 Eigenvalues --- 0.32423 0.32793 0.33175 0.33476 0.33648 Eigenvalues --- 0.34115 0.34423 0.34602 0.35139 0.35690 Eigenvalues --- 0.35938 0.37759 0.41408 0.46464 0.51002 Eigenvalues --- 0.58241 0.60590 0.63437 Eigenvectors required to have negative eigenvalues: R6 D17 D38 D44 D3 1 0.51365 0.24354 -0.20472 0.19620 -0.19404 R16 D18 D45 A9 D49 1 -0.16155 0.16144 0.16064 -0.15891 0.15780 RFO step: Lambda0=4.446684081D-08 Lambda=-9.79601418D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00241521 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000430 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61325 -0.00012 0.00000 -0.00023 -0.00023 2.61302 R2 2.66730 0.00001 0.00000 -0.00006 -0.00006 2.66725 R3 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R4 2.86230 0.00002 0.00000 -0.00007 -0.00007 2.86222 R5 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R6 4.34644 0.00006 0.00000 0.00251 0.00251 4.34894 R7 2.94350 0.00001 0.00000 0.00005 0.00005 2.94355 R8 2.07627 0.00001 0.00000 0.00002 0.00002 2.07629 R9 2.07548 0.00000 0.00000 0.00004 0.00004 2.07552 R10 2.86216 -0.00001 0.00000 0.00008 0.00008 2.86224 R11 2.07631 0.00000 0.00000 -0.00002 -0.00002 2.07629 R12 2.07558 0.00000 0.00000 -0.00005 -0.00005 2.07553 R13 2.61301 -0.00002 0.00000 0.00003 0.00003 2.61304 R14 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R15 2.05431 -0.00001 0.00000 -0.00002 -0.00002 2.05428 R16 2.61410 0.00001 0.00000 0.00009 0.00009 2.61419 R17 2.04362 -0.00002 0.00000 -0.00007 -0.00007 2.04355 R18 2.63211 0.00005 0.00000 -0.00008 -0.00008 2.63203 R19 2.08722 0.00000 0.00000 0.00003 0.00003 2.08725 R20 2.06661 -0.00001 0.00000 -0.00006 -0.00006 2.06656 R21 2.68443 -0.00001 0.00000 0.00000 0.00000 2.68443 R22 2.68450 0.00001 0.00000 -0.00011 -0.00011 2.68439 R23 2.04346 0.00001 0.00000 0.00009 0.00009 2.04355 R24 2.63176 0.00002 0.00000 0.00032 0.00032 2.63209 A1 2.06868 0.00000 0.00000 0.00026 0.00026 2.06894 A2 2.09709 -0.00004 0.00000 -0.00045 -0.00045 2.09664 A3 2.08988 0.00005 0.00000 0.00036 0.00037 2.09024 A4 2.10550 -0.00003 0.00000 0.00063 0.00063 2.10613 A5 2.07738 0.00000 0.00000 -0.00041 -0.00040 2.07697 A6 1.69936 -0.00003 0.00000 -0.00100 -0.00100 1.69836 A7 2.02337 0.00002 0.00000 0.00033 0.00033 2.02370 A8 1.64477 0.00010 0.00000 -0.00086 -0.00086 1.64391 A9 1.73560 -0.00004 0.00000 0.00060 0.00060 1.73619 A10 1.96907 0.00006 0.00000 0.00012 0.00012 1.96919 A11 1.88562 -0.00001 0.00000 0.00034 0.00035 1.88596 A12 1.92299 -0.00002 0.00000 -0.00024 -0.00024 1.92275 A13 1.90583 -0.00004 0.00000 -0.00020 -0.00020 1.90562 A14 1.93650 0.00000 0.00000 0.00015 0.00015 1.93666 A15 1.83842 0.00001 0.00000 -0.00019 -0.00019 1.83823 A16 1.96931 -0.00005 0.00000 -0.00013 -0.00013 1.96918 A17 1.90548 0.00002 0.00000 0.00016 0.00016 1.90564 A18 1.93671 0.00002 0.00000 -0.00006 -0.00006 1.93665 A19 1.88636 0.00002 0.00000 -0.00036 -0.00036 1.88601 A20 1.92248 0.00001 0.00000 0.00021 0.00022 1.92269 A21 1.83807 -0.00001 0.00000 0.00019 0.00018 1.83825 A22 2.10686 -0.00001 0.00000 -0.00073 -0.00074 2.10613 A23 2.02359 0.00001 0.00000 0.00009 0.00009 2.02369 A24 2.07708 0.00000 0.00000 -0.00011 -0.00011 2.07697 A25 2.06915 0.00003 0.00000 -0.00020 -0.00020 2.06895 A26 2.09065 -0.00007 0.00000 -0.00045 -0.00045 2.09020 A27 2.09608 0.00004 0.00000 0.00059 0.00059 2.09667 A28 1.86894 0.00004 0.00000 -0.00072 -0.00072 1.86822 A29 1.54690 -0.00003 0.00000 -0.00099 -0.00099 1.54592 A30 1.78408 0.00001 0.00000 0.00061 0.00061 1.78469 A31 2.22055 0.00002 0.00000 0.00044 0.00044 2.22099 A32 1.90166 -0.00003 0.00000 -0.00003 -0.00003 1.90163 A33 2.03243 0.00000 0.00000 0.00027 0.00027 2.03270 A34 1.92991 0.00000 0.00000 0.00013 0.00013 1.93003 A35 1.91800 0.00000 0.00000 -0.00007 -0.00006 1.91794 A36 1.91791 0.00000 0.00000 0.00005 0.00005 1.91796 A37 1.91229 -0.00001 0.00000 -0.00009 -0.00009 1.91220 A38 1.91209 0.00001 0.00000 0.00010 0.00010 1.91220 A39 1.87275 0.00000 0.00000 -0.00013 -0.00013 1.87262 A40 2.22120 0.00000 0.00000 -0.00037 -0.00037 2.22083 A41 1.90170 0.00001 0.00000 -0.00015 -0.00015 1.90155 A42 2.03271 -0.00001 0.00000 -0.00007 -0.00007 2.03263 A43 1.84752 0.00002 0.00000 -0.00030 -0.00031 1.84721 A44 1.84755 0.00000 0.00000 -0.00028 -0.00028 1.84727 D1 0.58205 0.00000 0.00000 -0.00130 -0.00130 0.58076 D2 -2.98742 -0.00002 0.00000 0.00023 0.00023 -2.98719 D3 -1.15265 -0.00009 0.00000 0.00020 0.00020 -1.15245 D4 -2.81009 0.00003 0.00000 -0.00044 -0.00044 -2.81052 D5 -0.09637 0.00001 0.00000 0.00109 0.00109 -0.09528 D6 1.73840 -0.00005 0.00000 0.00106 0.00106 1.73946 D7 0.00041 -0.00002 0.00000 -0.00030 -0.00030 0.00012 D8 2.89342 0.00000 0.00000 -0.00047 -0.00047 2.89294 D9 -2.89169 -0.00004 0.00000 -0.00103 -0.00103 -2.89273 D10 0.00131 -0.00002 0.00000 -0.00121 -0.00121 0.00010 D11 -0.55509 0.00001 0.00000 0.00468 0.00468 -0.55041 D12 1.55343 -0.00001 0.00000 0.00474 0.00474 1.55816 D13 -2.72994 -0.00002 0.00000 0.00457 0.00457 -2.72537 D14 3.00178 0.00003 0.00000 0.00338 0.00338 3.00515 D15 -1.17289 0.00001 0.00000 0.00343 0.00343 -1.16946 D16 0.82693 0.00001 0.00000 0.00327 0.00327 0.83019 D17 1.21024 0.00002 0.00000 0.00309 0.00309 1.21333 D18 -2.96443 0.00000 0.00000 0.00314 0.00314 -2.96129 D19 -0.96461 0.00000 0.00000 0.00298 0.00298 -0.96164 D20 0.99466 -0.00002 0.00000 0.00191 0.00191 0.99658 D21 -3.04163 0.00000 0.00000 0.00186 0.00186 -3.03977 D22 -1.00329 -0.00001 0.00000 0.00196 0.00196 -1.00134 D23 -1.12863 0.00000 0.00000 0.00161 0.00161 -1.12703 D24 1.11825 0.00001 0.00000 0.00155 0.00155 1.11981 D25 -3.12659 0.00001 0.00000 0.00165 0.00165 -3.12494 D26 3.10933 -0.00004 0.00000 0.00137 0.00137 3.11069 D27 -0.92697 -0.00002 0.00000 0.00131 0.00131 -0.92566 D28 1.11137 -0.00003 0.00000 0.00141 0.00141 1.11278 D29 0.00608 -0.00002 0.00000 -0.00595 -0.00596 0.00012 D30 2.10388 -0.00002 0.00000 -0.00638 -0.00638 2.09750 D31 -2.16103 -0.00001 0.00000 -0.00609 -0.00609 -2.16712 D32 -2.09087 -0.00002 0.00000 -0.00633 -0.00633 -2.09720 D33 0.00693 -0.00001 0.00000 -0.00675 -0.00675 0.00018 D34 2.02521 -0.00001 0.00000 -0.00647 -0.00647 2.01874 D35 2.17353 0.00000 0.00000 -0.00606 -0.00606 2.16746 D36 -2.01186 0.00000 0.00000 -0.00648 -0.00648 -2.01834 D37 0.00642 0.00000 0.00000 -0.00620 -0.00620 0.00022 D38 0.54545 0.00001 0.00000 0.00481 0.00481 0.55026 D39 -3.00821 -0.00001 0.00000 0.00286 0.00286 -3.00535 D40 -1.56329 0.00000 0.00000 0.00493 0.00493 -1.55836 D41 1.16623 -0.00001 0.00000 0.00298 0.00298 1.16922 D42 2.72035 0.00000 0.00000 0.00480 0.00480 2.72515 D43 -0.83330 -0.00001 0.00000 0.00284 0.00284 -0.83046 D44 -0.57940 -0.00001 0.00000 -0.00147 -0.00147 -0.58086 D45 2.81158 -0.00002 0.00000 -0.00114 -0.00114 2.81044 D46 2.98663 0.00000 0.00000 0.00051 0.00051 2.98713 D47 0.09442 -0.00001 0.00000 0.00084 0.00084 0.09525 D48 1.77317 0.00000 0.00000 -0.00011 -0.00011 1.77306 D49 -1.91659 0.00000 0.00000 -0.00130 -0.00130 -1.91789 D50 -0.00113 -0.00001 0.00000 0.00161 0.00161 0.00048 D51 2.59230 0.00000 0.00000 0.00042 0.00042 2.59271 D52 -2.59263 0.00001 0.00000 0.00023 0.00023 -2.59240 D53 0.00080 0.00002 0.00000 -0.00096 -0.00096 -0.00016 D54 2.15858 0.00003 0.00000 0.00175 0.00175 2.16032 D55 0.18478 -0.00001 0.00000 0.00228 0.00228 0.18706 D56 -2.47329 0.00000 0.00000 0.00100 0.00100 -2.47229 D57 1.78644 0.00000 0.00000 -0.00284 -0.00284 1.78360 D58 -2.37292 -0.00001 0.00000 -0.00279 -0.00279 -2.37571 D59 -0.29832 0.00000 0.00000 -0.00279 -0.00279 -0.30110 D60 -1.78601 0.00001 0.00000 0.00234 0.00234 -1.78367 D61 2.37354 0.00000 0.00000 0.00208 0.00208 2.37562 D62 0.29881 0.00001 0.00000 0.00221 0.00221 0.30102 D63 -0.18603 -0.00001 0.00000 -0.00078 -0.00078 -0.18681 D64 2.47387 -0.00001 0.00000 -0.00193 -0.00193 2.47194 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.010334 0.001800 NO RMS Displacement 0.002415 0.001200 NO Predicted change in Energy=-4.675467D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817954 -0.727067 1.521595 2 6 0 1.119421 -1.375530 0.338121 3 6 0 2.116001 -0.782111 -0.635925 4 6 0 2.124885 0.775418 -0.617577 5 6 0 1.135118 1.357042 0.370444 6 6 0 0.826132 0.684257 1.538311 7 1 0 0.360083 -1.273802 2.342065 8 1 0 0.974963 -2.452976 0.274840 9 1 0 3.115386 -1.152042 -0.368384 10 1 0 3.128430 1.127540 -0.341716 11 1 0 1.003106 2.437279 0.332728 12 1 0 0.374585 1.216638 2.371628 13 6 0 -0.719489 -0.675920 -0.855706 14 6 0 -2.561373 0.013769 0.225763 15 6 0 -0.711291 0.707326 -0.839221 16 1 0 -0.407157 -1.322812 -1.664039 17 1 0 -3.460277 0.026623 -0.415939 18 1 0 -2.843360 0.002894 1.282301 19 1 0 -0.391545 1.369412 -1.632207 20 8 0 -1.774081 -1.131522 -0.068187 21 8 0 -1.760701 1.156400 -0.041051 22 1 0 1.940631 1.181249 -1.621401 23 1 0 1.927487 -1.162064 -1.649042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382750 0.000000 3 C 2.518501 1.514624 0.000000 4 C 2.922599 2.559471 1.557662 0.000000 5 C 2.401926 2.732808 2.559470 1.514632 0.000000 6 C 1.411446 2.401915 2.922550 2.518516 1.382760 7 H 1.087077 2.145398 3.491910 4.009153 3.377767 8 H 2.134903 1.088927 2.218840 3.541364 3.814581 9 H 3.005132 2.129078 1.098725 2.181351 3.280675 10 H 3.499971 3.280801 2.181361 1.098723 2.129116 11 H 3.385376 3.814586 3.541369 2.218839 1.088927 12 H 2.167284 3.377760 4.009102 3.491929 2.145428 13 C 2.831591 2.301362 2.845977 3.202117 3.012632 14 C 3.694303 3.935864 4.822216 4.822069 3.935653 15 C 3.157455 3.012628 3.202082 2.845638 2.301010 16 H 3.464689 2.518305 2.777715 3.450926 3.701263 17 H 4.756611 4.848533 5.638912 5.638740 4.848306 18 H 3.741032 4.300600 5.375043 5.374922 4.300406 19 H 3.975497 3.701340 3.451002 2.777539 2.518227 20 O 3.067513 2.932060 3.946790 4.374950 3.853412 21 O 3.555105 3.853510 4.374988 3.946556 2.931783 22 H 3.844541 3.324339 2.203792 1.098322 2.155736 23 H 3.387215 2.155772 1.098320 2.203797 3.324465 6 7 8 9 10 6 C 0.000000 7 H 2.167306 0.000000 8 H 3.385371 2.458037 0.000000 9 H 3.499738 3.866918 2.586035 0.000000 10 H 3.005259 4.542342 4.223465 2.279775 0.000000 11 H 2.134909 4.268845 4.890678 4.223329 2.585980 12 H 1.087079 2.490657 4.268845 4.542059 3.867019 13 C 3.157585 3.427635 2.703189 3.894925 4.280553 14 C 3.694256 3.830337 4.311950 5.825609 5.825494 15 C 2.831406 3.897858 3.751278 4.280466 3.894554 16 H 3.975471 4.079206 2.635674 3.757152 4.500348 17 H 4.756561 4.888030 5.128054 6.680633 6.680464 18 H 3.740985 3.607645 4.650361 6.290094 6.290035 19 H 3.464731 4.831807 4.484955 4.500394 3.756873 20 O 3.555136 3.222454 3.069389 4.898717 5.404886 21 O 3.067410 4.010343 4.539960 5.404838 4.898452 22 H 3.387165 4.922852 4.211393 2.897300 1.746810 23 H 3.844620 4.289309 2.505010 1.746793 2.897180 11 12 13 14 15 11 H 0.000000 12 H 2.458072 0.000000 13 C 3.751229 3.898007 0.000000 14 C 4.311654 3.830337 2.244501 0.000000 15 C 2.702843 3.427547 1.383368 2.244553 0.000000 16 H 4.484886 4.831825 1.081398 3.162032 2.212302 17 H 5.127724 4.888029 2.863369 1.104524 2.863468 18 H 4.650078 3.607628 3.089124 1.093575 3.089142 19 H 2.635595 4.079337 2.212212 3.161957 1.081398 20 O 4.539806 4.010401 1.392812 1.420538 2.259508 21 O 3.069037 3.222436 2.259465 1.420518 1.392840 22 H 2.505031 4.289292 3.333407 5.004304 2.805191 23 H 4.211551 4.922957 2.805744 5.004732 3.333703 16 17 18 19 20 16 H 0.000000 17 H 3.563744 0.000000 18 H 4.046418 1.806977 0.000000 19 H 2.692457 3.563636 4.046371 0.000000 20 O 2.109933 2.074967 2.062540 3.257642 0.000000 21 O 3.257708 2.074969 2.062520 2.109914 2.288122 22 H 3.432819 5.652973 5.718965 2.339779 4.643325 23 H 2.340220 5.653453 5.719342 3.433157 4.025126 21 22 23 21 O 0.000000 22 H 4.024671 0.000000 23 H 4.643666 2.343513 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 -0.813423 0.705831 1.466711 2 6 0 -1.102955 1.366422 0.286971 3 6 0 -2.082888 0.778720 -0.707224 4 6 0 -2.082695 -0.778942 -0.707222 5 6 0 -1.102729 -1.366386 0.287106 6 6 0 -0.813377 -0.705615 1.466802 7 1 0 -0.369815 1.245522 2.299587 8 1 0 -0.964117 2.445362 0.238243 9 1 0 -3.087948 1.139644 -0.448794 10 1 0 -3.087704 -1.140131 -0.448978 11 1 0 -0.963763 -2.445316 0.238525 12 1 0 -0.369806 -1.245135 2.299811 13 6 0 0.755866 0.691652 -0.890202 14 6 0 2.587258 0.000017 0.207717 15 6 0 0.755727 -0.691717 -0.890014 16 1 0 0.450475 1.346190 -1.695024 17 1 0 3.494701 -0.000039 -0.421983 18 1 0 2.855060 0.000088 1.267995 19 1 0 0.450553 -1.346267 -1.694908 20 8 0 1.797116 1.144083 -0.083339 21 8 0 1.797067 -1.144039 -0.083158 22 1 0 -1.882644 -1.171839 -1.713165 23 1 0 -1.883157 1.171674 -1.713207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533767 0.9991143 0.9274883 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1520374011 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoTSDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000500 -0.000031 -0.000141 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586530 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001460 -0.000018739 -0.000020042 2 6 0.000012231 -0.000007050 0.000014138 3 6 -0.000000842 0.000000806 0.000001932 4 6 -0.000003617 0.000001382 -0.000000784 5 6 0.000012853 -0.000002474 0.000008696 6 6 -0.000002636 0.000017583 -0.000004900 7 1 0.000007644 0.000000802 0.000004518 8 1 0.000000534 0.000000421 0.000000596 9 1 0.000000614 0.000000652 -0.000000671 10 1 0.000000107 -0.000000561 -0.000000461 11 1 0.000002206 0.000000085 0.000001764 12 1 0.000004895 0.000002239 -0.000000348 13 6 0.000014750 0.000014094 -0.000008120 14 6 -0.000005034 -0.000000192 0.000003408 15 6 -0.000022284 -0.000021657 -0.000023457 16 1 -0.000003041 -0.000000453 0.000002967 17 1 -0.000000463 0.000000229 0.000001135 18 1 0.000000013 -0.000001848 -0.000000143 19 1 0.000006212 0.000006740 0.000002194 20 8 -0.000013573 0.000000295 0.000005762 21 8 -0.000013103 0.000007486 0.000013242 22 1 0.000003370 0.000000660 -0.000001092 23 1 -0.000002296 -0.000000499 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023457 RMS 0.000008225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035431 RMS 0.000007712 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.12156 0.00060 0.00229 0.00486 0.00792 Eigenvalues --- 0.01480 0.01576 0.01859 0.02221 0.02493 Eigenvalues --- 0.02818 0.03259 0.03472 0.03697 0.04216 Eigenvalues --- 0.04639 0.04888 0.05028 0.05904 0.06732 Eigenvalues --- 0.07515 0.08480 0.08524 0.08859 0.09499 Eigenvalues --- 0.09601 0.10372 0.10642 0.11159 0.11395 Eigenvalues --- 0.11576 0.12279 0.12755 0.14437 0.17348 Eigenvalues --- 0.18362 0.20850 0.21007 0.25440 0.27111 Eigenvalues --- 0.28190 0.30447 0.31266 0.31741 0.32158 Eigenvalues --- 0.32422 0.32793 0.33174 0.33472 0.33648 Eigenvalues --- 0.34114 0.34422 0.34603 0.35138 0.35690 Eigenvalues --- 0.35938 0.37748 0.41412 0.46450 0.50993 Eigenvalues --- 0.58225 0.60585 0.63400 Eigenvectors required to have negative eigenvalues: R6 D17 D38 D44 D3 1 0.51055 0.24669 -0.20260 0.19671 -0.19344 D18 R16 D45 D49 A9 1 0.16395 -0.16169 0.16024 0.15917 -0.15826 RFO step: Lambda0=1.979501218D-08 Lambda=-3.19444138D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017038 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61302 -0.00001 0.00000 0.00002 0.00002 2.61303 R2 2.66725 0.00002 0.00000 -0.00001 -0.00001 2.66724 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86222 0.00000 0.00000 0.00001 0.00001 2.86223 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 4.34894 0.00004 0.00000 -0.00042 -0.00042 4.34853 R7 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R8 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R9 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R10 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R11 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R12 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.61304 -0.00001 0.00000 0.00000 0.00000 2.61304 R14 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R15 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.61419 -0.00001 0.00000 0.00003 0.00003 2.61421 R17 2.04355 0.00000 0.00000 0.00001 0.00001 2.04355 R18 2.63203 0.00002 0.00000 0.00006 0.00006 2.63209 R19 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R20 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06655 R21 2.68443 0.00000 0.00000 -0.00002 -0.00002 2.68440 R22 2.68439 0.00000 0.00000 0.00000 0.00000 2.68439 R23 2.04355 0.00000 0.00000 0.00001 0.00001 2.04355 R24 2.63209 0.00002 0.00000 0.00001 0.00001 2.63210 A1 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A2 2.09664 0.00000 0.00000 0.00002 0.00002 2.09666 A3 2.09024 0.00000 0.00000 0.00002 0.00002 2.09026 A4 2.10613 -0.00001 0.00000 -0.00003 -0.00003 2.10610 A5 2.07697 0.00001 0.00000 -0.00001 -0.00001 2.07696 A6 1.69836 0.00001 0.00000 0.00008 0.00008 1.69844 A7 2.02370 0.00000 0.00000 -0.00002 -0.00002 2.02368 A8 1.64391 0.00001 0.00000 0.00002 0.00002 1.64392 A9 1.73619 -0.00002 0.00000 0.00004 0.00004 1.73623 A10 1.96919 0.00001 0.00000 -0.00001 -0.00001 1.96918 A11 1.88596 0.00000 0.00000 0.00001 0.00001 1.88598 A12 1.92275 0.00000 0.00000 -0.00002 -0.00002 1.92274 A13 1.90562 -0.00001 0.00000 0.00000 0.00000 1.90562 A14 1.93666 0.00000 0.00000 0.00000 0.00000 1.93666 A15 1.83823 0.00000 0.00000 0.00001 0.00001 1.83824 A16 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A17 1.90564 0.00000 0.00000 -0.00001 -0.00001 1.90563 A18 1.93665 0.00000 0.00000 0.00001 0.00001 1.93666 A19 1.88601 0.00000 0.00000 -0.00002 -0.00002 1.88598 A20 1.92269 0.00000 0.00000 0.00003 0.00003 1.92272 A21 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A22 2.10613 0.00000 0.00000 -0.00004 -0.00004 2.10608 A23 2.02369 0.00000 0.00000 0.00000 0.00000 2.02369 A24 2.07697 0.00000 0.00000 -0.00001 -0.00001 2.07696 A25 2.06895 0.00000 0.00000 -0.00001 -0.00001 2.06894 A26 2.09020 0.00000 0.00000 0.00002 0.00002 2.09022 A27 2.09667 0.00000 0.00000 0.00001 0.00001 2.09669 A28 1.86822 0.00003 0.00000 0.00012 0.00012 1.86834 A29 1.54592 -0.00002 0.00000 0.00008 0.00008 1.54600 A30 1.78469 0.00000 0.00000 0.00007 0.00007 1.78476 A31 2.22099 0.00000 0.00000 -0.00007 -0.00007 2.22092 A32 1.90163 -0.00001 0.00000 -0.00005 -0.00005 1.90158 A33 2.03270 0.00000 0.00000 -0.00003 -0.00003 2.03267 A34 1.93003 0.00000 0.00000 0.00001 0.00001 1.93004 A35 1.91794 0.00000 0.00000 0.00001 0.00001 1.91794 A36 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A37 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A38 1.91220 0.00000 0.00000 0.00001 0.00001 1.91220 A39 1.87262 0.00000 0.00000 -0.00001 -0.00001 1.87261 A40 2.22083 0.00000 0.00000 0.00007 0.00007 2.22089 A41 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A42 2.03263 -0.00001 0.00000 0.00003 0.00003 2.03266 A43 1.84721 0.00001 0.00000 -0.00001 -0.00001 1.84721 A44 1.84727 0.00000 0.00000 -0.00005 -0.00005 1.84722 D1 0.58076 0.00000 0.00000 0.00013 0.00013 0.58088 D2 -2.98719 -0.00001 0.00000 -0.00002 -0.00002 -2.98721 D3 -1.15245 -0.00002 0.00000 0.00006 0.00006 -1.15238 D4 -2.81052 0.00001 0.00000 0.00025 0.00025 -2.81028 D5 -0.09528 0.00000 0.00000 0.00009 0.00009 -0.09519 D6 1.73946 -0.00001 0.00000 0.00018 0.00018 1.73964 D7 0.00012 0.00000 0.00000 -0.00009 -0.00009 0.00003 D8 2.89294 0.00000 0.00000 0.00004 0.00004 2.89298 D9 -2.89273 -0.00001 0.00000 -0.00020 -0.00020 -2.89293 D10 0.00010 -0.00001 0.00000 -0.00008 -0.00008 0.00002 D11 -0.55041 0.00000 0.00000 0.00000 0.00000 -0.55041 D12 1.55816 -0.00001 0.00000 0.00000 0.00000 1.55816 D13 -2.72537 -0.00001 0.00000 0.00001 0.00001 -2.72536 D14 3.00515 0.00001 0.00000 0.00014 0.00014 3.00530 D15 -1.16946 0.00000 0.00000 0.00014 0.00014 -1.16932 D16 0.83019 0.00000 0.00000 0.00016 0.00016 0.83036 D17 1.21333 0.00002 0.00000 0.00010 0.00010 1.21342 D18 -2.96129 0.00001 0.00000 0.00010 0.00010 -2.96119 D19 -0.96164 0.00001 0.00000 0.00012 0.00012 -0.96152 D20 0.99658 -0.00001 0.00000 -0.00007 -0.00007 0.99650 D21 -3.03977 0.00000 0.00000 -0.00009 -0.00009 -3.03987 D22 -1.00134 -0.00001 0.00000 -0.00010 -0.00010 -1.00144 D23 -1.12703 0.00000 0.00000 -0.00006 -0.00006 -1.12709 D24 1.11981 0.00000 0.00000 -0.00008 -0.00008 1.11973 D25 -3.12494 0.00000 0.00000 -0.00009 -0.00009 -3.12503 D26 3.11069 0.00000 0.00000 -0.00006 -0.00006 3.11064 D27 -0.92566 0.00000 0.00000 -0.00007 -0.00007 -0.92573 D28 1.11278 0.00000 0.00000 -0.00008 -0.00008 1.11270 D29 0.00012 0.00000 0.00000 -0.00014 -0.00014 -0.00002 D30 2.09750 0.00000 0.00000 -0.00018 -0.00018 2.09732 D31 -2.16712 0.00000 0.00000 -0.00019 -0.00019 -2.16731 D32 -2.09720 0.00000 0.00000 -0.00015 -0.00015 -2.09734 D33 0.00018 0.00000 0.00000 -0.00019 -0.00019 0.00000 D34 2.01874 0.00000 0.00000 -0.00020 -0.00020 2.01855 D35 2.16746 0.00000 0.00000 -0.00017 -0.00017 2.16730 D36 -2.01834 0.00000 0.00000 -0.00021 -0.00021 -2.01855 D37 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D38 0.55026 0.00000 0.00000 0.00019 0.00019 0.55045 D39 -3.00535 0.00000 0.00000 0.00006 0.00006 -3.00530 D40 -1.55836 0.00000 0.00000 0.00022 0.00022 -1.55814 D41 1.16922 0.00000 0.00000 0.00009 0.00009 1.16931 D42 2.72515 0.00000 0.00000 0.00023 0.00023 2.72538 D43 -0.83046 0.00000 0.00000 0.00010 0.00010 -0.83036 D44 -0.58086 0.00000 0.00000 -0.00007 -0.00007 -0.58094 D45 2.81044 0.00000 0.00000 -0.00020 -0.00020 2.81025 D46 2.98713 0.00000 0.00000 0.00006 0.00006 2.98719 D47 0.09525 0.00000 0.00000 -0.00007 -0.00007 0.09519 D48 1.77306 -0.00001 0.00000 -0.00019 -0.00019 1.77287 D49 -1.91789 0.00000 0.00000 0.00002 0.00002 -1.91787 D50 0.00048 -0.00001 0.00000 -0.00036 -0.00036 0.00012 D51 2.59271 0.00000 0.00000 -0.00015 -0.00015 2.59256 D52 -2.59240 0.00000 0.00000 -0.00007 -0.00007 -2.59247 D53 -0.00016 0.00001 0.00000 0.00014 0.00014 -0.00002 D54 2.16032 0.00002 0.00000 0.00021 0.00021 2.16053 D55 0.18706 -0.00001 0.00000 0.00006 0.00006 0.18712 D56 -2.47229 0.00000 0.00000 0.00033 0.00033 -2.47195 D57 1.78360 0.00000 0.00000 -0.00026 -0.00026 1.78334 D58 -2.37571 0.00000 0.00000 -0.00024 -0.00024 -2.37595 D59 -0.30110 0.00000 0.00000 -0.00024 -0.00024 -0.30134 D60 -1.78367 0.00000 0.00000 0.00032 0.00032 -1.78335 D61 2.37562 0.00000 0.00000 0.00031 0.00031 2.37594 D62 0.30102 0.00000 0.00000 0.00031 0.00031 0.30133 D63 -0.18681 -0.00001 0.00000 -0.00028 -0.00028 -0.18709 D64 2.47194 0.00000 0.00000 -0.00008 -0.00008 2.47186 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000858 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-6.074595D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3827 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,13) 2.3014 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5577 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0987 -DE/DX = 0.0 ! ! R9 R(3,23) 1.0983 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0987 -DE/DX = 0.0 ! ! R12 R(4,22) 1.0983 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3828 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0889 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0871 -DE/DX = 0.0 ! ! R16 R(13,15) 1.3834 -DE/DX = 0.0 ! ! R17 R(13,16) 1.0814 -DE/DX = 0.0 ! ! R18 R(13,20) 1.3928 -DE/DX = 0.0 ! ! R19 R(14,17) 1.1045 -DE/DX = 0.0 ! ! R20 R(14,18) 1.0936 -DE/DX = 0.0 ! ! R21 R(14,20) 1.4205 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(15,19) 1.0814 -DE/DX = 0.0 ! ! R24 R(15,21) 1.3928 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5417 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1287 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.762 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6723 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.0018 -DE/DX = 0.0 ! ! A6 A(1,2,13) 97.3086 -DE/DX = 0.0 ! ! A7 A(3,2,8) 115.9494 -DE/DX = 0.0 ! ! A8 A(3,2,13) 94.189 -DE/DX = 0.0 ! ! A9 A(8,2,13) 99.4765 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.8262 -DE/DX = 0.0 ! ! A11 A(2,3,9) 108.0577 -DE/DX = 0.0 ! ! A12 A(2,3,23) 110.1656 -DE/DX = 0.0 ! ! A13 A(4,3,9) 109.1842 -DE/DX = 0.0 ! ! A14 A(4,3,23) 110.9624 -DE/DX = 0.0 ! ! A15 A(9,3,23) 105.3227 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.8256 -DE/DX = 0.0 ! ! A17 A(3,4,10) 109.1852 -DE/DX = 0.0 ! ! A18 A(3,4,22) 110.9619 -DE/DX = 0.0 ! ! A19 A(5,4,10) 108.0602 -DE/DX = 0.0 ! ! A20 A(5,4,22) 110.1621 -DE/DX = 0.0 ! ! A21 A(10,4,22) 105.3242 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.6722 -DE/DX = 0.0 ! ! A23 A(4,5,11) 115.9487 -DE/DX = 0.0 ! ! A24 A(6,5,11) 119.0016 -DE/DX = 0.0 ! ! A25 A(1,6,5) 118.542 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.7598 -DE/DX = 0.0 ! ! A27 A(5,6,12) 120.1305 -DE/DX = 0.0 ! ! A28 A(2,13,15) 107.0409 -DE/DX = 0.0 ! ! A29 A(2,13,16) 88.5744 -DE/DX = 0.0 ! ! A30 A(2,13,20) 102.2552 -DE/DX = 0.0 ! ! A31 A(15,13,16) 127.2535 -DE/DX = 0.0 ! ! A32 A(15,13,20) 108.9553 -DE/DX = 0.0 ! ! A33 A(16,13,20) 116.4651 -DE/DX = 0.0 ! ! A34 A(17,14,18) 110.5828 -DE/DX = 0.0 ! ! A35 A(17,14,20) 109.8896 -DE/DX = 0.0 ! ! A36 A(17,14,21) 109.8911 -DE/DX = 0.0 ! ! A37 A(18,14,20) 109.5611 -DE/DX = 0.0 ! ! A38 A(18,14,21) 109.5608 -DE/DX = 0.0 ! ! A39 A(20,14,21) 107.2934 -DE/DX = 0.0 ! ! A40 A(13,15,19) 127.2439 -DE/DX = 0.0 ! ! A41 A(13,15,21) 108.9505 -DE/DX = 0.0 ! ! A42 A(19,15,21) 116.4612 -DE/DX = 0.0 ! ! A43 A(13,20,14) 105.8376 -DE/DX = 0.0 ! ! A44 A(14,21,15) 105.8406 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 33.2748 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -171.1532 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -66.0303 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -161.0312 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -5.4592 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 99.6637 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0067 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 165.7535 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -165.7411 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0057 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -31.5361 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 89.2762 -DE/DX = 0.0 ! ! D13 D(1,2,3,23) -156.1521 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 172.1827 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -67.0051 -DE/DX = 0.0 ! ! D16 D(8,2,3,23) 47.5666 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 69.5184 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) -169.6693 -DE/DX = 0.0 ! ! D19 D(13,2,3,23) -55.0976 -DE/DX = 0.0 ! ! D20 D(1,2,13,15) 57.0996 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) -174.1662 -DE/DX = 0.0 ! ! D22 D(1,2,13,20) -57.3724 -DE/DX = 0.0 ! ! D23 D(3,2,13,15) -64.5738 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 64.1603 -DE/DX = 0.0 ! ! D25 D(3,2,13,20) -179.0458 -DE/DX = 0.0 ! ! D26 D(8,2,13,15) 178.2295 -DE/DX = 0.0 ! ! D27 D(8,2,13,16) -53.0363 -DE/DX = 0.0 ! ! D28 D(8,2,13,20) 63.7576 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0071 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 120.1781 -DE/DX = 0.0 ! ! D31 D(2,3,4,22) -124.1669 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -120.1604 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 0.0105 -DE/DX = 0.0 ! ! D34 D(9,3,4,22) 115.6656 -DE/DX = 0.0 ! ! D35 D(23,3,4,5) 124.1866 -DE/DX = 0.0 ! ! D36 D(23,3,4,10) -115.6424 -DE/DX = 0.0 ! ! D37 D(23,3,4,22) 0.0126 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 31.5274 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -172.1942 -DE/DX = 0.0 ! ! D40 D(10,4,5,6) -89.2873 -DE/DX = 0.0 ! ! D41 D(10,4,5,11) 66.9911 -DE/DX = 0.0 ! ! D42 D(22,4,5,6) 156.1397 -DE/DX = 0.0 ! ! D43 D(22,4,5,11) -47.5819 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -33.2809 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 161.0266 -DE/DX = 0.0 ! ! D46 D(11,5,6,1) 171.1501 -DE/DX = 0.0 ! ! D47 D(11,5,6,12) 5.4577 -DE/DX = 0.0 ! ! D48 D(2,13,15,19) 101.5888 -DE/DX = 0.0 ! ! D49 D(2,13,15,21) -109.8872 -DE/DX = 0.0 ! ! D50 D(16,13,15,19) 0.0275 -DE/DX = 0.0 ! ! D51 D(16,13,15,21) 148.5516 -DE/DX = 0.0 ! ! D52 D(20,13,15,19) -148.5333 -DE/DX = 0.0 ! ! D53 D(20,13,15,21) -0.0093 -DE/DX = 0.0 ! ! D54 D(2,13,20,14) 123.7773 -DE/DX = 0.0 ! ! D55 D(15,13,20,14) 10.7178 -DE/DX = 0.0 ! ! D56 D(16,13,20,14) -141.6515 -DE/DX = 0.0 ! ! D57 D(17,14,20,13) 102.1928 -DE/DX = 0.0 ! ! D58 D(18,14,20,13) -136.118 -DE/DX = 0.0 ! ! D59 D(21,14,20,13) -17.252 -DE/DX = 0.0 ! ! D60 D(17,14,21,15) -102.1969 -DE/DX = 0.0 ! ! D61 D(18,14,21,15) 136.1131 -DE/DX = 0.0 ! ! D62 D(20,14,21,15) 17.247 -DE/DX = 0.0 ! ! D63 D(13,15,21,14) -10.7035 -DE/DX = 0.0 ! ! D64 D(19,15,21,14) 141.6316 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817954 -0.727067 1.521595 2 6 0 1.119421 -1.375530 0.338121 3 6 0 2.116001 -0.782111 -0.635925 4 6 0 2.124885 0.775418 -0.617577 5 6 0 1.135118 1.357042 0.370444 6 6 0 0.826132 0.684257 1.538311 7 1 0 0.360083 -1.273802 2.342065 8 1 0 0.974963 -2.452976 0.274840 9 1 0 3.115386 -1.152042 -0.368384 10 1 0 3.128430 1.127540 -0.341716 11 1 0 1.003106 2.437279 0.332728 12 1 0 0.374585 1.216638 2.371628 13 6 0 -0.719489 -0.675920 -0.855706 14 6 0 -2.561373 0.013769 0.225763 15 6 0 -0.711291 0.707326 -0.839221 16 1 0 -0.407157 -1.322812 -1.664039 17 1 0 -3.460277 0.026623 -0.415939 18 1 0 -2.843360 0.002894 1.282301 19 1 0 -0.391545 1.369412 -1.632207 20 8 0 -1.774081 -1.131522 -0.068187 21 8 0 -1.760701 1.156400 -0.041051 22 1 0 1.940631 1.181249 -1.621401 23 1 0 1.927487 -1.162064 -1.649042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382750 0.000000 3 C 2.518501 1.514624 0.000000 4 C 2.922599 2.559471 1.557662 0.000000 5 C 2.401926 2.732808 2.559470 1.514632 0.000000 6 C 1.411446 2.401915 2.922550 2.518516 1.382760 7 H 1.087077 2.145398 3.491910 4.009153 3.377767 8 H 2.134903 1.088927 2.218840 3.541364 3.814581 9 H 3.005132 2.129078 1.098725 2.181351 3.280675 10 H 3.499971 3.280801 2.181361 1.098723 2.129116 11 H 3.385376 3.814586 3.541369 2.218839 1.088927 12 H 2.167284 3.377760 4.009102 3.491929 2.145428 13 C 2.831591 2.301362 2.845977 3.202117 3.012632 14 C 3.694303 3.935864 4.822216 4.822069 3.935653 15 C 3.157455 3.012628 3.202082 2.845638 2.301010 16 H 3.464689 2.518305 2.777715 3.450926 3.701263 17 H 4.756611 4.848533 5.638912 5.638740 4.848306 18 H 3.741032 4.300600 5.375043 5.374922 4.300406 19 H 3.975497 3.701340 3.451002 2.777539 2.518227 20 O 3.067513 2.932060 3.946790 4.374950 3.853412 21 O 3.555105 3.853510 4.374988 3.946556 2.931783 22 H 3.844541 3.324339 2.203792 1.098322 2.155736 23 H 3.387215 2.155772 1.098320 2.203797 3.324465 6 7 8 9 10 6 C 0.000000 7 H 2.167306 0.000000 8 H 3.385371 2.458037 0.000000 9 H 3.499738 3.866918 2.586035 0.000000 10 H 3.005259 4.542342 4.223465 2.279775 0.000000 11 H 2.134909 4.268845 4.890678 4.223329 2.585980 12 H 1.087079 2.490657 4.268845 4.542059 3.867019 13 C 3.157585 3.427635 2.703189 3.894925 4.280553 14 C 3.694256 3.830337 4.311950 5.825609 5.825494 15 C 2.831406 3.897858 3.751278 4.280466 3.894554 16 H 3.975471 4.079206 2.635674 3.757152 4.500348 17 H 4.756561 4.888030 5.128054 6.680633 6.680464 18 H 3.740985 3.607645 4.650361 6.290094 6.290035 19 H 3.464731 4.831807 4.484955 4.500394 3.756873 20 O 3.555136 3.222454 3.069389 4.898717 5.404886 21 O 3.067410 4.010343 4.539960 5.404838 4.898452 22 H 3.387165 4.922852 4.211393 2.897300 1.746810 23 H 3.844620 4.289309 2.505010 1.746793 2.897180 11 12 13 14 15 11 H 0.000000 12 H 2.458072 0.000000 13 C 3.751229 3.898007 0.000000 14 C 4.311654 3.830337 2.244501 0.000000 15 C 2.702843 3.427547 1.383368 2.244553 0.000000 16 H 4.484886 4.831825 1.081398 3.162032 2.212302 17 H 5.127724 4.888029 2.863369 1.104524 2.863468 18 H 4.650078 3.607628 3.089124 1.093575 3.089142 19 H 2.635595 4.079337 2.212212 3.161957 1.081398 20 O 4.539806 4.010401 1.392812 1.420538 2.259508 21 O 3.069037 3.222436 2.259465 1.420518 1.392840 22 H 2.505031 4.289292 3.333407 5.004304 2.805191 23 H 4.211551 4.922957 2.805744 5.004732 3.333703 16 17 18 19 20 16 H 0.000000 17 H 3.563744 0.000000 18 H 4.046418 1.806977 0.000000 19 H 2.692457 3.563636 4.046371 0.000000 20 O 2.109933 2.074967 2.062540 3.257642 0.000000 21 O 3.257708 2.074969 2.062520 2.109914 2.288122 22 H 3.432819 5.652973 5.718965 2.339779 4.643325 23 H 2.340220 5.653453 5.719342 3.433157 4.025126 21 22 23 21 O 0.000000 22 H 4.024671 0.000000 23 H 4.643666 2.343513 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 -0.813423 0.705831 1.466711 2 6 0 -1.102955 1.366422 0.286971 3 6 0 -2.082888 0.778720 -0.707224 4 6 0 -2.082695 -0.778942 -0.707222 5 6 0 -1.102729 -1.366386 0.287106 6 6 0 -0.813377 -0.705615 1.466802 7 1 0 -0.369815 1.245522 2.299587 8 1 0 -0.964117 2.445362 0.238243 9 1 0 -3.087948 1.139644 -0.448794 10 1 0 -3.087704 -1.140131 -0.448978 11 1 0 -0.963763 -2.445316 0.238525 12 1 0 -0.369806 -1.245135 2.299811 13 6 0 0.755866 0.691652 -0.890202 14 6 0 2.587258 0.000017 0.207717 15 6 0 0.755727 -0.691717 -0.890014 16 1 0 0.450475 1.346190 -1.695024 17 1 0 3.494701 -0.000039 -0.421983 18 1 0 2.855060 0.000088 1.267995 19 1 0 0.450553 -1.346267 -1.694908 20 8 0 1.797116 1.144083 -0.083339 21 8 0 1.797067 -1.144039 -0.083158 22 1 0 -1.882644 -1.171839 -1.713165 23 1 0 -1.883157 1.171674 -1.713207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533767 0.9991143 0.9274883 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16816 -19.16814 -10.28603 -10.23737 -10.23676 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18499 -10.18497 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10212 -1.00642 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64147 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52882 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40848 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37954 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27466 -0.19647 Alpha occ. eigenvalues -- -0.19050 Alpha virt. eigenvalues -- -0.00463 0.01544 0.08100 0.10931 0.11269 Alpha virt. eigenvalues -- 0.11963 0.13059 0.13383 0.14565 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24291 0.24319 0.24790 Alpha virt. eigenvalues -- 0.30576 0.31744 0.32869 0.37587 0.43553 Alpha virt. eigenvalues -- 0.47077 0.48270 0.48731 0.50574 0.53040 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57364 0.58251 Alpha virt. eigenvalues -- 0.58293 0.60596 0.62646 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69175 0.72547 0.73814 0.74715 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81306 0.82473 0.83567 Alpha virt. eigenvalues -- 0.84780 0.84912 0.85909 0.86661 0.88228 Alpha virt. eigenvalues -- 0.88806 0.89109 0.89725 0.90402 0.91951 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05349 1.07608 1.12047 1.12966 1.14029 Alpha virt. eigenvalues -- 1.14809 1.19964 1.20297 1.25151 1.29007 Alpha virt. eigenvalues -- 1.31434 1.32934 1.39989 1.41493 1.44137 Alpha virt. eigenvalues -- 1.46295 1.48675 1.53316 1.56382 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64401 1.67987 1.73242 1.74682 Alpha virt. eigenvalues -- 1.75980 1.79214 1.85800 1.87092 1.89380 Alpha virt. eigenvalues -- 1.89863 1.94419 1.96127 1.96314 1.98886 Alpha virt. eigenvalues -- 2.01312 2.01544 2.02324 2.05924 2.07782 Alpha virt. eigenvalues -- 2.09880 2.11358 2.18129 2.18379 2.23783 Alpha virt. eigenvalues -- 2.26187 2.27818 2.27960 2.31630 2.31864 Alpha virt. eigenvalues -- 2.37241 2.41463 2.44862 2.45990 2.46407 Alpha virt. eigenvalues -- 2.48236 2.51086 2.55044 2.59081 2.63369 Alpha virt. eigenvalues -- 2.64876 2.67412 2.69191 2.70149 2.75474 Alpha virt. eigenvalues -- 2.76762 2.80349 2.88873 2.89672 2.94341 Alpha virt. eigenvalues -- 3.13279 3.13761 4.01192 4.12434 4.12774 Alpha virt. eigenvalues -- 4.22313 4.28834 4.36077 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50898 4.60325 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16814 -10.28603 -10.23737 -10.23676 1 1 C 1S 0.00003 -0.00001 -0.00001 -0.00016 0.00014 2 2S 0.00007 -0.00004 -0.00003 -0.00021 0.00032 3 2PX 0.00007 0.00000 -0.00004 -0.00009 0.00005 4 2PY 0.00001 0.00000 0.00001 0.00005 0.00003 5 2PZ -0.00003 -0.00001 -0.00004 0.00014 -0.00014 6 3S -0.00083 0.00050 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-0.014266 0.002093 -0.027134 -0.000244 0.000173 -0.000027 2 C 0.108600 0.001061 -0.005091 -0.025362 -0.000104 0.000223 3 C -0.016311 0.000003 -0.008674 -0.002064 0.000003 -0.000003 4 C -0.008672 0.000003 -0.016336 0.000177 0.000003 -0.000003 5 C -0.005105 0.001062 0.108640 0.001566 -0.000104 0.000223 6 C -0.027138 0.002095 -0.014282 0.001155 0.000173 -0.000027 7 H 0.000045 0.000109 0.000247 -0.000105 0.000002 0.000088 8 H -0.008918 -0.000074 0.000944 0.000007 0.000000 0.000003 9 H 0.002105 0.000000 0.000388 -0.000275 0.000000 0.000000 10 H 0.000388 0.000000 0.002107 0.000014 0.000000 0.000000 11 H 0.000945 -0.000074 -0.008925 -0.000045 0.000000 0.000003 12 H 0.000247 0.000109 0.000045 0.000012 0.000002 0.000088 13 C 4.925748 -0.062508 0.511457 0.363432 0.005054 0.005085 14 C -0.062508 4.653393 -0.062520 0.005513 0.344927 0.370047 15 C 0.511457 -0.062520 4.925820 -0.045552 0.005056 0.005085 16 H 0.363432 0.005513 -0.045552 0.566901 0.000720 -0.000316 17 H 0.005054 0.344927 0.005056 0.000720 0.685930 -0.067655 18 H 0.005085 0.370047 0.005085 -0.000316 -0.067655 0.603109 19 H -0.045549 0.005512 0.363410 -0.000241 0.000721 -0.000316 20 O 0.232658 0.265658 -0.040897 -0.034864 -0.050462 -0.034088 21 O -0.040897 0.265678 0.232640 0.002096 -0.050465 -0.034092 22 H 0.000464 -0.000011 -0.005290 -0.000511 0.000001 -0.000001 23 H -0.005285 -0.000011 0.000463 0.007906 0.000001 -0.000001 19 20 21 22 23 1 C 0.001155 0.001622 0.002495 0.000900 0.003488 2 C 0.001566 -0.020441 -0.000063 0.001628 -0.037701 3 C 0.000177 0.000367 0.000172 -0.028744 0.356915 4 C -0.002068 0.000172 0.000367 0.356907 -0.028744 5 C -0.025378 -0.000063 -0.020454 -0.037714 0.001630 6 C -0.000241 0.002496 0.001622 0.003488 0.000899 7 H 0.000012 0.000456 -0.000013 0.000016 -0.000185 8 H -0.000045 0.000694 -0.000014 -0.000165 -0.001213 9 H 0.000014 -0.000024 -0.000001 0.004712 -0.043452 10 H -0.000275 -0.000001 -0.000024 -0.043450 0.004710 11 H 0.000007 -0.000014 0.000695 -0.001210 -0.000165 12 H -0.000105 -0.000013 0.000456 -0.000185 0.000016 13 C -0.045549 0.232658 -0.040897 0.000464 -0.005285 14 C 0.005512 0.265658 0.265678 -0.000011 -0.000011 15 C 0.363410 -0.040897 0.232640 -0.005290 0.000463 16 H -0.000241 -0.034864 0.002096 -0.000511 0.007906 17 H 0.000721 -0.050462 -0.050465 0.000001 0.000001 18 H -0.000316 -0.034088 -0.034092 -0.000001 -0.000001 19 H 0.566943 0.002095 -0.034865 0.007914 -0.000510 20 O 0.002095 8.198836 -0.046006 -0.000004 0.000142 21 O -0.034865 -0.046006 8.198883 0.000142 -0.000004 22 H 0.007914 -0.000004 0.000142 0.625262 -0.011488 23 H -0.000510 0.000142 -0.000004 -0.011488 0.625241 Mulliken charges: 1 1 C -0.101612 2 C -0.147894 3 C -0.278314 4 C -0.278290 5 C -0.147883 6 C -0.101606 7 H 0.123296 8 H 0.124718 9 H 0.149030 10 H 0.149022 11 H 0.124727 12 H 0.123292 13 C 0.078420 14 C 0.207931 15 C 0.078398 16 H 0.160079 17 H 0.126027 18 H 0.152572 19 H 0.160067 20 O -0.478319 21 O -0.478347 22 H 0.127340 23 H 0.127347 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021684 2 C -0.023176 3 C -0.001937 4 C -0.001928 5 C -0.023157 6 C 0.021686 13 C 0.238500 14 C 0.486530 15 C 0.238465 20 O -0.478319 21 O -0.478347 Electronic spatial extent (au): = 1485.1057 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1273 Y= 0.0001 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5584 YY= -66.3031 ZZ= -62.1442 XY= 0.0002 XZ= 2.8265 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4435 YY= -2.3012 ZZ= 1.8577 XY= 0.0002 XZ= 2.8265 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7632 YYY= 0.0002 ZZZ= -0.9100 XYY= -4.0772 XXY= 0.0002 XXZ= 0.4511 XZZ= 11.0230 YZZ= 0.0015 YYZ= -2.8084 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8231 YYYY= -453.5224 ZZZZ= -374.8380 XXXY= 0.0025 XXXZ= 18.8519 YYYX= -0.0003 YYYZ= -0.0012 ZZZX= 10.4032 ZZZY= -0.0028 XXYY= -281.2066 XXZZ= -255.2180 YYZZ= -134.5036 XXYZ= 0.0005 YYXZ= 1.1904 ZZXY= -0.0002 N-N= 6.491520374011D+02 E-N=-2.463411930947D+03 KE= 4.958694852146D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168161 29.026278 2 O -19.168145 29.026339 3 O -10.286026 15.888300 4 O -10.237372 15.880863 5 O -10.236765 15.892188 6 O -10.185783 15.881681 7 O -10.185612 15.887782 8 O -10.184991 15.891111 9 O -10.184975 15.885285 10 O -10.169175 15.876564 11 O -10.168686 15.886139 12 O -1.102123 2.290484 13 O -1.006420 2.783786 14 O -0.830578 1.393790 15 O -0.761107 1.732948 16 O -0.735992 1.473508 17 O -0.729955 1.511921 18 O -0.641467 1.871458 19 O -0.607859 1.697551 20 O -0.606738 1.504387 21 O -0.585292 1.405896 22 O -0.528819 1.344206 23 O -0.500671 1.235564 24 O -0.494690 0.988572 25 O -0.470839 1.372442 26 O -0.453096 1.129833 27 O -0.451444 1.558000 28 O -0.439881 1.455866 29 O -0.408476 1.373786 30 O -0.397518 1.222887 31 O -0.388482 1.335427 32 O -0.379536 1.737785 33 O -0.362678 1.577135 34 O -0.351214 2.030850 35 O -0.345833 1.372192 36 O -0.328521 2.080568 37 O -0.322522 1.473922 38 O -0.317247 1.376098 39 O -0.274656 1.485512 40 O -0.196473 1.364419 41 O -0.190504 1.731420 42 V -0.004626 1.485826 43 V 0.015445 1.609496 44 V 0.080999 0.915232 45 V 0.109309 1.687639 46 V 0.112686 1.183613 47 V 0.119632 0.934041 48 V 0.130587 1.027856 49 V 0.133831 1.168755 50 V 0.145648 1.769590 51 V 0.154510 1.476144 52 V 0.169651 1.340508 53 V 0.171658 1.165520 54 V 0.175186 1.481222 55 V 0.180023 1.674376 56 V 0.197235 1.279974 57 V 0.202999 1.210175 58 V 0.212499 2.247253 59 V 0.242908 1.377309 60 V 0.243190 1.426400 61 V 0.247897 1.298370 62 V 0.305761 1.659867 63 V 0.317445 1.461567 64 V 0.328689 1.784179 65 V 0.375866 2.420692 66 V 0.435535 1.974920 67 V 0.470772 1.836080 68 V 0.482703 1.849457 69 V 0.487310 1.723766 70 V 0.505736 1.943425 71 V 0.530398 2.089598 72 V 0.534090 2.108390 73 V 0.546824 2.682760 74 V 0.570171 2.010510 75 V 0.573643 2.104926 76 V 0.582509 1.892887 77 V 0.582927 2.333419 78 V 0.605964 2.037546 79 V 0.626463 1.941569 80 V 0.646682 2.544756 81 V 0.651716 2.585784 82 V 0.680290 2.396509 83 V 0.691754 2.207534 84 V 0.725469 2.420023 85 V 0.738139 2.502956 86 V 0.747152 2.102136 87 V 0.763052 2.595256 88 V 0.804863 2.690022 89 V 0.813059 2.493695 90 V 0.824727 2.636042 91 V 0.835672 2.550273 92 V 0.847804 2.543684 93 V 0.849123 2.717515 94 V 0.859088 2.467515 95 V 0.866611 2.758893 96 V 0.882278 2.477064 97 V 0.888060 2.763378 98 V 0.891089 2.716597 99 V 0.897254 2.421200 100 V 0.904017 2.640616 101 V 0.919511 2.645709 102 V 0.950543 2.581682 103 V 0.962277 2.723167 104 V 0.973374 2.502750 105 V 0.985596 2.700961 106 V 1.011357 2.627620 107 V 1.053485 2.444104 108 V 1.076085 2.863519 109 V 1.120475 2.670352 110 V 1.129660 2.448978 111 V 1.140293 2.491326 112 V 1.148091 2.912105 113 V 1.199640 2.731805 114 V 1.202975 2.409832 115 V 1.251513 2.442960 116 V 1.290073 2.615040 117 V 1.314341 3.087989 118 V 1.329343 2.513875 119 V 1.399894 2.550839 120 V 1.414934 2.593651 121 V 1.441368 2.613692 122 V 1.462953 2.614827 123 V 1.486754 2.665621 124 V 1.533164 2.751303 125 V 1.563819 2.815691 126 V 1.584148 2.784626 127 V 1.628999 2.826467 128 V 1.644013 2.794573 129 V 1.679871 2.875167 130 V 1.732417 2.883804 131 V 1.746818 2.873332 132 V 1.759800 3.108704 133 V 1.792144 3.008176 134 V 1.858005 3.081145 135 V 1.870922 3.167542 136 V 1.893804 3.375319 137 V 1.898635 3.266164 138 V 1.944187 3.272844 139 V 1.961272 3.454131 140 V 1.963136 3.439719 141 V 1.988863 3.731013 142 V 2.013118 3.677701 143 V 2.015439 3.676404 144 V 2.023239 3.500468 145 V 2.059245 3.569067 146 V 2.077823 3.498426 147 V 2.098804 3.469904 148 V 2.113580 3.535546 149 V 2.181287 3.674211 150 V 2.183787 3.631676 151 V 2.237830 3.551511 152 V 2.261867 3.625864 153 V 2.278175 3.580768 154 V 2.279600 3.533867 155 V 2.316303 3.724480 156 V 2.318635 3.591500 157 V 2.372408 3.754188 158 V 2.414625 3.847280 159 V 2.448619 3.809347 160 V 2.459903 3.794975 161 V 2.464068 3.874487 162 V 2.482357 3.840242 163 V 2.510864 4.035228 164 V 2.550440 3.953254 165 V 2.590808 4.382928 166 V 2.633690 4.414947 167 V 2.648756 4.252914 168 V 2.674125 4.230571 169 V 2.691913 4.389522 170 V 2.701487 4.314832 171 V 2.754744 4.306813 172 V 2.767625 4.287720 173 V 2.803488 4.638567 174 V 2.888730 4.501996 175 V 2.896722 4.660043 176 V 2.943414 4.756928 177 V 3.132794 4.935930 178 V 3.137611 4.878131 179 V 4.011925 10.924011 180 V 4.124338 10.774058 181 V 4.127735 10.127419 182 V 4.223132 10.317898 183 V 4.288340 10.231850 184 V 4.360765 10.435634 185 V 4.379902 10.329931 186 V 4.448617 10.394496 187 V 4.508983 10.502609 188 V 4.603247 10.567446 189 V 4.870951 11.529665 Total kinetic energy from orbitals= 4.958694852146D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RB3LYP|6-31G(d)|C9H12O2|AF2115|11-D ec-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full||Title Card Required||0,1|C,0.81 79539059,-0.727066694,1.521594824|C,1.1194207759,-1.3755297935,0.33812 09975|C,2.1160012409,-0.7821105594,-0.6359250687|C,2.1248850384,0.7754 181988,-0.6175767332|C,1.135118326,1.3570421118,0.3704441882|C,0.82613 17651,0.6842567317,1.5383109315|H,0.3600828361,-1.273802213,2.34206506 33|H,0.9749626583,-2.4529756799,0.2748400252|H,3.1153857184,-1.1520420 293,-0.3683844081|H,3.1284303097,1.1275398687,-0.3417163778|H,1.003106 0671,2.4372790148,0.3327275208|H,0.3745852307,1.2166375857,2.371627917 5|C,-0.7194891952,-0.6759199514,-0.8557062976|C,-2.5613734961,0.013769 088,0.2257629627|C,-0.7112910106,0.707325897,-0.8392213363|H,-0.407156 853,-1.3228117806,-1.6640386471|H,-3.4602772878,0.0266233678,-0.415938 5065|H,-2.8433599774,0.002893923,1.2823005606|H,-0.3915454806,1.369411 7268,-1.6322068164|O,-1.7740809555,-1.1315217515,-0.068186597|O,-1.760 7007024,1.156399961,-0.041051353|H,1.9406305492,1.1812490201,-1.621400 5686|H,1.9274871369,-1.1620640027,-1.6490417913||Version=EM64W-G09RevD .01|State=1-A|HF=-500.4905865|RMSD=9.583e-009|RMSF=8.225e-006|Dipole=0 .0558076,0.0046511,-0.425709|Quadrupole=0.3861674,-1.7106974,1.3245301 ,0.0128256,-2.1147472,-0.023451|PG=C01 [X(C9H12O2)]||@ IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 42 minutes 20.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 16:02:52 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoTSDFT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8179539059,-0.727066694,1.521594824 C,0,1.1194207759,-1.3755297935,0.3381209975 C,0,2.1160012409,-0.7821105594,-0.6359250687 C,0,2.1248850384,0.7754181988,-0.6175767332 C,0,1.135118326,1.3570421118,0.3704441882 C,0,0.8261317651,0.6842567317,1.5383109315 H,0,0.3600828361,-1.273802213,2.3420650633 H,0,0.9749626583,-2.4529756799,0.2748400252 H,0,3.1153857184,-1.1520420293,-0.3683844081 H,0,3.1284303097,1.1275398687,-0.3417163778 H,0,1.0031060671,2.4372790148,0.3327275208 H,0,0.3745852307,1.2166375857,2.3716279175 C,0,-0.7194891952,-0.6759199514,-0.8557062976 C,0,-2.5613734961,0.013769088,0.2257629627 C,0,-0.7112910106,0.707325897,-0.8392213363 H,0,-0.407156853,-1.3228117806,-1.6640386471 H,0,-3.4602772878,0.0266233678,-0.4159385065 H,0,-2.8433599774,0.002893923,1.2823005606 H,0,-0.3915454806,1.3694117268,-1.6322068164 O,0,-1.7740809555,-1.1315217515,-0.068186597 O,0,-1.7607007024,1.156399961,-0.041051353 H,0,1.9406305492,1.1812490201,-1.6214005686 H,0,1.9274871369,-1.1620640027,-1.6490417913 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3827 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5146 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.3014 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5577 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0987 calculate D2E/DX2 analytically ! ! R9 R(3,23) 1.0983 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0987 calculate D2E/DX2 analytically ! ! R12 R(4,22) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3828 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0889 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0871 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.3834 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(13,20) 1.3928 calculate D2E/DX2 analytically ! ! R19 R(14,17) 1.1045 calculate D2E/DX2 analytically ! ! R20 R(14,18) 1.0936 calculate D2E/DX2 analytically ! ! R21 R(14,20) 1.4205 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(15,19) 1.0814 calculate D2E/DX2 analytically ! ! R24 R(15,21) 1.3928 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5417 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1287 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.762 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6723 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.0018 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 97.3086 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 115.9494 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 94.189 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 99.4765 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.8262 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 108.0577 calculate D2E/DX2 analytically ! ! A12 A(2,3,23) 110.1656 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 109.1842 calculate D2E/DX2 analytically ! ! A14 A(4,3,23) 110.9624 calculate D2E/DX2 analytically ! ! A15 A(9,3,23) 105.3227 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.8256 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 109.1852 calculate D2E/DX2 analytically ! ! A18 A(3,4,22) 110.9619 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 108.0602 calculate D2E/DX2 analytically ! ! A20 A(5,4,22) 110.1621 calculate D2E/DX2 analytically ! ! A21 A(10,4,22) 105.3242 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.6722 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 115.9487 calculate D2E/DX2 analytically ! ! A24 A(6,5,11) 119.0016 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 118.542 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.7598 calculate D2E/DX2 analytically ! ! A27 A(5,6,12) 120.1305 calculate D2E/DX2 analytically ! ! A28 A(2,13,15) 107.0409 calculate D2E/DX2 analytically ! ! A29 A(2,13,16) 88.5744 calculate D2E/DX2 analytically ! ! A30 A(2,13,20) 102.2552 calculate D2E/DX2 analytically ! ! A31 A(15,13,16) 127.2535 calculate D2E/DX2 analytically ! ! A32 A(15,13,20) 108.9553 calculate D2E/DX2 analytically ! ! A33 A(16,13,20) 116.4651 calculate D2E/DX2 analytically ! ! A34 A(17,14,18) 110.5828 calculate D2E/DX2 analytically ! ! A35 A(17,14,20) 109.8896 calculate D2E/DX2 analytically ! ! A36 A(17,14,21) 109.8911 calculate D2E/DX2 analytically ! ! A37 A(18,14,20) 109.5611 calculate D2E/DX2 analytically ! ! A38 A(18,14,21) 109.5608 calculate D2E/DX2 analytically ! ! A39 A(20,14,21) 107.2934 calculate D2E/DX2 analytically ! ! A40 A(13,15,19) 127.2439 calculate D2E/DX2 analytically ! ! A41 A(13,15,21) 108.9505 calculate D2E/DX2 analytically ! ! A42 A(19,15,21) 116.4612 calculate D2E/DX2 analytically ! ! A43 A(13,20,14) 105.8376 calculate D2E/DX2 analytically ! ! A44 A(14,21,15) 105.8406 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 33.2748 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -171.1532 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -66.0303 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -161.0312 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -5.4592 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 99.6637 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0067 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 165.7535 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -165.7411 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0057 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -31.5361 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 89.2762 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,23) -156.1521 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 172.1827 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -67.0051 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,23) 47.5666 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,4) 69.5184 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,9) -169.6693 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,23) -55.0976 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,15) 57.0996 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,16) -174.1662 calculate D2E/DX2 analytically ! ! D22 D(1,2,13,20) -57.3724 calculate D2E/DX2 analytically ! ! D23 D(3,2,13,15) -64.5738 calculate D2E/DX2 analytically ! ! D24 D(3,2,13,16) 64.1603 calculate D2E/DX2 analytically ! ! D25 D(3,2,13,20) -179.0458 calculate D2E/DX2 analytically ! ! D26 D(8,2,13,15) 178.2295 calculate D2E/DX2 analytically ! ! D27 D(8,2,13,16) -53.0363 calculate D2E/DX2 analytically ! ! D28 D(8,2,13,20) 63.7576 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 0.0071 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 120.1781 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,22) -124.1669 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -120.1604 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 0.0105 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,22) 115.6656 calculate D2E/DX2 analytically ! ! D35 D(23,3,4,5) 124.1866 calculate D2E/DX2 analytically ! ! D36 D(23,3,4,10) -115.6424 calculate D2E/DX2 analytically ! ! D37 D(23,3,4,22) 0.0126 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 31.5274 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -172.1942 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,6) -89.2873 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,11) 66.9911 calculate D2E/DX2 analytically ! ! D42 D(22,4,5,6) 156.1397 calculate D2E/DX2 analytically ! ! D43 D(22,4,5,11) -47.5819 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -33.2809 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 161.0266 calculate D2E/DX2 analytically ! ! D46 D(11,5,6,1) 171.1501 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,12) 5.4577 calculate D2E/DX2 analytically ! ! D48 D(2,13,15,19) 101.5888 calculate D2E/DX2 analytically ! ! D49 D(2,13,15,21) -109.8872 calculate D2E/DX2 analytically ! ! D50 D(16,13,15,19) 0.0275 calculate D2E/DX2 analytically ! ! D51 D(16,13,15,21) 148.5516 calculate D2E/DX2 analytically ! ! D52 D(20,13,15,19) -148.5333 calculate D2E/DX2 analytically ! ! D53 D(20,13,15,21) -0.0093 calculate D2E/DX2 analytically ! ! D54 D(2,13,20,14) 123.7773 calculate D2E/DX2 analytically ! ! D55 D(15,13,20,14) 10.7178 calculate D2E/DX2 analytically ! ! D56 D(16,13,20,14) -141.6515 calculate D2E/DX2 analytically ! ! D57 D(17,14,20,13) 102.1928 calculate D2E/DX2 analytically ! ! D58 D(18,14,20,13) -136.118 calculate D2E/DX2 analytically ! ! D59 D(21,14,20,13) -17.252 calculate D2E/DX2 analytically ! ! D60 D(17,14,21,15) -102.1969 calculate D2E/DX2 analytically ! ! D61 D(18,14,21,15) 136.1131 calculate D2E/DX2 analytically ! ! D62 D(20,14,21,15) 17.247 calculate D2E/DX2 analytically ! ! D63 D(13,15,21,14) -10.7035 calculate D2E/DX2 analytically ! ! D64 D(19,15,21,14) 141.6316 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817954 -0.727067 1.521595 2 6 0 1.119421 -1.375530 0.338121 3 6 0 2.116001 -0.782111 -0.635925 4 6 0 2.124885 0.775418 -0.617577 5 6 0 1.135118 1.357042 0.370444 6 6 0 0.826132 0.684257 1.538311 7 1 0 0.360083 -1.273802 2.342065 8 1 0 0.974963 -2.452976 0.274840 9 1 0 3.115386 -1.152042 -0.368384 10 1 0 3.128430 1.127540 -0.341716 11 1 0 1.003106 2.437279 0.332728 12 1 0 0.374585 1.216638 2.371628 13 6 0 -0.719489 -0.675920 -0.855706 14 6 0 -2.561373 0.013769 0.225763 15 6 0 -0.711291 0.707326 -0.839221 16 1 0 -0.407157 -1.322812 -1.664039 17 1 0 -3.460277 0.026623 -0.415939 18 1 0 -2.843360 0.002894 1.282301 19 1 0 -0.391545 1.369412 -1.632207 20 8 0 -1.774081 -1.131522 -0.068187 21 8 0 -1.760701 1.156400 -0.041051 22 1 0 1.940631 1.181249 -1.621401 23 1 0 1.927487 -1.162064 -1.649042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382750 0.000000 3 C 2.518501 1.514624 0.000000 4 C 2.922599 2.559471 1.557662 0.000000 5 C 2.401926 2.732808 2.559470 1.514632 0.000000 6 C 1.411446 2.401915 2.922550 2.518516 1.382760 7 H 1.087077 2.145398 3.491910 4.009153 3.377767 8 H 2.134903 1.088927 2.218840 3.541364 3.814581 9 H 3.005132 2.129078 1.098725 2.181351 3.280675 10 H 3.499971 3.280801 2.181361 1.098723 2.129116 11 H 3.385376 3.814586 3.541369 2.218839 1.088927 12 H 2.167284 3.377760 4.009102 3.491929 2.145428 13 C 2.831591 2.301362 2.845977 3.202117 3.012632 14 C 3.694303 3.935864 4.822216 4.822069 3.935653 15 C 3.157455 3.012628 3.202082 2.845638 2.301010 16 H 3.464689 2.518305 2.777715 3.450926 3.701263 17 H 4.756611 4.848533 5.638912 5.638740 4.848306 18 H 3.741032 4.300600 5.375043 5.374922 4.300406 19 H 3.975497 3.701340 3.451002 2.777539 2.518227 20 O 3.067513 2.932060 3.946790 4.374950 3.853412 21 O 3.555105 3.853510 4.374988 3.946556 2.931783 22 H 3.844541 3.324339 2.203792 1.098322 2.155736 23 H 3.387215 2.155772 1.098320 2.203797 3.324465 6 7 8 9 10 6 C 0.000000 7 H 2.167306 0.000000 8 H 3.385371 2.458037 0.000000 9 H 3.499738 3.866918 2.586035 0.000000 10 H 3.005259 4.542342 4.223465 2.279775 0.000000 11 H 2.134909 4.268845 4.890678 4.223329 2.585980 12 H 1.087079 2.490657 4.268845 4.542059 3.867019 13 C 3.157585 3.427635 2.703189 3.894925 4.280553 14 C 3.694256 3.830337 4.311950 5.825609 5.825494 15 C 2.831406 3.897858 3.751278 4.280466 3.894554 16 H 3.975471 4.079206 2.635674 3.757152 4.500348 17 H 4.756561 4.888030 5.128054 6.680633 6.680464 18 H 3.740985 3.607645 4.650361 6.290094 6.290035 19 H 3.464731 4.831807 4.484955 4.500394 3.756873 20 O 3.555136 3.222454 3.069389 4.898717 5.404886 21 O 3.067410 4.010343 4.539960 5.404838 4.898452 22 H 3.387165 4.922852 4.211393 2.897300 1.746810 23 H 3.844620 4.289309 2.505010 1.746793 2.897180 11 12 13 14 15 11 H 0.000000 12 H 2.458072 0.000000 13 C 3.751229 3.898007 0.000000 14 C 4.311654 3.830337 2.244501 0.000000 15 C 2.702843 3.427547 1.383368 2.244553 0.000000 16 H 4.484886 4.831825 1.081398 3.162032 2.212302 17 H 5.127724 4.888029 2.863369 1.104524 2.863468 18 H 4.650078 3.607628 3.089124 1.093575 3.089142 19 H 2.635595 4.079337 2.212212 3.161957 1.081398 20 O 4.539806 4.010401 1.392812 1.420538 2.259508 21 O 3.069037 3.222436 2.259465 1.420518 1.392840 22 H 2.505031 4.289292 3.333407 5.004304 2.805191 23 H 4.211551 4.922957 2.805744 5.004732 3.333703 16 17 18 19 20 16 H 0.000000 17 H 3.563744 0.000000 18 H 4.046418 1.806977 0.000000 19 H 2.692457 3.563636 4.046371 0.000000 20 O 2.109933 2.074967 2.062540 3.257642 0.000000 21 O 3.257708 2.074969 2.062520 2.109914 2.288122 22 H 3.432819 5.652973 5.718965 2.339779 4.643325 23 H 2.340220 5.653453 5.719342 3.433157 4.025126 21 22 23 21 O 0.000000 22 H 4.024671 0.000000 23 H 4.643666 2.343513 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 -0.813423 0.705831 1.466711 2 6 0 -1.102955 1.366422 0.286971 3 6 0 -2.082888 0.778720 -0.707224 4 6 0 -2.082695 -0.778942 -0.707222 5 6 0 -1.102729 -1.366386 0.287106 6 6 0 -0.813377 -0.705615 1.466802 7 1 0 -0.369815 1.245522 2.299587 8 1 0 -0.964117 2.445362 0.238243 9 1 0 -3.087948 1.139644 -0.448794 10 1 0 -3.087704 -1.140131 -0.448978 11 1 0 -0.963763 -2.445316 0.238525 12 1 0 -0.369806 -1.245135 2.299811 13 6 0 0.755866 0.691652 -0.890202 14 6 0 2.587258 0.000017 0.207717 15 6 0 0.755727 -0.691717 -0.890014 16 1 0 0.450475 1.346190 -1.695024 17 1 0 3.494701 -0.000039 -0.421983 18 1 0 2.855060 0.000088 1.267995 19 1 0 0.450553 -1.346267 -1.694908 20 8 0 1.797116 1.144083 -0.083339 21 8 0 1.797067 -1.144039 -0.083158 22 1 0 -1.882644 -1.171839 -1.713165 23 1 0 -1.883157 1.171674 -1.713207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533767 0.9991143 0.9274883 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1520374011 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoTSDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586530 A.U. after 1 cycles NFock= 1 Conv=0.48D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.73D-13 9.73D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.41D-16 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 101.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16816 -19.16814 -10.28603 -10.23737 -10.23676 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18499 -10.18497 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10212 -1.00642 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64147 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52882 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40848 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37954 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27466 -0.19647 Alpha occ. eigenvalues -- -0.19050 Alpha virt. eigenvalues -- -0.00463 0.01544 0.08100 0.10931 0.11269 Alpha virt. eigenvalues -- 0.11963 0.13059 0.13383 0.14565 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24291 0.24319 0.24790 Alpha virt. eigenvalues -- 0.30576 0.31744 0.32869 0.37587 0.43553 Alpha virt. eigenvalues -- 0.47077 0.48270 0.48731 0.50574 0.53040 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57364 0.58251 Alpha virt. eigenvalues -- 0.58293 0.60596 0.62646 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69175 0.72547 0.73814 0.74715 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81306 0.82473 0.83567 Alpha virt. eigenvalues -- 0.84780 0.84912 0.85909 0.86661 0.88228 Alpha virt. eigenvalues -- 0.88806 0.89109 0.89725 0.90402 0.91951 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05349 1.07608 1.12047 1.12966 1.14029 Alpha virt. eigenvalues -- 1.14809 1.19964 1.20297 1.25151 1.29007 Alpha virt. eigenvalues -- 1.31434 1.32934 1.39989 1.41493 1.44137 Alpha virt. eigenvalues -- 1.46295 1.48675 1.53316 1.56382 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64401 1.67987 1.73242 1.74682 Alpha virt. eigenvalues -- 1.75980 1.79214 1.85800 1.87092 1.89380 Alpha virt. eigenvalues -- 1.89863 1.94419 1.96127 1.96314 1.98886 Alpha virt. eigenvalues -- 2.01312 2.01544 2.02324 2.05924 2.07782 Alpha virt. eigenvalues -- 2.09880 2.11358 2.18129 2.18379 2.23783 Alpha virt. eigenvalues -- 2.26187 2.27818 2.27960 2.31630 2.31864 Alpha virt. eigenvalues -- 2.37241 2.41463 2.44862 2.45990 2.46407 Alpha virt. eigenvalues -- 2.48236 2.51086 2.55044 2.59081 2.63369 Alpha virt. eigenvalues -- 2.64876 2.67412 2.69191 2.70149 2.75474 Alpha virt. eigenvalues -- 2.76762 2.80349 2.88873 2.89672 2.94341 Alpha virt. eigenvalues -- 3.13279 3.13761 4.01192 4.12434 4.12774 Alpha virt. eigenvalues -- 4.22313 4.28834 4.36077 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50898 4.60325 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16814 -10.28603 -10.23737 -10.23676 1 1 C 1S 0.00003 -0.00001 -0.00001 -0.00016 0.00014 2 2S 0.00007 -0.00004 -0.00003 -0.00021 0.00032 3 2PX 0.00007 0.00000 -0.00004 -0.00009 0.00005 4 2PY 0.00001 0.00000 0.00001 0.00005 0.00003 5 2PZ -0.00003 -0.00001 -0.00004 0.00014 -0.00014 6 3S -0.00083 0.00050 0.00056 0.00021 -0.00042 7 3PX -0.00009 0.00004 0.00004 0.00015 -0.00041 8 3PY 0.00025 -0.00015 0.00012 -0.00018 0.00110 9 3PZ 0.00031 -0.00012 -0.00013 -0.00010 -0.00054 10 4XX 0.00009 -0.00001 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00000 -0.00001 -0.00013 0.00013 12 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 13 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 14 4XZ -0.00002 0.00000 0.00002 -0.00003 0.00002 15 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 16 2 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00025 17 2S -0.00014 -0.00001 0.00008 -0.00040 0.00093 18 2PX 0.00005 0.00002 0.00004 -0.00007 0.00005 19 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 20 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 21 3S 0.00103 -0.00008 -0.00054 0.00145 -0.00417 22 3PX -0.00012 -0.00009 -0.00018 0.00078 -0.00116 23 3PY -0.00042 0.00006 0.00038 -0.00028 0.00133 24 3PZ -0.00029 -0.00014 -0.00029 -0.00005 -0.00027 25 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 26 4YY -0.00001 -0.00001 0.00003 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0.00000 171 21 O 1S -0.00001 0.00000 0.00003 0.00000 0.00000 172 2S 0.00034 0.00000 -0.00069 0.00000 0.00000 173 2PX 0.00000 0.00018 0.00000 0.00000 0.00000 174 2PY -0.00120 0.00000 -0.00639 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 176 3S 0.00560 0.00000 -0.00581 0.00000 0.00000 177 3PX 0.00000 0.00196 0.00000 0.00000 0.00000 178 3PY -0.00581 0.00000 -0.02512 0.00000 -0.00010 179 3PZ 0.00000 0.00000 0.00000 -0.00046 0.00000 180 4XX 0.00000 0.00000 -0.00010 0.00000 0.00000 181 4YY -0.00029 0.00000 0.00006 0.00000 0.00000 182 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 183 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00005 0.00014 0.00000 -0.00006 0.00000 166 167 168 169 170 166 4YY 0.00293 167 4ZZ -0.00010 0.00115 168 4XY 0.00000 0.00000 0.00154 169 4XZ 0.00000 0.00000 0.00000 0.00055 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00029 0.00001 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 178 3PY 0.00006 -0.00002 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 21 O 1S 2.07561 172 2S -0.04155 0.50274 173 2PX 0.00000 0.00000 0.61896 174 2PY 0.00000 0.00000 0.00000 0.66748 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.74387 176 3S -0.04121 0.45390 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.18664 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.21361 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.24766 180 4XX -0.00054 -0.00044 0.00000 0.00000 0.00000 181 4YY -0.00042 -0.00460 0.00000 0.00000 0.00000 182 4ZZ -0.00043 -0.00427 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00001 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 3S 0.76067 177 3PX 0.00000 0.23560 178 3PY 0.00000 0.00000 0.27449 179 3PZ 0.00000 0.00000 0.00000 0.33561 180 4XX -0.00047 0.00000 0.00000 0.00000 0.00074 181 4YY -0.01246 0.00000 0.00000 0.00000 -0.00009 182 4ZZ -0.00754 0.00000 0.00000 0.00000 0.00001 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00005 0.00014 0.00000 -0.00006 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 4YY 0.00293 182 4ZZ -0.00010 0.00115 183 4XY 0.00000 0.00000 0.00154 184 4XZ 0.00000 0.00000 0.00000 0.00055 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 22 H 1S 0.21677 187 2S 0.11804 0.17242 188 23 H 1S -0.00004 -0.00166 0.21677 189 2S -0.00166 -0.00813 0.11803 0.17240 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70787 3 2PX 0.60701 4 2PY 0.74878 5 2PZ 0.72125 6 3S 0.49776 7 3PX 0.40276 8 3PY 0.20001 9 3PZ 0.21540 10 4XX -0.01974 11 4YY 0.00166 12 4ZZ 0.00311 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70376 18 2PX 0.60229 19 2PY 0.72573 20 2PZ 0.69715 21 3S 0.58674 22 3PX 0.33969 23 3PY 0.24541 24 3PZ 0.24622 25 4XX -0.01606 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99218 32 2S 0.68146 33 2PX 0.70886 34 2PY 0.68425 35 2PZ 0.71025 36 3S 0.58577 37 3PX 0.31163 38 3PY 0.27241 39 3PZ 0.30476 40 4XX 0.00442 41 4YY -0.00230 42 4ZZ 0.00462 43 4XY 0.00713 44 4XZ 0.00535 45 4YZ 0.00752 46 4 C 1S 1.99218 47 2S 0.68146 48 2PX 0.70887 49 2PY 0.68425 50 2PZ 0.71024 51 3S 0.58576 52 3PX 0.31161 53 3PY 0.27243 54 3PZ 0.30475 55 4XX 0.00442 56 4YY -0.00230 57 4ZZ 0.00462 58 4XY 0.00713 59 4XZ 0.00536 60 4YZ 0.00752 61 5 C 1S 1.99262 62 2S 0.70375 63 2PX 0.60229 64 2PY 0.72574 65 2PZ 0.69715 66 3S 0.58676 67 3PX 0.33968 68 3PY 0.24543 69 3PZ 0.24619 70 4XX -0.01606 71 4YY 0.01166 72 4ZZ -0.00554 73 4XY 0.00345 74 4XZ 0.00783 75 4YZ 0.00693 76 6 C 1S 1.99196 77 2S 0.70787 78 2PX 0.60700 79 2PY 0.74877 80 2PZ 0.72126 81 3S 0.49776 82 3PX 0.40278 83 3PY 0.20001 84 3PZ 0.21537 85 4XX -0.01974 86 4YY 0.00166 87 4ZZ 0.00312 88 4XY 0.00646 89 4XZ 0.00532 90 4YZ 0.01200 91 7 H 1S 0.53326 92 2S 0.34345 93 8 H 1S 0.53316 94 2S 0.34212 95 9 H 1S 0.52925 96 2S 0.32172 97 10 H 1S 0.52925 98 2S 0.32172 99 11 H 1S 0.53316 100 2S 0.34211 101 12 H 1S 0.53326 102 2S 0.34345 103 13 C 1S 1.99220 104 2S 0.70368 105 2PX 0.60646 106 2PY 0.75459 107 2PZ 0.64392 108 3S 0.48902 109 3PX 0.27373 110 3PY 0.17606 111 3PZ 0.24780 112 4XX -0.00674 113 4YY 0.00492 114 4ZZ -0.00147 115 4XY 0.01212 116 4XZ 0.01183 117 4YZ 0.01347 118 14 C 1S 1.99194 119 2S 0.71161 120 2PX 0.67636 121 2PY 0.53363 122 2PZ 0.77479 123 3S 0.44898 124 3PX 0.18884 125 3PY 0.10121 126 3PZ 0.28841 127 4XX 0.00763 128 4YY 0.00402 129 4ZZ 0.01051 130 4XY 0.02512 131 4XZ 0.01631 132 4YZ 0.01271 133 15 C 1S 1.99220 134 2S 0.70368 135 2PX 0.60647 136 2PY 0.75458 137 2PZ 0.64391 138 3S 0.48905 139 3PX 0.27374 140 3PY 0.17607 141 3PZ 0.24778 142 4XX -0.00674 143 4YY 0.00492 144 4ZZ -0.00147 145 4XY 0.01211 146 4XZ 0.01183 147 4YZ 0.01347 148 16 H 1S 0.52886 149 2S 0.31106 150 17 H 1S 0.54065 151 2S 0.33332 152 18 H 1S 0.54105 153 2S 0.30638 154 19 H 1S 0.52886 155 2S 0.31107 156 20 O 1S 1.99235 157 2S 0.89849 158 2PX 0.90469 159 2PY 0.96623 160 2PZ 1.04397 161 3S 1.01130 162 3PX 0.48638 163 3PY 0.56109 164 3PZ 0.60060 165 4XX 0.00298 166 4YY -0.00141 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 O 1S 1.99235 172 2S 0.89848 173 2PX 0.90467 174 2PY 0.96623 175 2PZ 1.04401 176 3S 1.01130 177 3PX 0.48636 178 3PY 0.56110 179 3PZ 0.60063 180 4XX 0.00298 181 4YY -0.00142 182 4ZZ -0.00756 183 4XY 0.00877 184 4XZ 0.00462 185 4YZ 0.00584 186 22 H 1S 0.53342 187 2S 0.33924 188 23 H 1S 0.53342 189 2S 0.33924 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863735 0.567637 -0.024793 -0.030120 -0.040449 0.513778 2 C 0.567637 4.996694 0.371249 -0.035088 -0.023078 -0.040458 3 C -0.024793 0.371249 5.075065 0.329142 -0.035088 -0.030118 4 C -0.030120 -0.035088 0.329142 5.075089 0.371243 -0.024792 5 C -0.040449 -0.023078 -0.035088 0.371243 4.996706 0.567616 6 C 0.513778 -0.040458 -0.030118 -0.024792 0.567616 4.863768 7 H 0.366955 -0.049074 0.005622 -0.000116 0.005862 -0.050072 8 H -0.038391 0.361726 -0.053195 0.005215 0.000197 0.007059 9 H -0.005806 -0.034294 0.368641 -0.035156 0.002205 0.001827 10 H 0.001826 0.002206 -0.035152 0.368636 -0.034286 -0.005803 11 H 0.007059 0.000197 0.005215 -0.053193 0.361727 -0.038390 12 H -0.050074 0.005863 -0.000116 0.005622 -0.049073 0.366953 13 C -0.014266 0.108600 -0.016311 -0.008672 -0.005105 -0.027138 14 C 0.002093 0.001061 0.000003 0.000003 0.001062 0.002095 15 C -0.027134 -0.005091 -0.008674 -0.016336 0.108640 -0.014282 16 H -0.000244 -0.025362 -0.002064 0.000177 0.001566 0.001155 17 H 0.000173 -0.000104 0.000003 0.000003 -0.000104 0.000173 18 H -0.000027 0.000223 -0.000003 -0.000003 0.000223 -0.000027 19 H 0.001155 0.001566 0.000177 -0.002068 -0.025378 -0.000241 20 O 0.001622 -0.020441 0.000367 0.000172 -0.000063 0.002496 21 O 0.002495 -0.000063 0.000172 0.000367 -0.020454 0.001622 22 H 0.000900 0.001628 -0.028744 0.356907 -0.037714 0.003488 23 H 0.003488 -0.037701 0.356915 -0.028744 0.001630 0.000899 7 8 9 10 11 12 1 C 0.366955 -0.038391 -0.005806 0.001826 0.007059 -0.050074 2 C -0.049074 0.361726 -0.034294 0.002206 0.000197 0.005863 3 C 0.005622 -0.053195 0.368641 -0.035152 0.005215 -0.000116 4 C -0.000116 0.005215 -0.035156 0.368636 -0.053193 0.005622 5 C 0.005862 0.000197 0.002205 -0.034286 0.361727 -0.049073 6 C -0.050072 0.007059 0.001827 -0.005803 -0.038390 0.366953 7 H 0.612036 -0.007912 -0.000064 -0.000002 -0.000146 -0.007056 8 H -0.007912 0.610162 -0.000541 -0.000109 -0.000003 -0.000146 9 H -0.000064 -0.000541 0.601478 -0.010678 -0.000109 -0.000002 10 H -0.000002 -0.000109 -0.010678 0.601477 -0.000543 -0.000064 11 H -0.000146 -0.000003 -0.000109 -0.000543 0.610154 -0.007911 12 H -0.007056 -0.000146 -0.000002 -0.000064 -0.007911 0.612041 13 C 0.000045 -0.008918 0.002105 0.000388 0.000945 0.000247 14 C 0.000109 -0.000074 0.000000 0.000000 -0.000074 0.000109 15 C 0.000247 0.000944 0.000388 0.002107 -0.008925 0.000045 16 H -0.000105 0.000007 -0.000275 0.000014 -0.000045 0.000012 17 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000002 18 H 0.000088 0.000003 0.000000 0.000000 0.000003 0.000088 19 H 0.000012 -0.000045 0.000014 -0.000275 0.000007 -0.000105 20 O 0.000456 0.000694 -0.000024 -0.000001 -0.000014 -0.000013 21 O -0.000013 -0.000014 -0.000001 -0.000024 0.000695 0.000456 22 H 0.000016 -0.000165 0.004712 -0.043450 -0.001210 -0.000185 23 H -0.000185 -0.001213 -0.043452 0.004710 -0.000165 0.000016 13 14 15 16 17 18 1 C -0.014266 0.002093 -0.027134 -0.000244 0.000173 -0.000027 2 C 0.108600 0.001061 -0.005091 -0.025362 -0.000104 0.000223 3 C -0.016311 0.000003 -0.008674 -0.002064 0.000003 -0.000003 4 C -0.008672 0.000003 -0.016336 0.000177 0.000003 -0.000003 5 C -0.005105 0.001062 0.108640 0.001566 -0.000104 0.000223 6 C -0.027138 0.002095 -0.014282 0.001155 0.000173 -0.000027 7 H 0.000045 0.000109 0.000247 -0.000105 0.000002 0.000088 8 H -0.008918 -0.000074 0.000944 0.000007 0.000000 0.000003 9 H 0.002105 0.000000 0.000388 -0.000275 0.000000 0.000000 10 H 0.000388 0.000000 0.002107 0.000014 0.000000 0.000000 11 H 0.000945 -0.000074 -0.008925 -0.000045 0.000000 0.000003 12 H 0.000247 0.000109 0.000045 0.000012 0.000002 0.000088 13 C 4.925747 -0.062508 0.511457 0.363432 0.005054 0.005085 14 C -0.062508 4.653392 -0.062520 0.005513 0.344927 0.370047 15 C 0.511457 -0.062520 4.925820 -0.045552 0.005056 0.005085 16 H 0.363432 0.005513 -0.045552 0.566901 0.000720 -0.000316 17 H 0.005054 0.344927 0.005056 0.000720 0.685930 -0.067655 18 H 0.005085 0.370047 0.005085 -0.000316 -0.067655 0.603109 19 H -0.045548 0.005512 0.363410 -0.000241 0.000721 -0.000316 20 O 0.232658 0.265658 -0.040897 -0.034864 -0.050462 -0.034088 21 O -0.040897 0.265678 0.232640 0.002096 -0.050465 -0.034092 22 H 0.000464 -0.000011 -0.005290 -0.000511 0.000001 -0.000001 23 H -0.005285 -0.000011 0.000463 0.007906 0.000001 -0.000001 19 20 21 22 23 1 C 0.001155 0.001622 0.002495 0.000900 0.003488 2 C 0.001566 -0.020441 -0.000063 0.001628 -0.037701 3 C 0.000177 0.000367 0.000172 -0.028744 0.356915 4 C -0.002068 0.000172 0.000367 0.356907 -0.028744 5 C -0.025378 -0.000063 -0.020454 -0.037714 0.001630 6 C -0.000241 0.002496 0.001622 0.003488 0.000899 7 H 0.000012 0.000456 -0.000013 0.000016 -0.000185 8 H -0.000045 0.000694 -0.000014 -0.000165 -0.001213 9 H 0.000014 -0.000024 -0.000001 0.004712 -0.043452 10 H -0.000275 -0.000001 -0.000024 -0.043450 0.004710 11 H 0.000007 -0.000014 0.000695 -0.001210 -0.000165 12 H -0.000105 -0.000013 0.000456 -0.000185 0.000016 13 C -0.045548 0.232658 -0.040897 0.000464 -0.005285 14 C 0.005512 0.265658 0.265678 -0.000011 -0.000011 15 C 0.363410 -0.040897 0.232640 -0.005290 0.000463 16 H -0.000241 -0.034864 0.002096 -0.000511 0.007906 17 H 0.000721 -0.050462 -0.050465 0.000001 0.000001 18 H -0.000316 -0.034088 -0.034092 -0.000001 -0.000001 19 H 0.566943 0.002095 -0.034865 0.007914 -0.000510 20 O 0.002095 8.198837 -0.046006 -0.000004 0.000142 21 O -0.034865 -0.046006 8.198883 0.000142 -0.000004 22 H 0.007914 -0.000004 0.000142 0.625262 -0.011488 23 H -0.000510 0.000142 -0.000004 -0.011488 0.625241 Mulliken charges: 1 1 C -0.101613 2 C -0.147894 3 C -0.278314 4 C -0.278289 5 C -0.147884 6 C -0.101607 7 H 0.123296 8 H 0.124718 9 H 0.149030 10 H 0.149022 11 H 0.124727 12 H 0.123292 13 C 0.078421 14 C 0.207932 15 C 0.078398 16 H 0.160079 17 H 0.126027 18 H 0.152572 19 H 0.160067 20 O -0.478320 21 O -0.478347 22 H 0.127339 23 H 0.127347 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021683 2 C -0.023176 3 C -0.001937 4 C -0.001928 5 C -0.023157 6 C 0.021685 13 C 0.238501 14 C 0.486531 15 C 0.238465 20 O -0.478320 21 O -0.478347 APT charges: 1 1 C -0.068033 2 C 0.096330 3 C 0.094281 4 C 0.094301 5 C 0.096344 6 C -0.068080 7 H 0.007988 8 H -0.023343 9 H -0.051918 10 H -0.051917 11 H -0.023328 12 H 0.007985 13 C 0.311523 14 C 0.812895 15 C 0.311486 16 H 0.010333 17 H -0.128378 18 H -0.052754 19 H 0.010316 20 O -0.647103 21 O -0.647098 22 H -0.045920 23 H -0.045911 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060045 2 C 0.072987 3 C -0.003549 4 C -0.003536 5 C 0.073016 6 C -0.060096 13 C 0.321855 14 C 0.631764 15 C 0.321802 20 O -0.647103 21 O -0.647098 Electronic spatial extent (au): = 1485.1057 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1273 Y= 0.0001 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5584 YY= -66.3031 ZZ= -62.1442 XY= 0.0002 XZ= 2.8265 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4435 YY= -2.3012 ZZ= 1.8577 XY= 0.0002 XZ= 2.8265 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7632 YYY= 0.0002 ZZZ= -0.9100 XYY= -4.0772 XXY= 0.0002 XXZ= 0.4510 XZZ= 11.0230 YZZ= 0.0015 YYZ= -2.8084 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8231 YYYY= -453.5223 ZZZZ= -374.8380 XXXY= 0.0025 XXXZ= 18.8519 YYYX= -0.0003 YYYZ= -0.0012 ZZZX= 10.4032 ZZZY= -0.0028 XXYY= -281.2066 XXZZ= -255.2180 YYZZ= -134.5035 XXYZ= 0.0005 YYXZ= 1.1904 ZZXY= -0.0002 N-N= 6.491520374011D+02 E-N=-2.463411935081D+03 KE= 4.958694870722D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168161 29.026279 2 O -19.168145 29.026338 3 O -10.286026 15.888300 4 O -10.237372 15.880863 5 O -10.236765 15.892188 6 O -10.185782 15.881681 7 O -10.185612 15.887782 8 O -10.184991 15.891098 9 O -10.184975 15.885299 10 O -10.169175 15.876564 11 O -10.168686 15.886139 12 O -1.102123 2.290484 13 O -1.006420 2.783786 14 O -0.830578 1.393790 15 O -0.761107 1.732948 16 O -0.735992 1.473508 17 O -0.729955 1.511922 18 O -0.641467 1.871458 19 O -0.607859 1.697543 20 O -0.606738 1.504394 21 O -0.585292 1.405896 22 O -0.528819 1.344206 23 O -0.500671 1.235564 24 O -0.494690 0.988573 25 O -0.470839 1.372442 26 O -0.453096 1.129833 27 O -0.451444 1.558000 28 O -0.439881 1.455867 29 O -0.408476 1.373786 30 O -0.397518 1.222887 31 O -0.388482 1.335426 32 O -0.379536 1.737786 33 O -0.362678 1.577138 34 O -0.351214 2.030847 35 O -0.345833 1.372191 36 O -0.328521 2.080568 37 O -0.322522 1.473922 38 O -0.317247 1.376098 39 O -0.274656 1.485512 40 O -0.196473 1.364419 41 O -0.190504 1.731420 42 V -0.004626 1.485826 43 V 0.015445 1.609496 44 V 0.080999 0.915232 45 V 0.109309 1.687639 46 V 0.112686 1.183613 47 V 0.119632 0.934041 48 V 0.130587 1.027856 49 V 0.133831 1.168755 50 V 0.145648 1.769589 51 V 0.154510 1.476144 52 V 0.169651 1.340508 53 V 0.171658 1.165522 54 V 0.175186 1.481220 55 V 0.180023 1.674375 56 V 0.197235 1.279975 57 V 0.202999 1.210175 58 V 0.212499 2.247253 59 V 0.242908 1.377309 60 V 0.243190 1.426400 61 V 0.247897 1.298371 62 V 0.305761 1.659867 63 V 0.317445 1.461568 64 V 0.328689 1.784180 65 V 0.375866 2.420691 66 V 0.435535 1.974920 67 V 0.470772 1.836080 68 V 0.482703 1.849458 69 V 0.487310 1.723766 70 V 0.505736 1.943425 71 V 0.530398 2.089594 72 V 0.534090 2.108394 73 V 0.546824 2.682760 74 V 0.570170 2.010510 75 V 0.573643 2.104926 76 V 0.582509 1.892887 77 V 0.582927 2.333419 78 V 0.605964 2.037546 79 V 0.626463 1.941569 80 V 0.646682 2.544755 81 V 0.651716 2.585784 82 V 0.680289 2.396509 83 V 0.691754 2.207534 84 V 0.725469 2.420023 85 V 0.738139 2.502956 86 V 0.747152 2.102136 87 V 0.763052 2.595256 88 V 0.804863 2.690022 89 V 0.813059 2.493695 90 V 0.824727 2.636042 91 V 0.835672 2.550273 92 V 0.847804 2.543684 93 V 0.849123 2.717515 94 V 0.859088 2.467515 95 V 0.866611 2.758893 96 V 0.882278 2.477064 97 V 0.888060 2.763378 98 V 0.891089 2.716597 99 V 0.897254 2.421200 100 V 0.904017 2.640616 101 V 0.919511 2.645709 102 V 0.950543 2.581682 103 V 0.962277 2.723166 104 V 0.973374 2.502750 105 V 0.985596 2.700961 106 V 1.011357 2.627620 107 V 1.053485 2.444104 108 V 1.076085 2.863519 109 V 1.120475 2.670351 110 V 1.129660 2.448979 111 V 1.140293 2.491326 112 V 1.148091 2.912106 113 V 1.199640 2.731805 114 V 1.202975 2.409832 115 V 1.251513 2.442960 116 V 1.290073 2.615040 117 V 1.314341 3.087989 118 V 1.329343 2.513875 119 V 1.399894 2.550839 120 V 1.414934 2.593651 121 V 1.441368 2.613692 122 V 1.462953 2.614827 123 V 1.486754 2.665621 124 V 1.533164 2.751303 125 V 1.563819 2.815691 126 V 1.584148 2.784626 127 V 1.628999 2.826467 128 V 1.644013 2.794573 129 V 1.679871 2.875167 130 V 1.732417 2.883804 131 V 1.746818 2.873332 132 V 1.759800 3.108704 133 V 1.792144 3.008176 134 V 1.858005 3.081145 135 V 1.870922 3.167542 136 V 1.893804 3.375319 137 V 1.898635 3.266164 138 V 1.944187 3.272844 139 V 1.961272 3.454131 140 V 1.963136 3.439719 141 V 1.988863 3.731013 142 V 2.013118 3.677701 143 V 2.015439 3.676405 144 V 2.023239 3.500468 145 V 2.059245 3.569067 146 V 2.077823 3.498426 147 V 2.098804 3.469904 148 V 2.113580 3.535546 149 V 2.181287 3.674211 150 V 2.183787 3.631676 151 V 2.237830 3.551511 152 V 2.261867 3.625864 153 V 2.278175 3.580768 154 V 2.279600 3.533867 155 V 2.316303 3.724480 156 V 2.318635 3.591500 157 V 2.372408 3.754188 158 V 2.414625 3.847280 159 V 2.448619 3.809347 160 V 2.459903 3.794975 161 V 2.464068 3.874487 162 V 2.482357 3.840242 163 V 2.510864 4.035228 164 V 2.550441 3.953254 165 V 2.590808 4.382929 166 V 2.633690 4.414947 167 V 2.648756 4.252914 168 V 2.674125 4.230571 169 V 2.691913 4.389521 170 V 2.701487 4.314832 171 V 2.754744 4.306813 172 V 2.767625 4.287720 173 V 2.803488 4.638567 174 V 2.888730 4.501996 175 V 2.896722 4.660043 176 V 2.943414 4.756928 177 V 3.132794 4.935928 178 V 3.137611 4.878133 179 V 4.011925 10.924011 180 V 4.124338 10.774058 181 V 4.127735 10.127419 182 V 4.223132 10.317898 183 V 4.288340 10.231850 184 V 4.360765 10.435633 185 V 4.379902 10.329930 186 V 4.448617 10.394496 187 V 4.508982 10.502609 188 V 4.603247 10.567446 189 V 4.870951 11.529665 Total kinetic energy from orbitals= 4.958694870722D+02 Exact polarizability: 113.347 0.000 96.187 -1.763 -0.001 95.220 Approx polarizability: 162.453 0.002 176.005 -16.871 -0.007 166.128 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.7458 -6.6236 -4.9673 -4.7887 -0.0006 -0.0002 Low frequencies --- 0.0005 65.8237 111.0174 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1838496 6.7631784 5.4621203 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.7458 65.8132 111.0167 Red. masses -- 7.0590 3.4207 2.2864 Frc consts -- 1.1278 0.0087 0.0166 IR Inten -- 0.5112 0.3405 1.2896 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 0.08 -0.09 0.01 0.07 0.00 -0.02 2 6 0.28 -0.09 -0.21 0.12 -0.04 0.03 0.03 0.00 -0.01 3 6 0.00 0.00 -0.01 -0.02 0.07 0.11 -0.02 0.00 0.04 4 6 0.00 0.00 -0.01 0.02 0.07 -0.11 -0.02 0.00 0.04 5 6 0.28 0.09 -0.21 -0.12 -0.04 -0.03 0.03 0.00 -0.01 6 6 0.01 0.06 0.03 -0.08 -0.09 -0.01 0.07 0.00 -0.02 7 1 -0.20 0.00 0.10 0.16 -0.15 0.02 0.11 0.00 -0.04 8 1 0.13 -0.06 -0.10 0.21 -0.05 0.05 0.03 0.00 -0.02 9 1 0.06 0.02 0.15 0.01 0.01 0.33 -0.01 0.00 0.08 10 1 0.06 -0.02 0.15 -0.01 0.01 -0.33 -0.01 0.00 0.08 11 1 0.13 0.06 -0.10 -0.21 -0.05 -0.05 0.03 0.00 -0.02 12 1 -0.20 0.00 0.10 -0.16 -0.15 -0.02 0.11 0.00 -0.04 13 6 -0.28 0.10 0.23 -0.03 -0.08 -0.07 0.00 0.00 -0.06 14 6 -0.02 0.00 -0.02 0.00 0.11 0.00 -0.13 0.00 0.24 15 6 -0.28 -0.10 0.23 0.03 -0.08 0.07 0.00 0.00 -0.06 16 1 0.21 -0.16 -0.19 -0.08 -0.19 -0.14 0.00 0.00 -0.06 17 1 -0.01 0.00 0.01 0.00 0.03 0.00 0.13 0.00 0.62 18 1 -0.03 0.00 -0.01 0.00 0.26 0.00 -0.55 0.00 0.35 19 1 0.21 0.16 -0.19 0.08 -0.19 0.14 0.00 0.00 -0.06 20 8 -0.01 0.00 -0.02 -0.01 0.06 -0.17 0.00 0.01 -0.08 21 8 -0.01 0.00 -0.02 0.01 0.06 0.17 0.00 -0.01 -0.08 22 1 -0.11 0.01 -0.03 0.20 0.21 -0.13 -0.06 0.00 0.03 23 1 -0.11 -0.01 -0.03 -0.20 0.21 0.13 -0.06 0.00 0.03 4 5 6 A A A Frequencies -- 131.9263 162.6322 167.5898 Red. masses -- 4.3971 2.6047 4.6619 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0363 1.0806 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.04 0.04 0.09 -0.03 0.22 0.00 -0.13 2 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 3 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 4 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 5 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 6 6 -0.08 -0.04 0.04 -0.03 0.09 0.03 0.22 0.00 -0.13 7 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 8 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 9 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 10 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 11 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 12 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 13 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 14 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 15 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 16 1 0.00 0.04 0.03 0.01 -0.04 0.01 0.13 0.02 -0.07 17 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 18 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 19 1 0.00 0.04 -0.03 0.00 -0.04 -0.01 0.13 -0.02 -0.07 20 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 21 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 22 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 23 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 7 8 9 A A A Frequencies -- 232.5277 264.5394 391.1161 Red. masses -- 4.1722 4.1085 3.2713 Frc consts -- 0.1329 0.1694 0.2948 IR Inten -- 0.0752 0.7804 3.5639 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 2 6 0.07 -0.06 -0.07 0.05 0.01 0.09 -0.14 0.01 0.04 3 6 -0.05 -0.12 0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 4 6 0.05 -0.12 -0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 5 6 -0.07 -0.06 0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 6 6 -0.05 0.01 0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 7 1 0.08 0.02 -0.06 0.01 0.01 0.10 0.33 0.02 -0.16 8 1 0.01 -0.05 -0.13 0.06 0.01 0.11 -0.25 0.03 0.08 9 1 -0.02 -0.21 0.29 0.18 -0.01 -0.28 -0.05 0.02 -0.30 10 1 0.02 -0.21 -0.29 0.18 0.01 -0.29 -0.05 -0.02 -0.30 11 1 -0.01 -0.05 0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 12 1 -0.08 0.02 0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 13 6 0.08 0.18 0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 14 6 0.00 -0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 15 6 -0.08 0.18 -0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 16 1 0.15 0.25 0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 17 1 0.00 -0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 18 1 0.00 -0.12 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 19 1 -0.15 0.25 -0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 20 8 0.20 0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 21 8 -0.20 0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 22 1 0.28 -0.05 -0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 23 1 -0.28 -0.05 0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 10 11 12 A A A Frequencies -- 527.5198 549.2697 582.5328 Red. masses -- 3.2827 5.4813 3.8356 Frc consts -- 0.5382 0.9743 0.7669 IR Inten -- 3.0195 0.0084 1.1337 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 0.12 0.03 -0.03 2 6 -0.09 0.02 0.05 0.08 0.06 0.16 -0.07 0.03 0.04 3 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 4 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 5 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 6 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 -0.12 0.03 0.02 7 1 0.52 -0.08 -0.21 0.04 0.02 0.31 0.28 0.00 -0.09 8 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 9 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 10 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 11 1 -0.04 0.00 0.02 0.09 0.07 0.09 0.04 0.03 0.02 12 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 -0.28 0.01 0.09 13 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 14 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 15 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 16 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 17 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 18 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 19 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 20 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 21 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 22 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 23 1 0.13 -0.05 0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 13 14 15 A A A Frequencies -- 597.3730 700.9635 744.6177 Red. masses -- 5.4911 1.1695 6.5810 Frc consts -- 1.1545 0.3386 2.1499 IR Inten -- 2.4084 19.8352 1.5311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 2 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 3 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 4 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 5 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 6 6 -0.07 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 7 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 8 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 9 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.03 0.06 10 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 11 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 12 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 13 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 14 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 15 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 16 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 17 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 18 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 19 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 20 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 0.39 -0.01 21 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 22 1 -0.08 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 23 1 -0.09 -0.04 0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 16 17 18 A A A Frequencies -- 781.1428 817.5683 818.3322 Red. masses -- 1.1467 1.5990 1.5560 Frc consts -- 0.4122 0.6297 0.6139 IR Inten -- 15.4665 1.1510 26.4248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 0.04 0.08 -0.01 0.00 -0.03 2 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 0.01 0.00 -0.01 3 6 -0.02 0.02 0.03 -0.06 0.02 0.00 0.04 0.00 0.01 4 6 -0.02 -0.02 0.03 0.06 0.02 0.00 -0.04 0.00 -0.01 5 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 -0.01 0.00 0.01 6 6 -0.04 0.00 0.02 0.07 0.04 -0.08 0.01 0.00 0.03 7 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 -0.13 0.05 0.00 8 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 0.03 0.00 -0.02 9 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 0.07 0.02 0.10 10 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 -0.07 0.02 -0.11 11 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 -0.03 0.00 0.02 12 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 0.13 0.05 0.00 13 6 -0.01 0.02 0.00 0.02 -0.04 0.01 0.12 -0.07 0.03 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 15 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 -0.12 -0.07 -0.03 16 1 0.38 -0.18 -0.34 0.00 -0.02 0.03 -0.40 0.20 0.48 17 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 18 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 19 1 0.38 0.18 -0.33 0.00 -0.02 -0.03 0.40 0.20 -0.48 20 8 0.00 0.01 0.00 0.03 0.03 0.02 -0.01 0.03 -0.01 21 8 0.00 -0.01 0.00 -0.03 0.03 -0.02 0.01 0.03 0.01 22 1 0.19 0.10 0.02 -0.10 0.02 -0.04 0.06 0.02 0.00 23 1 0.19 -0.10 0.02 0.10 0.02 0.04 -0.06 0.02 0.00 19 20 21 A A A Frequencies -- 837.5946 849.3839 866.8728 Red. masses -- 1.9905 1.6205 3.8524 Frc consts -- 0.8228 0.6888 1.7057 IR Inten -- 0.6368 1.7978 11.9490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 2 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 3 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 4 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 5 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 6 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 7 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 8 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 9 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 10 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 11 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 12 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 13 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 14 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 15 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 16 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 17 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 19 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 22 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 23 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 22 23 24 A A A Frequencies -- 925.8544 961.4479 961.7502 Red. masses -- 2.1421 1.2949 1.7616 Frc consts -- 1.0819 0.7052 0.9600 IR Inten -- 0.6589 0.1801 0.7958 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 0.05 0.02 -0.01 -0.13 -0.04 -0.03 2 6 0.08 0.13 0.03 -0.08 0.00 0.01 0.02 0.10 0.00 3 6 -0.10 -0.04 -0.11 0.02 -0.04 0.01 0.07 -0.04 0.01 4 6 0.10 -0.04 0.11 0.02 0.03 0.01 -0.07 -0.04 -0.01 5 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 -0.01 0.10 0.00 6 6 -0.02 -0.04 -0.05 0.06 -0.02 -0.01 0.12 -0.04 0.03 7 1 -0.10 -0.23 0.24 -0.31 0.09 0.13 0.54 -0.12 -0.32 8 1 0.26 0.11 0.08 0.40 -0.08 -0.35 -0.05 0.11 0.12 9 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 0.08 -0.07 0.11 10 1 0.16 -0.21 0.12 -0.02 0.15 0.01 -0.08 -0.08 -0.11 11 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 0.04 0.11 -0.10 12 1 0.10 -0.23 -0.24 -0.32 -0.09 0.14 -0.53 -0.12 0.32 13 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 14 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 15 6 -0.02 -0.01 0.00 -0.01 0.03 0.03 0.00 -0.01 -0.02 16 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 0.03 0.00 0.01 17 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 0.02 0.00 18 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 1 0.05 0.03 -0.06 0.08 0.16 -0.12 -0.04 -0.01 -0.01 20 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 21 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 22 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 0.09 -0.06 0.03 23 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 -0.09 -0.06 -0.03 25 26 27 A A A Frequencies -- 972.1067 1008.1040 1016.9232 Red. masses -- 3.5435 1.7771 5.8194 Frc consts -- 1.9729 1.0641 3.5457 IR Inten -- 62.0387 6.3522 2.2935 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 0.00 0.06 0.10 0.01 -0.04 -0.03 2 6 0.00 -0.04 -0.01 0.06 -0.08 -0.02 -0.03 -0.02 0.02 3 6 -0.03 0.02 -0.01 -0.06 0.03 -0.06 0.02 0.03 0.01 4 6 0.03 0.02 0.01 0.06 0.03 0.06 0.02 -0.03 0.01 5 6 0.00 -0.04 0.01 -0.06 -0.08 0.02 -0.03 0.02 0.02 6 6 -0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 0.04 -0.03 7 1 0.01 0.02 0.02 0.33 -0.04 -0.01 -0.08 -0.05 0.02 8 1 -0.07 -0.03 0.00 -0.51 0.01 0.25 0.12 -0.05 0.04 9 1 -0.02 0.03 -0.02 -0.05 0.05 -0.05 -0.01 -0.04 -0.02 10 1 0.02 0.03 0.02 0.05 0.05 0.05 -0.01 0.04 -0.02 11 1 0.07 -0.03 0.00 0.51 0.01 -0.25 0.12 0.05 0.04 12 1 -0.01 0.02 -0.02 -0.33 -0.04 0.01 -0.08 0.05 0.02 13 6 0.05 0.00 0.08 0.02 -0.02 -0.02 -0.21 0.04 -0.18 14 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 0.14 15 6 -0.05 0.00 -0.08 -0.02 -0.02 0.02 -0.21 -0.04 -0.18 16 1 0.38 0.25 0.15 -0.12 0.01 0.07 -0.22 0.12 -0.13 17 1 0.00 0.24 0.00 0.00 -0.01 0.00 0.42 0.00 0.20 18 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 0.16 19 1 -0.38 0.25 -0.15 0.12 0.01 -0.07 -0.22 -0.12 -0.13 20 8 0.06 -0.17 -0.02 -0.01 0.02 0.00 0.00 0.18 0.07 21 8 -0.06 -0.17 0.02 0.01 0.02 0.00 0.00 -0.18 0.07 22 1 -0.02 0.03 0.00 0.04 0.00 0.07 0.05 -0.09 0.05 23 1 0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 0.09 0.05 28 29 30 A A A Frequencies -- 1024.9454 1051.8516 1072.3777 Red. masses -- 2.8545 2.0157 1.8898 Frc consts -- 1.7668 1.3140 1.2805 IR Inten -- 4.6094 5.3939 82.5102 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.13 -0.04 -0.02 -0.05 -0.01 0.03 0.01 2 6 0.04 0.14 -0.04 0.08 0.04 -0.04 0.04 -0.01 -0.01 3 6 -0.03 -0.15 -0.05 -0.10 -0.01 0.14 -0.01 0.01 -0.01 4 6 -0.03 0.15 -0.05 0.10 -0.01 -0.14 -0.01 -0.01 -0.01 5 6 0.04 -0.14 -0.04 -0.08 0.04 0.04 0.04 0.01 -0.01 6 6 0.01 -0.12 0.13 0.04 -0.02 0.05 -0.01 -0.03 0.01 7 1 0.17 0.11 0.07 -0.06 -0.02 -0.04 0.03 0.10 -0.05 8 1 -0.19 0.16 -0.33 -0.12 0.07 0.08 -0.13 0.02 0.06 9 1 -0.04 -0.18 -0.05 -0.21 0.05 -0.40 0.05 0.14 0.04 10 1 -0.04 0.18 -0.05 0.21 0.05 0.40 0.05 -0.14 0.04 11 1 -0.19 -0.16 -0.33 0.12 0.07 -0.08 -0.13 -0.02 0.06 12 1 0.17 -0.11 0.07 0.06 -0.02 0.04 0.03 -0.10 -0.05 13 6 -0.02 0.02 -0.03 0.03 -0.01 0.01 0.06 -0.10 0.05 14 6 0.03 0.00 0.02 0.00 -0.01 0.00 0.13 0.00 0.01 15 6 -0.02 -0.02 -0.03 -0.03 -0.01 -0.01 0.06 0.10 0.05 16 1 -0.05 0.10 0.04 0.01 0.01 0.03 -0.27 -0.52 -0.16 17 1 0.03 0.00 0.01 0.00 0.04 0.00 0.20 0.00 0.11 18 1 0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 0.05 19 1 -0.05 -0.10 0.04 -0.01 0.01 -0.03 -0.27 0.52 -0.16 20 8 0.01 0.02 0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 21 8 0.01 -0.02 0.01 0.01 0.00 0.01 -0.09 0.00 -0.03 22 1 -0.18 0.30 -0.14 -0.40 -0.13 -0.19 -0.02 0.05 -0.04 23 1 -0.18 -0.30 -0.14 0.40 -0.13 0.19 -0.02 -0.05 -0.04 31 32 33 A A A Frequencies -- 1080.2427 1111.3759 1163.9614 Red. masses -- 3.0205 1.7462 1.5057 Frc consts -- 2.0767 1.2708 1.2019 IR Inten -- 1.4050 4.7966 9.4167 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 0.10 0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 3 6 0.00 0.00 -0.02 0.03 0.11 0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.02 0.03 -0.11 0.04 0.00 0.00 0.00 5 6 0.01 -0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 6 6 -0.01 0.00 -0.01 0.01 -0.10 0.04 0.00 0.00 0.00 7 1 0.02 -0.02 0.03 -0.04 0.46 -0.16 0.00 0.03 -0.02 8 1 -0.02 -0.01 -0.02 -0.19 0.02 -0.24 0.01 0.00 0.05 9 1 0.01 -0.03 0.05 0.08 0.24 0.07 0.01 0.02 0.01 10 1 -0.01 -0.03 -0.05 0.08 -0.24 0.07 0.01 -0.02 0.01 11 1 0.02 -0.01 0.02 -0.19 -0.02 -0.24 0.01 0.00 0.05 12 1 -0.02 -0.02 -0.03 -0.04 -0.46 -0.16 0.00 -0.03 -0.02 13 6 0.13 0.00 0.18 -0.02 0.01 -0.01 -0.02 -0.03 -0.01 14 6 0.00 -0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 15 6 -0.13 0.00 -0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 16 1 0.60 -0.07 -0.07 0.05 0.08 0.02 -0.07 -0.13 -0.07 17 1 0.00 0.28 0.00 -0.03 0.00 -0.02 -0.46 0.00 -0.42 18 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 0.01 19 1 -0.60 -0.07 0.07 0.05 -0.08 0.02 -0.07 0.13 -0.07 20 8 -0.12 0.05 -0.09 0.01 0.00 0.00 0.03 -0.02 -0.04 21 8 0.12 0.05 0.09 0.01 0.00 0.00 0.03 0.02 -0.04 22 1 0.03 0.03 0.01 0.11 -0.18 0.08 -0.02 0.04 -0.02 23 1 -0.03 0.03 -0.01 0.11 0.18 0.08 -0.02 -0.04 -0.02 34 35 36 A A A Frequencies -- 1187.6793 1191.3436 1198.8986 Red. masses -- 1.1779 1.1627 1.9812 Frc consts -- 0.9789 0.9723 1.6778 IR Inten -- 64.8568 0.0073 236.1392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 2 6 0.00 0.00 0.02 -0.02 0.04 -0.06 -0.01 0.00 0.00 3 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 4 6 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.02 0.02 0.04 0.06 -0.01 0.00 0.00 6 6 -0.01 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 7 1 -0.06 0.37 -0.22 0.06 -0.36 0.21 -0.03 0.21 -0.12 8 1 0.22 -0.02 0.34 -0.24 0.05 -0.49 0.13 -0.01 0.19 9 1 0.03 0.01 0.04 0.04 0.09 0.02 -0.04 -0.10 -0.02 10 1 0.03 -0.01 0.04 -0.04 0.09 -0.02 -0.04 0.10 -0.02 11 1 0.22 0.02 0.34 0.24 0.05 0.49 0.13 0.01 0.19 12 1 -0.06 -0.37 -0.22 -0.06 -0.36 -0.21 -0.03 -0.21 -0.12 13 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.06 0.04 0.06 14 6 -0.04 0.00 -0.04 0.00 0.00 0.00 0.11 0.00 0.06 15 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.06 -0.04 0.06 16 1 -0.03 -0.06 -0.07 -0.03 0.00 0.01 0.37 0.36 0.20 17 1 0.03 0.00 0.05 0.00 -0.01 0.00 0.02 0.00 -0.05 18 1 -0.11 0.00 -0.02 0.00 0.01 0.00 0.17 0.00 0.04 19 1 -0.03 0.06 -0.07 0.03 0.00 -0.01 0.37 -0.35 0.20 20 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 21 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 22 1 -0.14 0.28 -0.14 -0.02 0.07 -0.03 -0.05 0.12 -0.05 23 1 -0.14 -0.28 -0.14 0.02 0.07 0.03 -0.05 -0.12 -0.05 37 38 39 A A A Frequencies -- 1212.5554 1233.9200 1290.5949 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3200 4.8064 3.6964 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.04 -0.01 0.03 -0.02 0.00 0.01 3 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 0.00 0.03 4 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.00 -0.03 5 6 0.00 0.00 0.00 -0.04 0.01 0.03 0.02 0.00 -0.01 6 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 7 1 0.00 0.01 0.00 0.02 -0.17 0.09 0.01 0.02 -0.01 8 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.02 -0.01 0.01 9 1 0.00 0.00 0.00 0.25 0.43 0.28 0.16 0.48 0.15 10 1 0.00 0.00 0.00 0.25 -0.43 0.28 -0.16 0.48 -0.15 11 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 -0.01 -0.01 12 1 0.00 0.01 0.00 0.02 0.17 0.09 -0.01 0.02 0.01 13 6 0.02 0.00 0.03 -0.01 0.00 0.00 0.01 0.01 0.01 14 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 0.01 -0.01 16 1 -0.03 -0.08 -0.02 0.11 0.06 0.01 -0.03 -0.06 -0.04 17 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 0.05 0.00 18 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 0.01 0.00 19 1 0.03 -0.08 0.02 0.11 -0.06 0.01 0.03 -0.06 0.04 20 8 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 21 8 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.15 0.22 -0.15 0.09 -0.42 0.14 23 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 -0.09 -0.42 -0.14 40 41 42 A A A Frequencies -- 1305.0255 1324.0390 1370.2947 Red. masses -- 1.2560 1.9312 1.3238 Frc consts -- 1.2603 1.9947 1.4646 IR Inten -- 0.5268 9.8573 0.9093 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.05 0.06 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 -0.06 -0.02 -0.08 0.01 -0.01 0.03 3 6 0.00 0.00 0.01 0.06 0.13 0.05 0.05 0.08 0.05 4 6 0.00 0.00 -0.01 0.06 -0.13 0.05 -0.05 0.08 -0.05 5 6 0.00 0.00 0.00 -0.06 0.02 -0.08 -0.01 -0.01 -0.03 6 6 0.00 0.00 0.00 0.02 0.05 0.06 -0.01 -0.03 -0.02 7 1 0.00 -0.01 0.01 0.04 -0.14 0.12 -0.03 0.23 -0.13 8 1 0.00 0.00 0.01 -0.06 -0.02 -0.03 -0.16 -0.01 -0.28 9 1 0.02 0.06 0.03 -0.13 -0.27 -0.14 -0.13 -0.29 -0.13 10 1 -0.02 0.06 -0.03 -0.13 0.27 -0.13 0.13 -0.29 0.13 11 1 0.00 0.00 -0.01 -0.06 0.02 -0.03 0.16 -0.01 0.28 12 1 0.00 -0.01 -0.01 0.04 0.14 0.12 0.03 0.23 0.13 13 6 -0.06 -0.06 -0.05 0.02 0.03 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.06 -0.06 0.05 0.02 -0.03 0.00 0.00 0.00 0.00 16 1 0.36 0.46 0.22 -0.14 -0.07 -0.02 0.01 0.00 0.00 17 1 0.00 -0.40 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.36 0.46 -0.22 -0.14 0.07 -0.02 -0.01 0.00 0.00 20 8 -0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.00 -0.07 0.02 -0.23 0.42 -0.23 0.18 -0.35 0.17 23 1 0.00 -0.07 -0.02 -0.23 -0.42 -0.23 -0.18 -0.35 -0.17 43 44 45 A A A Frequencies -- 1405.1503 1459.6716 1461.3318 Red. masses -- 1.5823 1.3465 2.8444 Frc consts -- 1.8408 1.6903 3.5787 IR Inten -- 2.7874 5.4435 58.7701 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 2 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 3 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 4 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 5 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 6 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 7 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.11 -0.08 8 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 9 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 10 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 11 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 12 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 13 6 0.00 0.00 0.00 -0.04 -0.03 -0.04 0.07 0.23 0.01 14 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 15 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 16 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.18 17 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 -0.01 -0.07 18 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 -0.01 0.03 19 1 0.00 0.00 0.00 -0.11 0.15 -0.05 -0.41 0.16 -0.17 20 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 21 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 22 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 23 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 46 47 48 A A A Frequencies -- 1483.5732 1518.1588 1539.0118 Red. masses -- 1.8470 1.0984 1.2153 Frc consts -- 2.3951 1.4916 1.6960 IR Inten -- 9.7054 0.8048 9.8883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 -0.04 0.02 2 6 0.06 0.00 0.13 0.00 -0.01 0.01 -0.01 0.01 -0.02 3 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 0.04 -0.04 0.04 4 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 0.04 0.04 0.04 5 6 0.06 0.00 0.13 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 6 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 0.04 0.02 7 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 0.03 -0.02 8 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 0.02 0.01 0.01 9 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 0.25 -0.42 10 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 -0.25 -0.42 11 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 0.02 -0.01 0.01 12 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 -0.03 -0.02 13 6 0.01 0.04 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 15 6 0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 0.05 0.00 16 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 0.07 0.03 0.05 17 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 0.03 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 19 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 0.07 -0.03 0.05 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 -0.44 -0.23 0.02 23 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 -0.44 0.23 0.02 49 50 51 A A A Frequencies -- 1569.0051 1573.4932 1613.1832 Red. masses -- 2.6935 1.2351 3.8030 Frc consts -- 3.9067 1.8016 5.8310 IR Inten -- 18.6794 1.1881 1.7827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 -0.09 0.00 0.05 -0.02 0.07 -0.12 0.22 2 6 0.03 -0.08 0.09 0.01 -0.02 0.02 -0.08 0.09 -0.21 3 6 0.02 0.02 0.01 0.00 0.01 0.00 0.02 -0.01 0.03 4 6 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.03 5 6 0.03 0.08 0.09 0.01 0.02 0.02 0.08 0.09 0.21 6 6 -0.02 -0.19 -0.09 0.00 -0.05 -0.02 -0.07 -0.12 -0.21 7 1 0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 8 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 0.24 9 1 -0.06 0.04 -0.26 -0.01 0.00 -0.06 0.03 -0.05 0.13 10 1 -0.06 -0.04 -0.26 -0.01 0.00 -0.06 -0.03 -0.05 -0.13 11 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 -0.24 12 1 0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 13 6 0.00 0.13 0.01 0.01 0.05 0.01 0.01 0.00 0.00 14 6 0.06 0.00 0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 15 6 0.00 -0.13 0.01 0.01 -0.05 0.01 -0.01 0.00 0.00 16 1 -0.08 -0.05 -0.13 -0.04 -0.02 -0.04 -0.02 0.01 0.02 17 1 -0.23 0.00 -0.36 0.38 0.00 0.57 0.00 0.00 0.00 18 1 -0.38 0.00 0.12 0.66 0.00 -0.19 0.00 0.00 0.00 19 1 -0.08 0.05 -0.13 -0.04 0.02 -0.04 0.02 0.01 -0.02 20 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 -0.31 -0.01 -0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 23 1 -0.31 0.01 -0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 52 53 54 A A A Frequencies -- 2966.7499 3016.4998 3032.3270 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5609 5.6902 5.7451 IR Inten -- 203.7027 36.2205 76.4921 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 -0.04 0.03 -0.02 -0.03 0.03 -0.02 4 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 9 1 0.01 0.00 0.00 0.53 -0.18 -0.15 0.49 -0.16 -0.14 10 1 0.01 0.00 0.00 -0.53 -0.18 0.15 0.48 0.16 -0.14 11 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 18 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.09 -0.13 -0.36 -0.10 0.16 0.43 23 1 0.00 0.00 0.01 -0.09 -0.13 0.36 -0.10 -0.15 0.41 55 56 57 A A A Frequencies -- 3033.4119 3058.2793 3111.4027 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9809 6.0807 6.2501 IR Inten -- 3.7311 54.7836 40.9664 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 -0.04 -0.01 0.05 -0.04 0.00 0.05 0.00 0.00 0.00 4 6 0.04 -0.01 -0.05 -0.04 0.00 0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.35 -0.13 -0.08 0.42 -0.15 -0.10 0.00 0.00 0.00 10 1 -0.37 -0.13 0.09 0.42 0.15 -0.10 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.11 0.20 0.53 0.10 -0.19 -0.49 0.00 0.00 0.00 23 1 0.11 0.21 -0.54 0.10 0.19 -0.49 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3523 3163.3309 3182.7983 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 17.9913 2.4070 29.6961 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.01 0.01 0.01 -0.02 -0.02 -0.04 2 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.03 0.00 3 6 0.00 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 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 6 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 0.02 -0.02 0.04 7 1 -0.13 -0.16 -0.24 -0.08 -0.11 -0.16 0.26 0.31 0.49 8 1 0.08 0.62 -0.03 0.09 0.67 -0.03 0.04 0.31 -0.02 9 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 11 1 -0.09 0.62 0.03 0.09 -0.67 -0.03 -0.04 0.31 0.02 12 1 0.13 -0.16 0.24 -0.08 0.11 -0.16 -0.26 0.31 -0.49 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 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 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 23 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 61 62 63 A A A Frequencies -- 3198.6306 3240.3034 3259.6868 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6113 6.7383 6.9031 IR Inten -- 25.2836 0.3568 8.2211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 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 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 0.27 -0.34 0.51 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 16 1 0.00 0.00 0.00 0.21 -0.43 0.51 0.20 -0.44 0.51 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.00 0.00 -0.21 -0.43 -0.52 0.20 0.44 0.51 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.908411806.341081945.83726 X 0.99964 0.00000 0.02685 Y 0.00000 1.00000 0.00002 Z -0.02685 -0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95338 0.99911 0.92749 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.4 (Joules/Mol) 121.38776 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.69 159.73 189.81 233.99 241.12 (Kelvin) 334.56 380.61 562.73 758.98 790.28 838.13 859.49 1008.53 1071.34 1123.89 1176.30 1177.40 1205.11 1222.07 1247.24 1332.10 1383.31 1383.74 1398.64 1450.44 1463.12 1474.67 1513.38 1542.91 1554.23 1599.02 1674.68 1708.80 1714.08 1724.95 1744.59 1775.33 1856.88 1877.64 1904.99 1971.55 2021.70 2100.14 2102.53 2134.53 2184.29 2214.29 2257.45 2263.90 2321.01 4268.49 4340.06 4362.84 4364.40 4400.18 4476.61 4547.04 4551.32 4579.33 4602.11 4662.07 4689.96 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158436 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286710 Sum of electronic and thermal Free Energies= -500.332150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.342 36.671 95.637 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.105 Vibration 1 0.597 1.971 4.275 Vibration 2 0.607 1.940 3.251 Vibration 3 0.612 1.921 2.918 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.632 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133238D-72 -72.875371 -167.801742 Total V=0 0.126582D+17 16.102372 37.077082 Vib (Bot) 0.280179D-86 -86.552564 -199.294644 Vib (Bot) 1 0.313549D+01 0.496305 1.142784 Vib (Bot) 2 0.184447D+01 0.265872 0.612194 Vib (Bot) 3 0.154455D+01 0.188801 0.434730 Vib (Bot) 4 0.124207D+01 0.094147 0.216780 Vib (Bot) 5 0.120344D+01 0.080423 0.185180 Vib (Bot) 6 0.846091D+00 -0.072583 -0.167128 Vib (Bot) 7 0.732575D+00 -0.135148 -0.311189 Vib (Bot) 8 0.458656D+00 -0.338513 -0.779456 Vib (Bot) 9 0.303871D+00 -0.517310 -1.191151 Vib (Bot) 10 0.285912D+00 -0.543768 -1.252073 Vib (Bot) 11 0.260922D+00 -0.583490 -1.343535 Vib (Bot) 12 0.250636D+00 -0.600957 -1.383754 Vib (V=0) 0.266182D+03 2.425179 5.584181 Vib (V=0) 1 0.367510D+01 0.565269 1.301581 Vib (V=0) 2 0.241104D+01 0.382205 0.880059 Vib (V=0) 3 0.212346D+01 0.327044 0.753047 Vib (V=0) 4 0.183893D+01 0.264566 0.609185 Vib (V=0) 5 0.180317D+01 0.256037 0.589547 Vib (V=0) 6 0.148279D+01 0.171079 0.393923 Vib (V=0) 7 0.138694D+01 0.142058 0.327101 Vib (V=0) 8 0.117850D+01 0.071330 0.164244 Vib (V=0) 9 0.108510D+01 0.035468 0.081669 Vib (V=0) 10 0.107597D+01 0.031802 0.073226 Vib (V=0) 11 0.106399D+01 0.026936 0.062022 Vib (V=0) 12 0.105930D+01 0.025020 0.057610 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645081D+06 5.809614 13.377131 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001448 -0.000018928 -0.000020049 2 6 0.000012243 -0.000007078 0.000014028 3 6 -0.000000858 0.000000812 0.000001956 4 6 -0.000003607 0.000001365 -0.000000814 5 6 0.000012924 -0.000002400 0.000008480 6 6 -0.000002651 0.000017682 -0.000004752 7 1 0.000007636 0.000000813 0.000004546 8 1 0.000000536 0.000000452 0.000000616 9 1 0.000000600 0.000000656 -0.000000670 10 1 0.000000099 -0.000000557 -0.000000449 11 1 0.000002189 0.000000090 0.000001785 12 1 0.000004874 0.000002259 -0.000000314 13 6 0.000014785 0.000014062 -0.000008124 14 6 -0.000005070 -0.000000147 0.000003439 15 6 -0.000022252 -0.000021745 -0.000023468 16 1 -0.000003059 -0.000000422 0.000003016 17 1 -0.000000437 0.000000222 0.000001143 18 1 0.000000029 -0.000001851 -0.000000160 19 1 0.000006213 0.000006754 0.000002190 20 8 -0.000013538 0.000000357 0.000005710 21 8 -0.000013178 0.000007445 0.000013277 22 1 0.000003367 0.000000657 -0.000001062 23 1 -0.000002292 -0.000000495 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023468 RMS 0.000008233 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035398 RMS 0.000007716 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07414 0.00071 0.00216 0.00505 0.00763 Eigenvalues --- 0.01390 0.01469 0.01561 0.01978 0.02372 Eigenvalues --- 0.02523 0.02634 0.03422 0.03754 0.04172 Eigenvalues --- 0.04436 0.04828 0.05008 0.05254 0.06310 Eigenvalues --- 0.07354 0.07877 0.08138 0.08408 0.08884 Eigenvalues --- 0.09168 0.10008 0.10449 0.10792 0.10923 Eigenvalues --- 0.11621 0.11951 0.12154 0.15141 0.15706 Eigenvalues --- 0.17151 0.18973 0.20393 0.25020 0.25990 Eigenvalues --- 0.26479 0.27065 0.28194 0.29139 0.31557 Eigenvalues --- 0.31992 0.32356 0.33083 0.33214 0.33593 Eigenvalues --- 0.35282 0.35391 0.35465 0.35767 0.35898 Eigenvalues --- 0.37068 0.37127 0.37318 0.41239 0.43291 Eigenvalues --- 0.47248 0.49735 0.50352 Eigenvectors required to have negative eigenvalues: R6 D52 D64 D44 D51 1 -0.55192 0.21410 -0.21365 -0.19974 -0.19300 D38 R16 D17 D3 D56 1 0.18896 0.18069 -0.17853 0.16131 0.15520 Angle between quadratic step and forces= 85.08 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024268 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61302 -0.00001 0.00000 0.00004 0.00004 2.61306 R2 2.66725 0.00002 0.00000 -0.00002 -0.00002 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86222 0.00000 0.00000 0.00001 0.00001 2.86224 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 4.34894 0.00004 0.00000 -0.00062 -0.00062 4.34832 R7 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R8 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R9 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R12 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.61304 -0.00001 0.00000 0.00002 0.00002 2.61306 R14 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R15 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.61419 -0.00001 0.00000 0.00006 0.00006 2.61425 R17 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R18 2.63203 0.00002 0.00000 0.00009 0.00009 2.63212 R19 2.08725 0.00000 0.00000 0.00001 0.00001 2.08725 R20 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06655 R21 2.68443 0.00000 0.00000 -0.00003 -0.00003 2.68440 R22 2.68439 0.00000 0.00000 0.00001 0.00001 2.68440 R23 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R24 2.63209 0.00002 0.00000 0.00004 0.00004 2.63212 A1 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A2 2.09664 0.00000 0.00000 0.00004 0.00004 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 2.10613 -0.00001 0.00000 -0.00006 -0.00006 2.10607 A5 2.07697 0.00001 0.00000 -0.00002 -0.00002 2.07695 A6 1.69836 0.00001 0.00000 0.00014 0.00014 1.69849 A7 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02368 A8 1.64391 0.00001 0.00000 0.00003 0.00003 1.64394 A9 1.73619 -0.00002 0.00000 0.00007 0.00007 1.73626 A10 1.96919 0.00001 0.00000 -0.00001 -0.00001 1.96917 A11 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A12 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A13 1.90562 -0.00001 0.00000 0.00000 0.00000 1.90562 A14 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A15 1.83823 0.00000 0.00000 0.00002 0.00002 1.83825 A16 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A17 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A18 1.93665 0.00000 0.00000 0.00002 0.00002 1.93667 A19 1.88601 0.00000 0.00000 -0.00004 -0.00004 1.88597 A20 1.92269 0.00000 0.00000 0.00005 0.00005 1.92274 A21 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A22 2.10613 0.00000 0.00000 -0.00006 -0.00006 2.10607 A23 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A24 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A25 2.06895 0.00000 0.00000 -0.00001 -0.00001 2.06893 A26 2.09020 0.00000 0.00000 0.00004 0.00004 2.09024 A27 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A28 1.86822 0.00003 0.00000 0.00017 0.00017 1.86838 A29 1.54592 -0.00002 0.00000 0.00014 0.00014 1.54605 A30 1.78469 0.00000 0.00000 0.00014 0.00014 1.78483 A31 2.22099 0.00000 0.00000 -0.00011 -0.00011 2.22089 A32 1.90163 -0.00001 0.00000 -0.00007 -0.00007 1.90156 A33 2.03270 0.00000 0.00000 -0.00006 -0.00006 2.03264 A34 1.93003 0.00000 0.00000 0.00001 0.00001 1.93005 A35 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A36 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A37 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A38 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A39 1.87262 0.00000 0.00000 -0.00002 -0.00002 1.87260 A40 2.22083 0.00000 0.00000 0.00006 0.00006 2.22089 A41 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A42 2.03263 -0.00001 0.00000 0.00001 0.00001 2.03264 A43 1.84721 0.00001 0.00000 0.00000 0.00000 1.84721 A44 1.84727 0.00000 0.00000 -0.00005 -0.00005 1.84721 D1 0.58076 0.00000 0.00000 0.00021 0.00021 0.58096 D2 -2.98719 -0.00001 0.00000 -0.00005 -0.00005 -2.98724 D3 -1.15245 -0.00002 0.00000 0.00010 0.00010 -1.15234 D4 -2.81052 0.00001 0.00000 0.00034 0.00034 -2.81018 D5 -0.09528 0.00000 0.00000 0.00008 0.00008 -0.09520 D6 1.73946 -0.00001 0.00000 0.00024 0.00024 1.73970 D7 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D8 2.89294 0.00000 0.00000 0.00004 0.00004 2.89298 D9 -2.89273 -0.00001 0.00000 -0.00026 -0.00026 -2.89298 D10 0.00010 -0.00001 0.00000 -0.00010 -0.00010 0.00000 D11 -0.55041 0.00000 0.00000 -0.00007 -0.00007 -0.55048 D12 1.55816 -0.00001 0.00000 -0.00007 -0.00007 1.55809 D13 -2.72537 -0.00001 0.00000 -0.00006 -0.00006 -2.72543 D14 3.00515 0.00001 0.00000 0.00019 0.00019 3.00534 D15 -1.16946 0.00000 0.00000 0.00018 0.00018 -1.16928 D16 0.83019 0.00000 0.00000 0.00020 0.00020 0.83039 D17 1.21333 0.00002 0.00000 0.00010 0.00010 1.21342 D18 -2.96129 0.00001 0.00000 0.00009 0.00009 -2.96120 D19 -0.96164 0.00001 0.00000 0.00011 0.00011 -0.96153 D20 0.99658 -0.00001 0.00000 -0.00007 -0.00007 0.99651 D21 -3.03977 0.00000 0.00000 -0.00009 -0.00009 -3.03987 D22 -1.00134 -0.00001 0.00000 -0.00011 -0.00011 -1.00145 D23 -1.12703 0.00000 0.00000 -0.00003 -0.00003 -1.12706 D24 1.11981 0.00000 0.00000 -0.00006 -0.00006 1.11975 D25 -3.12494 0.00000 0.00000 -0.00008 -0.00008 -3.12502 D26 3.11069 0.00000 0.00000 -0.00004 -0.00004 3.11066 D27 -0.92566 0.00000 0.00000 -0.00006 -0.00006 -0.92572 D28 1.11278 0.00000 0.00000 -0.00008 -0.00008 1.11270 D29 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D30 2.09750 0.00000 0.00000 -0.00019 -0.00019 2.09732 D31 -2.16712 0.00000 0.00000 -0.00020 -0.00020 -2.16732 D32 -2.09720 0.00000 0.00000 -0.00012 -0.00012 -2.09732 D33 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D34 2.01874 0.00000 0.00000 -0.00020 -0.00020 2.01855 D35 2.16746 0.00000 0.00000 -0.00015 -0.00015 2.16732 D36 -2.01834 0.00000 0.00000 -0.00021 -0.00021 -2.01855 D37 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D38 0.55026 0.00000 0.00000 0.00022 0.00022 0.55048 D39 -3.00535 0.00000 0.00000 0.00002 0.00002 -3.00534 D40 -1.55836 0.00000 0.00000 0.00027 0.00027 -1.55809 D41 1.16922 0.00000 0.00000 0.00007 0.00007 1.16928 D42 2.72515 0.00000 0.00000 0.00027 0.00027 2.72543 D43 -0.83046 0.00000 0.00000 0.00007 0.00007 -0.83039 D44 -0.58086 0.00000 0.00000 -0.00010 -0.00010 -0.58096 D45 2.81044 0.00000 0.00000 -0.00026 -0.00026 2.81018 D46 2.98713 0.00000 0.00000 0.00011 0.00011 2.98724 D47 0.09525 0.00000 0.00000 -0.00005 -0.00005 0.09520 D48 1.77306 -0.00001 0.00000 -0.00021 -0.00021 1.77285 D49 -1.91789 0.00000 0.00000 -0.00005 -0.00005 -1.91794 D50 0.00048 -0.00001 0.00000 -0.00048 -0.00048 0.00000 D51 2.59271 0.00000 0.00000 -0.00032 -0.00032 2.59239 D52 -2.59240 0.00000 0.00000 0.00000 0.00000 -2.59240 D53 -0.00016 0.00001 0.00000 0.00016 0.00016 0.00000 D54 2.16032 0.00002 0.00000 0.00033 0.00033 2.16065 D55 0.18706 -0.00001 0.00000 0.00010 0.00010 0.18717 D56 -2.47229 0.00000 0.00000 0.00054 0.00054 -2.47174 D57 1.78360 0.00000 0.00000 -0.00035 -0.00035 1.78325 D58 -2.37571 0.00000 0.00000 -0.00033 -0.00033 -2.37603 D59 -0.30110 0.00000 0.00000 -0.00033 -0.00033 -0.30144 D60 -1.78367 0.00000 0.00000 0.00042 0.00042 -1.78325 D61 2.37562 0.00000 0.00000 0.00041 0.00041 2.37603 D62 0.30102 0.00000 0.00000 0.00042 0.00042 0.30144 D63 -0.18681 -0.00001 0.00000 -0.00036 -0.00036 -0.18717 D64 2.47194 0.00000 0.00000 -0.00019 -0.00019 2.47174 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001291 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-7.113251D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3827 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,13) 2.3014 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5577 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0987 -DE/DX = 0.0 ! ! R9 R(3,23) 1.0983 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0987 -DE/DX = 0.0 ! ! R12 R(4,22) 1.0983 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3828 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0889 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0871 -DE/DX = 0.0 ! ! R16 R(13,15) 1.3834 -DE/DX = 0.0 ! ! R17 R(13,16) 1.0814 -DE/DX = 0.0 ! ! R18 R(13,20) 1.3928 -DE/DX = 0.0 ! ! R19 R(14,17) 1.1045 -DE/DX = 0.0 ! ! R20 R(14,18) 1.0936 -DE/DX = 0.0 ! ! R21 R(14,20) 1.4205 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(15,19) 1.0814 -DE/DX = 0.0 ! ! R24 R(15,21) 1.3928 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5417 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1287 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.762 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6723 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.0018 -DE/DX = 0.0 ! ! A6 A(1,2,13) 97.3086 -DE/DX = 0.0 ! ! A7 A(3,2,8) 115.9494 -DE/DX = 0.0 ! ! A8 A(3,2,13) 94.189 -DE/DX = 0.0 ! ! A9 A(8,2,13) 99.4765 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.8262 -DE/DX = 0.0 ! ! A11 A(2,3,9) 108.0577 -DE/DX = 0.0 ! ! A12 A(2,3,23) 110.1656 -DE/DX = 0.0 ! ! A13 A(4,3,9) 109.1842 -DE/DX = 0.0 ! ! A14 A(4,3,23) 110.9624 -DE/DX = 0.0 ! ! A15 A(9,3,23) 105.3227 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.8256 -DE/DX = 0.0 ! ! A17 A(3,4,10) 109.1852 -DE/DX = 0.0 ! ! A18 A(3,4,22) 110.9619 -DE/DX = 0.0 ! ! A19 A(5,4,10) 108.0602 -DE/DX = 0.0 ! ! A20 A(5,4,22) 110.1621 -DE/DX = 0.0 ! ! A21 A(10,4,22) 105.3242 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.6722 -DE/DX = 0.0 ! ! A23 A(4,5,11) 115.9487 -DE/DX = 0.0 ! ! A24 A(6,5,11) 119.0016 -DE/DX = 0.0 ! ! A25 A(1,6,5) 118.542 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.7598 -DE/DX = 0.0 ! ! A27 A(5,6,12) 120.1305 -DE/DX = 0.0 ! ! A28 A(2,13,15) 107.0409 -DE/DX = 0.0 ! ! A29 A(2,13,16) 88.5744 -DE/DX = 0.0 ! ! A30 A(2,13,20) 102.2552 -DE/DX = 0.0 ! ! A31 A(15,13,16) 127.2535 -DE/DX = 0.0 ! ! A32 A(15,13,20) 108.9553 -DE/DX = 0.0 ! ! A33 A(16,13,20) 116.4651 -DE/DX = 0.0 ! ! A34 A(17,14,18) 110.5828 -DE/DX = 0.0 ! ! A35 A(17,14,20) 109.8896 -DE/DX = 0.0 ! ! A36 A(17,14,21) 109.8911 -DE/DX = 0.0 ! ! A37 A(18,14,20) 109.5611 -DE/DX = 0.0 ! ! A38 A(18,14,21) 109.5608 -DE/DX = 0.0 ! ! A39 A(20,14,21) 107.2934 -DE/DX = 0.0 ! ! A40 A(13,15,19) 127.2439 -DE/DX = 0.0 ! ! A41 A(13,15,21) 108.9505 -DE/DX = 0.0 ! ! A42 A(19,15,21) 116.4612 -DE/DX = 0.0 ! ! A43 A(13,20,14) 105.8376 -DE/DX = 0.0 ! ! A44 A(14,21,15) 105.8406 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 33.2748 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -171.1532 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -66.0303 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -161.0312 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -5.4592 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 99.6637 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0067 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 165.7535 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -165.7411 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0057 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -31.5361 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 89.2762 -DE/DX = 0.0 ! ! D13 D(1,2,3,23) -156.1521 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 172.1827 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -67.0051 -DE/DX = 0.0 ! ! D16 D(8,2,3,23) 47.5666 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 69.5184 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) -169.6693 -DE/DX = 0.0 ! ! D19 D(13,2,3,23) -55.0976 -DE/DX = 0.0 ! ! D20 D(1,2,13,15) 57.0996 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) -174.1662 -DE/DX = 0.0 ! ! D22 D(1,2,13,20) -57.3724 -DE/DX = 0.0 ! ! D23 D(3,2,13,15) -64.5738 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 64.1603 -DE/DX = 0.0 ! ! D25 D(3,2,13,20) -179.0458 -DE/DX = 0.0 ! ! D26 D(8,2,13,15) 178.2295 -DE/DX = 0.0 ! ! D27 D(8,2,13,16) -53.0363 -DE/DX = 0.0 ! ! D28 D(8,2,13,20) 63.7576 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0071 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 120.1781 -DE/DX = 0.0 ! ! D31 D(2,3,4,22) -124.1669 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -120.1604 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 0.0105 -DE/DX = 0.0 ! ! D34 D(9,3,4,22) 115.6656 -DE/DX = 0.0 ! ! D35 D(23,3,4,5) 124.1866 -DE/DX = 0.0 ! ! D36 D(23,3,4,10) -115.6424 -DE/DX = 0.0 ! ! D37 D(23,3,4,22) 0.0126 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 31.5274 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -172.1942 -DE/DX = 0.0 ! ! D40 D(10,4,5,6) -89.2873 -DE/DX = 0.0 ! ! D41 D(10,4,5,11) 66.9911 -DE/DX = 0.0 ! ! D42 D(22,4,5,6) 156.1397 -DE/DX = 0.0 ! ! D43 D(22,4,5,11) -47.5819 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -33.2809 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 161.0266 -DE/DX = 0.0 ! ! D46 D(11,5,6,1) 171.1501 -DE/DX = 0.0 ! ! D47 D(11,5,6,12) 5.4577 -DE/DX = 0.0 ! ! D48 D(2,13,15,19) 101.5888 -DE/DX = 0.0 ! ! D49 D(2,13,15,21) -109.8872 -DE/DX = 0.0 ! ! D50 D(16,13,15,19) 0.0275 -DE/DX = 0.0 ! ! D51 D(16,13,15,21) 148.5516 -DE/DX = 0.0 ! ! D52 D(20,13,15,19) -148.5333 -DE/DX = 0.0 ! ! D53 D(20,13,15,21) -0.0093 -DE/DX = 0.0 ! ! D54 D(2,13,20,14) 123.7773 -DE/DX = 0.0 ! ! D55 D(15,13,20,14) 10.7178 -DE/DX = 0.0 ! ! D56 D(16,13,20,14) -141.6515 -DE/DX = 0.0 ! ! D57 D(17,14,20,13) 102.1928 -DE/DX = 0.0 ! ! D58 D(18,14,20,13) -136.118 -DE/DX = 0.0 ! ! D59 D(21,14,20,13) -17.252 -DE/DX = 0.0 ! ! D60 D(17,14,21,15) -102.1969 -DE/DX = 0.0 ! ! D61 D(18,14,21,15) 136.1131 -DE/DX = 0.0 ! ! D62 D(20,14,21,15) 17.247 -DE/DX = 0.0 ! ! D63 D(13,15,21,14) -10.7035 -DE/DX = 0.0 ! ! 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EXPRESSION OF DISBELIEF. Job cpu time: 0 days 0 hours 11 minutes 13.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 16:14:06 2017.